# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 13:16:59 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC1=Nc2ccccc2C(=O)N1c3c(F)cccc3F
#
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
 TC8  TC8  3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one  ligand  31  21  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TC8
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
 TC8  C1   C  CH3   0  -0.758  -0.1354   3.8205  -0.0070
 TC8  S2   S  S2    0   0.073   0.8845   2.3349   0.0157
 TC8  C3   C  CR6   0   0.324  -0.3574   1.1013   0.0195
 TC8  N4   N  N     0  -0.453  -1.5978   1.4039   0.0110
 TC8  C5   C  CR66  0   0.259  -2.5205   0.3857   0.0153
 TC8  C6   C  CR16  0  -0.311  -3.8828   0.7093   0.0063
 TC8  C7   C  CR16  0  -0.234  -4.8292  -0.2928   0.0102
 TC8  C8   C  CR16  0  -0.261  -4.4476  -1.6388   0.0230
 TC8  C9   C  CR16  0  -0.273  -3.1106  -1.9716   0.0319
 TC8  C10  C  CR66  0  -0.098  -2.1422  -0.9638   0.0282
 TC8  C11  C  CR6   0   0.578  -0.7277  -1.3017   0.0370
 TC8  O12  O  O     0  -0.433  -0.2660  -2.4226   0.0472
 TC8  N13  N  NR6   0  -0.616   0.1208  -0.1926   0.0328
 TC8  C14  C  CR6   0  -0.164   1.5145  -0.4343   0.0405
 TC8  C15  C  CR6   0   0.602   2.2108  -0.5557   1.2332
 TC8  F16  F  F     0  -0.287   1.5235  -0.4329   2.3668
 TC8  C17  C  CR16  0  -0.435   3.5699  -0.7858   1.2633
 TC8  C18  C  CR16  0  -0.216   4.2436  -0.9021   0.0551
 TC8  C19  C  CR16  0  -0.435   3.5813  -0.7958  -1.1603
 TC8  C20  C  CR6   0   0.603   2.2219  -0.5660  -1.1447
 TC8  F21  F  F     0  -0.287   1.5449  -0.4531  -2.2854
 TC8  H1   H  HCH3  0   0.288   0.5650   4.6527  -0.0088
 TC8  H1A  H  HCH3  0   0.284  -0.7470   3.8587  -0.9039
 TC8  H1B  H  HCH3  0   0.284  -0.7630   3.8751   0.8780
 TC8  H6   H  HCR6  0   0.269  -4.1726   1.7519  -0.0039
 TC8  H7   H  HCR6  0   0.271  -5.8803  -0.0354   0.0031
 TC8  H8   H  HCR6  0   0.269  -5.2006  -2.4145   0.0257
 TC8  H9   H  HCR6  0   0.270  -2.8035  -3.0089   0.0416
 TC8  H17  H  HCR6  0   0.297   4.0901  -0.8726   2.2072
 TC8  H18  H  HCR6  0   0.292   5.3100  -1.0791   0.0609
 TC8  H19  H  HCR6  0   0.297   4.1108  -0.8891  -2.0984

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
 TC8  C1   S2   single    1.802  0.020  1.802
 TC8  S2   C3   single    1.750  0.020  1.750
 TC8  C3   N4   double    1.277  0.020  1.277
 TC8  C3   N13  single    1.379  0.020  1.379
 TC8  N4   C5   single    1.374  0.020  1.374
 TC8  C5   C6   aromatic  1.400  0.020  1.400
 TC8  C5   C10  aromatic  1.402  0.020  1.402
 TC8  C6   C7   aromatic  1.378  0.020  1.378
 TC8  C7   C8   aromatic  1.399  0.020  1.399
 TC8  C8   C9   aromatic  1.378  0.020  1.378
 TC8  C9   C10  aromatic  1.398  0.020  1.398
 TC8  C10  C11  single    1.454  0.020  1.454
 TC8  C11  O12  double    1.212  0.020  1.212
