# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 08:21:55 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: "(4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1OC(=N[C@@H]1C(=O)NCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)[C@H]3N=C(O[C@@H]3C)c4cccc(O)c4O)c5cccc(O)c5O
#
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
 VBN  VBN  "(4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide"
  ligand  90  51  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VBN
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
 VBN  C     C  C     0   0.598   -1.7614  -1.5517  -1.2998
 VBN  N     N  N     0  -0.537   -1.7296  -3.4512   0.1791
 VBN  O     O  O     0  -0.488   -2.7452  -1.8310  -1.9706
 VBN  CA    C  CR15  0  -0.310   -0.9102  -2.6996  -0.7539
 VBN  CB    C  CR15  0   0.001   -0.5647  -3.7298  -1.8559
 VBN  CAB   C  CH3   0  -0.677    6.9123  -0.9756  -2.8287
 VBN  OAC   O  O     0  -0.547   -5.4798   4.7878  -1.2058
 VBN  OAD   O  O     0  -0.485    4.7897   0.0795   0.9102
 VBN  CAL   C  CR16  0  -0.259   -8.4380   3.5555   2.3410
 VBN  CAM   C  CR16  0  -0.263   -3.8732  -7.7626   0.2178
 VBN  CAN   C  CR16  0  -0.263   11.0798   0.9997   1.4601
 VBN  CAO   C  CR16  0  -0.344   -9.1643   4.7314   2.1568
 VBN  CAP   C  CR16  0  -0.369   -4.5175  -7.4625   1.4184
 VBN  CAQ   C  CR16  0  -0.339   11.0912   2.3447   1.8274
 VBN  CAR   C  CR16  0  -0.329   -7.3574   3.2717   1.5348
 VBN  CAS   C  CR16  0  -0.309   -3.0440  -6.8342  -0.3690
 VBN  CAT   C  CR16  0  -0.312   10.0064   0.4767   0.7717
 VBN  CAU   C  CH2   0  -0.478   -3.3453   1.1969  -0.6506
 VBN  CAV   C  CH2   0  -0.464    1.0275   0.1835  -0.9263
 VBN  CAW   C  CH2   0  -0.247   -4.0914   2.4019  -1.1990
 VBN  CAX   C  CH2   0  -0.254    2.1551   0.6424  -0.0144
 VBN  NBB   N  NH1   0  -0.663   -5.2015   2.7438  -0.3316
 VBN  NBC   N  NH1   0  -0.644    3.3980   0.7472  -0.7470
 VBN  NBD   N  N     0  -0.544    6.7534   1.5046  -0.5888
 VBN  OBF   O  O     0  -0.463    7.7327  -0.4975  -0.6026
 VBN  CBG   C  C     0   0.636   -5.8339   3.9135  -0.3960
 VBN  CBH   C  C     0   0.588    4.5989   0.4647  -0.2328
 VBN  CBJ   C  CR5   0   0.636   -1.9856  -4.5816  -0.3589
 VBN  CBK   C  CR6   0   0.307   -8.8035   5.6256   1.1695
 VBN  CBL   C  CR6   0   0.284   -4.3337  -6.2399   2.0353
 VBN  CBM   C  CR6   0   0.304   10.0296   3.1711   1.5103
 VBN  CBN   C  CR6   0   0.252   -7.6989   5.3466   0.3442
 VBN  CBO   C  CR6   0   0.283   -3.4841  -5.2818   1.4529
 VBN  CBP   C  CR6   0   0.252    8.9263   2.6512   0.8131
 VBN  CBQ   C  CR6   0  -0.175   -6.9768   4.1588   0.5185
 VBN  CBR   C  CR6   0  -0.161   -2.8445  -5.5894   0.2436
 VBN  CBS   C  CR6   0  -0.157    8.9217   1.2995   0.4442
