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 
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1998 ( C1)- 1999 ( C2)- 	 2000 ( O1)- 	 2006 ( H6)- 	 1.000000 	 0.000000 	 1.046000 
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2994 ( H4)- 2989 ( C2)- 	 2990 ( O1)- 	 2996 ( H6)- 	 3.000000 	 0.000000 	 0.697333 
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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 
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1789 ( H5)- 1783 ( C2)- 	 1784 ( O1)- 	 1790 ( H6)- 	 3.000000 	 0.000000 	 0.697333 
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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 
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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 
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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 
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2257 ( H5)- 2251 ( C2)- 	 2252 ( O1)- 	 2258 ( H6)- 	 3.000000 	 0.000000 	 0.697333 
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2284 ( H5)- 2278 ( C2)- 	 2279 ( O1)- 	 2285 ( H6)- 	 3.000000 	 0.000000 	 0.697333 
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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 
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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 
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2995 ( H5)- 2989 ( C2)- 	 2990 ( O1)- 	 2996 ( H6)- 	 3.000000 	 0.000000 	 0.697333 
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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 
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