# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 15:19:44 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[hydroxy-[(1R)-2-phenyl-1-phenylmethoxycarbonylamino-ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc2onc(c2)c3ccccc3)C[P](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5
#
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
 3ES  3ES  '(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[hydroxy-[(1R)-2-phenyl-1-phenylmethoxycarbonylamino-ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]propanoic acid'  ligand  87  51  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3ES
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
 3ES  CBM   C  C      0   0.756  -3.7784   1.9576   0.8511
 3ES  OAB   O  O      0  -0.524  -3.1745   2.9047   1.3108
 3ES  OBJ   O  O2     0  -0.485  -4.8167   2.0788   0.0112
 3ES  CBB   C  CH2    0  -0.236  -5.2266   3.4070  -0.3246
 3ES  CBP   C  CR6    0   0.076  -6.3857   3.2797  -1.2664
 3ES  CAQ   C  CR16   0  -0.286  -7.6674   3.0429  -0.7755
 3ES  CAK   C  CR16   0  -0.243  -8.7396   2.8985  -1.6440
 3ES  CAH   C  CR16   0  -0.262  -8.5394   2.9893  -3.0163
 3ES  CAL   C  CR16   0  -0.242  -7.2652   3.2257  -3.5141
 3ES  CAR   C  CR16   0  -0.296  -6.1941   3.3683  -2.6413
 3ES  PBY   P  P      0   1.196  -1.1307  -0.1143   0.2709
 3ES  OAG   O  OP    -1  -0.782  -1.3435   0.9990  -0.7325
 3ES  CBX   C  CH1    0  -0.328  -2.2936   0.2140   1.7021
 3ES  NBI   N  NH1    0  -0.655  -3.5587   0.6618   1.1500
 3ES  CBE   C  CH2    0  -0.495  -2.5414  -0.9900   2.6108
 3ES  CBQ   C  C      0   0.099  -1.3029  -1.4624   3.3197
 3ES  CAS   C  C1     0  -0.299  -0.7209  -0.6752   4.3129
 3ES  CAM   C  C1     0  -0.245   0.4368  -1.0832   4.9590
 3ES  CAI   C  C1     0  -0.270   1.0284  -2.2965   4.6285
 3ES  CAN   C  C1     0  -0.225   0.4521  -3.0923   3.6493
 3ES  CAT   C  C1     0  -0.288  -0.6997  -2.6739   2.9964
 3ES  CBC   C  CH2    0  -0.537   2.9254  -0.5526   0.3037
 3ES  CBS   C  CR5    0   0.451   2.7790  -2.0126   0.5361
 3ES  CBA   C  CR15   0  -0.546   1.7316  -2.8578   0.4007
 3ES  OBK   O  O      0  -0.348   3.8485  -2.7025   0.9524
 3ES  NBG   N  N      0  -0.189   3.5217  -4.0159   1.1033
 3ES  CBU   C  CR5    0   0.244   2.2605  -4.1175   0.7800
 3ES  CBT   C  C      0   0.059   1.5479  -5.3964   0.8489
 3ES  CAU   C  C1     0  -0.289   2.1814  -6.5523   1.3089
 3ES  CAO   C  C1     0  -0.238   1.4901  -7.7509   1.3755
 3ES  CAJ   C  C1     0  -0.260   0.1572  -7.8132   0.9865
 3ES  CAP   C  C1     0  -0.236  -0.4802  -6.6678   0.5303
 3ES  CAV   C  C1     0  -0.322   0.2100  -5.4663   0.4613
 3ES  CBV   C  CH1    0  -0.394   1.5949   0.0608  -0.1529
 3ES  CBN   C  C      0   0.596   1.8727   1.4683  -0.6596
