# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 17:02:58 2020
#   Inital geometry file: a 254 line input string
#   Ligand name: methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(cc3)[C@@H]4C[CH]=[S]=[CH]4)C(C)(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 V78  V78  'methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate'  ligand  107  52  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V78
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 V78  CAR   C  C1    0  -0.273  -5.8381  -2.8505  -0.6997
 V78  CAT   C  C1    0  -0.280  -4.7742  -2.9617   0.1818
 V78  CBS   C  C     0   0.093  -3.4709  -2.6633  -0.2127
 V78  CBF   C  CH2   0  -0.490  -2.3455  -2.7143   0.7835
 V78  CAU   C  C1    0  -0.281  -3.2689  -2.2671  -1.5317
 V78  CAS   C  C1    0  -0.302  -4.3350  -2.1565  -2.4147
 V78  CBQ   C  C     0   0.104  -5.6372  -2.4369  -2.0132
 V78  CBB   C  CH2   0  -0.561  -6.7899  -2.3244  -2.9838
 V78  CAM   C  C1    0  -0.205  -8.0273  -1.6824  -2.4080
 V78  CAL   C  C1    0  -0.266  -8.1009  -0.4495  -1.9142
 V78  CAZ   C  CH2   0  -0.315  -6.9569   0.5145  -1.8561
 V78  NBH   N  NH1   0  -0.626  -6.4282   0.5913  -0.5036
 V78  C     C  C     0   0.569  -5.3378   1.3064  -0.2152
 V78  O     O  O     0  -0.498  -4.7657   2.0142  -1.0338
 V78  CA    C  CH1   0  -0.165  -4.8013   1.1767   1.2094
 V78  CB    C  CH1   0  -0.232  -4.6745   2.5517   1.8768
 V78  CG1   C  CH3   0  -0.667  -6.0452   3.2136   1.9794
 V78  CG2   C  CH3   0  -0.658  -4.0244   2.4349   3.2498
 V78  N     N  NH1   0  -0.629  -3.5399   0.4842   1.0924
 V78  CBP   C  C     0   0.560  -3.2137  -0.6173   1.7786
 V78  OAJ   O  O     0  -0.498  -3.8686  -1.0778   2.7032
 V78  CCA   C  CT    0   0.106  -1.9362  -1.3163   1.3024
 V78  OAK   O  OH1   0  -0.694  -1.3855  -0.5599   0.2512
 V78  CBD   C  CH2   0  -0.454  -0.9567  -1.4451   2.4708
 V78  CBA   C  CH2   0  -0.477  -0.6513  -0.1255   3.1809
 V78  CBC   C  CH2   0  -0.286   0.7393  -0.1038   3.7909
 V78  NBY   N  NT    0  -0.266   1.7678  -0.1526   2.7621
 V78  NBK   N  NH1   0  -0.502   1.8056   1.0096   2.0203
 V78  CBO   C  C     0   0.618   1.6829   0.9964   0.6839
 V78  OAI   O  O     0  -0.492   1.3745   0.0088   0.0317
 V78  CBX   C  CH1   0  -0.168   1.9871   2.3324   0.0113
 V78  CBZ   C  CT    0  -0.087   0.7380   3.0197  -0.6013
 V78  CAD   C  CH3   0  -0.671  -0.3607   3.0921   0.4596
 V78  CAE   C  CH3   0  -0.645   1.1384   4.4405  -1.0046
 V78  CAF   C  CH3   0  -0.653   0.2047   2.2916  -1.8354
 V78  NBI   N  NH1   0  -0.660   3.0351   2.0926  -0.9502
 V78  CBM   C  C     0   0.772   4.2229   2.7302  -0.9211
 V78  OAG   O  O     0  -0.516   4.5282   3.6247  -0.1608
 V78  OBL   O  O2    0  -0.478   5.0283   2.2581  -1.8762
 V78  CAA   C  CH3   0  -0.426   6.3035   2.8707  -2.0070
 V78  CBE   C  CH2   0  -0.350   3.0986  -0.4804   3.2663
 V78  CXQ   C  CR6   0   0.072   4.0850  -0.5684   2.1374
 V78  CXV   C  CR16  0  -0.284   5.0573   0.4045   1.9589
