# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:12:24 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: ~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc2c(Nc3ccccc3)ncnc2c1
#
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
 6P8  6P8  ~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide  ligand  35  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6P8
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
 6P8  C1   C  CR16  0  -0.245  -5.5986   0.4036  -0.2169
 6P8  C2   C  CR16  0  -0.306  -4.2212   0.5867  -0.2211
 6P8  C3   C  CR6   0   0.372  -3.3803  -0.5078  -0.0100
 6P8  C7   C  CR66  0  -0.047   0.2944   0.3085  -0.0218
 6P8  C8   C  CR16  0  -0.297   0.8919  -0.9575   0.0988
 6P8  C9   C  CR16  0  -0.309   2.2525  -1.1112   0.1534
 6P8  C10  C  CR6   0   0.405   3.0917   0.0244   0.0884
 6P8  C11  C  CR16  0  -0.433   2.5221   1.2768  -0.0345
 6P8  C12  C  CR66  0   0.268   1.1319   1.4410  -0.0932
 6P8  C13  C  CR16  0   0.053  -0.6675   2.7906  -0.2713
 6P8  C14  C  C     0   0.520   5.3049  -1.1212   0.1953
 6P8  C15  C  CH3   0  -0.784   6.7709  -0.7761   0.2334
 6P8  C16  C  CR16  0  -0.273  -6.1627  -0.8455  -0.0080
 6P8  O1   O  O     0  -0.464   4.9127  -2.2728   0.1907
 6P8  N3   N  NH1   0  -0.744   4.4798  -0.0369   0.1503
 6P8  N1   N  N     0  -0.466   0.6280   2.7005  -0.2201
 6P8  N2   N  N     0  -0.487  -1.5693   1.7997  -0.2076
 6P8  C6   C  CR6   0   0.552  -1.1193   0.5698  -0.0789
 6P8  N4   N  NH1   0  -0.779  -1.9834  -0.4642   0.0051
 6P8  C4   C  CR16  0  -0.367  -3.9511  -1.7685   0.1993
 6P8  C5   C  CR16  0  -0.242  -5.3242  -1.9339   0.1997
 6P8  H1   H  HCR6  0   0.258  -6.2368   1.2623  -0.3822
 6P8  H2   H  HCR6  0   0.287  -3.8098   1.5682  -0.3852
 6P8  H3   H  HCR6  0   0.262   0.2955  -1.8597   0.1516
 6P8  H4   H  HCR6  0   0.294   2.6675  -2.0997   0.2486
 6P8  H5   H  HCR6  0   0.275   3.1425   2.1636  -0.0883
 6P8  H6   H  HCR6  0   0.252  -1.0861   3.7866  -0.3763
 6P8  H7   H  HCH3  0   0.257   6.9701   0.2783   0.4122
 6P8  H8   H  HCH3  0   0.273   7.2575  -1.3598   1.0133
 6P8  H9   H  HCH3  0   0.278   7.2280  -1.0551  -0.7170
 6P8  H10  H  HCR6  0   0.255  -7.2370  -0.9707  -0.0070
 6P8  H11  H  HNH1  0   0.422   4.9380   0.8613   0.1405
 6P8  H12  H  HNH1  0   0.430  -1.5646  -1.3705   0.1334
 6P8  H13  H  HCR6  0   0.271  -3.3108  -2.6275   0.3651
 6P8  H14  H  HCR6  0   0.260  -5.7379  -2.9200   0.3660

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
 6P8  C15  C14  single    1.507  0.020  1.507
 6P8  O1   C14  double    1.217  0.020  1.217
 6P8  C14  N3   single    1.363  0.020  1.363
 6P8  N3   C10  single    1.391  0.020  1.391
 6P8  C9   C10  aromatic  1.414  0.020  1.414
 6P8  C9   C8   aromatic  1.370  0.020  1.370
 6P8  C10  C11  aromatic  1.381  0.020  1.381
 6P8  C8   C7   aromatic  1.405  0.020  1.405
 6P8  C11  C12  aromatic  1.401  0.020  1.401
 6P8  C7   C12  aromatic  1.410  0.020  1.410
 6P8  C7   C6   aromatic  1.439  0.020  1.439
 6P8  C12  N1   aromatic  1.362  0.020  1.362
 6P8  N4   C6   single    1.350  0.020  1.350
 6P8  N4   C3   single    1.398  0.020  1.398
 6P8  C6   N2   aromatic  1.316  0.020  1.316
 6P8  C4   C3   aromatic  1.400  0.020  1.400
 6P8  C4   C5   aromatic  1.383  0.020  1.383
