# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 21:19:28 2021
#   Inital geometry file: a 95 line input string
#   Ligand name: 8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)c2cccn3cc(nc23)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
 NW8  NW8  8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine  ligand  35  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NW8
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
 NW8  C12  C   CR16  0  -0.239  25.1648   4.2242  12.4717
 NW8  C11  C   CR16  0  -0.305  24.8839   5.5077  12.9158
 NW8  C10  C   CR6   0   0.024  24.1066   6.3722  12.1436
 NW8  C02  C   CR5   0   0.150  23.8172   7.7246  12.6212
 NW8  C03  C   CR15  0  -0.117  23.0672   8.6962  12.0003
 NW8  C05  C   CR16  0   0.037  22.5324  11.0055  12.7064
 NW8  C06  C   CR16  0  -0.391  22.7275  11.9214  13.6863
 NW8  C07  C   CR16  0  -0.203  23.4981  11.5944  14.8272
 NW8  C08  C   CR6   0  -0.067  24.0688  10.3567  14.9771
 NW8  C09  C   CR56  0   0.518  23.8619   9.4086  13.9387
 NW8  C13  C   CR16  0  -0.268  24.6736   3.7806  11.2508
 NW8  C14  C   CR16  0  -0.235  23.8984   4.6342  10.4752
 NW8  C15  C   CR16  0  -0.337  23.6173   5.9172  10.9173
 NW8  C16  C   CR6   0   0.091  24.8758  10.0112  16.1599
 NW8  C17  C   CR16  0  -0.315  25.7263  10.9607  16.7275
 NW8  C18  C   CR16  0  -0.197  26.4714  10.6742  17.8602
 NW8  C19  C   CR6   0  -0.052  26.3660   9.4185  18.4363
 NW8  C20  C   CR16  0  -0.198  25.5318   8.4535  17.8940
 NW8  C21  C   CR16  0  -0.296  24.7953   8.7526  16.7593
 NW8  N01  N   N     0  -0.487  24.3010   8.1746  13.8078
 NW8  N04  N   N     0  -0.516  23.0976   9.7727  12.8416
 NW8  CL1  CL  CL    0  -0.127  27.2946   9.0475  19.8514
 NW8  H1   H   HCR6  0   0.257  25.7699   3.5673  13.0830
 NW8  H2   H   HCR6  0   0.254  25.2689   5.8463  13.8685
 NW8  H3   H   HCR5  0   0.301  22.5341   8.7250  11.0652
 NW8  H4   H   HCR6  0   0.311  21.9528  11.1832  11.8133
 NW8  H5   H   HCR6  0   0.282  22.2798  12.8996  13.5916
 NW8  H6   H   HCR6  0   0.271  23.6180  12.3376  15.6042
 NW8  H7   H   HCR6  0   0.257  24.8932   2.7785  10.9064
 NW8  H8   H   HCR6  0   0.258  23.5094   4.3006   9.5220
 NW8  H9   H   HCR6  0   0.246  23.0091   6.5652  10.2985
 NW8  H10  H   HCR6  0   0.267  25.8276  11.9386  16.2747
 NW8  H11  H   HCR6  0   0.282  27.1314  11.4207  18.2801
 NW8  H12  H   HCR6  0   0.281  25.4515   7.4757  18.3491
 NW8  H13  H   HCR6  0   0.264  24.1471   7.9944  16.3447

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
 NW8  C14  C15  aromatic  1.386  0.020  1.386
 NW8  C14  C13  aromatic  1.390  0.020  1.390
