# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 03:18:20 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(n1ccnc1)c2c([nH]c3ccccc23)c4ccccc4
#
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
 P57  P57  3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole  ligand  36  21  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P57
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
 P57  CAA  C  CR16  0  -0.369  -3.2490   0.3091   0.7810
 P57  CAB  C  CR16  0  -0.266  -4.4284  -0.2550   0.3370
 P57  CAC  C  CR16  0  -0.283  -4.4275  -1.4388  -0.4199
 P57  CAD  C  CR16  0  -0.313  -3.2482  -2.0764  -0.7538
 P57  CAE  C  CR56  0   0.337  -2.0603  -1.4986  -0.3101
 P57  CAF  C  CR56  0   0.074  -2.0386  -0.3201   0.4650
 P57  CAG  C  CR5   0  -0.034  -0.6676  -0.0361   0.7549
 P57  CAI  C  CR5   0   0.325   0.0771  -1.0232   0.1537
 P57  CAJ  C  CR6   0   0.043   1.5301  -1.1922   0.0731
 P57  CAK  C  CR16  0  -0.300   2.1373  -1.4541  -1.1567
 P57  CAL  C  CR16  0  -0.239   3.5136  -1.5991  -1.2453
 P57  CAM  C  CR16  0  -0.260   4.3030  -1.4823  -0.1089
 P57  CAN  C  CR16  0  -0.237   3.7066  -1.2295   1.1196
 P57  CAO  C  CR16  0  -0.313   2.3297  -1.0909   1.2120
 P57  CAP  C  CH2   0  -0.465  -0.1576   1.1897   1.4355
 P57  CAR  C  CR15  0   0.101   1.5293   2.4992   0.1339
 P57  CAT  C  CR15  0  -0.219   0.2802   3.7344  -1.0640
 P57  CAU  C  CR15  0  -0.103  -0.5564   2.9953  -0.2768
 P57  NAH  N  NR15  0  -0.736  -0.7655  -1.8878  -0.4913
 P57  NAQ  N  NR5   0  -0.380   0.2599   2.2136   0.4899
 P57  NAS  N  N     0  -0.459   1.5822   3.4170  -0.7981
 P57  H1   H  HCR6  0   0.243  -3.2669   1.2190   1.3695
 P57  H2   H  HCR6  0   0.249  -5.3720   0.2192   0.5738
 P57  H3   H  HCR6  0   0.252  -5.3696  -1.8589  -0.7469
 P57  H4   H  HCR6  0   0.261  -3.2486  -2.9861  -1.3407
 P57  H5   H  HCR6  0   0.259   1.5343  -1.5260  -2.0535
 P57  H6   H  HCR6  0   0.261   3.9701  -1.7971  -2.2062
 P57  H7   H  HCR6  0   0.261   5.3774  -1.5896  -0.1794
 P57  H8   H  HCR6  0   0.262   4.3142  -1.1499   2.0115
 P57  H9   H  HCR6  0   0.260   1.8752  -0.9238   2.1803
 P57  H10  H  HCH2  0   0.285  -0.9266   1.6152   2.0811
 P57  H11  H  HCH2  0   0.282   0.6954   0.9829   2.0787
 P57  H13  H  HCR5  0   0.249   0.0114   4.4784  -1.7983
 P57  H14  H  HCR5  0   0.285  -1.6305   2.9614  -0.1950
 P57  H15  H  HNR5  0   0.411  -0.4742  -2.7420  -0.9388
 P57  H12  H  HCR5  0   0.274   2.3757   2.0088   0.5921

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
 P57  CAM  CAL  aromatic  1.389  0.020  1.389
 P57  CAM  CAN  aromatic  1.389  0.020  1.389
