# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 23:39:10 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O
#
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
 XZ1  XZ1  4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol  ligand  33  22  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XZ1
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
 XZ1  F1   F   F     0  -0.298  -6.0578  -1.2945   0.2414
 XZ1  C13  C   CR6   0   0.586  -4.7309  -1.1401   0.2036
 XZ1  C14  C   CR16  0  -0.400  -3.9061  -2.2432   0.1103
 XZ1  C15  C   CR16  0  -0.351  -2.5368  -2.0668   0.0745
 XZ1  C12  C   CR6   0  -0.212  -4.1862   0.1278   0.2602
 XZ1  CL1  CL  CL    0  -0.091  -5.2369   1.4898   0.3759
 XZ1  C11  C   CR16  0  -0.266  -2.8129   0.3185   0.2260
 XZ1  C10  C   CR6   0   0.372  -1.9692  -0.7887   0.1323
 XZ1  N1   N   NH1   0  -0.790  -0.5783  -0.7308   0.0863
 XZ1  C8   C   CR6   0   0.546   0.2719   0.3240   0.1367
 XZ1  N2   N   N     0  -0.490  -0.2054   1.5435   0.2581
 XZ1  C7   C   CR16  0   0.049   0.6710   2.5565   0.3052
 XZ1  C4   C   CR66  0  -0.026   1.6844   0.0884   0.0569
 XZ1  C5   C   CR16  0  -0.426   2.2895  -1.1795  -0.0746
 XZ1  C6   C   CR6   0   0.317   3.6498  -1.3002  -0.1415
 XZ1  O1   O   OH1   0  -0.621   4.2073  -2.5150  -0.2651
 XZ1  C3   C   CR66  0   0.238   2.4931   1.2384   0.1183
 XZ1  N3   N   N     0  -0.460   1.9676   2.4859   0.2445
 XZ1  C2   C   CR16  0  -0.458   3.8950   1.1049   0.0474
 XZ1  C1   C   CR6   0   0.327   4.4674  -0.1333  -0.0801
 XZ1  O2   O   O2    0  -0.478   5.7788  -0.3857  -0.1573
 XZ1  C9   C   CH3   0  -0.437   6.6880   0.7010  -0.1039
 XZ1  H1   H   HCR6  0   0.295  -4.3317  -3.2369   0.0661
 XZ1  H2   H   HCR6  0   0.288  -1.8992  -2.9390   0.0007
 XZ1  H3   H   HCR6  0   0.318  -2.4105   1.3167   0.2723
 XZ1  H4   H   HNH1  0   0.435  -0.1485  -1.6366  -0.0009
 XZ1  H5   H   HCR6  0   0.250   0.2333   3.5444   0.4059
 XZ1  H6   H   HCR6  0   0.265   1.7079  -2.0918  -0.1266
 XZ1  H7   H   HOH1  0   0.478   5.1699  -2.4443  -0.2832
 XZ1  H8   H   HCR6  0   0.291   4.4932   2.0048   0.0956
 XZ1  H9   H   HCH3  0   0.271   7.6826   0.2741  -0.1939
 XZ1  H10  H   HCH3  0   0.240   6.5212   1.4005  -0.9255
 XZ1  H11  H   HCH3  0   0.240   6.6128   1.2371   0.8445

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
 XZ1  C9   O2   single    1.418  0.020  1.418
 XZ1  O2   C1   single    1.338  0.020  1.338
 XZ1  O1   C6   single    1.342  0.020  1.342
 XZ1  C1   C6   aromatic  1.426  0.020  1.426
 XZ1  C1   C2   aromatic  1.370  0.020  1.370
 XZ1  C6   C5   aromatic  1.367  0.020  1.367
 XZ1  C2   C3   aromatic  1.410  0.020  1.410
 XZ1  C5   C4   aromatic  1.411  0.020  1.411
 XZ1  C3   C4   aromatic  1.407  0.020  1.407
 XZ1  C3   N3   aromatic  1.359  0.020  1.359
 XZ1  C4   C8   aromatic  1.434  0.020  1.434
 XZ1  N3   C7   aromatic  1.300  0.020  1.300
 XZ1  C8   N1   single    1.356  0.020  1.356
 XZ1  C8   N2   aromatic  1.315  0.020  1.315
 XZ1  N1   C10  single    1.393  0.020  1.393
