# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:25:41 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: (2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)[C@@H]2NC(=O)c3ccccc3N2
#
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
 NKI  NKI  (2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one  ligand  29  18  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NKI
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
 NKI  CL    CL  CL    0  -0.127  -4.7817  -0.7642  -0.5961
 NKI  CAC   C   CR16  0  -0.243   3.0666  -2.4592  -0.5087
 NKI  CAD   C   CR16  0  -0.275   3.3956  -1.6318  -1.5818
 NKI  CAE   C   CR16  0  -0.190  -2.3278   0.3205  -0.8928
 NKI  CAF   C   CR16  0  -0.198  -2.9644  -0.3082   1.3481
 NKI  CAG   C   CR16  0  -0.337   2.3975  -1.9642   0.5948
 NKI  CAH   C   CR16  0  -0.290   3.0549  -0.2933  -1.5282
 NKI  CAI   C   CR16  0  -0.310  -1.1020   0.7647  -0.4142
 NKI  CAJ   C   CR16  0  -0.308  -1.7367   0.1375   1.8061
 NKI  NAK   N   NH1   0  -0.645   1.2813   2.0195   0.6950
 NKI  NAL   N   NH1   0  -0.673   1.4169  -0.0679   1.7401
 NKI  CAM   C   C     0   0.524   2.0757   1.6682  -0.3423
 NKI  CAN   C   CR6   0  -0.053  -3.2472  -0.2148  -0.0068
 NKI  CAO   C   CR6   0   0.145  -0.7889   0.6701   0.9359
 NKI  CAP   C   CR6   0   0.363   2.0405  -0.6134   0.6465
 NKI  CAQ   C   CR6   0  -0.117   2.3787   0.2248  -0.4264
 NKI  CAR   C   CH1   0  -0.037   0.5611   1.0764   1.5122
 NKI  HAC   H   HCR6  0   0.264   3.3306  -3.5087  -0.5371
 NKI  HAD   H   HCR6  0   0.256   3.9134  -2.0318  -2.4425
 NKI  HAE   H   HCR6  0   0.282  -2.5596   0.3979  -1.9464
 NKI  HAF   H   HCR6  0   0.282  -3.6923  -0.7135   2.0378
 NKI  HAG   H   HCR6  0   0.266   2.1418  -2.6187   1.4190
 NKI  HAH   H   HCR6  0   0.259   3.3129   0.3676  -2.3454
 NKI  HAI   H   HCR6  0   0.269  -0.4064   1.1983  -1.1198
 NKI  HAJ   H   HCR6  0   0.267  -1.5201   0.0723   2.8666
 NKI  HNAK  H   HNH1  0   0.408   1.0060   2.9864   0.7720
 NKI  HNAL  H   HNH1  0   0.394   1.0613  -0.7247   2.4183
 NKI  HAR   H   HCH1  0   0.298   0.3853   1.5484   2.4800
 NKI  OAA   O   O     0  -0.475   2.5285   2.4913  -1.1262

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
 NKI  CL   CAN   single    1.733  0.020  1.733
 NKI  OAA  CAM   double    1.224  0.020  1.224
 NKI  CAC  CAD   aromatic  1.394  0.020  1.394
 NKI  CAC  CAG   aromatic  1.382  0.020  1.382
 NKI  CAD  CAH   aromatic  1.382  0.020  1.382
 NKI  CAE  CAI   aromatic  1.389  0.020  1.389
 NKI  CAE  CAN   aromatic  1.385  0.020  1.385
 NKI  CAF  CAJ   aromatic  1.384  0.020  1.384
 NKI  CAF  CAN   aromatic  1.387  0.020  1.387
 NKI  CAG  CAP   aromatic  1.398  0.020  1.398
