# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 05:30:33 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: N-[4-(trifluoromethylsulfanyl)phenyl]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)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
 8TM  8TM  N-[4-(trifluoromethylsulfanyl)phenyl]quinazolin-4-amine  ligand  32  22  .  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_8TM
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
 8TM  C1   C  CR16  0  -0.248  -5.4319  -2.1322  -0.1593
 8TM  C2   C  CR16  0  -0.244  -6.4824  -1.2430   0.1243
 8TM  C3   C  CR16  0  -0.307  -4.1383  -1.6794  -0.2092
 8TM  C4   C  CR16  0  -0.305  -6.2251   0.0822   0.3602
 8TM  C5   C  CR16  0  -0.298   0.4678   1.0088  -0.0705
 8TM  C6   C  CR16  0  -0.362   0.7154  -1.2772  -0.7918
 8TM  C7   C  CR16  0  -0.194   1.8401   1.1692  -0.1777
 8TM  C8   C  CR16  0  -0.195   2.0805  -1.1086  -0.8951
 8TM  C9   C  CR16  0   0.055  -3.4474   2.2810   0.5271
 8TM  C10  C  CR66  0  -0.033  -3.8496  -0.3207   0.0234
 8TM  C11  C  CR66  0   0.243  -4.9039   0.5696   0.3188
 8TM  C12  C  CR6   0   0.388  -0.1123  -0.2253  -0.3776
 8TM  C13  C  CR6   0  -0.210   2.6547   0.1203  -0.5828
 8TM  C14  C  CR6   0   0.555  -2.5349   0.2667  -0.0044
 8TM  C15  C  CT    0   0.839   4.9377  -0.0774   0.8835
 8TM  N16  N  N     0  -0.452  -4.6846   1.8892   0.5700
 8TM  N17  N  N     0  -0.481  -2.3611   1.5414   0.2529
 8TM  N18  N  NH1   0  -0.781  -1.4699  -0.5156  -0.3053
 8TM  F19  F  F     0  -0.286   4.6187  -1.3266   1.2209
 8TM  F20  F  F     0  -0.286   4.4290   0.7168   1.8257
 8TM  F21  F  F     0  -0.292   6.2648   0.0367   0.9193
 8TM  S22  S  S2    0  -0.007   4.3964   0.3636  -0.7715
 8TM  H1   H  HCR6  0   0.273  -5.6429  -3.1778  -0.3366
 8TM  H2   H  HCR6  0   0.271  -7.4996  -1.6105   0.1589
 8TM  H3   H  HCR6  0   0.261  -3.3558  -2.3960  -0.4241
 8TM  H4   H  HCR6  0   0.267  -7.0236   0.7778   0.5834
 8TM  H5   H  HCR6  0   0.299  -0.1413   1.8390   0.2433
 8TM  H7   H  HCR6  0   0.279   2.2727   2.1329   0.0563
 8TM  H6   H  HCR6  0   0.282   0.2819  -2.2388  -1.0404
 8TM  H8   H  HCR6  0   0.282   2.6955  -1.9344  -1.2263
 8TM  H9   H  HCR6  0   0.256  -3.2516   3.3286   0.7308
 8TM  H18  H  HNH1  0   0.433  -1.6836  -1.4702  -0.5445

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
 8TM  C1   C2   aromatic  1.405  0.020  1.405
 8TM  C1   C3   aromatic  1.371  0.020  1.371
 8TM  C2   C4   aromatic  1.370  0.020  1.370
 8TM  C3   C10  aromatic  1.408  0.020  1.408
 8TM  C4   C11  aromatic  1.409  0.020  1.409
 8TM  C5   C7   aromatic  1.386  0.020  1.386
 8TM  C5   C12  aromatic  1.398  0.020  1.398
 8TM  C6   C8   aromatic  1.379  0.020  1.379
 8TM  C6   C12  aromatic  1.401  0.020  1.401
 8TM  C7   C13  aromatic  1.388  0.020  1.388
 8TM  C8   C13  aromatic  1.392  0.020  1.392
 8TM  C9   N16  aromatic  1.298  0.020  1.298
 8TM  C9   N17  aromatic  1.343  0.020  1.343
 8TM  C10  C11  aromatic  1.411  0.020  1.411
