In [1]:
# NBVAL_SKIP
from openforcefield.typing.engines.smirnoff import forcefield
from openforcefield.typing.engines.smirnoff import forcefield_utils as ff_utils
from simtk import openmm
from simtk.openmm import XmlSerializer
from simtk.openmm import app
from simtk import unit
from openmoltools import system_checker
import parmed
import openeye.oechem as oechem
from simtk.openmm.app import PDBFile
In [2]:
# NBVAL_SKIP
pdbfile = PDBFile('cyclohexane_ethanol_0.4_0.6.pdb')
ff = forcefield.ForceField('forcefield/Frosst_AlkEthOH.offxml')
mols = []
flavor = oechem.OEIFlavor_Generic_Default | oechem.OEIFlavor_MOL2_Default | oechem.OEIFlavor_MOL2_Forcefield
for molname in ['cyclohexane', 'ethanol']:
ifs = oechem.oemolistream(molname+'.mol2')
ifs.SetFlavor( oechem.OEFormat_MOL2, flavor)
mol = oechem.OEGraphMol()
while oechem.OEReadMolecule(ifs, mol):
oechem.OETriposAtomNames(mol)
mols.append(oechem.OEGraphMol(mol))
#system = ff.createSystem( pdbfile.topology, mols)
system = ff.createSystem( pdbfile.topology, mols, chargeMethod='OECharges_AM1BCCSym')
#Swap in positions
integrator = openmm.VerletIntegrator(1.0 * unit.femtoseconds)
context = openmm.Context(system, integrator)
context.setPositions(pdbfile.positions)
# Create parmed Structure
structure = parmed.openmm.topsystem.load_topology( pdbfile.topology, system, pdbfile.positions)
# Write AMBER parameter/crd
#parmed.amber.AmberParm( system, structure)
#help(structure.save)
#Save prmtop
structure.save('system.prmtop', overwrite=True)
# Save crd
structure.save('system.crd', format='rst7', overwrite=True)
# Save in GROMACS too
structure.save('system.gro', overwrite = True)
structure.save('system.top', overwrite=True, format='gromacs')
In [3]:
# NBVAL_SKIP
# Evaluate energy of OpenMM system and AMBER system to check that they are still the same
parm = parmed.load_file('system.prmtop', 'system.crd')
ambersys = parm.createSystem(nonbondedMethod= app.NoCutoff, constraints = None, implicitSolvent = None)
groups0, groups1, energy0, energy1 = ff_utils.compare_system_energies( pdbfile.topology, pdbfile.topology, ambersys, system, pdbfile.positions)
Num (type) Num (type) Num (type) Num (type) per phase k0
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 3.000000 0.000000 0.753120
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 2.000000 180.000000 1.046000
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 1.000000 180.000000 0.836800
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5)- 3.000000 0.000000 0.753120
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5)- 2.000000 180.000000 1.046000
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5)- 1.000000 180.000000 0.836800
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5)- 3.000000 0.000000 0.753120
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5)- 2.000000 180.000000 1.046000
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5)- 1.000000 180.000000 0.836800
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5)- 3.000000 0.000000 0.753120
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5)- 2.000000 180.000000 1.046000
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5)- 1.000000 180.000000 0.836800
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5)- 3.000000 0.000000 0.753120
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5)- 2.000000 180.000000 1.046000
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5)- 1.000000 180.000000 0.836800
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5)- 3.000000 0.000000 0.753120
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5)- 2.000000 180.000000 1.046000
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5)- 1.000000 180.000000 0.836800
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5)- 3.000000 0.000000 0.753120
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5)- 2.000000 180.000000 1.046000
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5)- 1.000000 180.000000 0.836800
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4)- 3.000000 0.000000 0.753120
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4)- 2.000000 180.000000 1.046000
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4)- 1.000000 180.000000 0.836800
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5)- 3.000000 0.000000 0.753120
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5)- 2.000000 180.000000 1.046000
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5)- 1.000000 180.000000 0.836800
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5)- 3.000000 0.000000 0.753120
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5)- 2.000000 180.000000 1.046000
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5)- 1.000000 180.000000 0.836800
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5)- 3.000000 0.000000 0.753120
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5)- 2.000000 180.000000 1.046000
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5)- 1.000000 180.000000 0.836800
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5)- 3.000000 0.000000 0.753120
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5)- 2.000000 180.000000 1.046000
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5)- 1.000000 180.000000 0.836800
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5)- 3.000000 0.000000 0.753120
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5)- 2.000000 180.000000 1.046000
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5)- 1.000000 180.000000 0.836800
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5)- 3.000000 0.000000 0.753120
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5)- 2.000000 180.000000 1.046000
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5)- 1.000000 180.000000 0.836800
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6)- 3.000000 0.000000 0.753120
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6)- 2.000000 180.000000 1.046000
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6)- 1.000000 180.000000 0.836800
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5)- 3.000000 0.000000 0.753120
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5)- 2.000000 180.000000 1.046000
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5)- 1.000000 180.000000 0.836800
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5)- 3.000000 0.000000 0.753120
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5)- 2.000000 180.000000 1.046000
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5)- 1.000000 180.000000 0.836800
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5)- 3.000000 0.000000 0.753120
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5)- 2.000000 180.000000 1.046000
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5)- 1.000000 180.000000 0.836800
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5)- 3.000000 0.000000 0.753120
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5)- 2.000000 180.000000 1.046000
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5)- 1.000000 180.000000 0.836800
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5)- 3.000000 0.000000 0.753120
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5)- 2.000000 180.000000 1.046000
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5)- 1.000000 180.000000 0.836800
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5)- 3.000000 0.000000 0.753120
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5)- 2.000000 180.000000 1.046000
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5)- 1.000000 180.000000 0.836800
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5)- 3.000000 0.000000 0.753120
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5)- 2.000000 180.000000 1.046000
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5)- 1.000000 180.000000 0.836800
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5)- 3.000000 0.000000 0.753120
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5)- 2.000000 180.000000 1.046000
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5)- 1.000000 180.000000 0.836800
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4)- 3.000000 0.000000 0.753120
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4)- 2.000000 180.000000 1.046000
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4)- 1.000000 180.000000 0.836800
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5)- 3.000000 0.000000 0.753120
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5)- 2.000000 180.000000 1.046000
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5)- 1.000000 180.000000 0.836800
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5)- 3.000000 0.000000 0.753120
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5)- 2.000000 180.000000 1.046000
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5)- 1.000000 180.000000 0.836800
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5)- 3.000000 0.000000 0.753120
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5)- 2.000000 180.000000 1.046000
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5)- 1.000000 180.000000 0.836800
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5)- 3.000000 0.000000 0.753120
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5)- 2.000000 180.000000 1.046000
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5)- 1.000000 180.000000 0.836800
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5)- 3.000000 0.000000 0.753120
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5)- 2.000000 180.000000 1.046000
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5)- 1.000000 180.000000 0.836800
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5)- 3.000000 0.000000 0.753120
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5)- 2.000000 180.000000 1.046000
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5)- 1.000000 180.000000 0.836800
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6)- 3.000000 0.000000 0.753120
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6)- 2.000000 180.000000 1.046000
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6)- 1.000000 180.000000 0.836800
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5)- 3.000000 0.000000 0.753120
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5)- 2.000000 180.000000 1.046000
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5)- 1.000000 180.000000 0.836800
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5)- 3.000000 0.000000 0.753120
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5)- 2.000000 180.000000 1.046000
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5)- 1.000000 180.000000 0.836800
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5)- 3.000000 0.000000 0.753120
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5)- 2.000000 180.000000 1.046000
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5)- 1.000000 180.000000 0.836800
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5)- 3.000000 0.000000 0.753120
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5)- 2.000000 180.000000 1.046000
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5)- 1.000000 180.000000 0.836800
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5)- 3.000000 0.000000 0.753120
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5)- 2.000000 180.000000 1.046000
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5)- 1.000000 180.000000 0.836800
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5)- 3.000000 0.000000 0.753120
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5)- 2.000000 180.000000 1.046000
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5)- 1.000000 180.000000 0.836800
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5)- 3.000000 0.000000 0.753120
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5)- 2.000000 180.000000 1.046000
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5)- 1.000000 180.000000 0.836800
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5)- 3.000000 0.000000 0.753120
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5)- 2.000000 180.000000 1.046000
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5)- 1.000000 180.000000 0.836800
702 ( C1)- 703 ( C2)- 704 ( C3)- 705 ( C4)- 3.000000 0.000000 0.753120
702 ( C1)- 703 ( C2)- 704 ( C3)- 705 ( C4)- 2.000000 180.000000 1.046000
702 ( C1)- 703 ( C2)- 704 ( C3)- 705 ( C4)- 1.000000 180.000000 0.836800
721 ( C2)- 720 ( C1)- 725 ( C6)- 724 ( C5)- 3.000000 0.000000 0.753120
721 ( C2)- 720 ( C1)- 725 ( C6)- 724 ( C5)- 2.000000 180.000000 1.046000
721 ( C2)- 720 ( C1)- 725 ( C6)- 724 ( C5)- 1.000000 180.000000 0.836800
739 ( C2)- 738 ( C1)- 743 ( C6)- 742 ( C5)- 3.000000 0.000000 0.753120
739 ( C2)- 738 ( C1)- 743 ( C6)- 742 ( C5)- 2.000000 180.000000 1.046000
739 ( C2)- 738 ( C1)- 743 ( C6)- 742 ( C5)- 1.000000 180.000000 0.836800
757 ( C2)- 756 ( C1)- 761 ( C6)- 760 ( C5)- 3.000000 0.000000 0.753120
757 ( C2)- 756 ( C1)- 761 ( C6)- 760 ( C5)- 2.000000 180.000000 1.046000
757 ( C2)- 756 ( C1)- 761 ( C6)- 760 ( C5)- 1.000000 180.000000 0.836800
775 ( C2)- 774 ( C1)- 779 ( C6)- 778 ( C5)- 3.000000 0.000000 0.753120
775 ( C2)- 774 ( C1)- 779 ( C6)- 778 ( C5)- 2.000000 180.000000 1.046000
775 ( C2)- 774 ( C1)- 779 ( C6)- 778 ( C5)- 1.000000 180.000000 0.836800
793 ( C2)- 792 ( C1)- 797 ( C6)- 796 ( C5)- 3.000000 0.000000 0.753120
793 ( C2)- 792 ( C1)- 797 ( C6)- 796 ( C5)- 2.000000 180.000000 1.046000
793 ( C2)- 792 ( C1)- 797 ( C6)- 796 ( C5)- 1.000000 180.000000 0.836800
811 ( C2)- 810 ( C1)- 815 ( C6)- 814 ( C5)- 3.000000 0.000000 0.753120
811 ( C2)- 810 ( C1)- 815 ( C6)- 814 ( C5)- 2.000000 180.000000 1.046000
811 ( C2)- 810 ( C1)- 815 ( C6)- 814 ( C5)- 1.000000 180.000000 0.836800
830 ( C3)- 831 ( C4)- 832 ( C5)- 833 ( C6)- 3.000000 0.000000 0.753120
830 ( C3)- 831 ( C4)- 832 ( C5)- 833 ( C6)- 2.000000 180.000000 1.046000
830 ( C3)- 831 ( C4)- 832 ( C5)- 833 ( C6)- 1.000000 180.000000 0.836800
847 ( C2)- 846 ( C1)- 851 ( C6)- 850 ( C5)- 3.000000 0.000000 0.753120
847 ( C2)- 846 ( C1)- 851 ( C6)- 850 ( C5)- 2.000000 180.000000 1.046000
847 ( C2)- 846 ( C1)- 851 ( C6)- 850 ( C5)- 1.000000 180.000000 0.836800
865 ( C2)- 864 ( C1)- 869 ( C6)- 868 ( C5)- 3.000000 0.000000 0.753120
865 ( C2)- 864 ( C1)- 869 ( C6)- 868 ( C5)- 2.000000 180.000000 1.046000
865 ( C2)- 864 ( C1)- 869 ( C6)- 868 ( C5)- 1.000000 180.000000 0.836800
883 ( C2)- 882 ( C1)- 887 ( C6)- 886 ( C5)- 3.000000 0.000000 0.753120
883 ( C2)- 882 ( C1)- 887 ( C6)- 886 ( C5)- 2.000000 180.000000 1.046000
883 ( C2)- 882 ( C1)- 887 ( C6)- 886 ( C5)- 1.000000 180.000000 0.836800
901 ( C2)- 900 ( C1)- 905 ( C6)- 904 ( C5)- 3.000000 0.000000 0.753120
901 ( C2)- 900 ( C1)- 905 ( C6)- 904 ( C5)- 2.000000 180.000000 1.046000
901 ( C2)- 900 ( C1)- 905 ( C6)- 904 ( C5)- 1.000000 180.000000 0.836800
919 ( C2)- 918 ( C1)- 923 ( C6)- 922 ( C5)- 3.000000 0.000000 0.753120
919 ( C2)- 918 ( C1)- 923 ( C6)- 922 ( C5)- 2.000000 180.000000 1.046000
919 ( C2)- 918 ( C1)- 923 ( C6)- 922 ( C5)- 1.000000 180.000000 0.836800
937 ( C2)- 936 ( C1)- 941 ( C6)- 940 ( C5)- 3.000000 0.000000 0.753120
937 ( C2)- 936 ( C1)- 941 ( C6)- 940 ( C5)- 2.000000 180.000000 1.046000
937 ( C2)- 936 ( C1)- 941 ( C6)- 940 ( C5)- 1.000000 180.000000 0.836800
955 ( C2)- 954 ( C1)- 959 ( C6)- 958 ( C5)- 3.000000 0.000000 0.753120
955 ( C2)- 954 ( C1)- 959 ( C6)- 958 ( C5)- 2.000000 180.000000 1.046000
955 ( C2)- 954 ( C1)- 959 ( C6)- 958 ( C5)- 1.000000 180.000000 0.836800
973 ( C2)- 972 ( C1)- 977 ( C6)- 976 ( C5)- 3.000000 0.000000 0.753120
973 ( C2)- 972 ( C1)- 977 ( C6)- 976 ( C5)- 2.000000 180.000000 1.046000
973 ( C2)- 972 ( C1)- 977 ( C6)- 976 ( C5)- 1.000000 180.000000 0.836800
990 ( C1)- 991 ( C2)- 992 ( C3)- 993 ( C4)- 3.000000 0.000000 0.753120
990 ( C1)- 991 ( C2)- 992 ( C3)- 993 ( C4)- 2.000000 180.000000 1.046000
990 ( C1)- 991 ( C2)- 992 ( C3)- 993 ( C4)- 1.000000 180.000000 0.836800
1009 ( C2)- 1008 ( C1)- 1013 ( C6)- 1012 ( C5)- 3.000000 0.000000 0.753120
1009 ( C2)- 1008 ( C1)- 1013 ( C6)- 1012 ( C5)- 2.000000 180.000000 1.046000
1009 ( C2)- 1008 ( C1)- 1013 ( C6)- 1012 ( C5)- 1.000000 180.000000 0.836800
1027 ( C2)- 1026 ( C1)- 1031 ( C6)- 1030 ( C5)- 3.000000 0.000000 0.753120
1027 ( C2)- 1026 ( C1)- 1031 ( C6)- 1030 ( C5)- 2.000000 180.000000 1.046000
1027 ( C2)- 1026 ( C1)- 1031 ( C6)- 1030 ( C5)- 1.000000 180.000000 0.836800
1045 ( C2)- 1044 ( C1)- 1049 ( C6)- 1048 ( C5)- 3.000000 0.000000 0.753120
1045 ( C2)- 1044 ( C1)- 1049 ( C6)- 1048 ( C5)- 2.000000 180.000000 1.046000
1045 ( C2)- 1044 ( C1)- 1049 ( C6)- 1048 ( C5)- 1.000000 180.000000 0.836800
1063 ( C2)- 1062 ( C1)- 1067 ( C6)- 1066 ( C5)- 3.000000 0.000000 0.753120
1063 ( C2)- 1062 ( C1)- 1067 ( C6)- 1066 ( C5)- 2.000000 180.000000 1.046000
1063 ( C2)- 1062 ( C1)- 1067 ( C6)- 1066 ( C5)- 1.000000 180.000000 0.836800
1081 ( C2)- 1080 ( C1)- 1085 ( C6)- 1084 ( C5)- 3.000000 0.000000 0.753120
1081 ( C2)- 1080 ( C1)- 1085 ( C6)- 1084 ( C5)- 2.000000 180.000000 1.046000
1081 ( C2)- 1080 ( C1)- 1085 ( C6)- 1084 ( C5)- 1.000000 180.000000 0.836800
1099 ( C2)- 1098 ( C1)- 1103 ( C6)- 1102 ( C5)- 3.000000 0.000000 0.753120
1099 ( C2)- 1098 ( C1)- 1103 ( C6)- 1102 ( C5)- 2.000000 180.000000 1.046000
1099 ( C2)- 1098 ( C1)- 1103 ( C6)- 1102 ( C5)- 1.000000 180.000000 0.836800
1118 ( C3)- 1119 ( C4)- 1120 ( C5)- 1121 ( C6)- 3.000000 0.000000 0.753120
1118 ( C3)- 1119 ( C4)- 1120 ( C5)- 1121 ( C6)- 2.000000 180.000000 1.046000
1118 ( C3)- 1119 ( C4)- 1120 ( C5)- 1121 ( C6)- 1.000000 180.000000 0.836800
1135 ( C2)- 1134 ( C1)- 1139 ( C6)- 1138 ( C5)- 3.000000 0.000000 0.753120
1135 ( C2)- 1134 ( C1)- 1139 ( C6)- 1138 ( C5)- 2.000000 180.000000 1.046000
1135 ( C2)- 1134 ( C1)- 1139 ( C6)- 1138 ( C5)- 1.000000 180.000000 0.836800
1153 ( C2)- 1152 ( C1)- 1157 ( C6)- 1156 ( C5)- 3.000000 0.000000 0.753120
1153 ( C2)- 1152 ( C1)- 1157 ( C6)- 1156 ( C5)- 2.000000 180.000000 1.046000
1153 ( C2)- 1152 ( C1)- 1157 ( C6)- 1156 ( C5)- 1.000000 180.000000 0.836800
1171 ( C2)- 1170 ( C1)- 1175 ( C6)- 1174 ( C5)- 3.000000 0.000000 0.753120
1171 ( C2)- 1170 ( C1)- 1175 ( C6)- 1174 ( C5)- 2.000000 180.000000 1.046000
1171 ( C2)- 1170 ( C1)- 1175 ( C6)- 1174 ( C5)- 1.000000 180.000000 0.836800
1189 ( C2)- 1188 ( C1)- 1193 ( C6)- 1192 ( C5)- 3.000000 0.000000 0.753120
1189 ( C2)- 1188 ( C1)- 1193 ( C6)- 1192 ( C5)- 2.000000 180.000000 1.046000
1189 ( C2)- 1188 ( C1)- 1193 ( C6)- 1192 ( C5)- 1.000000 180.000000 0.836800
1207 ( C2)- 1206 ( C1)- 1211 ( C6)- 1210 ( C5)- 3.000000 0.000000 0.753120
1207 ( C2)- 1206 ( C1)- 1211 ( C6)- 1210 ( C5)- 2.000000 180.000000 1.046000
1207 ( C2)- 1206 ( C1)- 1211 ( C6)- 1210 ( C5)- 1.000000 180.000000 0.836800
1225 ( C2)- 1224 ( C1)- 1229 ( C6)- 1228 ( C5)- 3.000000 0.000000 0.753120
1225 ( C2)- 1224 ( C1)- 1229 ( C6)- 1228 ( C5)- 2.000000 180.000000 1.046000
1225 ( C2)- 1224 ( C1)- 1229 ( C6)- 1228 ( C5)- 1.000000 180.000000 0.836800
1243 ( C2)- 1242 ( C1)- 1247 ( C6)- 1246 ( C5)- 3.000000 0.000000 0.753120
1243 ( C2)- 1242 ( C1)- 1247 ( C6)- 1246 ( C5)- 2.000000 180.000000 1.046000
1243 ( C2)- 1242 ( C1)- 1247 ( C6)- 1246 ( C5)- 1.000000 180.000000 0.836800
1261 ( C2)- 1260 ( C1)- 1265 ( C6)- 1264 ( C5)- 3.000000 0.000000 0.753120
1261 ( C2)- 1260 ( C1)- 1265 ( C6)- 1264 ( C5)- 2.000000 180.000000 1.046000
1261 ( C2)- 1260 ( C1)- 1265 ( C6)- 1264 ( C5)- 1.000000 180.000000 0.836800
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1944 ( C1)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 1.000000 0.000000 1.046000
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 3.000000 0.000000 0.669440
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 1.000000 0.000000 1.046000
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 3.000000 0.000000 0.669440
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 1.000000 0.000000 1.046000
1971 ( C1)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 3.000000 0.000000 0.669440
1971 ( C1)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 1.000000 0.000000 1.046000
1980 ( C1)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 3.000000 0.000000 0.669440
1980 ( C1)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 1.000000 0.000000 1.046000
1989 ( C1)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6)- 3.000000 0.000000 0.669440
1989 ( C1)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6)- 1.000000 0.000000 1.046000
1998 ( C1)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6)- 3.000000 0.000000 0.669440
1998 ( C1)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6)- 1.000000 0.000000 1.046000
2007 ( C1)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6)- 3.000000 0.000000 0.669440
2007 ( C1)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6)- 1.000000 0.000000 1.046000
2016 ( C1)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6)- 3.000000 0.000000 0.669440
2016 ( C1)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6)- 1.000000 0.000000 1.046000
2025 ( C1)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6)- 3.000000 0.000000 0.669440
2025 ( C1)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6)- 1.000000 0.000000 1.046000
2034 ( C1)- 2035 ( C2)- 2036 ( O1)- 2042 ( H6)- 3.000000 0.000000 0.669440
2034 ( C1)- 2035 ( C2)- 2036 ( O1)- 2042 ( H6)- 1.000000 0.000000 1.046000
2043 ( C1)- 2044 ( C2)- 2045 ( O1)- 2051 ( H6)- 3.000000 0.000000 0.669440
2043 ( C1)- 2044 ( C2)- 2045 ( O1)- 2051 ( H6)- 1.000000 0.000000 1.046000
2052 ( C1)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6)- 3.000000 0.000000 0.669440
2052 ( C1)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6)- 1.000000 0.000000 1.046000
2061 ( C1)- 2062 ( C2)- 2063 ( O1)- 2069 ( H6)- 3.000000 0.000000 0.669440
2061 ( C1)- 2062 ( C2)- 2063 ( O1)- 2069 ( H6)- 1.000000 0.000000 1.046000
2070 ( C1)- 2071 ( C2)- 2072 ( O1)- 2078 ( H6)- 3.000000 0.000000 0.669440
2070 ( C1)- 2071 ( C2)- 2072 ( O1)- 2078 ( H6)- 1.000000 0.000000 1.046000
2079 ( C1)- 2080 ( C2)- 2081 ( O1)- 2087 ( H6)- 3.000000 0.000000 0.669440
2079 ( C1)- 2080 ( C2)- 2081 ( O1)- 2087 ( H6)- 1.000000 0.000000 1.046000
2088 ( C1)- 2089 ( C2)- 2090 ( O1)- 2096 ( H6)- 3.000000 0.000000 0.669440
2088 ( C1)- 2089 ( C2)- 2090 ( O1)- 2096 ( H6)- 1.000000 0.000000 1.046000
2097 ( C1)- 2098 ( C2)- 2099 ( O1)- 2105 ( H6)- 3.000000 0.000000 0.669440
2097 ( C1)- 2098 ( C2)- 2099 ( O1)- 2105 ( H6)- 1.000000 0.000000 1.046000
2106 ( C1)- 2107 ( C2)- 2108 ( O1)- 2114 ( H6)- 3.000000 0.000000 0.669440
2106 ( C1)- 2107 ( C2)- 2108 ( O1)- 2114 ( H6)- 1.000000 0.000000 1.046000
2115 ( C1)- 2116 ( C2)- 2117 ( O1)- 2123 ( H6)- 3.000000 0.000000 0.669440
2115 ( C1)- 2116 ( C2)- 2117 ( O1)- 2123 ( H6)- 1.000000 0.000000 1.046000
2124 ( C1)- 2125 ( C2)- 2126 ( O1)- 2132 ( H6)- 3.000000 0.000000 0.669440
2124 ( C1)- 2125 ( C2)- 2126 ( O1)- 2132 ( H6)- 1.000000 0.000000 1.046000
2133 ( C1)- 2134 ( C2)- 2135 ( O1)- 2141 ( H6)- 3.000000 0.000000 0.669440
2133 ( C1)- 2134 ( C2)- 2135 ( O1)- 2141 ( H6)- 1.000000 0.000000 1.046000
2142 ( C1)- 2143 ( C2)- 2144 ( O1)- 2150 ( H6)- 3.000000 0.000000 0.669440
2142 ( C1)- 2143 ( C2)- 2144 ( O1)- 2150 ( H6)- 1.000000 0.000000 1.046000
2151 ( C1)- 2152 ( C2)- 2153 ( O1)- 2159 ( H6)- 3.000000 0.000000 0.669440
2151 ( C1)- 2152 ( C2)- 2153 ( O1)- 2159 ( H6)- 1.000000 0.000000 1.046000
2160 ( C1)- 2161 ( C2)- 2162 ( O1)- 2168 ( H6)- 3.000000 0.000000 0.669440
2160 ( C1)- 2161 ( C2)- 2162 ( O1)- 2168 ( H6)- 1.000000 0.000000 1.046000
2169 ( C1)- 2170 ( C2)- 2171 ( O1)- 2177 ( H6)- 3.000000 0.000000 0.669440
2169 ( C1)- 2170 ( C2)- 2171 ( O1)- 2177 ( H6)- 1.000000 0.000000 1.046000
2178 ( C1)- 2179 ( C2)- 2180 ( O1)- 2186 ( H6)- 3.000000 0.000000 0.669440
2178 ( C1)- 2179 ( C2)- 2180 ( O1)- 2186 ( H6)- 1.000000 0.000000 1.046000
2187 ( C1)- 2188 ( C2)- 2189 ( O1)- 2195 ( H6)- 3.000000 0.000000 0.669440
2187 ( C1)- 2188 ( C2)- 2189 ( O1)- 2195 ( H6)- 1.000000 0.000000 1.046000
2196 ( C1)- 2197 ( C2)- 2198 ( O1)- 2204 ( H6)- 3.000000 0.000000 0.669440
2196 ( C1)- 2197 ( C2)- 2198 ( O1)- 2204 ( H6)- 1.000000 0.000000 1.046000
2205 ( C1)- 2206 ( C2)- 2207 ( O1)- 2213 ( H6)- 3.000000 0.000000 0.669440
2205 ( C1)- 2206 ( C2)- 2207 ( O1)- 2213 ( H6)- 1.000000 0.000000 1.046000
2214 ( C1)- 2215 ( C2)- 2216 ( O1)- 2222 ( H6)- 3.000000 0.000000 0.669440
2214 ( C1)- 2215 ( C2)- 2216 ( O1)- 2222 ( H6)- 1.000000 0.000000 1.046000
2223 ( C1)- 2224 ( C2)- 2225 ( O1)- 2231 ( H6)- 3.000000 0.000000 0.669440
2223 ( C1)- 2224 ( C2)- 2225 ( O1)- 2231 ( H6)- 1.000000 0.000000 1.046000
2232 ( C1)- 2233 ( C2)- 2234 ( O1)- 2240 ( H6)- 3.000000 0.000000 0.669440
2232 ( C1)- 2233 ( C2)- 2234 ( O1)- 2240 ( H6)- 1.000000 0.000000 1.046000
2241 ( C1)- 2242 ( C2)- 2243 ( O1)- 2249 ( H6)- 3.000000 0.000000 0.669440
2241 ( C1)- 2242 ( C2)- 2243 ( O1)- 2249 ( H6)- 1.000000 0.000000 1.046000
2250 ( C1)- 2251 ( C2)- 2252 ( O1)- 2258 ( H6)- 3.000000 0.000000 0.669440
2250 ( C1)- 2251 ( C2)- 2252 ( O1)- 2258 ( H6)- 1.000000 0.000000 1.046000
2259 ( C1)- 2260 ( C2)- 2261 ( O1)- 2267 ( H6)- 3.000000 0.000000 0.669440
2259 ( C1)- 2260 ( C2)- 2261 ( O1)- 2267 ( H6)- 1.000000 0.000000 1.046000
2268 ( C1)- 2269 ( C2)- 2270 ( O1)- 2276 ( H6)- 3.000000 0.000000 0.669440
2268 ( C1)- 2269 ( C2)- 2270 ( O1)- 2276 ( H6)- 1.000000 0.000000 1.046000
2277 ( C1)- 2278 ( C2)- 2279 ( O1)- 2285 ( H6)- 3.000000 0.000000 0.669440
2277 ( C1)- 2278 ( C2)- 2279 ( O1)- 2285 ( H6)- 1.000000 0.000000 1.046000
2286 ( C1)- 2287 ( C2)- 2288 ( O1)- 2294 ( H6)- 3.000000 0.000000 0.669440
2286 ( C1)- 2287 ( C2)- 2288 ( O1)- 2294 ( H6)- 1.000000 0.000000 1.046000
2295 ( C1)- 2296 ( C2)- 2297 ( O1)- 2303 ( H6)- 3.000000 0.000000 0.669440
2295 ( C1)- 2296 ( C2)- 2297 ( O1)- 2303 ( H6)- 1.000000 0.000000 1.046000
2304 ( C1)- 2305 ( C2)- 2306 ( O1)- 2312 ( H6)- 3.000000 0.000000 0.669440
2304 ( C1)- 2305 ( C2)- 2306 ( O1)- 2312 ( H6)- 1.000000 0.000000 1.046000
2313 ( C1)- 2314 ( C2)- 2315 ( O1)- 2321 ( H6)- 3.000000 0.000000 0.669440
2313 ( C1)- 2314 ( C2)- 2315 ( O1)- 2321 ( H6)- 1.000000 0.000000 1.046000
2322 ( C1)- 2323 ( C2)- 2324 ( O1)- 2330 ( H6)- 3.000000 0.000000 0.669440
2322 ( C1)- 2323 ( C2)- 2324 ( O1)- 2330 ( H6)- 1.000000 0.000000 1.046000
2331 ( C1)- 2332 ( C2)- 2333 ( O1)- 2339 ( H6)- 3.000000 0.000000 0.669440
2331 ( C1)- 2332 ( C2)- 2333 ( O1)- 2339 ( H6)- 1.000000 0.000000 1.046000
2340 ( C1)- 2341 ( C2)- 2342 ( O1)- 2348 ( H6)- 3.000000 0.000000 0.669440
2340 ( C1)- 2341 ( C2)- 2342 ( O1)- 2348 ( H6)- 1.000000 0.000000 1.046000
2349 ( C1)- 2350 ( C2)- 2351 ( O1)- 2357 ( H6)- 3.000000 0.000000 0.669440
2349 ( C1)- 2350 ( C2)- 2351 ( O1)- 2357 ( H6)- 1.000000 0.000000 1.046000
2358 ( C1)- 2359 ( C2)- 2360 ( O1)- 2366 ( H6)- 3.000000 0.000000 0.669440
2358 ( C1)- 2359 ( C2)- 2360 ( O1)- 2366 ( H6)- 1.000000 0.000000 1.046000
2367 ( C1)- 2368 ( C2)- 2369 ( O1)- 2375 ( H6)- 3.000000 0.000000 0.669440
2367 ( C1)- 2368 ( C2)- 2369 ( O1)- 2375 ( H6)- 1.000000 0.000000 1.046000
2376 ( C1)- 2377 ( C2)- 2378 ( O1)- 2384 ( H6)- 3.000000 0.000000 0.669440
2376 ( C1)- 2377 ( C2)- 2378 ( O1)- 2384 ( H6)- 1.000000 0.000000 1.046000
2385 ( C1)- 2386 ( C2)- 2387 ( O1)- 2393 ( H6)- 3.000000 0.000000 0.669440
2385 ( C1)- 2386 ( C2)- 2387 ( O1)- 2393 ( H6)- 1.000000 0.000000 1.046000
2394 ( C1)- 2395 ( C2)- 2396 ( O1)- 2402 ( H6)- 3.000000 0.000000 0.669440
2394 ( C1)- 2395 ( C2)- 2396 ( O1)- 2402 ( H6)- 1.000000 0.000000 1.046000
2403 ( C1)- 2404 ( C2)- 2405 ( O1)- 2411 ( H6)- 3.000000 0.000000 0.669440
2403 ( C1)- 2404 ( C2)- 2405 ( O1)- 2411 ( H6)- 1.000000 0.000000 1.046000
2412 ( C1)- 2413 ( C2)- 2414 ( O1)- 2420 ( H6)- 3.000000 0.000000 0.669440
2412 ( C1)- 2413 ( C2)- 2414 ( O1)- 2420 ( H6)- 1.000000 0.000000 1.046000
2421 ( C1)- 2422 ( C2)- 2423 ( O1)- 2429 ( H6)- 3.000000 0.000000 0.669440
2421 ( C1)- 2422 ( C2)- 2423 ( O1)- 2429 ( H6)- 1.000000 0.000000 1.046000
2430 ( C1)- 2431 ( C2)- 2432 ( O1)- 2438 ( H6)- 3.000000 0.000000 0.669440
2430 ( C1)- 2431 ( C2)- 2432 ( O1)- 2438 ( H6)- 1.000000 0.000000 1.046000
2439 ( C1)- 2440 ( C2)- 2441 ( O1)- 2447 ( H6)- 3.000000 0.000000 0.669440
2439 ( C1)- 2440 ( C2)- 2441 ( O1)- 2447 ( H6)- 1.000000 0.000000 1.046000
2448 ( C1)- 2449 ( C2)- 2450 ( O1)- 2456 ( H6)- 3.000000 0.000000 0.669440
2448 ( C1)- 2449 ( C2)- 2450 ( O1)- 2456 ( H6)- 1.000000 0.000000 1.046000
2457 ( C1)- 2458 ( C2)- 2459 ( O1)- 2465 ( H6)- 3.000000 0.000000 0.669440
2457 ( C1)- 2458 ( C2)- 2459 ( O1)- 2465 ( H6)- 1.000000 0.000000 1.046000
2466 ( C1)- 2467 ( C2)- 2468 ( O1)- 2474 ( H6)- 3.000000 0.000000 0.669440
2466 ( C1)- 2467 ( C2)- 2468 ( O1)- 2474 ( H6)- 1.000000 0.000000 1.046000
2475 ( C1)- 2476 ( C2)- 2477 ( O1)- 2483 ( H6)- 3.000000 0.000000 0.669440
2475 ( C1)- 2476 ( C2)- 2477 ( O1)- 2483 ( H6)- 1.000000 0.000000 1.046000
2484 ( C1)- 2485 ( C2)- 2486 ( O1)- 2492 ( H6)- 3.000000 0.000000 0.669440