 VBN  CBU   C  CR15  0  -0.015    6.5379  -0.7013  -1.3912
 VBN  CBW   C  CR5   0   0.644    7.7595   0.7864  -0.2644
 VBN  CBX   C  CR15  0  -0.301    5.7713   0.6291  -1.1967
 VBN  NBY   N  NT    0  -0.459   -1.4029  -0.2858  -1.0247
 VBN  OG1   O  O     0  -0.464   -1.4283  -4.8431  -1.5361
 VBN  CG2   C  CH3   0  -0.685    0.8784  -4.1752  -1.8280
 VBN  HA    H  HCR5  0   0.282   -0.0004  -2.3605  -0.2578
 VBN  HB    H  HCR5  0   0.273   -0.8398  -3.3881  -2.8538
 VBN  HAB   H  HCH3  0   0.255    7.5634  -1.8459  -2.9069
 VBN  HABA  H  HCH3  0   0.247    6.0091  -1.1811  -3.4037
 VBN  HABB  H  HCH3  0   0.240    7.4144  -0.1195  -3.2818
 VBN  HOAF  H  HOH1  0   0.474   -9.1177   7.2972   0.3043
 VBN  HOAH  H  HOH1  0   0.474    9.2759   4.9257   1.5608
 VBN  HOAI  H  HOH1  0   0.483   -6.5829   5.9345  -1.0397
 VBN  HOAK  H  HOH1  0   0.478    7.2230   3.0072   0.0469
 VBN  HAL   H  HCR6  0   0.262   -8.7263   2.8668   3.1229
 VBN  HAM   H  HCR6  0   0.262   -4.0305  -8.7265  -0.2459
 VBN  HAN   H  HCR6  0   0.260   11.9193   0.3691   1.7183
 VBN  HAO   H  HCR6  0   0.272  -10.0138   4.9546   2.7904
 VBN  HAP   H  HCR6  0   0.279   -5.1709  -8.1963   1.8767
 VBN  HAQ   H  HCR6  0   0.272   11.9363   2.7570   2.3647
 VBN  HAR   H  HCR6  0   0.252   -6.8077   2.3576   1.7161
 VBN  HAS   H  HCR6  0   0.261   -2.5479  -7.0656  -1.3012
 VBN  HAT   H  HCR6  0   0.262   10.0014  -0.5661   0.4869
 VBN  HAU   H  HCH2  0   0.247   -2.9606   1.4312   0.3461
 VBN  HAUA  H  HCH2  0   0.248   -4.0274   0.3487  -0.5466
 VBN  HAV   H  HCH2  0   0.252    0.9136   0.8811  -1.7614
 VBN  HAVA  H  HCH2  0   0.238    1.2819  -0.7893  -1.3572
 VBN  HAW   H  HCH2  0   0.248   -3.4173   3.2568  -1.2677
 VBN  HAWA  H  HCH2  0   0.244   -4.4534   2.1941  -2.2109
 VBN  HAX   H  HCH2  0   0.245    1.8998   1.6051   0.4393
 VBN  HAXA  H  HCH2  0   0.252    2.2934  -0.0691   0.7993
 VBN  HNBB  H  HNH1  0   0.417   -5.5689   2.0127   0.2545
 VBN  HNBC  H  HNH1  0   0.407    3.3554   1.1222  -1.6817
 VBN  HBU   H  HCR5  0   0.273    6.0150  -1.5562  -0.9616
 VBN  HBX   H  HCR5  0   0.286    5.4376   1.0356  -2.1554
 VBN  HG2   H  HCH3  0   0.241    1.1803  -4.5021  -0.8320
 VBN  HG2A  H  HCH3  0   0.257    1.0546  -4.9878  -2.5323
 VBN  HG2B  H  HCH3  0   0.244    1.5197  -3.3423  -2.1197
 VBN  OAG   O  OH1   0  -0.627   -4.9252  -5.8858   3.1940
 VBN  OAJ   O  OH1   0  -0.626   -3.3368  -4.1238   2.0956
 VBN  CAY   C  CH2   0  -0.317   -2.1952   0.8062  -1.5703
 VBN  CAZ   C  CH2   0  -0.353   -0.2892   0.0922  -0.1671
 VBN  OAF   O  OH1   0  -0.634   -9.5099   6.7616   1.0049
 VBN  OAI   O  OH1   0  -0.649   -7.4031   6.2645  -0.5815
 VBN  HOAG  H  HOH1  0   0.476   -5.5008  -6.5951   3.4997
