# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 15:15:56 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
#
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
 0N5  0N5  N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide  ligand  47  29  .  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_0N5
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
 0N5  C1   C  CH3   0  -0.438  -5.4417   3.4660  -0.0167
 0N5  O1   O  O2    0  -0.485  -6.2795   2.3252  -0.0573
 0N5  C2   C  CR6   0   0.336  -5.7128   1.1075  -0.0591
 0N5  C3   C  CR16  0  -0.469  -4.3699   0.8442  -0.0384
 0N5  C4   C  CR66  0  -0.018  -3.9036  -0.4889  -0.0385
 0N5  C5   C  CR66  0   0.234  -4.8303  -1.5484  -0.0432
 0N5  C6   C  CR16  0  -0.423  -6.2089  -1.2601  -0.0692
 0N5  C7   C  CR6   0   0.312  -6.6524   0.0347  -0.0796
 0N5  O2   O  OH1   0  -0.616  -7.9656   0.2908  -0.1023
 0N5  N1   N  N     0  -0.464  -4.4368  -2.8497  -0.0162
 0N5  C8   C  CR16  0   0.040  -3.1524  -3.0565   0.0199
 0N5  N2   N  N     0  -0.480  -2.1740  -2.1425   0.0165
 0N5  C9   C  CR6   0   0.529  -2.5221  -0.8726  -0.0244
 0N5  N3   N  NH1   0  -0.782  -1.5646   0.0836  -0.0597
 0N5  C10  C  CR6   0   0.363  -0.1723  -0.0305  -0.0215
 0N5  C11  C  CR16  0  -0.353   0.5609   1.0653  -0.4759
 0N5  C12  C  CR16  0  -0.302   1.9441   1.0887  -0.4446
 0N5  C13  C  CR6   0   0.367   2.6458  -0.0113   0.0491
 0N5  C14  C  CR16  0  -0.349   1.9130  -1.1068   0.5054
 0N5  C15  C  CR16  0  -0.285   0.5300  -1.1274   0.4780
 0N5  N4   N  NH1   0  -0.757   4.0402  -0.1077   0.1182
 0N5  C16  C  C     0   0.525   4.9760   0.8188  -0.2009
 0N5  O3   O  O     0  -0.464   4.7134   1.9523  -0.5684
 0N5  C17  C  CR6   0  -0.040   6.3926   0.3651  -0.0559
 0N5  C18  C  CR16  0  -0.297   6.7816  -0.9645  -0.2123
 0N5  C19  C  CR16  0  -0.239   8.1176  -1.3211  -0.0959
 0N5  C20  C  CR16  0  -0.249   9.0751  -0.3557   0.1822
 0N5  C21  C  CR16  0  -0.242   8.6942   0.9720   0.3324
 0N5  C22  C  CR16  0  -0.264   7.3624   1.3324   0.2035
 0N5  H1   H  HCH3  0   0.237  -4.8315   3.4818   0.8892
 0N5  H2   H  HCH3  0   0.237  -4.7890   3.5150  -0.8913
 0N5  H3   H  HCH3  0   0.270  -6.0979   4.3316  -0.0164
 0N5  H4   H  HCR6  0   0.285  -3.6767   1.6732  -0.0112
 0N5  H5   H  HCR6  0   0.273  -6.9172  -2.0787  -0.0765
 0N5  H6   H  HOH1  0   0.479  -8.1245   1.2437  -0.1019
 0N5  H7   H  HCR6  0   0.247  -2.8210  -4.0896   0.0510
 0N5  H8   H  HNH1  0   0.427  -1.8820   1.0213  -0.2410
 0N5  H9   H  HCR6  0   0.272   0.0407   1.9315  -0.8679