 V78  CXW   C  CR16  0  -0.323   5.9286   0.3481   0.8770
 V78  CXP   C  CR16  0  -0.237   4.0012  -1.6028   1.2066
 V78  CXR   C  CR16  0  -0.292   4.8714  -1.6626   0.1337
 V78  CXA   C  CR6   0   0.192   5.8461  -0.6798  -0.0527
 V78  CXY   C  CR15  0  -0.367   6.8046  -0.7416  -1.2201
 V78  CXZ   C  CH2   0  -0.429   6.0985  -0.8785  -2.6035
 V78  CXT   C  CR15  0  -0.509   6.1809  -2.3175  -3.0317
 V78  SAI   S  S2    0   0.377   7.3134  -3.1150  -2.1667
 V78  CXG   C  CR15  0  -0.497   7.7151  -1.9474  -1.0927
 V78  HAR   H  H     0   0.240  -6.8383  -3.0833  -0.3533
 V78  HAT   H  H     0   0.239  -4.9638  -3.2792   1.1998
 V78  HBF1  H  HCH2  0   0.245  -2.6379  -3.3379   1.6301
 V78  HBF2  H  HCH2  0   0.252  -1.4552  -3.1732   0.3445
 V78  HAU   H  H     0   0.235  -2.2696  -2.0353  -1.8766
 V78  HAS   H  H     0   0.241  -4.1469  -1.8398  -3.4345
 V78  HBB1  H  HCH2  0   0.262  -6.4584  -1.7702  -3.8666
 V78  HBB2  H  HCH2  0   0.267  -7.0521  -3.3214  -3.3457
 V78  HAM   H  H     0   0.250  -8.9282  -2.2859  -2.3995
 V78  HAL   H  H     0   0.254  -9.0479  -0.1009  -1.5155
 V78  HAZ1  H  HCH2  0   0.249  -6.1609   0.2225  -2.5443
 V78  HAZ2  H  HCH2  0   0.256  -7.2964   1.5059  -2.1669
 V78  HBH   H  HNH1  0   0.404  -6.7782  -0.0631   0.1775
 V78  HA    H  HCH1  0   0.259  -5.4632   0.5541   1.8169
 V78  HB    H  HCH1  0   0.226  -4.0331   3.1720   1.2417
 V78  H     H  HNH1  0   0.404  -2.9167   0.7505   0.3442
 V78  HG11  H  HCH3  0   0.221  -6.7339   2.5981   2.5632
 V78  HG12  H  HCH3  0   0.237  -5.9673   4.1830   2.4729
 V78  HG13  H  HCH3  0   0.234  -6.4985   3.3851   1.0018
 V78  HG21  H  HCH3  0   0.233  -3.0105   2.0414   3.1836
 V78  HG22  H  HCH3  0   0.232  -3.9643   3.4150   3.7252
 V78  HG23  H  HCH3  0   0.217  -4.5978   1.7786   3.9078
 V78  HAK   H  HOH1  0   0.476  -0.4156  -0.5921   0.2689
 V78  HBD1  H  HCH2  0   0.243  -1.3513  -2.1628   3.1912
 V78  HBD2  H  HCH2  0   0.248  -0.0302  -1.8773   2.0791
 V78  HBA1  H  HCH2  0   0.238  -0.7477   0.7206   2.4959
 V78  HBA2  H  HCH2  0   0.247  -1.3833   0.0494   3.9715
 V78  HBC1  H  HCH2  0   0.224   0.8567   0.7756   4.4413
 V78  HBC2  H  HCH2  0   0.241   0.8795  -0.9829   4.4244
 V78  HBK   H  HNH1  0   0.393   2.1108   1.8628   2.4776
 V78  HBE1  H  HCH2  0   0.226   3.4456   0.2527   4.0107
 V78  HBE2  H  HCH2  0   0.259   3.0165  -1.4405   3.7805
 V78  HBX   H  HCH1  0   0.273   2.3934   3.0185   0.7577
 V78  HBI   H  HNH1  0   0.399   2.9298   1.3113  -1.5788
 V78  HAD1  H  HCH3  0   0.230  -0.0138   3.5713   1.3782
 V78  HAD2  H  HCH3  0   0.239  -1.2067   3.6726   0.0866
 V78  HAD3  H  HCH3  0   0.233  -0.7424   2.1036   0.7179
 V78  HAE1  H  HCH3  0   0.232   1.9094   4.4405  -1.7760
 V78  HAE2  H  HCH3  0   0.232   0.2749   4.9742  -1.4057
 V78  HAE3  H  HCH3  0   0.227   1.5134   5.0104  -0.1521
 V78  HAF1  H  HCH3  0   0.238  -0.1336   1.2817  -1.6113
 V78  HAF2  H  HCH3  0   0.228  -0.6484   2.8423  -2.2362