 NW8  C15  C10  aromatic  1.397  0.020  1.397
 NW8  C13  C12  aromatic  1.389  0.020  1.389
 NW8  C03  C02  aromatic  1.375  0.020  1.375
 NW8  C03  N04  aromatic  1.367  0.020  1.367
 NW8  C10  C02  single    1.463  0.020  1.463
 NW8  C10  C11  aromatic  1.396  0.020  1.396
 NW8  C12  C11  aromatic  1.387  0.020  1.387
 NW8  C02  N01  aromatic  1.358  0.020  1.358
 NW8  C05  N04  aromatic  1.363  0.020  1.363
 NW8  C05  C06  aromatic  1.355  0.020  1.355
 NW8  N04  C09  aromatic  1.386  0.020  1.386
 NW8  C06  C07  aromatic  1.415  0.020  1.415
 NW8  N01  C09  aromatic  1.316  0.020  1.316
 NW8  C09  C08  aromatic  1.421  0.020  1.421
 NW8  C07  C08  aromatic  1.371  0.020  1.371
 NW8  C08  C16  single    1.473  0.020  1.473
 NW8  C16  C17  aromatic  1.395  0.020  1.395
 NW8  C16  C21  aromatic  1.396  0.020  1.396
 NW8  C17  C18  aromatic  1.386  0.020  1.386
 NW8  C21  C20  aromatic  1.385  0.020  1.385
 NW8  C18  C19  aromatic  1.386  0.020  1.386
 NW8  C20  C19  aromatic  1.386  0.020  1.386
 NW8  C19  CL1  single    1.733  0.020  1.733
 NW8  C12  H1   single    0.930  0.020  1.080
 NW8  C11  H2   single    0.930  0.020  1.080
 NW8  C03  H3   single    0.930  0.020  1.080
 NW8  C05  H4   single    0.930  0.020  1.080
 NW8  C06  H5   single    0.930  0.020  1.080
 NW8  C07  H6   single    0.930  0.020  1.080
 NW8  C13  H7   single    0.930  0.020  1.080
 NW8  C14  H8   single    0.930  0.020  1.080
 NW8  C15  H9   single    0.930  0.020  1.080
 NW8  C17  H10  single    0.930  0.020  1.080
 NW8  C18  H11  single    0.930  0.020  1.080
 NW8  C20  H12  single    0.930  0.020  1.080
 NW8  C21  H13  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
 NW8  H1   C12  C13  120.03  3.000
 NW8  H1   C12  C11  119.60  3.000
 NW8  C13  C12  C11  120.36  3.000
 NW8  H2   C11  C10  119.44  3.000
 NW8  H2   C11  C12  119.97  3.000
 NW8  C10  C11  C12  120.59  3.000
 NW8  C15  C10  C02  121.23  3.000
 NW8  C02  C10  C11  120.14  3.000
 NW8  C15  C10  C11  118.63  3.000
 NW8  N01  C02  C03  110.77  3.000
 NW8  N01  C02  C10  121.40  3.000
 NW8  C03  C02  C10  127.84  3.000
 NW8  H3   C03  N04  121.64  3.000
 NW8  H3   C03  C02  132.91  3.000
 NW8  N04  C03  C02  105.45  3.000
 NW8  H4   C05  N04  116.98  3.000
 NW8  H4   C05  C06  124.34  3.000
 NW8  N04  C05  C06  118.67  3.000
 NW8  H5   C06  C07  120.38  3.000
 NW8  H5   C06  C05  119.28  3.000
 NW8  C07  C06  C05  120.33  3.000
 NW8  H6   C07  C08  119.70  3.000
 NW8  H6   C07  C06  118.73  3.000
 NW8  C08  C07  C06  121.56  3.000
 NW8  C16  C08  C09  120.67  3.000
 NW8  C16  C08  C07  121.84  3.000
