# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:35:40 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 3-[(R)-[(2-aminoethyl)sulfanyl](3-ethylphenyl)phenylmethyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(c1)[C@](SCCN)(c2ccccc2)c3cccc(O)c3
#
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
 V02  V02  3-[(R)-[(2-aminoethyl)sulfanyl](3-ethylphenyl)phenylmethyl]phenol  ligand  51  26  .  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_V02
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
 V02  CAA   C  CH3   0  -0.655  -3.6347  -3.7695  -0.0460
 V02  CAU   C  CH2   0  -0.504  -2.4870  -3.6920   0.9595
 V02  CAV   C  CR6   0   0.145  -1.2391  -3.1284   0.3379
 V02  CAK   C  CR16  0  -0.324  -0.3327  -3.9582  -0.3211
 V02  CAQ   C  CR16  0  -0.323  -0.9936  -1.7621   0.3577
 V02  CAY   C  CR6   0   0.199   0.1276  -1.2010  -0.2568
 V02  CAP   C  CR16  0  -0.348   1.0106  -2.0466  -0.9131
 V02  CAJ   C  CR16  0  -0.223   0.7809  -3.4183  -0.9408
 V02  CAZ   C  CT    0  -0.436   0.3118   0.3146  -0.1606
 V02  CAN   C  CR16  0  -0.259   0.8593   2.1259   1.5099
 V02  CAH   C  CR16  0  -0.246   1.2409   2.5696   2.7636
 V02  CAE   C  CR16  0  -0.266   1.4867   1.6575   3.7851
 V02  CAI   C  CR16  0  -0.242   1.3480   0.3044   3.5301
 V02  CAO   C  CR16  0  -0.298   0.9571  -0.1391   2.2696
 V02  CAX   C  CR6   0   0.144   0.6974   0.7626   1.2443
 V02  SAT   S  S2    0   0.017   1.6158   0.9522  -1.3118
 V02  CAS   C  CH2   0  -0.554   3.1671   0.5790  -0.4408
 V02  CAR   C  CH2   0  -0.277   4.3016   0.5773  -1.4563
 V02  NAB   N  NH2   0  -0.797   5.5678   0.3812  -0.7695
 V02  CAG   C  CR16  0  -0.232  -2.5023   1.3468  -2.4983
 V02  CAM   C  CR16  0  -0.298  -1.3131   0.8204  -2.0194
 V02  CAW   C  CR6   0   0.189  -0.9831   0.9536  -0.6707
 V02  CAL   C  CR16  0  -0.452  -1.8753   1.5920   0.1810
 V02  CAF   C  CR6   0   0.385  -3.0740   2.1129  -0.3053
 V02  CAD   C  CR16  0  -0.353  -3.3889   1.9976  -1.6542
 V02  OAC   O  OH1   0  -0.634  -3.9582   2.7385   0.4979
 V02  HAA1  H  HCH3  0   0.225  -3.8928  -2.7789  -0.4225
 V02  HAA2  H  HCH3  0   0.226  -3.3651  -4.3905  -0.9012
 V02  HAA3  H  HCH3  0   0.231  -4.5276  -4.1979   0.4101
 V02  HAU1  H  HCH2  0   0.239  -2.7891  -3.0749   1.8088
 V02  HAU2  H  HCH2  0   0.239  -2.2827  -4.6891   1.3562
 V02  HAQ   H  HCR6  0   0.250  -1.6997  -1.1157   0.8678
 V02  HAK   H  HCR6  0   0.246  -0.5048  -5.0280  -0.3504
 V02  HAJ   H  HCR6  0   0.252   1.4807  -4.0640  -1.4559
 V02  HAP   H  HCR6  0   0.258   1.8774  -1.6496  -1.4227