 V78  HAF3  H  HCH3  0   0.225   0.9531   2.2342  -2.6276
 V78  HAA1  H  HCH3  0   0.244   6.2193   3.9236  -2.2776
 V78  HAA2  H  HCH3  0   0.231   6.8945   2.7838  -1.0955
 V78  HAA3  H  HCH3  0   0.247   6.8076   2.3373  -2.8084
 V78  HXV   H  HCR6  0   0.244   5.1324   1.2245   2.6638
 V78  HXP   H  HCR6  0   0.238   3.2366  -2.3613   1.3220
 V78  HXW   H  HCR6  0   0.245   6.6835   1.1172   0.7597
 V78  HXR   H  HCR6  0   0.243   4.7824  -2.4771  -0.5765
 V78  HXY   H  HCR5  0   0.266   7.3956   0.1774  -1.2081
 V78  HXZ1  H  HCH2  0   0.256   5.0692  -0.5189  -2.5559
 V78  HXZ2  H  HCH2  0   0.256   6.6118  -0.2475  -3.3401
 V78  HXG   H  HCR5  0   0.284   8.3480  -2.1657  -0.2470
 V78  HXT   H  HCR5  0   0.286   5.7543  -2.7452  -3.9245

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 V78  CAR  CAT   aromatic  1.386  0.020  1.386
 V78  CAR  CBQ   aromatic  1.392  0.020  1.392
 V78  CAT  CBS   aromatic  1.394  0.020  1.394
 V78  CBS  CBF   single    1.504  0.020  1.504
 V78  CBS  CAU   aromatic  1.392  0.020  1.392
 V78  CBF  CCA   single    1.546  0.020  1.546
 V78  CAU  CAS   aromatic  1.389  0.020  1.389
 V78  CAS  CBQ   aromatic  1.391  0.020  1.391
 V78  CBQ  CBB   single    1.511  0.020  1.511
 V78  CBB  CAM   single    1.508  0.020  1.508
 V78  CAM  CAL   double    1.330  0.020  1.330
 V78  CAL  CAZ   single    1.497  0.020  1.497
 V78  CAZ  NBH   single    1.454  0.020  1.454
 V78  NBH  C     single    1.335  0.020  1.335
 V78  C    O     double    1.224  0.020  1.224
 V78  C    CA    single    1.528  0.020  1.528
 V78  CA   CB    single    1.534  0.020  1.534
 V78  CA   N     single    1.444  0.020  1.444
 V78  CB   CG1   single    1.526  0.020  1.526
 V78  CB   CG2   single    1.524  0.020  1.524
 V78  N    CBP   single    1.338  0.020  1.338
 V78  CBP  OAJ   double    1.223  0.020  1.223
 V78  CBP  CCA   single    1.532  0.020  1.532
 V78  CCA  OAK   single    1.407  0.020  1.407
 V78  CCA  CBD   single    1.530  0.020  1.530
 V78  CBD  CBA   single    1.529  0.020  1.529
 V78  CBA  CBC   single    1.519  0.020  1.519
 V78  CBC  NBY   single    1.456  0.020  1.456
 V78  NBY  NBK   single    1.379  0.020  1.379
 V78  NBY  CBE   single    1.460  0.020  1.460
 V78  NBK  CBO   single    1.342  0.020  1.342
 V78  CBO  OAI   double    1.223  0.020  1.223
 V78  CBO  CBX   single    1.526  0.020  1.526
 V78  CBX  CBZ   single    1.552  0.020  1.552
 V78  CBX  NBI   single    1.442  0.020  1.442
 V78  CBZ  CAD   single    1.529  0.020  1.529
 V78  CBZ  CAE   single    1.530  0.020  1.530
 V78  CBZ  CAF   single    1.529  0.020  1.529
 V78  NBI  CBM   single    1.348  0.020  1.348
 V78  CBM  OAG   double    1.213  0.020  1.213
 V78  CBM  OBL   single    1.336  0.020  1.336
 V78  OBL  CAA   single    1.421  0.020  1.421
 V78  CBE  CXQ   single    1.502  0.020  1.502
 V78  CXQ  CXV   aromatic  1.387  0.020  1.387
 V78  CXQ  CXP   aromatic  1.394  0.020  1.394
 V78  CXV  CXW   aromatic  1.390  0.020  1.390
 V78  CXW  CXA   aromatic  1.388  0.020  1.388
