# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 01:36:45 2022
#   Inital geometry file: a 91 line input string
#   Ligand name: 8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2C(=O)NC(=Nc12)CSc3ccncc3
#
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
 TYG  TYG  8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one  ligand  33  20  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TYG
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
 TYG  C4   C  CR16  0  -0.246  22.2193   -8.9916  -10.3905
 TYG  C5   C  CR16  0  -0.298  21.6478   -8.1118  -11.2814
 TYG  C6   C  CR66  0  -0.098  21.4849   -8.4972  -12.6140
 TYG  C7   C  CR66  0   0.228  21.8984   -9.7659  -13.0470
 TYG  C13  C  CR16  0  -0.336  20.8063  -10.7431  -19.4479
 TYG  C17  C  CR16  0  -0.343  22.1281  -12.7106  -19.1941
 TYG  C2   C  CR6   0   0.035  22.4824  -10.6664  -12.1336
 TYG  C3   C  CR16  0  -0.287  22.6302  -10.2565  -10.8214
 TYG  N8   N  N     0  -0.468  21.7524  -10.1687  -14.3556
 TYG  C9   C  CR6   0   0.534  21.2239   -9.3524  -15.1871
 TYG  S11  S  S2    0   0.113  21.8127  -11.3481  -16.9008
 TYG  C12  C  CR6   0  -0.001  21.5474  -11.5789  -18.6174
 TYG  C14  C  CR16  0  -0.057  20.6904  -11.0752  -20.7902
 TYG  N15  N  N     0  -0.411  21.2402  -12.1461  -21.3453
 TYG  C16  C  CR16  0  -0.056  21.9440  -12.9417  -20.5440
 TYG  N18  N  NR16  0  -0.700  20.7948   -8.1051  -14.8500
 TYG  C19  C  CR6   0   0.543  20.8829   -7.5796  -13.5769
 TYG  O20  O  O     0  -0.439  20.4860   -6.4570  -13.3315
 TYG  H1   H  HCR6  0   0.263  22.3528   -8.7083   -9.3551
 TYG  H2   H  HCR6  0   0.265  21.3252   -7.1302  -10.9612
 TYG  H3   H  HCH2  0   0.321  21.4789   -8.9846  -17.2706
 TYG  H4   H  HCH2  0   0.325  19.9648   -9.7859  -16.8429
 TYG  H6   H  HCR6  0   0.280  22.7182  -13.4021  -18.6060
 TYG  H10  H  HCR6  0   0.260  23.0778  -10.9370  -10.1072
 TYG  H11  H  HCR6  0   0.266  20.1157  -10.4292  -21.4452
 TYG  H12  H  HCR6  0   0.266  22.3926  -13.8172  -21.0003
 TYG  H13  H  HNR6  0   0.433  20.3880   -7.5106  -15.5628
 TYG  C10  C  CH2   0  -0.692  21.0343   -9.7419  -16.6199
 TYG  C1   C  CH3   0  -0.717  22.9255  -12.0240  -12.5853
 TYG  H5   H  HCR6  0   0.280  20.3178   -9.8489  -19.0891
 TYG  H7   H  HCH3  0   0.246  23.6599  -11.9570  -13.3885
 TYG  H8   H  HCH3  0   0.245  23.3726  -12.5786  -11.7622
 TYG  H9   H  HCH3  0   0.246  22.0891  -12.6087  -12.9703

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
 TYG  N15  C16  aromatic  1.331  0.020  1.331
 TYG  N15  C14  aromatic  1.326  0.020  1.326
 TYG  C16  C17  aromatic  1.382  0.020  1.382
 TYG  C14  C13  aromatic  1.388  0.020  1.388
 TYG  C17  C12  aromatic  1.397  0.020  1.397
 TYG  C13  C12  aromatic  1.392  0.020  1.392
 TYG  C12  S11  single    1.752  0.020  1.752
 TYG  S11  C10  single    1.807  0.020  1.807
 TYG  C10  C9   single    1.497  0.020  1.497
