# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 00:21:42 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2N=CN([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
#
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
 1FW  1FW  (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide  ligand  49  28  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1FW
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
 1FW  O26  O  O     0  -0.452   1.0192  -0.7527   1.9546
 1FW  C25  C  C     0   0.606   1.4287  -0.7740   0.8091
 1FW  C27  C  CR6   0  -0.078   2.6806  -1.3958   0.3933
 1FW  C28  C  CR16  0  -0.447   3.5155  -1.9803   1.3498
 1FW  C5   C  CR6   0   0.235   3.0224  -1.4106  -0.9641
 1FW  N6   N  N     0  -0.459   2.2143  -0.8459  -1.9225
 1FW  C4   C  CR16  0  -0.293   4.2209  -2.0220  -1.3562
 1FW  C3   C  CR16  0  -0.391   5.0492  -2.5954  -0.4192
 1FW  C2   C  CR6   0   0.544   4.6803  -2.5628   0.9238
 1FW  F1   F  F     0  -0.309   5.5012  -3.1226   1.8227
 1FW  N8   N  NT    0  -0.520   0.7187  -0.1874  -0.2281
 1FW  C7   C  C1    0   0.149   1.1356  -0.2868  -1.5261
 1FW  C9   C  CH1   0  -0.312  -0.5732   0.4125   0.0673
 1FW  C17  C  C     0   0.587  -1.6630  -0.6160  -0.2447
 1FW  N19  N  NH1   0  -0.710  -2.8521  -0.3274   0.3615
 1FW  C20  C  CR5   0   0.292  -4.0355  -1.0224   0.2167
 1FW  N21  N  N     0  -0.390  -4.3002  -1.8900  -0.6987
 1FW  C22  C  CR15  0  -0.008  -5.5685  -2.3774  -0.5436
 1FW  C23  C  CR15  0  -0.507  -6.2797  -1.8744   0.4923
 1FW  S24  S  S2    0   0.216  -5.3204  -0.7329   1.3486
 1FW  O18  O  O     0  -0.406  -1.4718  -1.5594  -0.9725
 1FW  C10  C  CH2   0  -0.453  -0.8339   1.7216  -0.6904
 1FW  C11  C  CH1   0  -0.234   0.2814   2.7603  -0.5869
 1FW  C12  C  CH2   0  -0.414  -0.1308   4.0181  -1.3546
 1FW  C13  C  CH2   0  -0.434   0.9441   5.0977  -1.2994
 1FW  C14  C  CH2   0  -0.430   1.3057   5.4447   0.1406
 1FW  C15  C  CH2   0  -0.429   1.7134   4.1975   0.9171
 1FW  C16  C  CH2   0  -0.431   0.6381   3.1160   0.8559
 1FW  H1   H  HCR6  0   0.290   3.2504  -1.9711   2.3987
 1FW  H2   H  HCR6  0   0.282   4.4855  -2.0363  -2.4049
 1FW  H3   H  HCR6  0   0.295   5.9769  -3.0668  -0.7154
 1FW  H4   H  H     0   0.300   0.4868   0.1683  -2.2627
 1FW  H5   H  HCH1  0   0.324  -0.5824   0.6222   1.1372
 1FW  H6   H  HNH1  0   0.436  -2.8563   0.4394   1.0176
 1FW  H7   H  HCR5  0   0.277  -5.9410  -3.1151  -1.2396
 1FW  H8   H  HCR5  0   0.312  -7.2897  -2.0995   0.7935
 1FW  H9   H  HCH2  0   0.263  -1.0511   1.5203  -1.7433
 1FW  H10  H  HCH2  0   0.266  -1.7528   2.1508  -0.2805
 1FW  H11  H  HCH1  0   0.227   1.1850   2.3662  -1.0710
 1FW  H12  H  HCH2  0   0.231  -0.3538   3.7611  -2.3939
 1FW  H13  H  HCH2  0   0.212  -1.0615   4.4077  -0.9245
 1FW  H14  H  HCH2  0   0.211   1.8391   4.7455  -1.8245
 1FW  H15  H  HCH2  0   0.228   0.6045   5.9890  -1.8326
 1FW  H16  H  HCH2  0   0.228   2.1109   6.1829   0.1628
 1FW  H17  H  HCH2  0   0.209   0.4431   5.9107   0.6294