2484 ( C1)- 2485 ( C2)- 2486 ( O1)- 2492 ( H6)- 1.000000 0.000000 1.046000
2493 ( C1)- 2494 ( C2)- 2495 ( O1)- 2501 ( H6)- 3.000000 0.000000 0.669440
2493 ( C1)- 2494 ( C2)- 2495 ( O1)- 2501 ( H6)- 1.000000 0.000000 1.046000
2502 ( C1)- 2503 ( C2)- 2504 ( O1)- 2510 ( H6)- 3.000000 0.000000 0.669440
2502 ( C1)- 2503 ( C2)- 2504 ( O1)- 2510 ( H6)- 1.000000 0.000000 1.046000
2511 ( C1)- 2512 ( C2)- 2513 ( O1)- 2519 ( H6)- 3.000000 0.000000 0.669440
2511 ( C1)- 2512 ( C2)- 2513 ( O1)- 2519 ( H6)- 1.000000 0.000000 1.046000
2520 ( C1)- 2521 ( C2)- 2522 ( O1)- 2528 ( H6)- 3.000000 0.000000 0.669440
2520 ( C1)- 2521 ( C2)- 2522 ( O1)- 2528 ( H6)- 1.000000 0.000000 1.046000
2529 ( C1)- 2530 ( C2)- 2531 ( O1)- 2537 ( H6)- 3.000000 0.000000 0.669440
2529 ( C1)- 2530 ( C2)- 2531 ( O1)- 2537 ( H6)- 1.000000 0.000000 1.046000
2538 ( C1)- 2539 ( C2)- 2540 ( O1)- 2546 ( H6)- 3.000000 0.000000 0.669440
2538 ( C1)- 2539 ( C2)- 2540 ( O1)- 2546 ( H6)- 1.000000 0.000000 1.046000
2547 ( C1)- 2548 ( C2)- 2549 ( O1)- 2555 ( H6)- 3.000000 0.000000 0.669440
2547 ( C1)- 2548 ( C2)- 2549 ( O1)- 2555 ( H6)- 1.000000 0.000000 1.046000
2556 ( C1)- 2557 ( C2)- 2558 ( O1)- 2564 ( H6)- 3.000000 0.000000 0.669440
2556 ( C1)- 2557 ( C2)- 2558 ( O1)- 2564 ( H6)- 1.000000 0.000000 1.046000
2565 ( C1)- 2566 ( C2)- 2567 ( O1)- 2573 ( H6)- 3.000000 0.000000 0.669440
2565 ( C1)- 2566 ( C2)- 2567 ( O1)- 2573 ( H6)- 1.000000 0.000000 1.046000
2574 ( C1)- 2575 ( C2)- 2576 ( O1)- 2582 ( H6)- 3.000000 0.000000 0.669440
2574 ( C1)- 2575 ( C2)- 2576 ( O1)- 2582 ( H6)- 1.000000 0.000000 1.046000
2583 ( C1)- 2584 ( C2)- 2585 ( O1)- 2591 ( H6)- 3.000000 0.000000 0.669440
2583 ( C1)- 2584 ( C2)- 2585 ( O1)- 2591 ( H6)- 1.000000 0.000000 1.046000
2592 ( C1)- 2593 ( C2)- 2594 ( O1)- 2600 ( H6)- 3.000000 0.000000 0.669440
2592 ( C1)- 2593 ( C2)- 2594 ( O1)- 2600 ( H6)- 1.000000 0.000000 1.046000
2601 ( C1)- 2602 ( C2)- 2603 ( O1)- 2609 ( H6)- 3.000000 0.000000 0.669440
2601 ( C1)- 2602 ( C2)- 2603 ( O1)- 2609 ( H6)- 1.000000 0.000000 1.046000
2610 ( C1)- 2611 ( C2)- 2612 ( O1)- 2618 ( H6)- 3.000000 0.000000 0.669440
2610 ( C1)- 2611 ( C2)- 2612 ( O1)- 2618 ( H6)- 1.000000 0.000000 1.046000
2619 ( C1)- 2620 ( C2)- 2621 ( O1)- 2627 ( H6)- 3.000000 0.000000 0.669440
2619 ( C1)- 2620 ( C2)- 2621 ( O1)- 2627 ( H6)- 1.000000 0.000000 1.046000
2628 ( C1)- 2629 ( C2)- 2630 ( O1)- 2636 ( H6)- 3.000000 0.000000 0.669440
2628 ( C1)- 2629 ( C2)- 2630 ( O1)- 2636 ( H6)- 1.000000 0.000000 1.046000
2637 ( C1)- 2638 ( C2)- 2639 ( O1)- 2645 ( H6)- 3.000000 0.000000 0.669440
2637 ( C1)- 2638 ( C2)- 2639 ( O1)- 2645 ( H6)- 1.000000 0.000000 1.046000
2646 ( C1)- 2647 ( C2)- 2648 ( O1)- 2654 ( H6)- 3.000000 0.000000 0.669440
2646 ( C1)- 2647 ( C2)- 2648 ( O1)- 2654 ( H6)- 1.000000 0.000000 1.046000
2655 ( C1)- 2656 ( C2)- 2657 ( O1)- 2663 ( H6)- 3.000000 0.000000 0.669440
2655 ( C1)- 2656 ( C2)- 2657 ( O1)- 2663 ( H6)- 1.000000 0.000000 1.046000
2664 ( C1)- 2665 ( C2)- 2666 ( O1)- 2672 ( H6)- 3.000000 0.000000 0.669440
2664 ( C1)- 2665 ( C2)- 2666 ( O1)- 2672 ( H6)- 1.000000 0.000000 1.046000
2673 ( C1)- 2674 ( C2)- 2675 ( O1)- 2681 ( H6)- 3.000000 0.000000 0.669440
2673 ( C1)- 2674 ( C2)- 2675 ( O1)- 2681 ( H6)- 1.000000 0.000000 1.046000
2682 ( C1)- 2683 ( C2)- 2684 ( O1)- 2690 ( H6)- 3.000000 0.000000 0.669440
2682 ( C1)- 2683 ( C2)- 2684 ( O1)- 2690 ( H6)- 1.000000 0.000000 1.046000
2691 ( C1)- 2692 ( C2)- 2693 ( O1)- 2699 ( H6)- 3.000000 0.000000 0.669440
2691 ( C1)- 2692 ( C2)- 2693 ( O1)- 2699 ( H6)- 1.000000 0.000000 1.046000
2700 ( C1)- 2701 ( C2)- 2702 ( O1)- 2708 ( H6)- 3.000000 0.000000 0.669440
2700 ( C1)- 2701 ( C2)- 2702 ( O1)- 2708 ( H6)- 1.000000 0.000000 1.046000
2709 ( C1)- 2710 ( C2)- 2711 ( O1)- 2717 ( H6)- 3.000000 0.000000 0.669440
2709 ( C1)- 2710 ( C2)- 2711 ( O1)- 2717 ( H6)- 1.000000 0.000000 1.046000
2718 ( C1)- 2719 ( C2)- 2720 ( O1)- 2726 ( H6)- 3.000000 0.000000 0.669440
2718 ( C1)- 2719 ( C2)- 2720 ( O1)- 2726 ( H6)- 1.000000 0.000000 1.046000
2727 ( C1)- 2728 ( C2)- 2729 ( O1)- 2735 ( H6)- 3.000000 0.000000 0.669440
2727 ( C1)- 2728 ( C2)- 2729 ( O1)- 2735 ( H6)- 1.000000 0.000000 1.046000
2736 ( C1)- 2737 ( C2)- 2738 ( O1)- 2744 ( H6)- 3.000000 0.000000 0.669440
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2745 ( C1)- 2746 ( C2)- 2747 ( O1)- 2753 ( H6)- 3.000000 0.000000 0.669440
2745 ( C1)- 2746 ( C2)- 2747 ( O1)- 2753 ( H6)- 1.000000 0.000000 1.046000
2754 ( C1)- 2755 ( C2)- 2756 ( O1)- 2762 ( H6)- 3.000000 0.000000 0.669440
2754 ( C1)- 2755 ( C2)- 2756 ( O1)- 2762 ( H6)- 1.000000 0.000000 1.046000
2763 ( C1)- 2764 ( C2)- 2765 ( O1)- 2771 ( H6)- 3.000000 0.000000 0.669440
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2772 ( C1)- 2773 ( C2)- 2774 ( O1)- 2780 ( H6)- 3.000000 0.000000 0.669440
2772 ( C1)- 2773 ( C2)- 2774 ( O1)- 2780 ( H6)- 1.000000 0.000000 1.046000
2781 ( C1)- 2782 ( C2)- 2783 ( O1)- 2789 ( H6)- 3.000000 0.000000 0.669440
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2790 ( C1)- 2791 ( C2)- 2792 ( O1)- 2798 ( H6)- 3.000000 0.000000 0.669440
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2808 ( C1)- 2809 ( C2)- 2810 ( O1)- 2816 ( H6)- 3.000000 0.000000 0.669440
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1914 ( H4)- 1909 ( C2)- 1910 ( O1)- 1916 ( H6)- 3.000000 0.000000 0.697333
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1932 ( H4)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6)- 3.000000 0.000000 0.697333
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1950 ( H4)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 3.000000 0.000000 0.697333
1959 ( H4)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 3.000000 0.000000 0.697333
1968 ( H4)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 3.000000 0.000000 0.697333
1977 ( H4)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 3.000000 0.000000 0.697333
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1887 ( H4)- 1882 ( C2)- 1883 ( O1)- 1889 ( H6)- 3.000000 0.000000 0.697333
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1906 ( H5)- 1900 ( C2)- 1901 ( O1)- 1907 ( H6)- 3.000000 0.000000 0.697333
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1933 ( H5)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6)- 3.000000 0.000000 0.697333
1942 ( H5)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6)- 3.000000 0.000000 0.697333
1951 ( H5)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 3.000000 0.000000 0.697333
1960 ( H5)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 3.000000 0.000000 0.697333
1969 ( H5)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 3.000000 0.000000 0.697333
1978 ( H5)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 3.000000 0.000000 0.697333
1987 ( H5)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 3.000000 0.000000 0.697333
1996 ( H5)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6)- 3.000000 0.000000 0.697333
2005 ( H5)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6)- 3.000000 0.000000 0.697333
2014 ( H5)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6)- 3.000000 0.000000 0.697333
2023 ( H5)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6)- 3.000000 0.000000 0.697333
2032 ( H5)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6)- 3.000000 0.000000 0.697333
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2383 ( H5)- 2377 ( C2)- 2378 ( O1)- 2384 ( H6)- 3.000000 0.000000 0.697333
2392 ( H5)- 2386 ( C2)- 2387 ( O1)- 2393 ( H6)- 3.000000 0.000000 0.697333
2401 ( H5)- 2395 ( C2)- 2396 ( O1)- 2402 ( H6)- 3.000000 0.000000 0.697333
2410 ( H5)- 2404 ( C2)- 2405 ( O1)- 2411 ( H6)- 3.000000 0.000000 0.697333
2419 ( H5)- 2413 ( C2)- 2414 ( O1)- 2420 ( H6)- 3.000000 0.000000 0.697333
2428 ( H5)- 2422 ( C2)- 2423 ( O1)- 2429 ( H6)- 3.000000 0.000000 0.697333
2437 ( H5)- 2431 ( C2)- 2432 ( O1)- 2438 ( H6)- 3.000000 0.000000 0.697333
2446 ( H5)- 2440 ( C2)- 2441 ( O1)- 2447 ( H6)- 3.000000 0.000000 0.697333
2455 ( H5)- 2449 ( C2)- 2450 ( O1)- 2456 ( H6)- 3.000000 0.000000 0.697333
2463 ( H4)- 2458 ( C2)- 2459 ( O1)- 2465 ( H6)- 3.000000 0.000000 0.697333
2473 ( H5)- 2467 ( C2)- 2468 ( O1)- 2474 ( H6)- 3.000000 0.000000 0.697333
2482 ( H5)- 2476 ( C2)- 2477 ( O1)- 2483 ( H6)- 3.000000 0.000000 0.697333
2491 ( H5)- 2485 ( C2)- 2486 ( O1)- 2492 ( H6)- 3.000000 0.000000 0.697333
2500 ( H5)- 2494 ( C2)- 2495 ( O1)- 2501 ( H6)- 3.000000 0.000000 0.697333
2509 ( H5)- 2503 ( C2)- 2504 ( O1)- 2510 ( H6)- 3.000000 0.000000 0.697333
2518 ( H5)- 2512 ( C2)- 2513 ( O1)- 2519 ( H6)- 3.000000 0.000000 0.697333
2527 ( H5)- 2521 ( C2)- 2522 ( O1)- 2528 ( H6)- 3.000000 0.000000 0.697333
2536 ( H5)- 2530 ( C2)- 2531 ( O1)- 2537 ( H6)- 3.000000 0.000000 0.697333
2545 ( H5)- 2539 ( C2)- 2540 ( O1)- 2546 ( H6)- 3.000000 0.000000 0.697333
2554 ( H5)- 2548 ( C2)- 2549 ( O1)- 2555 ( H6)- 3.000000 0.000000 0.697333
2563 ( H5)- 2557 ( C2)- 2558 ( O1)- 2564 ( H6)- 3.000000 0.000000 0.697333
2572 ( H5)- 2566 ( C2)- 2567 ( O1)- 2573 ( H6)- 3.000000 0.000000 0.697333
2581 ( H5)- 2575 ( C2)- 2576 ( O1)- 2582 ( H6)- 3.000000 0.000000 0.697333
2590 ( H5)- 2584 ( C2)- 2585 ( O1)- 2591 ( H6)- 3.000000 0.000000 0.697333
2599 ( H5)- 2593 ( C2)- 2594 ( O1)- 2600 ( H6)- 3.000000 0.000000 0.697333
2608 ( H5)- 2602 ( C2)- 2603 ( O1)- 2609 ( H6)- 3.000000 0.000000 0.697333
2617 ( H5)- 2611 ( C2)- 2612 ( O1)- 2618 ( H6)- 3.000000 0.000000 0.697333
2626 ( H5)- 2620 ( C2)- 2621 ( O1)- 2627 ( H6)- 3.000000 0.000000 0.697333
2635 ( H5)- 2629 ( C2)- 2630 ( O1)- 2636 ( H6)- 3.000000 0.000000 0.697333
2644 ( H5)- 2638 ( C2)- 2639 ( O1)- 2645 ( H6)- 3.000000 0.000000 0.697333
2653 ( H5)- 2647 ( C2)- 2648 ( O1)- 2654 ( H6)- 3.000000 0.000000 0.697333
2662 ( H5)- 2656 ( C2)- 2657 ( O1)- 2663 ( H6)- 3.000000 0.000000 0.697333
2671 ( H5)- 2665 ( C2)- 2666 ( O1)- 2672 ( H6)- 3.000000 0.000000 0.697333
2680 ( H5)- 2674 ( C2)- 2675 ( O1)- 2681 ( H6)- 3.000000 0.000000 0.697333
2689 ( H5)- 2683 ( C2)- 2684 ( O1)- 2690 ( H6)- 3.000000 0.000000 0.697333
2698 ( H5)- 2692 ( C2)- 2693 ( O1)- 2699 ( H6)- 3.000000 0.000000 0.697333
2707 ( H5)- 2701 ( C2)- 2702 ( O1)- 2708 ( H6)- 3.000000 0.000000 0.697333
2716 ( H5)- 2710 ( C2)- 2711 ( O1)- 2717 ( H6)- 3.000000 0.000000 0.697333
2725 ( H5)- 2719 ( C2)- 2720 ( O1)- 2726 ( H6)- 3.000000 0.000000 0.697333
2734 ( H5)- 2728 ( C2)- 2729 ( O1)- 2735 ( H6)- 3.000000 0.000000 0.697333
2743 ( H5)- 2737 ( C2)- 2738 ( O1)- 2744 ( H6)- 3.000000 0.000000 0.697333
2751 ( H4)- 2746 ( C2)- 2747 ( O1)- 2753 ( H6)- 3.000000 0.000000 0.697333
2761 ( H5)- 2755 ( C2)- 2756 ( O1)- 2762 ( H6)- 3.000000 0.000000 0.697333
2770 ( H5)- 2764 ( C2)- 2765 ( O1)- 2771 ( H6)- 3.000000 0.000000 0.697333
2779 ( H5)- 2773 ( C2)- 2774 ( O1)- 2780 ( H6)- 3.000000 0.000000 0.697333
2788 ( H5)- 2782 ( C2)- 2783 ( O1)- 2789 ( H6)- 3.000000 0.000000 0.697333
2797 ( H5)- 2791 ( C2)- 2792 ( O1)- 2798 ( H6)- 3.000000 0.000000 0.697333
2806 ( H5)- 2800 ( C2)- 2801 ( O1)- 2807 ( H6)- 3.000000 0.000000 0.697333
2815 ( H5)- 2809 ( C2)- 2810 ( O1)- 2816 ( H6)- 3.000000 0.000000 0.697333
2824 ( H5)- 2818 ( C2)- 2819 ( O1)- 2825 ( H6)- 3.000000 0.000000 0.697333
2833 ( H5)- 2827 ( C2)- 2828 ( O1)- 2834 ( H6)- 3.000000 0.000000 0.697333
2842 ( H5)- 2836 ( C2)- 2837 ( O1)- 2843 ( H6)- 3.000000 0.000000 0.697333
2851 ( H5)- 2845 ( C2)- 2846 ( O1)- 2852 ( H6)- 3.000000 0.000000 0.697333
2860 ( H5)- 2854 ( C2)- 2855 ( O1)- 2861 ( H6)- 3.000000 0.000000 0.697333
2869 ( H5)- 2863 ( C2)- 2864 ( O1)- 2870 ( H6)- 3.000000 0.000000 0.697333
2878 ( H5)- 2872 ( C2)- 2873 ( O1)- 2879 ( H6)- 3.000000 0.000000 0.697333
2887 ( H5)- 2881 ( C2)- 2882 ( O1)- 2888 ( H6)- 3.000000 0.000000 0.697333
2896 ( H5)- 2890 ( C2)- 2891 ( O1)- 2897 ( H6)- 3.000000 0.000000 0.697333
2905 ( H5)- 2899 ( C2)- 2900 ( O1)- 2906 ( H6)- 3.000000 0.000000 0.697333
2914 ( H5)- 2908 ( C2)- 2909 ( O1)- 2915 ( H6)- 3.000000 0.000000 0.697333
2923 ( H5)- 2917 ( C2)- 2918 ( O1)- 2924 ( H6)- 3.000000 0.000000 0.697333
2932 ( H5)- 2926 ( C2)- 2927 ( O1)- 2933 ( H6)- 3.000000 0.000000 0.697333
2941 ( H5)- 2935 ( C2)- 2936 ( O1)- 2942 ( H6)- 3.000000 0.000000 0.697333
2950 ( H5)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6)- 3.000000 0.000000 0.697333
2959 ( H5)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6)- 3.000000 0.000000 0.697333
2968 ( H5)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6)- 3.000000 0.000000 0.697333
2977 ( H5)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6)- 3.000000 0.000000 0.697333
2986 ( H5)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6)- 3.000000 0.000000 0.697333
2995 ( H5)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6)- 3.000000 0.000000 0.697333
3004 ( H5)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6)- 3.000000 0.000000 0.697333
3013 ( H5)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6)- 3.000000 0.000000 0.697333
Num (type) Num (type) Num (type) Num (type) per phase k0
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 3.000000 0.000000 0.753120
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 2.000000 180.000000 1.046000
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 1.000000 180.000000 0.836800
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 3.000000 0.000000 0.753120
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 2.000000 180.000000 1.046000
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 1.000000 180.000000 0.836800
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 3.000000 0.000000 0.753120
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 2.000000 180.000000 1.046000
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 1.000000 180.000000 0.836800
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5) - 3.000000 0.000000 0.753120
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5) - 2.000000 180.000000 1.046000
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5) - 1.000000 180.000000 0.836800
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5) - 3.000000 0.000000 0.753120
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5) - 2.000000 180.000000 1.046000
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5) - 1.000000 180.000000 0.836800
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5) - 3.000000 0.000000 0.753120
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5) - 2.000000 180.000000 1.046000
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5) - 1.000000 180.000000 0.836800
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5) - 3.000000 0.000000 0.753120
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5) - 2.000000 180.000000 1.046000
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5) - 1.000000 180.000000 0.836800
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4) - 3.000000 0.000000 0.753120
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4) - 2.000000 180.000000 1.046000
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4) - 1.000000 180.000000 0.836800
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5) - 3.000000 0.000000 0.753120
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5) - 2.000000 180.000000 1.046000
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5) - 1.000000 180.000000 0.836800
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5) - 3.000000 0.000000 0.753120
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5) - 2.000000 180.000000 1.046000
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5) - 1.000000 180.000000 0.836800
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5) - 3.000000 0.000000 0.753120
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5) - 2.000000 180.000000 1.046000
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5) - 1.000000 180.000000 0.836800
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5) - 3.000000 0.000000 0.753120
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5) - 2.000000 180.000000 1.046000
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5) - 1.000000 180.000000 0.836800
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5) - 3.000000 0.000000 0.753120
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5) - 2.000000 180.000000 1.046000
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5) - 1.000000 180.000000 0.836800
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5) - 3.000000 0.000000 0.753120
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5) - 2.000000 180.000000 1.046000
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5) - 1.000000 180.000000 0.836800
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6) - 3.000000 0.000000 0.753120
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6) - 2.000000 180.000000 1.046000
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6) - 1.000000 180.000000 0.836800
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5) - 3.000000 0.000000 0.753120
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5) - 2.000000 180.000000 1.046000
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5) - 1.000000 180.000000 0.836800
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5) - 3.000000 0.000000 0.753120
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5) - 2.000000 180.000000 1.046000
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5) - 1.000000 180.000000 0.836800
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5) - 3.000000 0.000000 0.753120
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5) - 2.000000 180.000000 1.046000
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5) - 1.000000 180.000000 0.836800
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5) - 3.000000 0.000000 0.753120
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5) - 2.000000 180.000000 1.046000
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5) - 1.000000 180.000000 0.836800
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5) - 3.000000 0.000000 0.753120
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5) - 2.000000 180.000000 1.046000
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5) - 1.000000 180.000000 0.836800
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5) - 3.000000 0.000000 0.753120
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5) - 2.000000 180.000000 1.046000
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5) - 1.000000 180.000000 0.836800
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5) - 3.000000 0.000000 0.753120
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5) - 2.000000 180.000000 1.046000
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5) - 1.000000 180.000000 0.836800
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5) - 3.000000 0.000000 0.753120
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5) - 2.000000 180.000000 1.046000
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5) - 1.000000 180.000000 0.836800
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4) - 3.000000 0.000000 0.753120
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4) - 2.000000 180.000000 1.046000
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4) - 1.000000 180.000000 0.836800
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5) - 3.000000 0.000000 0.753120
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5) - 2.000000 180.000000 1.046000
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5) - 1.000000 180.000000 0.836800
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5) - 3.000000 0.000000 0.753120
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5) - 2.000000 180.000000 1.046000
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5) - 1.000000 180.000000 0.836800
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5) - 3.000000 0.000000 0.753120
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5) - 2.000000 180.000000 1.046000
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5) - 1.000000 180.000000 0.836800
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5) - 3.000000 0.000000 0.753120
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5) - 2.000000 180.000000 1.046000
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5) - 1.000000 180.000000 0.836800
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5) - 3.000000 0.000000 0.753120
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5) - 2.000000 180.000000 1.046000
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5) - 1.000000 180.000000 0.836800
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5) - 3.000000 0.000000 0.753120
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5) - 2.000000 180.000000 1.046000
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5) - 1.000000 180.000000 0.836800
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6) - 3.000000 0.000000 0.753120
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6) - 2.000000 180.000000 1.046000
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6) - 1.000000 180.000000 0.836800
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5) - 3.000000 0.000000 0.753120
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5) - 2.000000 180.000000 1.046000
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5) - 1.000000 180.000000 0.836800
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5) - 3.000000 0.000000 0.753120
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5) - 2.000000 180.000000 1.046000
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5) - 1.000000 180.000000 0.836800
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5) - 3.000000 0.000000 0.753120
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5) - 2.000000 180.000000 1.046000
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5) - 1.000000 180.000000 0.836800
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5) - 3.000000 0.000000 0.753120
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5) - 2.000000 180.000000 1.046000
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5) - 1.000000 180.000000 0.836800
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5) - 3.000000 0.000000 0.753120
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5) - 2.000000 180.000000 1.046000
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5) - 1.000000 180.000000 0.836800
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5) - 3.000000 0.000000 0.753120
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5) - 2.000000 180.000000 1.046000
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5) - 1.000000 180.000000 0.836800
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5) - 3.000000 0.000000 0.753120
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5) - 2.000000 180.000000 1.046000
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5) - 1.000000 180.000000 0.836800
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5) - 3.000000 0.000000 0.753120
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5) - 2.000000 180.000000 1.046000
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5) - 1.000000 180.000000 0.836800
702 ( C1)- 703 ( C2)- 704 ( C3)- 705 ( C4) - 3.000000 0.000000 0.753120
702 ( C1)- 703 ( C2)- 704 ( C3)- 705 ( C4) - 2.000000 180.000000 1.046000
702 ( C1)- 703 ( C2)- 704 ( C3)- 705 ( C4) - 1.000000 180.000000 0.836800
721 ( C2)- 720 ( C1)- 725 ( C6)- 724 ( C5) - 3.000000 0.000000 0.753120
721 ( C2)- 720 ( C1)- 725 ( C6)- 724 ( C5) - 2.000000 180.000000 1.046000
721 ( C2)- 720 ( C1)- 725 ( C6)- 724 ( C5) - 1.000000 180.000000 0.836800
739 ( C2)- 738 ( C1)- 743 ( C6)- 742 ( C5) - 3.000000 0.000000 0.753120
739 ( C2)- 738 ( C1)- 743 ( C6)- 742 ( C5) - 2.000000 180.000000 1.046000
739 ( C2)- 738 ( C1)- 743 ( C6)- 742 ( C5) - 1.000000 180.000000 0.836800
757 ( C2)- 756 ( C1)- 761 ( C6)- 760 ( C5) - 3.000000 0.000000 0.753120
757 ( C2)- 756 ( C1)- 761 ( C6)- 760 ( C5) - 2.000000 180.000000 1.046000
757 ( C2)- 756 ( C1)- 761 ( C6)- 760 ( C5) - 1.000000 180.000000 0.836800
775 ( C2)- 774 ( C1)- 779 ( C6)- 778 ( C5) - 3.000000 0.000000 0.753120
775 ( C2)- 774 ( C1)- 779 ( C6)- 778 ( C5) - 2.000000 180.000000 1.046000
775 ( C2)- 774 ( C1)- 779 ( C6)- 778 ( C5) - 1.000000 180.000000 0.836800
793 ( C2)- 792 ( C1)- 797 ( C6)- 796 ( C5) - 3.000000 0.000000 0.753120
793 ( C2)- 792 ( C1)- 797 ( C6)- 796 ( C5) - 2.000000 180.000000 1.046000
793 ( C2)- 792 ( C1)- 797 ( C6)- 796 ( C5) - 1.000000 180.000000 0.836800
811 ( C2)- 810 ( C1)- 815 ( C6)- 814 ( C5) - 3.000000 0.000000 0.753120
811 ( C2)- 810 ( C1)- 815 ( C6)- 814 ( C5) - 2.000000 180.000000 1.046000
811 ( C2)- 810 ( C1)- 815 ( C6)- 814 ( C5) - 1.000000 180.000000 0.836800
830 ( C3)- 831 ( C4)- 832 ( C5)- 833 ( C6) - 3.000000 0.000000 0.753120
830 ( C3)- 831 ( C4)- 832 ( C5)- 833 ( C6) - 2.000000 180.000000 1.046000
830 ( C3)- 831 ( C4)- 832 ( C5)- 833 ( C6) - 1.000000 180.000000 0.836800
847 ( C2)- 846 ( C1)- 851 ( C6)- 850 ( C5) - 3.000000 0.000000 0.753120
847 ( C2)- 846 ( C1)- 851 ( C6)- 850 ( C5) - 2.000000 180.000000 1.046000
847 ( C2)- 846 ( C1)- 851 ( C6)- 850 ( C5) - 1.000000 180.000000 0.836800
865 ( C2)- 864 ( C1)- 869 ( C6)- 868 ( C5) - 3.000000 0.000000 0.753120
865 ( C2)- 864 ( C1)- 869 ( C6)- 868 ( C5) - 2.000000 180.000000 1.046000
865 ( C2)- 864 ( C1)- 869 ( C6)- 868 ( C5) - 1.000000 180.000000 0.836800
883 ( C2)- 882 ( C1)- 887 ( C6)- 886 ( C5) - 3.000000 0.000000 0.753120
883 ( C2)- 882 ( C1)- 887 ( C6)- 886 ( C5) - 2.000000 180.000000 1.046000
883 ( C2)- 882 ( C1)- 887 ( C6)- 886 ( C5) - 1.000000 180.000000 0.836800
901 ( C2)- 900 ( C1)- 905 ( C6)- 904 ( C5) - 3.000000 0.000000 0.753120
901 ( C2)- 900 ( C1)- 905 ( C6)- 904 ( C5) - 2.000000 180.000000 1.046000
901 ( C2)- 900 ( C1)- 905 ( C6)- 904 ( C5) - 1.000000 180.000000 0.836800
919 ( C2)- 918 ( C1)- 923 ( C6)- 922 ( C5) - 3.000000 0.000000 0.753120
919 ( C2)- 918 ( C1)- 923 ( C6)- 922 ( C5) - 2.000000 180.000000 1.046000
919 ( C2)- 918 ( C1)- 923 ( C6)- 922 ( C5) - 1.000000 180.000000 0.836800
937 ( C2)- 936 ( C1)- 941 ( C6)- 940 ( C5) - 3.000000 0.000000 0.753120
937 ( C2)- 936 ( C1)- 941 ( C6)- 940 ( C5) - 2.000000 180.000000 1.046000
937 ( C2)- 936 ( C1)- 941 ( C6)- 940 ( C5) - 1.000000 180.000000 0.836800
955 ( C2)- 954 ( C1)- 959 ( C6)- 958 ( C5) - 3.000000 0.000000 0.753120
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1807 ( H5)- 1801 ( C2)- 1802 ( O1)- 1808 ( H6) - 3.000000 0.000000 0.697333
1816 ( H5)- 1810 ( C2)- 1811 ( O1)- 1817 ( H6) - 3.000000 0.000000 0.697333
1825 ( H5)- 1819 ( C2)- 1820 ( O1)- 1826 ( H6) - 3.000000 0.000000 0.697333
1834 ( H5)- 1828 ( C2)- 1829 ( O1)- 1835 ( H6) - 3.000000 0.000000 0.697333
1843 ( H5)- 1837 ( C2)- 1838 ( O1)- 1844 ( H6) - 3.000000 0.000000 0.697333
1852 ( H5)- 1846 ( C2)- 1847 ( O1)- 1853 ( H6) - 3.000000 0.000000 0.697333
1861 ( H5)- 1855 ( C2)- 1856 ( O1)- 1862 ( H6) - 3.000000 0.000000 0.697333
1870 ( H5)- 1864 ( C2)- 1865 ( O1)- 1871 ( H6) - 3.000000 0.000000 0.697333
1879 ( H5)- 1873 ( C2)- 1874 ( O1)- 1880 ( H6) - 3.000000 0.000000 0.697333
1887 ( H4)- 1882 ( C2)- 1883 ( O1)- 1889 ( H6) - 3.000000 0.000000 0.697333
1897 ( H5)- 1891 ( C2)- 1892 ( O1)- 1898 ( H6) - 3.000000 0.000000 0.697333
1906 ( H5)- 1900 ( C2)- 1901 ( O1)- 1907 ( H6) - 3.000000 0.000000 0.697333
1915 ( H5)- 1909 ( C2)- 1910 ( O1)- 1916 ( H6) - 3.000000 0.000000 0.697333
1924 ( H5)- 1918 ( C2)- 1919 ( O1)- 1925 ( H6) - 3.000000 0.000000 0.697333
1933 ( H5)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6) - 3.000000 0.000000 0.697333
1942 ( H5)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6) - 3.000000 0.000000 0.697333
1951 ( H5)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6) - 3.000000 0.000000 0.697333
1960 ( H5)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6) - 3.000000 0.000000 0.697333
1969 ( H5)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6) - 3.000000 0.000000 0.697333
1978 ( H5)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6) - 3.000000 0.000000 0.697333
1987 ( H5)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6) - 3.000000 0.000000 0.697333
1996 ( H5)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6) - 3.000000 0.000000 0.697333
2005 ( H5)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6) - 3.000000 0.000000 0.697333
2014 ( H5)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6) - 3.000000 0.000000 0.697333
2023 ( H5)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6) - 3.000000 0.000000 0.697333
2032 ( H5)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6) - 3.000000 0.000000 0.697333
2041 ( H5)- 2035 ( C2)- 2036 ( O1)- 2042 ( H6) - 3.000000 0.000000 0.697333
2050 ( H5)- 2044 ( C2)- 2045 ( O1)- 2051 ( H6) - 3.000000 0.000000 0.697333
2059 ( H5)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6) - 3.000000 0.000000 0.697333
2068 ( H5)- 2062 ( C2)- 2063 ( O1)- 2069 ( H6) - 3.000000 0.000000 0.697333
2077 ( H5)- 2071 ( C2)- 2072 ( O1)- 2078 ( H6) - 3.000000 0.000000 0.697333
