# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 07:10:13 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(c(O)cc1O)c2n[nH]cc2c3c[nH]cn3
#
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
 43P  43P  4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol  ligand  34  20  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_43P
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
 43P  OAQ   O  OH1   0  -0.645  -3.3610   0.4315   0.8333
 43P  CAF   C  CR6   0   0.339  -2.1220   0.0941   1.2207
 43P  CAJ   C  CR16  0  -0.437  -1.8863   0.0104   2.5880
 43P  CAL   C  CR6   0   0.310  -0.6361  -0.3448   3.0762
 43P  OAR   O  OH1   0  -0.626  -0.5010  -0.3826   4.4180
 43P  CAM   C  CR6   0   0.007   0.4112  -0.6515   2.1984
 43P  CAS   C  CH2   0  -0.545   1.7944  -0.9998   2.6817
 43P  CAT   C  CH3   0  -0.644   2.6393   0.2413   2.9700
 43P  CAG   C  CR16  0  -0.379   0.1530  -0.5513   0.8413
 43P  CAC   C  CR6   0  -0.122  -1.0780  -0.1675   0.3106
 43P  CAB   C  CR5   0   0.390  -1.2856  -0.0444  -1.1336
 43P  NAE   N  N     0  -0.397  -2.5249   0.0217  -1.6092
 43P  NAI   N  NR15  0  -0.409  -2.4171   0.1187  -2.9251
 43P  CAK   C  CR15  0   0.016  -1.1438   0.1189  -3.3315
 43P  CAA   C  CR5   0  -0.197  -0.3548   0.0209  -2.2048
 43P  CAD   C  CR5   0   0.024   1.1054   0.0329  -2.1894
 43P  CAP   C  CR15  0  -0.113   1.9540  -0.8461  -2.8073
 43P  NAN   N  NR15  0  -0.559   3.2091  -0.4064  -2.5119
 43P  CAO   C  CR15  0   0.076   3.0856   0.6926  -1.7424
 43P  NAH   N  N     0  -0.435   1.8305   0.9905  -1.5282
 43P  HAQ   H  HOH1  0   0.470  -3.4208   0.3607  -0.1445
 43P  HAJ   H  HCR6  0   0.263  -2.6936   0.2198   3.2799
 43P  HAR   H  HOH1  0   0.474   0.3689  -0.7099   4.6704
 43P  HAS1  H  HCH2  0   0.258   2.2913  -1.6037   1.9202
 43P  HAS2  H  HCH2  0   0.234   1.7630  -1.6422   3.5684
 43P  HAT1  H  HCH3  0   0.233   3.6403  -0.0327   3.3042
 43P  HAT2  H  HCH3  0   0.228   2.7377   0.8514   2.0711
 43P  HAT3  H  HCH3  0   0.221   2.1896   0.8644   3.7447
 43P  HAG   H  HCR6  0   0.256   0.9618  -0.7850   0.1625
 43P  HAI   H  HNR5  0   0.426  -3.2439   0.1853  -3.4964
 43P  HAK   H  HCR5  0   0.298  -0.8743   0.2017  -4.3717
 43P  HAP   H  HCR5  0   0.284   1.7699  -1.7245  -3.4024
 43P  HAN   H  HNR5  0   0.422   4.0729  -0.8344  -2.8040
 43P  HAO   H  HCR5  0   0.278   3.9397   1.2372  -1.3711

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
 43P  OAQ  CAF   single    1.341  0.020  1.341
 43P  OAQ  HAQ   single    0.850  0.020  0.980
 43P  CAF  CAJ   aromatic  1.390  0.020  1.390
 43P  CAF  CAC   aromatic  1.410  0.020  1.410
 43P  CAJ  CAL   aromatic  1.388  0.020  1.388
 43P  CAJ  HAJ   single    0.930  0.020  1.080
 43P  CAL  OAR   single    1.349  0.020  1.349
 43P  CAL  CAM   aromatic  1.400  0.020  1.400
 43P  OAR  HAR   single    0.850  0.020  0.980
 43P  CAM  CAS   single    1.506  0.020  1.506
 43P  CAM  CAG   aromatic  1.385  0.020  1.385
 43P  CAS  CAT   single    1.529  0.020  1.529
 43P  CAS  HAS1  single    0.970  0.020  1.090
 43P  CAS  HAS2  single    0.970  0.020  1.090
 43P  CAT  HAT1  single    0.970  0.020  1.090
 43P  CAT  HAT2  single    0.970  0.020  1.090
