# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 11:44:29 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccnc1Sc2cccc(c2)C3=CC=CC(=O)N3
#
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
 926  926  6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one  ligand  33  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_926
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
 926  O13  O  O     0  -0.509  -6.0138  -0.4962   0.9180
 926  C3   C  CR6   0   0.521  -5.1780  -0.0438   0.1409
 926  N2   N  NR16  0  -0.717  -3.8281  -0.2427   0.3770
 926  C1   C  CR6   0   0.398  -2.8048   0.2110  -0.3934
 926  C6   C  CR16  0  -0.423  -3.0879   0.9397  -1.5099
 926  C5   C  CR16  0  -0.109  -4.4424   1.1901  -1.8255
 926  C4   C  CR16  0  -0.460  -5.4528   0.7193  -1.0469
 926  C10  C  CR6   0   0.070  -1.4359  -0.1346   0.0237
 926  C11  C  CR16  0  -0.307  -1.1434  -1.3917   0.5524
 926  C12  C  CR16  0  -0.225   0.1552  -1.6945   0.9274
 926  C7   C  CR16  0  -0.240   1.1721  -0.7616   0.7898
 926  C8   C  CR6   0  -0.107   0.8818   0.4937   0.2660
 926  C9   C  CR16  0  -0.303  -0.4181   0.8047  -0.1168
 926  S14  S  S2    0   0.106   2.0919   1.7748   0.0469
 926  C15  C  CR5   0   0.201   3.4922   1.1338   0.8615
 926  N19  N  NR5   0  -0.388   4.4692   0.4495   0.2131
 926  C18  C  CR15  0  -0.087   5.4141   0.1468   1.1403
 926  C20  C  CH3   0  -0.522   4.5353   0.1473  -1.2015
 926  N16  N  N     0  -0.398   3.7612   1.2733   2.1379
 926  C17  C  CR15  0  -0.215   4.9568   0.6584   2.3266
 926  H1   H  HCR6  0   0.279  -2.2954   1.2921  -2.1524
 926  H2   H  HCR6  0   0.279  -4.6765   1.7643  -2.7128
 926  H3   H  HCR6  0   0.274  -6.4883   0.9096  -1.2929
 926  H5   H  HCR6  0   0.271  -1.9124  -2.1480   0.6452
 926  H6   H  HCR6  0   0.273   0.3861  -2.6729   1.3260
 926  H7   H  HCR6  0   0.276   2.1738  -1.0236   1.0988
 926  H8   H  HCR6  0   0.277  -0.6477   1.7906  -0.5041
 926  H9   H  HCR5  0   0.299   6.3063  -0.4001   0.8862
 926  H10  H  HCH3  0   0.269   4.7929   1.0347  -1.7760
 926  H11  H  HCH3  0   0.272   5.2935  -0.6136  -1.3629
 926  H12  H  HCH3  0   0.264   3.5792  -0.2330  -1.5519
 926  H13  H  HCR5  0   0.261   5.4286   0.6164   3.2950
 926  H14  H  HNR6  0   0.420  -3.6042  -0.7473   1.2256

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
 926  O13  C3   double    1.228  0.020  1.228
 926  C3   C4   single    1.438  0.020  1.438
 926  C3   N2   single    1.385  0.020  1.385
 926  C4   C5   double    1.360  0.020  1.360
 926  N2   C1   single    1.359  0.020  1.359
 926  N16  C17  aromatic  1.358  0.020  1.358
 926  N16  C15  aromatic  1.312  0.020  1.312
 926  S14  C15  single    1.742  0.020  1.742
 926  S14  C8   single    1.776  0.020  1.776
 926  C17  C18  aromatic  1.370  0.020  1.370
 926  C15  N19  aromatic  1.358  0.020  1.358