 1FW  H18  H  HCH2  0   0.212   2.6457   3.8010   0.5000
 1FW  H19  H  HCH2  0   0.229   1.9253   4.4507   1.9585
 1FW  H20  H  HCH2  0   0.215  -0.2645   3.4650   1.3730
 1FW  H21  H  HCH2  0   0.233   0.9855   2.2351   1.4029

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
 1FW  C13  C14  single    1.525  0.020  1.525
 1FW  C13  C12  single    1.524  0.020  1.524
 1FW  C14  C15  single    1.525  0.020  1.525
 1FW  C12  C11  single    1.530  0.020  1.530
 1FW  C15  C16  single    1.526  0.020  1.526
 1FW  C4   C3   aromatic  1.376  0.020  1.376
 1FW  C4   C5   aromatic  1.401  0.020  1.401
 1FW  C3   C2   aromatic  1.393  0.020  1.393
 1FW  C11  C16  single    1.528  0.020  1.528
 1FW  C11  C10  single    1.527  0.020  1.527
 1FW  N6   C5   single    1.375  0.020  1.375
 1FW  N6   C7   double    1.278  0.020  1.278
 1FW  C5   C27  aromatic  1.400  0.020  1.400
 1FW  C2   F1   single    1.340  0.020  1.340
 1FW  C2   C28  aromatic  1.370  0.020  1.370
 1FW  C7   N8   single    1.367  0.020  1.367
 1FW  C10  C9   single    1.535  0.020  1.535
 1FW  C27  C28  aromatic  1.398  0.020  1.398
 1FW  C27  C25  single    1.458  0.020  1.458
 1FW  N8   C25  single    1.387  0.020  1.387
 1FW  N8   C9   single    1.455  0.020  1.455
 1FW  C25  O26  double    1.217  0.020  1.217
 1FW  C9   C17  single    1.531  0.020  1.531
 1FW  O18  C17  double    1.207  0.020  1.207
 1FW  C17  N19  single    1.366  0.020  1.366
 1FW  N19  C20  single    1.380  0.020  1.380
 1FW  C20  S24  aromatic  1.737  0.020  1.737
 1FW  C20  N21  aromatic  1.289  0.020  1.289
 1FW  S24  C23  aromatic  1.719  0.020  1.719
 1FW  N21  C22  aromatic  1.368  0.020  1.368
 1FW  C23  C22  aromatic  1.353  0.020  1.353
 1FW  C28  H1   single    0.930  0.020  1.080
 1FW  C4   H2   single    0.930  0.020  1.080
 1FW  C3   H3   single    0.930  0.020  1.080
 1FW  C7   H4   single    0.930  0.020  1.080
 1FW  C9   H5   single    0.970  0.020  1.090
 1FW  N19  H6   single    0.860  0.020  1.020
 1FW  C22  H7   single    0.930  0.020  1.080
 1FW  C23  H8   single    0.930  0.020  1.080
 1FW  C10  H9   single    0.970  0.020  1.090
 1FW  C10  H10  single    0.970  0.020  1.090
 1FW  C11  H11  single    0.970  0.020  1.090
 1FW  C12  H12  single    0.970  0.020  1.090
 1FW  C12  H13  single    0.970  0.020  1.090
 1FW  C13  H14  single    0.970  0.020  1.090
 1FW  C13  H15  single    0.970  0.020  1.090
 1FW  C14  H16  single    0.970  0.020  1.090
 1FW  C14  H17  single    0.970  0.020  1.090
 1FW  C15  H18  single    0.970  0.020  1.090
 1FW  C15  H19  single    0.970  0.020  1.090
 1FW  C16  H20  single    0.970  0.020  1.090
 1FW  C16  H21  single    0.970  0.020  1.090

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
 1FW  N8   C25  C27  113.99  3.000
 1FW  N8   C25  O26  121.62  3.000
 1FW  C27  C25  O26  124.39  3.000
 1FW  C5   C27  C28  120.88  3.000
 1FW  C28  C27  C25  119.74  3.000
 1FW  C5   C27  C25  119.38  3.000
 1FW  H1   C28  C2   120.88  3.000
