# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:13:59 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-(3-aminophenyl)-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)C2=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
 97H  97H  2-(3-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_97H
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
 97H  CAG  C  CR16  0  -0.358  -2.4338   0.8721  -0.2858
 97H  CAB  C  CR6   0   0.338  -3.8304   0.8950  -0.2449
 97H  NAA  N  NH2   0  -0.862  -4.5267   2.0190  -0.6188
 97H  CAC  C  CR16  0  -0.320  -4.5035  -0.2755   0.1328
 97H  CAD  C  CR16  0  -0.236  -3.7964  -1.4203   0.4522
 97H  CAE  C  CR16  0  -0.338  -2.4095  -1.4451   0.3992
 97H  CAF  C  CR6   0   0.031  -1.7300  -0.2863   0.0254
 97H  CAH  C  CR6   0   0.474  -0.2562  -0.2512  -0.0367
 97H  NAI  N  N     0  -0.469   0.3731   0.8505   0.1768
 97H  CAJ  C  CR66  0   0.262   1.7444   0.8347   0.1127
 97H  CAO  C  CR16  0  -0.323   2.4418   2.0305   0.3372
 97H  CAN  C  CR16  0  -0.236   3.8184   2.0486   0.2900
 97H  CAM  C  CR16  0  -0.260   4.5407   0.8806   0.0186
 97H  CAL  C  CR16  0  -0.276   3.8713  -0.3026  -0.2047
 97H  CAK  C  CR66  0  -0.107   2.4749  -0.3336  -0.1583
 97H  CAP  C  CR6   0   0.539   1.7487  -1.5723  -0.4036
 97H  OAQ  O  O     0  -0.451   2.2514  -2.6501  -0.6653
 97H  NAR  N  NR16  0  -0.721   0.3815  -1.4230  -0.3271
 97H  H1   H  HCR6  0   0.261  -1.8910   1.7634  -0.5757
 97H  H2   H  HNH2  0   0.383  -4.0313   2.8935  -0.5540
 97H  H3   H  HNH2  0   0.383  -5.4715   2.0902  -0.2773
 97H  H4   H  HCR6  0   0.265  -5.5863  -0.2796   0.1765
 97H  H5   H  HCR6  0   0.262  -4.3346  -2.3085   0.7564
 97H  H6   H  HCR6  0   0.257  -1.8825  -2.3456   0.6866
 97H  H7   H  HCR6  0   0.266   1.8797   2.9305   0.5502
 97H  H8   H  HCR6  0   0.270   4.3473   2.9760   0.4674
 97H  H9   H  HCR6  0   0.267   5.6212   0.9088  -0.0150
 97H  H10  H  HCR6  0   0.269   4.4200  -1.2104  -0.4179
 97H  H11  H  HNR6  0   0.430  -0.1726  -2.2416  -0.5443

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
 97H  CAM  CAL  aromatic  1.378  0.020  1.378
 97H  CAM  CAN  aromatic  1.400  0.020  1.400
 97H  CAL  CAK  aromatic  1.398  0.020  1.398
 97H  CAN  CAO  aromatic  1.377  0.020  1.377
 97H  OAQ  CAP  double    1.218  0.020  1.218
 97H  CAK  CAP  single    1.457  0.020  1.457
 97H  CAK  CAJ  aromatic  1.404  0.020  1.404
 97H  CAP  NAR  single    1.377  0.020  1.377
 97H  CAO  CAJ  aromatic  1.402  0.020  1.402
 97H  CAJ  NAI  single    1.373  0.020  1.373
 97H  NAR  CAH  single    1.365  0.020  1.365
 97H  NAI  CAH  double    1.287  0.020  1.287