 V78  CXP  CXR   aromatic  1.383  0.020  1.383
 V78  CXR  CXA   aromatic  1.397  0.020  1.397
 V78  CXA  CXY   single    1.512  0.020  1.512
 V78  CXY  CXZ   single    1.559  0.020  1.559
 V78  CXY  CXG   single    1.516  0.020  1.516
 V78  CXZ  CXT   single    1.504  0.020  1.504
 V78  CXT  SAI   double    1.633  0.020  1.633
 V78  SAI  CXG   double    1.637  0.020  1.637
 V78  CAR  HAR   single    0.930  0.020  1.080
 V78  CAT  HAT   single    0.930  0.020  1.080
 V78  CBF  HBF1  single    0.970  0.020  1.090
 V78  CBF  HBF2  single    0.970  0.020  1.090
 V78  CAU  HAU   single    0.930  0.020  1.080
 V78  CAS  HAS   single    0.930  0.020  1.080
 V78  CBB  HBB1  single    0.970  0.020  1.090
 V78  CBB  HBB2  single    0.970  0.020  1.090
 V78  CAM  HAM   single    0.930  0.020  1.080
 V78  CAL  HAL   single    0.930  0.020  1.080
 V78  CAZ  HAZ1  single    0.970  0.020  1.090
 V78  CAZ  HAZ2  single    0.970  0.020  1.090
 V78  NBH  HBH   single    0.860  0.020  1.020
 V78  CA   HA    single    0.970  0.020  1.090
 V78  CB   HB    single    0.970  0.020  1.090
 V78  N    H     single    0.860  0.020  1.020
 V78  CG1  HG11  single    0.970  0.020  1.090
 V78  CG1  HG12  single    0.970  0.020  1.090
 V78  CG1  HG13  single    0.970  0.020  1.090
 V78  CG2  HG21  single    0.970  0.020  1.090
 V78  CG2  HG22  single    0.970  0.020  1.090
 V78  CG2  HG23  single    0.970  0.020  1.090
 V78  OAK  HAK   single    0.850  0.020  0.980
 V78  CBD  HBD1  single    0.970  0.020  1.090
 V78  CBD  HBD2  single    0.970  0.020  1.090
 V78  CBA  HBA1  single    0.970  0.020  1.090
 V78  CBA  HBA2  single    0.970  0.020  1.090
 V78  CBC  HBC1  single    0.970  0.020  1.090
 V78  CBC  HBC2  single    0.970  0.020  1.090
 V78  NBK  HBK   single    0.860  0.020  1.020
 V78  CBE  HBE1  single    0.970  0.020  1.090
 V78  CBE  HBE2  single    0.970  0.020  1.090
 V78  CBX  HBX   single    0.970  0.020  1.090
 V78  NBI  HBI   single    0.860  0.020  1.020
 V78  CAD  HAD1  single    0.970  0.020  1.090
 V78  CAD  HAD2  single    0.970  0.020  1.090
 V78  CAD  HAD3  single    0.970  0.020  1.090
 V78  CAE  HAE1  single    0.970  0.020  1.090
 V78  CAE  HAE2  single    0.970  0.020  1.090
 V78  CAE  HAE3  single    0.970  0.020  1.090
 V78  CAF  HAF1  single    0.970  0.020  1.090
 V78  CAF  HAF2  single    0.970  0.020  1.090
 V78  CAF  HAF3  single    0.970  0.020  1.090
 V78  CAA  HAA1  single    0.970  0.020  1.090
 V78  CAA  HAA2  single    0.970  0.020  1.090
 V78  CAA  HAA3  single    0.970  0.020  1.090
 V78  CXV  HXV   single    0.930  0.020  1.080
 V78  CXP  HXP   single    0.930  0.020  1.080
 V78  CXW  HXW   single    0.930  0.020  1.080
 V78  CXR  HXR   single    0.930  0.020  1.080
 V78  CXY  HXY   single    0.970  0.020  1.090
 V78  CXZ  HXZ1  single    0.970  0.020  1.090
 V78  CXZ  HXZ2  single    0.970  0.020  1.090
 V78  CXG  HXG   single    0.930  0.020  1.080
 V78  CXT  HXT   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 V78  HAR   CAR  CBQ   119.92  3.000