 1FW  H1   C28  C27  120.90  3.000
 1FW  C2   C28  C27  118.22  3.000
 1FW  C4   C5   N6   119.13  3.000
 1FW  N6   C5   C27  121.87  3.000
 1FW  C4   C5   C27  119.00  3.000
 1FW  C7   N6   C5   117.36  3.000
 1FW  H2   C4   C3   120.50  3.000
 1FW  H2   C4   C5   119.10  3.000
 1FW  C3   C4   C5   120.40  3.000
 1FW  H3   C3   C2   120.08  3.000
 1FW  H3   C3   C4   120.75  3.000
 1FW  C2   C3   C4   119.17  3.000
 1FW  F1   C2   C3   118.34  3.000
 1FW  F1   C2   C28  119.33  3.000
 1FW  C3   C2   C28  122.33  3.000
 1FW  C9   N8   C7   119.58  3.000
 1FW  C9   N8   C25  118.50  3.000
 1FW  C7   N8   C25  121.55  3.000
 1FW  H4   C7   N8   115.66  3.000
 1FW  H4   C7   N6   118.62  3.000
 1FW  N8   C7   N6   125.71  3.000
 1FW  H5   C9   C10  108.60  3.000
 1FW  H5   C9   C17  108.87  3.000
 1FW  C10  C9   C17  110.58  3.000
 1FW  H5   C9   N8   106.62  3.000
 1FW  C17  C9   N8   108.29  3.000
 1FW  C10  C9   N8   113.72  3.000
 1FW  O18  C17  N19  124.81  3.000
 1FW  N19  C17  C9   112.80  3.000
 1FW  O18  C17  C9   122.38  3.000
 1FW  H6   N19  C20  116.57  3.000
 1FW  H6   N19  C17  116.92  3.000
 1FW  C20  N19  C17  126.42  3.000
 1FW  S24  C20  N21  115.04  3.000
 1FW  N21  C20  N19  126.14  3.000
 1FW  S24  C20  N19  118.82  3.000
 1FW  C22  N21  C20  110.48  3.000
 1FW  H7   C22  C23  124.45  3.000
 1FW  H7   C22  N21  119.34  3.000
 1FW  C23  C22  N21  116.21  3.000
 1FW  H8   C23  S24  121.49  3.000
 1FW  H8   C23  C22  128.95  3.000
 1FW  S24  C23  C22  109.56  3.000
 1FW  C23  S24  C20   88.71  3.000
 1FW  H10  C10  H9   105.43  3.000
 1FW  H10  C10  C11  108.74  3.000
 1FW  H9   C10  C11  109.59  3.000
 1FW  H10  C10  C9   106.99  3.000
 1FW  H9   C10  C9   110.61  3.000
 1FW  C11  C10  C9   114.99  3.000
 1FW  H11  C11  C16  107.92  3.000
 1FW  H11  C11  C12  107.19  3.000
 1FW  C16  C11  C12  110.19  3.000
 1FW  H11  C11  C10  109.08  3.000
 1FW  C16  C11  C10  113.12  3.000
 1FW  C12  C11  C10  109.17  3.000
 1FW  H13  C12  H12  106.45  3.000
 1FW  H13  C12  C13  109.43  3.000
 1FW  H12  C12  C13  110.17  3.000
 1FW  H13  C12  C11  108.89  3.000
 1FW  H12  C12  C11  109.78  3.000
 1FW  C13  C12  C11  111.97  3.000
 1FW  H15  C13  H14  106.38  3.000
 1FW  H15  C13  C14  110.42  3.000
 1FW  H14  C13  C14  109.39  3.000
 1FW  H15  C13  C12  109.93  3.000
 1FW  H14  C13  C12  109.32  3.000
 1FW  C14  C13  C12  111.27  3.000
 1FW  H17  C14  H16  106.49  3.000
 1FW  H17  C14  C15  109.34  3.000
 1FW  H16  C14  C15  110.20  3.000
 1FW  H17  C14  C13  109.35  3.000
 1FW  H16  C14  C13  110.36  3.000
 1FW  C15  C14  C13  110.99  3.000
 1FW  H19  C15  H18  106.37  3.000
 1FW  H19  C15  C16  109.82  3.000
 1FW  H18  C15  C16  109.14  3.000
 1FW  H19  C15  C14  110.35  3.000
 1FW  H18  C15  C14  109.25  3.000
 1FW  C16  C15  C14  111.76  3.000
 1FW  H21  C16  H20  106.37  3.000
 1FW  H21  C16  C15  109.08  3.000
 1FW  H20  C16  C15  109.59  3.000
 1FW  H21  C16  C11  111.03  3.000
 1FW  H20  C16  C11  109.09  3.000
