# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 15:10:53 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: (4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1)[C@@H]2NC(=S)NC3=C2C(=O)CCC3
#
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
 KZ9  KZ9  (4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one  ligand  33  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KZ9
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
 KZ9  OAB   O  OH1   0  -0.633   4.7592   1.1866  -1.0381
 KZ9  CAQ   C  CR6   0   0.368   3.6393   1.0306  -0.3046
 KZ9  CAG   C  CR16  0  -0.404   2.4802   0.6375  -0.9717
 KZ9  CAE   C  CR16  0  -0.392   3.6051   1.2422   1.0702
 KZ9  CAD   C  CR16  0  -0.229   2.4141   1.0617   1.7608
 KZ9  CAF   C  CR16  0  -0.321   1.2597   0.6722   1.1005
 KZ9  CAR   C  CR6   0   0.199   1.2959   0.4575  -0.2748
 KZ9  CAS   C  CH1   0  -0.186   0.0386   0.0650  -1.0287
 KZ9  CAP   C  C     0  -0.148  -0.6982  -1.0612  -0.3646
 KZ9  CAM   C  C     0   0.385  -0.0742  -2.3749  -0.3719
 KZ9  OAA   O  O     0  -0.427   0.9678  -2.5685  -0.9773
 KZ9  CAI   C  CH2   0  -0.568  -0.7419  -3.4579   0.4375
 KZ9  CAH   C  CH2   0  -0.461  -2.2526  -3.2889   0.4883
 KZ9  CAJ   C  CH2   0  -0.536  -2.6244  -1.9064   0.9991
 KZ9  CAO   C  C     0   0.381  -1.8690  -0.8432   0.2715
 KZ9  NAK   N  NH1   0  -0.680  -2.4209   0.4102   0.2850
 KZ9  CAN   C  C     0   0.358  -1.9572   1.4473  -0.4667
 KZ9  SAC   S  S1    0  -0.383  -2.7896   2.8959  -0.5195
 KZ9  NAL   N  NH1   0  -0.587  -0.8480   1.2173  -1.1574
 KZ9  HAB   H  HOH1  0   0.475   5.4978   1.4395  -0.4732
 KZ9  HAG   H  HCR6  0   0.260   2.5139   0.4680  -2.0422
 KZ9  HAE   H  HCR6  0   0.272   4.5007   1.5448   1.6008
 KZ9  HAD   H  HCR6  0   0.261   2.3938   1.2244   2.8306
 KZ9  HAF   H  HCR6  0   0.252   0.3438   0.5300   1.6609
 KZ9  HAS   H  HCH1  0   0.293   0.3251  -0.2336  -2.0404
 KZ9  HAL   H  HNH1  0   0.418  -0.5156   1.9850  -1.7212
 KZ9  HAI1  H  HCH2  0   0.270  -0.4605  -4.4316   0.0350
 KZ9  HAI2  H  HCH2  0   0.268  -0.3310  -3.4033   1.4526
 KZ9  HAH1  H  HCH2  0   0.247  -2.6726  -3.4335  -0.5100
 KZ9  HAH2  H  HCH2  0   0.259  -2.6946  -4.0494   1.1317
 KZ9  HAJ1  H  HCH2  0   0.280  -3.6977  -1.7331   0.8956
 KZ9  HAJ2  H  HCH2  0   0.284  -2.3961  -1.8182   2.0670
 KZ9  HAK   H  HNH1  0   0.425  -3.2964   0.5601   0.7633

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
 KZ9  OAB  CAQ   single    1.348  0.020  1.348
 KZ9  CAQ  CAG   aromatic  1.394  0.020  1.394
 KZ9  CAQ  CAE   aromatic  1.391  0.020  1.391
 KZ9  CAG  CAR   aromatic  1.386  0.020  1.386
 KZ9  CAE  CAD   aromatic  1.388  0.020  1.388
 KZ9  CAD  CAF   aromatic  1.386  0.020  1.386
 KZ9  CAF  CAR   aromatic  1.392  0.020  1.392
 KZ9  CAR  CAS   single    1.518  0.020  1.518
 KZ9  CAS  CAP   single    1.501  0.020  1.501
