# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 13:29:22 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)benzimidazol-1-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1
#
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
 C64  C64  N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)benzimidazol-1-yl]ethanamide  ligand  38  25  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C64
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
 C64  O     O   O     0  -0.445   0.3599   0.7813   0.4977
 C64  S     S   S2    0   0.287   3.8543  -2.5641   1.2154
 C64  BR    BR  BR    0  -0.050  -6.4566  -1.0453   0.2207
 C64  C1    C   CR16  0  -0.312   3.2522   3.2731  -1.0245
 C64  N1    N   NR5   0  -0.548   2.7786   0.8106  -0.7193
 C64  C2    C   CR16  0  -0.308  -2.4582   0.0445   0.3598
 C64  N2    N   N     0  -0.394   1.9659  -2.0351  -0.4233
 C64  C3    C   CR16  0  -0.271   4.1204   4.2534  -0.5798
 C64  N3    N   N     0  -0.478   4.3721   0.3808   0.7834
 C64  C4    C   CR6   0   0.383  -2.0026  -0.2262  -0.9306
 C64  N4    N   NH1   0  -0.745  -0.6937  -0.0087  -1.3652
 C64  C5    C   CR16  0  -0.216  -3.7827  -0.2005   0.6944
 C64  C6    C   CR5   0   0.505   3.3788  -0.1076   0.0917
 C64  C7    C   CR15  0  -0.510   2.7834  -3.8199   0.7704
 C64  C8    C   CR5   0  -0.044   2.9712  -1.4922   0.1917
 C64  C9    C   CR16  0  -0.337   5.3031   2.7053   0.8714
 C64  C10   C   CR56  0   0.351   3.4306   1.9978  -0.4998
 C64  C11   C   CR56  0   0.150   4.4351   1.7026   0.4362
 C64  C12   C   CR16  0  -0.342  -2.8992  -0.7465  -1.8660
 C64  C13   C   C     0   0.552   0.3663   0.4680  -0.6731
 C64  C14   C   CR16  0  -0.270   5.1319   3.9742   0.3539
 C64  C15   C   CR15  0   0.003   1.8517  -3.3513  -0.1029
 C64  C16   C   CR16  0  -0.216  -4.2186  -0.9917  -1.5334
 C64  C17   C   CH2   0  -0.462   1.6134   0.6298  -1.5353
 C64  C18   C   CR6   0  -0.129  -4.6576  -0.7161  -0.2470
 C64  H1    H   HCR6  0   0.271   2.4747   3.5015  -1.7422
 C64  H2    H   HCR6  0   0.292  -1.8006   0.4440   1.1135
 C64  H3    H   HCR6  0   0.261   4.0170   5.2612  -0.9600
 C64  HN4   H   HNH1  0   0.423  -0.5227  -0.2596  -2.3278
 C64  H5    H   HCR6  0   0.282  -4.1138   0.0181   1.7007
 C64  H7    H   HCR5  0   0.316   2.8861  -4.8181   1.1645
 C64  H9    H   HCR6  0   0.260   6.0821   2.4913   1.5910
 C64  H12   H   HCR6  0   0.283  -2.5675  -0.9653  -2.8737
 C64  H14   H   HCR6  0   0.258   5.7888   4.7730   0.6715
 C64  H15   H   HCR5  0   0.279   1.0589  -3.9421  -0.5373
 C64  H16   H   HCR6  0   0.283  -4.8873  -1.3943  -2.2821
 C64  H17   H   HCH2  0   0.323   1.4922   1.5140  -2.1636
 C64  H17A  H   HCH2  0   0.313   1.7441  -0.2201  -2.2038

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
 C64  O    C13   double    1.212  0.020  1.212
 C64  S    C7    aromatic  1.709  0.020  1.709