2086 ( H5)- 2080 ( C2)- 2081 ( O1)- 2087 ( H6) - 3.000000 0.000000 0.697333
2095 ( H5)- 2089 ( C2)- 2090 ( O1)- 2096 ( H6) - 3.000000 0.000000 0.697333
2104 ( H5)- 2098 ( C2)- 2099 ( O1)- 2105 ( H6) - 3.000000 0.000000 0.697333
2113 ( H5)- 2107 ( C2)- 2108 ( O1)- 2114 ( H6) - 3.000000 0.000000 0.697333
2122 ( H5)- 2116 ( C2)- 2117 ( O1)- 2123 ( H6) - 3.000000 0.000000 0.697333
2131 ( H5)- 2125 ( C2)- 2126 ( O1)- 2132 ( H6) - 3.000000 0.000000 0.697333
2140 ( H5)- 2134 ( C2)- 2135 ( O1)- 2141 ( H6) - 3.000000 0.000000 0.697333
2149 ( H5)- 2143 ( C2)- 2144 ( O1)- 2150 ( H6) - 3.000000 0.000000 0.697333
2158 ( H5)- 2152 ( C2)- 2153 ( O1)- 2159 ( H6) - 3.000000 0.000000 0.697333
2167 ( H5)- 2161 ( C2)- 2162 ( O1)- 2168 ( H6) - 3.000000 0.000000 0.697333
2175 ( H4)- 2170 ( C2)- 2171 ( O1)- 2177 ( H6) - 3.000000 0.000000 0.697333
2185 ( H5)- 2179 ( C2)- 2180 ( O1)- 2186 ( H6) - 3.000000 0.000000 0.697333
2194 ( H5)- 2188 ( C2)- 2189 ( O1)- 2195 ( H6) - 3.000000 0.000000 0.697333
2203 ( H5)- 2197 ( C2)- 2198 ( O1)- 2204 ( H6) - 3.000000 0.000000 0.697333
2212 ( H5)- 2206 ( C2)- 2207 ( O1)- 2213 ( H6) - 3.000000 0.000000 0.697333
2221 ( H5)- 2215 ( C2)- 2216 ( O1)- 2222 ( H6) - 3.000000 0.000000 0.697333
2230 ( H5)- 2224 ( C2)- 2225 ( O1)- 2231 ( H6) - 3.000000 0.000000 0.697333
2239 ( H5)- 2233 ( C2)- 2234 ( O1)- 2240 ( H6) - 3.000000 0.000000 0.697333
2248 ( H5)- 2242 ( C2)- 2243 ( O1)- 2249 ( H6) - 3.000000 0.000000 0.697333
2257 ( H5)- 2251 ( C2)- 2252 ( O1)- 2258 ( H6) - 3.000000 0.000000 0.697333
2266 ( H5)- 2260 ( C2)- 2261 ( O1)- 2267 ( H6) - 3.000000 0.000000 0.697333
2275 ( H5)- 2269 ( C2)- 2270 ( O1)- 2276 ( H6) - 3.000000 0.000000 0.697333
2284 ( H5)- 2278 ( C2)- 2279 ( O1)- 2285 ( H6) - 3.000000 0.000000 0.697333
2293 ( H5)- 2287 ( C2)- 2288 ( O1)- 2294 ( H6) - 3.000000 0.000000 0.697333
2302 ( H5)- 2296 ( C2)- 2297 ( O1)- 2303 ( H6) - 3.000000 0.000000 0.697333
2311 ( H5)- 2305 ( C2)- 2306 ( O1)- 2312 ( H6) - 3.000000 0.000000 0.697333
2320 ( H5)- 2314 ( C2)- 2315 ( O1)- 2321 ( H6) - 3.000000 0.000000 0.697333
2329 ( H5)- 2323 ( C2)- 2324 ( O1)- 2330 ( H6) - 3.000000 0.000000 0.697333
2338 ( H5)- 2332 ( C2)- 2333 ( O1)- 2339 ( H6) - 3.000000 0.000000 0.697333
2347 ( H5)- 2341 ( C2)- 2342 ( O1)- 2348 ( H6) - 3.000000 0.000000 0.697333
2356 ( H5)- 2350 ( C2)- 2351 ( O1)- 2357 ( H6) - 3.000000 0.000000 0.697333
2365 ( H5)- 2359 ( C2)- 2360 ( O1)- 2366 ( H6) - 3.000000 0.000000 0.697333
2374 ( H5)- 2368 ( C2)- 2369 ( O1)- 2375 ( H6) - 3.000000 0.000000 0.697333
2383 ( H5)- 2377 ( C2)- 2378 ( O1)- 2384 ( H6) - 3.000000 0.000000 0.697333
2392 ( H5)- 2386 ( C2)- 2387 ( O1)- 2393 ( H6) - 3.000000 0.000000 0.697333
2401 ( H5)- 2395 ( C2)- 2396 ( O1)- 2402 ( H6) - 3.000000 0.000000 0.697333
2410 ( H5)- 2404 ( C2)- 2405 ( O1)- 2411 ( H6) - 3.000000 0.000000 0.697333
2419 ( H5)- 2413 ( C2)- 2414 ( O1)- 2420 ( H6) - 3.000000 0.000000 0.697333
2428 ( H5)- 2422 ( C2)- 2423 ( O1)- 2429 ( H6) - 3.000000 0.000000 0.697333
2437 ( H5)- 2431 ( C2)- 2432 ( O1)- 2438 ( H6) - 3.000000 0.000000 0.697333
2446 ( H5)- 2440 ( C2)- 2441 ( O1)- 2447 ( H6) - 3.000000 0.000000 0.697333
2455 ( H5)- 2449 ( C2)- 2450 ( O1)- 2456 ( H6) - 3.000000 0.000000 0.697333
2463 ( H4)- 2458 ( C2)- 2459 ( O1)- 2465 ( H6) - 3.000000 0.000000 0.697333
2473 ( H5)- 2467 ( C2)- 2468 ( O1)- 2474 ( H6) - 3.000000 0.000000 0.697333
2482 ( H5)- 2476 ( C2)- 2477 ( O1)- 2483 ( H6) - 3.000000 0.000000 0.697333
2491 ( H5)- 2485 ( C2)- 2486 ( O1)- 2492 ( H6) - 3.000000 0.000000 0.697333
2500 ( H5)- 2494 ( C2)- 2495 ( O1)- 2501 ( H6) - 3.000000 0.000000 0.697333
2509 ( H5)- 2503 ( C2)- 2504 ( O1)- 2510 ( H6) - 3.000000 0.000000 0.697333
2518 ( H5)- 2512 ( C2)- 2513 ( O1)- 2519 ( H6) - 3.000000 0.000000 0.697333
2527 ( H5)- 2521 ( C2)- 2522 ( O1)- 2528 ( H6) - 3.000000 0.000000 0.697333
2536 ( H5)- 2530 ( C2)- 2531 ( O1)- 2537 ( H6) - 3.000000 0.000000 0.697333
2545 ( H5)- 2539 ( C2)- 2540 ( O1)- 2546 ( H6) - 3.000000 0.000000 0.697333
2554 ( H5)- 2548 ( C2)- 2549 ( O1)- 2555 ( H6) - 3.000000 0.000000 0.697333
2563 ( H5)- 2557 ( C2)- 2558 ( O1)- 2564 ( H6) - 3.000000 0.000000 0.697333
2572 ( H5)- 2566 ( C2)- 2567 ( O1)- 2573 ( H6) - 3.000000 0.000000 0.697333
2581 ( H5)- 2575 ( C2)- 2576 ( O1)- 2582 ( H6) - 3.000000 0.000000 0.697333
2590 ( H5)- 2584 ( C2)- 2585 ( O1)- 2591 ( H6) - 3.000000 0.000000 0.697333
2599 ( H5)- 2593 ( C2)- 2594 ( O1)- 2600 ( H6) - 3.000000 0.000000 0.697333
2608 ( H5)- 2602 ( C2)- 2603 ( O1)- 2609 ( H6) - 3.000000 0.000000 0.697333
2617 ( H5)- 2611 ( C2)- 2612 ( O1)- 2618 ( H6) - 3.000000 0.000000 0.697333
2626 ( H5)- 2620 ( C2)- 2621 ( O1)- 2627 ( H6) - 3.000000 0.000000 0.697333
2635 ( H5)- 2629 ( C2)- 2630 ( O1)- 2636 ( H6) - 3.000000 0.000000 0.697333
2644 ( H5)- 2638 ( C2)- 2639 ( O1)- 2645 ( H6) - 3.000000 0.000000 0.697333
2653 ( H5)- 2647 ( C2)- 2648 ( O1)- 2654 ( H6) - 3.000000 0.000000 0.697333
2662 ( H5)- 2656 ( C2)- 2657 ( O1)- 2663 ( H6) - 3.000000 0.000000 0.697333
2671 ( H5)- 2665 ( C2)- 2666 ( O1)- 2672 ( H6) - 3.000000 0.000000 0.697333
2680 ( H5)- 2674 ( C2)- 2675 ( O1)- 2681 ( H6) - 3.000000 0.000000 0.697333
2689 ( H5)- 2683 ( C2)- 2684 ( O1)- 2690 ( H6) - 3.000000 0.000000 0.697333
2698 ( H5)- 2692 ( C2)- 2693 ( O1)- 2699 ( H6) - 3.000000 0.000000 0.697333
2707 ( H5)- 2701 ( C2)- 2702 ( O1)- 2708 ( H6) - 3.000000 0.000000 0.697333
2716 ( H5)- 2710 ( C2)- 2711 ( O1)- 2717 ( H6) - 3.000000 0.000000 0.697333
2725 ( H5)- 2719 ( C2)- 2720 ( O1)- 2726 ( H6) - 3.000000 0.000000 0.697333
2734 ( H5)- 2728 ( C2)- 2729 ( O1)- 2735 ( H6) - 3.000000 0.000000 0.697333
2743 ( H5)- 2737 ( C2)- 2738 ( O1)- 2744 ( H6) - 3.000000 0.000000 0.697333
2751 ( H4)- 2746 ( C2)- 2747 ( O1)- 2753 ( H6) - 3.000000 0.000000 0.697333
2761 ( H5)- 2755 ( C2)- 2756 ( O1)- 2762 ( H6) - 3.000000 0.000000 0.697333
2770 ( H5)- 2764 ( C2)- 2765 ( O1)- 2771 ( H6) - 3.000000 0.000000 0.697333
2779 ( H5)- 2773 ( C2)- 2774 ( O1)- 2780 ( H6) - 3.000000 0.000000 0.697333
2788 ( H5)- 2782 ( C2)- 2783 ( O1)- 2789 ( H6) - 3.000000 0.000000 0.697333
2797 ( H5)- 2791 ( C2)- 2792 ( O1)- 2798 ( H6) - 3.000000 0.000000 0.697333
2806 ( H5)- 2800 ( C2)- 2801 ( O1)- 2807 ( H6) - 3.000000 0.000000 0.697333
2815 ( H5)- 2809 ( C2)- 2810 ( O1)- 2816 ( H6) - 3.000000 0.000000 0.697333
2824 ( H5)- 2818 ( C2)- 2819 ( O1)- 2825 ( H6) - 3.000000 0.000000 0.697333
2833 ( H5)- 2827 ( C2)- 2828 ( O1)- 2834 ( H6) - 3.000000 0.000000 0.697333
2842 ( H5)- 2836 ( C2)- 2837 ( O1)- 2843 ( H6) - 3.000000 0.000000 0.697333
2851 ( H5)- 2845 ( C2)- 2846 ( O1)- 2852 ( H6) - 3.000000 0.000000 0.697333
2860 ( H5)- 2854 ( C2)- 2855 ( O1)- 2861 ( H6) - 3.000000 0.000000 0.697333
2869 ( H5)- 2863 ( C2)- 2864 ( O1)- 2870 ( H6) - 3.000000 0.000000 0.697333
2878 ( H5)- 2872 ( C2)- 2873 ( O1)- 2879 ( H6) - 3.000000 0.000000 0.697333
2887 ( H5)- 2881 ( C2)- 2882 ( O1)- 2888 ( H6) - 3.000000 0.000000 0.697333
2896 ( H5)- 2890 ( C2)- 2891 ( O1)- 2897 ( H6) - 3.000000 0.000000 0.697333
2905 ( H5)- 2899 ( C2)- 2900 ( O1)- 2906 ( H6) - 3.000000 0.000000 0.697333
2914 ( H5)- 2908 ( C2)- 2909 ( O1)- 2915 ( H6) - 3.000000 0.000000 0.697333
2923 ( H5)- 2917 ( C2)- 2918 ( O1)- 2924 ( H6) - 3.000000 0.000000 0.697333
2932 ( H5)- 2926 ( C2)- 2927 ( O1)- 2933 ( H6) - 3.000000 0.000000 0.697333
2941 ( H5)- 2935 ( C2)- 2936 ( O1)- 2942 ( H6) - 3.000000 0.000000 0.697333
2950 ( H5)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6) - 3.000000 0.000000 0.697333
2959 ( H5)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6) - 3.000000 0.000000 0.697333
2968 ( H5)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6) - 3.000000 0.000000 0.697333
2977 ( H5)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6) - 3.000000 0.000000 0.697333
2986 ( H5)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6) - 3.000000 0.000000 0.697333
2995 ( H5)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6) - 3.000000 0.000000 0.697333
3004 ( H5)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6) - 3.000000 0.000000 0.697333
3013 ( H5)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6) - 3.000000 0.000000 0.697333
Energy of AMBER system: 53054.2780813562 kJ/mol
Energy of SMIRNOFF system: 53054.27812172877 kJ/mol
Components of AMBER system:
bond: 178.08890692084418 kJ/mol
angle: 458.3538624897484 kJ/mol
nb: 50821.97954989955 kJ/mol
torsion: 1595.8557620460572 kJ/mol
Components of SMIRNOFF system:
bond: 178.08890692084424 kJ/mol
angle: 458.3538583829471 kJ/mol
nb: 50821.979594379096 kJ/mol
torsion: 1595.8557620458853 kJ/mol
In [4]:
# NBVAL_SKIP
# Dump OpenMM systems out
# Do openforcefield system
serialized_system_smirff = XmlSerializer.serialize(system)
outfile = open('openforcefield_system.xml','w')
outfile.write(serialized_system_smirff)
outfile.close()
# Do amber system
serialized_system_amber = XmlSerializer.serialize(ambersys)
outfile = open('amber_system.xml','w')
outfile.write(serialized_system_amber)
outfile.close()
In [5]:
# NBVAL_SKIP
# deserialize systems and confirm energies still different without using external tools
smirff_system = XmlSerializer.deserialize(serialized_system_smirff)
amber_system = XmlSerializer.deserialize(serialized_system_amber)
pdbfile = PDBFile('cyclohexane_ethanol_0.4_0.6.pdb')
# Do an energy comparison
timestep = 1.0 * unit.femtoseconds
integrator0 = openmm.VerletIntegrator( timestep )
integrator1 = openmm.VerletIntegrator( timestep )
platform = openmm.Platform.getPlatformByName("Reference")
positions = pdbfile.positions
simulation0 = app.Simulation( pdbfile.topology, smirff_system, integrator0, platform = platform )
simulation0.context.setPositions(positions)
simulation1 = app.Simulation( parm.topology, amber_system, integrator1, platform = platform )
simulation1.context.setPositions(positions)
syscheck = system_checker.SystemChecker( simulation0, simulation1 )
groups0, groups1 = syscheck.check_energy_groups(skip_assert = False)
energy0, energy1 = syscheck.check_energies(skip_assert = False)
In [6]:
# NBVAL_SKIP
# One more test - use new openforcefield functions to take system, save to AMBER/GROMACS, re-load and check energy
pdbfile = PDBFile('cyclohexane_ethanol_0.4_0.6.pdb')
#Save systems
ff_utils.save_system_to_amber( pdbfile.topology, system, pdbfile.positions, 'out.prmtop', 'out.crd')
ff_utils.save_system_to_gromacs( pdbfile.topology, system, pdbfile.positions, 'out.top', 'out.gro')
# Load and check energies - amber
parm = parmed.load_file('out.prmtop', 'out.crd')
#ambersys = parm.createSystem(nonbondedMethod= app.NoCutoff, constraints = None, implicitSolvent = None)
groups0, groups1, energy0, energy1 = ff_utils.compare_system_energies( pdbfile.topology, pdbfile.topology, ambersys, system, pdbfile.positions)
# Load and check energies - gromacs
top = parmed.load_file('out.top')
gro = parmed.load_file('out.gro')
gromacssys = top.createSystem(nonbondedMethod= app.NoCutoff, constraints = None, implicitSolvent = None)
groups0, groups1, energy0, energy1 = ff_utils.compare_system_energies( pdbfile.topology, pdbfile.topology, gromacssys, system, pdbfile.positions)
Num (type) Num (type) Num (type) Num (type) per phase k0
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 3.000000 0.000000 0.753120
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 2.000000 180.000000 1.046000
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 1.000000 180.000000 0.836800
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5)- 3.000000 0.000000 0.753120
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5)- 2.000000 180.000000 1.046000
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5)- 1.000000 180.000000 0.836800
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5)- 3.000000 0.000000 0.753120
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5)- 2.000000 180.000000 1.046000
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5)- 1.000000 180.000000 0.836800
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5)- 3.000000 0.000000 0.753120
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5)- 2.000000 180.000000 1.046000
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5)- 1.000000 180.000000 0.836800
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5)- 3.000000 0.000000 0.753120
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5)- 2.000000 180.000000 1.046000
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5)- 1.000000 180.000000 0.836800
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5)- 3.000000 0.000000 0.753120
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5)- 2.000000 180.000000 1.046000
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5)- 1.000000 180.000000 0.836800
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5)- 3.000000 0.000000 0.753120
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5)- 2.000000 180.000000 1.046000
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5)- 1.000000 180.000000 0.836800
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4)- 3.000000 0.000000 0.753120
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4)- 2.000000 180.000000 1.046000
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4)- 1.000000 180.000000 0.836800
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5)- 3.000000 0.000000 0.753120
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5)- 2.000000 180.000000 1.046000
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5)- 1.000000 180.000000 0.836800
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5)- 3.000000 0.000000 0.753120
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5)- 2.000000 180.000000 1.046000
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5)- 1.000000 180.000000 0.836800
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5)- 3.000000 0.000000 0.753120
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5)- 2.000000 180.000000 1.046000
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5)- 1.000000 180.000000 0.836800
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5)- 3.000000 0.000000 0.753120
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5)- 2.000000 180.000000 1.046000
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5)- 1.000000 180.000000 0.836800
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5)- 3.000000 0.000000 0.753120
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5)- 2.000000 180.000000 1.046000
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5)- 1.000000 180.000000 0.836800
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5)- 3.000000 0.000000 0.753120
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5)- 2.000000 180.000000 1.046000
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5)- 1.000000 180.000000 0.836800
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6)- 3.000000 0.000000 0.753120
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6)- 2.000000 180.000000 1.046000
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6)- 1.000000 180.000000 0.836800
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5)- 3.000000 0.000000 0.753120
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5)- 2.000000 180.000000 1.046000
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5)- 1.000000 180.000000 0.836800
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5)- 3.000000 0.000000 0.753120
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5)- 2.000000 180.000000 1.046000
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5)- 1.000000 180.000000 0.836800
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5)- 3.000000 0.000000 0.753120
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5)- 2.000000 180.000000 1.046000
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5)- 1.000000 180.000000 0.836800
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5)- 3.000000 0.000000 0.753120
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5)- 2.000000 180.000000 1.046000
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5)- 1.000000 180.000000 0.836800
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5)- 3.000000 0.000000 0.753120
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5)- 2.000000 180.000000 1.046000
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5)- 1.000000 180.000000 0.836800
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5)- 3.000000 0.000000 0.753120
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5)- 2.000000 180.000000 1.046000
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5)- 1.000000 180.000000 0.836800
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5)- 3.000000 0.000000 0.753120
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1944 ( C1)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 1.000000 0.000000 1.046000
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 3.000000 0.000000 0.669440
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 1.000000 0.000000 1.046000
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 3.000000 0.000000 0.669440
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 1.000000 0.000000 1.046000
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1980 ( C1)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 1.000000 0.000000 1.046000
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1998 ( C1)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6)- 3.000000 0.000000 0.669440
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2364 ( H4)- 2359 ( C2)- 2360 ( O1)- 2366 ( H6)- 3.000000 0.000000 0.697333
2373 ( H4)- 2368 ( C2)- 2369 ( O1)- 2375 ( H6)- 3.000000 0.000000 0.697333
2382 ( H4)- 2377 ( C2)- 2378 ( O1)- 2384 ( H6)- 3.000000 0.000000 0.697333
2391 ( H4)- 2386 ( C2)- 2387 ( O1)- 2393 ( H6)- 3.000000 0.000000 0.697333
2400 ( H4)- 2395 ( C2)- 2396 ( O1)- 2402 ( H6)- 3.000000 0.000000 0.697333
2409 ( H4)- 2404 ( C2)- 2405 ( O1)- 2411 ( H6)- 3.000000 0.000000 0.697333
2418 ( H4)- 2413 ( C2)- 2414 ( O1)- 2420 ( H6)- 3.000000 0.000000 0.697333
2427 ( H4)- 2422 ( C2)- 2423 ( O1)- 2429 ( H6)- 3.000000 0.000000 0.697333
2436 ( H4)- 2431 ( C2)- 2432 ( O1)- 2438 ( H6)- 3.000000 0.000000 0.697333
2445 ( H4)- 2440 ( C2)- 2441 ( O1)- 2447 ( H6)- 3.000000 0.000000 0.697333
2454 ( H4)- 2449 ( C2)- 2450 ( O1)- 2456 ( H6)- 3.000000 0.000000 0.697333
2464 ( H5)- 2458 ( C2)- 2459 ( O1)- 2465 ( H6)- 3.000000 0.000000 0.697333
2472 ( H4)- 2467 ( C2)- 2468 ( O1)- 2474 ( H6)- 3.000000 0.000000 0.697333
2481 ( H4)- 2476 ( C2)- 2477 ( O1)- 2483 ( H6)- 3.000000 0.000000 0.697333
2490 ( H4)- 2485 ( C2)- 2486 ( O1)- 2492 ( H6)- 3.000000 0.000000 0.697333
2499 ( H4)- 2494 ( C2)- 2495 ( O1)- 2501 ( H6)- 3.000000 0.000000 0.697333
2508 ( H4)- 2503 ( C2)- 2504 ( O1)- 2510 ( H6)- 3.000000 0.000000 0.697333
2517 ( H4)- 2512 ( C2)- 2513 ( O1)- 2519 ( H6)- 3.000000 0.000000 0.697333
2526 ( H4)- 2521 ( C2)- 2522 ( O1)- 2528 ( H6)- 3.000000 0.000000 0.697333
2535 ( H4)- 2530 ( C2)- 2531 ( O1)- 2537 ( H6)- 3.000000 0.000000 0.697333
2544 ( H4)- 2539 ( C2)- 2540 ( O1)- 2546 ( H6)- 3.000000 0.000000 0.697333
2553 ( H4)- 2548 ( C2)- 2549 ( O1)- 2555 ( H6)- 3.000000 0.000000 0.697333
2562 ( H4)- 2557 ( C2)- 2558 ( O1)- 2564 ( H6)- 3.000000 0.000000 0.697333
2571 ( H4)- 2566 ( C2)- 2567 ( O1)- 2573 ( H6)- 3.000000 0.000000 0.697333
2580 ( H4)- 2575 ( C2)- 2576 ( O1)- 2582 ( H6)- 3.000000 0.000000 0.697333
2589 ( H4)- 2584 ( C2)- 2585 ( O1)- 2591 ( H6)- 3.000000 0.000000 0.697333
2598 ( H4)- 2593 ( C2)- 2594 ( O1)- 2600 ( H6)- 3.000000 0.000000 0.697333
2607 ( H4)- 2602 ( C2)- 2603 ( O1)- 2609 ( H6)- 3.000000 0.000000 0.697333
2616 ( H4)- 2611 ( C2)- 2612 ( O1)- 2618 ( H6)- 3.000000 0.000000 0.697333
2625 ( H4)- 2620 ( C2)- 2621 ( O1)- 2627 ( H6)- 3.000000 0.000000 0.697333
2634 ( H4)- 2629 ( C2)- 2630 ( O1)- 2636 ( H6)- 3.000000 0.000000 0.697333
2643 ( H4)- 2638 ( C2)- 2639 ( O1)- 2645 ( H6)- 3.000000 0.000000 0.697333
2652 ( H4)- 2647 ( C2)- 2648 ( O1)- 2654 ( H6)- 3.000000 0.000000 0.697333
2661 ( H4)- 2656 ( C2)- 2657 ( O1)- 2663 ( H6)- 3.000000 0.000000 0.697333
2670 ( H4)- 2665 ( C2)- 2666 ( O1)- 2672 ( H6)- 3.000000 0.000000 0.697333
2679 ( H4)- 2674 ( C2)- 2675 ( O1)- 2681 ( H6)- 3.000000 0.000000 0.697333
2688 ( H4)- 2683 ( C2)- 2684 ( O1)- 2690 ( H6)- 3.000000 0.000000 0.697333
2697 ( H4)- 2692 ( C2)- 2693 ( O1)- 2699 ( H6)- 3.000000 0.000000 0.697333
2706 ( H4)- 2701 ( C2)- 2702 ( O1)- 2708 ( H6)- 3.000000 0.000000 0.697333
2715 ( H4)- 2710 ( C2)- 2711 ( O1)- 2717 ( H6)- 3.000000 0.000000 0.697333
2724 ( H4)- 2719 ( C2)- 2720 ( O1)- 2726 ( H6)- 3.000000 0.000000 0.697333
2733 ( H4)- 2728 ( C2)- 2729 ( O1)- 2735 ( H6)- 3.000000 0.000000 0.697333
2742 ( H4)- 2737 ( C2)- 2738 ( O1)- 2744 ( H6)- 3.000000 0.000000 0.697333
2752 ( H5)- 2746 ( C2)- 2747 ( O1)- 2753 ( H6)- 3.000000 0.000000 0.697333
2760 ( H4)- 2755 ( C2)- 2756 ( O1)- 2762 ( H6)- 3.000000 0.000000 0.697333
2769 ( H4)- 2764 ( C2)- 2765 ( O1)- 2771 ( H6)- 3.000000 0.000000 0.697333
2778 ( H4)- 2773 ( C2)- 2774 ( O1)- 2780 ( H6)- 3.000000 0.000000 0.697333
2787 ( H4)- 2782 ( C2)- 2783 ( O1)- 2789 ( H6)- 3.000000 0.000000 0.697333
2796 ( H4)- 2791 ( C2)- 2792 ( O1)- 2798 ( H6)- 3.000000 0.000000 0.697333
2805 ( H4)- 2800 ( C2)- 2801 ( O1)- 2807 ( H6)- 3.000000 0.000000 0.697333
2814 ( H4)- 2809 ( C2)- 2810 ( O1)- 2816 ( H6)- 3.000000 0.000000 0.697333
2823 ( H4)- 2818 ( C2)- 2819 ( O1)- 2825 ( H6)- 3.000000 0.000000 0.697333
2832 ( H4)- 2827 ( C2)- 2828 ( O1)- 2834 ( H6)- 3.000000 0.000000 0.697333
2841 ( H4)- 2836 ( C2)- 2837 ( O1)- 2843 ( H6)- 3.000000 0.000000 0.697333
2850 ( H4)- 2845 ( C2)- 2846 ( O1)- 2852 ( H6)- 3.000000 0.000000 0.697333
2859 ( H4)- 2854 ( C2)- 2855 ( O1)- 2861 ( H6)- 3.000000 0.000000 0.697333
2868 ( H4)- 2863 ( C2)- 2864 ( O1)- 2870 ( H6)- 3.000000 0.000000 0.697333
2877 ( H4)- 2872 ( C2)- 2873 ( O1)- 2879 ( H6)- 3.000000 0.000000 0.697333
2886 ( H4)- 2881 ( C2)- 2882 ( O1)- 2888 ( H6)- 3.000000 0.000000 0.697333
2895 ( H4)- 2890 ( C2)- 2891 ( O1)- 2897 ( H6)- 3.000000 0.000000 0.697333
2904 ( H4)- 2899 ( C2)- 2900 ( O1)- 2906 ( H6)- 3.000000 0.000000 0.697333
2913 ( H4)- 2908 ( C2)- 2909 ( O1)- 2915 ( H6)- 3.000000 0.000000 0.697333
2922 ( H4)- 2917 ( C2)- 2918 ( O1)- 2924 ( H6)- 3.000000 0.000000 0.697333
2931 ( H4)- 2926 ( C2)- 2927 ( O1)- 2933 ( H6)- 3.000000 0.000000 0.697333
2940 ( H4)- 2935 ( C2)- 2936 ( O1)- 2942 ( H6)- 3.000000 0.000000 0.697333
2949 ( H4)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6)- 3.000000 0.000000 0.697333
2958 ( H4)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6)- 3.000000 0.000000 0.697333
2967 ( H4)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6)- 3.000000 0.000000 0.697333
2976 ( H4)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6)- 3.000000 0.000000 0.697333
2985 ( H4)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6)- 3.000000 0.000000 0.697333
2994 ( H4)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6)- 3.000000 0.000000 0.697333
3003 ( H4)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6)- 3.000000 0.000000 0.697333
3012 ( H4)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6)- 3.000000 0.000000 0.697333
1735 ( H5)- 1729 ( C2)- 1730 ( O1)- 1736 ( H6)- 3.000000 0.000000 0.697333
1744 ( H5)- 1738 ( C2)- 1739 ( O1)- 1745 ( H6)- 3.000000 0.000000 0.697333
1753 ( H5)- 1747 ( C2)- 1748 ( O1)- 1754 ( H6)- 3.000000 0.000000 0.697333
1762 ( H5)- 1756 ( C2)- 1757 ( O1)- 1763 ( H6)- 3.000000 0.000000 0.697333
1771 ( H5)- 1765 ( C2)- 1766 ( O1)- 1772 ( H6)- 3.000000 0.000000 0.697333
1780 ( H5)- 1774 ( C2)- 1775 ( O1)- 1781 ( H6)- 3.000000 0.000000 0.697333
1789 ( H5)- 1783 ( C2)- 1784 ( O1)- 1790 ( H6)- 3.000000 0.000000 0.697333
1798 ( H5)- 1792 ( C2)- 1793 ( O1)- 1799 ( H6)- 3.000000 0.000000 0.697333
1807 ( H5)- 1801 ( C2)- 1802 ( O1)- 1808 ( H6)- 3.000000 0.000000 0.697333
1816 ( H5)- 1810 ( C2)- 1811 ( O1)- 1817 ( H6)- 3.000000 0.000000 0.697333
1825 ( H5)- 1819 ( C2)- 1820 ( O1)- 1826 ( H6)- 3.000000 0.000000 0.697333
1834 ( H5)- 1828 ( C2)- 1829 ( O1)- 1835 ( H6)- 3.000000 0.000000 0.697333
1843 ( H5)- 1837 ( C2)- 1838 ( O1)- 1844 ( H6)- 3.000000 0.000000 0.697333
1852 ( H5)- 1846 ( C2)- 1847 ( O1)- 1853 ( H6)- 3.000000 0.000000 0.697333
1861 ( H5)- 1855 ( C2)- 1856 ( O1)- 1862 ( H6)- 3.000000 0.000000 0.697333
1870 ( H5)- 1864 ( C2)- 1865 ( O1)- 1871 ( H6)- 3.000000 0.000000 0.697333
1879 ( H5)- 1873 ( C2)- 1874 ( O1)- 1880 ( H6)- 3.000000 0.000000 0.697333
1887 ( H4)- 1882 ( C2)- 1883 ( O1)- 1889 ( H6)- 3.000000 0.000000 0.697333
1897 ( H5)- 1891 ( C2)- 1892 ( O1)- 1898 ( H6)- 3.000000 0.000000 0.697333
1906 ( H5)- 1900 ( C2)- 1901 ( O1)- 1907 ( H6)- 3.000000 0.000000 0.697333
1915 ( H5)- 1909 ( C2)- 1910 ( O1)- 1916 ( H6)- 3.000000 0.000000 0.697333
1924 ( H5)- 1918 ( C2)- 1919 ( O1)- 1925 ( H6)- 3.000000 0.000000 0.697333
1933 ( H5)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6)- 3.000000 0.000000 0.697333
1942 ( H5)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6)- 3.000000 0.000000 0.697333
1951 ( H5)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 3.000000 0.000000 0.697333
1960 ( H5)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 3.000000 0.000000 0.697333
1969 ( H5)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 3.000000 0.000000 0.697333
1978 ( H5)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 3.000000 0.000000 0.697333
1987 ( H5)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 3.000000 0.000000 0.697333
1996 ( H5)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6)- 3.000000 0.000000 0.697333
2005 ( H5)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6)- 3.000000 0.000000 0.697333
2014 ( H5)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6)- 3.000000 0.000000 0.697333
2023 ( H5)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6)- 3.000000 0.000000 0.697333
2032 ( H5)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6)- 3.000000 0.000000 0.697333
2041 ( H5)- 2035 ( C2)- 2036 ( O1)- 2042 ( H6)- 3.000000 0.000000 0.697333
2050 ( H5)- 2044 ( C2)- 2045 ( O1)- 2051 ( H6)- 3.000000 0.000000 0.697333
2059 ( H5)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6)- 3.000000 0.000000 0.697333
2068 ( H5)- 2062 ( C2)- 2063 ( O1)- 2069 ( H6)- 3.000000 0.000000 0.697333
2077 ( H5)- 2071 ( C2)- 2072 ( O1)- 2078 ( H6)- 3.000000 0.000000 0.697333
2086 ( H5)- 2080 ( C2)- 2081 ( O1)- 2087 ( H6)- 3.000000 0.000000 0.697333
2095 ( H5)- 2089 ( C2)- 2090 ( O1)- 2096 ( H6)- 3.000000 0.000000 0.697333
2104 ( H5)- 2098 ( C2)- 2099 ( O1)- 2105 ( H6)- 3.000000 0.000000 0.697333
2113 ( H5)- 2107 ( C2)- 2108 ( O1)- 2114 ( H6)- 3.000000 0.000000 0.697333
2122 ( H5)- 2116 ( C2)- 2117 ( O1)- 2123 ( H6)- 3.000000 0.000000 0.697333
2131 ( H5)- 2125 ( C2)- 2126 ( O1)- 2132 ( H6)- 3.000000 0.000000 0.697333
2140 ( H5)- 2134 ( C2)- 2135 ( O1)- 2141 ( H6)- 3.000000 0.000000 0.697333
2149 ( H5)- 2143 ( C2)- 2144 ( O1)- 2150 ( H6)- 3.000000 0.000000 0.697333
2158 ( H5)- 2152 ( C2)- 2153 ( O1)- 2159 ( H6)- 3.000000 0.000000 0.697333
2167 ( H5)- 2161 ( C2)- 2162 ( O1)- 2168 ( H6)- 3.000000 0.000000 0.697333
2175 ( H4)- 2170 ( C2)- 2171 ( O1)- 2177 ( H6)- 3.000000 0.000000 0.697333
2185 ( H5)- 2179 ( C2)- 2180 ( O1)- 2186 ( H6)- 3.000000 0.000000 0.697333
2194 ( H5)- 2188 ( C2)- 2189 ( O1)- 2195 ( H6)- 3.000000 0.000000 0.697333
2203 ( H5)- 2197 ( C2)- 2198 ( O1)- 2204 ( H6)- 3.000000 0.000000 0.697333
2212 ( H5)- 2206 ( C2)- 2207 ( O1)- 2213 ( H6)- 3.000000 0.000000 0.697333
2221 ( H5)- 2215 ( C2)- 2216 ( O1)- 2222 ( H6)- 3.000000 0.000000 0.697333
2230 ( H5)- 2224 ( C2)- 2225 ( O1)- 2231 ( H6)- 3.000000 0.000000 0.697333
2239 ( H5)- 2233 ( C2)- 2234 ( O1)- 2240 ( H6)- 3.000000 0.000000 0.697333
2248 ( H5)- 2242 ( C2)- 2243 ( O1)- 2249 ( H6)- 3.000000 0.000000 0.697333
2257 ( H5)- 2251 ( C2)- 2252 ( O1)- 2258 ( H6)- 3.000000 0.000000 0.697333
2266 ( H5)- 2260 ( C2)- 2261 ( O1)- 2267 ( H6)- 3.000000 0.000000 0.697333
2275 ( H5)- 2269 ( C2)- 2270 ( O1)- 2276 ( H6)- 3.000000 0.000000 0.697333
2284 ( H5)- 2278 ( C2)- 2279 ( O1)- 2285 ( H6)- 3.000000 0.000000 0.697333
2293 ( H5)- 2287 ( C2)- 2288 ( O1)- 2294 ( H6)- 3.000000 0.000000 0.697333
2302 ( H5)- 2296 ( C2)- 2297 ( O1)- 2303 ( H6)- 3.000000 0.000000 0.697333
2311 ( H5)- 2305 ( C2)- 2306 ( O1)- 2312 ( H6)- 3.000000 0.000000 0.697333
2320 ( H5)- 2314 ( C2)- 2315 ( O1)- 2321 ( H6)- 3.000000 0.000000 0.697333
2329 ( H5)- 2323 ( C2)- 2324 ( O1)- 2330 ( H6)- 3.000000 0.000000 0.697333
2338 ( H5)- 2332 ( C2)- 2333 ( O1)- 2339 ( H6)- 3.000000 0.000000 0.697333
2347 ( H5)- 2341 ( C2)- 2342 ( O1)- 2348 ( H6)- 3.000000 0.000000 0.697333
2356 ( H5)- 2350 ( C2)- 2351 ( O1)- 2357 ( H6)- 3.000000 0.000000 0.697333
2365 ( H5)- 2359 ( C2)- 2360 ( O1)- 2366 ( H6)- 3.000000 0.000000 0.697333
2374 ( H5)- 2368 ( C2)- 2369 ( O1)- 2375 ( H6)- 3.000000 0.000000 0.697333
2383 ( H5)- 2377 ( C2)- 2378 ( O1)- 2384 ( H6)- 3.000000 0.000000 0.697333