 0N5  H10  H  HCR6  0   0.284   2.4550   1.9631  -0.8098
 0N5  H11  H  HCR6  0   0.272   2.4325  -1.9724   0.8994
 0N5  H12  H  HCR6  0   0.281   0.0110  -1.9971   0.8448
 0N5  H13  H  HNH1  0   0.423   4.3763  -0.9721   0.5139
 0N5  H14  H  HCR6  0   0.264   6.0596  -1.7348  -0.4544
 0N5  H15  H  HCR6  0   0.266   8.4084  -2.3544  -0.2306
 0N5  H16  H  HCR6  0   0.266  10.1164  -0.6349   0.2763
 0N5  H17  H  HCR6  0   0.265   9.4371   1.7290   0.5470
 0N5  H18  H  HCR6  0   0.262   7.0734   2.3691   0.3146

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
 0N5  C1   O1   single    1.416  0.020  1.416
 0N5  O1   C2   single    1.343  0.020  1.343
 0N5  O2   C7   single    1.338  0.020  1.338
 0N5  C2   C7   aromatic  1.426  0.020  1.426
 0N5  C2   C3   aromatic  1.369  0.020  1.369
 0N5  C7   C6   aromatic  1.369  0.020  1.369
 0N5  C3   C4   aromatic  1.412  0.020  1.412
 0N5  C6   C5   aromatic  1.409  0.020  1.409
 0N5  C4   C5   aromatic  1.408  0.020  1.408
 0N5  C4   C9   aromatic  1.434  0.020  1.434
 0N5  N3   C9   single    1.354  0.020  1.354
 0N5  N3   C10  single    1.397  0.020  1.397
 0N5  C5   N1   aromatic  1.360  0.020  1.360
 0N5  C9   N2   aromatic  1.317  0.020  1.317
 0N5  C15  C10  aromatic  1.395  0.020  1.395
 0N5  C15  C14  aromatic  1.383  0.020  1.383
 0N5  C10  C11  aromatic  1.395  0.020  1.395
 0N5  C14  C13  aromatic  1.395  0.020  1.395
 0N5  N1   C8   aromatic  1.301  0.020  1.301
 0N5  N2   C8   aromatic  1.339  0.020  1.339
 0N5  C11  C12  aromatic  1.384  0.020  1.384
 0N5  C13  C12  aromatic  1.395  0.020  1.395
 0N5  C13  N4   single    1.399  0.020  1.399
 0N5  N4   C16  single    1.355  0.020  1.355
 0N5  C16  O3   double    1.220  0.020  1.220
 0N5  C16  C17  single    1.495  0.020  1.495
 0N5  C18  C17  aromatic  1.394  0.020  1.394
 0N5  C18  C19  aromatic  1.388  0.020  1.388
 0N5  C17  C22  aromatic  1.394  0.020  1.394
 0N5  C19  C20  aromatic  1.388  0.020  1.388
 0N5  C22  C21  aromatic  1.386  0.020  1.386
 0N5  C20  C21  aromatic  1.389  0.020  1.389
 0N5  C1   H1   single    0.970  0.020  1.090
 0N5  C1   H2   single    0.970  0.020  1.090
 0N5  C1   H3   single    0.970  0.020  1.090
 0N5  C3   H4   single    0.930  0.020  1.080
 0N5  C6   H5   single    0.930  0.020  1.080
 0N5  O2   H6   single    0.850  0.020  0.980
 0N5  C8   H7   single    0.930  0.020  1.080
 0N5  N3   H8   single    0.860  0.020  1.020
 0N5  C11  H9   single    0.930  0.020  1.080
 0N5  C12  H10  single    0.930  0.020  1.080
 0N5  C14  H11  single    0.930  0.020  1.080
 0N5  C15  H12  single    0.930  0.020  1.080