 VBN  OAH   O  OH1   0  -0.634   10.0645   4.4680   1.8768
 VBN  OAK   O  OH1   0  -0.644    7.9324   3.5016   0.5400
 VBN  HOAJ  H  HOH1  0   0.472   -2.7087  -3.5575   1.5771
 VBN  HAY   H  HCH2  0   0.262   -2.5715   0.5257  -2.5534
 VBN  HAYA  H  HCH2  0   0.258   -1.5261   1.6569  -1.7171
 VBN  HAZ   H  HCH2  0   0.272   -0.2088  -0.5891   0.6797
 VBN  HAZA  H  HCH2  0   0.280   -0.5330   1.0635   0.2669

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
 VBN  C    O     double    1.223  0.020  1.223
 VBN  C    CA    single    1.530  0.020  1.530
 VBN  C    NBY   single    1.344  0.020  1.344
 VBN  N    CA    single    1.451  0.020  1.451
 VBN  N    CBJ   double    1.278  0.020  1.278
 VBN  CA   CB    single    1.548  0.020  1.548
 VBN  CB   OG1   single    1.445  0.020  1.445
 VBN  CB   CG2   single    1.511  0.020  1.511
 VBN  CAB  CBU   single    1.511  0.020  1.511
 VBN  OAC  CBG   double    1.243  0.020  1.243
 VBN  OAD  CBH   double    1.221  0.020  1.221
 VBN  OAF  CBK   single    1.348  0.020  1.348
 VBN  OAG  CBL   single    1.348  0.020  1.348
 VBN  OAH  CBM   single    1.348  0.020  1.348
 VBN  OAI  CBN   single    1.337  0.020  1.337
 VBN  OAJ  CBO   single    1.333  0.020  1.333
 VBN  OAK  CBP   single    1.336  0.020  1.336
 VBN  CAL  CAO   aromatic  1.394  0.020  1.394
 VBN  CAL  CAR   aromatic  1.378  0.020  1.378
 VBN  CAM  CAP   aromatic  1.395  0.020  1.395
 VBN  CAM  CAS   aromatic  1.376  0.020  1.376
 VBN  CAN  CAQ   aromatic  1.394  0.020  1.394
 VBN  CAN  CAT   aromatic  1.378  0.020  1.378
 VBN  CAO  CBK   aromatic  1.380  0.020  1.380
 VBN  CAP  CBL   aromatic  1.382  0.020  1.382
 VBN  CAQ  CBM   aromatic  1.382  0.020  1.382
 VBN  CAR  CBQ   aromatic  1.402  0.020  1.402
 VBN  CAS  CBR   aromatic  1.402  0.020  1.402
 VBN  CAT  CBS   aromatic  1.400  0.020  1.400
 VBN  CAU  CAW   single    1.520  0.020  1.520
 VBN  CAU  CAY   single    1.524  0.020  1.524
 VBN  CAV  CAX   single    1.521  0.020  1.521
 VBN  CAV  CAZ   single    1.523  0.020  1.523
 VBN  CAW  NBB   single    1.450  0.020  1.450
 VBN  CAX  NBC   single    1.447  0.020  1.447
 VBN  CAY  NBY   single    1.455  0.020  1.455
 VBN  CAZ  NBY   single    1.456  0.020  1.456
 VBN  NBB  CBG   single    1.331  0.020  1.331
 VBN  NBC  CBH   single    1.337  0.020  1.337
 VBN  NBD  CBW   double    1.278  0.020  1.278
 VBN  NBD  CBX   single    1.449  0.020  1.449
 VBN  OBF  CBU   single    1.446  0.020  1.446
 VBN  OBF  CBW   single    1.328  0.020  1.328
 VBN  CBG  CBQ   single    1.484  0.020  1.484
 VBN  CBH  CBX   single    1.527  0.020  1.527
 VBN  CBJ  CBR   single    1.455  0.020  1.455
 VBN  CBJ  OG1   single    1.328  0.020  1.328
 VBN  CBK  CBN   aromatic  1.407  0.020  1.407