 97H  CAH  CAF  single    1.476  0.020  1.476
 97H  CAF  CAE  aromatic  1.394  0.020  1.394
 97H  CAF  CAG  aromatic  1.391  0.020  1.391
 97H  CAE  CAD  aromatic  1.388  0.020  1.388
 97H  CAG  CAB  aromatic  1.397  0.020  1.397
 97H  CAD  CAC  aromatic  1.383  0.020  1.383
 97H  CAB  CAC  aromatic  1.402  0.020  1.402
 97H  CAB  NAA  single    1.374  0.020  1.374
 97H  CAG  H1   single    0.930  0.020  1.080
 97H  NAA  H2   single    0.890  0.020  1.040
 97H  NAA  H3   single    0.890  0.020  1.040
 97H  CAC  H4   single    0.930  0.020  1.080
 97H  CAD  H5   single    0.930  0.020  1.080
 97H  CAE  H6   single    0.930  0.020  1.080
 97H  CAO  H7   single    0.930  0.020  1.080
 97H  CAN  H8   single    0.930  0.020  1.080
 97H  CAM  H9   single    0.930  0.020  1.080
 97H  CAL  H10  single    0.930  0.020  1.080
 97H  NAR  H11  single    0.860  0.020  1.020

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
 97H  H1   CAG  CAF  119.46  3.000
 97H  H1   CAG  CAB  119.68  3.000
 97H  CAF  CAG  CAB  120.85  3.000
 97H  CAC  CAB  NAA  120.86  3.000
 97H  NAA  CAB  CAG  120.79  3.000
 97H  CAC  CAB  CAG  118.30  3.000
 97H  H3   NAA  H2   112.23  3.000
 97H  H3   NAA  CAB  116.16  3.000
 97H  H2   NAA  CAB  116.33  3.000
 97H  H4   CAC  CAD  119.89  3.000
 97H  H4   CAC  CAB  119.59  3.000
 97H  CAD  CAC  CAB  120.52  3.000
 97H  H5   CAD  CAE  119.54  3.000
 97H  H5   CAD  CAC  119.34  3.000
 97H  CAE  CAD  CAC  121.12  3.000
 97H  H6   CAE  CAF  121.69  3.000
 97H  H6   CAE  CAD  119.42  3.000
 97H  CAF  CAE  CAD  118.84  3.000
 97H  CAH  CAF  CAE  121.19  3.000
 97H  CAE  CAF  CAG  120.37  3.000
 97H  CAH  CAF  CAG  118.43  3.000
 97H  NAR  CAH  NAI  122.80  3.000
 97H  NAI  CAH  CAF  120.13  3.000
 97H  NAR  CAH  CAF  117.06  3.000
 97H  CAJ  NAI  CAH  118.10  3.000
 97H  CAK  CAJ  CAO  118.79  3.000
 97H  CAO  CAJ  NAI  118.65  3.000
 97H  CAK  CAJ  NAI  122.56  3.000
 97H  H7   CAO  CAN  120.99  3.000
 97H  H7   CAO  CAJ  118.83  3.000
 97H  CAN  CAO  CAJ  120.18  3.000
 97H  H8   CAN  CAM  119.64  3.000
 97H  H8   CAN  CAO  119.61  3.000
 97H  CAM  CAN  CAO  120.75  3.000
 97H  H9   CAM  CAL  120.18  3.000
 97H  H9   CAM  CAN  119.99  3.000
 97H  CAL  CAM  CAN  119.82  3.000
 97H  H10  CAL  CAK  119.64  3.000
 97H  H10  CAL  CAM  120.41  3.000
 97H  CAK  CAL  CAM  119.94  3.000
 97H  CAP  CAK  CAL  120.76  3.000
 97H  CAP  CAK  CAJ  118.73  3.000
 97H  CAL  CAK  CAJ  120.51  3.000
 97H  NAR  CAP  OAQ  121.17  3.000
 97H  NAR  CAP  CAK  113.16  3.000
 97H  OAQ  CAP  CAK  125.67  3.000
 97H  H11  NAR  CAP  116.35  3.000
 97H  H11  NAR  CAH  118.96  3.000