 3ES  OAC   O  O      0  -0.508   2.2481   2.3475   0.1063
 3ES  N     N  NH1    0  -0.618   1.7349   1.6370  -1.9800
 3ES  CA    C  CH1    0  -0.192   1.9365   2.8867  -2.6676
 3ES  C     C  C      0   0.418   0.8664   3.0846  -3.7658
 3ES  O     O  O      0  -0.593   0.2421   2.0743  -4.1405
 3ES  CB    C  CH2    0  -0.513   3.3260   2.9469  -3.3364
 3ES  CG    C  CR6    0   0.131   4.4526   2.6207  -2.4015
 3ES  CD1   C  CR16   0  -0.299   4.9959   1.3406  -2.3533
 3ES  CD2   C  CR16   0  -0.273   4.9649   3.5702  -1.5237
 3ES  CE1   C  CR16   0  -0.327   6.0099   1.0098  -1.4665
 3ES  CE2   C  CR16   0  -0.375   5.9800   3.2618  -0.6315
 3ES  CZ    C  CR6    0   0.334   6.5067   1.9732  -0.5950
 3ES  OH    O  OH1    0  -0.640   7.4954   1.6128   0.2542
 3ES  OXT   O  OC    -1  -0.611   0.7653   4.2429  -4.2110
 3ES  HBB1  H  HCH2   0   0.245  -4.4050   3.9496  -0.7963
 3ES  HBB2  H  HCH2   0   0.243  -5.5198   3.9512   0.5762
 3ES  HAQ   H  HCR6   0   0.254  -7.8280   2.9774   0.2943
 3ES  HAK   H  HCR6   0   0.257  -9.7318   2.7173  -1.2514
 3ES  HAH   H  HCR6   0   0.258  -9.3751   2.8797  -3.6952
 3ES  HAL   H  HCR6   0   0.258  -7.1044   3.2992  -4.5819
 3ES  HAR   H  HCR6   0   0.256  -5.2014   3.5558  -3.0335
 3ES  HBX   H  HCH1   0   0.257  -1.8835   1.0348   2.2934
 3ES  HBI   H  HNH1   0   0.387  -4.0666  -0.0171   0.6017
 3ES  HBE1  H  HCH2   0   0.247  -3.2985  -0.7128   3.3508
 3ES  HBE2  H  HCH2   0   0.241  -2.9602  -1.8063   2.0185
 3ES  HAS   H  H      0   0.243  -1.1776   0.2712   4.5813
 3ES  HAM   H  H      0   0.248   0.8765  -0.4560   5.7244
 3ES  HAI   H  H      0   0.248   1.9306  -2.6184   5.1327
 3ES  HAN   H  H      0   0.243   0.9049  -4.0398   3.3858
 3ES  HAT   H  H      0   0.238  -1.1274  -3.2888   2.2144
 3ES  HBC1  H  HCH2   0   0.289   3.6929  -0.3892  -0.4587
 3ES  HBC2  H  HCH2   0   0.268   3.2784  -0.0564   1.2121
 3ES  HBV   H  HCH1   0   0.255   1.2337  -0.5488  -0.9881
 3ES  HBA   H  HCR5   0   0.314   0.7204  -2.6025   0.1217
 3ES  HAU   H  H      0   0.256   3.2180  -6.5136   1.6175
 3ES  HAV   H  H      0   0.253  -0.3005  -4.5818   0.1003
 3ES  HAO   H  H      0   0.261   1.9925  -8.6403   1.7325
 3ES  HAJ   H  H      0   0.261  -0.3810  -8.7507   1.0382
 3ES  HAP   H  H      0   0.262  -1.5177  -6.7083   0.2255
 3ES  HBF1  H  HCH2   0   0.247   0.6286   0.9989   1.5458
 3ES  HBF2  H  HCH2   0   0.280   0.7350  -0.7391   1.6829
 3ES  H     H  HNH1   0   0.378   1.2184   0.9459  -2.5035
 3ES  HA    H  HCH1   0   0.235   1.8653   3.7005  -1.9433
 3ES  HB1C  H  HCH2   0   0.234   3.3387   2.2445  -4.1756
 3ES  HB2C  H  HCH2   0   0.241   3.4544   3.9461  -3.7575
 3ES  HD1   H  HCR6   0   0.241   4.6189   0.5780  -3.0249