 926  C9   C8   aromatic  1.390  0.020  1.390
 926  C9   C10  aromatic  1.392  0.020  1.392
 926  C5   C6   single    1.413  0.020  1.413
 926  C1   C10  single    1.472  0.020  1.472
 926  C1   C6   double    1.363  0.020  1.363
 926  C8   C7   aromatic  1.391  0.020  1.391
 926  C10  C11  aromatic  1.395  0.020  1.395
 926  C18  N19  aromatic  1.358  0.020  1.358
 926  N19  C20  single    1.448  0.020  1.448
 926  C7   C12  aromatic  1.387  0.020  1.387
 926  C11  C12  aromatic  1.385  0.020  1.385
 926  C6   H1   single    0.930  0.020  1.080
 926  C5   H2   single    0.930  0.020  1.080
 926  C4   H3   single    0.930  0.020  1.080
 926  C11  H5   single    0.930  0.020  1.080
 926  C12  H6   single    0.930  0.020  1.080
 926  C7   H7   single    0.930  0.020  1.080
 926  C9   H8   single    0.930  0.020  1.080
 926  C18  H9   single    0.930  0.020  1.080
 926  C20  H10  single    0.970  0.020  1.090
 926  C20  H11  single    0.970  0.020  1.090
 926  C20  H12  single    0.970  0.020  1.090
 926  C17  H13  single    0.930  0.020  1.080
 926  N2   H14  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
 926  C4   C3   N2   113.78  3.000
 926  N2   C3   O13  120.19  3.000
 926  C4   C3   O13  126.03  3.000
 926  H14  N2   C1   118.37  3.000
 926  H14  N2   C3   115.47  3.000
 926  C1   N2   C3   126.12  3.000
 926  C10  C1   C6   123.42  3.000
 926  C6   C1   N2   119.11  3.000
 926  C10  C1   N2   117.46  3.000
 926  H1   C6   C5   120.86  3.000
 926  H1   C6   C1   120.64  3.000
 926  C5   C6   C1   118.48  3.000
 926  H2   C5   C4   119.50  3.000
 926  H2   C5   C6   118.97  3.000
 926  C4   C5   C6   121.53  3.000
 926  H3   C4   C5   121.37  3.000
 926  H3   C4   C3   117.66  3.000
 926  C5   C4   C3   120.97  3.000
 926  C9   C10  C11  119.54  3.000
 926  C11  C10  C1   120.93  3.000
 926  C9   C10  C1   119.53  3.000
 926  H5   C11  C12  119.35  3.000
 926  H5   C11  C10  120.87  3.000
 926  C12  C11  C10  119.75  3.000
 926  H6   C12  C7   119.25  3.000
 926  H6   C12  C11  119.85  3.000
 926  C7   C12  C11  120.90  3.000
 926  H7   C7   C8   121.33  3.000
 926  H7   C7   C12  119.23  3.000
 926  C8   C7   C12  119.43  3.000
 926  S14  C8   C9   116.22  3.000
 926  C9   C8   C7   120.05  3.000
 926  S14  C8   C7   123.73  3.000
 926  H8   C9   C8   120.00  3.000
 926  H8   C9   C10  119.66  3.000
 926  C8   C9   C10  120.32  3.000
 926  C15  S14  C8   102.98  3.000
 926  N16  C15  N19  111.76  3.000
 926  N19  C15  S14  122.72  3.000
 926  N16  C15  S14  125.49  3.000
 926  C20  N19  C18  126.07  3.000
 926  C20  N19  C15  127.20  3.000
 926  C18  N19  C15  106.68  3.000
 926  H9   C18  C17  132.09  3.000
 926  H9   C18  N19  121.90  3.000
 926  C17  C18  N19  106.00  3.000
 926  H12  C20  H11  108.72  3.000
 926  H12  C20  H10  108.86  3.000