 43P  CAT  HAT3  single    0.970  0.020  1.090
 43P  CAG  CAC   aromatic  1.394  0.020  1.394
 43P  CAG  HAG   single    0.930  0.020  1.080
 43P  CAC  CAB   single    1.464  0.020  1.464
 43P  CAB  NAE   aromatic  1.329  0.020  1.329
 43P  CAB  CAA   aromatic  1.421  0.020  1.421
 43P  NAE  NAI   aromatic  1.324  0.020  1.324
 43P  NAI  CAK   aromatic  1.337  0.020  1.337
 43P  NAI  HAI   single    0.860  0.020  1.020
 43P  CAK  CAA   aromatic  1.379  0.020  1.379
 43P  CAK  HAK   single    0.930  0.020  1.080
 43P  CAA  CAD   single    1.460  0.020  1.460
 43P  CAD  CAP   aromatic  1.369  0.020  1.369
 43P  CAD  NAH   aromatic  1.371  0.020  1.371
 43P  CAP  NAN   aromatic  1.362  0.020  1.362
 43P  CAP  HAP   single    0.930  0.020  1.080
 43P  NAN  CAO   aromatic  1.347  0.020  1.347
 43P  NAN  HAN   single    0.860  0.020  1.020
 43P  CAO  NAH   aromatic  1.308  0.020  1.308
 43P  CAO  HAO   single    0.930  0.020  1.080

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
 43P  HAQ   OAQ  CAF   109.01  3.000
 43P  CAC   CAF  CAJ   119.89  3.000
 43P  CAC   CAF  OAQ   122.98  3.000
 43P  CAJ   CAF  OAQ   117.12  3.000
 43P  HAJ   CAJ  CAL   119.72  3.000
 43P  HAJ   CAJ  CAF   119.35  3.000
 43P  CAL   CAJ  CAF   120.93  3.000
 43P  CAM   CAL  OAR   122.84  3.000
 43P  CAM   CAL  CAJ   120.60  3.000
 43P  OAR   CAL  CAJ   116.56  3.000
 43P  HAR   OAR  CAL   111.14  3.000
 43P  CAG   CAM  CAS   120.16  3.000
 43P  CAG   CAM  CAL   117.31  3.000
 43P  CAS   CAM  CAL   122.43  3.000
 43P  HAS2  CAS  HAS1  104.67  3.000
 43P  HAS2  CAS  CAT   109.83  3.000
 43P  HAS1  CAS  CAT   109.22  3.000
 43P  HAS2  CAS  CAM   111.66  3.000
 43P  HAS1  CAS  CAM   108.79  3.000
 43P  CAT   CAS  CAM   112.35  3.000
 43P  HAT3  CAT  HAT2  107.63  3.000
 43P  HAT3  CAT  HAT1  107.71  3.000
 43P  HAT2  CAT  HAT1  108.08  3.000
 43P  HAT3  CAT  CAS   111.70  3.000
 43P  HAT2  CAT  CAS   110.40  3.000
 43P  HAT1  CAT  CAS   111.17  3.000
 43P  HAG   CAG  CAC   118.73  3.000
 43P  HAG   CAG  CAM   117.39  3.000
 43P  CAC   CAG  CAM   123.88  3.000
 43P  CAB   CAC  CAG   121.58  3.000
 43P  CAB   CAC  CAF   121.08  3.000
 43P  CAG   CAC  CAF   117.34  3.000
 43P  CAA   CAB  NAE   109.81  3.000
 43P  CAA   CAB  CAC   130.90  3.000
 43P  NAE   CAB  CAC   119.30  3.000
 43P  NAI   NAE  CAB   106.46  3.000
 43P  HAI   NAI  CAK   127.56  3.000
 43P  HAI   NAI  NAE   120.12  3.000
 43P  CAK   NAI  NAE   112.32  3.000
 43P  HAK   CAK  CAA   130.62  3.000
 43P  HAK   CAK  NAI   122.12  3.000
 43P  CAA   CAK  NAI   107.25  3.000
 43P  CAD   CAA  CAK   125.46  3.000
 43P  CAD   CAA  CAB   130.36  3.000
 43P  CAK   CAA  CAB   104.15  3.000
 43P  NAH   CAD  CAP   109.77  3.000
 43P  NAH   CAD  CAA   122.66  3.000
 43P  CAP   CAD  CAA   127.57  3.000
 43P  HAP   CAP  NAN   122.72  3.000
 43P  HAP   CAP  CAD   131.85  3.000
 43P  NAN   CAP  CAD   105.42  3.000
 43P  HAN   NAN  CAO   126.22  3.000
 43P  HAN   NAN  CAP   126.16  3.000
 43P  CAO   NAN  CAP   107.62  3.000
 43P  HAO   CAO  NAH   126.04  3.000
 43P  HAO   CAO  NAN   122.40  3.000
 43P  NAH   CAO  NAN   111.56  3.000