 8TM  C10  C14  aromatic  1.440  0.020  1.440
 8TM  C11  N16  aromatic  1.361  0.020  1.361
 8TM  C12  N18  single    1.390  0.020  1.390
 8TM  C13  S22  single    1.769  0.020  1.769
 8TM  C14  N17  aromatic  1.312  0.020  1.312
 8TM  C14  N18  single    1.355  0.020  1.355
 8TM  C15  F19  single    1.333  0.020  1.333
 8TM  C15  F20  single    1.333  0.020  1.333
 8TM  C15  F21  single    1.332  0.020  1.332
 8TM  C15  S22  single    1.796  0.020  1.796
 8TM  C1   H1   single    0.930  0.020  1.080
 8TM  C2   H2   single    0.930  0.020  1.080
 8TM  C3   H3   single    0.930  0.020  1.080
 8TM  C4   H4   single    0.930  0.020  1.080
 8TM  C5   H5   single    0.930  0.020  1.080
 8TM  C7   H7   single    0.930  0.020  1.080
 8TM  C6   H6   single    0.930  0.020  1.080
 8TM  C8   H8   single    0.930  0.020  1.080
 8TM  C9   H9   single    0.930  0.020  1.080
 8TM  N18  H18  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
 8TM  H1   C1   C3   119.82  3.000
 8TM  H1   C1   C2   119.93  3.000
 8TM  C3   C1   C2   120.24  3.000
 8TM  H2   C2   C4   119.96  3.000
 8TM  H2   C2   C1   119.63  3.000
 8TM  C4   C2   C1   120.42  3.000
 8TM  H3   C3   C10  121.55  3.000
 8TM  H3   C3   C1   118.07  3.000
 8TM  C10  C3   C1   120.39  3.000
 8TM  H4   C4   C11  118.40  3.000
 8TM  H4   C4   C2   121.23  3.000
 8TM  C11  C4   C2   120.37  3.000
 8TM  H5   C5   C12  120.67  3.000
 8TM  H5   C5   C7   119.58  3.000
 8TM  C12  C5   C7   119.74  3.000
 8TM  H6   C6   C12  119.85  3.000
 8TM  H6   C6   C8   119.16  3.000
 8TM  C12  C6   C8   120.99  3.000
 8TM  H7   C7   C13  120.10  3.000
 8TM  H7   C7   C5   118.83  3.000
 8TM  C13  C7   C5   121.07  3.000
 8TM  H8   C8   C13  120.54  3.000
 8TM  H8   C8   C6   119.49  3.000
 8TM  C13  C8   C6   119.96  3.000
 8TM  H9   C9   N17  115.10  3.000
 8TM  H9   C9   N16  117.20  3.000
 8TM  N17  C9   N16  127.70  3.000
 8TM  C14  C10  C11  115.38  3.000
 8TM  C14  C10  C3   125.27  3.000
 8TM  C11  C10  C3   119.34  3.000
 8TM  N16  C11  C10  122.00  3.000
 8TM  N16  C11  C4   118.75  3.000
 8TM  C10  C11  C4   119.24  3.000
 8TM  N18  C12  C6   115.81  3.000
 8TM  N18  C12  C5   125.33  3.000
 8TM  C6   C12  C5   118.86  3.000
 8TM  S22  C13  C8   120.25  3.000
 8TM  S22  C13  C7   120.33  3.000
 8TM  C8   C13  C7   119.37  3.000
 8TM  N18  C14  N17  120.02  3.000
 8TM  N18  C14  C10  119.08  3.000
 8TM  N17  C14  C10  120.90  3.000
 8TM  S22  C15  F21  107.69  3.000
 8TM  S22  C15  F20  112.95  3.000
 8TM  F21  C15  F20  108.06  3.000
 8TM  S22  C15  F19  113.03  3.000
 8TM  F21  C15  F19  108.17  3.000
 8TM  F20  C15  F19  106.74  3.000
 8TM  C11  N16  C9   116.10  3.000
 8TM  C14  N17  C9   117.91  3.000
 8TM  H18  N18  C14  115.67  3.000
 8TM  H18  N18  C12  113.13  3.000
 8TM  C14  N18  C12  131.18  3.000
 8TM  C15  S22  C13   99.48  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
 8TM  CONST_01  C11  C4   C2   C1      0.00   0.0  0
