# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 02:24:54 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Nc1nc(C)nc2ccccc12)c3cc(N)cc(c3)C(F)(F)F
#
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
 S2W  S2W  ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine  ligand  42  25  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S2W
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
 S2W  C4   C  CR16  0  -0.305   1.5876  -29.6763  -44.5650
 S2W  C5   C  CR16  0  -0.257   1.8245  -28.8585  -45.6422
 S2W  C6   C  CR16  0  -0.245   0.8097  -28.6266  -46.5848
 S2W  C7   C  CR6   0   0.540  -0.0157  -31.1852  -43.3255
 S2W  C13  C  CR6   0   0.181   0.9167  -33.9300  -42.0962
 S2W  C15  C  CR6   0  -0.166   0.0926  -35.8527  -43.2725
 S2W  C17  C  CR16  0  -0.386   2.2139  -34.3803  -42.3039
 S2W  C1   C  CR16  0  -0.314  -0.4234  -29.2087  -46.4379
 S2W  C12  C  CH1   0  -0.193   0.6550  -32.5945  -41.4219
 S2W  C14  C  CR16  0  -0.382   1.3826  -36.3084  -43.4785
 S2W  C16  C  CR16  0  -0.367  -0.1538  -34.6748  -42.5748
 S2W  C18  C  CR6   0   0.361   2.4689  -35.5742  -42.9847
 S2W  C19  C  CT    0   1.048  -1.0815  -36.6127  -43.8059
 S2W  C2   C  CR66  0   0.237  -0.6901  -30.0508  -45.3399
 S2W  C23  C  CH3   0  -0.665   1.4939  -32.3521  -40.1768
 S2W  C3   C  CR66  0  -0.017   0.3326  -30.2884  -44.3992
 S2W  C9   C  CR6   0   0.333  -2.1264  -31.3848  -44.1999
 S2W  F20  F  F     0  -0.316  -1.8552  -35.8425  -44.5882
 S2W  F21  F  F     0  -0.316  -1.8734  -37.0637  -42.8214
 S2W  F22  F  F     0  -0.302  -0.7308  -37.6751  -44.5366
 S2W  N10  N  N     0  -0.478  -1.9261  -30.6095  -45.2301
 S2W  N11  N  NH1   0  -0.651   0.8740  -31.5136  -42.3747
 S2W  N25  N  NH2   0  -0.862   3.7569  -35.9923  -43.2202
 S2W  N8   N  N     0  -0.488  -1.2260  -31.6975  -43.2504
 S2W  H27  H  HCR6  0   0.256   2.3856  -29.8373  -43.8513
 S2W  H28  H  HCR6  0   0.263   2.7931  -28.3932  -45.7653
 S2W  H29  H  HCR6  0   0.263   1.0046  -27.9825  -47.4325
 S2W  H34  H  HCR6  0   0.259   3.0563  -33.8044  -41.9366
 S2W  H38  H  HCH3  0   0.243  -4.1491  -31.7268  -44.8291
 S2W  H39  H  HCH3  0   0.249  -3.3740  -33.1089  -44.0355
 S2W  H40  H  HCH3  0   0.249  -3.9076  -31.7440  -43.0736
 S2W  H26  H  HCR6  0   0.257  -1.2130  -29.0353  -47.1578
 S2W  H31  H  HCH1  0   0.272  -0.3954  -32.5610  -41.1353
 S2W  H32  H  HCR6  0   0.268   1.5739  -37.2264  -44.0193
 S2W  H33  H  HCR6  0   0.259  -1.1630  -34.3192  -42.4162
 S2W  H37  H  HCH3  0   0.246   1.3434  -33.1582  -39.4602
 S2W  H35  H  HCH3  0   0.234   2.5608  -32.2945  -40.3968
 S2W  H36  H  HCH3  0   0.249   1.1993  -31.4159  -39.7037
 S2W  H30  H  HNH1  0   0.408   1.8325  -31.2259  -42.4944
 S2W  H41  H  HNH2  0   0.382   4.4624  -35.6334  -42.5972