 0N5  N4   H13  single    0.860  0.020  1.020
 0N5  C18  H14  single    0.930  0.020  1.080
 0N5  C19  H15  single    0.930  0.020  1.080
 0N5  C20  H16  single    0.930  0.020  1.080
 0N5  C21  H17  single    0.930  0.020  1.080
 0N5  C22  H18  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
 0N5  H3   C1   H2   108.99  3.000
 0N5  H3   C1   H1   109.00  3.000
 0N5  H2   C1   H1   109.24  3.000
 0N5  H3   C1   O1   106.54  3.000
 0N5  H2   C1   O1   111.52  3.000
 0N5  H1   C1   O1   111.47  3.000
 0N5  C2   O1   C1   118.74  3.000
 0N5  C7   C2   C3   120.13  3.000
 0N5  C3   C2   O1   126.05  3.000
 0N5  C7   C2   O1   113.83  3.000
 0N5  H4   C3   C4   120.80  3.000
 0N5  H4   C3   C2   118.82  3.000
 0N5  C4   C3   C2   120.37  3.000
 0N5  C9   C4   C5   115.65  3.000
 0N5  C9   C4   C3   124.81  3.000
 0N5  C5   C4   C3   119.54  3.000
 0N5  N1   C5   C6   118.65  3.000
 0N5  N1   C5   C4   121.99  3.000
 0N5  C6   C5   C4   119.36  3.000
 0N5  H5   C6   C7   120.22  3.000
 0N5  H5   C6   C5   119.06  3.000
 0N5  C7   C6   C5   120.72  3.000
 0N5  O2   C7   C6   119.95  3.000
 0N5  C6   C7   C2   119.87  3.000
 0N5  O2   C7   C2   120.19  3.000
 0N5  H6   O2   C7   110.50  3.000
 0N5  C8   N1   C5   115.99  3.000
 0N5  H7   C8   N2   115.26  3.000
 0N5  H7   C8   N1   116.96  3.000
 0N5  N2   C8   N1   127.78  3.000
 0N5  C9   N2   C8   117.71  3.000
 0N5  N3   C9   N2   119.66  3.000
 0N5  N2   C9   C4   120.86  3.000
 0N5  N3   C9   C4   119.48  3.000
 0N5  H8   N3   C10  113.28  3.000
 0N5  H8   N3   C9   116.09  3.000
 0N5  C10  N3   C9   130.27  3.000
 0N5  C15  C10  C11  118.03  3.000
 0N5  C11  C10  N3   116.79  3.000
 0N5  C15  C10  N3   125.14  3.000
 0N5  H9   C11  C12  118.32  3.000
 0N5  H9   C11  C10  119.57  3.000
 0N5  C12  C11  C10  122.10  3.000
 0N5  H10  C12  C13  121.45  3.000
 0N5  H10  C12  C11  118.72  3.000
 0N5  C13  C12  C11  119.84  3.000
 0N5  N4   C13  C14  116.96  3.000
 0N5  N4   C13  C12  124.96  3.000
 0N5  C14  C13  C12  118.08  3.000
 0N5  H11  C14  C15  118.33  3.000
 0N5  H11  C14  C13  119.63  3.000
 0N5  C15  C14  C13  122.04  3.000
 0N5  H12  C15  C14  119.14  3.000
 0N5  H12  C15  C10  120.95  3.000
 0N5  C14  C15  C10  119.91  3.000
 0N5  H13  N4   C16  116.64  3.000
 0N5  H13  N4   C13  114.24  3.000
 0N5  C16  N4   C13  129.01  3.000
 0N5  C17  C16  O3   121.01  3.000
 0N5  C17  C16  N4   115.10  3.000
 0N5  O3   C16  N4   123.88  3.000
 0N5  C22  C17  C18  119.24  3.000
 0N5  C22  C17  C16  117.83  3.000
 0N5  C18  C17  C16  122.90  3.000
 0N5  H14  C18  C19  118.53  3.000