2392 ( H5)- 2386 ( C2)- 2387 ( O1)- 2393 ( H6)- 3.000000 0.000000 0.697333
2401 ( H5)- 2395 ( C2)- 2396 ( O1)- 2402 ( H6)- 3.000000 0.000000 0.697333
2410 ( H5)- 2404 ( C2)- 2405 ( O1)- 2411 ( H6)- 3.000000 0.000000 0.697333
2419 ( H5)- 2413 ( C2)- 2414 ( O1)- 2420 ( H6)- 3.000000 0.000000 0.697333
2428 ( H5)- 2422 ( C2)- 2423 ( O1)- 2429 ( H6)- 3.000000 0.000000 0.697333
2437 ( H5)- 2431 ( C2)- 2432 ( O1)- 2438 ( H6)- 3.000000 0.000000 0.697333
2446 ( H5)- 2440 ( C2)- 2441 ( O1)- 2447 ( H6)- 3.000000 0.000000 0.697333
2455 ( H5)- 2449 ( C2)- 2450 ( O1)- 2456 ( H6)- 3.000000 0.000000 0.697333
2463 ( H4)- 2458 ( C2)- 2459 ( O1)- 2465 ( H6)- 3.000000 0.000000 0.697333
2473 ( H5)- 2467 ( C2)- 2468 ( O1)- 2474 ( H6)- 3.000000 0.000000 0.697333
2482 ( H5)- 2476 ( C2)- 2477 ( O1)- 2483 ( H6)- 3.000000 0.000000 0.697333
2491 ( H5)- 2485 ( C2)- 2486 ( O1)- 2492 ( H6)- 3.000000 0.000000 0.697333
2500 ( H5)- 2494 ( C2)- 2495 ( O1)- 2501 ( H6)- 3.000000 0.000000 0.697333
2509 ( H5)- 2503 ( C2)- 2504 ( O1)- 2510 ( H6)- 3.000000 0.000000 0.697333
2518 ( H5)- 2512 ( C2)- 2513 ( O1)- 2519 ( H6)- 3.000000 0.000000 0.697333
2527 ( H5)- 2521 ( C2)- 2522 ( O1)- 2528 ( H6)- 3.000000 0.000000 0.697333
2536 ( H5)- 2530 ( C2)- 2531 ( O1)- 2537 ( H6)- 3.000000 0.000000 0.697333
2545 ( H5)- 2539 ( C2)- 2540 ( O1)- 2546 ( H6)- 3.000000 0.000000 0.697333
2554 ( H5)- 2548 ( C2)- 2549 ( O1)- 2555 ( H6)- 3.000000 0.000000 0.697333
2563 ( H5)- 2557 ( C2)- 2558 ( O1)- 2564 ( H6)- 3.000000 0.000000 0.697333
2572 ( H5)- 2566 ( C2)- 2567 ( O1)- 2573 ( H6)- 3.000000 0.000000 0.697333
2581 ( H5)- 2575 ( C2)- 2576 ( O1)- 2582 ( H6)- 3.000000 0.000000 0.697333
2590 ( H5)- 2584 ( C2)- 2585 ( O1)- 2591 ( H6)- 3.000000 0.000000 0.697333
2599 ( H5)- 2593 ( C2)- 2594 ( O1)- 2600 ( H6)- 3.000000 0.000000 0.697333
2608 ( H5)- 2602 ( C2)- 2603 ( O1)- 2609 ( H6)- 3.000000 0.000000 0.697333
2617 ( H5)- 2611 ( C2)- 2612 ( O1)- 2618 ( H6)- 3.000000 0.000000 0.697333
2626 ( H5)- 2620 ( C2)- 2621 ( O1)- 2627 ( H6)- 3.000000 0.000000 0.697333
2635 ( H5)- 2629 ( C2)- 2630 ( O1)- 2636 ( H6)- 3.000000 0.000000 0.697333
2644 ( H5)- 2638 ( C2)- 2639 ( O1)- 2645 ( H6)- 3.000000 0.000000 0.697333
2653 ( H5)- 2647 ( C2)- 2648 ( O1)- 2654 ( H6)- 3.000000 0.000000 0.697333
2662 ( H5)- 2656 ( C2)- 2657 ( O1)- 2663 ( H6)- 3.000000 0.000000 0.697333
2671 ( H5)- 2665 ( C2)- 2666 ( O1)- 2672 ( H6)- 3.000000 0.000000 0.697333
2680 ( H5)- 2674 ( C2)- 2675 ( O1)- 2681 ( H6)- 3.000000 0.000000 0.697333
2689 ( H5)- 2683 ( C2)- 2684 ( O1)- 2690 ( H6)- 3.000000 0.000000 0.697333
2698 ( H5)- 2692 ( C2)- 2693 ( O1)- 2699 ( H6)- 3.000000 0.000000 0.697333
2707 ( H5)- 2701 ( C2)- 2702 ( O1)- 2708 ( H6)- 3.000000 0.000000 0.697333
2716 ( H5)- 2710 ( C2)- 2711 ( O1)- 2717 ( H6)- 3.000000 0.000000 0.697333
2725 ( H5)- 2719 ( C2)- 2720 ( O1)- 2726 ( H6)- 3.000000 0.000000 0.697333
2734 ( H5)- 2728 ( C2)- 2729 ( O1)- 2735 ( H6)- 3.000000 0.000000 0.697333
2743 ( H5)- 2737 ( C2)- 2738 ( O1)- 2744 ( H6)- 3.000000 0.000000 0.697333
2751 ( H4)- 2746 ( C2)- 2747 ( O1)- 2753 ( H6)- 3.000000 0.000000 0.697333
2761 ( H5)- 2755 ( C2)- 2756 ( O1)- 2762 ( H6)- 3.000000 0.000000 0.697333
2770 ( H5)- 2764 ( C2)- 2765 ( O1)- 2771 ( H6)- 3.000000 0.000000 0.697333
2779 ( H5)- 2773 ( C2)- 2774 ( O1)- 2780 ( H6)- 3.000000 0.000000 0.697333
2788 ( H5)- 2782 ( C2)- 2783 ( O1)- 2789 ( H6)- 3.000000 0.000000 0.697333
2797 ( H5)- 2791 ( C2)- 2792 ( O1)- 2798 ( H6)- 3.000000 0.000000 0.697333
2806 ( H5)- 2800 ( C2)- 2801 ( O1)- 2807 ( H6)- 3.000000 0.000000 0.697333
2815 ( H5)- 2809 ( C2)- 2810 ( O1)- 2816 ( H6)- 3.000000 0.000000 0.697333
2824 ( H5)- 2818 ( C2)- 2819 ( O1)- 2825 ( H6)- 3.000000 0.000000 0.697333
2833 ( H5)- 2827 ( C2)- 2828 ( O1)- 2834 ( H6)- 3.000000 0.000000 0.697333
2842 ( H5)- 2836 ( C2)- 2837 ( O1)- 2843 ( H6)- 3.000000 0.000000 0.697333
2851 ( H5)- 2845 ( C2)- 2846 ( O1)- 2852 ( H6)- 3.000000 0.000000 0.697333
2860 ( H5)- 2854 ( C2)- 2855 ( O1)- 2861 ( H6)- 3.000000 0.000000 0.697333
2869 ( H5)- 2863 ( C2)- 2864 ( O1)- 2870 ( H6)- 3.000000 0.000000 0.697333
2878 ( H5)- 2872 ( C2)- 2873 ( O1)- 2879 ( H6)- 3.000000 0.000000 0.697333
2887 ( H5)- 2881 ( C2)- 2882 ( O1)- 2888 ( H6)- 3.000000 0.000000 0.697333
2896 ( H5)- 2890 ( C2)- 2891 ( O1)- 2897 ( H6)- 3.000000 0.000000 0.697333
2905 ( H5)- 2899 ( C2)- 2900 ( O1)- 2906 ( H6)- 3.000000 0.000000 0.697333
2914 ( H5)- 2908 ( C2)- 2909 ( O1)- 2915 ( H6)- 3.000000 0.000000 0.697333
2923 ( H5)- 2917 ( C2)- 2918 ( O1)- 2924 ( H6)- 3.000000 0.000000 0.697333
2932 ( H5)- 2926 ( C2)- 2927 ( O1)- 2933 ( H6)- 3.000000 0.000000 0.697333
2941 ( H5)- 2935 ( C2)- 2936 ( O1)- 2942 ( H6)- 3.000000 0.000000 0.697333
2950 ( H5)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6)- 3.000000 0.000000 0.697333
2959 ( H5)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6)- 3.000000 0.000000 0.697333
2968 ( H5)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6)- 3.000000 0.000000 0.697333
2977 ( H5)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6)- 3.000000 0.000000 0.697333
2986 ( H5)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6)- 3.000000 0.000000 0.697333
2995 ( H5)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6)- 3.000000 0.000000 0.697333
3004 ( H5)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6)- 3.000000 0.000000 0.697333
3013 ( H5)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6)- 3.000000 0.000000 0.697333
Num (type) Num (type) Num (type) Num (type) per phase k0
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 3.000000 0.000000 0.753120
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 2.000000 180.000000 1.046000
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 1.000000 180.000000 0.836800
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 3.000000 0.000000 0.753120
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 2.000000 180.000000 1.046000
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 1.000000 180.000000 0.836800
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 3.000000 0.000000 0.753120
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 2.000000 180.000000 1.046000
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 1.000000 180.000000 0.836800
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5) - 3.000000 0.000000 0.753120
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5) - 2.000000 180.000000 1.046000
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1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1948 ( H2) - 1.000000 0.000000 1.046000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1957 ( H2) - 3.000000 0.000000 0.000000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1957 ( H2) - 1.000000 0.000000 1.046000
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1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1966 ( H2) - 1.000000 0.000000 1.046000
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1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1975 ( H2) - 1.000000 0.000000 1.046000
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1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1985 ( H3) - 1.000000 0.000000 1.046000
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1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1993 ( H2) - 1.000000 0.000000 1.046000
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1854 ( C1)- 1855 ( C2)- 1856 ( O1)- 1862 ( H6) - 3.000000 0.000000 0.669440
1854 ( C1)- 1855 ( C2)- 1856 ( O1)- 1862 ( H6) - 1.000000 0.000000 1.046000
1863 ( C1)- 1864 ( C2)- 1865 ( O1)- 1871 ( H6) - 3.000000 0.000000 0.669440
1863 ( C1)- 1864 ( C2)- 1865 ( O1)- 1871 ( H6) - 1.000000 0.000000 1.046000
1872 ( C1)- 1873 ( C2)- 1874 ( O1)- 1880 ( H6) - 3.000000 0.000000 0.669440
1872 ( C1)- 1873 ( C2)- 1874 ( O1)- 1880 ( H6) - 1.000000 0.000000 1.046000
1881 ( C1)- 1882 ( C2)- 1883 ( O1)- 1889 ( H6) - 3.000000 0.000000 0.669440
1881 ( C1)- 1882 ( C2)- 1883 ( O1)- 1889 ( H6) - 1.000000 0.000000 1.046000
1890 ( C1)- 1891 ( C2)- 1892 ( O1)- 1898 ( H6) - 3.000000 0.000000 0.669440
1890 ( C1)- 1891 ( C2)- 1892 ( O1)- 1898 ( H6) - 1.000000 0.000000 1.046000
1899 ( C1)- 1900 ( C2)- 1901 ( O1)- 1907 ( H6) - 3.000000 0.000000 0.669440
1899 ( C1)- 1900 ( C2)- 1901 ( O1)- 1907 ( H6) - 1.000000 0.000000 1.046000
1908 ( C1)- 1909 ( C2)- 1910 ( O1)- 1916 ( H6) - 3.000000 0.000000 0.669440
1908 ( C1)- 1909 ( C2)- 1910 ( O1)- 1916 ( H6) - 1.000000 0.000000 1.046000
1917 ( C1)- 1918 ( C2)- 1919 ( O1)- 1925 ( H6) - 3.000000 0.000000 0.669440
1917 ( C1)- 1918 ( C2)- 1919 ( O1)- 1925 ( H6) - 1.000000 0.000000 1.046000
1926 ( C1)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6) - 3.000000 0.000000 0.669440
1926 ( C1)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6) - 1.000000 0.000000 1.046000
1935 ( C1)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6) - 3.000000 0.000000 0.669440
1935 ( C1)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6) - 1.000000 0.000000 1.046000
1944 ( C1)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6) - 3.000000 0.000000 0.669440
1944 ( C1)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6) - 1.000000 0.000000 1.046000
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6) - 3.000000 0.000000 0.669440
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6) - 1.000000 0.000000 1.046000
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6) - 3.000000 0.000000 0.669440
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6) - 1.000000 0.000000 1.046000
1971 ( C1)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6) - 3.000000 0.000000 0.669440
1971 ( C1)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6) - 1.000000 0.000000 1.046000
1980 ( C1)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6) - 3.000000 0.000000 0.669440
1980 ( C1)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6) - 1.000000 0.000000 1.046000
1989 ( C1)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6) - 3.000000 0.000000 0.669440
1989 ( C1)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6) - 1.000000 0.000000 1.046000
1998 ( C1)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6) - 3.000000 0.000000 0.669440
1998 ( C1)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6) - 1.000000 0.000000 1.046000
2007 ( C1)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6) - 3.000000 0.000000 0.669440
2007 ( C1)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6) - 1.000000 0.000000 1.046000
2016 ( C1)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6) - 3.000000 0.000000 0.669440
2016 ( C1)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6) - 1.000000 0.000000 1.046000
2025 ( C1)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6) - 3.000000 0.000000 0.669440
2025 ( C1)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6) - 1.000000 0.000000 1.046000
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2052 ( C1)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6) - 1.000000 0.000000 1.046000
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2061 ( C1)- 2062 ( C2)- 2063 ( O1)- 2069 ( H6) - 1.000000 0.000000 1.046000
2070 ( C1)- 2071 ( C2)- 2072 ( O1)- 2078 ( H6) - 3.000000 0.000000 0.669440
2070 ( C1)- 2071 ( C2)- 2072 ( O1)- 2078 ( H6) - 1.000000 0.000000 1.046000
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2088 ( C1)- 2089 ( C2)- 2090 ( O1)- 2096 ( H6) - 3.000000 0.000000 0.669440
2088 ( C1)- 2089 ( C2)- 2090 ( O1)- 2096 ( H6) - 1.000000 0.000000 1.046000
2097 ( C1)- 2098 ( C2)- 2099 ( O1)- 2105 ( H6) - 3.000000 0.000000 0.669440
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2563 ( H5)- 2557 ( C2)- 2558 ( O1)- 2564 ( H6) - 3.000000 0.000000 0.697333
2572 ( H5)- 2566 ( C2)- 2567 ( O1)- 2573 ( H6) - 3.000000 0.000000 0.697333
2581 ( H5)- 2575 ( C2)- 2576 ( O1)- 2582 ( H6) - 3.000000 0.000000 0.697333
2590 ( H5)- 2584 ( C2)- 2585 ( O1)- 2591 ( H6) - 3.000000 0.000000 0.697333
2599 ( H5)- 2593 ( C2)- 2594 ( O1)- 2600 ( H6) - 3.000000 0.000000 0.697333
2608 ( H5)- 2602 ( C2)- 2603 ( O1)- 2609 ( H6) - 3.000000 0.000000 0.697333
2617 ( H5)- 2611 ( C2)- 2612 ( O1)- 2618 ( H6) - 3.000000 0.000000 0.697333
2626 ( H5)- 2620 ( C2)- 2621 ( O1)- 2627 ( H6) - 3.000000 0.000000 0.697333
2635 ( H5)- 2629 ( C2)- 2630 ( O1)- 2636 ( H6) - 3.000000 0.000000 0.697333
2644 ( H5)- 2638 ( C2)- 2639 ( O1)- 2645 ( H6) - 3.000000 0.000000 0.697333
2653 ( H5)- 2647 ( C2)- 2648 ( O1)- 2654 ( H6) - 3.000000 0.000000 0.697333
2662 ( H5)- 2656 ( C2)- 2657 ( O1)- 2663 ( H6) - 3.000000 0.000000 0.697333
2671 ( H5)- 2665 ( C2)- 2666 ( O1)- 2672 ( H6) - 3.000000 0.000000 0.697333
2680 ( H5)- 2674 ( C2)- 2675 ( O1)- 2681 ( H6) - 3.000000 0.000000 0.697333
2689 ( H5)- 2683 ( C2)- 2684 ( O1)- 2690 ( H6) - 3.000000 0.000000 0.697333
2698 ( H5)- 2692 ( C2)- 2693 ( O1)- 2699 ( H6) - 3.000000 0.000000 0.697333
2707 ( H5)- 2701 ( C2)- 2702 ( O1)- 2708 ( H6) - 3.000000 0.000000 0.697333
2716 ( H5)- 2710 ( C2)- 2711 ( O1)- 2717 ( H6) - 3.000000 0.000000 0.697333
2725 ( H5)- 2719 ( C2)- 2720 ( O1)- 2726 ( H6) - 3.000000 0.000000 0.697333
2734 ( H5)- 2728 ( C2)- 2729 ( O1)- 2735 ( H6) - 3.000000 0.000000 0.697333
2743 ( H5)- 2737 ( C2)- 2738 ( O1)- 2744 ( H6) - 3.000000 0.000000 0.697333
2751 ( H4)- 2746 ( C2)- 2747 ( O1)- 2753 ( H6) - 3.000000 0.000000 0.697333
2761 ( H5)- 2755 ( C2)- 2756 ( O1)- 2762 ( H6) - 3.000000 0.000000 0.697333
2770 ( H5)- 2764 ( C2)- 2765 ( O1)- 2771 ( H6) - 3.000000 0.000000 0.697333
2779 ( H5)- 2773 ( C2)- 2774 ( O1)- 2780 ( H6) - 3.000000 0.000000 0.697333
2788 ( H5)- 2782 ( C2)- 2783 ( O1)- 2789 ( H6) - 3.000000 0.000000 0.697333
2797 ( H5)- 2791 ( C2)- 2792 ( O1)- 2798 ( H6) - 3.000000 0.000000 0.697333
2806 ( H5)- 2800 ( C2)- 2801 ( O1)- 2807 ( H6) - 3.000000 0.000000 0.697333
2815 ( H5)- 2809 ( C2)- 2810 ( O1)- 2816 ( H6) - 3.000000 0.000000 0.697333
2824 ( H5)- 2818 ( C2)- 2819 ( O1)- 2825 ( H6) - 3.000000 0.000000 0.697333
2833 ( H5)- 2827 ( C2)- 2828 ( O1)- 2834 ( H6) - 3.000000 0.000000 0.697333
2842 ( H5)- 2836 ( C2)- 2837 ( O1)- 2843 ( H6) - 3.000000 0.000000 0.697333
2851 ( H5)- 2845 ( C2)- 2846 ( O1)- 2852 ( H6) - 3.000000 0.000000 0.697333
2860 ( H5)- 2854 ( C2)- 2855 ( O1)- 2861 ( H6) - 3.000000 0.000000 0.697333
2869 ( H5)- 2863 ( C2)- 2864 ( O1)- 2870 ( H6) - 3.000000 0.000000 0.697333
2878 ( H5)- 2872 ( C2)- 2873 ( O1)- 2879 ( H6) - 3.000000 0.000000 0.697333
2887 ( H5)- 2881 ( C2)- 2882 ( O1)- 2888 ( H6) - 3.000000 0.000000 0.697333
2896 ( H5)- 2890 ( C2)- 2891 ( O1)- 2897 ( H6) - 3.000000 0.000000 0.697333
2905 ( H5)- 2899 ( C2)- 2900 ( O1)- 2906 ( H6) - 3.000000 0.000000 0.697333
2914 ( H5)- 2908 ( C2)- 2909 ( O1)- 2915 ( H6) - 3.000000 0.000000 0.697333
2923 ( H5)- 2917 ( C2)- 2918 ( O1)- 2924 ( H6) - 3.000000 0.000000 0.697333
2932 ( H5)- 2926 ( C2)- 2927 ( O1)- 2933 ( H6) - 3.000000 0.000000 0.697333
2941 ( H5)- 2935 ( C2)- 2936 ( O1)- 2942 ( H6) - 3.000000 0.000000 0.697333
2950 ( H5)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6) - 3.000000 0.000000 0.697333
2959 ( H5)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6) - 3.000000 0.000000 0.697333
2968 ( H5)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6) - 3.000000 0.000000 0.697333
2977 ( H5)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6) - 3.000000 0.000000 0.697333
2986 ( H5)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6) - 3.000000 0.000000 0.697333
2995 ( H5)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6) - 3.000000 0.000000 0.697333
3004 ( H5)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6) - 3.000000 0.000000 0.697333
3013 ( H5)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6) - 3.000000 0.000000 0.697333
Energy of AMBER system: 53054.2780813562 kJ/mol
Energy of SMIRNOFF system: 53054.27812172877 kJ/mol
Components of AMBER system:
bond: 178.08890692084418 kJ/mol
angle: 458.3538624897484 kJ/mol
nb: 50821.97954989955 kJ/mol
torsion: 1595.8557620460572 kJ/mol
Components of SMIRNOFF system:
bond: 178.08890692084424 kJ/mol
angle: 458.3538583829471 kJ/mol
nb: 50821.979594379096 kJ/mol
torsion: 1595.8557620458853 kJ/mol
Num (type) Num (type) Num (type) Num (type) per phase k0
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 3.000000 0.000000 0.753120
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 2.000000 180.000000 1.046000
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 1.000000 180.000000 0.836800
1 ( C2)- 0 ( C1)- 5 ( C6)- 16 (H11)- 3.000000 0.000000 0.669440
1 ( C2)- 0 ( C1)- 5 ( C6)- 17 (H12)- 3.000000 0.000000 0.669440
4 ( C5)- 5 ( C6)- 0 ( C1)- 6 ( H1)- 3.000000 0.000000 0.669440
6 ( H1)- 0 ( C1)- 5 ( C6)- 16 (H11)- 3.000000 0.000000 0.627600
6 ( H1)- 0 ( C1)- 5 ( C6)- 17 (H12)- 3.000000 0.000000 0.627600
4 ( C5)- 5 ( C6)- 0 ( C1)- 7 ( H2)- 3.000000 0.000000 0.669440
7 ( H2)- 0 ( C1)- 5 ( C6)- 16 (H11)- 3.000000 0.000000 0.627600
7 ( H2)- 0 ( C1)- 5 ( C6)- 17 (H12)- 3.000000 0.000000 0.627600
2 ( C3)- 1 ( C2)- 0 ( C1)- 5 ( C6)- 3.000000 0.000000 0.753120
2 ( C3)- 1 ( C2)- 0 ( C1)- 5 ( C6)- 2.000000 180.000000 1.046000
2 ( C3)- 1 ( C2)- 0 ( C1)- 5 ( C6)- 1.000000 180.000000 0.836800
5 ( C6)- 0 ( C1)- 1 ( C2)- 8 ( H3)- 3.000000 0.000000 0.669440
5 ( C6)- 0 ( C1)- 1 ( C2)- 9 ( H4)- 3.000000 0.000000 0.669440
2 ( C3)- 1 ( C2)- 0 ( C1)- 6 ( H1)- 3.000000 0.000000 0.669440
6 ( H1)- 0 ( C1)- 1 ( C2)- 8 ( H3)- 3.000000 0.000000 0.627600
6 ( H1)- 0 ( C1)- 1 ( C2)- 9 ( H4)- 3.000000 0.000000 0.627600
2 ( C3)- 1 ( C2)- 0 ( C1)- 7 ( H2)- 3.000000 0.000000 0.669440
7 ( H2)- 0 ( C1)- 1 ( C2)- 8 ( H3)- 3.000000 0.000000 0.627600
7 ( H2)- 0 ( C1)- 1 ( C2)- 9 ( H4)- 3.000000 0.000000 0.627600
0 ( C1)- 1 ( C2)- 2 ( C3)- 3 ( C4)- 3.000000 0.000000 0.753120
0 ( C1)- 1 ( C2)- 2 ( C3)- 3 ( C4)- 2.000000 180.000000 1.046000
0 ( C1)- 1 ( C2)- 2 ( C3)- 3 ( C4)- 1.000000 180.000000 0.836800
0 ( C1)- 1 ( C2)- 2 ( C3)- 10 ( H5)- 3.000000 0.000000 0.669440
0 ( C1)- 1 ( C2)- 2 ( C3)- 11 ( H6)- 3.000000 0.000000 0.669440
3 ( C4)- 2 ( C3)- 1 ( C2)- 8 ( H3)- 3.000000 0.000000 0.669440
8 ( H3)- 1 ( C2)- 2 ( C3)- 10 ( H5)- 3.000000 0.000000 0.627600
8 ( H3)- 1 ( C2)- 2 ( C3)- 11 ( H6)- 3.000000 0.000000 0.627600
3 ( C4)- 2 ( C3)- 1 ( C2)- 9 ( H4)- 3.000000 0.000000 0.669440
9 ( H4)- 1 ( C2)- 2 ( C3)- 10 ( H5)- 3.000000 0.000000 0.627600
9 ( H4)- 1 ( C2)- 2 ( C3)- 11 ( H6)- 3.000000 0.000000 0.627600
1 ( C2)- 2 ( C3)- 3 ( C4)- 4 ( C5)- 3.000000 0.000000 0.753120
1 ( C2)- 2 ( C3)- 3 ( C4)- 4 ( C5)- 2.000000 180.000000 1.046000
1 ( C2)- 2 ( C3)- 3 ( C4)- 4 ( C5)- 1.000000 180.000000 0.836800
1 ( C2)- 2 ( C3)- 3 ( C4)- 12 ( H7)- 3.000000 0.000000 0.669440
1 ( C2)- 2 ( C3)- 3 ( C4)- 13 ( H8)- 3.000000 0.000000 0.669440
4 ( C5)- 3 ( C4)- 2 ( C3)- 10 ( H5)- 3.000000 0.000000 0.669440
10 ( H5)- 2 ( C3)- 3 ( C4)- 12 ( H7)- 3.000000 0.000000 0.627600
10 ( H5)- 2 ( C3)- 3 ( C4)- 13 ( H8)- 3.000000 0.000000 0.627600
4 ( C5)- 3 ( C4)- 2 ( C3)- 11 ( H6)- 3.000000 0.000000 0.669440
11 ( H6)- 2 ( C3)- 3 ( C4)- 12 ( H7)- 3.000000 0.000000 0.627600
11 ( H6)- 2 ( C3)- 3 ( C4)- 13 ( H8)- 3.000000 0.000000 0.627600
2 ( C3)- 3 ( C4)- 4 ( C5)- 5 ( C6)- 3.000000 0.000000 0.753120
2 ( C3)- 3 ( C4)- 4 ( C5)- 5 ( C6)- 2.000000 180.000000 1.046000
2 ( C3)- 3 ( C4)- 4 ( C5)- 5 ( C6)- 1.000000 180.000000 0.836800
2 ( C3)- 3 ( C4)- 4 ( C5)- 14 ( H9)- 3.000000 0.000000 0.669440
2 ( C3)- 3 ( C4)- 4 ( C5)- 15 (H10)- 3.000000 0.000000 0.669440
5 ( C6)- 4 ( C5)- 3 ( C4)- 12 ( H7)- 3.000000 0.000000 0.669440
12 ( H7)- 3 ( C4)- 4 ( C5)- 14 ( H9)- 3.000000 0.000000 0.627600
12 ( H7)- 3 ( C4)- 4 ( C5)- 15 (H10)- 3.000000 0.000000 0.627600
5 ( C6)- 4 ( C5)- 3 ( C4)- 13 ( H8)- 3.000000 0.000000 0.669440
13 ( H8)- 3 ( C4)- 4 ( C5)- 14 ( H9)- 3.000000 0.000000 0.627600
13 ( H8)- 3 ( C4)- 4 ( C5)- 15 (H10)- 3.000000 0.000000 0.627600
0 ( C1)- 5 ( C6)- 4 ( C5)- 3 ( C4)- 3.000000 0.000000 0.753120
0 ( C1)- 5 ( C6)- 4 ( C5)- 3 ( C4)- 2.000000 180.000000 1.046000
0 ( C1)- 5 ( C6)- 4 ( C5)- 3 ( C4)- 1.000000 180.000000 0.836800
3 ( C4)- 4 ( C5)- 5 ( C6)- 16 (H11)- 3.000000 0.000000 0.669440
3 ( C4)- 4 ( C5)- 5 ( C6)- 17 (H12)- 3.000000 0.000000 0.669440
0 ( C1)- 5 ( C6)- 4 ( C5)- 14 ( H9)- 3.000000 0.000000 0.669440
14 ( H9)- 4 ( C5)- 5 ( C6)- 16 (H11)- 3.000000 0.000000 0.627600
14 ( H9)- 4 ( C5)- 5 ( C6)- 17 (H12)- 3.000000 0.000000 0.627600
0 ( C1)- 5 ( C6)- 4 ( C5)- 15 (H10)- 3.000000 0.000000 0.669440
15 (H10)- 4 ( C5)- 5 ( C6)- 16 (H11)- 3.000000 0.000000 0.627600
15 (H10)- 4 ( C5)- 5 ( C6)- 17 (H12)- 3.000000 0.000000 0.627600
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5)- 3.000000 0.000000 0.753120
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5)- 2.000000 180.000000 1.046000
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5)- 1.000000 180.000000 0.836800
19 ( C2)- 18 ( C1)- 23 ( C6)- 34 (H11)- 3.000000 0.000000 0.669440
19 ( C2)- 18 ( C1)- 23 ( C6)- 35 (H12)- 3.000000 0.000000 0.669440
22 ( C5)- 23 ( C6)- 18 ( C1)- 24 ( H1)- 3.000000 0.000000 0.669440
24 ( H1)- 18 ( C1)- 23 ( C6)- 34 (H11)- 3.000000 0.000000 0.627600
24 ( H1)- 18 ( C1)- 23 ( C6)- 35 (H12)- 3.000000 0.000000 0.627600
22 ( C5)- 23 ( C6)- 18 ( C1)- 25 ( H2)- 3.000000 0.000000 0.669440
25 ( H2)- 18 ( C1)- 23 ( C6)- 34 (H11)- 3.000000 0.000000 0.627600
25 ( H2)- 18 ( C1)- 23 ( C6)- 35 (H12)- 3.000000 0.000000 0.627600
20 ( C3)- 19 ( C2)- 18 ( C1)- 23 ( C6)- 3.000000 0.000000 0.753120
20 ( C3)- 19 ( C2)- 18 ( C1)- 23 ( C6)- 2.000000 180.000000 1.046000
20 ( C3)- 19 ( C2)- 18 ( C1)- 23 ( C6)- 1.000000 180.000000 0.836800
23 ( C6)- 18 ( C1)- 19 ( C2)- 26 ( H3)- 3.000000 0.000000 0.669440
23 ( C6)- 18 ( C1)- 19 ( C2)- 27 ( H4)- 3.000000 0.000000 0.669440
20 ( C3)- 19 ( C2)- 18 ( C1)- 24 ( H1)- 3.000000 0.000000 0.669440
24 ( H1)- 18 ( C1)- 19 ( C2)- 26 ( H3)- 3.000000 0.000000 0.627600
24 ( H1)- 18 ( C1)- 19 ( C2)- 27 ( H4)- 3.000000 0.000000 0.627600
20 ( C3)- 19 ( C2)- 18 ( C1)- 25 ( H2)- 3.000000 0.000000 0.669440
25 ( H2)- 18 ( C1)- 19 ( C2)- 26 ( H3)- 3.000000 0.000000 0.627600
25 ( H2)- 18 ( C1)- 19 ( C2)- 27 ( H4)- 3.000000 0.000000 0.627600
18 ( C1)- 19 ( C2)- 20 ( C3)- 21 ( C4)- 3.000000 0.000000 0.753120
18 ( C1)- 19 ( C2)- 20 ( C3)- 21 ( C4)- 2.000000 180.000000 1.046000
18 ( C1)- 19 ( C2)- 20 ( C3)- 21 ( C4)- 1.000000 180.000000 0.836800
18 ( C1)- 19 ( C2)- 20 ( C3)- 28 ( H5)- 3.000000 0.000000 0.669440
18 ( C1)- 19 ( C2)- 20 ( C3)- 29 ( H6)- 3.000000 0.000000 0.669440
21 ( C4)- 20 ( C3)- 19 ( C2)- 26 ( H3)- 3.000000 0.000000 0.669440
26 ( H3)- 19 ( C2)- 20 ( C3)- 28 ( H5)- 3.000000 0.000000 0.627600
26 ( H3)- 19 ( C2)- 20 ( C3)- 29 ( H6)- 3.000000 0.000000 0.627600
21 ( C4)- 20 ( C3)- 19 ( C2)- 27 ( H4)- 3.000000 0.000000 0.669440
27 ( H4)- 19 ( C2)- 20 ( C3)- 28 ( H5)- 3.000000 0.000000 0.627600
27 ( H4)- 19 ( C2)- 20 ( C3)- 29 ( H6)- 3.000000 0.000000 0.627600
19 ( C2)- 20 ( C3)- 21 ( C4)- 22 ( C5)- 3.000000 0.000000 0.753120
19 ( C2)- 20 ( C3)- 21 ( C4)- 22 ( C5)- 2.000000 180.000000 1.046000
19 ( C2)- 20 ( C3)- 21 ( C4)- 22 ( C5)- 1.000000 180.000000 0.836800
19 ( C2)- 20 ( C3)- 21 ( C4)- 30 ( H7)- 3.000000 0.000000 0.669440
19 ( C2)- 20 ( C3)- 21 ( C4)- 31 ( H8)- 3.000000 0.000000 0.669440
22 ( C5)- 21 ( C4)- 20 ( C3)- 28 ( H5)- 3.000000 0.000000 0.669440
28 ( H5)- 20 ( C3)- 21 ( C4)- 30 ( H7)- 3.000000 0.000000 0.627600
28 ( H5)- 20 ( C3)- 21 ( C4)- 31 ( H8)- 3.000000 0.000000 0.627600
22 ( C5)- 21 ( C4)- 20 ( C3)- 29 ( H6)- 3.000000 0.000000 0.669440
29 ( H6)- 20 ( C3)- 21 ( C4)- 30 ( H7)- 3.000000 0.000000 0.627600
29 ( H6)- 20 ( C3)- 21 ( C4)- 31 ( H8)- 3.000000 0.000000 0.627600
20 ( C3)- 21 ( C4)- 22 ( C5)- 23 ( C6)- 3.000000 0.000000 0.753120
20 ( C3)- 21 ( C4)- 22 ( C5)- 23 ( C6)- 2.000000 180.000000 1.046000
20 ( C3)- 21 ( C4)- 22 ( C5)- 23 ( C6)- 1.000000 180.000000 0.836800
20 ( C3)- 21 ( C4)- 22 ( C5)- 32 ( H9)- 3.000000 0.000000 0.669440
20 ( C3)- 21 ( C4)- 22 ( C5)- 33 (H10)- 3.000000 0.000000 0.669440
23 ( C6)- 22 ( C5)- 21 ( C4)- 30 ( H7)- 3.000000 0.000000 0.669440
30 ( H7)- 21 ( C4)- 22 ( C5)- 32 ( H9)- 3.000000 0.000000 0.627600
30 ( H7)- 21 ( C4)- 22 ( C5)- 33 (H10)- 3.000000 0.000000 0.627600
23 ( C6)- 22 ( C5)- 21 ( C4)- 31 ( H8)- 3.000000 0.000000 0.669440
31 ( H8)- 21 ( C4)- 22 ( C5)- 32 ( H9)- 3.000000 0.000000 0.627600
31 ( H8)- 21 ( C4)- 22 ( C5)- 33 (H10)- 3.000000 0.000000 0.627600
18 ( C1)- 23 ( C6)- 22 ( C5)- 21 ( C4)- 3.000000 0.000000 0.753120
18 ( C1)- 23 ( C6)- 22 ( C5)- 21 ( C4)- 2.000000 180.000000 1.046000
18 ( C1)- 23 ( C6)- 22 ( C5)- 21 ( C4)- 1.000000 180.000000 0.836800
21 ( C4)- 22 ( C5)- 23 ( C6)- 34 (H11)- 3.000000 0.000000 0.669440
21 ( C4)- 22 ( C5)- 23 ( C6)- 35 (H12)- 3.000000 0.000000 0.669440
18 ( C1)- 23 ( C6)- 22 ( C5)- 32 ( H9)- 3.000000 0.000000 0.669440
32 ( H9)- 22 ( C5)- 23 ( C6)- 34 (H11)- 3.000000 0.000000 0.627600
32 ( H9)- 22 ( C5)- 23 ( C6)- 35 (H12)- 3.000000 0.000000 0.627600
18 ( C1)- 23 ( C6)- 22 ( C5)- 33 (H10)- 3.000000 0.000000 0.669440
33 (H10)- 22 ( C5)- 23 ( C6)- 34 (H11)- 3.000000 0.000000 0.627600
33 (H10)- 22 ( C5)- 23 ( C6)- 35 (H12)- 3.000000 0.000000 0.627600
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5)- 3.000000 0.000000 0.753120
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5)- 2.000000 180.000000 1.046000
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5)- 1.000000 180.000000 0.836800
37 ( C2)- 36 ( C1)- 41 ( C6)- 52 (H11)- 3.000000 0.000000 0.669440
37 ( C2)- 36 ( C1)- 41 ( C6)- 53 (H12)- 3.000000 0.000000 0.669440
40 ( C5)- 41 ( C6)- 36 ( C1)- 42 ( H1)- 3.000000 0.000000 0.669440
42 ( H1)- 36 ( C1)- 41 ( C6)- 52 (H11)- 3.000000 0.000000 0.627600
42 ( H1)- 36 ( C1)- 41 ( C6)- 53 (H12)- 3.000000 0.000000 0.627600
40 ( C5)- 41 ( C6)- 36 ( C1)- 43 ( H2)- 3.000000 0.000000 0.669440
43 ( H2)- 36 ( C1)- 41 ( C6)- 52 (H11)- 3.000000 0.000000 0.627600
43 ( H2)- 36 ( C1)- 41 ( C6)- 53 (H12)- 3.000000 0.000000 0.627600
38 ( C3)- 37 ( C2)- 36 ( C1)- 41 ( C6)- 3.000000 0.000000 0.753120
38 ( C3)- 37 ( C2)- 36 ( C1)- 41 ( C6)- 2.000000 180.000000 1.046000
38 ( C3)- 37 ( C2)- 36 ( C1)- 41 ( C6)- 1.000000 180.000000 0.836800
41 ( C6)- 36 ( C1)- 37 ( C2)- 44 ( H3)- 3.000000 0.000000 0.669440
41 ( C6)- 36 ( C1)- 37 ( C2)- 45 ( H4)- 3.000000 0.000000 0.669440
38 ( C3)- 37 ( C2)- 36 ( C1)- 42 ( H1)- 3.000000 0.000000 0.669440
42 ( H1)- 36 ( C1)- 37 ( C2)- 44 ( H3)- 3.000000 0.000000 0.627600
42 ( H1)- 36 ( C1)- 37 ( C2)- 45 ( H4)- 3.000000 0.000000 0.627600
38 ( C3)- 37 ( C2)- 36 ( C1)- 43 ( H2)- 3.000000 0.000000 0.669440
43 ( H2)- 36 ( C1)- 37 ( C2)- 44 ( H3)- 3.000000 0.000000 0.627600
43 ( H2)- 36 ( C1)- 37 ( C2)- 45 ( H4)- 3.000000 0.000000 0.627600
36 ( C1)- 37 ( C2)- 38 ( C3)- 39 ( C4)- 3.000000 0.000000 0.753120
36 ( C1)- 37 ( C2)- 38 ( C3)- 39 ( C4)- 2.000000 180.000000 1.046000
36 ( C1)- 37 ( C2)- 38 ( C3)- 39 ( C4)- 1.000000 180.000000 0.836800
36 ( C1)- 37 ( C2)- 38 ( C3)- 46 ( H5)- 3.000000 0.000000 0.669440
36 ( C1)- 37 ( C2)- 38 ( C3)- 47 ( H6)- 3.000000 0.000000 0.669440
39 ( C4)- 38 ( C3)- 37 ( C2)- 44 ( H3)- 3.000000 0.000000 0.669440
44 ( H3)- 37 ( C2)- 38 ( C3)- 46 ( H5)- 3.000000 0.000000 0.627600
44 ( H3)- 37 ( C2)- 38 ( C3)- 47 ( H6)- 3.000000 0.000000 0.627600
39 ( C4)- 38 ( C3)- 37 ( C2)- 45 ( H4)- 3.000000 0.000000 0.669440
45 ( H4)- 37 ( C2)- 38 ( C3)- 46 ( H5)- 3.000000 0.000000 0.627600
45 ( H4)- 37 ( C2)- 38 ( C3)- 47 ( H6)- 3.000000 0.000000 0.627600
37 ( C2)- 38 ( C3)- 39 ( C4)- 40 ( C5)- 3.000000 0.000000 0.753120
37 ( C2)- 38 ( C3)- 39 ( C4)- 40 ( C5)- 2.000000 180.000000 1.046000
37 ( C2)- 38 ( C3)- 39 ( C4)- 40 ( C5)- 1.000000 180.000000 0.836800
37 ( C2)- 38 ( C3)- 39 ( C4)- 48 ( H7)- 3.000000 0.000000 0.669440
37 ( C2)- 38 ( C3)- 39 ( C4)- 49 ( H8)- 3.000000 0.000000 0.669440
40 ( C5)- 39 ( C4)- 38 ( C3)- 46 ( H5)- 3.000000 0.000000 0.669440
46 ( H5)- 38 ( C3)- 39 ( C4)- 48 ( H7)- 3.000000 0.000000 0.627600
46 ( H5)- 38 ( C3)- 39 ( C4)- 49 ( H8)- 3.000000 0.000000 0.627600
40 ( C5)- 39 ( C4)- 38 ( C3)- 47 ( H6)- 3.000000 0.000000 0.669440
47 ( H6)- 38 ( C3)- 39 ( C4)- 48 ( H7)- 3.000000 0.000000 0.627600
47 ( H6)- 38 ( C3)- 39 ( C4)- 49 ( H8)- 3.000000 0.000000 0.627600
38 ( C3)- 39 ( C4)- 40 ( C5)- 41 ( C6)- 3.000000 0.000000 0.753120
38 ( C3)- 39 ( C4)- 40 ( C5)- 41 ( C6)- 2.000000 180.000000 1.046000
38 ( C3)- 39 ( C4)- 40 ( C5)- 41 ( C6)- 1.000000 180.000000 0.836800
38 ( C3)- 39 ( C4)- 40 ( C5)- 50 ( H9)- 3.000000 0.000000 0.669440
38 ( C3)- 39 ( C4)- 40 ( C5)- 51 (H10)- 3.000000 0.000000 0.669440
41 ( C6)- 40 ( C5)- 39 ( C4)- 48 ( H7)- 3.000000 0.000000 0.669440
48 ( H7)- 39 ( C4)- 40 ( C5)- 50 ( H9)- 3.000000 0.000000 0.627600
48 ( H7)- 39 ( C4)- 40 ( C5)- 51 (H10)- 3.000000 0.000000 0.627600
41 ( C6)- 40 ( C5)- 39 ( C4)- 49 ( H8)- 3.000000 0.000000 0.669440
49 ( H8)- 39 ( C4)- 40 ( C5)- 50 ( H9)- 3.000000 0.000000 0.627600
49 ( H8)- 39 ( C4)- 40 ( C5)- 51 (H10)- 3.000000 0.000000 0.627600
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1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1929 ( H1)- 3.000000 0.000000 0.000000