 8TM  CONST_02  C11  C10  C3   C1      0.00   0.0  0
 8TM  CONST_03  C14  C10  C3   C1    180.00   0.0  0
 8TM  CONST_04  C10  C3   C1   C2      0.00   0.0  0
 8TM  CONST_05  C10  C11  C4   C2      0.00   0.0  0
 8TM  CONST_06  N16  C11  C4   C2    180.00   0.0  0
 8TM  CONST_07  C4   C2   C1   C3      0.00   0.0  0
 8TM  CONST_08  C4   C11  C10  C3      0.00   0.0  0
 8TM  CONST_09  N16  C11  C10  C3    180.00   0.0  0
 8TM  CONST_10  N17  C14  C10  C3    180.00   0.0  0
 8TM  CONST_11  C14  C10  C11  C4    180.00   0.0  0
 8TM  CONST_12  C9   N16  C11  C4    180.00   0.0  0
 8TM  CONST_13  C8   C13  C7   C5      0.00   0.0  0
 8TM  CONST_14  C8   C6   C12  C5      0.00   0.0  0
 8TM  CONST_15  C7   C13  C8   C6      0.00   0.0  0
 8TM  CONST_16  C7   C5   C12  C6      0.00   0.0  0
 8TM  CONST_17  C10  C11  N16  C9      0.00   0.0  0
 8TM  CONST_18  C10  C14  N17  C9      0.00   0.0  0
 8TM  CONST_19  N17  C14  C10  C11     0.00   0.0  0
 8TM  CONST_20  N17  C9   N16  C11     0.00   0.0  0
 8TM  CONST_21  C13  C7   C5   C12     0.00   0.0  0
 8TM  CONST_22  C13  C8   C6   C12     0.00   0.0  0
 8TM  CONST_23  N16  C11  C10  C14     0.00   0.0  0
 8TM  CONST_24  N16  C9   N17  C14     0.00   0.0  0
 8TM  CONST_25  N18  C14  C10  C3      0.00   0.0  0
 8TM  CONST_26  S22  C13  C7   C5    180.00   0.0  0
 8TM  CONST_27  S22  C13  C8   C6    180.00   0.0  0
 8TM  CONST_28  N18  C12  C5   C7    180.00   0.0  0
 8TM  CONST_29  N18  C12  C6   C8    180.00   0.0  0
 8TM  CONST_30  N18  C14  N17  C9    180.00   0.0  0
 8TM  CONST_31  N18  C14  C10  C11   180.00   0.0  0
 8TM  CONST_32  H4   C4   C2   C1    180.00   0.0  0
 8TM  CONST_33  H3   C3   C1   C2    180.00   0.0  0
 8TM  CONST_34  H2   C2   C1   C3    180.00   0.0  0
 8TM  CONST_35  H1   C1   C2   C4    180.00   0.0  0
 8TM  CONST_36  H6   C6   C12  C5    180.00   0.0  0
 8TM  CONST_37  H5   C5   C12  C6    180.00   0.0  0
 8TM  CONST_38  H8   C8   C13  C7    180.00   0.0  0
 8TM  CONST_39  H7   C7   C13  C8    180.00   0.0  0
 8TM  CONST_40  H9   C9   N16  C11   180.00   0.0  0
 8TM  Var_01    C14  N18  C12  C5      3.38  30.0  2
 8TM  Var_02    C12  N18  C14  C10  -178.60  30.0  2
 8TM  Var_03    F19  C15  S22  C13    59.84  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
 8TM  plan-1  C5   0.020
 8TM  plan-1  C6   0.020
 8TM  plan-1  C7   0.020
 8TM  plan-1  C8   0.020
 8TM  plan-1  C12  0.020
 8TM  plan-1  C13  0.020
 8TM  plan-1  N18  0.020
 8TM  plan-1  S22  0.020
 8TM  plan-1  H5   0.020
 8TM  plan-1  H7   0.020
 8TM  plan-1  H6   0.020
 8TM  plan-1  H8   0.020
 8TM  plan-2  C1   0.020
 8TM  plan-2  C2   0.020
 8TM  plan-2  C3   0.020
 8TM  plan-2  C4   0.020
 8TM  plan-2  C9   0.020
 8TM  plan-2  C10  0.020
 8TM  plan-2  C11  0.020
 8TM  plan-2  C14  0.020
 8TM  plan-2  N16  0.020
 8TM  plan-2  N17  0.020
 8TM  plan-2  N18  0.020
 8TM  plan-2  H1   0.020
 8TM  plan-2  H2   0.020
 8TM  plan-2  H3   0.020
 8TM  plan-2  H4   0.020
 8TM  plan-2  H9   0.020