 V02  HAN   H  HCR6  0   0.258   0.6946   2.8486   0.7203
 V02  HAO   H  HCR6  0   0.258   0.8636  -1.2030   2.1016
 V02  HAH   H  HCR6  0   0.256   1.3544   3.6309   2.9438
 V02  HAE   H  HCR6  0   0.256   1.7908   2.0027   4.7646
 V02  HAI   H  HCR6  0   0.255   1.5455  -0.4204   4.3094
 V02  HAS1  H  HCH2  0   0.271   3.3395   1.3332   0.3291
 V02  HAS2  H  HCH2  0   0.269   3.1054  -0.3931   0.0487
 V02  HAR1  H  HCH2  0   0.233   4.1533  -0.2499  -2.1537
 V02  HAR2  H  HCH2  0   0.207   4.2612   1.4995  -2.0532
 V02  HAB1  H  HNH2  0   0.353   6.2999   0.2377  -1.4530
 V02  HAB2  H  HNH2  0   0.344   5.8181   1.2279  -0.2741
 V02  HAL   H  HCR6  0   0.274  -1.6556   1.6852   1.2376
 V02  HAM   H  HCR6  0   0.252  -0.6523   0.2957  -2.6978
 V02  HAD   H  HCR6  0   0.263  -4.3169   2.4078  -2.0318
 V02  HAC   H  HOH1  0   0.474  -3.6275   2.7693   1.4026
 V02  HAG   H  HCR6  0   0.257  -2.7467   1.2457  -3.5479

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
 V02  CAA  CAU   single    1.528  0.020  1.528
 V02  CAU  CAV   single    1.504  0.020  1.504
 V02  CAV  CAQ   aromatic  1.388  0.020  1.388
 V02  CAV  CAK   aromatic  1.394  0.020  1.394
 V02  CAQ  CAY   aromatic  1.396  0.020  1.396
 V02  CAK  CAJ   aromatic  1.384  0.020  1.384
 V02  CAJ  CAP   aromatic  1.391  0.020  1.391
 V02  CAP  CAY   aromatic  1.388  0.020  1.388
 V02  CAY  CAZ   single    1.530  0.020  1.530
 V02  CAZ  CAX   single    1.524  0.020  1.524
 V02  CAZ  SAT   single    1.853  0.020  1.853
 V02  CAZ  CAW   single    1.531  0.020  1.531
 V02  CAX  CAN   aromatic  1.398  0.020  1.398
 V02  CAX  CAO   aromatic  1.390  0.020  1.390
 V02  CAN  CAH   aromatic  1.384  0.020  1.384
 V02  CAH  CAE   aromatic  1.391  0.020  1.391
 V02  CAE  CAI   aromatic  1.384  0.020  1.384
 V02  CAI  CAO   aromatic  1.392  0.020  1.392
 V02  SAT  CAS   single    1.818  0.020  1.818
 V02  CAS  CAR   single    1.523  0.020  1.523
 V02  CAR  NAB   single    1.454  0.020  1.454
 V02  CAW  CAL   aromatic  1.389  0.020  1.389
 V02  CAW  CAM   aromatic  1.395  0.020  1.395
 V02  CAL  CAF   aromatic  1.394  0.020  1.394
 V02  CAF  CAD   aromatic  1.390  0.020  1.390
 V02  CAF  OAC   single    1.348  0.020  1.348
 V02  CAD  CAG   aromatic  1.386  0.020  1.386
 V02  CAG  CAM   aromatic  1.386  0.020  1.386
 V02  CAA  HAA1  single    0.970  0.020  1.090
 V02  CAA  HAA2  single    0.970  0.020  1.090
 V02  CAA  HAA3  single    0.970  0.020  1.090
 V02  CAU  HAU1  single    0.970  0.020  1.090
 V02  CAU  HAU2  single    0.970  0.020  1.090
 V02  CAQ  HAQ   single    0.930  0.020  1.080