 V78  HAR   CAR  CAT   119.20  3.000
 V78  CBQ   CAR  CAT   120.88  3.000
 V78  HAT   CAT  CBS   119.50  3.000
 V78  HAT   CAT  CAR   119.14  3.000
 V78  CBS   CAT  CAR   121.36  3.000
 V78  CAU   CBS  CBF   121.93  3.000
 V78  CAU   CBS  CAT   117.70  3.000
 V78  CBF   CBS  CAT   120.32  3.000
 V78  HBF2  CBF  HBF1  106.84  3.000
 V78  HBF2  CBF  CCA   107.37  3.000
 V78  HBF1  CBF  CCA   109.10  3.000
 V78  HBF2  CBF  CBS   110.94  3.000
 V78  HBF1  CBF  CBS   109.44  3.000
 V78  CCA   CBF  CBS   112.94  3.000
 V78  HAU   CAU  CAS   119.28  3.000
 V78  HAU   CAU  CBS   119.80  3.000
 V78  CAS   CAU  CBS   120.92  3.000
 V78  HAS   CAS  CBQ   119.52  3.000
 V78  HAS   CAS  CAU   119.21  3.000
 V78  CBQ   CAS  CAU   121.27  3.000
 V78  CBB   CBQ  CAS   120.91  3.000
 V78  CBB   CBQ  CAR   121.22  3.000
 V78  CAS   CBQ  CAR   117.86  3.000
 V78  HBB2  CBB  HBB1  105.52  3.000
 V78  HBB2  CBB  CAM   108.54  3.000
 V78  HBB1  CBB  CAM   109.94  3.000
 V78  HBB2  CBB  CBQ   109.14  3.000
 V78  HBB1  CBB  CBQ   108.97  3.000
 V78  CAM   CBB  CBQ   114.35  3.000
 V78  HAM   CAM  CAL   117.84  3.000
 V78  HAM   CAM  CBB   116.60  3.000
 V78  CAL   CAM  CBB   125.56  3.000
 V78  HAL   CAL  CAZ   116.48  3.000
 V78  HAL   CAL  CAM   118.85  3.000
 V78  CAZ   CAL  CAM   124.68  3.000
 V78  HAZ2  CAZ  HAZ1  106.85  3.000
 V78  HAZ2  CAZ  NBH   109.24  3.000
 V78  HAZ1  CAZ  NBH   109.59  3.000
 V78  HAZ2  CAZ  CAL   109.61  3.000
 V78  HAZ1  CAZ  CAL   111.12  3.000
 V78  NBH   CAZ  CAL   110.36  3.000
 V78  HBH   NBH  C     119.05  3.000
 V78  HBH   NBH  CAZ   117.92  3.000
 V78  C     NBH  CAZ   121.73  3.000
 V78  CA    C    O     120.57  3.000
 V78  CA    C    NBH   116.27  3.000
 V78  O     C    NBH   123.14  3.000
 V78  HA    CA   N     107.51  3.000
 V78  HA    CA   CB    108.59  3.000
 V78  N     CA   CB    113.14  3.000
 V78  HA    CA   C     110.73  3.000
 V78  N     CA   C     105.78  3.000
 V78  CB    CA   C     111.02  3.000
 V78  HB    CB   CG2   108.43  3.000
 V78  HB    CB   CG1   108.63  3.000
 V78  CG2   CB   CG1   110.86  3.000
 V78  HB    CB   CA    107.69  3.000
 V78  CG2   CB   CA    111.02  3.000
 V78  CG1   CB   CA    110.11  3.000
 V78  HG13  CG1  HG12  107.18  3.000
 V78  HG13  CG1  HG11  107.78  3.000
 V78  HG12  CG1  HG11  107.69  3.000
 V78  HG13  CG1  CB    112.41  3.000
 V78  HG12  CG1  CB    110.60  3.000
 V78  HG11  CG1  CB    110.97  3.000
 V78  HG23  CG2  HG22  107.83  3.000
 V78  HG23  CG2  HG21  107.95  3.000
 V78  HG22  CG2  HG21  107.43  3.000
 V78  HG23  CG2  CB    111.41  3.000
 V78  HG22  CG2  CB    110.32  3.000
 V78  HG21  CG2  CB    111.72  3.000
 V78  H     N    CBP   116.53  3.000
 V78  H     N    CA    118.22  3.000
 V78  CBP   N    CA    124.49  3.000
 V78  CCA   CBP  OAJ   120.64  3.000
 V78  CCA   CBP  N     114.80  3.000
 V78  OAJ   CBP  N     124.54  3.000
 V78  CBD   CCA  OAK   111.42  3.000
 V78  CBD   CCA  CBP   109.56  3.000