 NKI  CAH  CAQ   aromatic  1.393  0.020  1.393
 NKI  CAI  CAO   aromatic  1.389  0.020  1.389
 NKI  CAJ  CAO   aromatic  1.393  0.020  1.393
 NKI  NAK  CAM   single    1.353  0.020  1.353
 NKI  NAK  CAR   single    1.441  0.020  1.441
 NKI  NAL  CAP   single    1.372  0.020  1.372
 NKI  NAL  CAR   single    1.447  0.020  1.447
 NKI  CAM  CAQ   single    1.477  0.020  1.477
 NKI  CAO  CAR   single    1.523  0.020  1.523
 NKI  CAP  CAQ   aromatic  1.403  0.020  1.403
 NKI  CAC  HAC   single    0.930  0.020  1.080
 NKI  CAD  HAD   single    0.930  0.020  1.080
 NKI  CAE  HAE   single    0.930  0.020  1.080
 NKI  CAF  HAF   single    0.930  0.020  1.080
 NKI  CAG  HAG   single    0.930  0.020  1.080
 NKI  CAH  HAH   single    0.930  0.020  1.080
 NKI  CAI  HAI   single    0.930  0.020  1.080
 NKI  CAJ  HAJ   single    0.930  0.020  1.080
 NKI  NAK  HNAK  single    0.860  0.020  1.020
 NKI  NAL  HNAL  single    0.890  0.020  1.040
 NKI  CAR  HAR   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
 NKI  HAC   CAC  CAG  119.09  3.000
 NKI  HAC   CAC  CAD  119.84  3.000
 NKI  CAG   CAC  CAD  121.07  3.000
 NKI  HAD   CAD  CAH  120.48  3.000
 NKI  HAD   CAD  CAC  120.40  3.000
 NKI  CAH   CAD  CAC  119.12  3.000
 NKI  HAE   CAE  CAN  120.58  3.000
 NKI  HAE   CAE  CAI  120.13  3.000
 NKI  CAN   CAE  CAI  119.29  3.000
 NKI  HAF   CAF  CAN  120.72  3.000
 NKI  HAF   CAF  CAJ  120.44  3.000
 NKI  CAN   CAF  CAJ  118.83  3.000
 NKI  HAG   CAG  CAP  119.69  3.000
 NKI  HAG   CAG  CAC  120.36  3.000
 NKI  CAP   CAG  CAC  119.94  3.000
 NKI  HAH   CAH  CAQ  119.07  3.000
 NKI  HAH   CAH  CAD  120.22  3.000
 NKI  CAQ   CAH  CAD  120.70  3.000
 NKI  HAI   CAI  CAO  121.09  3.000
 NKI  HAI   CAI  CAE  118.10  3.000
 NKI  CAO   CAI  CAE  120.80  3.000
 NKI  HAJ   CAJ  CAO  119.88  3.000
 NKI  HAJ   CAJ  CAF  118.77  3.000
 NKI  CAO   CAJ  CAF  121.34  3.000
 NKI  HNAK  NAK  CAR  116.61  3.000
 NKI  HNAK  NAK  CAM  117.90  3.000
 NKI  CAR   NAK  CAM  123.94  3.000
 NKI  HNAL  NAL  CAR  114.34  3.000
 NKI  HNAL  NAL  CAP  115.92  3.000
 NKI  CAR   NAL  CAP  117.24  3.000
 NKI  CAQ   CAM  NAK  114.70  3.000
 NKI  CAQ   CAM  OAA  123.02  3.000
 NKI  NAK   CAM  OAA  122.26  3.000
 NKI  CAF   CAN  CAE  121.05  3.000
 NKI  CAF   CAN  CL   119.42  3.000
 NKI  CAE   CAN  CL   119.53  3.000
 NKI  CAR   CAO  CAJ  117.96  3.000
 NKI  CAR   CAO  CAI  123.32  3.000
 NKI  CAJ   CAO  CAI  118.68  3.000
 NKI  CAQ   CAP  NAL  118.79  3.000
 NKI  CAQ   CAP  CAG  119.17  3.000
 NKI  NAL   CAP  CAG  121.99  3.000
 NKI  CAP   CAQ  CAM  119.39  3.000
 NKI  CAP   CAQ  CAH  119.99  3.000
 NKI  CAM   CAQ  CAH  120.54  3.000
 NKI  HAR   CAR  CAO  107.95  3.000
 NKI  HAR   CAR  NAL  107.32  3.000