 KZ9  CAS  NAL   single    1.460  0.020  1.460
 KZ9  CAP  CAM   single    1.454  0.020  1.454
 KZ9  CAP  CAO   double    1.350  0.020  1.350
 KZ9  CAM  OAA   double    1.221  0.020  1.221
 KZ9  CAM  CAI   single    1.508  0.020  1.508
 KZ9  CAI  CAH   single    1.521  0.020  1.521
 KZ9  CAH  CAJ   single    1.520  0.020  1.520
 KZ9  CAJ  CAO   single    1.493  0.020  1.493
 KZ9  CAO  NAK   single    1.370  0.020  1.370
 KZ9  NAK  CAN   single    1.362  0.020  1.362
 KZ9  CAN  SAC   double    1.672  0.020  1.672
 KZ9  CAN  NAL   single    1.327  0.020  1.327
 KZ9  OAB  HAB   single    0.850  0.020  0.980
 KZ9  CAG  HAG   single    0.930  0.020  1.080
 KZ9  CAE  HAE   single    0.930  0.020  1.080
 KZ9  CAD  HAD   single    0.930  0.020  1.080
 KZ9  CAF  HAF   single    0.930  0.020  1.080
 KZ9  CAS  HAS   single    0.970  0.020  1.090
 KZ9  NAL  HAL   single    0.860  0.020  1.020
 KZ9  CAI  HAI1  single    0.970  0.020  1.090
 KZ9  CAI  HAI2  single    0.970  0.020  1.090
 KZ9  CAH  HAH1  single    0.970  0.020  1.090
 KZ9  CAH  HAH2  single    0.970  0.020  1.090
 KZ9  CAJ  HAJ1  single    0.970  0.020  1.090
 KZ9  CAJ  HAJ2  single    0.970  0.020  1.090
 KZ9  NAK  HAK   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
 KZ9  HAB   OAB  CAQ   110.37  3.000
 KZ9  CAE   CAQ  CAG   119.69  3.000
 KZ9  CAE   CAQ  OAB   122.73  3.000
 KZ9  CAG   CAQ  OAB   117.59  3.000
 KZ9  HAG   CAG  CAR   120.17  3.000
 KZ9  HAG   CAG  CAQ   119.39  3.000
 KZ9  CAR   CAG  CAQ   120.44  3.000
 KZ9  HAE   CAE  CAD   120.10  3.000
 KZ9  HAE   CAE  CAQ   120.38  3.000
 KZ9  CAD   CAE  CAQ   119.53  3.000
 KZ9  HAD   CAD  CAF   119.84  3.000
 KZ9  HAD   CAD  CAE   119.23  3.000
 KZ9  CAF   CAD  CAE   120.93  3.000
 KZ9  HAF   CAF  CAR   120.85  3.000
 KZ9  HAF   CAF  CAD   119.66  3.000
 KZ9  CAR   CAF  CAD   119.49  3.000
 KZ9  CAS   CAR  CAF   120.60  3.000
 KZ9  CAS   CAR  CAG   119.46  3.000
 KZ9  CAF   CAR  CAG   119.93  3.000
 KZ9  HAS   CAS  NAL   107.06  3.000
 KZ9  HAS   CAS  CAP   109.46  3.000
 KZ9  NAL   CAS  CAP   109.46  3.000
 KZ9  HAS   CAS  CAR   108.26  3.000
 KZ9  NAL   CAS  CAR   110.05  3.000
 KZ9  CAP   CAS  CAR   112.40  3.000
 KZ9  CAO   CAP  CAM   121.35  3.000
 KZ9  CAO   CAP  CAS   120.87  3.000
 KZ9  CAM   CAP  CAS   117.70  3.000
 KZ9  CAI   CAM  OAA   122.03  3.000
 KZ9  CAI   CAM  CAP   117.13  3.000
 KZ9  OAA   CAM  CAP   120.81  3.000
 KZ9  HAI2  CAI  HAI1  106.83  3.000
 KZ9  HAI2  CAI  CAH   109.61  3.000
 KZ9  HAI1  CAI  CAH   111.58  3.000
 KZ9  HAI2  CAI  CAM   107.18  3.000
 KZ9  HAI1  CAI  CAM   109.20  3.000
 KZ9  CAH   CAI  CAM   112.20  3.000
 KZ9  HAH2  CAH  HAH1  106.92  3.000
 KZ9  HAH2  CAH  CAJ   109.70  3.000
 KZ9  HAH1  CAH  CAJ   109.47  3.000
 KZ9  HAH2  CAH  CAI   110.18  3.000
 KZ9  HAH1  CAH  CAI   109.67  3.000
 KZ9  CAJ   CAH  CAI   110.81  3.000
 KZ9  HAJ2  CAJ  HAJ1  106.53  3.000