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1929 ( H1)- 1.000000 0.000000 1.046000
1929 ( H1)- 1926 ( C1)- 1927 ( C2)- 1932 ( H4)- 3.000000 0.000000 0.627600
1929 ( H1)- 1926 ( C1)- 1927 ( C2)- 1933 ( H5)- 3.000000 0.000000 0.627600
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1930 ( H2)- 3.000000 0.000000 0.000000
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1930 ( H2)- 1.000000 0.000000 1.046000
1930 ( H2)- 1926 ( C1)- 1927 ( C2)- 1932 ( H4)- 3.000000 0.000000 0.627600
1930 ( H2)- 1926 ( C1)- 1927 ( C2)- 1933 ( H5)- 3.000000 0.000000 0.627600
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1931 ( H3)- 3.000000 0.000000 0.000000
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1931 ( H3)- 1.000000 0.000000 1.046000
1931 ( H3)- 1926 ( C1)- 1927 ( C2)- 1932 ( H4)- 3.000000 0.000000 0.627600
1931 ( H3)- 1926 ( C1)- 1927 ( C2)- 1933 ( H5)- 3.000000 0.000000 0.627600
1926 ( C1)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6)- 3.000000 0.000000 0.669440
1926 ( C1)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6)- 1.000000 0.000000 1.046000
1932 ( H4)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6)- 3.000000 0.000000 0.697330
1933 ( H5)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6)- 3.000000 0.000000 0.697330
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1938 ( H1)- 3.000000 0.000000 0.000000
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1938 ( H1)- 1.000000 0.000000 1.046000
1938 ( H1)- 1935 ( C1)- 1936 ( C2)- 1941 ( H4)- 3.000000 0.000000 0.627600
1938 ( H1)- 1935 ( C1)- 1936 ( C2)- 1942 ( H5)- 3.000000 0.000000 0.627600
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1939 ( H2)- 3.000000 0.000000 0.000000
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1939 ( H2)- 1.000000 0.000000 1.046000
1939 ( H2)- 1935 ( C1)- 1936 ( C2)- 1941 ( H4)- 3.000000 0.000000 0.627600
1939 ( H2)- 1935 ( C1)- 1936 ( C2)- 1942 ( H5)- 3.000000 0.000000 0.627600
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1940 ( H3)- 3.000000 0.000000 0.000000
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1940 ( H3)- 1.000000 0.000000 1.046000
1940 ( H3)- 1935 ( C1)- 1936 ( C2)- 1941 ( H4)- 3.000000 0.000000 0.627600
1940 ( H3)- 1935 ( C1)- 1936 ( C2)- 1942 ( H5)- 3.000000 0.000000 0.627600
1935 ( C1)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6)- 3.000000 0.000000 0.669440
1935 ( C1)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6)- 1.000000 0.000000 1.046000
1941 ( H4)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6)- 3.000000 0.000000 0.697330
1942 ( H5)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6)- 3.000000 0.000000 0.697330
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1947 ( H1)- 3.000000 0.000000 0.000000
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1947 ( H1)- 1.000000 0.000000 1.046000
1947 ( H1)- 1944 ( C1)- 1945 ( C2)- 1950 ( H4)- 3.000000 0.000000 0.627600
1947 ( H1)- 1944 ( C1)- 1945 ( C2)- 1951 ( H5)- 3.000000 0.000000 0.627600
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1948 ( H2)- 3.000000 0.000000 0.000000
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1948 ( H2)- 1.000000 0.000000 1.046000
1948 ( H2)- 1944 ( C1)- 1945 ( C2)- 1950 ( H4)- 3.000000 0.000000 0.627600
1948 ( H2)- 1944 ( C1)- 1945 ( C2)- 1951 ( H5)- 3.000000 0.000000 0.627600
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1949 ( H3)- 3.000000 0.000000 0.000000
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1949 ( H3)- 1.000000 0.000000 1.046000
1949 ( H3)- 1944 ( C1)- 1945 ( C2)- 1950 ( H4)- 3.000000 0.000000 0.627600
1949 ( H3)- 1944 ( C1)- 1945 ( C2)- 1951 ( H5)- 3.000000 0.000000 0.627600
1944 ( C1)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 3.000000 0.000000 0.669440
1944 ( C1)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 1.000000 0.000000 1.046000
1950 ( H4)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 3.000000 0.000000 0.697330
1951 ( H5)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 3.000000 0.000000 0.697330
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1956 ( H1)- 3.000000 0.000000 0.000000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1956 ( H1)- 1.000000 0.000000 1.046000
1956 ( H1)- 1953 ( C1)- 1954 ( C2)- 1959 ( H4)- 3.000000 0.000000 0.627600
1956 ( H1)- 1953 ( C1)- 1954 ( C2)- 1960 ( H5)- 3.000000 0.000000 0.627600
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1957 ( H2)- 3.000000 0.000000 0.000000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1957 ( H2)- 1.000000 0.000000 1.046000
1957 ( H2)- 1953 ( C1)- 1954 ( C2)- 1959 ( H4)- 3.000000 0.000000 0.627600
1957 ( H2)- 1953 ( C1)- 1954 ( C2)- 1960 ( H5)- 3.000000 0.000000 0.627600
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1958 ( H3)- 3.000000 0.000000 0.000000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1958 ( H3)- 1.000000 0.000000 1.046000
1958 ( H3)- 1953 ( C1)- 1954 ( C2)- 1959 ( H4)- 3.000000 0.000000 0.627600
1958 ( H3)- 1953 ( C1)- 1954 ( C2)- 1960 ( H5)- 3.000000 0.000000 0.627600
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 3.000000 0.000000 0.669440
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 1.000000 0.000000 1.046000
1959 ( H4)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 3.000000 0.000000 0.697330
1960 ( H5)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 3.000000 0.000000 0.697330
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1965 ( H1)- 3.000000 0.000000 0.000000
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1965 ( H1)- 1.000000 0.000000 1.046000
1965 ( H1)- 1962 ( C1)- 1963 ( C2)- 1968 ( H4)- 3.000000 0.000000 0.627600
1965 ( H1)- 1962 ( C1)- 1963 ( C2)- 1969 ( H5)- 3.000000 0.000000 0.627600
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1966 ( H2)- 3.000000 0.000000 0.000000
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1966 ( H2)- 1.000000 0.000000 1.046000
1966 ( H2)- 1962 ( C1)- 1963 ( C2)- 1968 ( H4)- 3.000000 0.000000 0.627600
1966 ( H2)- 1962 ( C1)- 1963 ( C2)- 1969 ( H5)- 3.000000 0.000000 0.627600
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1967 ( H3)- 3.000000 0.000000 0.000000
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1967 ( H3)- 1.000000 0.000000 1.046000
1967 ( H3)- 1962 ( C1)- 1963 ( C2)- 1968 ( H4)- 3.000000 0.000000 0.627600
1967 ( H3)- 1962 ( C1)- 1963 ( C2)- 1969 ( H5)- 3.000000 0.000000 0.627600
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 3.000000 0.000000 0.669440
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 1.000000 0.000000 1.046000
1968 ( H4)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 3.000000 0.000000 0.697330
1969 ( H5)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 3.000000 0.000000 0.697330
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1974 ( H1)- 3.000000 0.000000 0.000000
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1974 ( H1)- 1.000000 0.000000 1.046000
1974 ( H1)- 1971 ( C1)- 1972 ( C2)- 1977 ( H4)- 3.000000 0.000000 0.627600
1974 ( H1)- 1971 ( C1)- 1972 ( C2)- 1978 ( H5)- 3.000000 0.000000 0.627600
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1975 ( H2)- 3.000000 0.000000 0.000000
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1975 ( H2)- 1.000000 0.000000 1.046000
1975 ( H2)- 1971 ( C1)- 1972 ( C2)- 1977 ( H4)- 3.000000 0.000000 0.627600
1975 ( H2)- 1971 ( C1)- 1972 ( C2)- 1978 ( H5)- 3.000000 0.000000 0.627600
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1976 ( H3)- 3.000000 0.000000 0.000000
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1976 ( H3)- 1.000000 0.000000 1.046000
1976 ( H3)- 1971 ( C1)- 1972 ( C2)- 1977 ( H4)- 3.000000 0.000000 0.627600
1976 ( H3)- 1971 ( C1)- 1972 ( C2)- 1978 ( H5)- 3.000000 0.000000 0.627600
1971 ( C1)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 3.000000 0.000000 0.669440
1971 ( C1)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 1.000000 0.000000 1.046000
1977 ( H4)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 3.000000 0.000000 0.697330
1978 ( H5)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 3.000000 0.000000 0.697330
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1983 ( H1)- 3.000000 0.000000 0.000000
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1983 ( H1)- 1.000000 0.000000 1.046000
1983 ( H1)- 1980 ( C1)- 1981 ( C2)- 1986 ( H4)- 3.000000 0.000000 0.627600
1983 ( H1)- 1980 ( C1)- 1981 ( C2)- 1987 ( H5)- 3.000000 0.000000 0.627600
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1984 ( H2)- 3.000000 0.000000 0.000000
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1984 ( H2)- 1.000000 0.000000 1.046000
1984 ( H2)- 1980 ( C1)- 1981 ( C2)- 1986 ( H4)- 3.000000 0.000000 0.627600
1984 ( H2)- 1980 ( C1)- 1981 ( C2)- 1987 ( H5)- 3.000000 0.000000 0.627600
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1985 ( H3)- 3.000000 0.000000 0.000000
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1985 ( H3)- 1.000000 0.000000 1.046000
1985 ( H3)- 1980 ( C1)- 1981 ( C2)- 1986 ( H4)- 3.000000 0.000000 0.627600
1985 ( H3)- 1980 ( C1)- 1981 ( C2)- 1987 ( H5)- 3.000000 0.000000 0.627600
1980 ( C1)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 3.000000 0.000000 0.669440
1980 ( C1)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 1.000000 0.000000 1.046000
1986 ( H4)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 3.000000 0.000000 0.697330
1987 ( H5)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 3.000000 0.000000 0.697330
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1992 ( H1)- 3.000000 0.000000 0.000000
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1992 ( H1)- 1.000000 0.000000 1.046000
1992 ( H1)- 1989 ( C1)- 1990 ( C2)- 1995 ( H4)- 3.000000 0.000000 0.627600
1992 ( H1)- 1989 ( C1)- 1990 ( C2)- 1996 ( H5)- 3.000000 0.000000 0.627600
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1993 ( H2)- 3.000000 0.000000 0.000000
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1993 ( H2)- 1.000000 0.000000 1.046000
1993 ( H2)- 1989 ( C1)- 1990 ( C2)- 1995 ( H4)- 3.000000 0.000000 0.627600
1993 ( H2)- 1989 ( C1)- 1990 ( C2)- 1996 ( H5)- 3.000000 0.000000 0.627600
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1994 ( H3)- 3.000000 0.000000 0.000000
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1994 ( H3)- 1.000000 0.000000 1.046000
1994 ( H3)- 1989 ( C1)- 1990 ( C2)- 1995 ( H4)- 3.000000 0.000000 0.627600
1994 ( H3)- 1989 ( C1)- 1990 ( C2)- 1996 ( H5)- 3.000000 0.000000 0.627600
1989 ( C1)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6)- 3.000000 0.000000 0.669440
1989 ( C1)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6)- 1.000000 0.000000 1.046000
1995 ( H4)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6)- 3.000000 0.000000 0.697330
1996 ( H5)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6)- 3.000000 0.000000 0.697330
2000 ( O1)- 1999 ( C2)- 1998 ( C1)- 2001 ( H1)- 3.000000 0.000000 0.000000
2000 ( O1)- 1999 ( C2)- 1998 ( C1)- 2001 ( H1)- 1.000000 0.000000 1.046000
2001 ( H1)- 1998 ( C1)- 1999 ( C2)- 2004 ( H4)- 3.000000 0.000000 0.627600
2001 ( H1)- 1998 ( C1)- 1999 ( C2)- 2005 ( H5)- 3.000000 0.000000 0.627600
2000 ( O1)- 1999 ( C2)- 1998 ( C1)- 2002 ( H2)- 3.000000 0.000000 0.000000
2000 ( O1)- 1999 ( C2)- 1998 ( C1)- 2002 ( H2)- 1.000000 0.000000 1.046000
2002 ( H2)- 1998 ( C1)- 1999 ( C2)- 2004 ( H4)- 3.000000 0.000000 0.627600
2002 ( H2)- 1998 ( C1)- 1999 ( C2)- 2005 ( H5)- 3.000000 0.000000 0.627600
2000 ( O1)- 1999 ( C2)- 1998 ( C1)- 2003 ( H3)- 3.000000 0.000000 0.000000
2000 ( O1)- 1999 ( C2)- 1998 ( C1)- 2003 ( H3)- 1.000000 0.000000 1.046000
2003 ( H3)- 1998 ( C1)- 1999 ( C2)- 2004 ( H4)- 3.000000 0.000000 0.627600
2003 ( H3)- 1998 ( C1)- 1999 ( C2)- 2005 ( H5)- 3.000000 0.000000 0.627600
1998 ( C1)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6)- 3.000000 0.000000 0.669440
1998 ( C1)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6)- 1.000000 0.000000 1.046000
2004 ( H4)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6)- 3.000000 0.000000 0.697330
2005 ( H5)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6)- 3.000000 0.000000 0.697330
2009 ( O1)- 2008 ( C2)- 2007 ( C1)- 2010 ( H1)- 3.000000 0.000000 0.000000
2009 ( O1)- 2008 ( C2)- 2007 ( C1)- 2010 ( H1)- 1.000000 0.000000 1.046000
2010 ( H1)- 2007 ( C1)- 2008 ( C2)- 2013 ( H4)- 3.000000 0.000000 0.627600
2010 ( H1)- 2007 ( C1)- 2008 ( C2)- 2014 ( H5)- 3.000000 0.000000 0.627600
2009 ( O1)- 2008 ( C2)- 2007 ( C1)- 2011 ( H2)- 3.000000 0.000000 0.000000
2009 ( O1)- 2008 ( C2)- 2007 ( C1)- 2011 ( H2)- 1.000000 0.000000 1.046000
2011 ( H2)- 2007 ( C1)- 2008 ( C2)- 2013 ( H4)- 3.000000 0.000000 0.627600
2011 ( H2)- 2007 ( C1)- 2008 ( C2)- 2014 ( H5)- 3.000000 0.000000 0.627600
2009 ( O1)- 2008 ( C2)- 2007 ( C1)- 2012 ( H3)- 3.000000 0.000000 0.000000
2009 ( O1)- 2008 ( C2)- 2007 ( C1)- 2012 ( H3)- 1.000000 0.000000 1.046000
2012 ( H3)- 2007 ( C1)- 2008 ( C2)- 2013 ( H4)- 3.000000 0.000000 0.627600
2012 ( H3)- 2007 ( C1)- 2008 ( C2)- 2014 ( H5)- 3.000000 0.000000 0.627600
2007 ( C1)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6)- 3.000000 0.000000 0.669440
2007 ( C1)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6)- 1.000000 0.000000 1.046000
2013 ( H4)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6)- 3.000000 0.000000 0.697330
2014 ( H5)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6)- 3.000000 0.000000 0.697330
2018 ( O1)- 2017 ( C2)- 2016 ( C1)- 2019 ( H1)- 3.000000 0.000000 0.000000
2018 ( O1)- 2017 ( C2)- 2016 ( C1)- 2019 ( H1)- 1.000000 0.000000 1.046000
2019 ( H1)- 2016 ( C1)- 2017 ( C2)- 2022 ( H4)- 3.000000 0.000000 0.627600
2019 ( H1)- 2016 ( C1)- 2017 ( C2)- 2023 ( H5)- 3.000000 0.000000 0.627600
2018 ( O1)- 2017 ( C2)- 2016 ( C1)- 2020 ( H2)- 3.000000 0.000000 0.000000
2018 ( O1)- 2017 ( C2)- 2016 ( C1)- 2020 ( H2)- 1.000000 0.000000 1.046000
2020 ( H2)- 2016 ( C1)- 2017 ( C2)- 2022 ( H4)- 3.000000 0.000000 0.627600
2020 ( H2)- 2016 ( C1)- 2017 ( C2)- 2023 ( H5)- 3.000000 0.000000 0.627600
2018 ( O1)- 2017 ( C2)- 2016 ( C1)- 2021 ( H3)- 3.000000 0.000000 0.000000
2018 ( O1)- 2017 ( C2)- 2016 ( C1)- 2021 ( H3)- 1.000000 0.000000 1.046000
2021 ( H3)- 2016 ( C1)- 2017 ( C2)- 2022 ( H4)- 3.000000 0.000000 0.627600
2021 ( H3)- 2016 ( C1)- 2017 ( C2)- 2023 ( H5)- 3.000000 0.000000 0.627600
2016 ( C1)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6)- 3.000000 0.000000 0.669440
2016 ( C1)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6)- 1.000000 0.000000 1.046000
2022 ( H4)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6)- 3.000000 0.000000 0.697330
2023 ( H5)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6)- 3.000000 0.000000 0.697330
2027 ( O1)- 2026 ( C2)- 2025 ( C1)- 2028 ( H1)- 3.000000 0.000000 0.000000
2027 ( O1)- 2026 ( C2)- 2025 ( C1)- 2028 ( H1)- 1.000000 0.000000 1.046000
2028 ( H1)- 2025 ( C1)- 2026 ( C2)- 2031 ( H4)- 3.000000 0.000000 0.627600
2028 ( H1)- 2025 ( C1)- 2026 ( C2)- 2032 ( H5)- 3.000000 0.000000 0.627600
2027 ( O1)- 2026 ( C2)- 2025 ( C1)- 2029 ( H2)- 3.000000 0.000000 0.000000
2027 ( O1)- 2026 ( C2)- 2025 ( C1)- 2029 ( H2)- 1.000000 0.000000 1.046000
2029 ( H2)- 2025 ( C1)- 2026 ( C2)- 2031 ( H4)- 3.000000 0.000000 0.627600
2029 ( H2)- 2025 ( C1)- 2026 ( C2)- 2032 ( H5)- 3.000000 0.000000 0.627600
2027 ( O1)- 2026 ( C2)- 2025 ( C1)- 2030 ( H3)- 3.000000 0.000000 0.000000
2027 ( O1)- 2026 ( C2)- 2025 ( C1)- 2030 ( H3)- 1.000000 0.000000 1.046000
2030 ( H3)- 2025 ( C1)- 2026 ( C2)- 2031 ( H4)- 3.000000 0.000000 0.627600
2030 ( H3)- 2025 ( C1)- 2026 ( C2)- 2032 ( H5)- 3.000000 0.000000 0.627600
2025 ( C1)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6)- 3.000000 0.000000 0.669440
2025 ( C1)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6)- 1.000000 0.000000 1.046000
2031 ( H4)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6)- 3.000000 0.000000 0.697330
2032 ( H5)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6)- 3.000000 0.000000 0.697330
2036 ( O1)- 2035 ( C2)- 2034 ( C1)- 2037 ( H1)- 3.000000 0.000000 0.000000
2036 ( O1)- 2035 ( C2)- 2034 ( C1)- 2037 ( H1)- 1.000000 0.000000 1.046000
2037 ( H1)- 2034 ( C1)- 2035 ( C2)- 2040 ( H4)- 3.000000 0.000000 0.627600
2037 ( H1)- 2034 ( C1)- 2035 ( C2)- 2041 ( H5)- 3.000000 0.000000 0.627600
2036 ( O1)- 2035 ( C2)- 2034 ( C1)- 2038 ( H2)- 3.000000 0.000000 0.000000
2036 ( O1)- 2035 ( C2)- 2034 ( C1)- 2038 ( H2)- 1.000000 0.000000 1.046000
2038 ( H2)- 2034 ( C1)- 2035 ( C2)- 2040 ( H4)- 3.000000 0.000000 0.627600
2038 ( H2)- 2034 ( C1)- 2035 ( C2)- 2041 ( H5)- 3.000000 0.000000 0.627600
2036 ( O1)- 2035 ( C2)- 2034 ( C1)- 2039 ( H3)- 3.000000 0.000000 0.000000
2036 ( O1)- 2035 ( C2)- 2034 ( C1)- 2039 ( H3)- 1.000000 0.000000 1.046000
2039 ( H3)- 2034 ( C1)- 2035 ( C2)- 2040 ( H4)- 3.000000 0.000000 0.627600
2039 ( H3)- 2034 ( C1)- 2035 ( C2)- 2041 ( H5)- 3.000000 0.000000 0.627600
2034 ( C1)- 2035 ( C2)- 2036 ( O1)- 2042 ( H6)- 3.000000 0.000000 0.669440
2034 ( C1)- 2035 ( C2)- 2036 ( O1)- 2042 ( H6)- 1.000000 0.000000 1.046000
2040 ( H4)- 2035 ( C2)- 2036 ( O1)- 2042 ( H6)- 3.000000 0.000000 0.697330
2041 ( H5)- 2035 ( C2)- 2036 ( O1)- 2042 ( H6)- 3.000000 0.000000 0.697330
2045 ( O1)- 2044 ( C2)- 2043 ( C1)- 2046 ( H1)- 3.000000 0.000000 0.000000
2045 ( O1)- 2044 ( C2)- 2043 ( C1)- 2046 ( H1)- 1.000000 0.000000 1.046000
2046 ( H1)- 2043 ( C1)- 2044 ( C2)- 2049 ( H4)- 3.000000 0.000000 0.627600
2046 ( H1)- 2043 ( C1)- 2044 ( C2)- 2050 ( H5)- 3.000000 0.000000 0.627600
2045 ( O1)- 2044 ( C2)- 2043 ( C1)- 2047 ( H2)- 3.000000 0.000000 0.000000
2045 ( O1)- 2044 ( C2)- 2043 ( C1)- 2047 ( H2)- 1.000000 0.000000 1.046000
2047 ( H2)- 2043 ( C1)- 2044 ( C2)- 2049 ( H4)- 3.000000 0.000000 0.627600
2047 ( H2)- 2043 ( C1)- 2044 ( C2)- 2050 ( H5)- 3.000000 0.000000 0.627600
2045 ( O1)- 2044 ( C2)- 2043 ( C1)- 2048 ( H3)- 3.000000 0.000000 0.000000
2045 ( O1)- 2044 ( C2)- 2043 ( C1)- 2048 ( H3)- 1.000000 0.000000 1.046000
2048 ( H3)- 2043 ( C1)- 2044 ( C2)- 2049 ( H4)- 3.000000 0.000000 0.627600
2048 ( H3)- 2043 ( C1)- 2044 ( C2)- 2050 ( H5)- 3.000000 0.000000 0.627600
2043 ( C1)- 2044 ( C2)- 2045 ( O1)- 2051 ( H6)- 3.000000 0.000000 0.669440
2043 ( C1)- 2044 ( C2)- 2045 ( O1)- 2051 ( H6)- 1.000000 0.000000 1.046000
2049 ( H4)- 2044 ( C2)- 2045 ( O1)- 2051 ( H6)- 3.000000 0.000000 0.697330
2050 ( H5)- 2044 ( C2)- 2045 ( O1)- 2051 ( H6)- 3.000000 0.000000 0.697330
2054 ( O1)- 2053 ( C2)- 2052 ( C1)- 2055 ( H1)- 3.000000 0.000000 0.000000
2054 ( O1)- 2053 ( C2)- 2052 ( C1)- 2055 ( H1)- 1.000000 0.000000 1.046000
2055 ( H1)- 2052 ( C1)- 2053 ( C2)- 2058 ( H4)- 3.000000 0.000000 0.627600
2055 ( H1)- 2052 ( C1)- 2053 ( C2)- 2059 ( H5)- 3.000000 0.000000 0.627600
2054 ( O1)- 2053 ( C2)- 2052 ( C1)- 2056 ( H2)- 3.000000 0.000000 0.000000
2054 ( O1)- 2053 ( C2)- 2052 ( C1)- 2056 ( H2)- 1.000000 0.000000 1.046000
2056 ( H2)- 2052 ( C1)- 2053 ( C2)- 2058 ( H4)- 3.000000 0.000000 0.627600
2056 ( H2)- 2052 ( C1)- 2053 ( C2)- 2059 ( H5)- 3.000000 0.000000 0.627600
2054 ( O1)- 2053 ( C2)- 2052 ( C1)- 2057 ( H3)- 3.000000 0.000000 0.000000
2054 ( O1)- 2053 ( C2)- 2052 ( C1)- 2057 ( H3)- 1.000000 0.000000 1.046000
2057 ( H3)- 2052 ( C1)- 2053 ( C2)- 2058 ( H4)- 3.000000 0.000000 0.627600
2057 ( H3)- 2052 ( C1)- 2053 ( C2)- 2059 ( H5)- 3.000000 0.000000 0.627600
2052 ( C1)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6)- 3.000000 0.000000 0.669440
2052 ( C1)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6)- 1.000000 0.000000 1.046000
2058 ( H4)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6)- 3.000000 0.000000 0.697330
2059 ( H5)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6)- 3.000000 0.000000 0.697330
2063 ( O1)- 2062 ( C2)- 2061 ( C1)- 2064 ( H1)- 3.000000 0.000000 0.000000
2063 ( O1)- 2062 ( C2)- 2061 ( C1)- 2064 ( H1)- 1.000000 0.000000 1.046000
2064 ( H1)- 2061 ( C1)- 2062 ( C2)- 2067 ( H4)- 3.000000 0.000000 0.627600
2064 ( H1)- 2061 ( C1)- 2062 ( C2)- 2068 ( H5)- 3.000000 0.000000 0.627600
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2948 ( H3)- 2943 ( C1)- 2944 ( C2)- 2950 ( H5)- 3.000000 0.000000 0.627600
2943 ( C1)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6)- 3.000000 0.000000 0.669440
2943 ( C1)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6)- 1.000000 0.000000 1.046000
2949 ( H4)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6)- 3.000000 0.000000 0.697330
2950 ( H5)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6)- 3.000000 0.000000 0.697330
2954 ( O1)- 2953 ( C2)- 2952 ( C1)- 2955 ( H1)- 3.000000 0.000000 0.000000
2954 ( O1)- 2953 ( C2)- 2952 ( C1)- 2955 ( H1)- 1.000000 0.000000 1.046000
2955 ( H1)- 2952 ( C1)- 2953 ( C2)- 2958 ( H4)- 3.000000 0.000000 0.627600
2955 ( H1)- 2952 ( C1)- 2953 ( C2)- 2959 ( H5)- 3.000000 0.000000 0.627600
2954 ( O1)- 2953 ( C2)- 2952 ( C1)- 2956 ( H2)- 3.000000 0.000000 0.000000
2954 ( O1)- 2953 ( C2)- 2952 ( C1)- 2956 ( H2)- 1.000000 0.000000 1.046000
2956 ( H2)- 2952 ( C1)- 2953 ( C2)- 2958 ( H4)- 3.000000 0.000000 0.627600
2956 ( H2)- 2952 ( C1)- 2953 ( C2)- 2959 ( H5)- 3.000000 0.000000 0.627600
2954 ( O1)- 2953 ( C2)- 2952 ( C1)- 2957 ( H3)- 3.000000 0.000000 0.000000
2954 ( O1)- 2953 ( C2)- 2952 ( C1)- 2957 ( H3)- 1.000000 0.000000 1.046000
2957 ( H3)- 2952 ( C1)- 2953 ( C2)- 2958 ( H4)- 3.000000 0.000000 0.627600
2957 ( H3)- 2952 ( C1)- 2953 ( C2)- 2959 ( H5)- 3.000000 0.000000 0.627600
2952 ( C1)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6)- 3.000000 0.000000 0.669440
2952 ( C1)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6)- 1.000000 0.000000 1.046000
2958 ( H4)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6)- 3.000000 0.000000 0.697330
2959 ( H5)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6)- 3.000000 0.000000 0.697330
2963 ( O1)- 2962 ( C2)- 2961 ( C1)- 2964 ( H1)- 3.000000 0.000000 0.000000
2963 ( O1)- 2962 ( C2)- 2961 ( C1)- 2964 ( H1)- 1.000000 0.000000 1.046000
2964 ( H1)- 2961 ( C1)- 2962 ( C2)- 2967 ( H4)- 3.000000 0.000000 0.627600
2964 ( H1)- 2961 ( C1)- 2962 ( C2)- 2968 ( H5)- 3.000000 0.000000 0.627600
2963 ( O1)- 2962 ( C2)- 2961 ( C1)- 2965 ( H2)- 3.000000 0.000000 0.000000
2963 ( O1)- 2962 ( C2)- 2961 ( C1)- 2965 ( H2)- 1.000000 0.000000 1.046000
2965 ( H2)- 2961 ( C1)- 2962 ( C2)- 2967 ( H4)- 3.000000 0.000000 0.627600
2965 ( H2)- 2961 ( C1)- 2962 ( C2)- 2968 ( H5)- 3.000000 0.000000 0.627600
2963 ( O1)- 2962 ( C2)- 2961 ( C1)- 2966 ( H3)- 3.000000 0.000000 0.000000
2963 ( O1)- 2962 ( C2)- 2961 ( C1)- 2966 ( H3)- 1.000000 0.000000 1.046000
2966 ( H3)- 2961 ( C1)- 2962 ( C2)- 2967 ( H4)- 3.000000 0.000000 0.627600
2966 ( H3)- 2961 ( C1)- 2962 ( C2)- 2968 ( H5)- 3.000000 0.000000 0.627600
2961 ( C1)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6)- 3.000000 0.000000 0.669440
2961 ( C1)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6)- 1.000000 0.000000 1.046000
2967 ( H4)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6)- 3.000000 0.000000 0.697330
2968 ( H5)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6)- 3.000000 0.000000 0.697330
2972 ( O1)- 2971 ( C2)- 2970 ( C1)- 2973 ( H1)- 3.000000 0.000000 0.000000
2972 ( O1)- 2971 ( C2)- 2970 ( C1)- 2973 ( H1)- 1.000000 0.000000 1.046000
2973 ( H1)- 2970 ( C1)- 2971 ( C2)- 2976 ( H4)- 3.000000 0.000000 0.627600
2973 ( H1)- 2970 ( C1)- 2971 ( C2)- 2977 ( H5)- 3.000000 0.000000 0.627600
2972 ( O1)- 2971 ( C2)- 2970 ( C1)- 2974 ( H2)- 3.000000 0.000000 0.000000
2972 ( O1)- 2971 ( C2)- 2970 ( C1)- 2974 ( H2)- 1.000000 0.000000 1.046000
2974 ( H2)- 2970 ( C1)- 2971 ( C2)- 2976 ( H4)- 3.000000 0.000000 0.627600
2974 ( H2)- 2970 ( C1)- 2971 ( C2)- 2977 ( H5)- 3.000000 0.000000 0.627600
2972 ( O1)- 2971 ( C2)- 2970 ( C1)- 2975 ( H3)- 3.000000 0.000000 0.000000
2972 ( O1)- 2971 ( C2)- 2970 ( C1)- 2975 ( H3)- 1.000000 0.000000 1.046000
2975 ( H3)- 2970 ( C1)- 2971 ( C2)- 2976 ( H4)- 3.000000 0.000000 0.627600
2975 ( H3)- 2970 ( C1)- 2971 ( C2)- 2977 ( H5)- 3.000000 0.000000 0.627600
2970 ( C1)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6)- 3.000000 0.000000 0.669440
2970 ( C1)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6)- 1.000000 0.000000 1.046000
2976 ( H4)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6)- 3.000000 0.000000 0.697330
2977 ( H5)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6)- 3.000000 0.000000 0.697330
2981 ( O1)- 2980 ( C2)- 2979 ( C1)- 2982 ( H1)- 3.000000 0.000000 0.000000
2981 ( O1)- 2980 ( C2)- 2979 ( C1)- 2982 ( H1)- 1.000000 0.000000 1.046000
2982 ( H1)- 2979 ( C1)- 2980 ( C2)- 2985 ( H4)- 3.000000 0.000000 0.627600
2982 ( H1)- 2979 ( C1)- 2980 ( C2)- 2986 ( H5)- 3.000000 0.000000 0.627600
2981 ( O1)- 2980 ( C2)- 2979 ( C1)- 2983 ( H2)- 3.000000 0.000000 0.000000
2981 ( O1)- 2980 ( C2)- 2979 ( C1)- 2983 ( H2)- 1.000000 0.000000 1.046000
2983 ( H2)- 2979 ( C1)- 2980 ( C2)- 2985 ( H4)- 3.000000 0.000000 0.627600
2983 ( H2)- 2979 ( C1)- 2980 ( C2)- 2986 ( H5)- 3.000000 0.000000 0.627600
2981 ( O1)- 2980 ( C2)- 2979 ( C1)- 2984 ( H3)- 3.000000 0.000000 0.000000
2981 ( O1)- 2980 ( C2)- 2979 ( C1)- 2984 ( H3)- 1.000000 0.000000 1.046000
2984 ( H3)- 2979 ( C1)- 2980 ( C2)- 2985 ( H4)- 3.000000 0.000000 0.627600
2984 ( H3)- 2979 ( C1)- 2980 ( C2)- 2986 ( H5)- 3.000000 0.000000 0.627600
2979 ( C1)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6)- 3.000000 0.000000 0.669440
2979 ( C1)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6)- 1.000000 0.000000 1.046000
2985 ( H4)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6)- 3.000000 0.000000 0.697330
2986 ( H5)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6)- 3.000000 0.000000 0.697330
2990 ( O1)- 2989 ( C2)- 2988 ( C1)- 2991 ( H1)- 3.000000 0.000000 0.000000
2990 ( O1)- 2989 ( C2)- 2988 ( C1)- 2991 ( H1)- 1.000000 0.000000 1.046000
2991 ( H1)- 2988 ( C1)- 2989 ( C2)- 2994 ( H4)- 3.000000 0.000000 0.627600
2991 ( H1)- 2988 ( C1)- 2989 ( C2)- 2995 ( H5)- 3.000000 0.000000 0.627600
2990 ( O1)- 2989 ( C2)- 2988 ( C1)- 2992 ( H2)- 3.000000 0.000000 0.000000
2990 ( O1)- 2989 ( C2)- 2988 ( C1)- 2992 ( H2)- 1.000000 0.000000 1.046000
2992 ( H2)- 2988 ( C1)- 2989 ( C2)- 2994 ( H4)- 3.000000 0.000000 0.627600
2992 ( H2)- 2988 ( C1)- 2989 ( C2)- 2995 ( H5)- 3.000000 0.000000 0.627600
2990 ( O1)- 2989 ( C2)- 2988 ( C1)- 2993 ( H3)- 3.000000 0.000000 0.000000
2990 ( O1)- 2989 ( C2)- 2988 ( C1)- 2993 ( H3)- 1.000000 0.000000 1.046000
2993 ( H3)- 2988 ( C1)- 2989 ( C2)- 2994 ( H4)- 3.000000 0.000000 0.627600
2993 ( H3)- 2988 ( C1)- 2989 ( C2)- 2995 ( H5)- 3.000000 0.000000 0.627600
2988 ( C1)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6)- 3.000000 0.000000 0.669440
2988 ( C1)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6)- 1.000000 0.000000 1.046000
2994 ( H4)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6)- 3.000000 0.000000 0.697330
2995 ( H5)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6)- 3.000000 0.000000 0.697330
2999 ( O1)- 2998 ( C2)- 2997 ( C1)- 3000 ( H1)- 3.000000 0.000000 0.000000
2999 ( O1)- 2998 ( C2)- 2997 ( C1)- 3000 ( H1)- 1.000000 0.000000 1.046000
3000 ( H1)- 2997 ( C1)- 2998 ( C2)- 3003 ( H4)- 3.000000 0.000000 0.627600
3000 ( H1)- 2997 ( C1)- 2998 ( C2)- 3004 ( H5)- 3.000000 0.000000 0.627600
2999 ( O1)- 2998 ( C2)- 2997 ( C1)- 3001 ( H2)- 3.000000 0.000000 0.000000
2999 ( O1)- 2998 ( C2)- 2997 ( C1)- 3001 ( H2)- 1.000000 0.000000 1.046000
3001 ( H2)- 2997 ( C1)- 2998 ( C2)- 3003 ( H4)- 3.000000 0.000000 0.627600
3001 ( H2)- 2997 ( C1)- 2998 ( C2)- 3004 ( H5)- 3.000000 0.000000 0.627600
2999 ( O1)- 2998 ( C2)- 2997 ( C1)- 3002 ( H3)- 3.000000 0.000000 0.000000
2999 ( O1)- 2998 ( C2)- 2997 ( C1)- 3002 ( H3)- 1.000000 0.000000 1.046000
3002 ( H3)- 2997 ( C1)- 2998 ( C2)- 3003 ( H4)- 3.000000 0.000000 0.627600
3002 ( H3)- 2997 ( C1)- 2998 ( C2)- 3004 ( H5)- 3.000000 0.000000 0.627600
2997 ( C1)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6)- 3.000000 0.000000 0.669440
2997 ( C1)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6)- 1.000000 0.000000 1.046000
3003 ( H4)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6)- 3.000000 0.000000 0.697330
3004 ( H5)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6)- 3.000000 0.000000 0.697330
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3009 ( H1)- 3.000000 0.000000 0.000000
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3009 ( H1)- 1.000000 0.000000 1.046000
3009 ( H1)- 3006 ( C1)- 3007 ( C2)- 3012 ( H4)- 3.000000 0.000000 0.627600
3009 ( H1)- 3006 ( C1)- 3007 ( C2)- 3013 ( H5)- 3.000000 0.000000 0.627600
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3010 ( H2)- 3.000000 0.000000 0.000000
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3010 ( H2)- 1.000000 0.000000 1.046000