 3ES  HD2   H  HCR6   0   0.240   4.5669   4.5786  -1.5314
 3ES  HE1   H  HCR6   0   0.254   6.4153   0.0053  -1.4489
 3ES  HE2   H  HCR6   0   0.261   6.3616   4.0260   0.0370
 3ES  HH    H  HOH1   0   0.470   7.7448   2.3593   0.8094
 3ES  OAD   O  O      0  -0.793  -1.3285  -1.5526  -0.1840
 3ES  CBF   C  CH2    0  -0.725   0.5528   0.0710   0.9745

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
 3ES  CAQ  CAK   aromatic  1.387  0.020  1.387
 3ES  CAQ  CBP   aromatic  1.393  0.020  1.393
 3ES  CAK  CAH   aromatic  1.390  0.020  1.390
 3ES  CAH  CAL   aromatic  1.388  0.020  1.388
 3ES  CAL  CAR   aromatic  1.389  0.020  1.389
 3ES  CAR  CBP   aromatic  1.391  0.020  1.391
 3ES  CBP  CBB   single    1.499  0.020  1.499
 3ES  CBB  OBJ   single    1.430  0.020  1.430
 3ES  OBJ  CBM   single    1.341  0.020  1.341
 3ES  CBM  OAB   double    1.214  0.020  1.214
 3ES  CBM  NBI   single    1.348  0.020  1.348
 3ES  NBI  CBX   single    1.451  0.020  1.451
 3ES  CBX  CBE   single    1.529  0.020  1.529
 3ES  CBX  PBY   single    1.873  0.020  1.873
 3ES  CBE  CBQ   single    1.503  0.020  1.503
 3ES  CBQ  CAS   aromatic  1.395  0.020  1.395
 3ES  CBQ  CAT   aromatic  1.391  0.020  1.391
 3ES  CAS  CAM   aromatic  1.387  0.020  1.387
 3ES  CAM  CAI   aromatic  1.390  0.020  1.390
 3ES  CAI  CAN   aromatic  1.387  0.020  1.387
 3ES  CAN  CAT   aromatic  1.389  0.020  1.389
 3ES  PBY  OAG   deloc     1.514  0.020  1.514
 3ES  PBY  OAD   deloc     1.521  0.020  1.521
 3ES  PBY  CBF   single    1.834  0.020  1.834
 3ES  CBF  CBV   single    1.535  0.020  1.535
 3ES  CBV  CBN   single    1.522  0.020  1.522
 3ES  CBV  CBC   single    1.535  0.020  1.535
 3ES  CBN  OAC   double    1.225  0.020  1.225
 3ES  CBN  N     single    1.338  0.020  1.338
 3ES  N    CA    single    1.441  0.020  1.441
 3ES  CA   C     single    1.546  0.020  1.546
 3ES  CA   CB    single    1.543  0.020  1.543
 3ES  C    OXT   deloc     1.245  0.020  1.245
 3ES  C    O     deloc     1.245  0.020  1.245
 3ES  CB   CG    single    1.500  0.020  1.500
 3ES  CG   CD1   aromatic  1.391  0.020  1.391
 3ES  CG   CD2   aromatic  1.391  0.020  1.391
 3ES  CD1  CE1   aromatic  1.387  0.020  1.387
 3ES  CE1  CZ    aromatic  1.391  0.020  1.391
 3ES  CZ   OH    single    1.352  0.020  1.352
 3ES  CZ   CE2   aromatic  1.393  0.020  1.393
 3ES  CE2  CD2   aromatic  1.386  0.020  1.386
 3ES  CBC  CBS   single    1.486  0.020  1.486
 3ES  CBS  CBA   aromatic  1.353  0.020  1.353
 3ES  CBS  OBK   aromatic  1.339  0.020  1.339
 3ES  CBA  CBU   aromatic  1.418  0.020  1.418
 3ES  OBK  NBG   aromatic  1.362  0.020  1.362
 3ES  NBG  CBU   aromatic  1.306  0.020  1.306
 3ES  CBU  CBT   single    1.466  0.020  1.466
 3ES  CBT  CAU   aromatic  1.396  0.020  1.396