 TYG  C9   N18  single    1.361  0.020  1.361
 TYG  C9   N8   double    1.280  0.020  1.280
 TYG  N18  C19  single    1.380  0.020  1.380
 TYG  N8   C7   single    1.377  0.020  1.377
 TYG  C19  O20  double    1.216  0.020  1.216
 TYG  C19  C6   single    1.460  0.020  1.460
 TYG  C7   C6   aromatic  1.403  0.020  1.403
 TYG  C7   C2   aromatic  1.409  0.020  1.409
 TYG  C6   C5   aromatic  1.397  0.020  1.397
 TYG  C1   C2   single    1.498  0.020  1.498
 TYG  C2   C3   aromatic  1.383  0.020  1.383
 TYG  C5   C4   aromatic  1.376  0.020  1.376
 TYG  C3   C4   aromatic  1.398  0.020  1.398
 TYG  C4   H1   single    0.930  0.020  1.080
 TYG  C5   H2   single    0.930  0.020  1.080
 TYG  C10  H3   single    0.970  0.020  1.090
 TYG  C10  H4   single    0.970  0.020  1.090
 TYG  C13  H5   single    0.930  0.020  1.080
 TYG  C17  H6   single    0.930  0.020  1.080
 TYG  C1   H7   single    0.970  0.020  1.090
 TYG  C1   H8   single    0.970  0.020  1.090
 TYG  C1   H9   single    0.970  0.020  1.090
 TYG  C3   H10  single    0.930  0.020  1.080
 TYG  C14  H11  single    0.930  0.020  1.080
 TYG  C16  H12  single    0.930  0.020  1.080
 TYG  N18  H13  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
 TYG  H1   C4   C3   119.72  3.000
 TYG  H1   C4   C5   120.22  3.000
 TYG  C3   C4   C5   120.06  3.000
 TYG  H2   C5   C6   119.87  3.000
 TYG  H2   C5   C4   120.82  3.000
 TYG  C6   C5   C4   119.31  3.000
 TYG  C19  C6   C7   119.10  3.000
 TYG  C7   C6   C5   120.64  3.000
 TYG  C19  C6   C5   120.26  3.000
 TYG  N8   C7   C2   118.23  3.000
 TYG  C2   C7   C6   119.99  3.000
 TYG  N8   C7   C6   121.78  3.000
 TYG  H5   C13  C14  118.79  3.000
 TYG  H5   C13  C12  122.66  3.000
 TYG  C14  C13  C12  118.55  3.000
 TYG  H6   C17  C16  119.77  3.000
 TYG  H6   C17  C12  121.32  3.000
 TYG  C16  C17  C12  118.91  3.000
 TYG  C3   C2   C1   121.55  3.000
 TYG  C3   C2   C7   118.03  3.000
 TYG  C1   C2   C7   120.41  3.000
 TYG  H10  C3   C2   118.92  3.000
 TYG  H10  C3   C4   119.12  3.000
 TYG  C2   C3   C4   121.96  3.000
 TYG  C9   N8   C7   118.35  3.000
 TYG  N18  C9   N8   123.62  3.000
 TYG  N8   C9   C10  120.55  3.000
 TYG  N18  C9   C10  115.82  3.000
 TYG  C12  S11  C10  101.78  3.000
 TYG  S11  C12  C17  116.64  3.000
 TYG  S11  C12  C13  125.87  3.000
 TYG  C17  C12  C13  117.49  3.000
 TYG  H11  C14  N15  116.62  3.000
 TYG  H11  C14  C13  119.07  3.000
 TYG  N15  C14  C13  124.31  3.000
 TYG  C16  N15  C14  116.76  3.000
 TYG  H12  C16  N15  116.63  3.000
 TYG  H12  C16  C17  119.40  3.000
 TYG  N15  C16  C17  123.97  3.000
 TYG  H13  N18  C19  116.81  3.000
 TYG  H13  N18  C9   119.33  3.000
 TYG  C19  N18  C9   123.86  3.000
 TYG  O20  C19  N18  121.13  3.000
 TYG  O20  C19  C6   125.58  3.000
 TYG  N18  C19  C6   113.29  3.000
 TYG  H4   C10  H3   107.72  3.000
 TYG  H4   C10  S11  110.73  3.000
 TYG  H3   C10  S11  110.38  3.000