 P57  CAL  CAK  aromatic  1.387  0.020  1.387
 P57  CAN  CAO  aromatic  1.387  0.020  1.387
 P57  CAK  CAJ  aromatic  1.396  0.020  1.396
 P57  CAO  CAJ  aromatic  1.395  0.020  1.395
 P57  CAJ  CAI  single    1.465  0.020  1.465
 P57  CAI  NAH  aromatic  1.369  0.020  1.369
 P57  CAI  CAG  aromatic  1.375  0.020  1.375
 P57  NAH  CAE  aromatic  1.364  0.020  1.364
 P57  CAG  CAP  single    1.492  0.020  1.492
 P57  CAG  CAF  aromatic  1.430  0.020  1.430
 P57  CAP  NAQ  single    1.455  0.020  1.455
 P57  CAE  CAF  aromatic  1.411  0.020  1.411
 P57  CAE  CAD  aromatic  1.393  0.020  1.393
 P57  NAQ  CAU  aromatic  1.366  0.020  1.366
 P57  NAQ  CAR  aromatic  1.349  0.020  1.349
 P57  CAU  CAT  aromatic  1.366  0.020  1.366
 P57  CAF  CAA  aromatic  1.400  0.020  1.400
 P57  CAD  CAC  aromatic  1.382  0.020  1.382
 P57  CAR  NAS  aromatic  1.309  0.020  1.309
 P57  CAT  NAS  aromatic  1.366  0.020  1.366
 P57  CAA  CAB  aromatic  1.381  0.020  1.381
 P57  CAC  CAB  aromatic  1.405  0.020  1.405
 P57  CAA  H1   single    0.930  0.020  1.080
 P57  CAB  H2   single    0.930  0.020  1.080
 P57  CAC  H3   single    0.930  0.020  1.080
 P57  CAD  H4   single    0.930  0.020  1.080
 P57  CAK  H5   single    0.930  0.020  1.080
 P57  CAL  H6   single    0.930  0.020  1.080
 P57  CAM  H7   single    0.930  0.020  1.080
 P57  CAN  H8   single    0.930  0.020  1.080
 P57  CAO  H9   single    0.930  0.020  1.080
 P57  CAP  H10  single    0.970  0.020  1.090
 P57  CAP  H11  single    0.970  0.020  1.090
 P57  CAR  H12  single    0.930  0.020  1.080
 P57  CAT  H13  single    0.930  0.020  1.080
 P57  CAU  H14  single    0.930  0.020  1.080
 P57  NAH  H15  single    0.860  0.020  1.020

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
 P57  H1   CAA  CAF  120.94  3.000
 P57  H1   CAA  CAB  120.24  3.000
 P57  CAF  CAA  CAB  118.83  3.000
 P57  H2   CAB  CAC  119.18  3.000
 P57  H2   CAB  CAA  119.69  3.000
 P57  CAC  CAB  CAA  121.12  3.000
 P57  H3   CAC  CAD  119.41  3.000
 P57  H3   CAC  CAB  119.29  3.000
 P57  CAD  CAC  CAB  121.30  3.000
 P57  H4   CAD  CAE  121.43  3.000
 P57  H4   CAD  CAC  121.23  3.000
 P57  CAE  CAD  CAC  117.34  3.000
 P57  NAH  CAE  CAF  107.26  3.000
 P57  CAF  CAE  CAD  122.31  3.000
 P57  NAH  CAE  CAD  130.43  3.000
 P57  CAG  CAF  CAE  106.98  3.000
 P57  CAE  CAF  CAA  119.09  3.000
 P57  CAG  CAF  CAA  133.93  3.000
 P57  CAP  CAG  CAI  127.17  3.000
 P57  CAP  CAG  CAF  125.70  3.000
 P57  CAI  CAG  CAF  106.74  3.000
 P57  NAH  CAI  CAJ  120.78  3.000
 P57  NAH  CAI  CAG  109.03  3.000
 P57  CAJ  CAI  CAG  130.09  3.000