 3ES  CBT  CAV   aromatic  1.395  0.020  1.395
 3ES  CAU  CAO   aromatic  1.385  0.020  1.385
 3ES  CAO  CAJ   aromatic  1.390  0.020  1.390
 3ES  CAJ  CAP   aromatic  1.388  0.020  1.388
 3ES  CAP  CAV   aromatic  1.387  0.020  1.387
 3ES  CAQ  HAQ   single    0.930  0.020  1.080
 3ES  CAK  HAK   single    0.930  0.020  1.080
 3ES  CAH  HAH   single    0.930  0.020  1.080
 3ES  CAL  HAL   single    0.930  0.020  1.080
 3ES  CAR  HAR   single    0.930  0.020  1.080
 3ES  CBB  HBB1  single    0.970  0.020  1.090
 3ES  CBB  HBB2  single    0.970  0.020  1.090
 3ES  NBI  HBI   single    0.890  0.020  1.040
 3ES  CBX  HBX   single    0.970  0.020  1.090
 3ES  CBE  HBE1  single    0.970  0.020  1.090
 3ES  CBE  HBE2  single    0.970  0.020  1.090
 3ES  CAS  HAS   single    0.930  0.020  1.080
 3ES  CAT  HAT   single    0.930  0.020  1.080
 3ES  CAM  HAM   single    0.930  0.020  1.080
 3ES  CAI  HAI   single    0.930  0.020  1.080
 3ES  CAN  HAN   single    0.930  0.020  1.080
 3ES  CBF  HBF1  single    0.970  0.020  1.090
 3ES  CBF  HBF2  single    0.970  0.020  1.090
 3ES  CBV  HBV   single    0.970  0.020  1.090
 3ES  CBC  HBC1  single    0.970  0.020  1.090
 3ES  CBC  HBC2  single    0.970  0.020  1.090
 3ES  N    H     single    0.860  0.020  1.020
 3ES  CA   HA    single    0.970  0.020  1.090
 3ES  CB   HB1C  single    0.970  0.020  1.090
 3ES  CB   HB2C  single    0.970  0.020  1.090
 3ES  CD1  HD1   single    0.930  0.020  1.080
 3ES  CD2  HD2   single    0.930  0.020  1.080
 3ES  CE1  HE1   single    0.930  0.020  1.080
 3ES  OH   HH    single    0.850  0.020  0.980
 3ES  CE2  HE2   single    0.930  0.020  1.080
 3ES  CBA  HBA   single    0.930  0.020  1.080
 3ES  CAU  HAU   single    0.930  0.020  1.080
 3ES  CAV  HAV   single    0.930  0.020  1.080
 3ES  CAO  HAO   single    0.930  0.020  1.080
 3ES  CAJ  HAJ   single    0.930  0.020  1.080
 3ES  CAP  HAP   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
 3ES  NBI   CBM  OBJ   110.61  3.000
 3ES  NBI   CBM  OAB   125.81  3.000
 3ES  OBJ   CBM  OAB   123.50  3.000
 3ES  CBB   OBJ  CBM   116.94  3.000
 3ES  HBB2  CBB  HBB1  108.10  3.000
 3ES  HBB2  CBB  CBP   110.67  3.000
 3ES  HBB1  CBB  CBP   110.66  3.000
 3ES  HBB2  CBB  OBJ   110.23  3.000
 3ES  HBB1  CBB  OBJ   110.32  3.000
 3ES  CBP   CBB  OBJ   106.88  3.000
 3ES  CAR   CBP  CAQ   119.08  3.000
 3ES  CAR   CBP  CBB   120.61  3.000
 3ES  CAQ   CBP  CBB   120.30  3.000
 3ES  HAQ   CAQ  CAK   119.81  3.000
 3ES  HAQ   CAQ  CBP   119.65  3.000
 3ES  CAK   CAQ  CBP   120.55  3.000
 3ES  HAK   CAK  CAH   120.07  3.000
 3ES  HAK   CAK  CAQ   119.93  3.000
 3ES  CAH   CAK  CAQ   120.00  3.000
 3ES  HAH   CAH  CAL   120.06  3.000
 3ES  HAH   CAH  CAK   120.11  3.000