 NW8  C09  C08  C07  117.49  3.000
 NW8  N04  C09  N01  110.58  3.000
 NW8  N01  C09  C08  130.50  3.000
 NW8  N04  C09  C08  118.91  3.000
 NW8  H7   C13  C14  120.29  3.000
 NW8  H7   C13  C12  120.25  3.000
 NW8  C14  C13  C12  119.46  3.000
 NW8  H8   C14  C15  119.57  3.000
 NW8  H8   C14  C13  120.18  3.000
 NW8  C15  C14  C13  120.25  3.000
 NW8  H9   C15  C14  119.04  3.000
 NW8  H9   C15  C10  120.24  3.000
 NW8  C14  C15  C10  120.71  3.000
 NW8  C21  C16  C17  118.28  3.000
 NW8  C21  C16  C08  121.64  3.000
 NW8  C17  C16  C08  120.06  3.000
 NW8  H10  C17  C18  118.58  3.000
 NW8  H10  C17  C16  120.11  3.000
 NW8  C18  C17  C16  121.30  3.000
 NW8  H11  C18  C19  120.70  3.000
 NW8  H11  C18  C17  120.19  3.000
 NW8  C19  C18  C17  119.10  3.000
 NW8  CL1  C19  C20  119.54  3.000
 NW8  CL1  C19  C18  119.53  3.000
 NW8  C20  C19  C18  120.93  3.000
 NW8  H12  C20  C21  120.03  3.000
 NW8  H12  C20  C19  120.63  3.000
 NW8  C21  C20  C19  119.35  3.000
 NW8  H13  C21  C20  118.80  3.000
 NW8  H13  C21  C16  120.16  3.000
 NW8  C20  C21  C16  121.03  3.000
 NW8  C09  N01  C02  106.18  3.000
 NW8  C09  N04  C05  123.02  3.000
 NW8  C09  N04  C03  107.02  3.000
 NW8  C05  N04  C03  129.95  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
 NW8  CONST_01  C15  C14  C13  C12    0.00  0.0  0
 NW8  CONST_02  C15  C10  C11  C12    0.00  0.0  0
 NW8  CONST_03  C02  C10  C11  C12  180.00  0.0  0
 NW8  CONST_04  C14  C15  C10  C11    0.00  0.0  0
 NW8  CONST_05  C03  C02  C10  C11  180.00  0.0  0
 NW8  CONST_06  N01  C02  C10  C11    0.00  0.0  0
 NW8  CONST_07  C14  C13  C12  C11    0.00  0.0  0
 NW8  CONST_08  C13  C14  C15  C10    0.00  0.0  0
 NW8  CONST_09  N04  C03  C02  C10  180.00  0.0  0
 NW8  CONST_10  C09  N01  C02  C10  180.00  0.0  0
 NW8  CONST_11  C13  C12  C11  C10    0.00  0.0  0
 NW8  CONST_12  C05  N04  C03  C02  180.00  0.0  0
 NW8  CONST_13  C09  N04  C03  C02    0.00  0.0  0
 NW8  CONST_14  C14  C15  C10  C02  180.00  0.0  0
 NW8  CONST_15  N04  C09  N01  C02    0.00  0.0  0
 NW8  CONST_16  C08  C09  N01  C02  180.00  0.0  0
 NW8  CONST_17  C15  C10  C02  C03    0.00  0.0  0
 NW8  CONST_18  C09  N01  C02  C03    0.00  0.0  0
 NW8  CONST_19  C06  C05  N04  C03  180.00  0.0  0
 NW8  CONST_20  N01  C09  N04  C03    0.00  0.0  0
 NW8  CONST_21  C08  C09  N04  C03  180.00  0.0  0
 NW8  CONST_22  N01  C09  N04  C05  180.00  0.0  0
 NW8  CONST_23  C08  C09  N04  C05    0.00  0.0  0
 NW8  CONST_24  C08  C07  C06  C05    0.00  0.0  0
 NW8  CONST_25  C09  N04  C05  C06    0.00  0.0  0
 NW8  CONST_26  C09  C08  C07  C06    0.00  0.0  0
