# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 12:58:25 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 5-chloro-1-(4-chlorobenzyl)-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1n(Cc2ccc(Cl)cc2)c3ccc(Cl)cc3c1Sc4ccccc4
#
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
 NZA  NZA  '5-chloro-1-(4-chlorobenzyl)-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid'  ligand  42  28  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NZA
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
 NZA  CAM   C   CR16   0  -0.303  -3.4864  -0.0134   1.3733
 NZA  CAJ   C   CR16   0  -0.197  -4.4439  -0.4092   0.4492
 NZA  CAT   C   CR6    0  -0.052  -4.5029   0.2338  -0.7756
 NZA  CLAC  CL  CL     0  -0.131  -5.6917  -0.2546  -1.9405
 NZA  CAK   C   CR16   0  -0.197  -3.6291   1.2651  -1.0867
 NZA  CAN   C   CR16   0  -0.297  -2.6837   1.6497  -0.1496
 NZA  CAV   C   CR6    0   0.146  -2.5977   1.0163   1.0879
 NZA  CAQ   C   CH2    0  -0.436  -1.5440   1.4220   2.0858
 NZA  NBB   N   NR5    0  -0.568  -0.2183   0.9833   1.6811
 NZA  CAY   C   CR5    0   0.236   0.2445  -0.3053   1.7118
 NZA  CAS   C   C      0   0.393  -0.4803  -1.4452   2.4008
 NZA  OAB   O   OC    -1  -0.587  -1.0302  -1.1711   3.4846
 NZA  OAA   O   O      0  -0.550  -0.4201  -2.5384   1.8251
 NZA  CBA   C   CR56   0   0.359   0.6786   1.7740   1.0057
 NZA  CAO   C   CR16   0  -0.312   0.6422   3.1329   0.7000
 NZA  CAL   C   CR16   0  -0.244   1.7136   3.6738   0.0158
 NZA  CAU   C   CR6    0  -0.049   2.7956   2.8654  -0.3558
 NZA  CLAD  CL  CL     0  -0.144   4.1206   3.5998  -1.2112
 NZA  CAP   C   CR16   0  -0.324   2.8451   1.5193  -0.0669
 NZA  CAZ   C   CR56   0   0.150   1.7648   0.9657   0.6216
 NZA  CAX   C   CR5    0  -0.334   1.4630  -0.3538   1.0709
 NZA  SAR   S   S2     0   0.046   2.5406  -1.7135   0.9286
 NZA  CAW   C   CR6    0  -0.108   2.1167  -2.4280  -0.6349
 NZA  CAH   C   CR16   0  -0.220   0.8820  -2.2392  -1.2472
 NZA  CAF   C   CR16   0  -0.248   0.6162  -2.8493  -2.4652
 NZA  CAE   C   CR16   0  -0.269   1.5629  -3.6660  -3.0708
 NZA  CAG   C   CR16   0  -0.247   2.7893  -3.8635  -2.4495
 NZA  CAI   C   CR16   0  -0.273   3.0715  -3.2424  -1.2412
 NZA  HAM   H   HCR6   0   0.263  -3.4326  -0.5210   2.3276
 NZA  HAJ   H   HCR6   0   0.279  -5.1313  -1.2103   0.6844
 NZA  HAK   H   HCR6   0   0.280  -3.6850   1.7665  -2.0433
 NZA  HAN   H   HCR6   0   0.261  -2.0089   2.4609  -0.3950
 NZA  HAQ1  H   HCH2   0   0.282  -1.5159   2.5057   2.1935