 V78  OAK   CCA  CBP   108.25  3.000
 V78  CBD   CCA  CBF   110.46  3.000
 V78  OAK   CCA  CBF   109.81  3.000
 V78  CBP   CCA  CBF   107.22  3.000
 V78  HAK   OAK  CCA   111.07  3.000
 V78  HBD2  CBD  HBD1  106.42  3.000
 V78  HBD2  CBD  CBA   109.74  3.000
 V78  HBD1  CBD  CBA   109.47  3.000
 V78  HBD2  CBD  CCA   107.56  3.000
 V78  HBD1  CBD  CCA   109.16  3.000
 V78  CBA   CBD  CCA   114.19  3.000
 V78  HBA2  CBA  HBA1  105.71  3.000
 V78  HBA2  CBA  CBC   108.71  3.000
 V78  HBA1  CBA  CBC   108.75  3.000
 V78  HBA2  CBA  CBD   109.92  3.000
 V78  HBA1  CBA  CBD   111.07  3.000
 V78  CBC   CBA  CBD   112.44  3.000
 V78  HBC2  CBC  HBC1  106.66  3.000
 V78  HBC2  CBC  NBY   106.99  3.000
 V78  HBC1  CBC  NBY   111.67  3.000
 V78  HBC2  CBC  CBA   109.81  3.000
 V78  HBC1  CBC  CBA   110.28  3.000
 V78  NBY   CBC  CBA   111.26  3.000
 V78  CBE   NBY  NBK   110.48  3.000
 V78  CBE   NBY  CBC   114.04  3.000
 V78  NBK   NBY  CBC   111.79  3.000
 V78  HBK   NBK  CBO   118.97  3.000
 V78  HBK   NBK  NBY   118.31  3.000
 V78  CBO   NBK  NBY   121.65  3.000
 V78  CBX   CBO  OAI   121.47  3.000
 V78  CBX   CBO  NBK   114.33  3.000
 V78  OAI   CBO  NBK   124.19  3.000
 V78  HBX   CBX  NBI   106.84  3.000
 V78  HBX   CBX  CBZ   106.91  3.000
 V78  NBI   CBX  CBZ   113.29  3.000
 V78  HBX   CBX  CBO   108.84  3.000
 V78  NBI   CBX  CBO   107.04  3.000
 V78  CBZ   CBX  CBO   113.66  3.000
 V78  CAF   CBZ  CAE   108.71  3.000
 V78  CAF   CBZ  CAD   109.39  3.000
 V78  CAE   CBZ  CAD   109.08  3.000
 V78  CAF   CBZ  CBX   112.86  3.000
 V78  CAE   CBZ  CBX   107.74  3.000
 V78  CAD   CBZ  CBX   108.99  3.000
 V78  HAD3  CAD  HAD2  106.96  3.000
 V78  HAD3  CAD  HAD1  108.03  3.000
 V78  HAD2  CAD  HAD1  107.46  3.000
 V78  HAD3  CAD  CBZ   111.89  3.000
 V78  HAD2  CAD  CBZ   110.18  3.000
 V78  HAD1  CAD  CBZ   112.08  3.000
 V78  HAE3  CAE  HAE2  107.66  3.000
 V78  HAE3  CAE  HAE1  108.03  3.000
 V78  HAE2  CAE  HAE1  107.42  3.000
 V78  HAE3  CAE  CBZ   111.64  3.000
 V78  HAE2  CAE  CBZ   110.11  3.000
 V78  HAE1  CAE  CBZ   111.80  3.000
 V78  HAF3  CAF  HAF2  107.21  3.000
 V78  HAF3  CAF  HAF1  108.29  3.000
 V78  HAF2  CAF  HAF1  107.50  3.000
 V78  HAF3  CAF  CBZ   111.82  3.000
 V78  HAF2  CAF  CBZ   109.19  3.000
 V78  HAF1  CAF  CBZ   112.59  3.000
 V78  HBI   NBI  CBM   118.16  3.000
 V78  HBI   NBI  CBX   117.94  3.000
 V78  CBM   NBI  CBX   123.17  3.000
 V78  OBL   CBM  OAG   123.85  3.000
 V78  OBL   CBM  NBI   110.41  3.000
 V78  OAG   CBM  NBI   125.73  3.000
 V78  CAA   OBL  CBM   117.05  3.000
 V78  HAA3  CAA  HAA2  109.03  3.000
 V78  HAA3  CAA  HAA1  109.08  3.000
 V78  HAA2  CAA  HAA1  109.06  3.000
 V78  HAA3  CAA  OBL   105.82  3.000
 V78  HAA2  CAA  OBL   112.04  3.000
 V78  HAA1  CAA  OBL   111.71  3.000
 V78  HBE2  CBE  HBE1  106.90  3.000
 V78  HBE2  CBE  CXQ   110.60  3.000
 V78  HBE1  CBE  CXQ   109.90  3.000
 V78  HBE2  CBE  NBY   106.94  3.000
 V78  HBE1  CBE  NBY   111.79  3.000
 V78  CXQ   CBE  NBY   110.62  3.000