 926  H11  C20  H10  109.12  3.000
 926  H12  C20  N19  110.35  3.000
 926  H11  C20  N19  108.86  3.000
 926  H10  C20  N19  110.88  3.000
 926  C17  N16  C15  105.52  3.000
 926  H13  C17  N16  121.86  3.000
 926  H13  C17  C18  128.10  3.000
 926  N16  C17  C18  110.04  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
 926  CONST_01  C7   C8   C9   C10     0.00   0.0  0
 926  CONST_02  C7   C12  C11  C10     0.00   0.0  0
 926  CONST_03  C8   C9   C10  C11     0.00   0.0  0
 926  CONST_04  C8   C7   C12  C11     0.00   0.0  0
 926  CONST_05  C9   C8   C7   C12     0.00   0.0  0
 926  CONST_06  C9   C10  C11  C12     0.00   0.0  0
 926  CONST_07  C18  C17  N16  C15     0.00   0.0  0
 926  CONST_08  C17  C18  N19  C15     0.00   0.0  0
 926  CONST_09  C17  N16  C15  N19     0.00   0.0  0
 926  CONST_10  N16  C17  C18  N19     0.00   0.0  0
 926  CONST_11  N16  C15  N19  C18     0.00   0.0  0
 926  CONST_12  C8   C9   C10  C1    180.00   0.0  0
 926  CONST_13  C12  C11  C10  C1    180.00   0.0  0
 926  CONST_14  C4   C3   N2   C1      0.00   0.0  0
 926  CONST_15  S14  C8   C9   C10   180.00   0.0  0
 926  CONST_16  S14  C8   C7   C12   180.00   0.0  0
 926  CONST_17  C17  N16  C15  S14   180.00   0.0  0
 926  CONST_18  C18  N19  C15  S14   180.00   0.0  0
 926  CONST_19  N16  C15  N19  C20   180.00   0.0  0
 926  CONST_20  C17  C18  N19  C20   180.00   0.0  0
 926  CONST_21  C1   N2   C3   O13   180.00   0.0  0
 926  CONST_22  H8   C9   C10  C1      0.00   0.0  0
 926  CONST_23  H5   C11  C10  C1      0.00   0.0  0
 926  CONST_24  H6   C12  C11  C10   180.00   0.0  0
 926  CONST_25  H7   C7   C12  C11   180.00   0.0  0
 926  CONST_26  H13  C17  N16  C15   180.00   0.0  0
 926  CONST_27  H9   C18  N19  C15   180.00   0.0  0
 926  CONST_28  H14  N2   C3   C4    180.00   0.0  0
 926  Var_01    C9   C10  C1   N2   -141.69  30.0  2
 926  Var_02    N16  C15  S14  C8    -87.54  30.0  2
 926  Var_03    H10  C20  N19  C15    74.09  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
 926  plan-1  S14  0.020
 926  plan-1  C15  0.020
 926  plan-1  N19  0.020
 926  plan-1  C18  0.020
 926  plan-1  C20  0.020
 926  plan-1  N16  0.020
 926  plan-1  C17  0.020
 926  plan-1  H9   0.020
 926  plan-1  H13  0.020
 926  plan-2  O13  0.020
 926  plan-2  C3   0.020
 926  plan-2  N2   0.020
 926  plan-2  C1   0.020
 926  plan-2  C6   0.020
 926  plan-2  C5   0.020
 926  plan-2  C4   0.020
 926  plan-2  C10  0.020
 926  plan-2  H1   0.020
 926  plan-2  H2   0.020
 926  plan-2  H3   0.020
 926  plan-2  H14  0.020
 926  plan-3  C1   0.020
 926  plan-3  C10  0.020
 926  plan-3  C11  0.020
 926  plan-3  C12  0.020
 926  plan-3  C7   0.020
 926  plan-3  C8   0.020
 926  plan-3  C9   0.020
 926  plan-3  S14  0.020
 926  plan-3  H5   0.020
 926  plan-3  H6   0.020
 926  plan-3  H7   0.020
 926  plan-3  H8   0.020