 P57  CAO  CAJ  CAK  118.90  3.000
 P57  CAO  CAJ  CAI  121.00  3.000
 P57  CAK  CAJ  CAI  120.09  3.000
 P57  H5   CAK  CAL  119.52  3.000
 P57  H5   CAK  CAJ  119.98  3.000
 P57  CAL  CAK  CAJ  120.50  3.000
 P57  H6   CAL  CAM  120.15  3.000
 P57  H6   CAL  CAK  119.64  3.000
 P57  CAM  CAL  CAK  120.20  3.000
 P57  H7   CAM  CAN  120.14  3.000
 P57  H7   CAM  CAL  120.18  3.000
 P57  CAN  CAM  CAL  119.68  3.000
 P57  H8   CAN  CAO  119.68  3.000
 P57  H8   CAN  CAM  120.09  3.000
 P57  CAO  CAN  CAM  120.23  3.000
 P57  H9   CAO  CAN  119.46  3.000
 P57  H9   CAO  CAJ  120.05  3.000
 P57  CAN  CAO  CAJ  120.48  3.000
 P57  H11  CAP  H10  106.08  3.000
 P57  H11  CAP  NAQ  107.04  3.000
 P57  H10  CAP  NAQ  108.21  3.000
 P57  H11  CAP  CAG  112.42  3.000
 P57  H10  CAP  CAG  110.46  3.000
 P57  NAQ  CAP  CAG  112.33  3.000
 P57  H12  CAR  NAS  126.06  3.000
 P57  H12  CAR  NAQ  121.95  3.000
 P57  NAS  CAR  NAQ  111.99  3.000
 P57  H13  CAT  NAS  122.00  3.000
 P57  H13  CAT  CAU  127.77  3.000
 P57  NAS  CAT  CAU  110.23  3.000
 P57  H14  CAU  NAQ  122.35  3.000
 P57  H14  CAU  CAT  132.16  3.000
 P57  NAQ  CAU  CAT  105.49  3.000
 P57  H15  NAH  CAI  124.54  3.000
 P57  H15  NAH  CAE  125.13  3.000
 P57  CAI  NAH  CAE  109.97  3.000
 P57  CAU  NAQ  CAR  107.05  3.000
 P57  CAR  NAQ  CAP  126.20  3.000
 P57  CAU  NAQ  CAP  126.59  3.000
 P57  CAT  NAS  CAR  105.24  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
 P57  CONST_01  CAI  CAG  CAF  CAA  180.00   0.0  0
 P57  CONST_02  NAH  CAE  CAF  CAA  180.00   0.0  0
 P57  CONST_03  CAD  CAE  CAF  CAA    0.00   0.0  0
 P57  CONST_04  CAD  CAC  CAB  CAA    0.00   0.0  0
 P57  CONST_05  CAG  CAF  CAA  CAB  180.00   0.0  0
 P57  CONST_06  CAE  CAF  CAA  CAB    0.00   0.0  0
 P57  CONST_07  CAE  CAD  CAC  CAB    0.00   0.0  0
 P57  CONST_08  NAH  CAE  CAD  CAC  180.00   0.0  0
 P57  CONST_09  CAF  CAE  CAD  CAC    0.00   0.0  0
 P57  CONST_10  CAF  CAA  CAB  CAC    0.00   0.0  0
 P57  CONST_11  CAI  NAH  CAE  CAD  180.00   0.0  0
 P57  CONST_12  CAG  CAF  CAE  CAD  180.00   0.0  0
 P57  CONST_13  CAJ  CAI  NAH  CAE  180.00   0.0  0
 P57  CONST_14  CAG  CAI  NAH  CAE    0.00   0.0  0
 P57  CONST_15  CAI  CAG  CAF  CAE    0.00   0.0  0
 P57  CONST_16  CAJ  CAI  CAG  CAF  180.00   0.0  0
 P57  CONST_17  NAH  CAI  CAG  CAF    0.00   0.0  0
 P57  CONST_18  CAI  NAH  CAE  CAF    0.00   0.0  0
 P57  CONST_21  NAH  CAE  CAF  CAG    0.00   0.0  0
 P57  CONST_22  CAL  CAK  CAJ  CAI  180.00   0.0  0
 P57  CONST_23  CAN  CAO  CAJ  CAI  180.00   0.0  0
 P57  CONST_24  CAM  CAL  CAK  CAJ    0.00   0.0  0