 3ES  CAL   CAH  CAK   119.83  3.000
 3ES  HAL   CAL  CAR   119.89  3.000
 3ES  HAL   CAL  CAH   120.11  3.000
 3ES  CAR   CAL  CAH   119.99  3.000
 3ES  HAR   CAR  CAL   119.78  3.000
 3ES  HAR   CAR  CBP   119.66  3.000
 3ES  CAL   CAR  CBP   120.56  3.000
 3ES  CBF   PBY  CBX   105.02  3.000
 3ES  CBF   PBY  OAG   108.00  3.000
 3ES  CBX   PBY  OAG   106.88  3.000
 3ES  CBF   PBY  OAD   109.24  3.000
 3ES  OAG   PBY  OAD   118.60  3.000
 3ES  CBX   PBY  OAD   108.27  3.000
 3ES  HBX   CBX  CBE   109.33  3.000
 3ES  HBX   CBX  NBI   107.55  3.000
 3ES  CBE   CBX  NBI   109.14  3.000
 3ES  HBX   CBX  PBY   108.21  3.000
 3ES  CBE   CBX  PBY   114.63  3.000
 3ES  NBI   CBX  PBY   107.74  3.000
 3ES  HBI   NBI  CBX   115.95  3.000
 3ES  HBI   NBI  CBM   116.36  3.000
 3ES  CBX   NBI  CBM   121.54  3.000
 3ES  HBE2  CBE  HBE1  106.91  3.000
 3ES  HBE2  CBE  CBQ   109.69  3.000
 3ES  HBE1  CBE  CBQ   109.32  3.000
 3ES  HBE2  CBE  CBX   109.17  3.000
 3ES  HBE1  CBE  CBX   108.34  3.000
 3ES  CBQ   CBE  CBX   113.22  3.000
 3ES  CAT   CBQ  CAS   118.43  3.000
 3ES  CAT   CBQ  CBE   121.41  3.000
 3ES  CAS   CBQ  CBE   120.15  3.000
 3ES  HAS   CAS  CAM   119.53  3.000
 3ES  HAS   CAS  CBQ   119.54  3.000
 3ES  CAM   CAS  CBQ   120.93  3.000
 3ES  HAM   CAM  CAI   120.06  3.000
 3ES  HAM   CAM  CAS   119.85  3.000
 3ES  CAI   CAM  CAS   120.09  3.000
 3ES  HAI   CAI  CAN   120.29  3.000
 3ES  HAI   CAI  CAM   120.24  3.000
 3ES  CAN   CAI  CAM   119.46  3.000
 3ES  HAN   CAN  CAT   119.75  3.000
 3ES  HAN   CAN  CAI   120.01  3.000
 3ES  CAT   CAN  CAI   120.24  3.000
 3ES  HAT   CAT  CAN   119.75  3.000
 3ES  HAT   CAT  CBQ   119.40  3.000
 3ES  CAN   CAT  CBQ   120.84  3.000
 3ES  HBC2  CBC  HBC1  106.53  3.000
 3ES  HBC2  CBC  CBV   110.22  3.000
 3ES  HBC1  CBC  CBV   109.95  3.000
 3ES  HBC2  CBC  CBS   110.35  3.000
 3ES  HBC1  CBC  CBS   108.96  3.000
 3ES  CBV   CBC  CBS   110.73  3.000
 3ES  OBK   CBS  CBA   109.13  3.000
 3ES  OBK   CBS  CBC   118.44  3.000
 3ES  CBA   CBS  CBC   132.42  3.000
 3ES  HBA   CBA  CBU   128.94  3.000
 3ES  HBA   CBA  CBS   127.12  3.000
 3ES  CBU   CBA  CBS   103.85  3.000
 3ES  NBG   OBK  CBS   109.86  3.000
 3ES  CBU   NBG  OBK   106.22  3.000
 3ES  CBT   CBU  NBG   121.72  3.000
 3ES  CBT   CBU  CBA   127.33  3.000
 3ES  NBG   CBU  CBA   110.93  3.000
 3ES  CAV   CBT  CAU   119.04  3.000
 3ES  CAV   CBT  CBU   119.81  3.000
 3ES  CAU   CBT  CBU   121.15  3.000
 3ES  HAU   CAU  CAO   119.69  3.000
 3ES  HAU   CAU  CBT   119.93  3.000
 3ES  CAO   CAU  CBT   120.38  3.000
 3ES  HAO   CAO  CAJ   120.05  3.000
 3ES  HAO   CAO  CAU   119.69  3.000
 3ES  CAJ   CAO  CAU   120.26  3.000
 3ES  HAJ   CAJ  CAP   120.15  3.000
 3ES  HAJ   CAJ  CAO   120.16  3.000