 VBN  CBL  CBO   aromatic  1.407  0.020  1.407
 VBN  CBM  CBP   aromatic  1.405  0.020  1.405
 VBN  CBN  CBQ   aromatic  1.401  0.020  1.401
 VBN  CBO  CBR   aromatic  1.402  0.020  1.402
 VBN  CBP  CBS   aromatic  1.401  0.020  1.401
 VBN  CBS  CBW   single    1.455  0.020  1.455
 VBN  CBU  CBX   single    1.548  0.020  1.548
 VBN  CA   HA    single    0.970  0.020  1.090
 VBN  CB   HB    single    0.970  0.020  1.090
 VBN  CAB  HAB   single    0.970  0.020  1.090
 VBN  CAB  HABA  single    0.970  0.020  1.090
 VBN  CAB  HABB  single    0.970  0.020  1.090
 VBN  OAF  HOAF  single    0.850  0.020  0.980
 VBN  OAG  HOAG  single    0.850  0.020  0.980
 VBN  OAH  HOAH  single    0.850  0.020  0.980
 VBN  OAI  HOAI  single    0.850  0.020  0.980
 VBN  OAJ  HOAJ  single    0.850  0.020  0.980
 VBN  OAK  HOAK  single    0.850  0.020  0.980
 VBN  CAL  HAL   single    0.930  0.020  1.080
 VBN  CAM  HAM   single    0.930  0.020  1.080
 VBN  CAN  HAN   single    0.930  0.020  1.080
 VBN  CAO  HAO   single    0.930  0.020  1.080
 VBN  CAP  HAP   single    0.930  0.020  1.080
 VBN  CAQ  HAQ   single    0.930  0.020  1.080
 VBN  CAR  HAR   single    0.930  0.020  1.080
 VBN  CAS  HAS   single    0.930  0.020  1.080
 VBN  CAT  HAT   single    0.930  0.020  1.080
 VBN  CAU  HAU   single    0.970  0.020  1.090
 VBN  CAU  HAUA  single    0.970  0.020  1.090
 VBN  CAV  HAV   single    0.970  0.020  1.090
 VBN  CAV  HAVA  single    0.970  0.020  1.090
 VBN  CAW  HAW   single    0.970  0.020  1.090
 VBN  CAW  HAWA  single    0.970  0.020  1.090
 VBN  CAX  HAX   single    0.970  0.020  1.090
 VBN  CAX  HAXA  single    0.970  0.020  1.090
 VBN  CAY  HAY   single    0.970  0.020  1.090
 VBN  CAY  HAYA  single    0.970  0.020  1.090
 VBN  CAZ  HAZ   single    0.970  0.020  1.090
 VBN  CAZ  HAZA  single    0.970  0.020  1.090
 VBN  NBB  HNBB  single    0.860  0.020  1.020
 VBN  NBC  HNBC  single    0.860  0.020  1.020
 VBN  CBU  HBU   single    0.970  0.020  1.090
 VBN  CBX  HBX   single    0.970  0.020  1.090
 VBN  CG2  HG2   single    0.970  0.020  1.090
 VBN  CG2  HG2A  single    0.970  0.020  1.090
 VBN  CG2  HG2B  single    0.970  0.020  1.090

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
 VBN  NBY   C    CA    119.03  3.000
 VBN  NBY   C    O     122.81  3.000
 VBN  CA    C    O     118.16  3.000
 VBN  CBJ   N    CA    107.49  3.000
 VBN  HA    CA   CB    110.16  3.000
 VBN  HA    CA   N     109.86  3.000
 VBN  CB    CA   N     103.83  3.000
 VBN  HA    CA   C     113.16  3.000
 VBN  CB    CA   C     111.69  3.000
 VBN  N     CA   C     107.69  3.000
 VBN  HB    CB   CG2   110.52  3.000
 VBN  HB    CB   OG1   107.06  3.000
 VBN  CG2   CB   OG1   109.86  3.000
