# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 07:01:21 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-(2-aminophenyl)-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1C2=Nc3ccccc3C(=O)N2
#
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
 9CE  9CE  2-(2-aminophenyl)-3~{H}-quinazolin-4-one  ligand  29  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9CE
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
 9CE  NAR  N  NR16  0  -0.721  -0.1211   1.4000   0.3036
 9CE  CAP  C  CR6   0   0.541  -1.4691   1.6751   0.3605
 9CE  OAQ  O  O     0  -0.452  -1.8716   2.7942   0.6223
 9CE  CAK  C  CR66  0  -0.112  -2.3066   0.5127   0.0997
 9CE  CAL  C  CR16  0  -0.277  -3.7001   0.6127   0.1254
 9CE  CAM  C  CR16  0  -0.261  -4.4742  -0.5025  -0.1092
 9CE  CAN  C  CR16  0  -0.237  -3.8599  -1.7329  -0.3699
 9CE  CAO  C  CR16  0  -0.324  -2.4872  -1.8444  -0.3949
 9CE  CAJ  C  CR66  0   0.282  -1.6848  -0.7186  -0.1592
 9CE  NAI  N  N     0  -0.521  -0.3210  -0.8603  -0.2020
 9CE  CAH  C  CR6   0   0.523   0.4182   0.1758   0.0163
 9CE  CAG  C  CR6   0  -0.060   1.8826   0.0880  -0.0364
 9CE  CAF  C  CR16  0  -0.303   2.6283   1.2133  -0.4126
 9CE  CAE  C  CR16  0  -0.280   4.0065   1.1996  -0.4570
 9CE  CAD  C  CR16  0  -0.244   4.6737   0.0266  -0.1082
 9CE  CAC  C  CR16  0  -0.330   3.9689  -1.1006   0.2515
 9CE  CAB  C  CR6   0   0.310   2.5620  -1.1138   0.2843
 9CE  NAA  N  NH2   0  -0.866   1.9183  -2.2450   0.6782
 9CE  H1   H  HNR6  0   0.430   0.4976   2.1655   0.5382
 9CE  H2   H  HCR6  0   0.268  -4.1634   1.5685   0.3320
 9CE  H3   H  HCR6  0   0.267  -5.5531  -0.4294  -0.0928
 9CE  H4   H  HCR6  0   0.270  -4.4706  -2.6069  -0.5556
 9CE  H5   H  HCR6  0   0.267  -2.0094  -2.7936  -0.6005
 9CE  H6   H  HCR6  0   0.261   2.1165   2.1195  -0.7128
 9CE  H7   H  HCR6  0   0.255   4.5521   2.0804  -0.7645
 9CE  H8   H  HCR6  0   0.261   5.7554  -0.0101  -0.1286
 9CE  H9   H  HCR6  0   0.264   4.5006  -2.0077   0.5138
 9CE  H10  H  HNH2  0   0.386   2.4632  -3.0900   0.7187
 9CE  H11  H  HNH2  0   0.401   0.9605  -2.3558   0.3846

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
 9CE  CAD  CAC  aromatic  1.377  0.020  1.377
 9CE  CAD  CAE  aromatic  1.394  0.020  1.394
 9CE  CAC  CAB  aromatic  1.407  0.020  1.407
 9CE  CAE  CAF  aromatic  1.379  0.020  1.379
 9CE  CAB  NAA  single    1.360  0.020  1.360
 9CE  CAB  CAG  aromatic  1.417  0.020  1.417
 9CE  CAF  CAG  aromatic  1.401  0.020  1.401
 9CE  CAG  CAH  single    1.468  0.020  1.468
 9CE  CAH  NAI  double    1.291  0.020  1.291
 9CE  CAH  NAR  single    1.368  0.020  1.368
 9CE  NAI  CAJ  single    1.372  0.020  1.372