 0N5  H14  C18  C17  121.16  3.000
 0N5  C19  C18  C17  120.28  3.000
 0N5  H15  C19  C20  120.26  3.000
 0N5  H15  C19  C18  119.59  3.000
 0N5  C20  C19  C18  120.15  3.000
 0N5  H16  C20  C21  120.06  3.000
 0N5  H16  C20  C19  120.12  3.000
 0N5  C21  C20  C19  119.82  3.000
 0N5  H17  C21  C22  119.76  3.000
 0N5  H17  C21  C20  120.11  3.000
 0N5  C22  C21  C20  120.13  3.000
 0N5  H18  C22  C21  119.76  3.000
 0N5  H18  C22  C17  119.87  3.000
 0N5  C21  C22  C17  120.36  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
 0N5  CONST_01  C5   C6   C7   C2     0.00   0.0  0
 0N5  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 0N5  CONST_03  C9   C4   C3   C2   180.00   0.0  0
 0N5  CONST_04  C6   C7   C2   C3     0.00   0.0  0
 0N5  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 0N5  CONST_06  N1   C5   C4   C3   180.00   0.0  0
 0N5  CONST_07  N2   C9   C4   C3   180.00   0.0  0
 0N5  CONST_08  C7   C2   C3   C4     0.00   0.0  0
 0N5  CONST_09  C7   C6   C5   C4     0.00   0.0  0
 0N5  CONST_10  C8   N1   C5   C4     0.00   0.0  0
 0N5  CONST_11  C8   N2   C9   C4     0.00   0.0  0
 0N5  CONST_12  N2   C9   C4   C5     0.00   0.0  0
 0N5  CONST_13  N2   C8   N1   C5     0.00   0.0  0
 0N5  CONST_14  C9   C4   C5   C6   180.00   0.0  0
 0N5  CONST_15  C8   N1   C5   C6   180.00   0.0  0
 0N5  CONST_16  N1   C5   C6   C7   180.00   0.0  0
 0N5  CONST_17  C9   C4   C5   N1     0.00   0.0  0
 0N5  CONST_18  C9   N2   C8   N1     0.00   0.0  0
 0N5  CONST_19  C13  C14  C15  C10    0.00   0.0  0
 0N5  CONST_20  C13  C12  C11  C10    0.00   0.0  0
 0N5  CONST_21  C14  C15  C10  C11    0.00   0.0  0
 0N5  CONST_22  C14  C13  C12  C11    0.00   0.0  0
 0N5  CONST_23  C15  C10  C11  C12    0.00   0.0  0
 0N5  CONST_24  C15  C14  C13  C12    0.00   0.0  0
 0N5  CONST_25  C20  C19  C18  C17    0.00   0.0  0
 0N5  CONST_26  C20  C21  C22  C17    0.00   0.0  0
 0N5  CONST_27  C21  C22  C17  C18    0.00   0.0  0
 0N5  CONST_28  C21  C20  C19  C18    0.00   0.0  0
 0N5  CONST_29  C22  C17  C18  C19    0.00   0.0  0
 0N5  CONST_30  C22  C21  C20  C19    0.00   0.0  0
 0N5  CONST_31  C6   C7   C2   O1   180.00   0.0  0
 0N5  CONST_32  C4   C3   C2   O1   180.00   0.0  0
 0N5  CONST_33  O2   C7   C2   C3   180.00   0.0  0
 0N5  CONST_34  N3   C9   C4   C3     0.00   0.0  0
 0N5  CONST_35  O2   C7   C6   C5   180.00   0.0  0
 0N5  CONST_36  N3   C9   C4   C5   180.00   0.0  0
 0N5  CONST_37  N3   C9   N2   C8   180.00   0.0  0
 0N5  CONST_38  C14  C15  C10  N3   180.00   0.0  0
 0N5  CONST_39  C12  C11  C10  N3   180.00   0.0  0