 V78  CXP   CXQ  CXV   118.47  3.000
 V78  CXP   CXQ  CBE   120.39  3.000
 V78  CXV   CXQ  CBE   121.07  3.000
 V78  HXV   CXV  CXW   119.56  3.000
 V78  HXV   CXV  CXQ   119.70  3.000
 V78  CXW   CXV  CXQ   120.73  3.000
 V78  HXW   CXW  CXA   119.62  3.000
 V78  HXW   CXW  CXV   119.46  3.000
 V78  CXA   CXW  CXV   120.92  3.000
 V78  HXP   CXP  CXR   119.78  3.000
 V78  HXP   CXP  CXQ   119.40  3.000
 V78  CXR   CXP  CXQ   120.82  3.000
 V78  HXR   CXR  CXA   119.90  3.000
 V78  HXR   CXR  CXP   119.28  3.000
 V78  CXA   CXR  CXP   120.82  3.000
 V78  CXY   CXA  CXR   121.12  3.000
 V78  CXY   CXA  CXW   120.64  3.000
 V78  CXR   CXA  CXW   118.23  3.000
 V78  HXY   CXY  CXG   110.07  3.000
 V78  HXY   CXY  CXZ   109.18  3.000
 V78  CXG   CXY  CXZ   106.06  3.000
 V78  HXY   CXY  CXA   107.46  3.000
 V78  CXG   CXY  CXA   110.38  3.000
 V78  CXZ   CXY  CXA   113.68  3.000
 V78  HXZ2  CXZ  HXZ1  106.32  3.000
 V78  HXZ2  CXZ  CXT   109.48  3.000
 V78  HXZ1  CXZ  CXT   112.30  3.000
 V78  HXZ2  CXZ  CXY   109.46  3.000
 V78  HXZ1  CXZ  CXY   111.07  3.000
 V78  CXT   CXZ  CXY   108.17  3.000
 V78  HXT   CXT  SAI   121.29  3.000
 V78  HXT   CXT  CXZ   126.44  3.000
 V78  SAI   CXT  CXZ   110.77  3.000
 V78  CXG   SAI  CXT    99.75  3.000
 V78  HXG   CXG  SAI   120.95  3.000
 V78  HXG   CXG  CXY   125.39  3.000
 V78  SAI   CXG  CXY   111.40  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 V78  CONST_01  CAU   CBS  CAT  CAR     0.00   0.0  0
 V78  CONST_02  CAU   CAS  CBQ  CAR     0.00   0.0  0
 V78  CONST_03  CAS   CBQ  CAR  CAT     0.00   0.0  0
 V78  CONST_04  CAS   CAU  CBS  CAT     0.00   0.0  0
 V78  CONST_05  CBQ   CAR  CAT  CBS     0.00   0.0  0
 V78  CONST_06  CBQ   CAS  CAU  CBS     0.00   0.0  0
 V78  CONST_07  CXA   CXW  CXV  CXQ     0.00   0.0  0
 V78  CONST_08  CXA   CXR  CXP  CXQ     0.00   0.0  0
 V78  CONST_09  CXR   CXP  CXQ  CXV     0.00   0.0  0
 V78  CONST_10  CXR   CXA  CXW  CXV     0.00   0.0  0
 V78  CONST_11  CXP   CXQ  CXV  CXW     0.00   0.0  0
 V78  CONST_12  CXP   CXR  CXA  CXW     0.00   0.0  0
 V78  CONST_13  CXY   CXA  CXW  CXV   180.00   0.0  0
 V78  CONST_14  CXY   CXA  CXR  CXP   180.00   0.0  0
 V78  CONST_15  CA    C    NBH  CAZ   180.00   0.0  0
 V78  CONST_16  CCA   CBP  N    CA    180.00   0.0  0
 V78  CONST_17  CXW   CXV  CXQ  CBE   180.00   0.0  0
 V78  CONST_18  CXR   CXP  CXQ  CBE   180.00   0.0  0
 V78  CONST_19  O     C    NBH  CAZ     0.00   0.0  0
 V78  CONST_20  OAJ   CBP  N    CA      0.00   0.0  0
 V78  CONST_21  HAS   CAS  CBQ  CAR   180.00   0.0  0
 V78  CONST_22  HAU   CAU  CBS  CAT   180.00   0.0  0
 V78  CONST_23  HAR   CAR  CAT  CBS   180.00   0.0  0
 V78  CONST_24  HAT   CAT  CBS  CBF     0.00   0.0  0
 V78  CONST_25  HXW   CXW  CXV  CXQ   180.00   0.0  0
 V78  CONST_26  HXR   CXR  CXP  CXQ   180.00   0.0  0
 V78  CONST_27  HXP   CXP  CXQ  CXV   180.00   0.0  0
 V78  CONST_28  HXV   CXV  CXQ  CXP   180.00   0.0  0
 V78  CONST_29  HBH   NBH  C    CA      0.00   0.0  0