 9CE  NAR  CAP  single    1.377  0.020  1.377
 9CE  CAJ  CAO  aromatic  1.402  0.020  1.402
 9CE  CAJ  CAK  aromatic  1.403  0.020  1.403
 9CE  CAO  CAN  aromatic  1.378  0.020  1.378
 9CE  CAP  CAK  single    1.456  0.020  1.456
 9CE  CAP  OAQ  double    1.218  0.020  1.218
 9CE  CAK  CAL  aromatic  1.397  0.020  1.397
 9CE  CAN  CAM  aromatic  1.400  0.020  1.400
 9CE  CAL  CAM  aromatic  1.378  0.020  1.378
 9CE  NAR  H1   single    0.860  0.020  1.020
 9CE  CAL  H2   single    0.930  0.020  1.080
 9CE  CAM  H3   single    0.930  0.020  1.080
 9CE  CAN  H4   single    0.930  0.020  1.080
 9CE  CAO  H5   single    0.930  0.020  1.080
 9CE  CAF  H6   single    0.930  0.020  1.080
 9CE  CAE  H7   single    0.930  0.020  1.080
 9CE  CAD  H8   single    0.930  0.020  1.080
 9CE  CAC  H9   single    0.930  0.020  1.080
 9CE  NAA  H10  single    0.890  0.020  1.040
 9CE  NAA  H11  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
 9CE  H1   NAR  CAH  118.98  3.000
 9CE  H1   NAR  CAP  115.97  3.000
 9CE  CAH  NAR  CAP  124.98  3.000
 9CE  CAK  CAP  OAQ  125.59  3.000
 9CE  OAQ  CAP  NAR  121.07  3.000
 9CE  CAK  CAP  NAR  113.34  3.000
 9CE  CAJ  CAK  CAL  120.53  3.000
 9CE  CAL  CAK  CAP  120.87  3.000
 9CE  CAJ  CAK  CAP  118.59  3.000
 9CE  H2   CAL  CAM  120.46  3.000
 9CE  H2   CAL  CAK  119.59  3.000
 9CE  CAM  CAL  CAK  119.96  3.000
 9CE  H3   CAM  CAN  120.00  3.000
 9CE  H3   CAM  CAL  120.22  3.000
 9CE  CAN  CAM  CAL  119.78  3.000
 9CE  H4   CAN  CAO  119.59  3.000
 9CE  H4   CAN  CAM  119.62  3.000
 9CE  CAO  CAN  CAM  120.79  3.000
 9CE  H5   CAO  CAJ  118.91  3.000
 9CE  H5   CAO  CAN  120.95  3.000
 9CE  CAJ  CAO  CAN  120.14  3.000
 9CE  NAI  CAJ  CAO  118.72  3.000
 9CE  CAO  CAJ  CAK  118.80  3.000
 9CE  NAI  CAJ  CAK  122.47  3.000
 9CE  CAH  NAI  CAJ  118.75  3.000
 9CE  CAG  CAH  NAI  121.13  3.000
 9CE  NAI  CAH  NAR  121.85  3.000
 9CE  CAG  CAH  NAR  117.02  3.000
 9CE  CAB  CAG  CAF  119.12  3.000
 9CE  CAF  CAG  CAH  119.50  3.000
 9CE  CAB  CAG  CAH  121.39  3.000
 9CE  H6   CAF  CAE  118.14  3.000
 9CE  H6   CAF  CAG  119.65  3.000
 9CE  CAE  CAF  CAG  122.18  3.000
 9CE  H7   CAE  CAD  121.03  3.000
 9CE  H7   CAE  CAF  120.38  3.000
 9CE  CAD  CAE  CAF  118.60  3.000
 9CE  H8   CAD  CAC  119.25  3.000
 9CE  H8   CAD  CAE  120.14  3.000
 9CE  CAC  CAD  CAE  120.61  3.000
 9CE  H9   CAC  CAB  118.49  3.000
 9CE  H9   CAC  CAD  119.82  3.000
 9CE  CAB  CAC  CAD  121.70  3.000
 9CE  NAA  CAB  CAC  119.20  3.000
 9CE  NAA  CAB  CAG  122.96  3.000
 9CE  CAC  CAB  CAG  117.77  3.000
 9CE  H11  NAA  H10  115.72  3.000
 9CE  H11  NAA  CAB  117.19  3.000
 9CE  H10  NAA  CAB  117.00  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