 NZA  HAQ2  H   HCH2   0   0.299  -1.7616   1.0088   3.0657
 NZA  HAO   H   HCR6   0   0.273  -0.1842   3.7706   0.9852
 NZA  HAL   H   HCR6   0   0.275   1.7158   4.7263  -0.2314
 NZA  HAP   H   HCR6   0   0.266   3.6868   0.9064  -0.3627
 NZA  HAH   H   HCR6   0   0.260   0.1321  -1.6225  -0.7715
 NZA  HAF   H   HCR6   0   0.255  -0.3453  -2.6920  -2.9374
 NZA  HAE   H   HCR6   0   0.254   1.3474  -4.1419  -4.0183
 NZA  HAG   H   HCR6   0   0.257   3.5376  -4.4951  -2.9106
 NZA  HAI   H   HCR6   0   0.259   4.0395  -3.3875  -0.7761

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
 NZA  CAM  CAJ   aromatic  1.388  0.020  1.388
 NZA  CAM  CAV   aromatic  1.390  0.020  1.390
 NZA  CAM  HAM   single    0.930  0.020  1.080
 NZA  CAJ  CAT   aromatic  1.385  0.020  1.385
 NZA  CAJ  HAJ   single    0.930  0.020  1.080
 NZA  CAT  CLAC  single    1.735  0.020  1.735
 NZA  CAT  CAK   aromatic  1.387  0.020  1.387
 NZA  CAK  CAN   aromatic  1.386  0.020  1.386
 NZA  CAK  HAK   single    0.930  0.020  1.080
 NZA  CAN  CAV   aromatic  1.393  0.020  1.393
 NZA  CAN  HAN   single    0.930  0.020  1.080
 NZA  CAV  CAQ   single    1.507  0.020  1.507
 NZA  CAQ  NBB   single    1.454  0.020  1.454
 NZA  CAQ  HAQ1  single    0.970  0.020  1.090
 NZA  CAQ  HAQ2  single    0.970  0.020  1.090
 NZA  NBB  CBA   aromatic  1.373  0.020  1.373
 NZA  NBB  CAY   aromatic  1.370  0.020  1.370
 NZA  CAY  CAS   single    1.516  0.020  1.516
 NZA  CAY  CAX   aromatic  1.378  0.020  1.378
 NZA  CAS  OAA   deloc     1.237  0.020  1.237
 NZA  CAS  OAB   deloc     1.246  0.020  1.246
 NZA  CBA  CAO   aromatic  1.393  0.020  1.393
 NZA  CBA  CAZ   aromatic  1.407  0.020  1.407
 NZA  CAO  CAL   aromatic  1.381  0.020  1.381
 NZA  CAO  HAO   single    0.930  0.020  1.080
 NZA  CAL  CAU   aromatic  1.401  0.020  1.401
 NZA  CAL  HAL   single    0.930  0.020  1.080
 NZA  CAU  CLAD  single    1.740  0.020  1.740
 NZA  CAU  CAP   aromatic  1.378  0.020  1.378
 NZA  CAP  CAZ   aromatic  1.396  0.020  1.396
 NZA  CAP  HAP   single    0.930  0.020  1.080
 NZA  CAZ  CAX   aromatic  1.426  0.020  1.426
 NZA  CAX  SAR   single    1.741  0.020  1.741
 NZA  SAR  CAW   single    1.771  0.020  1.771
 NZA  CAW  CAI   aromatic  1.394  0.020  1.394
 NZA  CAW  CAH   aromatic  1.391  0.020  1.391
 NZA  CAH  CAF   aromatic  1.388  0.020  1.388
 NZA  CAH  HAH   single    0.930  0.020  1.080
 NZA  CAF  CAE   aromatic  1.389  0.020  1.389
 NZA  CAF  HAF   single    0.930  0.020  1.080
