# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:02:31 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)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
 HIZ  HIZ  1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea  ligand  46  28  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HIZ
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
 HIZ  NAA   N   NH2   0  -0.772   3.7693  -1.3929   1.8388
 HIZ  OAB   O   O     0  -0.486  -2.7060  -1.5755  -0.4812
 HIZ  CLAD  CL  CL    0  -0.087  -7.6570   2.9379   0.0366
 HIZ  CAE   C   CR16  0  -0.265  10.1361   1.1945   0.0138
 HIZ  CAF   C   CR16  0  -0.243   9.5790   0.6957  -1.1569
 HIZ  CAG   C   CR16  0  -0.243   9.3118   1.7293   0.9955
 HIZ  CAH   C   CR16  0  -0.295   8.2035   0.7309  -1.3409
 HIZ  CAI   C   CR16  0  -0.296   7.9366   1.7629   0.8063
 HIZ  CAJ   C   CR16  0  -0.412  -6.8252  -0.9496   0.1147
 HIZ  CAK   C   CR16  0  -0.271  -5.4565  -0.9718   0.3300
 HIZ  CAL   C   CR15  0  -0.581   1.5476  -2.5915  -0.6783
 HIZ  CAM   C   CR16  0  -0.287  -5.4318   1.4354   0.3439
 HIZ  CAN   C   CH2   0  -0.207   5.8804   1.2626  -0.5509
 HIZ  CAO   C   CH2   0  -0.103   3.9811  -0.0543  -0.1923
 HIZ  NAP   N   N     0  -0.445   1.1231  -0.6973   0.5515
 HIZ  NAQ   N   NH1   0  -0.786  -3.3724   0.2767   0.6836
 HIZ  OAS   O   O2    0  -0.479   5.3731   0.0484  -0.0449
 HIZ  SAT   S   S2    0   0.221  -0.1704  -2.4604  -0.7906
 HIZ  CAU   C   C     0   0.756  -2.4509  -0.5988   0.1995
 HIZ  CAV   C   CR6   0   0.084   7.3690   1.2668  -0.3639
 HIZ  CAW   C   CR6   0   0.597  -7.4913   0.2545   0.0263
 HIZ  CAX   C   CR6   0   0.360  -4.7491   0.2247   0.4364
 HIZ  CAY   C   CR6   0  -0.217  -6.8016   1.4479   0.1477
 HIZ  CAZ   C   CR5   0   0.359   2.0539  -1.5793   0.0642
 HIZ  CBA   C   CR5   0   0.292  -0.0705  -1.0324   0.1842
 HIZ  CBB   C   CH1   0  -0.237   3.5036  -1.3697   0.4094
 HIZ  HNAA  H   HNH2  0   0.341   3.1776  -0.7109   2.3001
 HIZ  HNAB  H   HNH2  0   0.349   3.5032  -2.2933   2.2183
 HIZ  HAE   H   HCR6  0   0.257  11.2085   1.1707   0.1588
 HIZ  HAF   H   HCR6  0   0.256  10.2154   0.2813  -1.9283
 HIZ  HAG   H   HCR6  0   0.256   9.7401   2.1231   1.9082
 HIZ  HAH   H   HCR6  0   0.251   7.7745   0.3433  -2.2574
 HIZ  HAI   H   HCR6  0   0.251   7.3005   2.1865   1.5748
 HIZ  HAJ   H   HCR6  0   0.296  -7.3785  -1.8756   0.0297
 HIZ  HAK   H   HCR6  0   0.287  -4.9597  -1.9239   0.4264