 9CE  CONST_01  CAN  CAO  CAJ  CAK    0.00   0.0  0
 9CE  CONST_02  CAN  CAM  CAL  CAK    0.00   0.0  0
 9CE  CONST_03  CAO  CAJ  CAK  CAL    0.00   0.0  0
 9CE  CONST_04  CAO  CAN  CAM  CAL    0.00   0.0  0
 9CE  CONST_05  CAJ  CAO  CAN  CAM    0.00   0.0  0
 9CE  CONST_06  CAJ  CAK  CAL  CAM    0.00   0.0  0
 9CE  CONST_07  CAD  CAC  CAB  CAG    0.00   0.0  0
 9CE  CONST_08  CAD  CAE  CAF  CAG    0.00   0.0  0
 9CE  CONST_09  CAC  CAD  CAE  CAF    0.00   0.0  0
 9CE  CONST_10  CAC  CAB  CAG  CAF    0.00   0.0  0
 9CE  CONST_11  CAB  CAC  CAD  CAE    0.00   0.0  0
 9CE  CONST_12  CAB  CAG  CAF  CAE    0.00   0.0  0
 9CE  CONST_13  CAC  CAB  CAG  CAH  180.00   0.0  0
 9CE  CONST_14  CAE  CAF  CAG  CAH  180.00   0.0  0
 9CE  CONST_15  CAJ  NAI  CAH  NAR    0.00   0.0  0
 9CE  CONST_16  CAG  CAH  NAR  CAP  180.00   0.0  0
 9CE  CONST_17  NAI  CAH  NAR  CAP    0.00   0.0  0
 9CE  CONST_18  CAH  NAR  CAP  CAK    0.00   0.0  0
 9CE  CONST_19  CAG  CAH  NAI  CAJ  180.00   0.0  0
 9CE  CONST_20  NAA  CAB  CAG  CAH    0.00   0.0  0
 9CE  CONST_21  NAA  CAB  CAG  CAF  180.00   0.0  0
 9CE  CONST_22  NAA  CAB  CAC  CAD  180.00   0.0  0
 9CE  CONST_23  CAH  NAR  CAP  OAQ  180.00   0.0  0
 9CE  CONST_24  H2   CAL  CAK  CAP    0.00   0.0  0
 9CE  CONST_25  H5   CAO  CAJ  CAK  180.00   0.0  0
 9CE  CONST_26  H3   CAM  CAL  CAK  180.00   0.0  0
 9CE  CONST_27  H4   CAN  CAM  CAL  180.00   0.0  0
 9CE  CONST_28  H6   CAF  CAG  CAH    0.00   0.0  0
 9CE  CONST_29  H9   CAC  CAB  CAG  180.00   0.0  0
 9CE  CONST_30  H7   CAE  CAF  CAG  180.00   0.0  0
 9CE  CONST_31  H8   CAD  CAE  CAF  180.00   0.0  0
 9CE  CONST_32  H1   NAR  CAP  CAK  180.00   0.0  0
 9CE  CONST_33  H10  NAA  CAB  CAG  180.00   0.0  0
 9CE  Var_01    CAB  CAG  CAH  NAR  150.75  30.0  2

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
 9CE  plan-1  CAH  0.020
 9CE  plan-1  CAG  0.020
 9CE  plan-1  CAF  0.020
 9CE  plan-1  CAE  0.020
 9CE  plan-1  CAD  0.020
 9CE  plan-1  CAC  0.020
 9CE  plan-1  CAB  0.020
 9CE  plan-1  NAA  0.020
 9CE  plan-1  H6   0.020
 9CE  plan-1  H7   0.020
 9CE  plan-1  H8   0.020
 9CE  plan-1  H9   0.020
 9CE  plan-2  NAR  0.020
 9CE  plan-2  CAP  0.020
 9CE  plan-2  OAQ  0.020
 9CE  plan-2  CAK  0.020
 9CE  plan-2  CAL  0.020
 9CE  plan-2  CAM  0.020
 9CE  plan-2  CAN  0.020
 9CE  plan-2  CAO  0.020
 9CE  plan-2  CAJ  0.020
 9CE  plan-2  NAI  0.020
 9CE  plan-2  CAH  0.020
 9CE  plan-2  CAG  0.020
 9CE  plan-2  H1   0.020
 9CE  plan-2  H2   0.020
 9CE  plan-2  H3   0.020
 9CE  plan-2  H4   0.020
 9CE  plan-2  H5   0.020
 9CE  plan-3  CAB  0.020
 9CE  plan-3  NAA  0.020
 9CE  plan-3  H10  0.020
 9CE  plan-3  H11  0.020