 C64  S    C8    aromatic  1.725  0.020  1.725
 C64  BR   C18   single    1.888  0.020  1.888
 C64  C1   C3    aromatic  1.383  0.020  1.383
 C64  C1   C10   aromatic  1.391  0.020  1.391
 C64  N1   C6    aromatic  1.364  0.020  1.364
 C64  N1   C10   aromatic  1.372  0.020  1.372
 C64  N1   C17   single    1.434  0.020  1.434
 C64  C2   C4    aromatic  1.395  0.020  1.395
 C64  C2   C5    aromatic  1.388  0.020  1.388
 C64  N2   C8    aromatic  1.298  0.020  1.298
 C64  N2   C15   aromatic  1.359  0.020  1.359
 C64  C3   C14   aromatic  1.405  0.020  1.405
 C64  N3   C6    aromatic  1.305  0.020  1.305
 C64  N3   C11   aromatic  1.368  0.020  1.368
 C64  C4   N4    single    1.396  0.020  1.396
 C64  C4   C12   aromatic  1.396  0.020  1.396
 C64  N4   C13   single    1.353  0.020  1.353
 C64  C5   C18   aromatic  1.385  0.020  1.385
 C64  C6   C8    single    1.447  0.020  1.447
 C64  C7   C15   aromatic  1.360  0.020  1.360
 C64  C9   C11   aromatic  1.396  0.020  1.396
 C64  C9   C14   aromatic  1.381  0.020  1.381
 C64  C10  C11   aromatic  1.404  0.020  1.404
 C64  C12  C16   aromatic  1.383  0.020  1.383
 C64  C13  C17   single    1.525  0.020  1.525
 C64  C16  C18   aromatic  1.387  0.020  1.387
 C64  C1   H1    single    0.930  0.020  1.080
 C64  C2   H2    single    0.930  0.020  1.080
 C64  C3   H3    single    0.930  0.020  1.080
 C64  N4   HN4   single    0.860  0.020  1.020
 C64  C5   H5    single    0.930  0.020  1.080
 C64  C7   H7    single    0.930  0.020  1.080
 C64  C9   H9    single    0.930  0.020  1.080
 C64  C12  H12   single    0.930  0.020  1.080
 C64  C14  H14   single    0.930  0.020  1.080
 C64  C15  H15   single    0.930  0.020  1.080
 C64  C16  H16   single    0.930  0.020  1.080
 C64  C17  H17   single    0.970  0.020  1.090
 C64  C17  H17A  single    0.970  0.020  1.090

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
 C64  C8    S    C7    88.93  3.000
 C64  H1    C1   C10  122.40  3.000
 C64  H1    C1   C3   120.97  3.000
 C64  C10   C1   C3   116.63  3.000
 C64  C17   N1   C10  125.89  3.000
 C64  C17   N1   C6   127.66  3.000
 C64  C10   N1   C6   106.15  3.000
 C64  H2    C2   C5   118.65  3.000
 C64  H2    C2   C4   121.32  3.000
 C64  C5    C2   C4   120.02  3.000
 C64  C15   N2   C8   111.01  3.000
 C64  H3    C3   C14  119.18  3.000
 C64  H3    C3   C1   119.15  3.000
 C64  C14   C3   C1   121.66  3.000
 C64  C11   N3   C6   105.20  3.000
 C64  C12   C4   N4   116.84  3.000
 C64  C12   C4   C2   118.84  3.000
 C64  N4    C4   C2   124.32  3.000
 C64  HN4   N4   C13  116.28  3.000
 C64  HN4   N4   C4   114.65  3.000
 C64  C13   N4   C4   129.07  3.000
 C64  H5    C5   C18  120.95  3.000
 C64  H5    C5   C2   118.73  3.000
 C64  C18   C5   C2   120.32  3.000
 C64  C8    C6   N3   122.40  3.000
 C64  C8    C6   N1   124.14  3.000
 C64  N3    C6   N1   113.45  3.000