3010 ( H2)- 3006 ( C1)- 3007 ( C2)- 3012 ( H4)- 3.000000 0.000000 0.627600
3010 ( H2)- 3006 ( C1)- 3007 ( C2)- 3013 ( H5)- 3.000000 0.000000 0.627600
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3011 ( H3)- 3.000000 0.000000 0.000000
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3011 ( H3)- 1.000000 0.000000 1.046000
3011 ( H3)- 3006 ( C1)- 3007 ( C2)- 3012 ( H4)- 3.000000 0.000000 0.627600
3011 ( H3)- 3006 ( C1)- 3007 ( C2)- 3013 ( H5)- 3.000000 0.000000 0.627600
3006 ( C1)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6)- 3.000000 0.000000 0.669440
3006 ( C1)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6)- 1.000000 0.000000 1.046000
3012 ( H4)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6)- 3.000000 0.000000 0.697330
3013 ( H5)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6)- 3.000000 0.000000 0.697330
Num (type) Num (type) Num (type) Num (type) per phase k0
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 3.000000 0.000000 0.753120
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 2.000000 180.000000 1.046000
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 1.000000 180.000000 0.836800
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 3.000000 0.000000 0.753120
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 2.000000 180.000000 1.046000
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 1.000000 180.000000 0.836800
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 3.000000 0.000000 0.753120
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 2.000000 180.000000 1.046000
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 1.000000 180.000000 0.836800
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5) - 3.000000 0.000000 0.753120
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5) - 2.000000 180.000000 1.046000
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5) - 1.000000 180.000000 0.836800
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5) - 3.000000 0.000000 0.753120
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5) - 2.000000 180.000000 1.046000
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5) - 1.000000 180.000000 0.836800
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5) - 3.000000 0.000000 0.753120
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5) - 2.000000 180.000000 1.046000
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5) - 1.000000 180.000000 0.836800
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5) - 3.000000 0.000000 0.753120
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5) - 2.000000 180.000000 1.046000
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5) - 1.000000 180.000000 0.836800
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4) - 3.000000 0.000000 0.753120
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4) - 2.000000 180.000000 1.046000
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4) - 1.000000 180.000000 0.836800
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5) - 3.000000 0.000000 0.753120
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5) - 2.000000 180.000000 1.046000
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5) - 1.000000 180.000000 0.836800
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5) - 3.000000 0.000000 0.753120
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5) - 2.000000 180.000000 1.046000
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5) - 1.000000 180.000000 0.836800
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5) - 3.000000 0.000000 0.753120
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5) - 2.000000 180.000000 1.046000
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5) - 1.000000 180.000000 0.836800
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5) - 3.000000 0.000000 0.753120
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5) - 2.000000 180.000000 1.046000
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5) - 1.000000 180.000000 0.836800
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5) - 3.000000 0.000000 0.753120
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5) - 2.000000 180.000000 1.046000
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5) - 1.000000 180.000000 0.836800
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5) - 3.000000 0.000000 0.753120
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5) - 2.000000 180.000000 1.046000
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5) - 1.000000 180.000000 0.836800
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6) - 3.000000 0.000000 0.753120
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6) - 2.000000 180.000000 1.046000
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6) - 1.000000 180.000000 0.836800
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5) - 3.000000 0.000000 0.753120
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5) - 2.000000 180.000000 1.046000
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5) - 1.000000 180.000000 0.836800
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5) - 3.000000 0.000000 0.753120
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5) - 2.000000 180.000000 1.046000
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5) - 1.000000 180.000000 0.836800
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5) - 3.000000 0.000000 0.753120
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5) - 2.000000 180.000000 1.046000
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5) - 1.000000 180.000000 0.836800
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5) - 3.000000 0.000000 0.753120
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5) - 2.000000 180.000000 1.046000
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5) - 1.000000 180.000000 0.836800
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5) - 3.000000 0.000000 0.753120
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5) - 2.000000 180.000000 1.046000
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5) - 1.000000 180.000000 0.836800
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5) - 3.000000 0.000000 0.753120
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5) - 2.000000 180.000000 1.046000
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5) - 1.000000 180.000000 0.836800
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5) - 3.000000 0.000000 0.753120
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5) - 2.000000 180.000000 1.046000
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5) - 1.000000 180.000000 0.836800
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5) - 3.000000 0.000000 0.753120
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5) - 2.000000 180.000000 1.046000
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5) - 1.000000 180.000000 0.836800
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4) - 3.000000 0.000000 0.753120
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4) - 2.000000 180.000000 1.046000
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4) - 1.000000 180.000000 0.836800
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5) - 3.000000 0.000000 0.753120
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5) - 2.000000 180.000000 1.046000
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5) - 1.000000 180.000000 0.836800
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5) - 3.000000 0.000000 0.753120
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5) - 2.000000 180.000000 1.046000
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5) - 1.000000 180.000000 0.836800
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5) - 3.000000 0.000000 0.753120
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5) - 2.000000 180.000000 1.046000
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5) - 1.000000 180.000000 0.836800
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5) - 3.000000 0.000000 0.753120
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5) - 2.000000 180.000000 1.046000
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5) - 1.000000 180.000000 0.836800
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5) - 3.000000 0.000000 0.753120
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5) - 2.000000 180.000000 1.046000
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5) - 1.000000 180.000000 0.836800
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5) - 3.000000 0.000000 0.753120
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5) - 2.000000 180.000000 1.046000
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5) - 1.000000 180.000000 0.836800
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6) - 3.000000 0.000000 0.753120
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6) - 2.000000 180.000000 1.046000
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6) - 1.000000 180.000000 0.836800
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5) - 3.000000 0.000000 0.753120
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5) - 2.000000 180.000000 1.046000
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5) - 1.000000 180.000000 0.836800
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5) - 3.000000 0.000000 0.753120
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5) - 2.000000 180.000000 1.046000
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5) - 1.000000 180.000000 0.836800
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5) - 3.000000 0.000000 0.753120
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5) - 2.000000 180.000000 1.046000
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5) - 1.000000 180.000000 0.836800
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5) - 3.000000 0.000000 0.753120
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5) - 2.000000 180.000000 1.046000
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5) - 1.000000 180.000000 0.836800
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5) - 3.000000 0.000000 0.753120
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5) - 2.000000 180.000000 1.046000
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5) - 1.000000 180.000000 0.836800
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5) - 3.000000 0.000000 0.753120
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5) - 2.000000 180.000000 1.046000
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5) - 1.000000 180.000000 0.836800
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5) - 3.000000 0.000000 0.753120
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5) - 2.000000 180.000000 1.046000
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5) - 1.000000 180.000000 0.836800
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5) - 3.000000 0.000000 0.753120
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5) - 2.000000 180.000000 1.046000
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5) - 1.000000 180.000000 0.836800
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1883 ( O1)- 1882 ( C2)- 1881 ( C1)- 1886 ( H3) - 1.000000 0.000000 1.046000
1892 ( O1)- 1891 ( C2)- 1890 ( C1)- 1895 ( H3) - 3.000000 0.000000 0.000000
1892 ( O1)- 1891 ( C2)- 1890 ( C1)- 1895 ( H3) - 1.000000 0.000000 1.046000
1901 ( O1)- 1900 ( C2)- 1899 ( C1)- 1904 ( H3) - 3.000000 0.000000 0.000000
1901 ( O1)- 1900 ( C2)- 1899 ( C1)- 1904 ( H3) - 1.000000 0.000000 1.046000
1910 ( O1)- 1909 ( C2)- 1908 ( C1)- 1913 ( H3) - 3.000000 0.000000 0.000000
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1919 ( O1)- 1918 ( C2)- 1917 ( C1)- 1922 ( H3) - 3.000000 0.000000 0.000000
1919 ( O1)- 1918 ( C2)- 1917 ( C1)- 1922 ( H3) - 1.000000 0.000000 1.046000
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1931 ( H3) - 3.000000 0.000000 0.000000
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1931 ( H3) - 1.000000 0.000000 1.046000
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1940 ( H3) - 3.000000 0.000000 0.000000
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1940 ( H3) - 1.000000 0.000000 1.046000
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1949 ( H3) - 3.000000 0.000000 0.000000
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1949 ( H3) - 1.000000 0.000000 1.046000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1958 ( H3) - 3.000000 0.000000 0.000000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1958 ( H3) - 1.000000 0.000000 1.046000
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1967 ( H3) - 3.000000 0.000000 0.000000
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1967 ( H3) - 1.000000 0.000000 1.046000
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1976 ( H3) - 3.000000 0.000000 0.000000
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1976 ( H3) - 1.000000 0.000000 1.046000
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1983 ( H1) - 3.000000 0.000000 0.000000
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1983 ( H1) - 1.000000 0.000000 1.046000
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1994 ( H3) - 3.000000 0.000000 0.000000
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1994 ( H3) - 1.000000 0.000000 1.046000
2000 ( O1)- 1999 ( C2)- 1998 ( C1)- 2003 ( H3) - 3.000000 0.000000 0.000000
2000 ( O1)- 1999 ( C2)- 1998 ( C1)- 2003 ( H3) - 1.000000 0.000000 1.046000
2009 ( O1)- 2008 ( C2)- 2007 ( C1)- 2012 ( H3) - 3.000000 0.000000 0.000000
2009 ( O1)- 2008 ( C2)- 2007 ( C1)- 2012 ( H3) - 1.000000 0.000000 1.046000
2018 ( O1)- 2017 ( C2)- 2016 ( C1)- 2021 ( H3) - 3.000000 0.000000 0.000000
2018 ( O1)- 2017 ( C2)- 2016 ( C1)- 2021 ( H3) - 1.000000 0.000000 1.046000
2027 ( O1)- 2026 ( C2)- 2025 ( C1)- 2030 ( H3) - 3.000000 0.000000 0.000000
2027 ( O1)- 2026 ( C2)- 2025 ( C1)- 2030 ( H3) - 1.000000 0.000000 1.046000
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2688 ( H4)- 2683 ( C2)- 2684 ( O1)- 2690 ( H6) - 3.000000 0.000000 0.697333
2697 ( H4)- 2692 ( C2)- 2693 ( O1)- 2699 ( H6) - 3.000000 0.000000 0.697333
2706 ( H4)- 2701 ( C2)- 2702 ( O1)- 2708 ( H6) - 3.000000 0.000000 0.697333
2715 ( H4)- 2710 ( C2)- 2711 ( O1)- 2717 ( H6) - 3.000000 0.000000 0.697333
2724 ( H4)- 2719 ( C2)- 2720 ( O1)- 2726 ( H6) - 3.000000 0.000000 0.697333
2733 ( H4)- 2728 ( C2)- 2729 ( O1)- 2735 ( H6) - 3.000000 0.000000 0.697333
2742 ( H4)- 2737 ( C2)- 2738 ( O1)- 2744 ( H6) - 3.000000 0.000000 0.697333
2752 ( H5)- 2746 ( C2)- 2747 ( O1)- 2753 ( H6) - 3.000000 0.000000 0.697333
2760 ( H4)- 2755 ( C2)- 2756 ( O1)- 2762 ( H6) - 3.000000 0.000000 0.697333
2769 ( H4)- 2764 ( C2)- 2765 ( O1)- 2771 ( H6) - 3.000000 0.000000 0.697333
2778 ( H4)- 2773 ( C2)- 2774 ( O1)- 2780 ( H6) - 3.000000 0.000000 0.697333
2787 ( H4)- 2782 ( C2)- 2783 ( O1)- 2789 ( H6) - 3.000000 0.000000 0.697333
2796 ( H4)- 2791 ( C2)- 2792 ( O1)- 2798 ( H6) - 3.000000 0.000000 0.697333
2805 ( H4)- 2800 ( C2)- 2801 ( O1)- 2807 ( H6) - 3.000000 0.000000 0.697333
2814 ( H4)- 2809 ( C2)- 2810 ( O1)- 2816 ( H6) - 3.000000 0.000000 0.697333
2823 ( H4)- 2818 ( C2)- 2819 ( O1)- 2825 ( H6) - 3.000000 0.000000 0.697333
2832 ( H4)- 2827 ( C2)- 2828 ( O1)- 2834 ( H6) - 3.000000 0.000000 0.697333
2841 ( H4)- 2836 ( C2)- 2837 ( O1)- 2843 ( H6) - 3.000000 0.000000 0.697333
2850 ( H4)- 2845 ( C2)- 2846 ( O1)- 2852 ( H6) - 3.000000 0.000000 0.697333
2859 ( H4)- 2854 ( C2)- 2855 ( O1)- 2861 ( H6) - 3.000000 0.000000 0.697333
2868 ( H4)- 2863 ( C2)- 2864 ( O1)- 2870 ( H6) - 3.000000 0.000000 0.697333
2877 ( H4)- 2872 ( C2)- 2873 ( O1)- 2879 ( H6) - 3.000000 0.000000 0.697333
2886 ( H4)- 2881 ( C2)- 2882 ( O1)- 2888 ( H6) - 3.000000 0.000000 0.697333
2895 ( H4)- 2890 ( C2)- 2891 ( O1)- 2897 ( H6) - 3.000000 0.000000 0.697333
2904 ( H4)- 2899 ( C2)- 2900 ( O1)- 2906 ( H6) - 3.000000 0.000000 0.697333
2913 ( H4)- 2908 ( C2)- 2909 ( O1)- 2915 ( H6) - 3.000000 0.000000 0.697333
2922 ( H4)- 2917 ( C2)- 2918 ( O1)- 2924 ( H6) - 3.000000 0.000000 0.697333
2931 ( H4)- 2926 ( C2)- 2927 ( O1)- 2933 ( H6) - 3.000000 0.000000 0.697333
2940 ( H4)- 2935 ( C2)- 2936 ( O1)- 2942 ( H6) - 3.000000 0.000000 0.697333
2949 ( H4)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6) - 3.000000 0.000000 0.697333
2958 ( H4)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6) - 3.000000 0.000000 0.697333
2967 ( H4)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6) - 3.000000 0.000000 0.697333
2976 ( H4)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6) - 3.000000 0.000000 0.697333
2985 ( H4)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6) - 3.000000 0.000000 0.697333
2994 ( H4)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6) - 3.000000 0.000000 0.697333
3003 ( H4)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6) - 3.000000 0.000000 0.697333
3012 ( H4)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6) - 3.000000 0.000000 0.697333
1735 ( H5)- 1729 ( C2)- 1730 ( O1)- 1736 ( H6) - 3.000000 0.000000 0.697333
1744 ( H5)- 1738 ( C2)- 1739 ( O1)- 1745 ( H6) - 3.000000 0.000000 0.697333
1753 ( H5)- 1747 ( C2)- 1748 ( O1)- 1754 ( H6) - 3.000000 0.000000 0.697333
1762 ( H5)- 1756 ( C2)- 1757 ( O1)- 1763 ( H6) - 3.000000 0.000000 0.697333
1771 ( H5)- 1765 ( C2)- 1766 ( O1)- 1772 ( H6) - 3.000000 0.000000 0.697333
1780 ( H5)- 1774 ( C2)- 1775 ( O1)- 1781 ( H6) - 3.000000 0.000000 0.697333
1789 ( H5)- 1783 ( C2)- 1784 ( O1)- 1790 ( H6) - 3.000000 0.000000 0.697333
1798 ( H5)- 1792 ( C2)- 1793 ( O1)- 1799 ( H6) - 3.000000 0.000000 0.697333
1807 ( H5)- 1801 ( C2)- 1802 ( O1)- 1808 ( H6) - 3.000000 0.000000 0.697333
1816 ( H5)- 1810 ( C2)- 1811 ( O1)- 1817 ( H6) - 3.000000 0.000000 0.697333
1825 ( H5)- 1819 ( C2)- 1820 ( O1)- 1826 ( H6) - 3.000000 0.000000 0.697333
1834 ( H5)- 1828 ( C2)- 1829 ( O1)- 1835 ( H6) - 3.000000 0.000000 0.697333
1843 ( H5)- 1837 ( C2)- 1838 ( O1)- 1844 ( H6) - 3.000000 0.000000 0.697333
1852 ( H5)- 1846 ( C2)- 1847 ( O1)- 1853 ( H6) - 3.000000 0.000000 0.697333
1861 ( H5)- 1855 ( C2)- 1856 ( O1)- 1862 ( H6) - 3.000000 0.000000 0.697333
1870 ( H5)- 1864 ( C2)- 1865 ( O1)- 1871 ( H6) - 3.000000 0.000000 0.697333
1879 ( H5)- 1873 ( C2)- 1874 ( O1)- 1880 ( H6) - 3.000000 0.000000 0.697333
1887 ( H4)- 1882 ( C2)- 1883 ( O1)- 1889 ( H6) - 3.000000 0.000000 0.697333
1897 ( H5)- 1891 ( C2)- 1892 ( O1)- 1898 ( H6) - 3.000000 0.000000 0.697333
1906 ( H5)- 1900 ( C2)- 1901 ( O1)- 1907 ( H6) - 3.000000 0.000000 0.697333
1915 ( H5)- 1909 ( C2)- 1910 ( O1)- 1916 ( H6) - 3.000000 0.000000 0.697333
1924 ( H5)- 1918 ( C2)- 1919 ( O1)- 1925 ( H6) - 3.000000 0.000000 0.697333
1933 ( H5)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6) - 3.000000 0.000000 0.697333
1942 ( H5)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6) - 3.000000 0.000000 0.697333
1951 ( H5)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6) - 3.000000 0.000000 0.697333
1960 ( H5)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6) - 3.000000 0.000000 0.697333
1969 ( H5)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6) - 3.000000 0.000000 0.697333
1978 ( H5)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6) - 3.000000 0.000000 0.697333
1987 ( H5)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6) - 3.000000 0.000000 0.697333
1996 ( H5)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6) - 3.000000 0.000000 0.697333
2005 ( H5)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6) - 3.000000 0.000000 0.697333
2014 ( H5)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6) - 3.000000 0.000000 0.697333
2023 ( H5)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6) - 3.000000 0.000000 0.697333
2032 ( H5)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6) - 3.000000 0.000000 0.697333
2041 ( H5)- 2035 ( C2)- 2036 ( O1)- 2042 ( H6) - 3.000000 0.000000 0.697333
2050 ( H5)- 2044 ( C2)- 2045 ( O1)- 2051 ( H6) - 3.000000 0.000000 0.697333
2059 ( H5)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6) - 3.000000 0.000000 0.697333
2068 ( H5)- 2062 ( C2)- 2063 ( O1)- 2069 ( H6) - 3.000000 0.000000 0.697333
2077 ( H5)- 2071 ( C2)- 2072 ( O1)- 2078 ( H6) - 3.000000 0.000000 0.697333
2086 ( H5)- 2080 ( C2)- 2081 ( O1)- 2087 ( H6) - 3.000000 0.000000 0.697333
2095 ( H5)- 2089 ( C2)- 2090 ( O1)- 2096 ( H6) - 3.000000 0.000000 0.697333
2104 ( H5)- 2098 ( C2)- 2099 ( O1)- 2105 ( H6) - 3.000000 0.000000 0.697333
2113 ( H5)- 2107 ( C2)- 2108 ( O1)- 2114 ( H6) - 3.000000 0.000000 0.697333
2122 ( H5)- 2116 ( C2)- 2117 ( O1)- 2123 ( H6) - 3.000000 0.000000 0.697333
2131 ( H5)- 2125 ( C2)- 2126 ( O1)- 2132 ( H6) - 3.000000 0.000000 0.697333
2140 ( H5)- 2134 ( C2)- 2135 ( O1)- 2141 ( H6) - 3.000000 0.000000 0.697333
2149 ( H5)- 2143 ( C2)- 2144 ( O1)- 2150 ( H6) - 3.000000 0.000000 0.697333
2158 ( H5)- 2152 ( C2)- 2153 ( O1)- 2159 ( H6) - 3.000000 0.000000 0.697333
2167 ( H5)- 2161 ( C2)- 2162 ( O1)- 2168 ( H6) - 3.000000 0.000000 0.697333
2175 ( H4)- 2170 ( C2)- 2171 ( O1)- 2177 ( H6) - 3.000000 0.000000 0.697333
2185 ( H5)- 2179 ( C2)- 2180 ( O1)- 2186 ( H6) - 3.000000 0.000000 0.697333
2194 ( H5)- 2188 ( C2)- 2189 ( O1)- 2195 ( H6) - 3.000000 0.000000 0.697333
2203 ( H5)- 2197 ( C2)- 2198 ( O1)- 2204 ( H6) - 3.000000 0.000000 0.697333
2212 ( H5)- 2206 ( C2)- 2207 ( O1)- 2213 ( H6) - 3.000000 0.000000 0.697333
2221 ( H5)- 2215 ( C2)- 2216 ( O1)- 2222 ( H6) - 3.000000 0.000000 0.697333
2230 ( H5)- 2224 ( C2)- 2225 ( O1)- 2231 ( H6) - 3.000000 0.000000 0.697333
2239 ( H5)- 2233 ( C2)- 2234 ( O1)- 2240 ( H6) - 3.000000 0.000000 0.697333
2248 ( H5)- 2242 ( C2)- 2243 ( O1)- 2249 ( H6) - 3.000000 0.000000 0.697333
2257 ( H5)- 2251 ( C2)- 2252 ( O1)- 2258 ( H6) - 3.000000 0.000000 0.697333
2266 ( H5)- 2260 ( C2)- 2261 ( O1)- 2267 ( H6) - 3.000000 0.000000 0.697333
2275 ( H5)- 2269 ( C2)- 2270 ( O1)- 2276 ( H6) - 3.000000 0.000000 0.697333
2284 ( H5)- 2278 ( C2)- 2279 ( O1)- 2285 ( H6) - 3.000000 0.000000 0.697333
2293 ( H5)- 2287 ( C2)- 2288 ( O1)- 2294 ( H6) - 3.000000 0.000000 0.697333
2302 ( H5)- 2296 ( C2)- 2297 ( O1)- 2303 ( H6) - 3.000000 0.000000 0.697333
2311 ( H5)- 2305 ( C2)- 2306 ( O1)- 2312 ( H6) - 3.000000 0.000000 0.697333
2320 ( H5)- 2314 ( C2)- 2315 ( O1)- 2321 ( H6) - 3.000000 0.000000 0.697333
2329 ( H5)- 2323 ( C2)- 2324 ( O1)- 2330 ( H6) - 3.000000 0.000000 0.697333
2338 ( H5)- 2332 ( C2)- 2333 ( O1)- 2339 ( H6) - 3.000000 0.000000 0.697333
2347 ( H5)- 2341 ( C2)- 2342 ( O1)- 2348 ( H6) - 3.000000 0.000000 0.697333
2356 ( H5)- 2350 ( C2)- 2351 ( O1)- 2357 ( H6) - 3.000000 0.000000 0.697333
2365 ( H5)- 2359 ( C2)- 2360 ( O1)- 2366 ( H6) - 3.000000 0.000000 0.697333
2374 ( H5)- 2368 ( C2)- 2369 ( O1)- 2375 ( H6) - 3.000000 0.000000 0.697333
2383 ( H5)- 2377 ( C2)- 2378 ( O1)- 2384 ( H6) - 3.000000 0.000000 0.697333
2392 ( H5)- 2386 ( C2)- 2387 ( O1)- 2393 ( H6) - 3.000000 0.000000 0.697333
2401 ( H5)- 2395 ( C2)- 2396 ( O1)- 2402 ( H6) - 3.000000 0.000000 0.697333
2410 ( H5)- 2404 ( C2)- 2405 ( O1)- 2411 ( H6) - 3.000000 0.000000 0.697333
2419 ( H5)- 2413 ( C2)- 2414 ( O1)- 2420 ( H6) - 3.000000 0.000000 0.697333
2428 ( H5)- 2422 ( C2)- 2423 ( O1)- 2429 ( H6) - 3.000000 0.000000 0.697333
2437 ( H5)- 2431 ( C2)- 2432 ( O1)- 2438 ( H6) - 3.000000 0.000000 0.697333
2446 ( H5)- 2440 ( C2)- 2441 ( O1)- 2447 ( H6) - 3.000000 0.000000 0.697333
2455 ( H5)- 2449 ( C2)- 2450 ( O1)- 2456 ( H6) - 3.000000 0.000000 0.697333
2463 ( H4)- 2458 ( C2)- 2459 ( O1)- 2465 ( H6) - 3.000000 0.000000 0.697333
2473 ( H5)- 2467 ( C2)- 2468 ( O1)- 2474 ( H6) - 3.000000 0.000000 0.697333
2482 ( H5)- 2476 ( C2)- 2477 ( O1)- 2483 ( H6) - 3.000000 0.000000 0.697333
2491 ( H5)- 2485 ( C2)- 2486 ( O1)- 2492 ( H6) - 3.000000 0.000000 0.697333
2500 ( H5)- 2494 ( C2)- 2495 ( O1)- 2501 ( H6) - 3.000000 0.000000 0.697333
2509 ( H5)- 2503 ( C2)- 2504 ( O1)- 2510 ( H6) - 3.000000 0.000000 0.697333
2518 ( H5)- 2512 ( C2)- 2513 ( O1)- 2519 ( H6) - 3.000000 0.000000 0.697333
2527 ( H5)- 2521 ( C2)- 2522 ( O1)- 2528 ( H6) - 3.000000 0.000000 0.697333
2536 ( H5)- 2530 ( C2)- 2531 ( O1)- 2537 ( H6) - 3.000000 0.000000 0.697333
2545 ( H5)- 2539 ( C2)- 2540 ( O1)- 2546 ( H6) - 3.000000 0.000000 0.697333
2554 ( H5)- 2548 ( C2)- 2549 ( O1)- 2555 ( H6) - 3.000000 0.000000 0.697333
2563 ( H5)- 2557 ( C2)- 2558 ( O1)- 2564 ( H6) - 3.000000 0.000000 0.697333
2572 ( H5)- 2566 ( C2)- 2567 ( O1)- 2573 ( H6) - 3.000000 0.000000 0.697333
2581 ( H5)- 2575 ( C2)- 2576 ( O1)- 2582 ( H6) - 3.000000 0.000000 0.697333
2590 ( H5)- 2584 ( C2)- 2585 ( O1)- 2591 ( H6) - 3.000000 0.000000 0.697333
2599 ( H5)- 2593 ( C2)- 2594 ( O1)- 2600 ( H6) - 3.000000 0.000000 0.697333
2608 ( H5)- 2602 ( C2)- 2603 ( O1)- 2609 ( H6) - 3.000000 0.000000 0.697333
2617 ( H5)- 2611 ( C2)- 2612 ( O1)- 2618 ( H6) - 3.000000 0.000000 0.697333
2626 ( H5)- 2620 ( C2)- 2621 ( O1)- 2627 ( H6) - 3.000000 0.000000 0.697333
2635 ( H5)- 2629 ( C2)- 2630 ( O1)- 2636 ( H6) - 3.000000 0.000000 0.697333
2644 ( H5)- 2638 ( C2)- 2639 ( O1)- 2645 ( H6) - 3.000000 0.000000 0.697333
2653 ( H5)- 2647 ( C2)- 2648 ( O1)- 2654 ( H6) - 3.000000 0.000000 0.697333
2662 ( H5)- 2656 ( C2)- 2657 ( O1)- 2663 ( H6) - 3.000000 0.000000 0.697333
2671 ( H5)- 2665 ( C2)- 2666 ( O1)- 2672 ( H6) - 3.000000 0.000000 0.697333
2680 ( H5)- 2674 ( C2)- 2675 ( O1)- 2681 ( H6) - 3.000000 0.000000 0.697333
2689 ( H5)- 2683 ( C2)- 2684 ( O1)- 2690 ( H6) - 3.000000 0.000000 0.697333
2698 ( H5)- 2692 ( C2)- 2693 ( O1)- 2699 ( H6) - 3.000000 0.000000 0.697333
2707 ( H5)- 2701 ( C2)- 2702 ( O1)- 2708 ( H6) - 3.000000 0.000000 0.697333
2716 ( H5)- 2710 ( C2)- 2711 ( O1)- 2717 ( H6) - 3.000000 0.000000 0.697333
2725 ( H5)- 2719 ( C2)- 2720 ( O1)- 2726 ( H6) - 3.000000 0.000000 0.697333
2734 ( H5)- 2728 ( C2)- 2729 ( O1)- 2735 ( H6) - 3.000000 0.000000 0.697333
2743 ( H5)- 2737 ( C2)- 2738 ( O1)- 2744 ( H6) - 3.000000 0.000000 0.697333
2751 ( H4)- 2746 ( C2)- 2747 ( O1)- 2753 ( H6) - 3.000000 0.000000 0.697333
2761 ( H5)- 2755 ( C2)- 2756 ( O1)- 2762 ( H6) - 3.000000 0.000000 0.697333
2770 ( H5)- 2764 ( C2)- 2765 ( O1)- 2771 ( H6) - 3.000000 0.000000 0.697333
2779 ( H5)- 2773 ( C2)- 2774 ( O1)- 2780 ( H6) - 3.000000 0.000000 0.697333
2788 ( H5)- 2782 ( C2)- 2783 ( O1)- 2789 ( H6) - 3.000000 0.000000 0.697333
2797 ( H5)- 2791 ( C2)- 2792 ( O1)- 2798 ( H6) - 3.000000 0.000000 0.697333
2806 ( H5)- 2800 ( C2)- 2801 ( O1)- 2807 ( H6) - 3.000000 0.000000 0.697333
2815 ( H5)- 2809 ( C2)- 2810 ( O1)- 2816 ( H6) - 3.000000 0.000000 0.697333
2824 ( H5)- 2818 ( C2)- 2819 ( O1)- 2825 ( H6) - 3.000000 0.000000 0.697333
2833 ( H5)- 2827 ( C2)- 2828 ( O1)- 2834 ( H6) - 3.000000 0.000000 0.697333
2842 ( H5)- 2836 ( C2)- 2837 ( O1)- 2843 ( H6) - 3.000000 0.000000 0.697333
2851 ( H5)- 2845 ( C2)- 2846 ( O1)- 2852 ( H6) - 3.000000 0.000000 0.697333
2860 ( H5)- 2854 ( C2)- 2855 ( O1)- 2861 ( H6) - 3.000000 0.000000 0.697333
2869 ( H5)- 2863 ( C2)- 2864 ( O1)- 2870 ( H6) - 3.000000 0.000000 0.697333
2878 ( H5)- 2872 ( C2)- 2873 ( O1)- 2879 ( H6) - 3.000000 0.000000 0.697333
2887 ( H5)- 2881 ( C2)- 2882 ( O1)- 2888 ( H6) - 3.000000 0.000000 0.697333
2896 ( H5)- 2890 ( C2)- 2891 ( O1)- 2897 ( H6) - 3.000000 0.000000 0.697333
2905 ( H5)- 2899 ( C2)- 2900 ( O1)- 2906 ( H6) - 3.000000 0.000000 0.697333
2914 ( H5)- 2908 ( C2)- 2909 ( O1)- 2915 ( H6) - 3.000000 0.000000 0.697333
2923 ( H5)- 2917 ( C2)- 2918 ( O1)- 2924 ( H6) - 3.000000 0.000000 0.697333
2932 ( H5)- 2926 ( C2)- 2927 ( O1)- 2933 ( H6) - 3.000000 0.000000 0.697333
2941 ( H5)- 2935 ( C2)- 2936 ( O1)- 2942 ( H6) - 3.000000 0.000000 0.697333
2950 ( H5)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6) - 3.000000 0.000000 0.697333
2959 ( H5)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6) - 3.000000 0.000000 0.697333
2968 ( H5)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6) - 3.000000 0.000000 0.697333
2977 ( H5)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6) - 3.000000 0.000000 0.697333
2986 ( H5)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6) - 3.000000 0.000000 0.697333
2995 ( H5)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6) - 3.000000 0.000000 0.697333
3004 ( H5)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6) - 3.000000 0.000000 0.697333
3013 ( H5)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6) - 3.000000 0.000000 0.697333
Energy of AMBER system: 53054.27680707869 kJ/mol
Energy of SMIRNOFF system: 53054.27812172877 kJ/mol
Components of AMBER system:
bond: 178.08890692084566 kJ/mol
angle: 458.3538583829463 kJ/mol
nb: 50821.9782801907 kJ/mol
torsion: 1595.8557615842005 kJ/mol
Components of SMIRNOFF system:
bond: 178.08890692084424 kJ/mol
angle: 458.3538583829471 kJ/mol
nb: 50821.979594379096 kJ/mol
torsion: 1595.8557620458853 kJ/mol
In [7]:
# NBVAL_SKIP
# Let's round trip the AMBER system to double check the issue one more time
ff_utils.save_system_to_gromacs( pdbfile.topology, ambersys, pdbfile.positions, 'out2.top', 'out2.gro')
top = parmed.load_file('out2.top')