 XZ1  C7   N2   aromatic  1.340  0.020  1.340
 XZ1  C10  C11  aromatic  1.395  0.020  1.395
 XZ1  C10  C15  aromatic  1.400  0.020  1.400
 XZ1  C11  C12  aromatic  1.387  0.020  1.387
 XZ1  C15  C14  aromatic  1.381  0.020  1.381
 XZ1  C12  CL1  single    1.724  0.020  1.724
 XZ1  C12  C13  aromatic  1.381  0.020  1.381
 XZ1  C14  C13  aromatic  1.380  0.020  1.380
 XZ1  C13  F1   single    1.336  0.020  1.336
 XZ1  C14  H1   single    0.930  0.020  1.080
 XZ1  C15  H2   single    0.930  0.020  1.080
 XZ1  C11  H3   single    0.930  0.020  1.080
 XZ1  N1   H4   single    0.860  0.020  1.020
 XZ1  C7   H5   single    0.930  0.020  1.080
 XZ1  C5   H6   single    0.930  0.020  1.080
 XZ1  O1   H7   single    0.850  0.020  0.980
 XZ1  C2   H8   single    0.930  0.020  1.080
 XZ1  C9   H9   single    0.970  0.020  1.090
 XZ1  C9   H10  single    0.970  0.020  1.090
 XZ1  C9   H11  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
 XZ1  C12  C13  C14  120.04  3.000
 XZ1  C14  C13  F1   120.19  3.000
 XZ1  C12  C13  F1   119.76  3.000
 XZ1  H1   C14  C15  120.41  3.000
 XZ1  H1   C14  C13  120.11  3.000
 XZ1  C15  C14  C13  119.48  3.000
 XZ1  H2   C15  C10  119.97  3.000
 XZ1  H2   C15  C14  118.86  3.000
 XZ1  C10  C15  C14  121.17  3.000
 XZ1  C11  C12  CL1  119.77  3.000
 XZ1  CL1  C12  C13  119.19  3.000
 XZ1  C11  C12  C13  121.05  3.000
 XZ1  H3   C11  C10  120.82  3.000
 XZ1  H3   C11  C12  119.75  3.000
 XZ1  C10  C11  C12  119.43  3.000
 XZ1  N1   C10  C11  124.97  3.000
 XZ1  C11  C10  C15  118.83  3.000
 XZ1  N1   C10  C15  116.20  3.000
 XZ1  H4   N1   C8   115.82  3.000
 XZ1  H4   N1   C10  113.08  3.000
 XZ1  C8   N1   C10  131.10  3.000
 XZ1  C4   C8   N2   120.99  3.000
 XZ1  N2   C8   N1   119.82  3.000
 XZ1  C4   C8   N1   119.19  3.000
 XZ1  C7   N2   C8   117.82  3.000
 XZ1  H5   C7   N3   117.14  3.000
 XZ1  H5   C7   N2   115.31  3.000
 XZ1  N3   C7   N2   127.55  3.000
 XZ1  C3   C4   C5   119.47  3.000
 XZ1  C3   C4   C8   115.42  3.000
 XZ1  C5   C4   C8   125.11  3.000
 XZ1  H6   C5   C6   117.22  3.000
 XZ1  H6   C5   C4   122.08  3.000
 XZ1  C6   C5   C4   120.69  3.000
 XZ1  C1   C6   O1   120.42  3.000
 XZ1  C1   C6   C5   119.74  3.000
 XZ1  O1   C6   C5   119.84  3.000
 XZ1  H7   O1   C6   110.46  3.000
 XZ1  C2   C3   N3   118.42  3.000
 XZ1  N3   C3   C4   122.13  3.000
 XZ1  C2   C3   C4   119.46  3.000
 XZ1  C3   N3   C7   116.09  3.000
 XZ1  H8   C2   C1   121.67  3.000
 XZ1  H8   C2   C3   117.95  3.000
 XZ1  C1   C2   C3   120.38  3.000
 XZ1  O2   C1   C2   125.84  3.000
 XZ1  C2   C1   C6   120.26  3.000
 XZ1  O2   C1   C6   113.90  3.000
 XZ1  C9   O2   C1   118.80  3.000
 XZ1  H11  C9   H10  109.17  3.000
 XZ1  H11  C9   H9   109.14  3.000
 XZ1  H10  C9   H9   109.23  3.000
 XZ1  H11  C9   O2   111.40  3.000
 XZ1  H10  C9   O2   111.39  3.000
 XZ1  H9   C9   O2   106.43  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
 XZ1  CONST_01  C10  C11  C12  C13     0.00   0.0  0
 XZ1  CONST_02  C10  C15  C14  C13     0.00   0.0  0
 XZ1  CONST_03  C11  C10  C15  C14     0.00   0.0  0