 P57  CONST_25  CAM  CAN  CAO  CAJ    0.00   0.0  0
 P57  CONST_26  CAN  CAM  CAL  CAK    0.00   0.0  0
 P57  CONST_27  CAN  CAO  CAJ  CAK    0.00   0.0  0
 P57  CONST_29  CAO  CAN  CAM  CAL    0.00   0.0  0
 P57  CONST_30  CAO  CAJ  CAK  CAL    0.00   0.0  0
 P57  CONST_32  CAT  CAU  NAQ  CAR    0.00   0.0  0
 P57  CONST_33  CAU  CAT  NAS  CAR    0.00   0.0  0
 P57  CONST_34  NAQ  CAR  NAS  CAT    0.00   0.0  0
 P57  CONST_35  NAS  CAR  NAQ  CAU    0.00   0.0  0
 P57  CONST_36  NAS  CAT  CAU  NAQ    0.00   0.0  0
 P57  CONST_37  CAP  CAG  CAF  CAA    0.00   0.0  0
 P57  CONST_38  CAP  CAG  CAF  CAE  180.00   0.0  0
 P57  CONST_39  CAP  CAG  CAI  CAJ    0.00   0.0  0
 P57  CONST_40  NAH  CAI  CAG  CAP  180.00   0.0  0
 P57  CONST_41  CAT  CAU  NAQ  CAP  180.00   0.0  0
 P57  CONST_42  NAS  CAR  NAQ  CAP  180.00   0.0  0
 P57  CONST_43  H3   CAC  CAB  CAA  180.00   0.0  0
 P57  CONST_44  H4   CAD  CAC  CAB  180.00   0.0  0
 P57  CONST_45  H1   CAA  CAB  CAC  180.00   0.0  0
 P57  CONST_46  H15  NAH  CAE  CAD    0.00   0.0  0
 P57  CONST_47  H2   CAB  CAC  CAD  180.00   0.0  0
 P57  CONST_48  H5   CAK  CAJ  CAI    0.00   0.0  0
 P57  CONST_49  H9   CAO  CAJ  CAI    0.00   0.0  0
 P57  CONST_50  H6   CAL  CAK  CAJ  180.00   0.0  0
 P57  CONST_51  H8   CAN  CAO  CAJ  180.00   0.0  0
 P57  CONST_52  H7   CAM  CAL  CAK  180.00   0.0  0
 P57  CONST_53  H14  CAU  NAQ  CAR  180.00   0.0  0
 P57  CONST_54  H13  CAT  NAS  CAR  180.00   0.0  0
 P57  CONST_55  H12  CAR  NAS  CAT  180.00   0.0  0
 P57  Var_01    NAQ  CAP  CAG  CAF  -94.70  30.0  2
 P57  Var_02    CAU  NAQ  CAP  CAG   73.04  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
 P57  plan-1  CAP  0.020
 P57  plan-1  CAR  0.020
 P57  plan-1  CAT  0.020
 P57  plan-1  CAU  0.020
 P57  plan-1  NAQ  0.020
 P57  plan-1  NAS  0.020
 P57  plan-1  H13  0.020
 P57  plan-1  H14  0.020
 P57  plan-1  H12  0.020
 P57  plan-2  CAI  0.020
 P57  plan-2  CAJ  0.020
 P57  plan-2  CAK  0.020
 P57  plan-2  CAL  0.020
 P57  plan-2  CAM  0.020
 P57  plan-2  CAN  0.020
 P57  plan-2  CAO  0.020
 P57  plan-2  H5   0.020
 P57  plan-2  H6   0.020
 P57  plan-2  H7   0.020
 P57  plan-2  H8   0.020
 P57  plan-2  H9   0.020
 P57  plan-3  CAA  0.020
 P57  plan-3  CAB  0.020
 P57  plan-3  CAC  0.020
 P57  plan-3  CAD  0.020
 P57  plan-3  CAE  0.020
 P57  plan-3  CAF  0.020
 P57  plan-3  CAG  0.020
 P57  plan-3  CAI  0.020
 P57  plan-3  CAJ  0.020
 P57  plan-3  CAP  0.020
 P57  plan-3  NAH  0.020
 P57  plan-3  H1   0.020
 P57  plan-3  H2   0.020
 P57  plan-3  H3   0.020
 P57  plan-3  H4   0.020
 P57  plan-3  H15  0.020

