# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:46:36 2022
#   Inital geometry file: a 83 line input string
#   Ligand name: 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(c(C)n1)c2cc(O)c3N=CNC(=O)c3c2
#
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
 7JH  7JH  6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one  ligand  30  19  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7JH
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
 7JH  C4   C  CR6   0   0.115  -0.3498   0.3471   0.0395
 7JH  C5   C  CR16  0  -0.404   0.2186   1.6116  -0.1910
 7JH  C6   C  CR6   0   0.338   1.5867   1.7713  -0.2550
 7JH  C8   C  CR16  0   0.163   4.5388  -0.1557  -0.0649
 7JH  C10  C  CR6   0   0.566   2.7501  -1.7548   0.2474
 7JH  C17  C  CH3   0  -0.754  -2.4590   2.2497   1.5079
 7JH  C1   C  CR66  0   0.148   2.4281   0.6491  -0.1122
 7JH  C2   C  CR66  0  -0.067   1.8559  -0.6077   0.1013
 7JH  C3   C  CR16  0  -0.387   0.4732  -0.7603   0.1810
 7JH  N7   N  N     0  -0.481   3.7800   0.8683  -0.1964
 7JH  N9   N  NR16  0  -0.665   4.0831  -1.4153   0.1476
 7JH  O11  O  O     0  -0.445   2.3976  -2.9025   0.4393
 7JH  C12  C  CR5   0  -0.321  -1.8044   0.2113   0.1107
 7JH  S13  S  S2    0   0.222  -2.6105  -1.1231  -0.6357
 7JH  C14  C  CR5   0   0.327  -2.7329   1.0117   0.7195
 7JH  N15  N  N     0  -0.394  -4.0272   0.5852   0.5955
 7JH  C16  C  CR5   0   0.059  -4.1249  -0.5121  -0.0833
 7JH  C18  C  CH3   0  -0.719  -5.4061  -1.1950  -0.4113
 7JH  O19  O  OH1   0  -0.620   2.1190   2.9795  -0.4676
 7JH  H1   H  HCR6  0   0.278  -0.4197   2.4730  -0.3397
 7JH  H2   H  HCR6  0   0.307   5.6147  -0.0524  -0.1193
 7JH  H3   H  HCH3  0   0.255  -2.5614   3.1459   0.8925
 7JH  H4   H  HCH3  0   0.260  -3.1723   2.3348   2.3266
 7JH  H5   H  HCH3  0   0.251  -1.4550   2.2515   1.9283
 7JH  H6   H  HCR6  0   0.264   0.0552  -1.7401   0.3728
 7JH  H7   H  HNR6  0   0.436   4.7628  -2.1591   0.2408
 7JH  H8   H  HCH3  0   0.269  -5.7876  -0.8551  -1.3758
 7JH  H9   H  HCH3  0   0.259  -5.2879  -2.2758  -0.4654
 7JH  H10  H  HCH3  0   0.266  -6.1528  -0.9633   0.3458
 7JH  H11  H  HOH1  0   0.475   3.0842   2.8837  -0.4902

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
 7JH  C17  C14  single    1.493  0.020  1.493
 7JH  N15  C14  aromatic  1.368  0.020  1.368
 7JH  N15  C16  aromatic  1.294  0.020  1.294
 7JH  C14  C12  aromatic  1.369  0.020  1.369
 7JH  C18  C16  single    1.488  0.020  1.488
 7JH  C16  S13  aromatic  1.724  0.020  1.724
 7JH  C12  S13  aromatic  1.728  0.020  1.728
 7JH  C12  C4   single    1.463  0.020  1.463
 7JH  C4   C3   aromatic  1.387  0.020  1.387
 7JH  C4   C5   aromatic  1.405  0.020  1.405