 3ES  CAP   CAJ  CAO   119.69  3.000
 3ES  HAP   CAP  CAV   119.70  3.000
 3ES  HAP   CAP  CAJ   120.13  3.000
 3ES  CAV   CAP  CAJ   120.17  3.000
 3ES  HAV   CAV  CAP   119.29  3.000
 3ES  HAV   CAV  CBT   120.25  3.000
 3ES  CAP   CAV  CBT   120.46  3.000
 3ES  HBV   CBV  CBN   108.73  3.000
 3ES  HBV   CBV  CBF   109.87  3.000
 3ES  CBN   CBV  CBF   111.24  3.000
 3ES  HBV   CBV  CBC   106.88  3.000
 3ES  CBN   CBV  CBC   108.09  3.000
 3ES  CBF   CBV  CBC   111.88  3.000
 3ES  N     CBN  OAC   123.92  3.000
 3ES  N     CBN  CBV   115.24  3.000
 3ES  OAC   CBN  CBV   120.77  3.000
 3ES  H     N    CA    114.72  3.000
 3ES  H     N    CBN   118.57  3.000
 3ES  CA    N    CBN   124.46  3.000
 3ES  HA    CA   CB    108.49  3.000
 3ES  HA    CA   C     109.31  3.000
 3ES  CB    CA   C     108.08  3.000
 3ES  HA    CA   N     108.72  3.000
 3ES  CB    CA   N     111.51  3.000
 3ES  C     CA   N     110.68  3.000
 3ES  OXT   C    O     127.33  3.000
 3ES  O     C    CA    117.19  3.000
 3ES  OXT   C    CA    115.42  3.000
 3ES  HB2C  CB   HB1C  106.87  3.000
 3ES  HB2C  CB   CG    110.55  3.000
 3ES  HB1C  CB   CG    109.24  3.000
 3ES  HB2C  CB   CA    107.99  3.000
 3ES  HB1C  CB   CA    108.53  3.000
 3ES  CG    CB   CA    113.43  3.000
 3ES  CD2   CG   CD1   117.53  3.000
 3ES  CD2   CG   CB    121.43  3.000
 3ES  CD1   CG   CB    121.00  3.000
 3ES  HD1   CD1  CE1   118.85  3.000
 3ES  HD1   CD1  CG    119.34  3.000
 3ES  CE1   CD1  CG    121.81  3.000
 3ES  HD2   CD2  CE2   118.71  3.000
 3ES  HD2   CD2  CG    119.69  3.000
 3ES  CE2   CD2  CG    121.60  3.000
 3ES  HE1   CE1  CZ    119.90  3.000
 3ES  HE1   CE1  CD1   120.34  3.000
 3ES  CZ    CE1  CD1   119.77  3.000
 3ES  HE2   CE2  CZ    120.18  3.000
 3ES  HE2   CE2  CD2   119.83  3.000
 3ES  CZ    CE2  CD2   119.98  3.000
 3ES  OH    CZ   CE2   122.66  3.000
 3ES  CE2   CZ   CE1   119.30  3.000
 3ES  OH    CZ   CE1   118.04  3.000
 3ES  HH    OH   CZ    110.17  3.000
 3ES  HBF2  CBF  HBF1  106.22  3.000
 3ES  HBF2  CBF  CBV   111.00  3.000
 3ES  HBF1  CBF  CBV   110.04  3.000
 3ES  HBF2  CBF  PBY   109.10  3.000
 3ES  HBF1  CBF  PBY   110.50  3.000
 3ES  CBV   CBF  PBY   109.92  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
 3ES  CONST_01  CAH  CAK  CAQ  CBP    0.00   0.0  0
 3ES  CONST_02  CAH  CAL  CAR  CBP    0.00   0.0  0
 3ES  CONST_03  CAL  CAH  CAK  CAQ    0.00   0.0  0
 3ES  CONST_04  CAL  CAR  CBP  CAQ    0.00   0.0  0
 3ES  CONST_05  CAR  CBP  CAQ  CAK    0.00   0.0  0
 3ES  CONST_06  CAR  CAL  CAH  CAK    0.00   0.0  0
 3ES  CONST_07  CAI  CAM  CAS  CBQ    0.00   0.0  0
 3ES  CONST_08  CAI  CAN  CAT  CBQ    0.00   0.0  0
 3ES  CONST_09  CAN  CAT  CBQ  CAS    0.00   0.0  0
 3ES  CONST_10  CAN  CAI  CAM  CAS    0.00   0.0  0