 NZA  CAE  CAG   aromatic  1.389  0.020  1.389
 NZA  CAE  HAE   single    0.930  0.020  1.080
 NZA  CAG  CAI   aromatic  1.388  0.020  1.388
 NZA  CAG  HAG   single    0.930  0.020  1.080
 NZA  CAI  HAI   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
 NZA  HAM   CAM  CAV   119.79  3.000
 NZA  HAM   CAM  CAJ   119.18  3.000
 NZA  CAV   CAM  CAJ   121.03  3.000
 NZA  HAJ   CAJ  CAT   120.62  3.000
 NZA  HAJ   CAJ  CAM   120.31  3.000
 NZA  CAT   CAJ  CAM   119.07  3.000
 NZA  CAK   CAT  CLAC  119.37  3.000
 NZA  CAK   CAT  CAJ   121.12  3.000
 NZA  CLAC  CAT  CAJ   119.50  3.000
 NZA  HAK   CAK  CAN   120.32  3.000
 NZA  HAK   CAK  CAT   120.70  3.000
 NZA  CAN   CAK  CAT   118.98  3.000
 NZA  HAN   CAN  CAV   120.22  3.000
 NZA  HAN   CAN  CAK   118.66  3.000
 NZA  CAV   CAN  CAK   121.12  3.000
 NZA  CAQ   CAV  CAN   120.61  3.000
 NZA  CAQ   CAV  CAM   120.71  3.000
 NZA  CAN   CAV  CAM   118.68  3.000
 NZA  HAQ2  CAQ  HAQ1  107.14  3.000
 NZA  HAQ2  CAQ  NBB   108.62  3.000
 NZA  HAQ1  CAQ  NBB   107.71  3.000
 NZA  HAQ2  CAQ  CAV   110.80  3.000
 NZA  HAQ1  CAQ  CAV   110.57  3.000
 NZA  NBB   CAQ  CAV   111.84  3.000
 NZA  CBA   NBB  CAY   109.40  3.000
 NZA  CAY   NBB  CAQ   125.86  3.000
 NZA  CBA   NBB  CAQ   123.97  3.000
 NZA  CAX   CAY  CAS   127.42  3.000
 NZA  CAX   CAY  NBB   108.76  3.000
 NZA  CAS   CAY  NBB   123.77  3.000
 NZA  OAA   CAS  OAB   128.38  3.000
 NZA  OAB   CAS  CAY   116.16  3.000
 NZA  OAA   CAS  CAY   115.44  3.000
 NZA  CAZ   CBA  CAO   121.36  3.000
 NZA  CAZ   CBA  NBB   107.91  3.000
 NZA  CAO   CBA  NBB   130.72  3.000
 NZA  HAO   CAO  CAL   119.48  3.000
 NZA  HAO   CAO  CBA   122.47  3.000
 NZA  CAL   CAO  CBA   118.05  3.000
 NZA  HAL   CAL  CAU   119.97  3.000
 NZA  HAL   CAL  CAO   119.73  3.000
 NZA  CAU   CAL  CAO   120.30  3.000
 NZA  CAP   CAU  CLAD  119.22  3.000
 NZA  CAP   CAU  CAL   122.41  3.000
 NZA  CLAD  CAU  CAL   118.37  3.000
 NZA  HAP   CAP  CAZ   120.81  3.000
 NZA  HAP   CAP  CAU   121.59  3.000
 NZA  CAZ   CAP  CAU   117.60  3.000
 NZA  CAX   CAZ  CAP   133.33  3.000
 NZA  CAX   CAZ  CBA   106.39  3.000
 NZA  CAP   CAZ  CBA   120.28  3.000
 NZA  SAR   CAX  CAZ   124.46  3.000
 NZA  SAR   CAX  CAY   127.81  3.000
 NZA  CAZ   CAX  CAY   107.53  3.000
 NZA  CAW   SAR  CAX   103.84  3.000
 NZA  CAI   CAW  CAH   119.73  3.000
 NZA  CAH   CAW  SAR   123.13  3.000
 NZA  CAI   CAW  SAR   117.12  3.000
 NZA  HAH   CAH  CAF   120.27  3.000
 NZA  HAH   CAH  CAW   119.96  3.000
 NZA  CAF   CAH  CAW   119.77  3.000