 VBN  HB    CB   CA    112.76  3.000
 VBN  CG2   CB   CA    113.35  3.000
 VBN  OG1   CB   CA    102.81  3.000
 VBN  HABB  CAB  HABA  108.07  3.000
 VBN  HABB  CAB  HAB   108.78  3.000
 VBN  HABA  CAB  HAB   107.85  3.000
 VBN  HABB  CAB  CBU   111.52  3.000
 VBN  HABA  CAB  CBU   109.32  3.000
 VBN  HAB   CAB  CBU   111.19  3.000
 VBN  HAL   CAL  CAR   120.08  3.000
 VBN  HAL   CAL  CAO   119.59  3.000
 VBN  CAR   CAL  CAO   120.33  3.000
 VBN  HAM   CAM  CAS   120.42  3.000
 VBN  HAM   CAM  CAP   119.58  3.000
 VBN  CAS   CAM  CAP   120.01  3.000
 VBN  HAN   CAN  CAT   120.18  3.000
 VBN  HAN   CAN  CAQ   119.56  3.000
 VBN  CAT   CAN  CAQ   120.26  3.000
 VBN  HAO   CAO  CBK   119.35  3.000
 VBN  HAO   CAO  CAL   120.34  3.000
 VBN  CBK   CAO  CAL   120.31  3.000
 VBN  HAP   CAP  CBL   119.36  3.000
 VBN  HAP   CAP  CAM   119.77  3.000
 VBN  CBL   CAP  CAM   120.87  3.000
 VBN  HAQ   CAQ  CBM   119.05  3.000
 VBN  HAQ   CAQ  CAN   120.29  3.000
 VBN  CBM   CAQ  CAN   120.66  3.000
 VBN  HAR   CAR  CBQ   121.21  3.000
 VBN  HAR   CAR  CAL   118.32  3.000
 VBN  CBQ   CAR  CAL   120.46  3.000
 VBN  HAS   CAS  CBR   120.11  3.000
 VBN  HAS   CAS  CAM   119.99  3.000
 VBN  CBR   CAS  CAM   119.90  3.000
 VBN  HAT   CAT  CBS   120.10  3.000
 VBN  HAT   CAT  CAN   120.08  3.000
 VBN  CBS   CAT  CAN   119.81  3.000
 VBN  HAUA  CAU  HAU   107.40  3.000
 VBN  HAUA  CAU  CAY   109.23  3.000
 VBN  HAU   CAU  CAY   109.84  3.000
 VBN  HAUA  CAU  CAW   110.07  3.000
 VBN  HAU   CAU  CAW   109.37  3.000
 VBN  CAY   CAU  CAW   110.86  3.000
 VBN  HAVA  CAV  HAV   106.89  3.000
 VBN  HAVA  CAV  CAZ   110.13  3.000
 VBN  HAV   CAV  CAZ   109.20  3.000
 VBN  HAVA  CAV  CAX   109.39  3.000
 VBN  HAV   CAV  CAX   110.03  3.000
 VBN  CAZ   CAV  CAX   111.12  3.000
 VBN  HAWA  CAW  HAW   107.16  3.000
 VBN  HAWA  CAW  NBB   110.16  3.000
 VBN  HAW   CAW  NBB   109.03  3.000
 VBN  HAWA  CAW  CAU   110.21  3.000
 VBN  HAW   CAW  CAU   109.92  3.000
 VBN  NBB   CAW  CAU   110.30  3.000
 VBN  HAXA  CAX  HAX   107.12  3.000
 VBN  HAXA  CAX  NBC   108.45  3.000
 VBN  HAX   CAX  NBC   110.28  3.000
 VBN  HAXA  CAX  CAV   110.17  3.000
 VBN  HAX   CAX  CAV   109.94  3.000
 VBN  NBC   CAX  CAV   110.81  3.000
 VBN  HNBB  NBB  CBG   119.54  3.000
 VBN  HNBB  NBB  CAW   117.17  3.000
 VBN  CBG   NBB  CAW   122.82  3.000
 VBN  HNBC  NBC  CBH   118.25  3.000
 VBN  HNBC  NBC  CAX   117.40  3.000
 VBN  CBH   NBC  CAX   124.18  3.000
 VBN  CBX   NBD  CBW   107.48  3.000
 VBN  CBW   OBF  CBU   106.97  3.000
 VBN  CBQ   CBG  NBB   118.76  3.000
 VBN  CBQ   CBG  OAC   120.30  3.000
 VBN  NBB   CBG  OAC   120.94  3.000
 VBN  CBX   CBH  NBC   115.11  3.000
 VBN  CBX   CBH  OAD   120.33  3.000
 VBN  NBC   CBH  OAD   124.55  3.000