 V02  CAK  HAK   single    0.930  0.020  1.080
 V02  CAJ  HAJ   single    0.930  0.020  1.080
 V02  CAP  HAP   single    0.930  0.020  1.080
 V02  CAN  HAN   single    0.930  0.020  1.080
 V02  CAO  HAO   single    0.930  0.020  1.080
 V02  CAH  HAH   single    0.930  0.020  1.080
 V02  CAE  HAE   single    0.930  0.020  1.080
 V02  CAI  HAI   single    0.930  0.020  1.080
 V02  CAS  HAS1  single    0.970  0.020  1.090
 V02  CAS  HAS2  single    0.970  0.020  1.090
 V02  CAR  HAR1  single    0.970  0.020  1.090
 V02  CAR  HAR2  single    0.970  0.020  1.090
 V02  NAB  HAB1  single    0.890  0.020  1.040
 V02  NAB  HAB2  single    0.890  0.020  1.040
 V02  CAL  HAL   single    0.930  0.020  1.080
 V02  CAM  HAM   single    0.930  0.020  1.080
 V02  CAD  HAD   single    0.930  0.020  1.080
 V02  OAC  HAC   single    0.850  0.020  0.980
 V02  CAG  HAG   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
 V02  HAA3  CAA  HAA2  107.86  3.000
 V02  HAA3  CAA  HAA1  107.91  3.000
 V02  HAA2  CAA  HAA1  107.75  3.000
 V02  HAA3  CAA  CAU   111.09  3.000
 V02  HAA2  CAA  CAU   111.05  3.000
 V02  HAA1  CAA  CAU   111.03  3.000
 V02  HAU2  CAU  HAU1  106.56  3.000
 V02  HAU2  CAU  CAV   109.69  3.000
 V02  HAU1  CAU  CAV   109.82  3.000
 V02  HAU2  CAU  CAA   109.47  3.000
 V02  HAU1  CAU  CAA   109.43  3.000
 V02  CAV   CAU  CAA   111.73  3.000
 V02  CAQ   CAV  CAK   118.51  3.000
 V02  CAK   CAV  CAU   120.78  3.000
 V02  CAQ   CAV  CAU   120.65  3.000
 V02  HAK   CAK  CAJ   120.04  3.000
 V02  HAK   CAK  CAV   119.79  3.000
 V02  CAJ   CAK  CAV   120.17  3.000
 V02  HAQ   CAQ  CAY   119.35  3.000
 V02  HAQ   CAQ  CAV   118.56  3.000
 V02  CAY   CAQ  CAV   122.09  3.000
 V02  CAZ   CAY  CAP   123.84  3.000
 V02  CAZ   CAY  CAQ   117.85  3.000
 V02  CAP   CAY  CAQ   118.31  3.000
 V02  HAP   CAP  CAJ   119.02  3.000
 V02  HAP   CAP  CAY   120.62  3.000
 V02  CAJ   CAP  CAY   120.35  3.000
 V02  HAJ   CAJ  CAP   119.40  3.000
 V02  HAJ   CAJ  CAK   120.03  3.000
 V02  CAP   CAJ  CAK   120.57  3.000
 V02  CAW   CAZ  SAT   104.16  3.000
 V02  CAW   CAZ  CAX   113.47  3.000
 V02  SAT   CAZ  CAX   107.07  3.000
 V02  CAW   CAZ  CAY   106.89  3.000
 V02  SAT   CAZ  CAY   112.75  3.000
 V02  CAX   CAZ  CAY   112.31  3.000
 V02  HAN   CAN  CAX   119.64  3.000
 V02  HAN   CAN  CAH   119.24  3.000
 V02  CAX   CAN  CAH   121.12  3.000
 V02  HAH   CAH  CAE   120.13  3.000
 V02  HAH   CAH  CAN   119.62  3.000
 V02  CAE   CAH  CAN   120.25  3.000
 V02  HAE   CAE  CAI   120.46  3.000
 V02  HAE   CAE  CAH   120.33  3.000
 V02  CAI   CAE  CAH   119.21  3.000