 97H  CAP  NAR  CAH  124.64  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
 97H  CONST_01  CAD  CAE  CAF  CAG     0.00   0.0  0
 97H  CONST_02  CAD  CAC  CAB  CAG     0.00   0.0  0
 97H  CONST_03  CAE  CAF  CAG  CAB     0.00   0.0  0
 97H  CONST_04  CAE  CAD  CAC  CAB     0.00   0.0  0
 97H  CONST_05  CAF  CAE  CAD  CAC     0.00   0.0  0
 97H  CONST_06  CAF  CAG  CAB  CAC     0.00   0.0  0
 97H  CONST_07  CAM  CAL  CAK  CAJ     0.00   0.0  0
 97H  CONST_08  CAM  CAN  CAO  CAJ     0.00   0.0  0
 97H  CONST_09  CAL  CAM  CAN  CAO     0.00   0.0  0
 97H  CONST_10  CAL  CAK  CAJ  CAO     0.00   0.0  0
 97H  CONST_11  CAK  CAL  CAM  CAN     0.00   0.0  0
 97H  CONST_12  CAK  CAJ  CAO  CAN     0.00   0.0  0
 97H  CONST_13  CAH  CAF  CAG  CAB   180.00   0.0  0
 97H  CONST_14  CAH  CAF  CAE  CAD   180.00   0.0  0
 97H  CONST_15  CAP  NAR  CAH  CAF   180.00   0.0  0
 97H  CONST_16  CAJ  NAI  CAH  CAF   180.00   0.0  0
 97H  CONST_17  CAK  CAP  NAR  CAH     0.00   0.0  0
 97H  CONST_18  CAP  NAR  CAH  NAI     0.00   0.0  0
 97H  CONST_19  NAR  CAH  NAI  CAJ     0.00   0.0  0
 97H  CONST_20  CAF  CAG  CAB  NAA   180.00   0.0  0
 97H  CONST_21  CAD  CAC  CAB  NAA   180.00   0.0  0
 97H  CONST_22  OAQ  CAP  NAR  CAH   180.00   0.0  0
 97H  CONST_23  H6   CAE  CAF  CAG   180.00   0.0  0
 97H  CONST_24  H4   CAC  CAB  CAG   180.00   0.0  0
 97H  CONST_25  H5   CAD  CAC  CAB   180.00   0.0  0
 97H  CONST_26  H1   CAG  CAB  CAC   180.00   0.0  0
 97H  CONST_27  H7   CAO  CAJ  NAI     0.00   0.0  0
 97H  CONST_28  H10  CAL  CAK  CAJ   180.00   0.0  0
 97H  CONST_29  H8   CAN  CAO  CAJ   180.00   0.0  0
 97H  CONST_30  H9   CAM  CAN  CAO   180.00   0.0  0
 97H  CONST_31  H11  NAR  CAH  CAF     0.00   0.0  0
 97H  Var_01    NAR  CAH  CAF  CAG  -151.32  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
 97H  plan-1  CAG  0.020
 97H  plan-1  CAB  0.020
 97H  plan-1  NAA  0.020
 97H  plan-1  CAC  0.020
 97H  plan-1  CAD  0.020
 97H  plan-1  CAE  0.020
 97H  plan-1  CAF  0.020
 97H  plan-1  CAH  0.020
 97H  plan-1  H1   0.020
 97H  plan-1  H4   0.020
 97H  plan-1  H5   0.020
 97H  plan-1  H6   0.020
 97H  plan-2  CAF  0.020
 97H  plan-2  CAH  0.020
 97H  plan-2  NAI  0.020
 97H  plan-2  CAJ  0.020
 97H  plan-2  CAO  0.020
 97H  plan-2  CAN  0.020
 97H  plan-2  CAM  0.020
 97H  plan-2  CAL  0.020
 97H  plan-2  CAK  0.020
 97H  plan-2  CAP  0.020
 97H  plan-2  OAQ  0.020
 97H  plan-2  NAR  0.020
 97H  plan-2  H7   0.020
 97H  plan-2  H8   0.020
 97H  plan-2  H9   0.020
 97H  plan-2  H10  0.020
 97H  plan-2  H11  0.020
 97H  plan-3  CAB  0.020
 97H  plan-3  NAA  0.020
 97H  plan-3  H2   0.020
 97H  plan-3  H3   0.020