 XZ1  CONST_04  C11  C12  C13  C14     0.00   0.0  0
 XZ1  CONST_05  C12  C11  C10  C15     0.00   0.0  0
 XZ1  CONST_06  C12  C13  C14  C15     0.00   0.0  0
 XZ1  CONST_07  C6   C5   C4   C8    180.00   0.0  0
 XZ1  CONST_08  C2   C3   C4   C8    180.00   0.0  0
 XZ1  CONST_09  N3   C3   C4   C8      0.00   0.0  0
 XZ1  CONST_10  N3   C7   N2   C8      0.00   0.0  0
 XZ1  CONST_11  C5   C4   C8   N2    180.00   0.0  0
 XZ1  CONST_12  C3   C4   C8   N2      0.00   0.0  0
 XZ1  CONST_13  C3   N3   C7   N2      0.00   0.0  0
 XZ1  CONST_14  C2   C3   N3   C7    180.00   0.0  0
 XZ1  CONST_15  C4   C3   N3   C7      0.00   0.0  0
 XZ1  CONST_16  C4   C8   N2   C7      0.00   0.0  0
 XZ1  CONST_17  C1   C6   C5   C4      0.00   0.0  0
 XZ1  CONST_18  C1   C2   C3   C4      0.00   0.0  0
 XZ1  CONST_19  C2   C1   C6   C5      0.00   0.0  0
 XZ1  CONST_20  C2   C3   C4   C5      0.00   0.0  0
 XZ1  CONST_21  N3   C3   C4   C5    180.00   0.0  0
 XZ1  CONST_22  C3   C2   C1   C6      0.00   0.0  0
 XZ1  CONST_23  C3   C4   C5   C6      0.00   0.0  0
 XZ1  CONST_24  C1   C2   C3   N3    180.00   0.0  0
 XZ1  CONST_25  C11  C12  C13  F1    180.00   0.0  0
 XZ1  CONST_26  C15  C14  C13  F1    180.00   0.0  0
 XZ1  CONST_27  N1   C10  C15  C14   180.00   0.0  0
 XZ1  CONST_28  CL1  C12  C13  C14   180.00   0.0  0
 XZ1  CONST_29  N1   C10  C11  C12   180.00   0.0  0
 XZ1  CONST_30  C10  C11  C12  CL1   180.00   0.0  0
 XZ1  CONST_31  C5   C4   C8   N1      0.00   0.0  0
 XZ1  CONST_32  C3   C4   C8   N1    180.00   0.0  0
 XZ1  CONST_33  C7   N2   C8   N1    180.00   0.0  0
 XZ1  CONST_34  O1   C6   C5   C4    180.00   0.0  0
 XZ1  CONST_35  O2   C1   C6   C5    180.00   0.0  0
 XZ1  CONST_36  C2   C1   C6   O1    180.00   0.0  0
 XZ1  CONST_37  O2   C1   C2   C3    180.00   0.0  0
 XZ1  CONST_38  H3   C11  C12  C13   180.00   0.0  0
 XZ1  CONST_39  H2   C15  C14  C13   180.00   0.0  0
 XZ1  CONST_40  H1   C14  C13  C12   180.00   0.0  0
 XZ1  CONST_41  H6   C5   C4   C8      0.00   0.0  0
 XZ1  CONST_42  H5   C7   N2   C8    180.00   0.0  0
 XZ1  CONST_43  H8   C2   C3   C4    180.00   0.0  0
 XZ1  Var_01    C8   N1   C10  C15  -179.09  30.0  2
 XZ1  Var_02    C4   C8   N1   C10  -179.52  30.0  1
 XZ1  Var_03    H9   C9   O2   C1   -179.38  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
 XZ1  plan-1  F1   0.020
 XZ1  plan-1  C13  0.020
 XZ1  plan-1  C14  0.020
 XZ1  plan-1  C15  0.020
 XZ1  plan-1  C12  0.020
 XZ1  plan-1  CL1  0.020
 XZ1  plan-1  C11  0.020
 XZ1  plan-1  C10  0.020
 XZ1  plan-1  N1   0.020
 XZ1  plan-1  H1   0.020
 XZ1  plan-1  H2   0.020
 XZ1  plan-1  H3   0.020
 XZ1  plan-2  N1   0.020
 XZ1  plan-2  C8   0.020
 XZ1  plan-2  N2   0.020
 XZ1  plan-2  C7   0.020
 XZ1  plan-2  C4   0.020
 XZ1  plan-2  C5   0.020
 XZ1  plan-2  C6   0.020
 XZ1  plan-2  O1   0.020
 XZ1  plan-2  C3   0.020
 XZ1  plan-2  N3   0.020
 XZ1  plan-2  C2   0.020
 XZ1  plan-2  C1   0.020
 XZ1  plan-2  O2   0.020
 XZ1  plan-2  H5   0.020
 XZ1  plan-2  H6   0.020
 XZ1  plan-2  H8   0.020