 7JH  C3   C2   aromatic  1.393  0.020  1.393
 7JH  C5   C6   aromatic  1.379  0.020  1.379
 7JH  C2   C10  single    1.462  0.020  1.462
 7JH  C2   C1   aromatic  1.397  0.020  1.397
 7JH  O11  C10  double    1.216  0.020  1.216
 7JH  C6   C1   aromatic  1.410  0.020  1.410
 7JH  C6   O19  single    1.337  0.020  1.337
 7JH  C10  N9   single    1.379  0.020  1.379
 7JH  C1   N7   single    1.372  0.020  1.372
 7JH  N9   C8   single    1.356  0.020  1.356
 7JH  N7   C8   double    1.281  0.020  1.281
 7JH  C5   H1   single    0.930  0.020  1.080
 7JH  C8   H2   single    0.930  0.020  1.080
 7JH  C17  H3   single    0.970  0.020  1.090
 7JH  C17  H4   single    0.970  0.020  1.090
 7JH  C17  H5   single    0.970  0.020  1.090
 7JH  C3   H6   single    0.930  0.020  1.080
 7JH  N9   H7   single    0.860  0.020  1.020
 7JH  C18  H8   single    0.970  0.020  1.090
 7JH  C18  H9   single    0.970  0.020  1.090
 7JH  C18  H10  single    0.970  0.020  1.090
 7JH  O19  H11  single    0.850  0.020  0.980

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
 7JH  C12  C4   C3   120.73  3.000
 7JH  C3   C4   C5   119.68  3.000
 7JH  C12  C4   C5   119.59  3.000
 7JH  H1   C5   C6   119.11  3.000
 7JH  H1   C5   C4   120.01  3.000
 7JH  C6   C5   C4   120.87  3.000
 7JH  O19  C6   C1   119.85  3.000
 7JH  O19  C6   C5   120.46  3.000
 7JH  C1   C6   C5   119.69  3.000
 7JH  H2   C8   N9   115.50  3.000
 7JH  H2   C8   N7   120.49  3.000
 7JH  N9   C8   N7   124.01  3.000
 7JH  O11  C10  N9   121.60  3.000
 7JH  N9   C10  C2   113.01  3.000
 7JH  O11  C10  C2   125.39  3.000
 7JH  H5   C17  H4   108.28  3.000
 7JH  H5   C17  H3   107.63  3.000
 7JH  H4   C17  H3   107.34  3.000
 7JH  H5   C17  C14  112.00  3.000
 7JH  H4   C17  C14  109.97  3.000
 7JH  H3   C17  C14  111.45  3.000
 7JH  N7   C1   C2   123.81  3.000
 7JH  N7   C1   C6   117.04  3.000
 7JH  C2   C1   C6   119.15  3.000
 7JH  C3   C2   C1   120.90  3.000
 7JH  C1   C2   C10  118.07  3.000
 7JH  C3   C2   C10  121.02  3.000
 7JH  H6   C3   C2   119.50  3.000
 7JH  H6   C3   C4   120.78  3.000
 7JH  C2   C3   C4   119.70  3.000
 7JH  C1   N7   C8   116.71  3.000
 7JH  H7   N9   C10  117.49  3.000
 7JH  H7   N9   C8   118.13  3.000
 7JH  C10  N9   C8   124.38  3.000
 7JH  C14  C12  S13  109.10  3.000
 7JH  S13  C12  C4   120.96  3.000
 7JH  C14  C12  C4   129.94  3.000
 7JH  C16  S13  C12   89.87  3.000
 7JH  N15  C14  C12  114.77  3.000
 7JH  C12  C14  C17  126.53  3.000
 7JH  N15  C14  C17  118.68  3.000
 7JH  C16  N15  C14  112.54  3.000
 7JH  C18  C16  N15  124.73  3.000
 7JH  C18  C16  S13  121.53  3.000
 7JH  N15  C16  S13  113.72  3.000
