# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 10:33:03 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1n(nc2ccc(O)cc12)c3ccc(O)cc3
#
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
 EI1  EI1  3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol  ligand  33  19  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EI1
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
 EI1  CAA   C  CH3   0  -0.662   0.1759  -2.5019   1.9903
 EI1  CAK   C  CH2   0  -0.538   0.0276  -2.2103   0.4968
 EI1  CAP   C  CR5   0   0.407   0.4975  -0.8491   0.1174
 EI1  CAR   C  CR56  0  -0.152   1.8008  -0.3811  -0.0335
 EI1  CAJ   C  CR16  0  -0.453   3.0769  -0.9661   0.1249
 EI1  CAN   C  CR6   0   0.360   4.1705  -0.1839  -0.1340
 EI1  OAC   O  OH1   0  -0.644   5.4043  -0.7220   0.0114
 EI1  CAH   C  CR16  0  -0.385   4.0242   1.1746  -0.5497
 EI1  CAI   C  CR16  0  -0.280   2.7985   1.7531  -0.7096
 EI1  CAQ   C  CR56  0   0.248   1.6535   0.9662  -0.4503
 EI1  NAL   N  N     0  -0.333   0.3680   1.3099  -0.5428
 EI1  NAS   N  NR5   0  -0.434  -0.2918   0.2055  -0.1925
 EI1  CAO   C  CR6   0   0.279  -1.7082   0.2342  -0.2129
 EI1  CAF   C  CR16  0  -0.261  -2.4422  -0.1491   0.9019
 EI1  CAD   C  CR16  0  -0.340  -3.8252  -0.1187   0.8704
 EI1  CAM   C  CR6   0   0.365  -4.4885   0.3152  -0.2756
 EI1  OAB   O  OH1   0  -0.626  -5.8323   0.3329  -0.2545
 EI1  CAE   C  CR16  0  -0.384  -3.7480   0.7144  -1.3870
 EI1  CAG   C  CR16  0  -0.256  -2.3650   0.6704  -1.3551
 EI1  HAA1  H  HCH3  0   0.232  -0.4326  -1.8281   2.5937
 EI1  HAA2  H  HCH3  0   0.240  -0.1365  -3.5223   2.2107
 EI1  HAA3  H  HCH3  0   0.234   1.2113  -2.3912   2.3135
 EI1  HAK1  H  HCH2  0   0.264   0.6169  -2.9371  -0.0674
 EI1  HAK2  H  HCH2  0   0.263  -1.0085  -2.3570   0.1873
 EI1  HAJ   H  HCR6  0   0.253   3.1947  -1.9956   0.4411
 EI1  HOAC  H  HOH1  0   0.472   6.0824  -0.0650  -0.1773
 EI1  HAH   H  HCR6  0   0.272   4.9170   1.7591  -0.7440
 EI1  HAI   H  HCR6  0   0.264   2.7082   2.7839  -1.0266
 EI1  HAF   H  HCR6  0   0.283  -1.9415  -0.4606   1.8090
 EI1  HAD   H  HCR6  0   0.274  -4.3925  -0.4194   1.7418
 EI1  HOAB  H  HOH1  0   0.478  -6.1808   0.6580  -1.0923
 EI1  HAE   H  HCR6  0   0.281  -4.2494   1.0570  -2.2844
 EI1  HAG   H  HCR6  0   0.277  -1.7992   0.9757  -2.2250

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
 EI1  CAA  CAK   single    1.529  0.020  1.529
 EI1  CAA  HAA1  single    0.970  0.020  1.090
 EI1  CAA  HAA2  single    0.970  0.020  1.090
 EI1  CAA  HAA3  single    0.970  0.020  1.090
 EI1  CAK  CAP   single    1.489  0.020  1.489
 EI1  CAK  HAK1  single    0.970  0.020  1.090
 EI1  CAK  HAK2  single    0.970  0.020  1.090
 EI1  CAP  NAS   aromatic  1.353  0.020  1.353
 EI1  CAP  CAR   aromatic  1.393  0.020  1.393
 EI1  CAR  CAQ   aromatic  1.418  0.020  1.418
 EI1  CAR  CAJ   aromatic  1.413  0.020  1.413
 EI1  CAJ  CAN   aromatic  1.369  0.020  1.369
 EI1  CAJ  HAJ   single    0.930  0.020  1.080
 EI1  CAN  CAH   aromatic  1.428  0.020  1.428
 EI1  CAN  OAC   single    1.354  0.020  1.354
 EI1  OAC  HOAC  single    0.850  0.020  0.980
 EI1  CAH  CAI   aromatic  1.365  0.020  1.365