 VBN  OG1   CBJ  CBR   118.57  3.000
 VBN  OG1   CBJ  N     117.59  3.000
 VBN  CBR   CBJ  N     123.83  3.000
 VBN  CBN   CBK  CAO   119.77  3.000
 VBN  CBN   CBK  OAF   120.47  3.000
 VBN  CAO   CBK  OAF   119.76  3.000
 VBN  CBO   CBL  CAP   119.88  3.000
 VBN  CBO   CBL  OAG   116.23  3.000
 VBN  CAP   CBL  OAG   123.90  3.000
 VBN  CBP   CBM  CAQ   119.72  3.000
 VBN  CBP   CBM  OAH   120.74  3.000
 VBN  CAQ   CBM  OAH   119.53  3.000
 VBN  CBQ   CBN  CBK   119.99  3.000
 VBN  CBQ   CBN  OAI   123.66  3.000
 VBN  CBK   CBN  OAI   116.34  3.000
 VBN  CBR   CBO  CBL   118.89  3.000
 VBN  CBR   CBO  OAJ   123.80  3.000
 VBN  CBL   CBO  OAJ   117.31  3.000
 VBN  CBS   CBP  CBM   119.35  3.000
 VBN  CBS   CBP  OAK   123.90  3.000
 VBN  CBM   CBP  OAK   116.75  3.000
 VBN  CBN   CBQ  CBG   117.41  3.000
 VBN  CBN   CBQ  CAR   119.13  3.000
 VBN  CBG   CBQ  CAR   123.46  3.000
 VBN  CBO   CBR  CBJ   118.33  3.000
 VBN  CBO   CBR  CAS   120.46  3.000
 VBN  CBJ   CBR  CAS   121.21  3.000
 VBN  CBW   CBS  CBP   118.11  3.000
 VBN  CBW   CBS  CAT   121.71  3.000
 VBN  CBP   CBS  CAT   120.18  3.000
 VBN  HBU   CBU  CBX   112.76  3.000
 VBN  HBU   CBU  OBF   106.97  3.000
 VBN  CBX   CBU  OBF   102.68  3.000
 VBN  HBU   CBU  CAB   110.57  3.000
 VBN  CBX   CBU  CAB   113.48  3.000
 VBN  OBF   CBU  CAB   109.86  3.000
 VBN  CBS   CBW  OBF   118.76  3.000
 VBN  CBS   CBW  NBD   123.67  3.000
 VBN  OBF   CBW  NBD   117.57  3.000
 VBN  HBX   CBX  CBU   111.13  3.000
 VBN  HBX   CBX  CBH   111.05  3.000
 VBN  CBU   CBX  CBH   111.54  3.000
 VBN  HBX   CBX  NBD   110.49  3.000
 VBN  CBU   CBX  NBD   103.67  3.000
 VBN  CBH   CBX  NBD   108.70  3.000
 VBN  CAZ   NBY  CAY   116.27  3.000
 VBN  CAZ   NBY  C     124.70  3.000
 VBN  CAY   NBY  C     119.00  3.000
 VBN  CBJ   OG1  CB    107.17  3.000
 VBN  HG2B  CG2  HG2A  107.54  3.000
 VBN  HG2B  CG2  HG2   108.08  3.000
 VBN  HG2A  CG2  HG2   108.78  3.000
 VBN  HG2B  CG2  CB    109.36  3.000
 VBN  HG2A  CG2  CB    111.25  3.000
 VBN  HG2   CG2  CB    111.69  3.000
 VBN  HOAG  OAG  CBL   109.97  3.000
 VBN  HOAJ  OAJ  CBO   108.30  3.000
 VBN  HAYA  CAY  HAY   106.91  3.000
 VBN  HAYA  CAY  NBY   107.54  3.000
 VBN  HAY   CAY  NBY   109.46  3.000
 VBN  HAYA  CAY  CAU   110.11  3.000
 VBN  HAY   CAY  CAU   110.48  3.000
 VBN  NBY   CAY  CAU   112.15  3.000
 VBN  HAZA  CAZ  HAZ   105.30  3.000
 VBN  HAZA  CAZ  NBY   107.13  3.000
 VBN  HAZ   CAZ  NBY   110.60  3.000
 VBN  HAZA  CAZ  CAV   109.75  3.000
 VBN  HAZ   CAZ  CAV   111.17  3.000
 VBN  NBY   CAZ  CAV   112.55  3.000
 VBN  HOAF  OAF  CBK   110.08  3.000
 VBN  HOAI  OAI  CBN   105.86  3.000
 VBN  HOAH  OAH  CBM   110.25  3.000
 VBN  HOAK  OAK  CBP   108.38  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