 HIZ  HAL   H   HCR5  0   0.297   2.0790  -3.3987  -1.1577
 HIZ  HAM   H   HCR6  0   0.302  -4.8956   2.3724   0.4230
 HIZ  HAN   H   HCH2  0   0.212   5.6336   1.3733  -1.6160
 HIZ  HANA  H   HCH2  0   0.214   5.4277   2.1166  -0.0289
 HIZ  HAO   H   HCH2  0   0.198   3.4684   0.7842   0.3031
 HIZ  HAOA  H   HCH2  0   0.207   3.6983  -0.0168  -1.2540
 HIZ  HNAQ  H   HNH1  0   0.422  -3.0366   1.1225   1.1200
 HIZ  HNAR  H   HNH1  0   0.428  -0.9585   0.5180   1.1243
 HIZ  HBB   H   HCH1  0   0.250   4.0730  -2.1812  -0.0538
 HIZ  NAR   N   NH1   0  -0.738  -1.1629  -0.2921   0.5558
 HIZ  FAC   F   F     0  -0.295  -8.8120   0.2775  -0.1691

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
 HIZ  NAA  CBB   single    1.454  0.020  1.454
 HIZ  NAA  HNAA  single    0.890  0.020  1.040
 HIZ  NAA  HNAB  single    0.890  0.020  1.040
 HIZ  CAU  OAB   double    1.218  0.020  1.218
 HIZ  FAC  CAW   single    1.335  0.020  1.335
 HIZ  CAY  CLAD  single    1.722  0.020  1.722
 HIZ  CAF  CAE   aromatic  1.389  0.020  1.389
 HIZ  CAE  CAG   aromatic  1.389  0.020  1.389
 HIZ  CAE  HAE   single    0.930  0.020  1.080
 HIZ  CAH  CAF   aromatic  1.388  0.020  1.388
 HIZ  CAF  HAF   single    0.930  0.020  1.080
 HIZ  CAI  CAG   aromatic  1.389  0.020  1.389
 HIZ  CAG  HAG   single    0.930  0.020  1.080
 HIZ  CAH  CAV   aromatic  1.392  0.020  1.392
 HIZ  CAH  HAH   single    0.930  0.020  1.080
 HIZ  CAV  CAI   aromatic  1.392  0.020  1.392
 HIZ  CAI  HAI   single    0.930  0.020  1.080
 HIZ  CAJ  CAK   aromatic  1.386  0.020  1.386
 HIZ  CAJ  CAW   aromatic  1.379  0.020  1.379
 HIZ  CAJ  HAJ   single    0.930  0.020  1.080
 HIZ  CAK  CAX   aromatic  1.394  0.020  1.394
 HIZ  CAK  HAK   single    0.930  0.020  1.080
 HIZ  CAZ  CAL   aromatic  1.354  0.020  1.354
 HIZ  CAL  SAT   aromatic  1.727  0.020  1.727
 HIZ  CAL  HAL   single    0.930  0.020  1.080
 HIZ  CAX  CAM   aromatic  1.393  0.020  1.393
 HIZ  CAY  CAM   aromatic  1.384  0.020  1.384
 HIZ  CAM  HAM   single    0.930  0.020  1.080
 HIZ  OAS  CAN   single    1.410  0.020  1.410
 HIZ  CAN  CAV   single    1.500  0.020  1.500
 HIZ  CAN  HAN   single    0.970  0.020  1.090
 HIZ  CAN  HANA  single    0.970  0.020  1.090
 HIZ  CBB  CAO   single    1.523  0.020  1.523
 HIZ  CAO  OAS   single    1.404  0.020  1.404
 HIZ  CAO  HAO   single    0.970  0.020  1.090
 HIZ  CAO  HAOA  single    0.970  0.020  1.090
 HIZ  NAP  CBA   aromatic  1.293  0.020  1.293