 C64  H7    C7   C15  128.23  3.000
 C64  H7    C7   S    121.70  3.000
 C64  C15   C7   S    110.07  3.000
 C64  C6    C8   N2   125.87  3.000
 C64  C6    C8   S    119.43  3.000
 C64  N2    C8   S    114.70  3.000
 C64  H9    C9   C14  121.35  3.000
 C64  H9    C9   C11  120.87  3.000
 C64  C14   C9   C11  117.78  3.000
 C64  C11   C10  N1   105.34  3.000
 C64  C11   C10  C1   122.42  3.000
 C64  N1    C10  C1   132.24  3.000
 C64  C10   C11  C9   120.11  3.000
 C64  C10   C11  N3   109.83  3.000
 C64  C9    C11  N3   130.06  3.000
 C64  H12   C12  C16  118.70  3.000
 C64  H12   C12  C4   120.12  3.000
 C64  C16   C12  C4   121.17  3.000
 C64  C17   C13  N4   112.90  3.000
 C64  C17   C13  O    121.54  3.000
 C64  N4    C13  O    125.54  3.000
 C64  H14   C14  C9   119.54  3.000
 C64  H14   C14  C3   119.06  3.000
 C64  C9    C14  C3   121.40  3.000
 C64  H15   C15  C7   124.93  3.000
 C64  H15   C15  N2   119.77  3.000
 C64  C7    C15  N2   115.29  3.000
 C64  H16   C16  C18  121.36  3.000
 C64  H16   C16  C12  119.30  3.000
 C64  C18   C16  C12  119.34  3.000
 C64  H17A  C17  H17  106.99  3.000
 C64  H17A  C17  C13  111.24  3.000
 C64  H17   C17  C13  108.70  3.000
 C64  H17A  C17  N1   110.50  3.000
 C64  H17   C17  N1   108.40  3.000
 C64  C13   C17  N1   110.87  3.000
 C64  C16   C18  C5   120.30  3.000
 C64  C16   C18  BR   119.79  3.000
 C64  C5    C18  BR   119.91  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
 C64  CONST_01  N2   C15  C7   S      0.00   0.0  0
 C64  CONST_02  C15  N2   C8   S      0.00   0.0  0
 C64  CONST_03  N1   C6   C8   S    180.00   0.0  0
 C64  CONST_04  N3   C6   C8   S      0.00   0.0  0
 C64  CONST_05  C9   C14  C3   C1     0.00   0.0  0
 C64  CONST_06  C6   N1   C10  C1   180.00   0.0  0
 C64  CONST_07  N3   C11  C10  C1   180.00   0.0  0
 C64  CONST_08  C9   C11  C10  C1     0.00   0.0  0
 C64  CONST_09  C11  N3   C6   N1     0.00   0.0  0
 C64  CONST_10  N2   C8   C6   N1     0.00   0.0  0
 C64  CONST_11  C3   C1   C10  N1   180.00   0.0  0
 C64  CONST_12  N3   C11  C10  N1     0.00   0.0  0
 C64  CONST_13  C9   C11  C10  N1   180.00   0.0  0
 C64  CONST_14  C16  C12  C4   C2     0.00   0.0  0
 C64  CONST_15  C16  C18  C5   C2     0.00   0.0  0
 C64  CONST_16  C7   S    C8   N2     0.00   0.0  0
 C64  CONST_17  N3   C6   C8   N2   180.00   0.0  0
 C64  CONST_18  C11  C10  C1   C3     0.00   0.0  0
 C64  CONST_19  C11  C9   C14  C3     0.00   0.0  0
 C64  CONST_20  C10  N1   C6   N3     0.00   0.0  0
 C64  CONST_21  C14  C9   C11  N3   180.00   0.0  0
 C64  CONST_22  C18  C5   C2   C4     0.00   0.0  0
 C64  CONST_23  C18  C16  C12  C4     0.00   0.0  0
 C64  CONST_24  C12  C4   C2   C5     0.00   0.0  0
 C64  CONST_25  C12  C16  C18  C5     0.00   0.0  0
 C64  CONST_26  C11  C10  N1   C6     0.00   0.0  0
 C64  CONST_27  C9   C11  N3   C6   180.00   0.0  0