 NKI  CAO   CAR  NAL  111.89  3.000
 NKI  HAR   CAR  NAK  107.48  3.000
 NKI  CAO   CAR  NAK  113.77  3.000
 NKI  NAL   CAR  NAK  108.14  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
 NKI  CONST_01  CAQ   CAH  CAD  CAC     0.00   0.0  0
 NKI  CONST_02  CAQ   CAP  CAG  CAC     0.00   0.0  0
 NKI  CONST_03  CAP   CAG  CAC  CAD     0.00   0.0  0
 NKI  CONST_04  CAP   CAQ  CAH  CAD     0.00   0.0  0
 NKI  CONST_05  CAJ   CAO  CAI  CAE     0.00   0.0  0
 NKI  CONST_06  CAJ   CAF  CAN  CAE     0.00   0.0  0
 NKI  CONST_07  CAI   CAO  CAJ  CAF     0.00   0.0  0
 NKI  CONST_08  CAI   CAE  CAN  CAF     0.00   0.0  0
 NKI  CONST_09  CAH   CAD  CAC  CAG     0.00   0.0  0
 NKI  CONST_10  CAH   CAQ  CAP  CAG     0.00   0.0  0
 NKI  CONST_11  CAO   CAI  CAE  CAN     0.00   0.0  0
 NKI  CONST_12  CAO   CAJ  CAF  CAN     0.00   0.0  0
 NKI  CONST_13  CAR   CAO  CAI  CAE   180.00   0.0  0
 NKI  CONST_14  CAR   CAO  CAJ  CAF   180.00   0.0  0
 NKI  CONST_15  CAR   NAK  CAM  CAQ     0.00   0.0  0
 NKI  CONST_16  CAI   CAE  CAN  CL    180.00   0.0  0
 NKI  CONST_17  CAJ   CAF  CAN  CL    180.00   0.0  0
 NKI  CONST_18  CAR   NAK  CAM  OAA   180.00   0.0  0
 NKI  CONST_19  HAH   CAH  CAD  CAC   180.00   0.0  0
 NKI  CONST_20  HAG   CAG  CAC  CAD   180.00   0.0  0
 NKI  CONST_21  HAF   CAF  CAN  CAE   180.00   0.0  0
 NKI  CONST_22  HAE   CAE  CAN  CAF   180.00   0.0  0
 NKI  CONST_23  HAD   CAD  CAC  CAG   180.00   0.0  0
 NKI  CONST_24  HAC   CAC  CAD  CAH   180.00   0.0  0
 NKI  CONST_25  HAJ   CAJ  CAO  CAI   180.00   0.0  0
 NKI  CONST_26  HAI   CAI  CAO  CAJ   180.00   0.0  0
 NKI  CONST_27  HNAK  NAK  CAM  CAQ   180.00   0.0  0
 NKI  Var_01    CAR   NAL  CAP  CAG  -152.15  30.0  1
 NKI  Var_02    NAK   CAM  CAQ  CAH   172.56  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 NKI  chir_01  CAR  NAK  NAL  CAO  positiv

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
 NKI  plan-1  CL    0.020
 NKI  plan-1  CAE   0.020
 NKI  plan-1  CAF   0.020
 NKI  plan-1  CAI   0.020
 NKI  plan-1  CAJ   0.020
 NKI  plan-1  CAN   0.020
 NKI  plan-1  CAO   0.020
 NKI  plan-1  CAR   0.020
 NKI  plan-1  HAE   0.020
 NKI  plan-1  HAF   0.020
 NKI  plan-1  HAI   0.020
 NKI  plan-1  HAJ   0.020
 NKI  plan-2  CAC   0.020
 NKI  plan-2  CAD   0.020
 NKI  plan-2  CAG   0.020
 NKI  plan-2  CAH   0.020
 NKI  plan-2  NAL   0.020
 NKI  plan-2  CAM   0.020
 NKI  plan-2  CAP   0.020
 NKI  plan-2  CAQ   0.020
 NKI  plan-2  HAC   0.020
 NKI  plan-2  HAD   0.020
 NKI  plan-2  HAG   0.020
 NKI  plan-2  HAH   0.020
 NKI  plan-3  NAK   0.020
 NKI  plan-3  CAM   0.020
 NKI  plan-3  CAQ   0.020
 NKI  plan-3  CAR   0.020
 NKI  plan-3  HNAK  0.020
 NKI  plan-3  OAA   0.020