gro = parmed.load_file('out2.gro')
gromacssys = top.createSystem(nonbondedMethod= app.NoCutoff, constraints = None, implicitSolvent = None)
groups0, groups1, energy0, energy1 = ff_utils.compare_system_energies( pdbfile.topology, pdbfile.topology, gromacssys, ambersys, pdbfile.positions)
Num (type) Num (type) Num (type) Num (type) per phase k0
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 3.000000 0.000000 0.753120
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 2.000000 180.000000 1.046000
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 1.000000 180.000000 0.836800
5 ( C6)- 0 ( C1)- 1 ( C2)- 2 ( C3)- 3.000000 0.000000 0.753120
5 ( C6)- 0 ( C1)- 1 ( C2)- 2 ( C3)- 2.000000 180.000000 1.046000
5 ( C6)- 0 ( C1)- 1 ( C2)- 2 ( C3)- 1.000000 180.000000 0.836800
0 ( C1)- 1 ( C2)- 2 ( C3)- 3 ( C4)- 3.000000 0.000000 0.753120
0 ( C1)- 1 ( C2)- 2 ( C3)- 3 ( C4)- 2.000000 180.000000 1.046000
0 ( C1)- 1 ( C2)- 2 ( C3)- 3 ( C4)- 1.000000 180.000000 0.836800
1 ( C2)- 2 ( C3)- 3 ( C4)- 4 ( C5)- 3.000000 0.000000 0.753120
1 ( C2)- 2 ( C3)- 3 ( C4)- 4 ( C5)- 2.000000 180.000000 1.046000
1 ( C2)- 2 ( C3)- 3 ( C4)- 4 ( C5)- 1.000000 180.000000 0.836800
2 ( C3)- 3 ( C4)- 4 ( C5)- 5 ( C6)- 3.000000 0.000000 0.753120
2 ( C3)- 3 ( C4)- 4 ( C5)- 5 ( C6)- 2.000000 180.000000 1.046000
2 ( C3)- 3 ( C4)- 4 ( C5)- 5 ( C6)- 1.000000 180.000000 0.836800
0 ( C1)- 5 ( C6)- 4 ( C5)- 3 ( C4)- 3.000000 0.000000 0.753120
0 ( C1)- 5 ( C6)- 4 ( C5)- 3 ( C4)- 2.000000 180.000000 1.046000
0 ( C1)- 5 ( C6)- 4 ( C5)- 3 ( C4)- 1.000000 180.000000 0.836800
1 ( C2)- 0 ( C1)- 5 ( C6)- 16 (H11)- 3.000000 0.000000 0.669440
1 ( C2)- 0 ( C1)- 5 ( C6)- 17 (H12)- 3.000000 0.000000 0.669440
6 ( H1)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 3.000000 0.000000 0.669440
6 ( H1)- 0 ( C1)- 5 ( C6)- 16 (H11)- 3.000000 0.000000 0.627600
6 ( H1)- 0 ( C1)- 5 ( C6)- 17 (H12)- 3.000000 0.000000 0.627600
7 ( H2)- 0 ( C1)- 5 ( C6)- 4 ( C5)- 3.000000 0.000000 0.669440
7 ( H2)- 0 ( C1)- 5 ( C6)- 16 (H11)- 3.000000 0.000000 0.627600
7 ( H2)- 0 ( C1)- 5 ( C6)- 17 (H12)- 3.000000 0.000000 0.627600
5 ( C6)- 0 ( C1)- 1 ( C2)- 8 ( H3)- 3.000000 0.000000 0.669440
5 ( C6)- 0 ( C1)- 1 ( C2)- 9 ( H4)- 3.000000 0.000000 0.669440
6 ( H1)- 0 ( C1)- 1 ( C2)- 2 ( C3)- 3.000000 0.000000 0.669440
6 ( H1)- 0 ( C1)- 1 ( C2)- 8 ( H3)- 3.000000 0.000000 0.627600
6 ( H1)- 0 ( C1)- 1 ( C2)- 9 ( H4)- 3.000000 0.000000 0.627600
7 ( H2)- 0 ( C1)- 1 ( C2)- 2 ( C3)- 3.000000 0.000000 0.669440
7 ( H2)- 0 ( C1)- 1 ( C2)- 8 ( H3)- 3.000000 0.000000 0.627600
7 ( H2)- 0 ( C1)- 1 ( C2)- 9 ( H4)- 3.000000 0.000000 0.627600
0 ( C1)- 1 ( C2)- 2 ( C3)- 10 ( H5)- 3.000000 0.000000 0.669440
0 ( C1)- 1 ( C2)- 2 ( C3)- 11 ( H6)- 3.000000 0.000000 0.669440
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1848 ( H1)- 1845 ( C1)- 1846 ( C2)- 1851 ( H4)- 3.000000 0.000000 0.627600
1848 ( H1)- 1845 ( C1)- 1846 ( C2)- 1852 ( H5)- 3.000000 0.000000 0.627600
1847 ( O1)- 1846 ( C2)- 1845 ( C1)- 1849 ( H2)- 3.000000 0.000000 0.000000
1847 ( O1)- 1846 ( C2)- 1845 ( C1)- 1849 ( H2)- 1.000000 0.000000 1.046000
1849 ( H2)- 1845 ( C1)- 1846 ( C2)- 1851 ( H4)- 3.000000 0.000000 0.627600
1849 ( H2)- 1845 ( C1)- 1846 ( C2)- 1852 ( H5)- 3.000000 0.000000 0.627600
1847 ( O1)- 1846 ( C2)- 1845 ( C1)- 1850 ( H3)- 3.000000 0.000000 0.000000
1847 ( O1)- 1846 ( C2)- 1845 ( C1)- 1850 ( H3)- 1.000000 0.000000 1.046000
1850 ( H3)- 1845 ( C1)- 1846 ( C2)- 1851 ( H4)- 3.000000 0.000000 0.627600
1850 ( H3)- 1845 ( C1)- 1846 ( C2)- 1852 ( H5)- 3.000000 0.000000 0.627600
1845 ( C1)- 1846 ( C2)- 1847 ( O1)- 1853 ( H6)- 3.000000 0.000000 0.669440
1845 ( C1)- 1846 ( C2)- 1847 ( O1)- 1853 ( H6)- 1.000000 0.000000 1.046000
1851 ( H4)- 1846 ( C2)- 1847 ( O1)- 1853 ( H6)- 3.000000 0.000000 0.697330
1852 ( H5)- 1846 ( C2)- 1847 ( O1)- 1853 ( H6)- 3.000000 0.000000 0.697330
1856 ( O1)- 1855 ( C2)- 1854 ( C1)- 1857 ( H1)- 3.000000 0.000000 0.000000
1856 ( O1)- 1855 ( C2)- 1854 ( C1)- 1857 ( H1)- 1.000000 0.000000 1.046000
1857 ( H1)- 1854 ( C1)- 1855 ( C2)- 1860 ( H4)- 3.000000 0.000000 0.627600
1857 ( H1)- 1854 ( C1)- 1855 ( C2)- 1861 ( H5)- 3.000000 0.000000 0.627600
1856 ( O1)- 1855 ( C2)- 1854 ( C1)- 1858 ( H2)- 3.000000 0.000000 0.000000
1856 ( O1)- 1855 ( C2)- 1854 ( C1)- 1858 ( H2)- 1.000000 0.000000 1.046000
1858 ( H2)- 1854 ( C1)- 1855 ( C2)- 1860 ( H4)- 3.000000 0.000000 0.627600
1858 ( H2)- 1854 ( C1)- 1855 ( C2)- 1861 ( H5)- 3.000000 0.000000 0.627600
1856 ( O1)- 1855 ( C2)- 1854 ( C1)- 1859 ( H3)- 3.000000 0.000000 0.000000
1856 ( O1)- 1855 ( C2)- 1854 ( C1)- 1859 ( H3)- 1.000000 0.000000 1.046000
1859 ( H3)- 1854 ( C1)- 1855 ( C2)- 1860 ( H4)- 3.000000 0.000000 0.627600
1859 ( H3)- 1854 ( C1)- 1855 ( C2)- 1861 ( H5)- 3.000000 0.000000 0.627600
1854 ( C1)- 1855 ( C2)- 1856 ( O1)- 1862 ( H6)- 3.000000 0.000000 0.669440
1854 ( C1)- 1855 ( C2)- 1856 ( O1)- 1862 ( H6)- 1.000000 0.000000 1.046000
1860 ( H4)- 1855 ( C2)- 1856 ( O1)- 1862 ( H6)- 3.000000 0.000000 0.697330
1861 ( H5)- 1855 ( C2)- 1856 ( O1)- 1862 ( H6)- 3.000000 0.000000 0.697330
1865 ( O1)- 1864 ( C2)- 1863 ( C1)- 1866 ( H1)- 3.000000 0.000000 0.000000
1865 ( O1)- 1864 ( C2)- 1863 ( C1)- 1866 ( H1)- 1.000000 0.000000 1.046000
1866 ( H1)- 1863 ( C1)- 1864 ( C2)- 1869 ( H4)- 3.000000 0.000000 0.627600
1866 ( H1)- 1863 ( C1)- 1864 ( C2)- 1870 ( H5)- 3.000000 0.000000 0.627600
1865 ( O1)- 1864 ( C2)- 1863 ( C1)- 1867 ( H2)- 3.000000 0.000000 0.000000
1865 ( O1)- 1864 ( C2)- 1863 ( C1)- 1867 ( H2)- 1.000000 0.000000 1.046000
1867 ( H2)- 1863 ( C1)- 1864 ( C2)- 1869 ( H4)- 3.000000 0.000000 0.627600
1867 ( H2)- 1863 ( C1)- 1864 ( C2)- 1870 ( H5)- 3.000000 0.000000 0.627600
1865 ( O1)- 1864 ( C2)- 1863 ( C1)- 1868 ( H3)- 3.000000 0.000000 0.000000
1865 ( O1)- 1864 ( C2)- 1863 ( C1)- 1868 ( H3)- 1.000000 0.000000 1.046000
1868 ( H3)- 1863 ( C1)- 1864 ( C2)- 1869 ( H4)- 3.000000 0.000000 0.627600
1868 ( H3)- 1863 ( C1)- 1864 ( C2)- 1870 ( H5)- 3.000000 0.000000 0.627600
1863 ( C1)- 1864 ( C2)- 1865 ( O1)- 1871 ( H6)- 3.000000 0.000000 0.669440
1863 ( C1)- 1864 ( C2)- 1865 ( O1)- 1871 ( H6)- 1.000000 0.000000 1.046000
1869 ( H4)- 1864 ( C2)- 1865 ( O1)- 1871 ( H6)- 3.000000 0.000000 0.697330
1870 ( H5)- 1864 ( C2)- 1865 ( O1)- 1871 ( H6)- 3.000000 0.000000 0.697330
1874 ( O1)- 1873 ( C2)- 1872 ( C1)- 1875 ( H1)- 3.000000 0.000000 0.000000
1874 ( O1)- 1873 ( C2)- 1872 ( C1)- 1875 ( H1)- 1.000000 0.000000 1.046000
1875 ( H1)- 1872 ( C1)- 1873 ( C2)- 1878 ( H4)- 3.000000 0.000000 0.627600
1875 ( H1)- 1872 ( C1)- 1873 ( C2)- 1879 ( H5)- 3.000000 0.000000 0.627600
1874 ( O1)- 1873 ( C2)- 1872 ( C1)- 1876 ( H2)- 3.000000 0.000000 0.000000
1874 ( O1)- 1873 ( C2)- 1872 ( C1)- 1876 ( H2)- 1.000000 0.000000 1.046000
1876 ( H2)- 1872 ( C1)- 1873 ( C2)- 1878 ( H4)- 3.000000 0.000000 0.627600
1876 ( H2)- 1872 ( C1)- 1873 ( C2)- 1879 ( H5)- 3.000000 0.000000 0.627600
1874 ( O1)- 1873 ( C2)- 1872 ( C1)- 1877 ( H3)- 3.000000 0.000000 0.000000
1874 ( O1)- 1873 ( C2)- 1872 ( C1)- 1877 ( H3)- 1.000000 0.000000 1.046000
1877 ( H3)- 1872 ( C1)- 1873 ( C2)- 1878 ( H4)- 3.000000 0.000000 0.627600
1877 ( H3)- 1872 ( C1)- 1873 ( C2)- 1879 ( H5)- 3.000000 0.000000 0.627600
1872 ( C1)- 1873 ( C2)- 1874 ( O1)- 1880 ( H6)- 3.000000 0.000000 0.669440
1872 ( C1)- 1873 ( C2)- 1874 ( O1)- 1880 ( H6)- 1.000000 0.000000 1.046000
1878 ( H4)- 1873 ( C2)- 1874 ( O1)- 1880 ( H6)- 3.000000 0.000000 0.697330
1879 ( H5)- 1873 ( C2)- 1874 ( O1)- 1880 ( H6)- 3.000000 0.000000 0.697330
1883 ( O1)- 1882 ( C2)- 1881 ( C1)- 1884 ( H1)- 3.000000 0.000000 0.000000
1883 ( O1)- 1882 ( C2)- 1881 ( C1)- 1884 ( H1)- 1.000000 0.000000 1.046000
1884 ( H1)- 1881 ( C1)- 1882 ( C2)- 1887 ( H4)- 3.000000 0.000000 0.627600
1884 ( H1)- 1881 ( C1)- 1882 ( C2)- 1888 ( H5)- 3.000000 0.000000 0.627600
1883 ( O1)- 1882 ( C2)- 1881 ( C1)- 1885 ( H2)- 3.000000 0.000000 0.000000
1883 ( O1)- 1882 ( C2)- 1881 ( C1)- 1885 ( H2)- 1.000000 0.000000 1.046000
1885 ( H2)- 1881 ( C1)- 1882 ( C2)- 1887 ( H4)- 3.000000 0.000000 0.627600
1885 ( H2)- 1881 ( C1)- 1882 ( C2)- 1888 ( H5)- 3.000000 0.000000 0.627600
1883 ( O1)- 1882 ( C2)- 1881 ( C1)- 1886 ( H3)- 3.000000 0.000000 0.000000
1883 ( O1)- 1882 ( C2)- 1881 ( C1)- 1886 ( H3)- 1.000000 0.000000 1.046000
1886 ( H3)- 1881 ( C1)- 1882 ( C2)- 1887 ( H4)- 3.000000 0.000000 0.627600
1886 ( H3)- 1881 ( C1)- 1882 ( C2)- 1888 ( H5)- 3.000000 0.000000 0.627600
1881 ( C1)- 1882 ( C2)- 1883 ( O1)- 1889 ( H6)- 3.000000 0.000000 0.669440
1881 ( C1)- 1882 ( C2)- 1883 ( O1)- 1889 ( H6)- 1.000000 0.000000 1.046000
1887 ( H4)- 1882 ( C2)- 1883 ( O1)- 1889 ( H6)- 3.000000 0.000000 0.697330
1888 ( H5)- 1882 ( C2)- 1883 ( O1)- 1889 ( H6)- 3.000000 0.000000 0.697330
1892 ( O1)- 1891 ( C2)- 1890 ( C1)- 1893 ( H1)- 3.000000 0.000000 0.000000
1892 ( O1)- 1891 ( C2)- 1890 ( C1)- 1893 ( H1)- 1.000000 0.000000 1.046000
1893 ( H1)- 1890 ( C1)- 1891 ( C2)- 1896 ( H4)- 3.000000 0.000000 0.627600
1893 ( H1)- 1890 ( C1)- 1891 ( C2)- 1897 ( H5)- 3.000000 0.000000 0.627600
1892 ( O1)- 1891 ( C2)- 1890 ( C1)- 1894 ( H2)- 3.000000 0.000000 0.000000
1892 ( O1)- 1891 ( C2)- 1890 ( C1)- 1894 ( H2)- 1.000000 0.000000 1.046000
1894 ( H2)- 1890 ( C1)- 1891 ( C2)- 1896 ( H4)- 3.000000 0.000000 0.627600
1894 ( H2)- 1890 ( C1)- 1891 ( C2)- 1897 ( H5)- 3.000000 0.000000 0.627600
1892 ( O1)- 1891 ( C2)- 1890 ( C1)- 1895 ( H3)- 3.000000 0.000000 0.000000
1892 ( O1)- 1891 ( C2)- 1890 ( C1)- 1895 ( H3)- 1.000000 0.000000 1.046000
1895 ( H3)- 1890 ( C1)- 1891 ( C2)- 1896 ( H4)- 3.000000 0.000000 0.627600
1895 ( H3)- 1890 ( C1)- 1891 ( C2)- 1897 ( H5)- 3.000000 0.000000 0.627600
1890 ( C1)- 1891 ( C2)- 1892 ( O1)- 1898 ( H6)- 3.000000 0.000000 0.669440
1890 ( C1)- 1891 ( C2)- 1892 ( O1)- 1898 ( H6)- 1.000000 0.000000 1.046000
1896 ( H4)- 1891 ( C2)- 1892 ( O1)- 1898 ( H6)- 3.000000 0.000000 0.697330
1897 ( H5)- 1891 ( C2)- 1892 ( O1)- 1898 ( H6)- 3.000000 0.000000 0.697330
1901 ( O1)- 1900 ( C2)- 1899 ( C1)- 1902 ( H1)- 3.000000 0.000000 0.000000
1901 ( O1)- 1900 ( C2)- 1899 ( C1)- 1902 ( H1)- 1.000000 0.000000 1.046000
1902 ( H1)- 1899 ( C1)- 1900 ( C2)- 1905 ( H4)- 3.000000 0.000000 0.627600
1902 ( H1)- 1899 ( C1)- 1900 ( C2)- 1906 ( H5)- 3.000000 0.000000 0.627600
1901 ( O1)- 1900 ( C2)- 1899 ( C1)- 1903 ( H2)- 3.000000 0.000000 0.000000
1901 ( O1)- 1900 ( C2)- 1899 ( C1)- 1903 ( H2)- 1.000000 0.000000 1.046000
1903 ( H2)- 1899 ( C1)- 1900 ( C2)- 1905 ( H4)- 3.000000 0.000000 0.627600
1903 ( H2)- 1899 ( C1)- 1900 ( C2)- 1906 ( H5)- 3.000000 0.000000 0.627600
1901 ( O1)- 1900 ( C2)- 1899 ( C1)- 1904 ( H3)- 3.000000 0.000000 0.000000
1901 ( O1)- 1900 ( C2)- 1899 ( C1)- 1904 ( H3)- 1.000000 0.000000 1.046000
1904 ( H3)- 1899 ( C1)- 1900 ( C2)- 1905 ( H4)- 3.000000 0.000000 0.627600
1904 ( H3)- 1899 ( C1)- 1900 ( C2)- 1906 ( H5)- 3.000000 0.000000 0.627600
1899 ( C1)- 1900 ( C2)- 1901 ( O1)- 1907 ( H6)- 3.000000 0.000000 0.669440
1899 ( C1)- 1900 ( C2)- 1901 ( O1)- 1907 ( H6)- 1.000000 0.000000 1.046000
1905 ( H4)- 1900 ( C2)- 1901 ( O1)- 1907 ( H6)- 3.000000 0.000000 0.697330
1906 ( H5)- 1900 ( C2)- 1901 ( O1)- 1907 ( H6)- 3.000000 0.000000 0.697330
1910 ( O1)- 1909 ( C2)- 1908 ( C1)- 1911 ( H1)- 3.000000 0.000000 0.000000
1910 ( O1)- 1909 ( C2)- 1908 ( C1)- 1911 ( H1)- 1.000000 0.000000 1.046000
1911 ( H1)- 1908 ( C1)- 1909 ( C2)- 1914 ( H4)- 3.000000 0.000000 0.627600
1911 ( H1)- 1908 ( C1)- 1909 ( C2)- 1915 ( H5)- 3.000000 0.000000 0.627600
1910 ( O1)- 1909 ( C2)- 1908 ( C1)- 1912 ( H2)- 3.000000 0.000000 0.000000
1910 ( O1)- 1909 ( C2)- 1908 ( C1)- 1912 ( H2)- 1.000000 0.000000 1.046000
1912 ( H2)- 1908 ( C1)- 1909 ( C2)- 1914 ( H4)- 3.000000 0.000000 0.627600
1912 ( H2)- 1908 ( C1)- 1909 ( C2)- 1915 ( H5)- 3.000000 0.000000 0.627600
1910 ( O1)- 1909 ( C2)- 1908 ( C1)- 1913 ( H3)- 3.000000 0.000000 0.000000
1910 ( O1)- 1909 ( C2)- 1908 ( C1)- 1913 ( H3)- 1.000000 0.000000 1.046000
1913 ( H3)- 1908 ( C1)- 1909 ( C2)- 1914 ( H4)- 3.000000 0.000000 0.627600
1913 ( H3)- 1908 ( C1)- 1909 ( C2)- 1915 ( H5)- 3.000000 0.000000 0.627600
1908 ( C1)- 1909 ( C2)- 1910 ( O1)- 1916 ( H6)- 3.000000 0.000000 0.669440
1908 ( C1)- 1909 ( C2)- 1910 ( O1)- 1916 ( H6)- 1.000000 0.000000 1.046000
1914 ( H4)- 1909 ( C2)- 1910 ( O1)- 1916 ( H6)- 3.000000 0.000000 0.697330
1915 ( H5)- 1909 ( C2)- 1910 ( O1)- 1916 ( H6)- 3.000000 0.000000 0.697330
1919 ( O1)- 1918 ( C2)- 1917 ( C1)- 1920 ( H1)- 3.000000 0.000000 0.000000
1919 ( O1)- 1918 ( C2)- 1917 ( C1)- 1920 ( H1)- 1.000000 0.000000 1.046000
1920 ( H1)- 1917 ( C1)- 1918 ( C2)- 1923 ( H4)- 3.000000 0.000000 0.627600
1920 ( H1)- 1917 ( C1)- 1918 ( C2)- 1924 ( H5)- 3.000000 0.000000 0.627600
1919 ( O1)- 1918 ( C2)- 1917 ( C1)- 1921 ( H2)- 3.000000 0.000000 0.000000
1919 ( O1)- 1918 ( C2)- 1917 ( C1)- 1921 ( H2)- 1.000000 0.000000 1.046000
1921 ( H2)- 1917 ( C1)- 1918 ( C2)- 1923 ( H4)- 3.000000 0.000000 0.627600
1921 ( H2)- 1917 ( C1)- 1918 ( C2)- 1924 ( H5)- 3.000000 0.000000 0.627600
1919 ( O1)- 1918 ( C2)- 1917 ( C1)- 1922 ( H3)- 3.000000 0.000000 0.000000
1919 ( O1)- 1918 ( C2)- 1917 ( C1)- 1922 ( H3)- 1.000000 0.000000 1.046000
1922 ( H3)- 1917 ( C1)- 1918 ( C2)- 1923 ( H4)- 3.000000 0.000000 0.627600
1922 ( H3)- 1917 ( C1)- 1918 ( C2)- 1924 ( H5)- 3.000000 0.000000 0.627600
1917 ( C1)- 1918 ( C2)- 1919 ( O1)- 1925 ( H6)- 3.000000 0.000000 0.669440
1917 ( C1)- 1918 ( C2)- 1919 ( O1)- 1925 ( H6)- 1.000000 0.000000 1.046000
1923 ( H4)- 1918 ( C2)- 1919 ( O1)- 1925 ( H6)- 3.000000 0.000000 0.697330
1924 ( H5)- 1918 ( C2)- 1919 ( O1)- 1925 ( H6)- 3.000000 0.000000 0.697330
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1929 ( H1)- 3.000000 0.000000 0.000000
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1929 ( H1)- 1.000000 0.000000 1.046000
1929 ( H1)- 1926 ( C1)- 1927 ( C2)- 1932 ( H4)- 3.000000 0.000000 0.627600
1929 ( H1)- 1926 ( C1)- 1927 ( C2)- 1933 ( H5)- 3.000000 0.000000 0.627600
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1930 ( H2)- 3.000000 0.000000 0.000000
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1930 ( H2)- 1.000000 0.000000 1.046000
1930 ( H2)- 1926 ( C1)- 1927 ( C2)- 1932 ( H4)- 3.000000 0.000000 0.627600
1930 ( H2)- 1926 ( C1)- 1927 ( C2)- 1933 ( H5)- 3.000000 0.000000 0.627600
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1931 ( H3)- 3.000000 0.000000 0.000000
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1931 ( H3)- 1.000000 0.000000 1.046000
1931 ( H3)- 1926 ( C1)- 1927 ( C2)- 1932 ( H4)- 3.000000 0.000000 0.627600
1931 ( H3)- 1926 ( C1)- 1927 ( C2)- 1933 ( H5)- 3.000000 0.000000 0.627600
1926 ( C1)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6)- 3.000000 0.000000 0.669440
1926 ( C1)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6)- 1.000000 0.000000 1.046000
1932 ( H4)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6)- 3.000000 0.000000 0.697330
1933 ( H5)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6)- 3.000000 0.000000 0.697330
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1938 ( H1)- 3.000000 0.000000 0.000000
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1938 ( H1)- 1.000000 0.000000 1.046000
1938 ( H1)- 1935 ( C1)- 1936 ( C2)- 1941 ( H4)- 3.000000 0.000000 0.627600
1938 ( H1)- 1935 ( C1)- 1936 ( C2)- 1942 ( H5)- 3.000000 0.000000 0.627600
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1939 ( H2)- 3.000000 0.000000 0.000000
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1939 ( H2)- 1.000000 0.000000 1.046000
1939 ( H2)- 1935 ( C1)- 1936 ( C2)- 1941 ( H4)- 3.000000 0.000000 0.627600
1939 ( H2)- 1935 ( C1)- 1936 ( C2)- 1942 ( H5)- 3.000000 0.000000 0.627600
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1940 ( H3)- 3.000000 0.000000 0.000000
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1940 ( H3)- 1.000000 0.000000 1.046000
1940 ( H3)- 1935 ( C1)- 1936 ( C2)- 1941 ( H4)- 3.000000 0.000000 0.627600
1940 ( H3)- 1935 ( C1)- 1936 ( C2)- 1942 ( H5)- 3.000000 0.000000 0.627600
1935 ( C1)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6)- 3.000000 0.000000 0.669440
1935 ( C1)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6)- 1.000000 0.000000 1.046000
1941 ( H4)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6)- 3.000000 0.000000 0.697330
1942 ( H5)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6)- 3.000000 0.000000 0.697330
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1947 ( H1)- 3.000000 0.000000 0.000000
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1947 ( H1)- 1.000000 0.000000 1.046000
1947 ( H1)- 1944 ( C1)- 1945 ( C2)- 1950 ( H4)- 3.000000 0.000000 0.627600
1947 ( H1)- 1944 ( C1)- 1945 ( C2)- 1951 ( H5)- 3.000000 0.000000 0.627600
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1948 ( H2)- 3.000000 0.000000 0.000000
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1948 ( H2)- 1.000000 0.000000 1.046000
1948 ( H2)- 1944 ( C1)- 1945 ( C2)- 1950 ( H4)- 3.000000 0.000000 0.627600
1948 ( H2)- 1944 ( C1)- 1945 ( C2)- 1951 ( H5)- 3.000000 0.000000 0.627600
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1949 ( H3)- 3.000000 0.000000 0.000000
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1949 ( H3)- 1.000000 0.000000 1.046000
1949 ( H3)- 1944 ( C1)- 1945 ( C2)- 1950 ( H4)- 3.000000 0.000000 0.627600
1949 ( H3)- 1944 ( C1)- 1945 ( C2)- 1951 ( H5)- 3.000000 0.000000 0.627600
1944 ( C1)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 3.000000 0.000000 0.669440
1944 ( C1)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 1.000000 0.000000 1.046000
1950 ( H4)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 3.000000 0.000000 0.697330
1951 ( H5)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6)- 3.000000 0.000000 0.697330
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1956 ( H1)- 3.000000 0.000000 0.000000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1956 ( H1)- 1.000000 0.000000 1.046000
1956 ( H1)- 1953 ( C1)- 1954 ( C2)- 1959 ( H4)- 3.000000 0.000000 0.627600
1956 ( H1)- 1953 ( C1)- 1954 ( C2)- 1960 ( H5)- 3.000000 0.000000 0.627600
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1957 ( H2)- 3.000000 0.000000 0.000000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1957 ( H2)- 1.000000 0.000000 1.046000
1957 ( H2)- 1953 ( C1)- 1954 ( C2)- 1959 ( H4)- 3.000000 0.000000 0.627600
1957 ( H2)- 1953 ( C1)- 1954 ( C2)- 1960 ( H5)- 3.000000 0.000000 0.627600
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1958 ( H3)- 3.000000 0.000000 0.000000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1958 ( H3)- 1.000000 0.000000 1.046000
1958 ( H3)- 1953 ( C1)- 1954 ( C2)- 1959 ( H4)- 3.000000 0.000000 0.627600
1958 ( H3)- 1953 ( C1)- 1954 ( C2)- 1960 ( H5)- 3.000000 0.000000 0.627600
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 3.000000 0.000000 0.669440
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 1.000000 0.000000 1.046000
1959 ( H4)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 3.000000 0.000000 0.697330
1960 ( H5)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6)- 3.000000 0.000000 0.697330
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1965 ( H1)- 3.000000 0.000000 0.000000
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1965 ( H1)- 1.000000 0.000000 1.046000
1965 ( H1)- 1962 ( C1)- 1963 ( C2)- 1968 ( H4)- 3.000000 0.000000 0.627600
1965 ( H1)- 1962 ( C1)- 1963 ( C2)- 1969 ( H5)- 3.000000 0.000000 0.627600
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1966 ( H2)- 3.000000 0.000000 0.000000
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1966 ( H2)- 1.000000 0.000000 1.046000
1966 ( H2)- 1962 ( C1)- 1963 ( C2)- 1968 ( H4)- 3.000000 0.000000 0.627600
1966 ( H2)- 1962 ( C1)- 1963 ( C2)- 1969 ( H5)- 3.000000 0.000000 0.627600
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1967 ( H3)- 3.000000 0.000000 0.000000
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1967 ( H3)- 1.000000 0.000000 1.046000
1967 ( H3)- 1962 ( C1)- 1963 ( C2)- 1968 ( H4)- 3.000000 0.000000 0.627600
1967 ( H3)- 1962 ( C1)- 1963 ( C2)- 1969 ( H5)- 3.000000 0.000000 0.627600
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 3.000000 0.000000 0.669440
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 1.000000 0.000000 1.046000
1968 ( H4)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 3.000000 0.000000 0.697330
1969 ( H5)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6)- 3.000000 0.000000 0.697330
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1974 ( H1)- 3.000000 0.000000 0.000000
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1974 ( H1)- 1.000000 0.000000 1.046000
1974 ( H1)- 1971 ( C1)- 1972 ( C2)- 1977 ( H4)- 3.000000 0.000000 0.627600
1974 ( H1)- 1971 ( C1)- 1972 ( C2)- 1978 ( H5)- 3.000000 0.000000 0.627600
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1975 ( H2)- 3.000000 0.000000 0.000000
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1975 ( H2)- 1.000000 0.000000 1.046000
1975 ( H2)- 1971 ( C1)- 1972 ( C2)- 1977 ( H4)- 3.000000 0.000000 0.627600
1975 ( H2)- 1971 ( C1)- 1972 ( C2)- 1978 ( H5)- 3.000000 0.000000 0.627600
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1976 ( H3)- 3.000000 0.000000 0.000000
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1976 ( H3)- 1.000000 0.000000 1.046000
1976 ( H3)- 1971 ( C1)- 1972 ( C2)- 1977 ( H4)- 3.000000 0.000000 0.627600
1976 ( H3)- 1971 ( C1)- 1972 ( C2)- 1978 ( H5)- 3.000000 0.000000 0.627600
1971 ( C1)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 3.000000 0.000000 0.669440
1971 ( C1)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 1.000000 0.000000 1.046000
1977 ( H4)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 3.000000 0.000000 0.697330
1978 ( H5)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6)- 3.000000 0.000000 0.697330
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1983 ( H1)- 3.000000 0.000000 0.000000
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1983 ( H1)- 1.000000 0.000000 1.046000
1983 ( H1)- 1980 ( C1)- 1981 ( C2)- 1986 ( H4)- 3.000000 0.000000 0.627600
1983 ( H1)- 1980 ( C1)- 1981 ( C2)- 1987 ( H5)- 3.000000 0.000000 0.627600
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1984 ( H2)- 3.000000 0.000000 0.000000
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1984 ( H2)- 1.000000 0.000000 1.046000
1984 ( H2)- 1980 ( C1)- 1981 ( C2)- 1986 ( H4)- 3.000000 0.000000 0.627600
1984 ( H2)- 1980 ( C1)- 1981 ( C2)- 1987 ( H5)- 3.000000 0.000000 0.627600
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1985 ( H3)- 3.000000 0.000000 0.000000
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1985 ( H3)- 1.000000 0.000000 1.046000
1985 ( H3)- 1980 ( C1)- 1981 ( C2)- 1986 ( H4)- 3.000000 0.000000 0.627600
1985 ( H3)- 1980 ( C1)- 1981 ( C2)- 1987 ( H5)- 3.000000 0.000000 0.627600
1980 ( C1)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 3.000000 0.000000 0.669440
1980 ( C1)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 1.000000 0.000000 1.046000
1986 ( H4)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 3.000000 0.000000 0.697330
1987 ( H5)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6)- 3.000000 0.000000 0.697330
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1992 ( H1)- 3.000000 0.000000 0.000000
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1992 ( H1)- 1.000000 0.000000 1.046000
1992 ( H1)- 1989 ( C1)- 1990 ( C2)- 1995 ( H4)- 3.000000 0.000000 0.627600
1992 ( H1)- 1989 ( C1)- 1990 ( C2)- 1996 ( H5)- 3.000000 0.000000 0.627600
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1995 ( H4)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6)- 3.000000 0.000000 0.697330
1996 ( H5)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6)- 3.000000 0.000000 0.697330
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2005 ( H5)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6)- 3.000000 0.000000 0.697330
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3001 ( H2)- 2997 ( C1)- 2998 ( C2)- 3003 ( H4)- 3.000000 0.000000 0.627600
3001 ( H2)- 2997 ( C1)- 2998 ( C2)- 3004 ( H5)- 3.000000 0.000000 0.627600
2999 ( O1)- 2998 ( C2)- 2997 ( C1)- 3002 ( H3)- 3.000000 0.000000 0.000000
2999 ( O1)- 2998 ( C2)- 2997 ( C1)- 3002 ( H3)- 1.000000 0.000000 1.046000
3002 ( H3)- 2997 ( C1)- 2998 ( C2)- 3003 ( H4)- 3.000000 0.000000 0.627600
3002 ( H3)- 2997 ( C1)- 2998 ( C2)- 3004 ( H5)- 3.000000 0.000000 0.627600
2997 ( C1)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6)- 3.000000 0.000000 0.669440
2997 ( C1)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6)- 1.000000 0.000000 1.046000
3003 ( H4)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6)- 3.000000 0.000000 0.697330
3004 ( H5)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6)- 3.000000 0.000000 0.697330
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3009 ( H1)- 3.000000 0.000000 0.000000
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3009 ( H1)- 1.000000 0.000000 1.046000
3009 ( H1)- 3006 ( C1)- 3007 ( C2)- 3012 ( H4)- 3.000000 0.000000 0.627600
3009 ( H1)- 3006 ( C1)- 3007 ( C2)- 3013 ( H5)- 3.000000 0.000000 0.627600
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3010 ( H2)- 3.000000 0.000000 0.000000
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3010 ( H2)- 1.000000 0.000000 1.046000
3010 ( H2)- 3006 ( C1)- 3007 ( C2)- 3012 ( H4)- 3.000000 0.000000 0.627600
3010 ( H2)- 3006 ( C1)- 3007 ( C2)- 3013 ( H5)- 3.000000 0.000000 0.627600
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3011 ( H3)- 3.000000 0.000000 0.000000
3008 ( O1)- 3007 ( C2)- 3006 ( C1)- 3011 ( H3)- 1.000000 0.000000 1.046000
3011 ( H3)- 3006 ( C1)- 3007 ( C2)- 3012 ( H4)- 3.000000 0.000000 0.627600
3011 ( H3)- 3006 ( C1)- 3007 ( C2)- 3013 ( H5)- 3.000000 0.000000 0.627600
3006 ( C1)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6)- 3.000000 0.000000 0.669440
3006 ( C1)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6)- 1.000000 0.000000 1.046000
3012 ( H4)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6)- 3.000000 0.000000 0.697330
3013 ( H5)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6)- 3.000000 0.000000 0.697330
Num (type) Num (type) Num (type) Num (type) per phase k0
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 3.000000 0.000000 0.753120
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 2.000000 180.000000 1.046000
1 ( C2)- 0 ( C1)- 5 ( C6)- 4 ( C5) - 1.000000 180.000000 0.836800
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 3.000000 0.000000 0.753120
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 2.000000 180.000000 1.046000
19 ( C2)- 18 ( C1)- 23 ( C6)- 22 ( C5) - 1.000000 180.000000 0.836800
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 3.000000 0.000000 0.753120
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 2.000000 180.000000 1.046000
37 ( C2)- 36 ( C1)- 41 ( C6)- 40 ( C5) - 1.000000 180.000000 0.836800
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5) - 3.000000 0.000000 0.753120
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5) - 2.000000 180.000000 1.046000
55 ( C2)- 54 ( C1)- 59 ( C6)- 58 ( C5) - 1.000000 180.000000 0.836800
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5) - 3.000000 0.000000 0.753120
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5) - 2.000000 180.000000 1.046000
73 ( C2)- 72 ( C1)- 77 ( C6)- 76 ( C5) - 1.000000 180.000000 0.836800
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5) - 3.000000 0.000000 0.753120
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5) - 2.000000 180.000000 1.046000
91 ( C2)- 90 ( C1)- 95 ( C6)- 94 ( C5) - 1.000000 180.000000 0.836800
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5) - 3.000000 0.000000 0.753120
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5) - 2.000000 180.000000 1.046000
109 ( C2)- 108 ( C1)- 113 ( C6)- 112 ( C5) - 1.000000 180.000000 0.836800
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4) - 3.000000 0.000000 0.753120
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4) - 2.000000 180.000000 1.046000
126 ( C1)- 127 ( C2)- 128 ( C3)- 129 ( C4) - 1.000000 180.000000 0.836800
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5) - 3.000000 0.000000 0.753120
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5) - 2.000000 180.000000 1.046000
145 ( C2)- 144 ( C1)- 149 ( C6)- 148 ( C5) - 1.000000 180.000000 0.836800
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5) - 3.000000 0.000000 0.753120
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5) - 2.000000 180.000000 1.046000
163 ( C2)- 162 ( C1)- 167 ( C6)- 166 ( C5) - 1.000000 180.000000 0.836800
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5) - 3.000000 0.000000 0.753120
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5) - 2.000000 180.000000 1.046000
181 ( C2)- 180 ( C1)- 185 ( C6)- 184 ( C5) - 1.000000 180.000000 0.836800