 HIZ  NAP  CAZ   aromatic  1.372  0.020  1.372
 HIZ  NAQ  CAX   single    1.400  0.020  1.400
 HIZ  NAQ  CAU   single    1.360  0.020  1.360
 HIZ  NAQ  HNAQ  single    0.860  0.020  1.020
 HIZ  NAR  CAU   single    1.371  0.020  1.371
 HIZ  NAR  CBA   single    1.371  0.020  1.371
 HIZ  NAR  HNAR  single    0.860  0.020  1.020
 HIZ  CBA  SAT   aromatic  1.732  0.020  1.732
 HIZ  CAW  CAY   aromatic  1.384  0.020  1.384
 HIZ  CBB  CAZ   single    1.505  0.020  1.505
 HIZ  CBB  HBB   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
 HIZ  HNAB  NAA  HNAA  105.92  3.000
 HIZ  HNAB  NAA  CBB   109.54  3.000
 HIZ  HNAA  NAA  CBB   109.26  3.000
 HIZ  HAE   CAE  CAG   120.12  3.000
 HIZ  HAE   CAE  CAF   120.15  3.000
 HIZ  CAG   CAE  CAF   119.73  3.000
 HIZ  HAF   CAF  CAH   119.85  3.000
 HIZ  HAF   CAF  CAE   120.15  3.000
 HIZ  CAH   CAF  CAE   120.00  3.000
 HIZ  HAG   CAG  CAI   119.87  3.000
 HIZ  HAG   CAG  CAE   120.08  3.000
 HIZ  CAI   CAG  CAE   120.05  3.000
 HIZ  HAH   CAH  CAV   119.60  3.000
 HIZ  HAH   CAH  CAF   119.69  3.000
 HIZ  CAV   CAH  CAF   120.71  3.000
 HIZ  HAI   CAI  CAV   119.74  3.000
 HIZ  HAI   CAI  CAG   119.61  3.000
 HIZ  CAV   CAI  CAG   120.65  3.000
 HIZ  HAJ   CAJ  CAW   119.69  3.000
 HIZ  HAJ   CAJ  CAK   120.24  3.000
 HIZ  CAW   CAJ  CAK   120.07  3.000
 HIZ  HAK   CAK  CAX   121.15  3.000
 HIZ  HAK   CAK  CAJ   118.89  3.000
 HIZ  CAX   CAK  CAJ   119.96  3.000
 HIZ  HAL   CAL  CAZ   128.25  3.000
 HIZ  HAL   CAL  SAT   121.20  3.000
 HIZ  CAZ   CAL  SAT   110.55  3.000
 HIZ  HAM   CAM  CAY   119.53  3.000
 HIZ  HAM   CAM  CAX   120.32  3.000
 HIZ  CAY   CAM  CAX   120.15  3.000
 HIZ  HANA  CAN  HAN   106.84  3.000
 HIZ  HANA  CAN  CAV   110.33  3.000
 HIZ  HAN   CAN  CAV   110.08  3.000
 HIZ  HANA  CAN  OAS   110.53  3.000
 HIZ  HAN   CAN  OAS   110.72  3.000
 HIZ  CAV   CAN  OAS   108.34  3.000
 HIZ  HAOA  CAO  HAO   106.79  3.000
 HIZ  HAOA  CAO  CBB   109.29  3.000
 HIZ  HAO   CAO  CBB   109.52  3.000
 HIZ  HAOA  CAO  OAS   110.74  3.000
 HIZ  HAO   CAO  OAS   111.03  3.000
 HIZ  CBB   CAO  OAS   109.42  3.000
 HIZ  CBA   NAP  CAZ   111.02  3.000
 HIZ  HNAQ  NAQ  CAX   115.78  3.000
 HIZ  HNAQ  NAQ  CAU   117.90  3.000
 HIZ  CAX   NAQ  CAU   125.42  3.000
 HIZ  CAO   OAS  CAN   112.47  3.000
 HIZ  CBA   SAT  CAL    88.20  3.000
 HIZ  NAR   CAU  NAQ   113.57  3.000
 HIZ  NAR   CAU  OAB   121.44  3.000
 HIZ  NAQ   CAU  OAB   124.99  3.000