 KZ9  HAJ2  CAJ  CAO   108.19  3.000
 KZ9  HAJ1  CAJ  CAO   109.75  3.000
 KZ9  HAJ2  CAJ  CAH   110.47  3.000
 KZ9  HAJ1  CAJ  CAH   110.66  3.000
 KZ9  CAO   CAJ  CAH   111.11  3.000
 KZ9  NAK   CAO  CAJ   116.29  3.000
 KZ9  NAK   CAO  CAP   120.12  3.000
 KZ9  CAJ   CAO  CAP   123.59  3.000
 KZ9  HAK   NAK  CAN   116.36  3.000
 KZ9  HAK   NAK  CAO   119.36  3.000
 KZ9  CAN   NAK  CAO   123.65  3.000
 KZ9  NAL   CAN  SAC   123.37  3.000
 KZ9  NAL   CAN  NAK   116.09  3.000
 KZ9  SAC   CAN  NAK   120.51  3.000
 KZ9  HAL   NAL  CAN   115.75  3.000
 KZ9  HAL   NAL  CAS   116.73  3.000
 KZ9  CAN   NAL  CAS   126.79  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
 KZ9  CONST_01  CAF  CAR  CAG  CAQ     0.00   0.0  0
 KZ9  CONST_02  CAF  CAD  CAE  CAQ     0.00   0.0  0
 KZ9  CONST_03  CAD  CAE  CAQ  CAG     0.00   0.0  0
 KZ9  CONST_04  CAD  CAF  CAR  CAG     0.00   0.0  0
 KZ9  CONST_05  CAR  CAG  CAQ  CAE     0.00   0.0  0
 KZ9  CONST_06  CAR  CAF  CAD  CAE     0.00   0.0  0
 KZ9  CONST_07  CAS  CAR  CAG  CAQ   180.00   0.0  0
 KZ9  CONST_08  CAS  CAR  CAF  CAD   180.00   0.0  0
 KZ9  CONST_09  NAK  CAN  NAL  CAS     0.00   0.0  0
 KZ9  CONST_10  NAL  CAN  NAK  CAO     0.00   0.0  0
 KZ9  CONST_11  CAR  CAG  CAQ  OAB   180.00   0.0  0
 KZ9  CONST_12  CAD  CAE  CAQ  OAB   180.00   0.0  0
 KZ9  CONST_13  SAC  CAN  NAL  CAS   180.00   0.0  0
 KZ9  CONST_14  SAC  CAN  NAK  CAO   180.00   0.0  0
 KZ9  CONST_15  HAD  CAD  CAE  CAQ   180.00   0.0  0
 KZ9  CONST_16  HAE  CAE  CAQ  CAG   180.00   0.0  0
 KZ9  CONST_17  HAF  CAF  CAR  CAG   180.00   0.0  0
 KZ9  CONST_18  HAG  CAG  CAQ  CAE   180.00   0.0  0
 KZ9  CONST_19  HAL  NAL  CAN  NAK   180.00   0.0  0
 KZ9  CONST_20  HAK  NAK  CAN  NAL   180.00   0.0  0
 KZ9  Var_01    CAI  CAM  CAP  CAS   172.88  30.0  1
 KZ9  Var_02    CAJ  CAO  CAP  CAS  -177.42  30.0  1
 KZ9  Var_03    CAH  CAI  CAM  CAP    31.96  30.0  1
 KZ9  Var_04    CAH  CAJ  CAO  CAP   -22.79  30.0  1
 KZ9  Var_05    CAN  NAK  CAO  CAP     9.40  30.0  1
 KZ9  Var_06    CAJ  CAH  CAI  CAM   -54.80  30.0  1
 KZ9  Var_07    CAO  CAJ  CAH  CAI    49.40  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
 KZ9  chir_01  CAS  CAR  CAP  NAL  negativ

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
 KZ9  plan-1  OAB  0.020
 KZ9  plan-1  CAQ  0.020
 KZ9  plan-1  CAG  0.020
 KZ9  plan-1  CAE  0.020
 KZ9  plan-1  CAD  0.020
 KZ9  plan-1  CAF  0.020
 KZ9  plan-1  CAR  0.020
 KZ9  plan-1  CAS  0.020
 KZ9  plan-1  HAG  0.020
 KZ9  plan-1  HAE  0.020
 KZ9  plan-1  HAD  0.020
 KZ9  plan-1  HAF  0.020
 KZ9  plan-2  CAP  0.020
 KZ9  plan-2  CAM  0.020
 KZ9  plan-2  OAA  0.020
 KZ9  plan-2  CAI  0.020
 KZ9  plan-3  CAS  0.020
 KZ9  plan-3  CAO  0.020
 KZ9  plan-3  NAK  0.020
 KZ9  plan-3  CAN  0.020
 KZ9  plan-3  SAC  0.020
 KZ9  plan-3  NAL  0.020
 KZ9  plan-3  HAL  0.020
 KZ9  plan-3  HAK  0.020