 VBN  CONST_01  CBN   CBK  CAO  CAL     0.00   0.0  0
 VBN  CONST_02  CBN   CBQ  CAR  CAL     0.00   0.0  0
 VBN  CONST_03  CBO   CBL  CAP  CAM     0.00   0.0  0
 VBN  CONST_04  CBO   CBR  CAS  CAM     0.00   0.0  0
 VBN  CONST_05  CBP   CBM  CAQ  CAN     0.00   0.0  0
 VBN  CONST_06  CBP   CBS  CAT  CAN     0.00   0.0  0
 VBN  CONST_07  CBQ   CAR  CAL  CAO     0.00   0.0  0
 VBN  CONST_08  CBQ   CBN  CBK  CAO     0.00   0.0  0
 VBN  CONST_09  CBR   CAS  CAM  CAP     0.00   0.0  0
 VBN  CONST_10  CBR   CBO  CBL  CAP     0.00   0.0  0
 VBN  CONST_11  CBS   CAT  CAN  CAQ     0.00   0.0  0
 VBN  CONST_12  CBS   CBP  CBM  CAQ     0.00   0.0  0
 VBN  CONST_13  CBK   CAO  CAL  CAR     0.00   0.0  0
 VBN  CONST_14  CBK   CBN  CBQ  CAR     0.00   0.0  0
 VBN  CONST_15  CBL   CAP  CAM  CAS     0.00   0.0  0
 VBN  CONST_16  CBL   CBO  CBR  CAS     0.00   0.0  0
 VBN  CONST_17  CBM   CAQ  CAN  CAT     0.00   0.0  0
 VBN  CONST_18  CBM   CBP  CBS  CAT     0.00   0.0  0
 VBN  CONST_19  CBJ   CBR  CAS  CAM   180.00   0.0  0
 VBN  CONST_20  CBW   CBS  CAT  CAN   180.00   0.0  0
 VBN  CONST_21  CBL   CBO  CBR  CBJ   180.00   0.0  0
 VBN  CONST_22  CBW   CBS  CBP  CBM   180.00   0.0  0
 VBN  CONST_23  CAL   CAO  CBK  OAF   180.00   0.0  0
 VBN  CONST_24  CBQ   CBN  CBK  OAF   180.00   0.0  0
 VBN  CONST_25  CAM   CAP  CBL  OAG   180.00   0.0  0
 VBN  CONST_26  CBR   CBO  CBL  OAG   180.00   0.0  0
 VBN  CONST_27  CAN   CAQ  CBM  OAH   180.00   0.0  0
 VBN  CONST_28  CBS   CBP  CBM  OAH   180.00   0.0  0
 VBN  CONST_29  CAO   CBK  CBN  OAI   180.00   0.0  0
 VBN  CONST_30  CAR   CBQ  CBN  OAI   180.00   0.0  0
 VBN  CONST_31  CAP   CBL  CBO  OAJ   180.00   0.0  0
 VBN  CONST_32  CAS   CBR  CBO  OAJ   180.00   0.0  0
 VBN  CONST_33  CBJ   CBR  CBO  OAJ     0.00   0.0  0
 VBN  CONST_34  CAQ   CBM  CBP  OAK   180.00   0.0  0
 VBN  CONST_35  CAT   CBS  CBP  OAK   180.00   0.0  0
 VBN  CONST_36  CBW   CBS  CBP  OAK     0.00   0.0  0
 VBN  CONST_37  CBG   CBQ  CAR  CAL   180.00   0.0  0
 VBN  CONST_38  CBK   CBN  CBQ  CBG   180.00   0.0  0
 VBN  CONST_39  HAR   CAR  CAL  CAO   180.00   0.0  0
 VBN  CONST_40  HAS   CAS  CAM  CAP   180.00   0.0  0
 VBN  CONST_41  HAT   CAT  CAN  CAQ   180.00   0.0  0
 VBN  CONST_42  HAO   CAO  CAL  CAR   180.00   0.0  0
 VBN  CONST_43  HAP   CAP  CAM  CAS   180.00   0.0  0
 VBN  CONST_44  HAQ   CAQ  CAN  CAT   180.00   0.0  0
 VBN  CONST_45  HAL   CAL  CAO  CBK   180.00   0.0  0
 VBN  CONST_46  HAM   CAM  CAP  CBL   180.00   0.0  0
 VBN  CONST_47  HAN   CAN  CAQ  CBM   180.00   0.0  0
 VBN  CONST_48  CAY   NBY  C    CA    180.00   0.0  0
 VBN  CONST_49  CAZ   NBY  C    CA      0.00   0.0  0
 VBN  CONST_50  CBQ   CBG  NBB  CAW   180.00   0.0  0