 S2W  H42  H  HNH2  0   0.382   3.8801  -36.9740  -43.4090
 S2W  C24  C  CH3   0  -0.729  -3.4698  -32.0217  -44.0335

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
 S2W  C6   C1   aromatic  1.372  0.020  1.372
 S2W  C6   C5   aromatic  1.404  0.020  1.404
 S2W  C1   C2   aromatic  1.409  0.020  1.409
 S2W  C5   C4   aromatic  1.373  0.020  1.373
 S2W  C2   N10  aromatic  1.361  0.020  1.361
 S2W  C2   C3   aromatic  1.410  0.020  1.410
 S2W  N10  C9   aromatic  1.305  0.020  1.305
 S2W  C4   C3   aromatic  1.406  0.020  1.406
 S2W  C3   C7   aromatic  1.442  0.020  1.442
 S2W  F22  C19  single    1.336  0.020  1.336
 S2W  C9   C24  single    1.496  0.020  1.496
 S2W  C9   N8   aromatic  1.345  0.020  1.345
 S2W  F20  C19  single    1.343  0.020  1.343
 S2W  C7   N8   aromatic  1.316  0.020  1.316
 S2W  C7   N11  single    1.343  0.020  1.343
 S2W  C19  C15  single    1.497  0.020  1.497
 S2W  C19  F21  single    1.342  0.020  1.342
 S2W  C14  C15  aromatic  1.384  0.020  1.384
 S2W  C14  C18  aromatic  1.401  0.020  1.401
 S2W  N25  C18  single    1.375  0.020  1.375
 S2W  C15  C16  aromatic  1.391  0.020  1.391
 S2W  C18  C17  aromatic  1.398  0.020  1.398
 S2W  N11  C12  single    1.457  0.020  1.457
 S2W  C16  C13  aromatic  1.389  0.020  1.389
 S2W  C17  C13  aromatic  1.389  0.020  1.389
 S2W  C13  C12  single    1.519  0.020  1.519
 S2W  C12  C23  single    1.521  0.020  1.521
 S2W  C4   H27  single    0.930  0.020  1.080
 S2W  C5   H28  single    0.930  0.020  1.080
 S2W  C6   H29  single    0.930  0.020  1.080
 S2W  C17  H34  single    0.930  0.020  1.080
 S2W  C24  H38  single    0.970  0.020  1.090
 S2W  C24  H39  single    0.970  0.020  1.090
 S2W  C24  H40  single    0.970  0.020  1.090
 S2W  C1   H26  single    0.930  0.020  1.080
 S2W  C12  H31  single    0.970  0.020  1.090
 S2W  C14  H32  single    0.930  0.020  1.080
 S2W  C16  H33  single    0.930  0.020  1.080
 S2W  C23  H37  single    0.970  0.020  1.090
 S2W  C23  H35  single    0.970  0.020  1.090
 S2W  C23  H36  single    0.970  0.020  1.090
 S2W  N11  H30  single    0.890  0.020  1.040
 S2W  N25  H41  single    0.890  0.020  1.040
 S2W  N25  H42  single    0.890  0.020  1.040

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
 S2W  H27  C4   C3   121.02  3.000
 S2W  H27  C4   C5   118.59  3.000
 S2W  C3   C4   C5   120.38  3.000
 S2W  H28  C5   C6   119.98  3.000
 S2W  H28  C5   C4   120.01  3.000
 S2W  C6   C5   C4   120.02  3.000
 S2W  H29  C6   C1   119.89  3.000
 S2W  H29  C6   C5   119.60  3.000
 S2W  C1   C6   C5   120.51  3.000
 S2W  N8   C7   N11  118.26  3.000
 S2W  N11  C7   C3   121.29  3.000
 S2W  N8   C7   C3   120.44  3.000
 S2W  C16  C13  C12  119.45  3.000
 S2W  C12  C13  C17  120.83  3.000
 S2W  C16  C13  C17  119.63  3.000
 S2W  C19  C15  C16  118.02  3.000