 V02  HAI   CAI  CAO   119.32  3.000
 V02  HAI   CAI  CAE   120.25  3.000
 V02  CAO   CAI  CAE   120.43  3.000
 V02  HAO   CAO  CAX   120.51  3.000
 V02  HAO   CAO  CAI   118.59  3.000
 V02  CAX   CAO  CAI   120.91  3.000
 V02  CAO   CAX  CAN   118.08  3.000
 V02  CAO   CAX  CAZ   122.45  3.000
 V02  CAN   CAX  CAZ   119.40  3.000
 V02  CAS   SAT  CAZ   103.43  3.000
 V02  HAS2  CAS  HAS1  107.96  3.000
 V02  HAS2  CAS  CAR   109.92  3.000
 V02  HAS1  CAS  CAR   110.70  3.000
 V02  HAS2  CAS  SAT   110.48  3.000
 V02  HAS1  CAS  SAT   109.33  3.000
 V02  CAR   CAS  SAT   108.45  3.000
 V02  HAR2  CAR  HAR1  106.48  3.000
 V02  HAR2  CAR  NAB   113.69  3.000
 V02  HAR1  CAR  NAB   108.53  3.000
 V02  HAR2  CAR  CAS   109.50  3.000
 V02  HAR1  CAR  CAS   109.00  3.000
 V02  NAB   CAR  CAS   109.51  3.000
 V02  HAB2  NAB  HAB1  105.68  3.000
 V02  HAB2  NAB  CAR   109.49  3.000
 V02  HAB1  NAB  CAR   109.28  3.000
 V02  HAG   CAG  CAD   119.33  3.000
 V02  HAG   CAG  CAM   119.57  3.000
 V02  CAD   CAG  CAM   121.11  3.000
 V02  HAM   CAM  CAW   120.51  3.000
 V02  HAM   CAM  CAG   119.42  3.000
 V02  CAW   CAM  CAG   120.06  3.000
 V02  CAL   CAW  CAM   119.00  3.000
 V02  CAM   CAW  CAZ   118.83  3.000
 V02  CAL   CAW  CAZ   122.05  3.000
 V02  HAL   CAL  CAF   118.84  3.000
 V02  HAL   CAL  CAW   120.49  3.000
 V02  CAF   CAL  CAW   120.67  3.000
 V02  OAC   CAF  CAD   117.90  3.000
 V02  OAC   CAF  CAL   121.95  3.000
 V02  CAD   CAF  CAL   120.15  3.000
 V02  HAD   CAD  CAF   120.09  3.000
 V02  HAD   CAD  CAG   120.91  3.000
 V02  CAF   CAD  CAG   119.01  3.000
 V02  HAC   OAC  CAF   110.43  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
 V02  CONST_01  CAP   CAY  CAQ  CAV    0.00   0.0  0
 V02  CONST_02  CAP   CAJ  CAK  CAV    0.00   0.0  0
 V02  CONST_03  CAY   CAQ  CAV  CAK    0.00   0.0  0
 V02  CONST_04  CAY   CAP  CAJ  CAK    0.00   0.0  0
 V02  CONST_05  CAJ   CAK  CAV  CAQ    0.00   0.0  0
 V02  CONST_06  CAJ   CAP  CAY  CAQ    0.00   0.0  0
 V02  CONST_07  CAI   CAO  CAX  CAN    0.00   0.0  0
 V02  CONST_08  CAI   CAE  CAH  CAN    0.00   0.0  0
 V02  CONST_09  CAO   CAX  CAN  CAH    0.00   0.0  0
 V02  CONST_10  CAO   CAI  CAE  CAH    0.00   0.0  0
 V02  CONST_11  CAX   CAN  CAH  CAE    0.00   0.0  0
 V02  CONST_12  CAX   CAO  CAI  CAE    0.00   0.0  0
 V02  CONST_13  CAL   CAF  CAD  CAG    0.00   0.0  0
 V02  CONST_14  CAL   CAW  CAM  CAG    0.00   0.0  0
 V02  CONST_15  CAF   CAL  CAW  CAM    0.00   0.0  0
 V02  CONST_16  CAF   CAD  CAG  CAM    0.00   0.0  0
 V02  CONST_17  CAD   CAF  CAL  CAW    0.00   0.0  0