 C64  CONST_28  C10  C11  N3   C6     0.00   0.0  0
 C64  CONST_29  C7   S    C8   C6   180.00   0.0  0
 C64  CONST_30  C15  N2   C8   C6   180.00   0.0  0
 C64  CONST_31  C8   N2   C15  C7     0.00   0.0  0
 C64  CONST_32  C15  C7   S    C8     0.00   0.0  0
 C64  CONST_33  C10  N1   C6   C8   180.00   0.0  0
 C64  CONST_34  C11  N3   C6   C8   180.00   0.0  0
 C64  CONST_35  C14  C3   C1   C10    0.00   0.0  0
 C64  CONST_36  C14  C9   C11  C10    0.00   0.0  0
 C64  CONST_37  C2   C5   C18  BR   180.00   0.0  0
 C64  CONST_38  C12  C16  C18  BR   180.00   0.0  0
 C64  CONST_39  C17  N1   C10  C1     0.00   0.0  0
 C64  CONST_40  C17  N1   C6   N3   180.00   0.0  0
 C64  CONST_41  C5   C2   C4   N4   180.00   0.0  0
 C64  CONST_42  C16  C12  C4   N4   180.00   0.0  0
 C64  CONST_43  C17  N1   C6   C8     0.00   0.0  0
 C64  CONST_44  C17  N1   C10  C11  180.00   0.0  0
 C64  CONST_45  H15  C15  C7   S    180.00   0.0  0
 C64  CONST_46  H14  C14  C3   C1   180.00   0.0  0
 C64  CONST_47  H1   C1   C10  N1     0.00   0.0  0
 C64  CONST_48  H12  C12  C4   C2   180.00   0.0  0
 C64  CONST_49  H7   C7   C15  N2   180.00   0.0  0
 C64  CONST_50  H9   C9   C14  C3   180.00   0.0  0
 C64  CONST_51  H5   C5   C2   C4   180.00   0.0  0
 C64  CONST_52  H16  C16  C12  C4   180.00   0.0  0
 C64  CONST_53  H3   C3   C14  C9   180.00   0.0  0
 C64  CONST_54  H2   C2   C4   C12  180.00   0.0  0
 C64  CONST_55  C13  N4   C4   C2     0.00   0.0  0
 C64  CONST_56  C13  N4   C4   C12  180.00   0.0  0
 C64  CONST_57  HN4  N4   C4   C2   180.00   0.0  0
 C64  CONST_58  C4   N4   C13  O      0.00   0.0  0
 C64  CONST_59  C17  C13  N4   C4   180.00   0.0  0
 C64  Var_01    C13  C17  N1   C6    68.98  30.0  2
 C64  Var_02    N1   C17  C13  O     16.29  30.0  3

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
 C64  plan-1  S    0.020
 C64  plan-1  N2   0.020
 C64  plan-1  C6   0.020
 C64  plan-1  C7   0.020
 C64  plan-1  C8   0.020
 C64  plan-1  C15  0.020
 C64  plan-1  H7   0.020
 C64  plan-1  H15  0.020
 C64  plan-2  BR   0.020
 C64  plan-2  C2   0.020
 C64  plan-2  C4   0.020
 C64  plan-2  N4   0.020
 C64  plan-2  C5   0.020
 C64  plan-2  C12  0.020
 C64  plan-2  C16  0.020
 C64  plan-2  C18  0.020
 C64  plan-2  H2   0.020
 C64  plan-2  H5   0.020
 C64  plan-2  H12  0.020
 C64  plan-2  H16  0.020
 C64  plan-3  C1   0.020
 C64  plan-3  N1   0.020
 C64  plan-3  C3   0.020
 C64  plan-3  N3   0.020
 C64  plan-3  C6   0.020
 C64  plan-3  C8   0.020
 C64  plan-3  C9   0.020
 C64  plan-3  C10  0.020
 C64  plan-3  C11  0.020
 C64  plan-3  C14  0.020
 C64  plan-3  C17  0.020
 C64  plan-3  H1   0.020
 C64  plan-3  H3   0.020
 C64  plan-3  H9   0.020
 C64  plan-3  H14  0.020
 C64  plan-4  O    0.020
 C64  plan-4  C4   0.020
 C64  plan-4  N4   0.020
 C64  plan-4  C13  0.020
 C64  plan-4  C17  0.020
 C64  plan-4  HN4  0.020