 TYG  H4   C10  C9   109.24  3.000
 TYG  H3   C10  C9   109.76  3.000
 TYG  S11  C10  C9   109.00  3.000
 TYG  H9   C1   H8   107.98  3.000
 TYG  H9   C1   H7   106.83  3.000
 TYG  H8   C1   H7   108.16  3.000
 TYG  H9   C1   C2   111.44  3.000
 TYG  H8   C1   C2   110.81  3.000
 TYG  H7   C1   C2   111.45  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
 TYG  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 TYG  CONST_02  C7   C2   C3   C4     0.00   0.0  0
 TYG  CONST_03  C2   C7   C6   C5     0.00   0.0  0
 TYG  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 TYG  CONST_05  C3   C2   C7   C6     0.00   0.0  0
 TYG  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 TYG  CONST_07  C16  N15  C14  C13    0.00   0.0  0
 TYG  CONST_08  C16  C17  C12  C13    0.00   0.0  0
 TYG  CONST_09  C14  N15  C16  C17    0.00   0.0  0
 TYG  CONST_10  C14  C13  C12  C17    0.00   0.0  0
 TYG  CONST_11  N15  C16  C17  C12    0.00   0.0  0
 TYG  CONST_12  N15  C14  C13  C12    0.00   0.0  0
 TYG  CONST_13  C9   N18  C19  C6     0.00   0.0  0
 TYG  CONST_14  N18  C9   N8   C7     0.00   0.0  0
 TYG  CONST_15  C19  N18  C9   N8     0.00   0.0  0
 TYG  CONST_16  C1   C2   C3   C4   180.00   0.0  0
 TYG  CONST_17  C1   C2   C7   C6   180.00   0.0  0
 TYG  CONST_18  N8   C7   C2   C1     0.00   0.0  0
 TYG  CONST_19  C16  C17  C12  S11  180.00   0.0  0
 TYG  CONST_20  C14  C13  C12  S11  180.00   0.0  0
 TYG  CONST_21  C10  C9   N8   C7   180.00   0.0  0
 TYG  CONST_22  C19  N18  C9   C10  180.00   0.0  0
 TYG  CONST_23  O20  C19  N18  C9   180.00   0.0  0
 TYG  CONST_24  H10  C3   C4   C5   180.00   0.0  0
 TYG  CONST_25  H1   C4   C5   C6   180.00   0.0  0
 TYG  CONST_26  H2   C5   C6   C7   180.00   0.0  0
 TYG  CONST_27  H6   C17  C12  C13  180.00   0.0  0
 TYG  CONST_28  H5   C13  C12  C17  180.00   0.0  0
 TYG  CONST_29  H12  C16  C17  C12  180.00   0.0  0
 TYG  CONST_30  H11  C14  C13  C12  180.00   0.0  0
 TYG  CONST_31  H13  N18  C19  C6   180.00   0.0  0
 TYG  Var_01    C17  C12  S11  C10  175.31  30.0  2
 TYG  Var_02    S11  C10  C9   N8    -6.12  30.0  2
 TYG  Var_03    H7   C1   C2   C7    58.22  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
 TYG  plan-1  C13  0.020
 TYG  plan-1  C17  0.020
 TYG  plan-1  S11  0.020
 TYG  plan-1  C12  0.020
 TYG  plan-1  C14  0.020
 TYG  plan-1  N15  0.020
 TYG  plan-1  C16  0.020
 TYG  plan-1  H6   0.020
 TYG  plan-1  H11  0.020
 TYG  plan-1  H12  0.020
 TYG  plan-1  H5   0.020
 TYG  plan-2  C4   0.020
 TYG  plan-2  C5   0.020
 TYG  plan-2  C6   0.020
 TYG  plan-2  C7   0.020
 TYG  plan-2  C2   0.020
 TYG  plan-2  C3   0.020
 TYG  plan-2  N8   0.020
 TYG  plan-2  C9   0.020
 TYG  plan-2  N18  0.020
 TYG  plan-2  C19  0.020
 TYG  plan-2  O20  0.020
 TYG  plan-2  H1   0.020
 TYG  plan-2  H2   0.020
 TYG  plan-2  H10  0.020
 TYG  plan-2  H13  0.020
 TYG  plan-2  C10  0.020
 TYG  plan-2  C1   0.020