 6P8  N1   C13  aromatic  1.300  0.020  1.300
 6P8  C3   C2   aromatic  1.396  0.020  1.396
 6P8  N2   C13  aromatic  1.341  0.020  1.341
 6P8  C5   C16  aromatic  1.390  0.020  1.390
 6P8  C2   C1   aromatic  1.390  0.020  1.390
 6P8  C16  C1   aromatic  1.386  0.020  1.386
 6P8  C1   H1   single    0.930  0.020  1.080
 6P8  C2   H2   single    0.930  0.020  1.080
 6P8  C8   H3   single    0.930  0.020  1.080
 6P8  C9   H4   single    0.930  0.020  1.080
 6P8  C11  H5   single    0.930  0.020  1.080
 6P8  C13  H6   single    0.930  0.020  1.080
 6P8  C15  H7   single    0.970  0.020  1.090
 6P8  C15  H8   single    0.970  0.020  1.090
 6P8  C15  H9   single    0.970  0.020  1.090
 6P8  C16  H10  single    0.930  0.020  1.080
 6P8  N3   H11  single    0.860  0.020  1.020
 6P8  N4   H12  single    0.860  0.020  1.020
 6P8  C4   H13  single    0.930  0.020  1.080
 6P8  C5   H14  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
 6P8  H1   C1   C16  119.86  3.000
 6P8  H1   C1   C2   118.65  3.000
 6P8  C16  C1   C2   121.50  3.000
 6P8  H2   C2   C3   120.49  3.000
 6P8  H2   C2   C1   119.95  3.000
 6P8  C3   C2   C1   119.55  3.000
 6P8  C4   C3   N4   115.73  3.000
 6P8  C4   C3   C2   118.88  3.000
 6P8  N4   C3   C2   125.38  3.000
 6P8  C6   C7   C12  115.82  3.000
 6P8  C6   C7   C8   125.79  3.000
 6P8  C12  C7   C8   118.39  3.000
 6P8  H3   C8   C9   116.84  3.000
 6P8  H3   C8   C7   121.38  3.000
 6P8  C9   C8   C7   121.78  3.000
 6P8  H4   C9   C10  120.86  3.000
 6P8  H4   C9   C8   119.30  3.000
 6P8  C10  C9   C8   119.84  3.000
 6P8  N3   C10  C11  117.10  3.000
 6P8  C11  C10  C9   119.19  3.000
 6P8  N3   C10  C9   123.71  3.000
 6P8  H5   C11  C12  118.04  3.000
 6P8  H5   C11  C10  120.68  3.000
 6P8  C12  C11  C10  121.27  3.000
 6P8  N1   C12  C11  118.63  3.000
 6P8  N1   C12  C7   121.83  3.000
 6P8  C11  C12  C7   119.53  3.000
 6P8  H6   C13  N2   115.04  3.000
 6P8  H6   C13  N1   116.86  3.000
 6P8  N2   C13  N1   128.10  3.000
 6P8  N3   C14  O1   123.89  3.000
 6P8  N3   C14  C15  114.05  3.000
 6P8  O1   C14  C15  122.05  3.000
 6P8  H9   C15  H8   107.44  3.000
 6P8  H9   C15  H7   108.32  3.000
 6P8  H8   C15  H7   108.66  3.000
 6P8  H9   C15  C14  109.09  3.000
 6P8  H8   C15  C14  109.28  3.000
 6P8  H7   C15  C14  113.85  3.000
 6P8  H10  C16  C5   120.56  3.000
 6P8  H10  C16  C1   120.57  3.000
 6P8  C5   C16  C1   118.87  3.000
 6P8  H11  N3   C14  115.71  3.000
 6P8  H11  N3   C10  114.44  3.000
 6P8  C14  N3   C10  129.84  3.000
 6P8  C13  N1   C12  115.88  3.000
 6P8  C6   N2   C13  117.72  3.000
 6P8  N4   C6   N2   120.20  3.000
 6P8  N2   C6   C7   120.64  3.000
 6P8  N4   C6   C7   119.16  3.000
 6P8  H12  N4   C6   115.54  3.000
 6P8  H12  N4   C3   112.89  3.000
 6P8  C6   N4   C3   131.52  3.000
 6P8  H13  C4   C5   119.45  3.000
 6P8  H13  C4   C3   119.71  3.000
 6P8  C5   C4   C3   120.84  3.000
 6P8  H14  C5   C4   119.24  3.000
 6P8  H14  C5   C16  120.40  3.000
 6P8  C4   C5   C16  120.35  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
 6P8  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 6P8  CONST_02  C4   C5   C16  C1      0.00   0.0  0
 6P8  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 6P8  CONST_04  C5   C16  C1   C2      0.00   0.0  0