 TC8  C11  N13  single    1.396  0.020  1.396
 TC8  N13  C14  single    1.415  0.020  1.415
 TC8  C14  C15  aromatic  1.386  0.020  1.386
 TC8  C14  C20  aromatic  1.386  0.020  1.386
 TC8  C15  F16  single    1.331  0.020  1.331
 TC8  C15  C17  aromatic  1.379  0.020  1.379
 TC8  C17  C18  aromatic  1.388  0.020  1.388
 TC8  C18  C19  aromatic  1.388  0.020  1.388
 TC8  C19  C20  aromatic  1.379  0.020  1.379
 TC8  C20  F21  single    1.331  0.020  1.331
 TC8  C1   H1   single    0.970  0.020  1.090
 TC8  C1   H1A  single    0.970  0.020  1.090
 TC8  C1   H1B  single    0.970  0.020  1.090
 TC8  C6   H6   single    0.930  0.020  1.080
 TC8  C7   H7   single    0.930  0.020  1.080
 TC8  C8   H8   single    0.930  0.020  1.080
 TC8  C9   H9   single    0.930  0.020  1.080
 TC8  C17  H17  single    0.930  0.020  1.080
 TC8  C18  H18  single    0.930  0.020  1.080
 TC8  C19  H19  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
 TC8  H1B  C1   H1A  110.22  3.000
 TC8  H1B  C1   H1   109.56  3.000
 TC8  H1A  C1   H1   109.53  3.000
 TC8  H1B  C1   S2   110.99  3.000
 TC8  H1A  C1   S2   110.98  3.000
 TC8  H1   C1   S2   105.44  3.000
 TC8  C3   S2   C1   100.34  3.000
 TC8  N13  C3   N4   123.99  3.000
 TC8  N13  C3   S2   114.52  3.000
 TC8  N4   C3   S2   121.48  3.000
 TC8  C5   N4   C3   118.47  3.000
 TC8  C10  C5   C6   119.02  3.000
 TC8  C10  C5   N4   122.16  3.000
 TC8  C6   C5   N4   118.82  3.000
 TC8  H6   C6   C7   121.11  3.000
 TC8  H6   C6   C5   118.89  3.000
 TC8  C7   C6   C5   120.00  3.000
 TC8  H7   C7   C8   119.59  3.000
 TC8  H7   C7   C6   119.60  3.000
 TC8  C8   C7   C6   120.81  3.000
 TC8  H8   C8   C9   120.17  3.000
 TC8  H8   C8   C7   120.02  3.000
 TC8  C9   C8   C7   119.81  3.000
 TC8  H9   C9   C10  119.65  3.000
 TC8  H9   C9   C8   120.47  3.000
 TC8  C10  C9   C8   119.88  3.000
 TC8  C11  C10  C9   120.42  3.000
 TC8  C11  C10  C5   119.10  3.000
 TC8  C9   C10  C5   120.48  3.000
 TC8  N13  C11  O12  120.20  3.000
 TC8  N13  C11  C10  113.98  3.000
 TC8  O12  C11  C10  125.82  3.000
 TC8  C14  N13  C11  117.58  3.000
 TC8  C14  N13  C3   120.12  3.000
 TC8  C11  N13  C3   122.30  3.000
 TC8  C20  C14  C15  118.09  3.000
 TC8  C20  C14  N13  120.95  3.000
 TC8  C15  C14  N13  120.96  3.000
 TC8  C17  C15  F16  120.38  3.000
 TC8  C17  C15  C14  121.90  3.000
 TC8  F16  C15  C14  117.72  3.000
 TC8  H17  C17  C18  121.31  3.000
 TC8  H17  C17  C15  120.44  3.000
 TC8  C18  C17  C15  118.25  3.000
 TC8  H18  C18  C19  119.21  3.000
 TC8  H18  C18  C17  119.19  3.000
 TC8  C19  C18  C17  121.60  3.000
 TC8  H19  C19  C20  120.46  3.000
 TC8  H19  C19  C18  121.29  3.000
 TC8  C20  C19  C18  118.25  3.000
 TC8  F21  C20  C19  120.39  3.000
 TC8  F21  C20  C14  117.71  3.000
 TC8  C19  C20  C14  121.91  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