 7JH  H10  C18  H9   108.69  3.000
 7JH  H10  C18  H8   107.98  3.000
 7JH  H9   C18  H8   107.65  3.000
 7JH  H10  C18  C16  109.85  3.000
 7JH  H9   C18  C16  111.90  3.000
 7JH  H8   C18  C16  110.65  3.000
 7JH  H11  O19  C6   108.08  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
 7JH  CONST_01  N15  C14  C12  C4   180.00   0.0  0
 7JH  CONST_02  C16  S13  C12  C4   180.00   0.0  0
 7JH  CONST_03  C1   C2   C3   C4     0.00   0.0  0
 7JH  CONST_04  C1   C6   C5   C4     0.00   0.0  0
 7JH  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 7JH  CONST_08  C2   C1   C6   C5     0.00   0.0  0
 7JH  CONST_09  C12  C4   C5   C6   180.00   0.0  0
 7JH  CONST_10  C3   C4   C5   C6     0.00   0.0  0
 7JH  CONST_11  C3   C2   C1   C6     0.00   0.0  0
 7JH  CONST_12  C12  C4   C3   C2   180.00   0.0  0
 7JH  CONST_15  C16  N15  C14  C12    0.00   0.0  0
 7JH  CONST_16  N15  C16  S13  C12    0.00   0.0  0
 7JH  CONST_17  C14  N15  C16  S13    0.00   0.0  0
 7JH  CONST_18  N15  C14  C12  S13    0.00   0.0  0
 7JH  CONST_19  C16  S13  C12  C14    0.00   0.0  0
 7JH  CONST_20  C2   C10  N9   C8     0.00   0.0  0
 7JH  CONST_21  N7   C8   N9   C10    0.00   0.0  0
 7JH  CONST_22  N9   C8   N7   C1     0.00   0.0  0
 7JH  CONST_23  C17  C14  C12  C4     0.00   0.0  0
 7JH  CONST_24  O19  C6   C5   C4   180.00   0.0  0
 7JH  CONST_25  C16  N15  C14  C17  180.00   0.0  0
 7JH  CONST_26  S13  C12  C14  C17  180.00   0.0  0
 7JH  CONST_27  O19  C6   C1   C2   180.00   0.0  0
 7JH  CONST_28  O19  C6   C1   N7     0.00   0.0  0
 7JH  CONST_29  C18  C16  S13  C12  180.00   0.0  0
 7JH  CONST_30  C18  C16  N15  C14  180.00   0.0  0
 7JH  CONST_31  O11  C10  N9   C8   180.00   0.0  0
 7JH  CONST_32  H6   C3   C4   C5   180.00   0.0  0
 7JH  CONST_33  H1   C5   C6   C1   180.00   0.0  0
 7JH  CONST_34  H2   C8   N9   C10  180.00   0.0  0
 7JH  CONST_35  H7   N9   C10  C2   180.00   0.0  0
 7JH  Var_01    H3   C17  C14  C12   95.77  30.0  2
 7JH  Var_02    H8   C18  C16  S13  -86.39  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
 7JH  plan-1  C4   0.020
 7JH  plan-1  C17  0.020
 7JH  plan-1  C12  0.020
 7JH  plan-1  S13  0.020
 7JH  plan-1  C14  0.020
 7JH  plan-1  N15  0.020
 7JH  plan-1  C16  0.020
 7JH  plan-1  C18  0.020
 7JH  plan-2  C4   0.020
 7JH  plan-2  C5   0.020
 7JH  plan-2  C6   0.020
 7JH  plan-2  C8   0.020
 7JH  plan-2  C10  0.020
 7JH  plan-2  C1   0.020
 7JH  plan-2  C2   0.020
 7JH  plan-2  C3   0.020
 7JH  plan-2  N7   0.020
 7JH  plan-2  N9   0.020
 7JH  plan-2  O11  0.020
 7JH  plan-2  C12  0.020
 7JH  plan-2  O19  0.020
 7JH  plan-2  H1   0.020
 7JH  plan-2  H2   0.020
 7JH  plan-2  H6   0.020
 7JH  plan-2  H7   0.020