 6P8  CONST_05  C16  C5   C4   C3      0.00   0.0  0
 6P8  CONST_06  C16  C1   C2   C3      0.00   0.0  0
 6P8  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 6P8  CONST_08  C10  C11  C12  C7      0.00   0.0  0
 6P8  CONST_09  C13  N1   C12  C7      0.00   0.0  0
 6P8  CONST_10  C13  N2   C6   C7      0.00   0.0  0
 6P8  CONST_11  C11  C10  C9   C8      0.00   0.0  0
 6P8  CONST_12  C11  C12  C7   C8      0.00   0.0  0
 6P8  CONST_13  N1   C12  C7   C8    180.00   0.0  0
 6P8  CONST_14  N2   C6   C7   C8    180.00   0.0  0
 6P8  CONST_15  C12  C11  C10  C9      0.00   0.0  0
 6P8  CONST_16  C12  C7   C8   C9      0.00   0.0  0
 6P8  CONST_17  C6   C7   C8   C9    180.00   0.0  0
 6P8  CONST_18  N1   C12  C11  C10   180.00   0.0  0
 6P8  CONST_19  C6   C7   C12  C11   180.00   0.0  0
 6P8  CONST_20  C13  N1   C12  C11   180.00   0.0  0
 6P8  CONST_21  N2   C6   C7   C12     0.00   0.0  0
 6P8  CONST_22  N2   C13  N1   C12     0.00   0.0  0
 6P8  CONST_23  C6   C7   C12  N1      0.00   0.0  0
 6P8  CONST_24  C6   N2   C13  N1      0.00   0.0  0
 6P8  CONST_25  N4   C3   C2   C1    180.00   0.0  0
 6P8  CONST_26  N3   C10  C9   C8    180.00   0.0  0
 6P8  CONST_27  N4   C6   C7   C8      0.00   0.0  0
 6P8  CONST_28  N3   C10  C11  C12   180.00   0.0  0
 6P8  CONST_29  N4   C6   C7   C12   180.00   0.0  0
 6P8  CONST_30  N4   C6   N2   C13   180.00   0.0  0
 6P8  CONST_31  C5   C4   C3   N4    180.00   0.0  0
 6P8  CONST_32  H14  C5   C16  C1    180.00   0.0  0
 6P8  CONST_33  H13  C4   C3   C2    180.00   0.0  0
 6P8  CONST_34  H10  C16  C1   C2    180.00   0.0  0
 6P8  CONST_35  H1   C1   C2   C3    180.00   0.0  0
 6P8  CONST_36  H4   C9   C8   C7    180.00   0.0  0
 6P8  CONST_37  H5   C11  C12  C7    180.00   0.0  0
 6P8  CONST_38  H3   C8   C9   C10   180.00   0.0  0
 6P8  CONST_39  H6   C13  N1   C12   180.00   0.0  0
 6P8  CONST_40  H2   C2   C1   C16   180.00   0.0  0
 6P8  CONST_41  C14  N3   C10  C9      0.00   0.0  0
 6P8  CONST_42  C14  N3   C10  C11   180.00   0.0  0
 6P8  CONST_43  H11  N3   C10  C9    180.00   0.0  0
 6P8  CONST_44  C15  C14  N3   C10   180.00   0.0  0
 6P8  CONST_45  O1   C14  N3   C10     0.00   0.0  0
 6P8  Var_01    C6   N4   C3   C2      4.92  30.0  2
 6P8  Var_02    C7   C6   N4   C3    179.39  30.0  2
 6P8  Var_03    H7   C15  C14  O1   -169.64  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
 6P8  plan-1  C1   0.020
 6P8  plan-1  C2   0.020
 6P8  plan-1  C3   0.020
 6P8  plan-1  C16  0.020
 6P8  plan-1  N4   0.020
 6P8  plan-1  C4   0.020
 6P8  plan-1  C5   0.020
 6P8  plan-1  H1   0.020
 6P8  plan-1  H2   0.020
 6P8  plan-1  H10  0.020
 6P8  plan-1  H13  0.020
 6P8  plan-1  H14  0.020
 6P8  plan-2  C7   0.020
 6P8  plan-2  C8   0.020
 6P8  plan-2  C9   0.020
 6P8  plan-2  C10  0.020
 6P8  plan-2  C11  0.020
 6P8  plan-2  C12  0.020
 6P8  plan-2  C13  0.020
 6P8  plan-2  N3   0.020
 6P8  plan-2  N1   0.020
 6P8  plan-2  N2   0.020
 6P8  plan-2  C6   0.020
 6P8  plan-2  N4   0.020
 6P8  plan-2  H3   0.020
 6P8  plan-2  H4   0.020
 6P8  plan-2  H5   0.020
 6P8  plan-2  H6   0.020
 6P8  plan-3  C10  0.020
 6P8  plan-3  C14  0.020
 6P8  plan-3  C15  0.020
 6P8  plan-3  O1   0.020
 6P8  plan-3  N3   0.020
 6P8  plan-3  H11  0.020