 3ES  CONST_11  CAT  CBQ  CAS  CAM    0.00   0.0  0
 3ES  CONST_12  CAT  CAN  CAI  CAM    0.00   0.0  0
 3ES  CONST_13  NBG  CBU  CBA  CBS    0.00   0.0  0
 3ES  CONST_14  CBT  CBU  CBA  CBS  180.00   0.0  0
 3ES  CONST_15  CBU  NBG  OBK  CBS    0.00   0.0  0
 3ES  CONST_16  NBG  OBK  CBS  CBA    0.00   0.0  0
 3ES  CONST_17  OBK  NBG  CBU  CBA    0.00   0.0  0
 3ES  CONST_18  CAU  CBT  CBU  CBA  180.00   0.0  0
 3ES  CONST_19  CAV  CBT  CBU  CBA    0.00   0.0  0
 3ES  CONST_20  CBU  CBA  CBS  OBK    0.00   0.0  0
 3ES  CONST_21  CBT  CBU  NBG  OBK  180.00   0.0  0
 3ES  CONST_22  CAU  CBT  CBU  NBG    0.00   0.0  0
 3ES  CONST_23  CAV  CBT  CBU  NBG  180.00   0.0  0
 3ES  CONST_24  CAO  CAU  CBT  CBU  180.00   0.0  0
 3ES  CONST_25  CAP  CAV  CBT  CBU  180.00   0.0  0
 3ES  CONST_26  CAJ  CAO  CAU  CBT    0.00   0.0  0
 3ES  CONST_27  CAJ  CAP  CAV  CBT    0.00   0.0  0
 3ES  CONST_28  CAP  CAV  CBT  CAU    0.00   0.0  0
 3ES  CONST_29  CAP  CAJ  CAO  CAU    0.00   0.0  0
 3ES  CONST_30  CAV  CBT  CAU  CAO    0.00   0.0  0
 3ES  CONST_31  CAV  CAP  CAJ  CAO    0.00   0.0  0
 3ES  CONST_32  CZ   CE1  CD1  CG     0.00   0.0  0
 3ES  CONST_33  CZ   CE2  CD2  CG     0.00   0.0  0
 3ES  CONST_34  CE2  CD2  CG   CD1    0.00   0.0  0
 3ES  CONST_35  CE2  CZ   CE1  CD1    0.00   0.0  0
 3ES  CONST_36  CE1  CD1  CG   CD2    0.00   0.0  0
 3ES  CONST_37  CE1  CZ   CE2  CD2    0.00   0.0  0
 3ES  CONST_38  CAK  CAQ  CBP  CBB  180.00   0.0  0
 3ES  CONST_39  CAL  CAR  CBP  CBB  180.00   0.0  0
 3ES  CONST_40  CAM  CAS  CBQ  CBE  180.00   0.0  0
 3ES  CONST_41  CAN  CAT  CBQ  CBE  180.00   0.0  0
 3ES  CONST_42  CBU  CBA  CBS  CBC  180.00   0.0  0
 3ES  CONST_43  NBG  OBK  CBS  CBC  180.00   0.0  0
 3ES  CONST_44  CE1  CD1  CG   CB   180.00   0.0  0
 3ES  CONST_45  CE2  CD2  CG   CB   180.00   0.0  0
 3ES  CONST_46  OH   CZ   CE1  CD1  180.00   0.0  0
 3ES  CONST_47  OH   CZ   CE2  CD2  180.00   0.0  0
 3ES  CONST_48  HAK  CAK  CAQ  CBP  180.00   0.0  0
 3ES  CONST_49  HAL  CAL  CAR  CBP  180.00   0.0  0
 3ES  CONST_50  HAH  CAH  CAK  CAQ  180.00   0.0  0
 3ES  CONST_51  HAR  CAR  CBP  CAQ  180.00   0.0  0
 3ES  CONST_52  HAQ  CAQ  CAK  CAH  180.00   0.0  0
 3ES  CONST_53  HAM  CAM  CAS  CBQ  180.00   0.0  0
 3ES  CONST_54  HAN  CAN  CAT  CBQ  180.00   0.0  0
 3ES  CONST_55  HAT  CAT  CBQ  CAS  180.00   0.0  0
 3ES  CONST_56  HAI  CAI  CAM  CAS  180.00   0.0  0
 3ES  CONST_57  HAS  CAS  CAM  CAI  180.00   0.0  0
 3ES  CONST_58  HBA  CBA  CBS  OBK  180.00   0.0  0
 3ES  CONST_59  HAU  CAU  CBT  CBU    0.00   0.0  0
 3ES  CONST_60  HAV  CAV  CBT  CBU    0.00   0.0  0
 3ES  CONST_61  HAO  CAO  CAU  CBT  180.00   0.0  0
 3ES  CONST_62  HAP  CAP  CAV  CBT  180.00   0.0  0