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5) - 3.000000 0.000000 0.753120
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5) - 2.000000 180.000000 1.046000
199 ( C2)- 198 ( C1)- 203 ( C6)- 202 ( C5) - 1.000000 180.000000 0.836800
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5) - 3.000000 0.000000 0.753120
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5) - 2.000000 180.000000 1.046000
217 ( C2)- 216 ( C1)- 221 ( C6)- 220 ( C5) - 1.000000 180.000000 0.836800
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5) - 3.000000 0.000000 0.753120
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5) - 2.000000 180.000000 1.046000
235 ( C2)- 234 ( C1)- 239 ( C6)- 238 ( C5) - 1.000000 180.000000 0.836800
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6) - 3.000000 0.000000 0.753120
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6) - 2.000000 180.000000 1.046000
254 ( C3)- 255 ( C4)- 256 ( C5)- 257 ( C6) - 1.000000 180.000000 0.836800
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5) - 3.000000 0.000000 0.753120
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5) - 2.000000 180.000000 1.046000
271 ( C2)- 270 ( C1)- 275 ( C6)- 274 ( C5) - 1.000000 180.000000 0.836800
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5) - 3.000000 0.000000 0.753120
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5) - 2.000000 180.000000 1.046000
289 ( C2)- 288 ( C1)- 293 ( C6)- 292 ( C5) - 1.000000 180.000000 0.836800
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5) - 3.000000 0.000000 0.753120
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5) - 2.000000 180.000000 1.046000
307 ( C2)- 306 ( C1)- 311 ( C6)- 310 ( C5) - 1.000000 180.000000 0.836800
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5) - 3.000000 0.000000 0.753120
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5) - 2.000000 180.000000 1.046000
325 ( C2)- 324 ( C1)- 329 ( C6)- 328 ( C5) - 1.000000 180.000000 0.836800
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5) - 3.000000 0.000000 0.753120
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5) - 2.000000 180.000000 1.046000
343 ( C2)- 342 ( C1)- 347 ( C6)- 346 ( C5) - 1.000000 180.000000 0.836800
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5) - 3.000000 0.000000 0.753120
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5) - 2.000000 180.000000 1.046000
361 ( C2)- 360 ( C1)- 365 ( C6)- 364 ( C5) - 1.000000 180.000000 0.836800
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5) - 3.000000 0.000000 0.753120
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5) - 2.000000 180.000000 1.046000
379 ( C2)- 378 ( C1)- 383 ( C6)- 382 ( C5) - 1.000000 180.000000 0.836800
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5) - 3.000000 0.000000 0.753120
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5) - 2.000000 180.000000 1.046000
397 ( C2)- 396 ( C1)- 401 ( C6)- 400 ( C5) - 1.000000 180.000000 0.836800
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4) - 3.000000 0.000000 0.753120
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4) - 2.000000 180.000000 1.046000
414 ( C1)- 415 ( C2)- 416 ( C3)- 417 ( C4) - 1.000000 180.000000 0.836800
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5) - 3.000000 0.000000 0.753120
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5) - 2.000000 180.000000 1.046000
433 ( C2)- 432 ( C1)- 437 ( C6)- 436 ( C5) - 1.000000 180.000000 0.836800
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5) - 3.000000 0.000000 0.753120
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5) - 2.000000 180.000000 1.046000
451 ( C2)- 450 ( C1)- 455 ( C6)- 454 ( C5) - 1.000000 180.000000 0.836800
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5) - 3.000000 0.000000 0.753120
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5) - 2.000000 180.000000 1.046000
469 ( C2)- 468 ( C1)- 473 ( C6)- 472 ( C5) - 1.000000 180.000000 0.836800
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5) - 3.000000 0.000000 0.753120
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5) - 2.000000 180.000000 1.046000
487 ( C2)- 486 ( C1)- 491 ( C6)- 490 ( C5) - 1.000000 180.000000 0.836800
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5) - 3.000000 0.000000 0.753120
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5) - 2.000000 180.000000 1.046000
505 ( C2)- 504 ( C1)- 509 ( C6)- 508 ( C5) - 1.000000 180.000000 0.836800
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5) - 3.000000 0.000000 0.753120
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5) - 2.000000 180.000000 1.046000
523 ( C2)- 522 ( C1)- 527 ( C6)- 526 ( C5) - 1.000000 180.000000 0.836800
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6) - 3.000000 0.000000 0.753120
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6) - 2.000000 180.000000 1.046000
542 ( C3)- 543 ( C4)- 544 ( C5)- 545 ( C6) - 1.000000 180.000000 0.836800
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5) - 3.000000 0.000000 0.753120
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5) - 2.000000 180.000000 1.046000
559 ( C2)- 558 ( C1)- 563 ( C6)- 562 ( C5) - 1.000000 180.000000 0.836800
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5) - 3.000000 0.000000 0.753120
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5) - 2.000000 180.000000 1.046000
577 ( C2)- 576 ( C1)- 581 ( C6)- 580 ( C5) - 1.000000 180.000000 0.836800
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5) - 3.000000 0.000000 0.753120
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5) - 2.000000 180.000000 1.046000
595 ( C2)- 594 ( C1)- 599 ( C6)- 598 ( C5) - 1.000000 180.000000 0.836800
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5) - 3.000000 0.000000 0.753120
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5) - 2.000000 180.000000 1.046000
613 ( C2)- 612 ( C1)- 617 ( C6)- 616 ( C5) - 1.000000 180.000000 0.836800
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5) - 3.000000 0.000000 0.753120
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5) - 2.000000 180.000000 1.046000
631 ( C2)- 630 ( C1)- 635 ( C6)- 634 ( C5) - 1.000000 180.000000 0.836800
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5) - 3.000000 0.000000 0.753120
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5) - 2.000000 180.000000 1.046000
649 ( C2)- 648 ( C1)- 653 ( C6)- 652 ( C5) - 1.000000 180.000000 0.836800
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5) - 3.000000 0.000000 0.753120
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5) - 2.000000 180.000000 1.046000
667 ( C2)- 666 ( C1)- 671 ( C6)- 670 ( C5) - 1.000000 180.000000 0.836800
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5) - 3.000000 0.000000 0.753120
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5) - 2.000000 180.000000 1.046000
685 ( C2)- 684 ( C1)- 689 ( C6)- 688 ( C5) - 1.000000 180.000000 0.836800
702 ( C1)- 703 ( C2)- 704 ( C3)- 705 ( C4) - 3.000000 0.000000 0.753120
702 ( C1)- 703 ( C2)- 704 ( C3)- 705 ( C4) - 2.000000 180.000000 1.046000
702 ( C1)- 703 ( C2)- 704 ( C3)- 705 ( C4) - 1.000000 180.000000 0.836800
721 ( C2)- 720 ( C1)- 725 ( C6)- 724 ( C5) - 3.000000 0.000000 0.753120
721 ( C2)- 720 ( C1)- 725 ( C6)- 724 ( C5) - 2.000000 180.000000 1.046000
721 ( C2)- 720 ( C1)- 725 ( C6)- 724 ( C5) - 1.000000 180.000000 0.836800
739 ( C2)- 738 ( C1)- 743 ( C6)- 742 ( C5) - 3.000000 0.000000 0.753120
739 ( C2)- 738 ( C1)- 743 ( C6)- 742 ( C5) - 2.000000 180.000000 1.046000
739 ( C2)- 738 ( C1)- 743 ( C6)- 742 ( C5) - 1.000000 180.000000 0.836800
757 ( C2)- 756 ( C1)- 761 ( C6)- 760 ( C5) - 3.000000 0.000000 0.753120
757 ( C2)- 756 ( C1)- 761 ( C6)- 760 ( C5) - 2.000000 180.000000 1.046000
757 ( C2)- 756 ( C1)- 761 ( C6)- 760 ( C5) - 1.000000 180.000000 0.836800
775 ( C2)- 774 ( C1)- 779 ( C6)- 778 ( C5) - 3.000000 0.000000 0.753120
775 ( C2)- 774 ( C1)- 779 ( C6)- 778 ( C5) - 2.000000 180.000000 1.046000
775 ( C2)- 774 ( C1)- 779 ( C6)- 778 ( C5) - 1.000000 180.000000 0.836800
793 ( C2)- 792 ( C1)- 797 ( C6)- 796 ( C5) - 3.000000 0.000000 0.753120
793 ( C2)- 792 ( C1)- 797 ( C6)- 796 ( C5) - 2.000000 180.000000 1.046000
793 ( C2)- 792 ( C1)- 797 ( C6)- 796 ( C5) - 1.000000 180.000000 0.836800
811 ( C2)- 810 ( C1)- 815 ( C6)- 814 ( C5) - 3.000000 0.000000 0.753120
811 ( C2)- 810 ( C1)- 815 ( C6)- 814 ( C5) - 2.000000 180.000000 1.046000
811 ( C2)- 810 ( C1)- 815 ( C6)- 814 ( C5) - 1.000000 180.000000 0.836800
830 ( C3)- 831 ( C4)- 832 ( C5)- 833 ( C6) - 3.000000 0.000000 0.753120
830 ( C3)- 831 ( C4)- 832 ( C5)- 833 ( C6) - 2.000000 180.000000 1.046000
830 ( C3)- 831 ( C4)- 832 ( C5)- 833 ( C6) - 1.000000 180.000000 0.836800
847 ( C2)- 846 ( C1)- 851 ( C6)- 850 ( C5) - 3.000000 0.000000 0.753120
847 ( C2)- 846 ( C1)- 851 ( C6)- 850 ( C5) - 2.000000 180.000000 1.046000
847 ( C2)- 846 ( C1)- 851 ( C6)- 850 ( C5) - 1.000000 180.000000 0.836800
865 ( C2)- 864 ( C1)- 869 ( C6)- 868 ( C5) - 3.000000 0.000000 0.753120
865 ( C2)- 864 ( C1)- 869 ( C6)- 868 ( C5) - 2.000000 180.000000 1.046000
865 ( C2)- 864 ( C1)- 869 ( C6)- 868 ( C5) - 1.000000 180.000000 0.836800
883 ( C2)- 882 ( C1)- 887 ( C6)- 886 ( C5) - 3.000000 0.000000 0.753120
883 ( C2)- 882 ( C1)- 887 ( C6)- 886 ( C5) - 2.000000 180.000000 1.046000
883 ( C2)- 882 ( C1)- 887 ( C6)- 886 ( C5) - 1.000000 180.000000 0.836800
901 ( C2)- 900 ( C1)- 905 ( C6)- 904 ( C5) - 3.000000 0.000000 0.753120
901 ( C2)- 900 ( C1)- 905 ( C6)- 904 ( C5) - 2.000000 180.000000 1.046000
901 ( C2)- 900 ( C1)- 905 ( C6)- 904 ( C5) - 1.000000 180.000000 0.836800
919 ( C2)- 918 ( C1)- 923 ( C6)- 922 ( C5) - 3.000000 0.000000 0.753120
919 ( C2)- 918 ( C1)- 923 ( C6)- 922 ( C5) - 2.000000 180.000000 1.046000
919 ( C2)- 918 ( C1)- 923 ( C6)- 922 ( C5) - 1.000000 180.000000 0.836800
937 ( C2)- 936 ( C1)- 941 ( C6)- 940 ( C5) - 3.000000 0.000000 0.753120
937 ( C2)- 936 ( C1)- 941 ( C6)- 940 ( C5) - 2.000000 180.000000 1.046000
937 ( C2)- 936 ( C1)- 941 ( C6)- 940 ( C5) - 1.000000 180.000000 0.836800
955 ( C2)- 954 ( C1)- 959 ( C6)- 958 ( C5) - 3.000000 0.000000 0.753120
955 ( C2)- 954 ( C1)- 959 ( C6)- 958 ( C5) - 2.000000 180.000000 1.046000
955 ( C2)- 954 ( C1)- 959 ( C6)- 958 ( C5) - 1.000000 180.000000 0.836800
973 ( C2)- 972 ( C1)- 977 ( C6)- 976 ( C5) - 3.000000 0.000000 0.753120
973 ( C2)- 972 ( C1)- 977 ( C6)- 976 ( C5) - 2.000000 180.000000 1.046000
973 ( C2)- 972 ( C1)- 977 ( C6)- 976 ( C5) - 1.000000 180.000000 0.836800
990 ( C1)- 991 ( C2)- 992 ( C3)- 993 ( C4) - 3.000000 0.000000 0.753120
990 ( C1)- 991 ( C2)- 992 ( C3)- 993 ( C4) - 2.000000 180.000000 1.046000
990 ( C1)- 991 ( C2)- 992 ( C3)- 993 ( C4) - 1.000000 180.000000 0.836800
1009 ( C2)- 1008 ( C1)- 1013 ( C6)- 1012 ( C5) - 3.000000 0.000000 0.753120
1009 ( C2)- 1008 ( C1)- 1013 ( C6)- 1012 ( C5) - 2.000000 180.000000 1.046000
1009 ( C2)- 1008 ( C1)- 1013 ( C6)- 1012 ( C5) - 1.000000 180.000000 0.836800
1027 ( C2)- 1026 ( C1)- 1031 ( C6)- 1030 ( C5) - 3.000000 0.000000 0.753120
1027 ( C2)- 1026 ( C1)- 1031 ( C6)- 1030 ( C5) - 2.000000 180.000000 1.046000
1027 ( C2)- 1026 ( C1)- 1031 ( C6)- 1030 ( C5) - 1.000000 180.000000 0.836800
1045 ( C2)- 1044 ( C1)- 1049 ( C6)- 1048 ( C5) - 3.000000 0.000000 0.753120
1045 ( C2)- 1044 ( C1)- 1049 ( C6)- 1048 ( C5) - 2.000000 180.000000 1.046000
1045 ( C2)- 1044 ( C1)- 1049 ( C6)- 1048 ( C5) - 1.000000 180.000000 0.836800
1063 ( C2)- 1062 ( C1)- 1067 ( C6)- 1066 ( C5) - 3.000000 0.000000 0.753120
1063 ( C2)- 1062 ( C1)- 1067 ( C6)- 1066 ( C5) - 2.000000 180.000000 1.046000
1063 ( C2)- 1062 ( C1)- 1067 ( C6)- 1066 ( C5) - 1.000000 180.000000 0.836800
1081 ( C2)- 1080 ( C1)- 1085 ( C6)- 1084 ( C5) - 3.000000 0.000000 0.753120
1081 ( C2)- 1080 ( C1)- 1085 ( C6)- 1084 ( C5) - 2.000000 180.000000 1.046000
1081 ( C2)- 1080 ( C1)- 1085 ( C6)- 1084 ( C5) - 1.000000 180.000000 0.836800
1099 ( C2)- 1098 ( C1)- 1103 ( C6)- 1102 ( C5) - 3.000000 0.000000 0.753120
1099 ( C2)- 1098 ( C1)- 1103 ( C6)- 1102 ( C5) - 2.000000 180.000000 1.046000
1099 ( C2)- 1098 ( C1)- 1103 ( C6)- 1102 ( C5) - 1.000000 180.000000 0.836800
1118 ( C3)- 1119 ( C4)- 1120 ( C5)- 1121 ( C6) - 3.000000 0.000000 0.753120
1118 ( C3)- 1119 ( C4)- 1120 ( C5)- 1121 ( C6) - 2.000000 180.000000 1.046000
1118 ( C3)- 1119 ( C4)- 1120 ( C5)- 1121 ( C6) - 1.000000 180.000000 0.836800
1135 ( C2)- 1134 ( C1)- 1139 ( C6)- 1138 ( C5) - 3.000000 0.000000 0.753120
1135 ( C2)- 1134 ( C1)- 1139 ( C6)- 1138 ( C5) - 2.000000 180.000000 1.046000
1135 ( C2)- 1134 ( C1)- 1139 ( C6)- 1138 ( C5) - 1.000000 180.000000 0.836800
1153 ( C2)- 1152 ( C1)- 1157 ( C6)- 1156 ( C5) - 3.000000 0.000000 0.753120
1153 ( C2)- 1152 ( C1)- 1157 ( C6)- 1156 ( C5) - 2.000000 180.000000 1.046000
1153 ( C2)- 1152 ( C1)- 1157 ( C6)- 1156 ( C5) - 1.000000 180.000000 0.836800
1171 ( C2)- 1170 ( C1)- 1175 ( C6)- 1174 ( C5) - 3.000000 0.000000 0.753120
1171 ( C2)- 1170 ( C1)- 1175 ( C6)- 1174 ( C5) - 2.000000 180.000000 1.046000
1171 ( C2)- 1170 ( C1)- 1175 ( C6)- 1174 ( C5) - 1.000000 180.000000 0.836800
1189 ( C2)- 1188 ( C1)- 1193 ( C6)- 1192 ( C5) - 3.000000 0.000000 0.753120
1189 ( C2)- 1188 ( C1)- 1193 ( C6)- 1192 ( C5) - 2.000000 180.000000 1.046000
1189 ( C2)- 1188 ( C1)- 1193 ( C6)- 1192 ( C5) - 1.000000 180.000000 0.836800
1207 ( C2)- 1206 ( C1)- 1211 ( C6)- 1210 ( C5) - 3.000000 0.000000 0.753120
1207 ( C2)- 1206 ( C1)- 1211 ( C6)- 1210 ( C5) - 2.000000 180.000000 1.046000
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1829 ( O1)- 1828 ( C2)- 1827 ( C1)- 1831 ( H2) - 1.000000 0.000000 1.046000
1838 ( O1)- 1837 ( C2)- 1836 ( C1)- 1840 ( H2) - 3.000000 0.000000 0.000000
1838 ( O1)- 1837 ( C2)- 1836 ( C1)- 1840 ( H2) - 1.000000 0.000000 1.046000
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1856 ( O1)- 1855 ( C2)- 1854 ( C1)- 1858 ( H2) - 3.000000 0.000000 0.000000
1856 ( O1)- 1855 ( C2)- 1854 ( C1)- 1858 ( H2) - 1.000000 0.000000 1.046000
1865 ( O1)- 1864 ( C2)- 1863 ( C1)- 1867 ( H2) - 3.000000 0.000000 0.000000
1865 ( O1)- 1864 ( C2)- 1863 ( C1)- 1867 ( H2) - 1.000000 0.000000 1.046000
1874 ( O1)- 1873 ( C2)- 1872 ( C1)- 1876 ( H2) - 3.000000 0.000000 0.000000
1874 ( O1)- 1873 ( C2)- 1872 ( C1)- 1876 ( H2) - 1.000000 0.000000 1.046000
1883 ( O1)- 1882 ( C2)- 1881 ( C1)- 1885 ( H2) - 3.000000 0.000000 0.000000
1883 ( O1)- 1882 ( C2)- 1881 ( C1)- 1885 ( H2) - 1.000000 0.000000 1.046000
1892 ( O1)- 1891 ( C2)- 1890 ( C1)- 1894 ( H2) - 3.000000 0.000000 0.000000
1892 ( O1)- 1891 ( C2)- 1890 ( C1)- 1894 ( H2) - 1.000000 0.000000 1.046000
1901 ( O1)- 1900 ( C2)- 1899 ( C1)- 1903 ( H2) - 3.000000 0.000000 0.000000
1901 ( O1)- 1900 ( C2)- 1899 ( C1)- 1903 ( H2) - 1.000000 0.000000 1.046000
1910 ( O1)- 1909 ( C2)- 1908 ( C1)- 1912 ( H2) - 3.000000 0.000000 0.000000
1910 ( O1)- 1909 ( C2)- 1908 ( C1)- 1912 ( H2) - 1.000000 0.000000 1.046000
1919 ( O1)- 1918 ( C2)- 1917 ( C1)- 1921 ( H2) - 3.000000 0.000000 0.000000
1919 ( O1)- 1918 ( C2)- 1917 ( C1)- 1921 ( H2) - 1.000000 0.000000 1.046000
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1930 ( H2) - 3.000000 0.000000 0.000000
1928 ( O1)- 1927 ( C2)- 1926 ( C1)- 1930 ( H2) - 1.000000 0.000000 1.046000
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1939 ( H2) - 3.000000 0.000000 0.000000
1937 ( O1)- 1936 ( C2)- 1935 ( C1)- 1939 ( H2) - 1.000000 0.000000 1.046000
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1948 ( H2) - 3.000000 0.000000 0.000000
1946 ( O1)- 1945 ( C2)- 1944 ( C1)- 1948 ( H2) - 1.000000 0.000000 1.046000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1957 ( H2) - 3.000000 0.000000 0.000000
1955 ( O1)- 1954 ( C2)- 1953 ( C1)- 1957 ( H2) - 1.000000 0.000000 1.046000
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1966 ( H2) - 3.000000 0.000000 0.000000
1964 ( O1)- 1963 ( C2)- 1962 ( C1)- 1966 ( H2) - 1.000000 0.000000 1.046000
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1975 ( H2) - 3.000000 0.000000 0.000000
1973 ( O1)- 1972 ( C2)- 1971 ( C1)- 1975 ( H2) - 1.000000 0.000000 1.046000
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1985 ( H3) - 3.000000 0.000000 0.000000
1982 ( O1)- 1981 ( C2)- 1980 ( C1)- 1985 ( H3) - 1.000000 0.000000 1.046000
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1993 ( H2) - 3.000000 0.000000 0.000000
1991 ( O1)- 1990 ( C2)- 1989 ( C1)- 1993 ( H2) - 1.000000 0.000000 1.046000
2000 ( O1)- 1999 ( C2)- 1998 ( C1)- 2002 ( H2) - 3.000000 0.000000 0.000000
2000 ( O1)- 1999 ( C2)- 1998 ( C1)- 2002 ( H2) - 1.000000 0.000000 1.046000
2009 ( O1)- 2008 ( C2)- 2007 ( C1)- 2011 ( H2) - 3.000000 0.000000 0.000000
2009 ( O1)- 2008 ( C2)- 2007 ( C1)- 2011 ( H2) - 1.000000 0.000000 1.046000
2018 ( O1)- 2017 ( C2)- 2016 ( C1)- 2020 ( H2) - 3.000000 0.000000 0.000000
2018 ( O1)- 2017 ( C2)- 2016 ( C1)- 2020 ( H2) - 1.000000 0.000000 1.046000
2027 ( O1)- 2026 ( C2)- 2025 ( C1)- 2029 ( H2) - 3.000000 0.000000 0.000000
2027 ( O1)- 2026 ( C2)- 2025 ( C1)- 2029 ( H2) - 1.000000 0.000000 1.046000
2036 ( O1)- 2035 ( C2)- 2034 ( C1)- 2038 ( H2) - 3.000000 0.000000 0.000000
2036 ( O1)- 2035 ( C2)- 2034 ( C1)- 2038 ( H2) - 1.000000 0.000000 1.046000
2045 ( O1)- 2044 ( C2)- 2043 ( C1)- 2046 ( H1) - 3.000000 0.000000 0.000000
2045 ( O1)- 2044 ( C2)- 2043 ( C1)- 2046 ( H1) - 1.000000 0.000000 1.046000
2054 ( O1)- 2053 ( C2)- 2052 ( C1)- 2056 ( H2) - 3.000000 0.000000 0.000000
2054 ( O1)- 2053 ( C2)- 2052 ( C1)- 2056 ( H2) - 1.000000 0.000000 1.046000
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1926 ( C1)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6) - 3.000000 0.000000 0.669440
1926 ( C1)- 1927 ( C2)- 1928 ( O1)- 1934 ( H6) - 1.000000 0.000000 1.046000
1935 ( C1)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6) - 3.000000 0.000000 0.669440
1935 ( C1)- 1936 ( C2)- 1937 ( O1)- 1943 ( H6) - 1.000000 0.000000 1.046000
1944 ( C1)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6) - 3.000000 0.000000 0.669440
1944 ( C1)- 1945 ( C2)- 1946 ( O1)- 1952 ( H6) - 1.000000 0.000000 1.046000
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6) - 3.000000 0.000000 0.669440
1953 ( C1)- 1954 ( C2)- 1955 ( O1)- 1961 ( H6) - 1.000000 0.000000 1.046000
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6) - 3.000000 0.000000 0.669440
1962 ( C1)- 1963 ( C2)- 1964 ( O1)- 1970 ( H6) - 1.000000 0.000000 1.046000
1971 ( C1)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6) - 3.000000 0.000000 0.669440
1971 ( C1)- 1972 ( C2)- 1973 ( O1)- 1979 ( H6) - 1.000000 0.000000 1.046000
1980 ( C1)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6) - 3.000000 0.000000 0.669440
1980 ( C1)- 1981 ( C2)- 1982 ( O1)- 1988 ( H6) - 1.000000 0.000000 1.046000
1989 ( C1)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6) - 3.000000 0.000000 0.669440
1989 ( C1)- 1990 ( C2)- 1991 ( O1)- 1997 ( H6) - 1.000000 0.000000 1.046000
1998 ( C1)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6) - 3.000000 0.000000 0.669440
1998 ( C1)- 1999 ( C2)- 2000 ( O1)- 2006 ( H6) - 1.000000 0.000000 1.046000
2007 ( C1)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6) - 3.000000 0.000000 0.669440
2007 ( C1)- 2008 ( C2)- 2009 ( O1)- 2015 ( H6) - 1.000000 0.000000 1.046000
2016 ( C1)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6) - 3.000000 0.000000 0.669440
2016 ( C1)- 2017 ( C2)- 2018 ( O1)- 2024 ( H6) - 1.000000 0.000000 1.046000
2025 ( C1)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6) - 3.000000 0.000000 0.669440
2025 ( C1)- 2026 ( C2)- 2027 ( O1)- 2033 ( H6) - 1.000000 0.000000 1.046000
2034 ( C1)- 2035 ( C2)- 2036 ( O1)- 2042 ( H6) - 3.000000 0.000000 0.669440
2034 ( C1)- 2035 ( C2)- 2036 ( O1)- 2042 ( H6) - 1.000000 0.000000 1.046000
2043 ( C1)- 2044 ( C2)- 2045 ( O1)- 2051 ( H6) - 3.000000 0.000000 0.669440
2043 ( C1)- 2044 ( C2)- 2045 ( O1)- 2051 ( H6) - 1.000000 0.000000 1.046000
2052 ( C1)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6) - 3.000000 0.000000 0.669440
2052 ( C1)- 2053 ( C2)- 2054 ( O1)- 2060 ( H6) - 1.000000 0.000000 1.046000
2061 ( C1)- 2062 ( C2)- 2063 ( O1)- 2069 ( H6) - 3.000000 0.000000 0.669440
2061 ( C1)- 2062 ( C2)- 2063 ( O1)- 2069 ( H6) - 1.000000 0.000000 1.046000
2070 ( C1)- 2071 ( C2)- 2072 ( O1)- 2078 ( H6) - 3.000000 0.000000 0.669440
2070 ( C1)- 2071 ( C2)- 2072 ( O1)- 2078 ( H6) - 1.000000 0.000000 1.046000
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2088 ( C1)- 2089 ( C2)- 2090 ( O1)- 2096 ( H6) - 3.000000 0.000000 0.669440
2088 ( C1)- 2089 ( C2)- 2090 ( O1)- 2096 ( H6) - 1.000000 0.000000 1.046000
2097 ( C1)- 2098 ( C2)- 2099 ( O1)- 2105 ( H6) - 3.000000 0.000000 0.669440
2097 ( C1)- 2098 ( C2)- 2099 ( O1)- 2105 ( H6) - 1.000000 0.000000 1.046000
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2212 ( H5)- 2206 ( C2)- 2207 ( O1)- 2213 ( H6) - 3.000000 0.000000 0.697333
2221 ( H5)- 2215 ( C2)- 2216 ( O1)- 2222 ( H6) - 3.000000 0.000000 0.697333
2230 ( H5)- 2224 ( C2)- 2225 ( O1)- 2231 ( H6) - 3.000000 0.000000 0.697333
2239 ( H5)- 2233 ( C2)- 2234 ( O1)- 2240 ( H6) - 3.000000 0.000000 0.697333
2248 ( H5)- 2242 ( C2)- 2243 ( O1)- 2249 ( H6) - 3.000000 0.000000 0.697333
2257 ( H5)- 2251 ( C2)- 2252 ( O1)- 2258 ( H6) - 3.000000 0.000000 0.697333
2266 ( H5)- 2260 ( C2)- 2261 ( O1)- 2267 ( H6) - 3.000000 0.000000 0.697333
2275 ( H5)- 2269 ( C2)- 2270 ( O1)- 2276 ( H6) - 3.000000 0.000000 0.697333
2284 ( H5)- 2278 ( C2)- 2279 ( O1)- 2285 ( H6) - 3.000000 0.000000 0.697333
2293 ( H5)- 2287 ( C2)- 2288 ( O1)- 2294 ( H6) - 3.000000 0.000000 0.697333
2302 ( H5)- 2296 ( C2)- 2297 ( O1)- 2303 ( H6) - 3.000000 0.000000 0.697333
2311 ( H5)- 2305 ( C2)- 2306 ( O1)- 2312 ( H6) - 3.000000 0.000000 0.697333
2320 ( H5)- 2314 ( C2)- 2315 ( O1)- 2321 ( H6) - 3.000000 0.000000 0.697333
2329 ( H5)- 2323 ( C2)- 2324 ( O1)- 2330 ( H6) - 3.000000 0.000000 0.697333
2338 ( H5)- 2332 ( C2)- 2333 ( O1)- 2339 ( H6) - 3.000000 0.000000 0.697333
2347 ( H5)- 2341 ( C2)- 2342 ( O1)- 2348 ( H6) - 3.000000 0.000000 0.697333
2356 ( H5)- 2350 ( C2)- 2351 ( O1)- 2357 ( H6) - 3.000000 0.000000 0.697333
2365 ( H5)- 2359 ( C2)- 2360 ( O1)- 2366 ( H6) - 3.000000 0.000000 0.697333
2374 ( H5)- 2368 ( C2)- 2369 ( O1)- 2375 ( H6) - 3.000000 0.000000 0.697333
2383 ( H5)- 2377 ( C2)- 2378 ( O1)- 2384 ( H6) - 3.000000 0.000000 0.697333
2392 ( H5)- 2386 ( C2)- 2387 ( O1)- 2393 ( H6) - 3.000000 0.000000 0.697333
2401 ( H5)- 2395 ( C2)- 2396 ( O1)- 2402 ( H6) - 3.000000 0.000000 0.697333
2410 ( H5)- 2404 ( C2)- 2405 ( O1)- 2411 ( H6) - 3.000000 0.000000 0.697333
2419 ( H5)- 2413 ( C2)- 2414 ( O1)- 2420 ( H6) - 3.000000 0.000000 0.697333
2428 ( H5)- 2422 ( C2)- 2423 ( O1)- 2429 ( H6) - 3.000000 0.000000 0.697333
2437 ( H5)- 2431 ( C2)- 2432 ( O1)- 2438 ( H6) - 3.000000 0.000000 0.697333
2446 ( H5)- 2440 ( C2)- 2441 ( O1)- 2447 ( H6) - 3.000000 0.000000 0.697333
2455 ( H5)- 2449 ( C2)- 2450 ( O1)- 2456 ( H6) - 3.000000 0.000000 0.697333
2463 ( H4)- 2458 ( C2)- 2459 ( O1)- 2465 ( H6) - 3.000000 0.000000 0.697333
2473 ( H5)- 2467 ( C2)- 2468 ( O1)- 2474 ( H6) - 3.000000 0.000000 0.697333
2482 ( H5)- 2476 ( C2)- 2477 ( O1)- 2483 ( H6) - 3.000000 0.000000 0.697333
2491 ( H5)- 2485 ( C2)- 2486 ( O1)- 2492 ( H6) - 3.000000 0.000000 0.697333
2500 ( H5)- 2494 ( C2)- 2495 ( O1)- 2501 ( H6) - 3.000000 0.000000 0.697333
2509 ( H5)- 2503 ( C2)- 2504 ( O1)- 2510 ( H6) - 3.000000 0.000000 0.697333
2518 ( H5)- 2512 ( C2)- 2513 ( O1)- 2519 ( H6) - 3.000000 0.000000 0.697333
2527 ( H5)- 2521 ( C2)- 2522 ( O1)- 2528 ( H6) - 3.000000 0.000000 0.697333
2536 ( H5)- 2530 ( C2)- 2531 ( O1)- 2537 ( H6) - 3.000000 0.000000 0.697333
2545 ( H5)- 2539 ( C2)- 2540 ( O1)- 2546 ( H6) - 3.000000 0.000000 0.697333
2554 ( H5)- 2548 ( C2)- 2549 ( O1)- 2555 ( H6) - 3.000000 0.000000 0.697333
2563 ( H5)- 2557 ( C2)- 2558 ( O1)- 2564 ( H6) - 3.000000 0.000000 0.697333
2572 ( H5)- 2566 ( C2)- 2567 ( O1)- 2573 ( H6) - 3.000000 0.000000 0.697333
2581 ( H5)- 2575 ( C2)- 2576 ( O1)- 2582 ( H6) - 3.000000 0.000000 0.697333
2590 ( H5)- 2584 ( C2)- 2585 ( O1)- 2591 ( H6) - 3.000000 0.000000 0.697333
2599 ( H5)- 2593 ( C2)- 2594 ( O1)- 2600 ( H6) - 3.000000 0.000000 0.697333
2608 ( H5)- 2602 ( C2)- 2603 ( O1)- 2609 ( H6) - 3.000000 0.000000 0.697333
2617 ( H5)- 2611 ( C2)- 2612 ( O1)- 2618 ( H6) - 3.000000 0.000000 0.697333
2626 ( H5)- 2620 ( C2)- 2621 ( O1)- 2627 ( H6) - 3.000000 0.000000 0.697333
2635 ( H5)- 2629 ( C2)- 2630 ( O1)- 2636 ( H6) - 3.000000 0.000000 0.697333
2644 ( H5)- 2638 ( C2)- 2639 ( O1)- 2645 ( H6) - 3.000000 0.000000 0.697333
2653 ( H5)- 2647 ( C2)- 2648 ( O1)- 2654 ( H6) - 3.000000 0.000000 0.697333
2662 ( H5)- 2656 ( C2)- 2657 ( O1)- 2663 ( H6) - 3.000000 0.000000 0.697333
2671 ( H5)- 2665 ( C2)- 2666 ( O1)- 2672 ( H6) - 3.000000 0.000000 0.697333
2680 ( H5)- 2674 ( C2)- 2675 ( O1)- 2681 ( H6) - 3.000000 0.000000 0.697333
2689 ( H5)- 2683 ( C2)- 2684 ( O1)- 2690 ( H6) - 3.000000 0.000000 0.697333
2698 ( H5)- 2692 ( C2)- 2693 ( O1)- 2699 ( H6) - 3.000000 0.000000 0.697333
2707 ( H5)- 2701 ( C2)- 2702 ( O1)- 2708 ( H6) - 3.000000 0.000000 0.697333
2716 ( H5)- 2710 ( C2)- 2711 ( O1)- 2717 ( H6) - 3.000000 0.000000 0.697333
2725 ( H5)- 2719 ( C2)- 2720 ( O1)- 2726 ( H6) - 3.000000 0.000000 0.697333
2734 ( H5)- 2728 ( C2)- 2729 ( O1)- 2735 ( H6) - 3.000000 0.000000 0.697333
2743 ( H5)- 2737 ( C2)- 2738 ( O1)- 2744 ( H6) - 3.000000 0.000000 0.697333
2751 ( H4)- 2746 ( C2)- 2747 ( O1)- 2753 ( H6) - 3.000000 0.000000 0.697333
2761 ( H5)- 2755 ( C2)- 2756 ( O1)- 2762 ( H6) - 3.000000 0.000000 0.697333
2770 ( H5)- 2764 ( C2)- 2765 ( O1)- 2771 ( H6) - 3.000000 0.000000 0.697333
2779 ( H5)- 2773 ( C2)- 2774 ( O1)- 2780 ( H6) - 3.000000 0.000000 0.697333
2788 ( H5)- 2782 ( C2)- 2783 ( O1)- 2789 ( H6) - 3.000000 0.000000 0.697333
2797 ( H5)- 2791 ( C2)- 2792 ( O1)- 2798 ( H6) - 3.000000 0.000000 0.697333
2806 ( H5)- 2800 ( C2)- 2801 ( O1)- 2807 ( H6) - 3.000000 0.000000 0.697333
2815 ( H5)- 2809 ( C2)- 2810 ( O1)- 2816 ( H6) - 3.000000 0.000000 0.697333
2824 ( H5)- 2818 ( C2)- 2819 ( O1)- 2825 ( H6) - 3.000000 0.000000 0.697333
2833 ( H5)- 2827 ( C2)- 2828 ( O1)- 2834 ( H6) - 3.000000 0.000000 0.697333
2842 ( H5)- 2836 ( C2)- 2837 ( O1)- 2843 ( H6) - 3.000000 0.000000 0.697333
2851 ( H5)- 2845 ( C2)- 2846 ( O1)- 2852 ( H6) - 3.000000 0.000000 0.697333
2860 ( H5)- 2854 ( C2)- 2855 ( O1)- 2861 ( H6) - 3.000000 0.000000 0.697333
2869 ( H5)- 2863 ( C2)- 2864 ( O1)- 2870 ( H6) - 3.000000 0.000000 0.697333
2878 ( H5)- 2872 ( C2)- 2873 ( O1)- 2879 ( H6) - 3.000000 0.000000 0.697333
2887 ( H5)- 2881 ( C2)- 2882 ( O1)- 2888 ( H6) - 3.000000 0.000000 0.697333
2896 ( H5)- 2890 ( C2)- 2891 ( O1)- 2897 ( H6) - 3.000000 0.000000 0.697333
2905 ( H5)- 2899 ( C2)- 2900 ( O1)- 2906 ( H6) - 3.000000 0.000000 0.697333
2914 ( H5)- 2908 ( C2)- 2909 ( O1)- 2915 ( H6) - 3.000000 0.000000 0.697333
2923 ( H5)- 2917 ( C2)- 2918 ( O1)- 2924 ( H6) - 3.000000 0.000000 0.697333
2932 ( H5)- 2926 ( C2)- 2927 ( O1)- 2933 ( H6) - 3.000000 0.000000 0.697333
2941 ( H5)- 2935 ( C2)- 2936 ( O1)- 2942 ( H6) - 3.000000 0.000000 0.697333
2950 ( H5)- 2944 ( C2)- 2945 ( O1)- 2951 ( H6) - 3.000000 0.000000 0.697333
2959 ( H5)- 2953 ( C2)- 2954 ( O1)- 2960 ( H6) - 3.000000 0.000000 0.697333
2968 ( H5)- 2962 ( C2)- 2963 ( O1)- 2969 ( H6) - 3.000000 0.000000 0.697333
2977 ( H5)- 2971 ( C2)- 2972 ( O1)- 2978 ( H6) - 3.000000 0.000000 0.697333
2986 ( H5)- 2980 ( C2)- 2981 ( O1)- 2987 ( H6) - 3.000000 0.000000 0.697333
2995 ( H5)- 2989 ( C2)- 2990 ( O1)- 2996 ( H6) - 3.000000 0.000000 0.697333
3004 ( H5)- 2998 ( C2)- 2999 ( O1)- 3005 ( H6) - 3.000000 0.000000 0.697333
3013 ( H5)- 3007 ( C2)- 3008 ( O1)- 3014 ( H6) - 3.000000 0.000000 0.697333
Energy of AMBER system: 53054.27680707869 kJ/mol
Energy of SMIRNOFF system: 53054.2780813562 kJ/mol
Components of AMBER system:
bond: 178.08890692084566 kJ/mol
angle: 458.3538583829464 kJ/mol
nb: 50821.9782801907 kJ/mol
torsion: 1595.8557615842005 kJ/mol
Components of SMIRNOFF system:
bond: 178.08890692084418 kJ/mol
angle: 458.3538624897484 kJ/mol
nb: 50821.97954989955 kJ/mol
torsion: 1595.8557620460572 kJ/mol
In [8]:
# NBVAL_SKIP
# Amber system
parm = parmed.load_file('out.prmtop', 'out.crd')
print(parmed.openmm.energy_decomposition_system(parm, parm.createSystem()))
# Gromacs system for cross-checking
top = parmed.gromacs.GromacsTopologyFile('out2.top')
top.positions = parm.positions
print(parmed.openmm.energy_decomposition_system(top, top.createSystem()))
[('HarmonicBondForce', 42.564366981529595), ('HarmonicAngleForce', 109.54929960189996), ('PeriodicTorsionForce', 381.41868462924975), ('NonbondedForce', 12146.742154571653), ('CMMotionRemover', 0.0)]
[('HarmonicBondForce', 42.564366986426606), ('HarmonicAngleForce', 109.5492997853153), ('PeriodicTorsionForce', 381.4186855481072), ('NonbondedForce', 12146.749589588657), ('CMMotionRemover', 0.0)]
In [ ]:
Content source: open-forcefield-group/openforcefield
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