 TC8  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 TC8  CONST_02  C8   C9   C10  C5     0.00   0.0  0
 TC8  CONST_03  C9   C10  C5   C6     0.00   0.0  0
 TC8  CONST_04  C9   C8   C7   C6     0.00   0.0  0
 TC8  CONST_05  C10  C5   C6   C7     0.00   0.0  0
 TC8  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 TC8  CONST_07  C18  C17  C15  C14    0.00   0.0  0
 TC8  CONST_08  C18  C19  C20  C14    0.00   0.0  0
 TC8  CONST_09  C19  C20  C14  C15    0.00   0.0  0
 TC8  CONST_10  C19  C18  C17  C15    0.00   0.0  0
 TC8  CONST_11  C20  C14  C15  C17    0.00   0.0  0
 TC8  CONST_12  C20  C19  C18  C17    0.00   0.0  0
 TC8  CONST_13  C17  C15  C14  N13  180.00   0.0  0
 TC8  CONST_14  C19  C20  C14  N13  180.00   0.0  0
 TC8  CONST_15  C10  C11  N13  C3     0.00   0.0  0
 TC8  CONST_16  C11  N13  C3   N4     0.00   0.0  0
 TC8  CONST_17  C14  N13  C3   N4   180.00   0.0  0
 TC8  CONST_18  N13  C3   N4   C5     0.00   0.0  0
 TC8  CONST_19  C14  N13  C11  C10  180.00   0.0  0
 TC8  CONST_20  F16  C15  C14  N13    0.00   0.0  0
 TC8  CONST_21  F21  C20  C14  N13    0.00   0.0  0
 TC8  CONST_22  F21  C20  C14  C15  180.00   0.0  0
 TC8  CONST_23  C20  C14  C15  F16  180.00   0.0  0
 TC8  CONST_24  C18  C17  C15  F16  180.00   0.0  0
 TC8  CONST_25  F21  C20  C19  C18  180.00   0.0  0
 TC8  CONST_26  C5   N4   C3   S2   180.00   0.0  0
 TC8  CONST_27  C11  N13  C3   S2   180.00   0.0  0
 TC8  CONST_28  C14  N13  C3   S2     0.00   0.0  0
 TC8  CONST_29  O12  C11  N13  C3   180.00   0.0  0
 TC8  CONST_30  C14  N13  C11  O12    0.00   0.0  0
 TC8  CONST_31  H6   C6   C5   N4     0.00   0.0  0
 TC8  CONST_32  H7   C7   C6   C5   180.00   0.0  0
 TC8  CONST_33  H9   C9   C10  C5   180.00   0.0  0
 TC8  CONST_34  H8   C8   C7   C6   180.00   0.0  0
 TC8  CONST_35  H17  C17  C15  C14  180.00   0.0  0
 TC8  CONST_36  H19  C19  C20  C14  180.00   0.0  0
 TC8  CONST_37  H18  C18  C17  C15  180.00   0.0  0
 TC8  Var_01    C15  C14  N13  C3    90.49  30.0  2
 TC8  Var_02    N4   C3   S2   C1    -0.18  30.0  3
 TC8  Var_03    H1   C1   S2   C3   179.90  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
 TC8  plan-1  N13  0.020
 TC8  plan-1  C14  0.020
 TC8  plan-1  C15  0.020
 TC8  plan-1  F16  0.020
 TC8  plan-1  C17  0.020
 TC8  plan-1  C18  0.020
 TC8  plan-1  C19  0.020
 TC8  plan-1  C20  0.020
 TC8  plan-1  F21  0.020
 TC8  plan-1  H17  0.020
 TC8  plan-1  H18  0.020
 TC8  plan-1  H19  0.020
 TC8  plan-2  S2   0.020
 TC8  plan-2  C3   0.020
 TC8  plan-2  N4   0.020
 TC8  plan-2  C5   0.020
 TC8  plan-2  C6   0.020
 TC8  plan-2  C7   0.020
 TC8  plan-2  C8   0.020
 TC8  plan-2  C9   0.020
 TC8  plan-2  C10  0.020
 TC8  plan-2  C11  0.020
 TC8  plan-2  O12  0.020
 TC8  plan-2  N13  0.020
 TC8  plan-2  C14  0.020
 TC8  plan-2  H6   0.020
 TC8  plan-2  H7   0.020
 TC8  plan-2  H8   0.020
 TC8  plan-2  H9   0.020