 0N5  CONST_40  N4   C13  C12  C11  180.00   0.0  0
 0N5  CONST_41  N4   C13  C14  C15  180.00   0.0  0
 0N5  CONST_42  C19  C18  C17  C16  180.00   0.0  0
 0N5  CONST_43  C21  C22  C17  C16  180.00   0.0  0
 0N5  CONST_44  H5   C6   C7   C2   180.00   0.0  0
 0N5  CONST_45  H4   C3   C4   C5   180.00   0.0  0
 0N5  CONST_46  H7   C8   N1   C5   180.00   0.0  0
 0N5  CONST_47  H11  C14  C15  C10  180.00   0.0  0
 0N5  CONST_48  H10  C12  C11  C10  180.00   0.0  0
 0N5  CONST_49  H12  C15  C10  C11  180.00   0.0  0
 0N5  CONST_50  H9   C11  C12  C13  180.00   0.0  0
 0N5  CONST_51  H15  C19  C18  C17  180.00   0.0  0
 0N5  CONST_52  H17  C21  C22  C17  180.00   0.0  0
 0N5  CONST_53  H18  C22  C17  C18  180.00   0.0  0
 0N5  CONST_54  H16  C20  C19  C18  180.00   0.0  0
 0N5  CONST_55  H14  C18  C19  C20  180.00   0.0  0
 0N5  CONST_56  C17  C16  N4   C13  180.00   0.0  0
 0N5  CONST_57  C16  N4   C13  C12    0.00   0.0  0
 0N5  CONST_58  C16  N4   C13  C14  180.00   0.0  0
 0N5  CONST_59  H13  N4   C13  C12  180.00   0.0  0
 0N5  CONST_60  O3   C16  N4   C13    0.00   0.0  0
 0N5  Var_01    C10  N3   C9   C4   178.17  30.0  1
 0N5  Var_02    C15  C10  N3   C9   -21.47  30.0  2
 0N5  Var_03    C7   C2   O1   C1   179.04  30.0  2
 0N5  Var_04    C18  C17  C16  N4    29.25  30.0  2
 0N5  Var_05    H1   C1   O1   C2   -60.86  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
 0N5  plan-1  N3   0.020
 0N5  plan-1  C10  0.020
 0N5  plan-1  C11  0.020
 0N5  plan-1  C12  0.020
 0N5  plan-1  C13  0.020
 0N5  plan-1  C14  0.020
 0N5  plan-1  C15  0.020
 0N5  plan-1  N4   0.020
 0N5  plan-1  H9   0.020
 0N5  plan-1  H10  0.020
 0N5  plan-1  H11  0.020
 0N5  plan-1  H12  0.020
 0N5  plan-2  C16  0.020
 0N5  plan-2  C17  0.020
 0N5  plan-2  C18  0.020
 0N5  plan-2  C19  0.020
 0N5  plan-2  C20  0.020
 0N5  plan-2  C21  0.020
 0N5  plan-2  C22  0.020
 0N5  plan-2  H14  0.020
 0N5  plan-2  H15  0.020
 0N5  plan-2  H16  0.020
 0N5  plan-2  H17  0.020
 0N5  plan-2  H18  0.020
 0N5  plan-3  O1   0.020
 0N5  plan-3  C2   0.020
 0N5  plan-3  C3   0.020
 0N5  plan-3  C4   0.020
 0N5  plan-3  C5   0.020
 0N5  plan-3  C6   0.020
 0N5  plan-3  C7   0.020
 0N5  plan-3  O2   0.020
 0N5  plan-3  N1   0.020
 0N5  plan-3  C8   0.020
 0N5  plan-3  N2   0.020
 0N5  plan-3  C9   0.020
 0N5  plan-3  N3   0.020
 0N5  plan-3  H4   0.020
 0N5  plan-3  H5   0.020
 0N5  plan-3  H7   0.020
 0N5  plan-4  C13  0.020
 0N5  plan-4  N4   0.020
 0N5  plan-4  C16  0.020
 0N5  plan-4  O3   0.020
 0N5  plan-4  C17  0.020
 0N5  plan-4  H13  0.020