 NW8  CONST_27  C16  C08  C07  C06  180.00  0.0  0
 NW8  CONST_28  N04  C05  C06  C07    0.00  0.0  0
 NW8  CONST_29  N04  C09  C08  C07    0.00  0.0  0
 NW8  CONST_30  N01  C09  C08  C07  180.00  0.0  0
 NW8  CONST_33  C18  C17  C16  C08  180.00  0.0  0
 NW8  CONST_34  C20  C21  C16  C08  180.00  0.0  0
 NW8  CONST_37  N01  C02  C10  C15  180.00  0.0  0
 NW8  CONST_38  N04  C09  C08  C16  180.00  0.0  0
 NW8  CONST_39  N01  C09  C08  C16    0.00  0.0  0
 NW8  CONST_40  C19  C18  C17  C16    0.00  0.0  0
 NW8  CONST_41  C19  C20  C21  C16    0.00  0.0  0
 NW8  CONST_42  C20  C21  C16  C17    0.00  0.0  0
 NW8  CONST_43  C20  C19  C18  C17    0.00  0.0  0
 NW8  CONST_44  C21  C16  C17  C18    0.00  0.0  0
 NW8  CONST_45  C21  C20  C19  C18    0.00  0.0  0
 NW8  CONST_46  N04  C03  C02  N01    0.00  0.0  0
 NW8  CONST_47  CL1  C19  C18  C17  180.00  0.0  0
 NW8  CONST_48  CL1  C19  C20  C21  180.00  0.0  0
 NW8  CONST_49  H8   C14  C13  C12  180.00  0.0  0
 NW8  CONST_50  H9   C15  C10  C11  180.00  0.0  0
 NW8  CONST_51  H7   C13  C12  C11  180.00  0.0  0
 NW8  CONST_52  H3   C03  C02  C10    0.00  0.0  0
 NW8  CONST_53  H1   C12  C11  C10  180.00  0.0  0
 NW8  CONST_54  H2   C11  C10  C02    0.00  0.0  0
 NW8  CONST_55  H4   C05  N04  C03    0.00  0.0  0
 NW8  CONST_56  H6   C07  C06  C05  180.00  0.0  0
 NW8  CONST_57  H5   C06  C07  C08  180.00  0.0  0
 NW8  CONST_58  H10  C17  C16  C08    0.00  0.0  0
 NW8  CONST_59  H13  C21  C16  C08    0.00  0.0  0
 NW8  CONST_60  H11  C18  C17  C16  180.00  0.0  0
 NW8  CONST_61  H12  C20  C21  C16  180.00  0.0  0

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
 NW8  plan-1  C12  0.020
 NW8  plan-1  C11  0.020
 NW8  plan-1  C10  0.020
 NW8  plan-1  C02  0.020
 NW8  plan-1  C13  0.020
 NW8  plan-1  C14  0.020
 NW8  plan-1  C15  0.020
 NW8  plan-1  H1   0.020
 NW8  plan-1  H2   0.020
 NW8  plan-1  H7   0.020
 NW8  plan-1  H8   0.020
 NW8  plan-1  H9   0.020
 NW8  plan-2  C08  0.020
 NW8  plan-2  C16  0.020
 NW8  plan-2  C17  0.020
 NW8  plan-2  C18  0.020
 NW8  plan-2  C19  0.020
 NW8  plan-2  C20  0.020
 NW8  plan-2  C21  0.020
 NW8  plan-2  CL1  0.020
 NW8  plan-2  H10  0.020
 NW8  plan-2  H11  0.020
 NW8  plan-2  H12  0.020
 NW8  plan-2  H13  0.020
 NW8  plan-3  C10  0.020
 NW8  plan-3  C02  0.020
 NW8  plan-3  C03  0.020
 NW8  plan-3  C05  0.020
 NW8  plan-3  C06  0.020
 NW8  plan-3  C07  0.020
 NW8  plan-3  C08  0.020
 NW8  plan-3  C09  0.020
 NW8  plan-3  C16  0.020
 NW8  plan-3  N01  0.020
 NW8  plan-3  N04  0.020
 NW8  plan-3  H3   0.020
 NW8  plan-3  H4   0.020
 NW8  plan-3  H5   0.020
 NW8  plan-3  H6   0.020