 HIZ  CAN   CAV  CAI   120.69  3.000
 HIZ  CAN   CAV  CAH   120.41  3.000
 HIZ  CAI   CAV  CAH   118.86  3.000
 HIZ  CAY   CAW  CAJ   120.45  3.000
 HIZ  CAY   CAW  FAC   119.40  3.000
 HIZ  CAJ   CAW  FAC   120.15  3.000
 HIZ  NAQ   CAX  CAM   117.48  3.000
 HIZ  NAQ   CAX  CAK   122.99  3.000
 HIZ  CAM   CAX  CAK   119.49  3.000
 HIZ  CAW   CAY  CAM   119.87  3.000
 HIZ  CAW   CAY  CLAD  119.55  3.000
 HIZ  CAM   CAY  CLAD  120.58  3.000
 HIZ  CBB   CAZ  NAP   118.85  3.000
 HIZ  CBB   CAZ  CAL   126.18  3.000
 HIZ  NAP   CAZ  CAL   114.96  3.000
 HIZ  SAT   CBA  NAR   123.49  3.000
 HIZ  SAT   CBA  NAP   115.27  3.000
 HIZ  NAR   CBA  NAP   121.24  3.000
 HIZ  HBB   CBB  CAZ   107.51  3.000
 HIZ  HBB   CBB  CAO   108.07  3.000
 HIZ  CAZ   CBB  CAO   109.37  3.000
 HIZ  HBB   CBB  NAA   108.01  3.000
 HIZ  CAZ   CBB  NAA   113.53  3.000
 HIZ  CAO   CBB  NAA   110.17  3.000
 HIZ  HNAR  NAR  CBA   115.10  3.000
 HIZ  HNAR  NAR  CAU   121.03  3.000
 HIZ  CBA   NAR  CAU   123.87  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
 HIZ  CONST_01  CAV   CAH  CAF  CAE      0.00   0.0  0
 HIZ  CONST_02  CAV   CAI  CAG  CAE      0.00   0.0  0
 HIZ  CONST_03  CAI   CAG  CAE  CAF      0.00   0.0  0
 HIZ  CONST_04  CAI   CAV  CAH  CAF      0.00   0.0  0
 HIZ  CONST_05  CAH   CAF  CAE  CAG      0.00   0.0  0
 HIZ  CONST_06  CAH   CAV  CAI  CAG      0.00   0.0  0
 HIZ  CONST_07  CAM   CAX  CAK  CAJ      0.00   0.0  0
 HIZ  CONST_08  CAM   CAY  CAW  CAJ      0.00   0.0  0
 HIZ  CONST_09  CAY   CAW  CAJ  CAK      0.00   0.0  0
 HIZ  CONST_10  CAY   CAM  CAX  CAK      0.00   0.0  0
 HIZ  CONST_11  CBA   NAP  CAZ  CAL      0.00   0.0  0
 HIZ  CONST_12  NAP   CBA  SAT  CAL      0.00   0.0  0
 HIZ  CONST_13  SAT   CAL  CAZ  NAP      0.00   0.0  0
 HIZ  CONST_14  CAZ   NAP  CBA  SAT      0.00   0.0  0
 HIZ  CONST_15  CAX   CAK  CAJ  CAW      0.00   0.0  0
 HIZ  CONST_16  CAX   CAM  CAY  CAW      0.00   0.0  0
 HIZ  CONST_17  CBA   SAT  CAL  CAZ      0.00   0.0  0
 HIZ  CONST_18  CAK   CAJ  CAW  FAC    180.00   0.0  0
 HIZ  CONST_19  CAM   CAY  CAW  FAC    180.00   0.0  0
 HIZ  CONST_20  CAX   CAM  CAY  CLAD   180.00   0.0  0
 HIZ  CONST_21  CAJ   CAW  CAY  CLAD   180.00   0.0  0
 HIZ  CONST_22  CAN   CAV  CAH  CAF    180.00   0.0  0
 HIZ  CONST_23  CAN   CAV  CAI  CAG    180.00   0.0  0
 HIZ  CONST_24  NAQ   CAX  CAK  CAJ    180.00   0.0  0
 HIZ  CONST_25  NAR   CBA  SAT  CAL    180.00   0.0  0