 NZA  HAF   CAF  CAE   120.03  3.000
 NZA  HAF   CAF  CAH   119.27  3.000
 NZA  CAE   CAF  CAH   120.70  3.000
 NZA  HAE   CAE  CAG   120.33  3.000
 NZA  HAE   CAE  CAF   120.31  3.000
 NZA  CAG   CAE  CAF   119.36  3.000
 NZA  HAG   CAG  CAI   119.44  3.000
 NZA  HAG   CAG  CAE   120.20  3.000
 NZA  CAI   CAG  CAE   120.36  3.000
 NZA  HAI   CAI  CAG   119.70  3.000
 NZA  HAI   CAI  CAW   120.23  3.000
 NZA  CAG   CAI  CAW   120.07  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
 NZA  CONST_01  CAK   CAT  CAJ  CAM     0.00   0.0  0
 NZA  CONST_02  CAK   CAN  CAV  CAM     0.00   0.0  0
 NZA  CONST_03  CAN   CAV  CAM  CAJ     0.00   0.0  0
 NZA  CONST_04  CAN   CAK  CAT  CAJ     0.00   0.0  0
 NZA  CONST_05  CAV   CAM  CAJ  CAT     0.00   0.0  0
 NZA  CONST_06  CAV   CAN  CAK  CAT     0.00   0.0  0
 NZA  CONST_07  CAL   CAO  CBA  NBB   180.00   0.0  0
 NZA  CONST_08  CAP   CAZ  CBA  NBB   180.00   0.0  0
 NZA  CONST_09  CAX   CAZ  CBA  NBB     0.00   0.0  0
 NZA  CONST_10  CAZ   CAX  CAY  NBB     0.00   0.0  0
 NZA  CONST_11  CAO   CBA  NBB  CAY   180.00   0.0  0
 NZA  CONST_12  CAZ   CBA  NBB  CAY     0.00   0.0  0
 NZA  CONST_13  CBA   CAZ  CAX  CAY     0.00   0.0  0
 NZA  CONST_14  CAP   CAZ  CAX  CAY   180.00   0.0  0
 NZA  CONST_15  CAX   CAY  NBB  CBA     0.00   0.0  0
 NZA  CONST_16  CAU   CAL  CAO  CBA     0.00   0.0  0
 NZA  CONST_17  CAU   CAP  CAZ  CBA     0.00   0.0  0
 NZA  CONST_18  CAP   CAZ  CBA  CAO     0.00   0.0  0
 NZA  CONST_19  CAX   CAZ  CBA  CAO   180.00   0.0  0
 NZA  CONST_20  CAP   CAU  CAL  CAO     0.00   0.0  0
 NZA  CONST_21  CAZ   CBA  CAO  CAL     0.00   0.0  0
 NZA  CONST_22  CAZ   CAP  CAU  CAL     0.00   0.0  0
 NZA  CONST_23  CAX   CAZ  CAP  CAU   180.00   0.0  0
 NZA  CONST_24  CAE   CAG  CAI  CAW     0.00   0.0  0
 NZA  CONST_25  CAE   CAF  CAH  CAW     0.00   0.0  0
 NZA  CONST_26  CAG   CAI  CAW  CAH     0.00   0.0  0
 NZA  CONST_27  CAG   CAE  CAF  CAH     0.00   0.0  0
 NZA  CONST_28  CAI   CAW  CAH  CAF     0.00   0.0  0
 NZA  CONST_29  CAI   CAG  CAE  CAF     0.00   0.0  0
 NZA  CONST_30  CLAC  CAT  CAJ  CAM   180.00   0.0  0
 NZA  CONST_31  CAQ   CAV  CAM  CAJ   180.00   0.0  0
 NZA  CONST_32  CAN   CAK  CAT  CLAC  180.00   0.0  0
 NZA  CONST_33  CAQ   CAV  CAN  CAK   180.00   0.0  0
 NZA  CONST_34  CAO   CBA  NBB  CAQ     0.00   0.0  0
 NZA  CONST_35  CAZ   CBA  NBB  CAQ   180.00   0.0  0
 NZA  CONST_36  CAX   CAY  NBB  CAQ   180.00   0.0  0
 NZA  CONST_37  SAR   CAX  CAY  NBB   180.00   0.0  0