 1FW  C15  C16  C11  111.54  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
 1FW  CONST_01  C3   C4   C5   C27    0.00   0.0  0
 1FW  CONST_02  C3   C2   C28  C27    0.00   0.0  0
 1FW  CONST_03  C4   C3   C2   C28    0.00   0.0  0
 1FW  CONST_04  C4   C5   C27  C28    0.00   0.0  0
 1FW  CONST_05  C2   C3   C4   C5     0.00   0.0  0
 1FW  CONST_06  C2   C28  C27  C5     0.00   0.0  0
 1FW  CONST_07  C22  C23  S24  C20    0.00   0.0  0
 1FW  CONST_08  C23  C22  N21  C20    0.00   0.0  0
 1FW  CONST_09  C23  S24  C20  N21    0.00   0.0  0
 1FW  CONST_10  S24  C23  C22  N21    0.00   0.0  0
 1FW  CONST_11  S24  C20  N21  C22    0.00   0.0  0
 1FW  CONST_12  N6   C7   N8   C25    0.00   0.0  0
 1FW  CONST_13  C7   N8   C25  C27    0.00   0.0  0
 1FW  CONST_14  N8   C7   N6   C5     0.00   0.0  0
 1FW  CONST_15  F1   C2   C28  C27  180.00   0.0  0
 1FW  CONST_16  F1   C2   C3   C4   180.00   0.0  0
 1FW  CONST_17  C23  S24  C20  N19  180.00   0.0  0
 1FW  CONST_18  C22  N21  C20  N19  180.00   0.0  0
 1FW  CONST_19  C7   N8   C25  O26  180.00   0.0  0
 1FW  CONST_20  C9   N8   C25  C27  180.00   0.0  0
 1FW  CONST_21  C9   N8   C7   N6   180.00   0.0  0
 1FW  CONST_22  H1   C28  C27  C25    0.00   0.0  0
 1FW  CONST_23  H2   C4   C5   C27  180.00   0.0  0
 1FW  CONST_24  H3   C3   C2   C28  180.00   0.0  0
 1FW  CONST_25  H8   C23  S24  C20  180.00   0.0  0
 1FW  CONST_26  H7   C22  N21  C20  180.00   0.0  0
 1FW  CONST_27  H4   C7   N8   C25  180.00   0.0  0
 1FW  CONST_28  S24  C20  N19  C17  180.00   0.0  0
 1FW  CONST_29  N21  C20  N19  C17    0.00   0.0  0
 1FW  CONST_30  C9   N8   C25  O26    0.00   0.0  0
 1FW  CONST_31  H6   N19  C20  N21  180.00   0.0  0
 1FW  CONST_32  C20  N19  C17  C9   180.00   0.0  0
 1FW  CONST_33  O18  C17  N19  C20    0.00   0.0  0
 1FW  Var_01    C14  C13  C12  C11  -55.76  30.0  1
 1FW  Var_02    C14  C15  C16  C11   55.52  30.0  1
 1FW  Var_03    C15  C14  C13  C12   54.75  30.0  1
 1FW  Var_04    C16  C15  C14  C13  -54.86  30.0  1

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
 1FW  chir_01  C9   C10  N8   C17  positiv
 1FW  chir_02  C11  C10  C16  C12  positiv

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
 1FW  plan-1  N19  0.020
 1FW  plan-1  C20  0.020
 1FW  plan-1  N21  0.020
 1FW  plan-1  C22  0.020
 1FW  plan-1  C23  0.020
 1FW  plan-1  S24  0.020
 1FW  plan-1  H7   0.020
 1FW  plan-1  H8   0.020
 1FW  plan-2  O26  0.020
 1FW  plan-2  C25  0.020
 1FW  plan-2  C27  0.020
 1FW  plan-2  C28  0.020
 1FW  plan-2  C5   0.020
 1FW  plan-2  N6   0.020
 1FW  plan-2  C4   0.020
 1FW  plan-2  C3   0.020
 1FW  plan-2  C2   0.020
 1FW  plan-2  F1   0.020
 1FW  plan-2  N8   0.020
 1FW  plan-2  C7   0.020
 1FW  plan-2  C9   0.020
 1FW  plan-2  H1   0.020
 1FW  plan-2  H2   0.020
 1FW  plan-2  H3   0.020
 1FW  plan-2  H4   0.020
 1FW  plan-3  C9   0.020
 1FW  plan-3  C17  0.020
 1FW  plan-3  N19  0.020
 1FW  plan-3  C20  0.020
 1FW  plan-3  O18  0.020
 1FW  plan-3  H6   0.020