 S2W  C16  C15  C14  121.24  3.000
 S2W  C19  C15  C14  120.73  3.000
 S2W  H34  C17  C18  118.48  3.000
 S2W  H34  C17  C13  120.18  3.000
 S2W  C18  C17  C13  121.35  3.000
 S2W  H26  C1   C2   118.42  3.000
 S2W  H26  C1   C6   121.10  3.000
 S2W  C2   C1   C6   120.48  3.000
 S2W  H31  C12  N11  107.11  3.000
 S2W  H31  C12  C23  108.16  3.000
 S2W  N11  C12  C23  109.52  3.000
 S2W  H31  C12  C13  108.06  3.000
 S2W  C23  C12  C13  114.12  3.000
 S2W  N11  C12  C13  109.63  3.000
 S2W  H32  C14  C18  118.91  3.000
 S2W  H32  C14  C15  121.23  3.000
 S2W  C18  C14  C15  119.86  3.000
 S2W  H33  C16  C15  121.14  3.000
 S2W  H33  C16  C13  119.48  3.000
 S2W  C15  C16  C13  119.37  3.000
 S2W  N25  C18  C14  120.45  3.000
 S2W  N25  C18  C17  120.94  3.000
 S2W  C14  C18  C17  118.54  3.000
 S2W  F22  C19  F21  106.79  3.000
 S2W  F21  C19  F20  106.27  3.000
 S2W  F22  C19  F20  106.77  3.000
 S2W  F21  C19  C15  111.86  3.000
 S2W  F20  C19  C15  111.61  3.000
 S2W  F22  C19  C15  113.13  3.000
 S2W  N10  C2   C3   122.41  3.000
 S2W  C3   C2   C1   118.91  3.000
 S2W  N10  C2   C1   118.69  3.000
 S2W  H36  C23  H35  107.85  3.000
 S2W  H36  C23  H37  108.24  3.000
 S2W  H35  C23  H37  107.88  3.000
 S2W  H36  C23  C12  110.08  3.000
 S2W  H35  C23  C12  112.51  3.000
 S2W  H37  C23  C12  110.15  3.000
 S2W  C2   C3   C7   115.25  3.000
 S2W  C7   C3   C4   125.04  3.000
 S2W  C2   C3   C4   119.70  3.000
 S2W  N8   C9   N10  126.34  3.000
 S2W  N8   C9   C24  115.06  3.000
 S2W  N10  C9   C24  118.59  3.000
 S2W  C9   N10  C2   116.55  3.000
 S2W  H30  N11  C12  115.61  3.000
 S2W  H30  N11  C7   118.43  3.000
 S2W  C12  N11  C7   123.00  3.000
 S2W  H42  N25  H41  112.18  3.000
 S2W  H42  N25  C18  116.31  3.000
 S2W  H41  N25  C18  116.23  3.000
 S2W  C9   N8   C7   118.99  3.000
 S2W  H40  C24  H39  106.88  3.000
 S2W  H40  C24  H38  108.92  3.000
 S2W  H39  C24  H38  108.89  3.000
 S2W  H40  C24  C9   110.48  3.000
 S2W  H39  C24  C9   110.18  3.000
 S2W  H38  C24  C9   111.37  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
 S2W  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 S2W  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 S2W  CONST_03  N10  C2   C3   C4   180.00   0.0  0
 S2W  CONST_04  N8   C7   C3   C4   180.00   0.0  0
 S2W  CONST_05  C2   C1   C6   C5     0.00   0.0  0
 S2W  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 S2W  CONST_07  C7   C3   C4   C5   180.00   0.0  0
 S2W  CONST_08  N10  C2   C1   C6   180.00   0.0  0
 S2W  CONST_09  C3   C2   C1   C6     0.00   0.0  0
 S2W  CONST_10  C3   C4   C5   C6     0.00   0.0  0
 S2W  CONST_11  C1   C2   C3   C7   180.00   0.0  0
 S2W  CONST_12  N10  C2   C3   C7     0.00   0.0  0
 S2W  CONST_13  N10  C9   N8   C7     0.00   0.0  0