 NZA  CONST_38  CBA   NBB  CAY  CAS   180.00   0.0  0
 NZA  CONST_39  CAZ   CAX  CAY  CAS   180.00   0.0  0
 NZA  CONST_40  SAR   CAX  CAZ  CBA   180.00   0.0  0
 NZA  CONST_41  CLAD  CAU  CAL  CAO   180.00   0.0  0
 NZA  CONST_42  CAZ   CAP  CAU  CLAD  180.00   0.0  0
 NZA  CONST_43  SAR   CAX  CAZ  CAP     0.00   0.0  0
 NZA  CONST_44  CAG   CAI  CAW  SAR   180.00   0.0  0
 NZA  CONST_45  CAF   CAH  CAW  SAR   180.00   0.0  0
 NZA  CONST_46  HAN   CAN  CAV  CAM   180.00   0.0  0
 NZA  CONST_47  HAK   CAK  CAT  CAJ   180.00   0.0  0
 NZA  CONST_48  HAM   CAM  CAJ  CAT   180.00   0.0  0
 NZA  CONST_49  HAJ   CAJ  CAT  CAK   180.00   0.0  0
 NZA  CONST_50  HAO   CAO  CBA  NBB     0.00   0.0  0
 NZA  CONST_51  HAL   CAL  CAO  CBA   180.00   0.0  0
 NZA  CONST_52  HAP   CAP  CAZ  CBA   180.00   0.0  0
 NZA  CONST_53  HAG   CAG  CAI  CAW   180.00   0.0  0
 NZA  CONST_54  HAF   CAF  CAH  CAW   180.00   0.0  0
 NZA  CONST_55  HAI   CAI  CAW  CAH   180.00   0.0  0
 NZA  CONST_56  HAE   CAE  CAF  CAH   180.00   0.0  0
 NZA  CONST_57  HAH   CAH  CAF  CAE   180.00   0.0  0
 NZA  Var_01    NBB   CAQ  CAV  CAM   106.50  30.0  2
 NZA  Var_02    CBA   NBB  CAQ  CAV    95.83  30.0  2
 NZA  Var_03    CAI   CAW  SAR  CAX   159.05  30.0  2
 NZA  Var_04    OAA   CAS  CAY  NBB   142.91  30.0  2

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
 NZA  plan-1  CAM   0.020
 NZA  plan-1  CAJ   0.020
 NZA  plan-1  CAT   0.020
 NZA  plan-1  CLAC  0.020
 NZA  plan-1  CAK   0.020
 NZA  plan-1  CAN   0.020
 NZA  plan-1  CAV   0.020
 NZA  plan-1  CAQ   0.020
 NZA  plan-1  HAM   0.020
 NZA  plan-1  HAJ   0.020
 NZA  plan-1  HAK   0.020
 NZA  plan-1  HAN   0.020
 NZA  plan-2  SAR   0.020
 NZA  plan-2  CAW   0.020
 NZA  plan-2  CAH   0.020
 NZA  plan-2  CAF   0.020
 NZA  plan-2  CAE   0.020
 NZA  plan-2  CAG   0.020
 NZA  plan-2  CAI   0.020
 NZA  plan-2  HAH   0.020
 NZA  plan-2  HAF   0.020
 NZA  plan-2  HAE   0.020
 NZA  plan-2  HAG   0.020
 NZA  plan-2  HAI   0.020
 NZA  plan-3  CAQ   0.020
 NZA  plan-3  NBB   0.020
 NZA  plan-3  CAY   0.020
 NZA  plan-3  CAS   0.020
 NZA  plan-3  CBA   0.020
 NZA  plan-3  CAO   0.020
 NZA  plan-3  CAL   0.020
 NZA  plan-3  CAU   0.020
 NZA  plan-3  CLAD  0.020
 NZA  plan-3  CAP   0.020
 NZA  plan-3  CAZ   0.020
 NZA  plan-3  CAX   0.020
 NZA  plan-3  SAR   0.020
 NZA  plan-3  HAO   0.020
 NZA  plan-3  HAL   0.020
 NZA  plan-3  HAP   0.020
 NZA  plan-4  CAY   0.020
 NZA  plan-4  CAS   0.020
 NZA  plan-4  OAB   0.020
 NZA  plan-4  OAA   0.020