 V02  CONST_18  CAD   CAG  CAM  CAW    0.00   0.0  0
 V02  CONST_19  CAY   CAQ  CAV  CAU  180.00   0.0  0
 V02  CONST_20  CAJ   CAK  CAV  CAU  180.00   0.0  0
 V02  CONST_21  CAZ   CAY  CAQ  CAV  180.00   0.0  0
 V02  CONST_22  CAZ   CAY  CAP  CAJ  180.00   0.0  0
 V02  CONST_23  CAH   CAN  CAX  CAZ  180.00   0.0  0
 V02  CONST_24  CAI   CAO  CAX  CAZ  180.00   0.0  0
 V02  CONST_25  CAF   CAL  CAW  CAZ  180.00   0.0  0
 V02  CONST_26  CAG   CAM  CAW  CAZ  180.00   0.0  0
 V02  CONST_27  OAC   CAF  CAD  CAG  180.00   0.0  0
 V02  CONST_28  OAC   CAF  CAL  CAW  180.00   0.0  0
 V02  CONST_29  HAJ   CAJ  CAK  CAV  180.00   0.0  0
 V02  CONST_30  HAQ   CAQ  CAV  CAK  180.00   0.0  0
 V02  CONST_31  HAP   CAP  CAJ  CAK  180.00   0.0  0
 V02  CONST_32  HAK   CAK  CAV  CAQ  180.00   0.0  0
 V02  CONST_33  HAO   CAO  CAX  CAN  180.00   0.0  0
 V02  CONST_34  HAE   CAE  CAH  CAN  180.00   0.0  0
 V02  CONST_35  HAI   CAI  CAE  CAH  180.00   0.0  0
 V02  CONST_36  HAN   CAN  CAH  CAE  180.00   0.0  0
 V02  CONST_37  HAH   CAH  CAE  CAI  180.00   0.0  0
 V02  CONST_38  HAL   CAL  CAW  CAM  180.00   0.0  0
 V02  CONST_39  HAD   CAD  CAG  CAM  180.00   0.0  0
 V02  CONST_40  HAG   CAG  CAM  CAW  180.00   0.0  0
 V02  CONST_41  HAM   CAM  CAW  CAL  180.00   0.0  0
 V02  Var_01    CAQ   CAV  CAU  CAA   90.24  30.0  2
 V02  Var_02    HAA1  CAA  CAU  CAV  -61.05  30.0  3
 V02  Var_03    CAR   CAS  SAT  CAZ  159.64  30.0  3
 V02  Var_04    NAB   CAR  CAS  SAT  175.73  30.0  3
 V02  Var_05    HAB1  NAB  CAR  CAS  171.33  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
 V02  chir_01  CAZ  CAX  CAY  CAW  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
 V02  plan-1  CAU  0.020
 V02  plan-1  CAV  0.020
 V02  plan-1  CAK  0.020
 V02  plan-1  CAQ  0.020
 V02  plan-1  CAY  0.020
 V02  plan-1  CAP  0.020
 V02  plan-1  CAJ  0.020
 V02  plan-1  CAZ  0.020
 V02  plan-1  HAQ  0.020
 V02  plan-1  HAK  0.020
 V02  plan-1  HAJ  0.020
 V02  plan-1  HAP  0.020
 V02  plan-2  CAZ  0.020
 V02  plan-2  CAN  0.020
 V02  plan-2  CAH  0.020
 V02  plan-2  CAE  0.020
 V02  plan-2  CAI  0.020
 V02  plan-2  CAO  0.020
 V02  plan-2  CAX  0.020
 V02  plan-2  HAN  0.020
 V02  plan-2  HAO  0.020
 V02  plan-2  HAH  0.020
 V02  plan-2  HAE  0.020
 V02  plan-2  HAI  0.020
 V02  plan-3  CAZ  0.020
 V02  plan-3  CAG  0.020
 V02  plan-3  CAM  0.020
 V02  plan-3  CAW  0.020
 V02  plan-3  CAL  0.020
 V02  plan-3  CAF  0.020
 V02  plan-3  CAD  0.020
 V02  plan-3  OAC  0.020
 V02  plan-3  HAL  0.020
 V02  plan-3  HAM  0.020
 V02  plan-3  HAD  0.020
 V02  plan-3  HAG  0.020