 S2W  CONST_14  C14  C15  C16  C13    0.00   0.0  0
 S2W  CONST_15  C14  C18  C17  C13    0.00   0.0  0
 S2W  CONST_16  C17  C18  C14  C15    0.00   0.0  0
 S2W  CONST_17  C17  C13  C16  C15    0.00   0.0  0
 S2W  CONST_18  C9   N10  C2   C1   180.00   0.0  0
 S2W  CONST_19  C18  C14  C15  C16    0.00   0.0  0
 S2W  CONST_20  C18  C17  C13  C16    0.00   0.0  0
 S2W  CONST_21  N8   C9   N10  C2     0.00   0.0  0
 S2W  CONST_22  N8   C7   C3   C2     0.00   0.0  0
 S2W  CONST_23  C9   N10  C2   C3     0.00   0.0  0
 S2W  CONST_24  C9   N8   C7   C3     0.00   0.0  0
 S2W  CONST_25  N11  C7   C3   C4     0.00   0.0  0
 S2W  CONST_26  C24  C9   N8   C7   180.00   0.0  0
 S2W  CONST_27  C19  C15  C16  C13  180.00   0.0  0
 S2W  CONST_28  N25  C18  C17  C13  180.00   0.0  0
 S2W  CONST_29  N25  C18  C14  C15  180.00   0.0  0
 S2W  CONST_30  C12  C13  C16  C15  180.00   0.0  0
 S2W  CONST_31  C2   N10  C9   C24  180.00   0.0  0
 S2W  CONST_32  C18  C17  C13  C12  180.00   0.0  0
 S2W  CONST_33  C19  C15  C14  C18  180.00   0.0  0
 S2W  CONST_34  N11  C7   C3   C2   180.00   0.0  0
 S2W  CONST_35  N11  C7   N8   C9   180.00   0.0  0
 S2W  CONST_36  H29  C6   C5   C4   180.00   0.0  0
 S2W  CONST_37  H26  C1   C6   C5   180.00   0.0  0
 S2W  CONST_38  H27  C4   C5   C6   180.00   0.0  0
 S2W  CONST_39  H32  C14  C18  C17  180.00   0.0  0
 S2W  CONST_40  H33  C16  C13  C17  180.00   0.0  0
 S2W  CONST_41  H28  C5   C6   C1   180.00   0.0  0
 S2W  CONST_42  H34  C17  C18  C14  180.00   0.0  0
 S2W  CONST_43  C3   C7   N11  C12  180.00   0.0  0
 S2W  CONST_44  N8   C7   N11  C12    0.00   0.0  0
 S2W  CONST_47  H30  N11  C7   C3     0.00   0.0  0
 S2W  Var_01    F22  C19  C15  C14   -3.93  30.0  3
 S2W  Var_02    H38  C24  C9   N10   -0.96  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 S2W  chir_01  C12  N11  C13  C23  negativ

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
 S2W  plan-1  C13  0.020
 S2W  plan-1  C15  0.020
 S2W  plan-1  C17  0.020
 S2W  plan-1  C12  0.020
 S2W  plan-1  C14  0.020
 S2W  plan-1  C16  0.020
 S2W  plan-1  C18  0.020
 S2W  plan-1  C19  0.020
 S2W  plan-1  N25  0.020
 S2W  plan-1  H34  0.020
 S2W  plan-1  H32  0.020
 S2W  plan-1  H33  0.020
 S2W  plan-2  C4   0.020
 S2W  plan-2  C5   0.020
 S2W  plan-2  C6   0.020
 S2W  plan-2  C7   0.020
 S2W  plan-2  C1   0.020
 S2W  plan-2  C2   0.020
 S2W  plan-2  C3   0.020
 S2W  plan-2  C9   0.020
 S2W  plan-2  N10  0.020
 S2W  plan-2  N11  0.020
 S2W  plan-2  N8   0.020
 S2W  plan-2  H27  0.020
 S2W  plan-2  H28  0.020
 S2W  plan-2  H29  0.020
 S2W  plan-2  H26  0.020
 S2W  plan-2  C24  0.020
 S2W  plan-3  C7   0.020
 S2W  plan-3  C12  0.020
 S2W  plan-3  N11  0.020
 S2W  plan-3  H30  0.020
 S2W  plan-4  C18  0.020
 S2W  plan-4  N25  0.020
 S2W  plan-4  H41  0.020
 S2W  plan-4  H42  0.020