 V78  CONST_30  H     N    CBP  CCA     0.00   0.0  0
 V78  CONST_31  OAI   CBO  NBK  NBY     0.00   0.0  0
 V78  CONST_32  CBX   CBO  NBK  NBY   180.00   0.0  0
 V78  CONST_33  HBK   NBK  CBO  OAI   180.00   0.0  0
 V78  Var_01    CAZ   CAL  CAM  CBB     0.37   0.0  0
 V78  Var_02    CAM   CBB  CBQ  CAR    43.42  30.0  1
 V78  Var_03    CCA   CBF  CBS  CAT  -100.83  30.0  1
 V78  Var_04    CAL   CAM  CBB  CBQ    60.31  30.0  1
 V78  Var_05    NBH   CAZ  CAL  CAM  -103.21  30.0  1
 V78  Var_06    C     NBH  CAZ  CAL   174.79  30.0  1
 V78  Var_07    SAI   CXT  CXZ  CXY   -16.52  30.0  1
 V78  Var_08    HAM   CAM  CAL  CAZ  -179.70   0.0  0
 V78  Var_09    HXG   CXG  SAI  CXT   170.61  30.0  1
 V78  Var_10    CXV   CXQ  CBE  NBY   108.56  30.0  2
 V78  Var_11    CBC   CBA  CBD  CCA  -150.70  30.0  3
 V78  Var_12    CXQ   CBE  NBY  CBC   177.55  30.0  3
 V78  Var_13    HG11  CG1  CB   CA     59.30  30.0  3
 V78  Var_14    HG21  CG2  CB   CA     62.09  30.0  3
 V78  Var_15    NBY   CBC  CBA  CBD    65.71  30.0  3
 V78  Var_16    NBK   NBY  CBC  CBA    68.76  30.0  3
 V78  Var_17    CBO   NBK  NBY  CBC  -124.24  30.0  2
 V78  Var_18    OAG   CBM  NBI  CBX    -4.98  30.0  2
 V78  Var_19    HAD1  CAD  CBZ  CBX    53.96  30.0  3
 V78  Var_20    HAE1  CAE  CBZ  CBX    62.89  30.0  3
 V78  Var_21    HAF1  CAF  CBZ  CBX    62.62  30.0  3
 V78  Var_22    HAA1  CAA  OBL  CBM   -62.76  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 V78  chir_01  CA   C    CB   N    positiv
 V78  chir_02  CCA  CBF  CBP  CBD  negativ
 V78  chir_03  CBX  CBO  CBZ  NBI  positiv
 V78  chir_04  CXY  CXA  CXZ  CXG  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 V78  plan-1  CAR  0.020
 V78  plan-1  CAT  0.020
 V78  plan-1  CBS  0.020
 V78  plan-1  CBF  0.020
 V78  plan-1  CAU  0.020
 V78  plan-1  CAS  0.020
 V78  plan-1  CBQ  0.020
 V78  plan-1  CBB  0.020
 V78  plan-1  HAR  0.020
 V78  plan-1  HAT  0.020
 V78  plan-1  HAU  0.020
 V78  plan-1  HAS  0.020
 V78  plan-2  NBI  0.020
 V78  plan-2  CBM  0.020
 V78  plan-2  OAG  0.020
 V78  plan-2  OBL  0.020
 V78  plan-3  CBE  0.020
 V78  plan-3  CXQ  0.020
 V78  plan-3  CXV  0.020
 V78  plan-3  CXW  0.020
 V78  plan-3  CXP  0.020
 V78  plan-3  CXR  0.020
 V78  plan-3  CXA  0.020
 V78  plan-3  CXY  0.020
 V78  plan-3  HXV  0.020
 V78  plan-3  HXP  0.020
 V78  plan-3  HXW  0.020
 V78  plan-3  HXR  0.020
 V78  plan-4  CA   0.020
 V78  plan-4  N    0.020
 V78  plan-4  CBP  0.020
 V78  plan-4  OAJ  0.020
 V78  plan-4  CCA  0.020
 V78  plan-4  H    0.020
 V78  plan-5  NBY  0.020
 V78  plan-5  NBK  0.020
 V78  plan-5  CBO  0.020
 V78  plan-5  OAI  0.020
 V78  plan-5  CBX  0.020
 V78  plan-5  HBK  0.020
 V78  plan-6  CAZ  0.020
 V78  plan-6  NBH  0.020
 V78  plan-6  C    0.020
 V78  plan-6  O    0.020
 V78  plan-6  CA   0.020
 V78  plan-6  HBH  0.020
 V78  plan-7  CBB  0.020
 V78  plan-7  CAM  0.020
 V78  plan-7  CAL  0.020
 V78  plan-7  CAZ  0.020
 V78  plan-7  HAM  0.020
 V78  plan-7  HAL  0.020