 HIZ  CONST_26  CAY   CAM  CAX  NAQ    180.00   0.0  0
 HIZ  CONST_27  CAZ   NAP  CBA  NAR    180.00   0.0  0
 HIZ  CONST_28  CBB   CAZ  CAL  SAT    180.00   0.0  0
 HIZ  CONST_29  CBB   CAZ  NAP  CBA    180.00   0.0  0
 HIZ  CONST_30  HAH   CAH  CAF  CAE    180.00   0.0  0
 HIZ  CONST_31  HAI   CAI  CAG  CAE    180.00   0.0  0
 HIZ  CONST_32  HAG   CAG  CAE  CAF    180.00   0.0  0
 HIZ  CONST_33  HAF   CAF  CAE  CAG    180.00   0.0  0
 HIZ  CONST_34  HAE   CAE  CAF  CAH    180.00   0.0  0
 HIZ  CONST_35  HAM   CAM  CAX  CAK    180.00   0.0  0
 HIZ  CONST_36  HAK   CAK  CAX  CAM    180.00   0.0  0
 HIZ  CONST_37  HAL   CAL  CAZ  NAP    180.00   0.0  0
 HIZ  CONST_38  HAJ   CAJ  CAK  CAX    180.00   0.0  0
 HIZ  CONST_41  CAU   NAR  CBA  NAP    180.00   0.0  0
 HIZ  CONST_42  CAU   NAR  CBA  SAT      0.00   0.0  0
 HIZ  CONST_44  HNAR  NAR  CBA  NAP      0.00   0.0  0
 HIZ  CONST_45  CAX   NAQ  CAU  OAB      0.00   0.0  0
 HIZ  CONST_46  CBA   NAR  CAU  OAB      0.00   0.0  0
 HIZ  CONST_47  CBA   NAR  CAU  NAQ    180.00   0.0  0
 HIZ  CONST_48  CAX   NAQ  CAU  NAR    180.00   0.0  0
 HIZ  Var_01    OAS   CAN  CAV  CAH     88.37  30.0  2
 HIZ  Var_02    CAV   CAN  OAS  CAO   -179.24  30.0  3
 HIZ  Var_03    CBB   CAO  OAS  CAN   -178.45  30.0  2

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
 HIZ  chir_01  CBB  NAA  CAO  CAZ  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
 HIZ  plan-1  CAL   0.020
 HIZ  plan-1  NAP   0.020
 HIZ  plan-1  SAT   0.020
 HIZ  plan-1  CAZ   0.020
 HIZ  plan-1  CBA   0.020
 HIZ  plan-1  CBB   0.020
 HIZ  plan-1  HAL   0.020
 HIZ  plan-1  NAR   0.020
 HIZ  plan-2  CAE   0.020
 HIZ  plan-2  CAF   0.020
 HIZ  plan-2  CAG   0.020
 HIZ  plan-2  CAH   0.020
 HIZ  plan-2  CAI   0.020
 HIZ  plan-2  CAN   0.020
 HIZ  plan-2  CAV   0.020
 HIZ  plan-2  HAE   0.020
 HIZ  plan-2  HAF   0.020
 HIZ  plan-2  HAG   0.020
 HIZ  plan-2  HAH   0.020
 HIZ  plan-2  HAI   0.020
 HIZ  plan-3  CLAD  0.020
 HIZ  plan-3  CAJ   0.020
 HIZ  plan-3  CAK   0.020
 HIZ  plan-3  CAM   0.020
 HIZ  plan-3  NAQ   0.020
 HIZ  plan-3  CAW   0.020
 HIZ  plan-3  CAX   0.020
 HIZ  plan-3  CAY   0.020
 HIZ  plan-3  HAJ   0.020
 HIZ  plan-3  HAK   0.020
 HIZ  plan-3  HAM   0.020
 HIZ  plan-3  FAC   0.020
 HIZ  plan-4  OAB   0.020
 HIZ  plan-4  NAQ   0.020
 HIZ  plan-4  CAU   0.020
 HIZ  plan-4  CAX   0.020
 HIZ  plan-4  CBA   0.020
 HIZ  plan-4  HNAQ  0.020
 HIZ  plan-4  HNAR  0.020
 HIZ  plan-4  NAR   0.020