 43P  CAO   NAH  CAD   105.64  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
 43P  CONST_01  CAM   CAL  CAJ  CAF     0.00   0.0  0
 43P  CONST_02  CAM   CAG  CAC  CAF     0.00   0.0  0
 43P  CONST_03  NAE   CAB  CAC  CAF     0.00   0.0  0
 43P  CONST_04  CAA   CAB  CAC  CAF   180.00   0.0  0
 43P  CONST_05  CAG   CAC  CAF  CAJ     0.00   0.0  0
 43P  CONST_06  CAB   CAC  CAF  CAJ   180.00   0.0  0
 43P  CONST_07  CAG   CAM  CAL  CAJ     0.00   0.0  0
 43P  CONST_08  CAC   CAF  CAJ  CAL     0.00   0.0  0
 43P  CONST_09  CAC   CAG  CAM  CAL     0.00   0.0  0
 43P  CONST_10  CAB   CAC  CAG  CAM   180.00   0.0  0
 43P  CONST_13  NAI   NAE  CAB  CAC   180.00   0.0  0
 43P  CONST_14  CAK   CAA  CAB  CAC   180.00   0.0  0
 43P  CONST_15  CAD   CAA  CAB  CAC     0.00   0.0  0
 43P  CONST_16  CAK   NAI  NAE  CAB     0.00   0.0  0
 43P  CONST_17  NAI   CAK  CAA  CAB     0.00   0.0  0
 43P  CONST_20  CAK   CAA  CAB  NAE     0.00   0.0  0
 43P  CONST_21  CAD   CAA  CAB  NAE   180.00   0.0  0
 43P  CONST_22  CAA   CAK  NAI  NAE     0.00   0.0  0
 43P  CONST_23  CAA   CAB  NAE  NAI     0.00   0.0  0
 43P  CONST_24  CAD   CAA  CAK  NAI   180.00   0.0  0
 43P  CONST_27  NAN   CAP  CAD  CAA   180.00   0.0  0
 43P  CONST_28  CAO   NAH  CAD  CAA   180.00   0.0  0
 43P  CONST_29  CAO   NAN  CAP  CAD     0.00   0.0  0
 43P  CONST_30  NAN   CAO  NAH  CAD     0.00   0.0  0
 43P  CONST_31  CAO   NAH  CAD  CAP     0.00   0.0  0
 43P  CONST_32  NAH   CAO  NAN  CAP     0.00   0.0  0
 43P  CONST_33  NAH   CAD  CAP  NAN     0.00   0.0  0
 43P  CONST_34  CAL   CAJ  CAF  OAQ   180.00   0.0  0
 43P  CONST_35  CAG   CAC  CAF  OAQ   180.00   0.0  0
 43P  CONST_36  CAB   CAC  CAF  OAQ     0.00   0.0  0
 43P  CONST_37  OAR   CAL  CAJ  CAF   180.00   0.0  0
 43P  CONST_38  CAS   CAM  CAL  CAJ   180.00   0.0  0
 43P  CONST_39  CAG   CAM  CAL  OAR   180.00   0.0  0
 43P  CONST_40  CAC   CAG  CAM  CAS   180.00   0.0  0
 43P  CONST_41  HAG   CAG  CAC  CAF   180.00   0.0  0
 43P  CONST_42  HAJ   CAJ  CAL  CAM   180.00   0.0  0
 43P  CONST_43  HAI   NAI  NAE  CAB   180.00   0.0  0
 43P  CONST_44  HAK   CAK  CAA  CAB   180.00   0.0  0
 43P  CONST_45  HAP   CAP  CAD  CAA     0.00   0.0  0
 43P  CONST_46  HAN   NAN  CAP  CAD   180.00   0.0  0
 43P  CONST_47  HAO   CAO  NAH  CAD   180.00   0.0  0
 43P  Var_01    CAT   CAS  CAM  CAL   -83.62  30.0  2
 43P  Var_02    HAT1  CAT  CAS  CAM  -179.17  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
 43P  plan-1  CAC  0.020
 43P  plan-1  CAB  0.020
 43P  plan-1  NAE  0.020
 43P  plan-1  NAI  0.020
 43P  plan-1  CAK  0.020
 43P  plan-1  CAA  0.020
 43P  plan-1  CAD  0.020
 43P  plan-1  HAI  0.020
 43P  plan-1  HAK  0.020
 43P  plan-2  CAA  0.020
 43P  plan-2  CAD  0.020
 43P  plan-2  CAP  0.020
 43P  plan-2  NAN  0.020
 43P  plan-2  CAO  0.020
 43P  plan-2  NAH  0.020
 43P  plan-2  HAP  0.020
 43P  plan-2  HAN  0.020
 43P  plan-2  HAO  0.020
 43P  plan-3  OAQ  0.020
 43P  plan-3  CAF  0.020
 43P  plan-3  CAJ  0.020
 43P  plan-3  CAL  0.020
 43P  plan-3  OAR  0.020
 43P  plan-3  CAM  0.020
 43P  plan-3  CAS  0.020
 43P  plan-3  CAG  0.020
 43P  plan-3  CAC  0.020
 43P  plan-3  CAB  0.020
 43P  plan-3  HAJ  0.020
 43P  plan-3  HAG  0.020