 3ES  CONST_63  HAJ  CAJ  CAO  CAU  180.00   0.0  0
 3ES  CONST_64  HE1  CE1  CD1  CG   180.00   0.0  0
 3ES  CONST_65  HE2  CE2  CD2  CG   180.00   0.0  0
 3ES  CONST_66  HD2  CD2  CG   CD1  180.00   0.0  0
 3ES  CONST_67  HD1  CD1  CG   CD2  180.00   0.0  0
 3ES  CONST_68  CA   N    CBN  CBV  180.00   0.0  0
 3ES  CONST_69  CA   N    CBN  OAC    0.00   0.0  0
 3ES  Var_01    CAQ  CBP  CBB  OBJ   81.41  30.0  3
 3ES  Var_02    CAS  CBQ  CBE  CBX   68.83  30.0  2
 3ES  Var_03    CBV  CBC  CBS  CBA    1.18  30.0  1
 3ES  Var_04    CD1  CG   CB   CA    97.00  30.0  2
 3ES  Var_05    CBP  CBB  OBJ  CBM  179.84  30.0  1
 3ES  Var_06    CBX  NBI  CBM  OAB  -21.48  30.0  2
 3ES  Var_07    NBI  CBM  OBJ  CBB  175.86  30.0  3
 3ES  Var_08    CBV  CBF  PBY  OAD   73.65  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
 3ES  chir_02  CBX  NBI  CBE  PBY  negativ
 3ES  chir_03  CBV  CBC  CBN  CBF  positiv
 3ES  chir_04  CA   N    C    CB   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
 3ES  plan-1  CBC  0.020
 3ES  plan-1  CBS  0.020
 3ES  plan-1  CBA  0.020
 3ES  plan-1  OBK  0.020
 3ES  plan-1  NBG  0.020
 3ES  plan-1  CBU  0.020
 3ES  plan-1  CBT  0.020
 3ES  plan-1  HBA  0.020
 3ES  plan-2  CBB  0.020
 3ES  plan-2  CBP  0.020
 3ES  plan-2  CAQ  0.020
 3ES  plan-2  CAK  0.020
 3ES  plan-2  CAH  0.020
 3ES  plan-2  CAL  0.020
 3ES  plan-2  CAR  0.020
 3ES  plan-2  HAQ  0.020
 3ES  plan-2  HAK  0.020
 3ES  plan-2  HAH  0.020
 3ES  plan-2  HAL  0.020
 3ES  plan-2  HAR  0.020
 3ES  plan-3  CBE  0.020
 3ES  plan-3  CBQ  0.020
 3ES  plan-3  CAS  0.020
 3ES  plan-3  CAM  0.020
 3ES  plan-3  CAI  0.020
 3ES  plan-3  CAN  0.020
 3ES  plan-3  CAT  0.020
 3ES  plan-3  HAS  0.020
 3ES  plan-3  HAM  0.020
 3ES  plan-3  HAI  0.020
 3ES  plan-3  HAN  0.020
 3ES  plan-3  HAT  0.020
 3ES  plan-4  CBU  0.020
 3ES  plan-4  CBT  0.020
 3ES  plan-4  CAU  0.020
 3ES  plan-4  CAO  0.020
 3ES  plan-4  CAJ  0.020
 3ES  plan-4  CAP  0.020
 3ES  plan-4  CAV  0.020
 3ES  plan-4  HAU  0.020
 3ES  plan-4  HAV  0.020
 3ES  plan-4  HAO  0.020
 3ES  plan-4  HAJ  0.020
 3ES  plan-4  HAP  0.020
 3ES  plan-5  CB   0.020
 3ES  plan-5  CG   0.020
 3ES  plan-5  CD1  0.020
 3ES  plan-5  CD2  0.020
 3ES  plan-5  CE1  0.020
 3ES  plan-5  CE2  0.020
 3ES  plan-5  CZ   0.020
 3ES  plan-5  OH   0.020
 3ES  plan-5  HD1  0.020
 3ES  plan-5  HD2  0.020
 3ES  plan-5  HE1  0.020
 3ES  plan-5  HE2  0.020
 3ES  plan-6  CBV  0.020
 3ES  plan-6  CBN  0.020
 3ES  plan-6  OAC  0.020
 3ES  plan-6  N    0.020
 3ES  plan-6  CA   0.020
 3ES  plan-6  H    0.020
 3ES  plan-7  CA   0.020
 3ES  plan-7  C    0.020
 3ES  plan-7  O    0.020
 3ES  plan-7  OXT  0.020
 3ES  plan-8  CBM  0.020
 3ES  plan-8  OAB  0.020
 3ES  plan-8  OBJ  0.020
 3ES  plan-8  NBI  0.020