 VBN  CONST_51  CBX   CBH  NBC  CAX   180.00   0.0  0
 VBN  CONST_52  HNBB  NBB  CBG  CBQ     0.00   0.0  0
 VBN  CONST_53  HNBC  NBC  CBH  CBX     0.00   0.0  0
 VBN  CONST_54  CAY   NBY  C    O       0.00   0.0  0
 VBN  CONST_55  CAZ   NBY  C    O     180.00   0.0  0
 VBN  CONST_56  CAW   NBB  CBG  OAC     0.00   0.0  0
 VBN  CONST_57  CAX   NBC  CBH  OAD     0.00   0.0  0
 VBN  Var_01    CAS   CBR  CBJ  N    -177.33  30.0  2
 VBN  Var_02    CBR   CBJ  N    CA   -176.62  30.0  1
 VBN  Var_03    NBD   CBW  CBS  CAT  -179.58  30.0  2
 VBN  Var_04    CAR   CBQ  CBG  OAC  -174.14  30.0  2
 VBN  Var_05    CAU   CAY  NBY  C      88.65  30.0  2
 VBN  Var_06    CAV   CAZ  NBY  C      87.49  30.0  2
 VBN  Var_07    CBG   NBB  CAW  CAU   164.45  30.0  3
 VBN  Var_08    CBH   NBC  CAX  CAV  -145.00  30.0  3
 VBN  Var_09    NBY   CAY  CAU  CAW   175.93  30.0  3
 VBN  Var_10    NBY   CAZ  CAV  CAX   177.37  30.0  3
 VBN  Var_11    NBB   CAW  CAU  CAY   178.67  30.0  3
 VBN  Var_12    NBC   CAX  CAV  CAZ  -179.09  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
 VBN  chir_01  CA   C    N    CB   negativ
 VBN  chir_02  CB   OG1  CA   CG2  negativ
 VBN  chir_03  CBU  CAB  OBF  CBX  negativ
 VBN  chir_04  CBX  NBD  CBU  CBH  negativ

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
 VBN  plan-1  CAL   0.020
 VBN  plan-1  CAO   0.020
 VBN  plan-1  CAR   0.020
 VBN  plan-1  CBG   0.020
 VBN  plan-1  CBK   0.020
 VBN  plan-1  CBN   0.020
 VBN  plan-1  CBQ   0.020
 VBN  plan-1  HAL   0.020
 VBN  plan-1  HAO   0.020
 VBN  plan-1  HAR   0.020
 VBN  plan-1  OAF   0.020
 VBN  plan-1  OAI   0.020
 VBN  plan-2  CAM   0.020
 VBN  plan-2  CAP   0.020
 VBN  plan-2  CAS   0.020
 VBN  plan-2  CBJ   0.020
 VBN  plan-2  CBL   0.020
 VBN  plan-2  CBO   0.020
 VBN  plan-2  CBR   0.020
 VBN  plan-2  HAM   0.020
 VBN  plan-2  HAP   0.020
 VBN  plan-2  HAS   0.020
 VBN  plan-2  OAG   0.020
 VBN  plan-2  OAJ   0.020
 VBN  plan-3  CAN   0.020
 VBN  plan-3  CAQ   0.020
 VBN  plan-3  CAT   0.020
 VBN  plan-3  CBM   0.020
 VBN  plan-3  CBP   0.020
 VBN  plan-3  CBS   0.020
 VBN  plan-3  CBW   0.020
 VBN  plan-3  HAN   0.020
 VBN  plan-3  HAQ   0.020
 VBN  plan-3  HAT   0.020
 VBN  plan-3  OAH   0.020
 VBN  plan-3  OAK   0.020
 VBN  plan-4  OAD   0.020
 VBN  plan-4  CAX   0.020
 VBN  plan-4  NBC   0.020
 VBN  plan-4  CBH   0.020
 VBN  plan-4  CBX   0.020
 VBN  plan-4  HNBC  0.020
 VBN  plan-5  C     0.020
 VBN  plan-5  O     0.020
 VBN  plan-5  CA    0.020
 VBN  plan-5  NBY   0.020
 VBN  plan-5  CAY   0.020
 VBN  plan-5  CAZ   0.020
 VBN  plan-6  OAC   0.020
 VBN  plan-6  CAW   0.020
 VBN  plan-6  NBB   0.020
 VBN  plan-6  CBG   0.020
 VBN  plan-6  CBQ   0.020
 VBN  plan-6  HNBB  0.020