 EI1  CAH  HAH   single    0.930  0.020  1.080
 EI1  CAI  CAQ   aromatic  1.413  0.020  1.413
 EI1  CAI  HAI   single    0.930  0.020  1.080
 EI1  CAQ  NAL   aromatic  1.334  0.020  1.334
 EI1  NAL  NAS   aromatic  1.333  0.020  1.333
 EI1  NAS  CAO   single    1.417  0.020  1.417
 EI1  CAO  CAF   aromatic  1.389  0.020  1.389
 EI1  CAO  CAG   aromatic  1.388  0.020  1.388
 EI1  CAF  CAD   aromatic  1.384  0.020  1.384
 EI1  CAF  HAF   single    0.930  0.020  1.080
 EI1  CAD  CAM   aromatic  1.393  0.020  1.393
 EI1  CAD  HAD   single    0.930  0.020  1.080
 EI1  CAM  OAB   single    1.344  0.020  1.344
 EI1  CAM  CAE   aromatic  1.394  0.020  1.394
 EI1  OAB  HOAB  single    0.850  0.020  0.980
 EI1  CAE  CAG   aromatic  1.384  0.020  1.384
 EI1  CAE  HAE   single    0.930  0.020  1.080
 EI1  CAG  HAG   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
 EI1  HAA3  CAA  HAA2  107.91  3.000
 EI1  HAA3  CAA  HAA1  107.65  3.000
 EI1  HAA2  CAA  HAA1  107.87  3.000
 EI1  HAA3  CAA  CAK   111.24  3.000
 EI1  HAA2  CAA  CAK   110.38  3.000
 EI1  HAA1  CAA  CAK   111.63  3.000
 EI1  HAK2  CAK  HAK1  106.04  3.000
 EI1  HAK2  CAK  CAP   110.50  3.000
 EI1  HAK1  CAK  CAP   107.83  3.000
 EI1  HAK2  CAK  CAA   110.09  3.000
 EI1  HAK1  CAK  CAA   108.98  3.000
 EI1  CAP   CAK  CAA   113.11  3.000
 EI1  NAS   CAP  CAR   105.02  3.000
 EI1  CAR   CAP  CAK   129.05  3.000
 EI1  NAS   CAP  CAK   125.92  3.000
 EI1  CAQ   CAR  CAJ   121.35  3.000
 EI1  CAJ   CAR  CAP   133.94  3.000
 EI1  CAQ   CAR  CAP   104.71  3.000
 EI1  HAJ   CAJ  CAN   120.75  3.000
 EI1  HAJ   CAJ  CAR   121.63  3.000
 EI1  CAN   CAJ  CAR   117.63  3.000
 EI1  CAH   CAN  OAC   120.18  3.000
 EI1  OAC   CAN  CAJ   118.72  3.000
 EI1  CAH   CAN  CAJ   121.10  3.000
 EI1  HOAC  OAC  CAN   110.46  3.000
 EI1  HAH   CAH  CAI   119.33  3.000
 EI1  HAH   CAH  CAN   118.71  3.000
 EI1  CAI   CAH  CAN   121.96  3.000
 EI1  HAI   CAI  CAQ   121.10  3.000
 EI1  HAI   CAI  CAH   120.87  3.000
 EI1  CAQ   CAI  CAH   118.04  3.000
 EI1  NAL   CAQ  CAI   128.65  3.000
 EI1  NAL   CAQ  CAR   111.43  3.000
 EI1  CAI   CAQ  CAR   119.92  3.000
 EI1  NAS   NAL  CAQ   104.20  3.000
 EI1  CAO   NAS  NAL   118.30  3.000
 EI1  CAO   NAS  CAP   127.03  3.000
 EI1  NAL   NAS  CAP   114.65  3.000
 EI1  CAG   CAO  CAF   119.82  3.000
 EI1  CAG   CAO  NAS   119.43  3.000
 EI1  CAF   CAO  NAS   120.74  3.000
 EI1  HAF   CAF  CAD   119.20  3.000
 EI1  HAF   CAF  CAO   120.53  3.000
 EI1  CAD   CAF  CAO   120.26  3.000
 EI1  HAD   CAD  CAM   119.95  3.000
 EI1  HAD   CAD  CAF   119.96  3.000
 EI1  CAM   CAD  CAF   120.09  3.000
 EI1  CAE   CAM  OAB   122.68  3.000
 EI1  CAE   CAM  CAD   119.48  3.000
 EI1  OAB   CAM  CAD   117.84  3.000
 EI1  HOAB  OAB  CAM   110.63  3.000
 EI1  HAE   CAE  CAG   119.44  3.000
 EI1  HAE   CAE  CAM   120.33  3.000
 EI1  CAG   CAE  CAM   120.23  3.000
 EI1  HAG   CAG  CAE   119.68  3.000
 EI1  HAG   CAG  CAO   120.20  3.000
 EI1  CAE   CAG  CAO   120.12  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
 EI1  CONST_01  CAQ   NAL  NAS  CAP     0.00   0.0  0
 EI1  CONST_04  CAI   CAQ  CAR  CAP   180.00   0.0  0
 EI1  CONST_05  NAL   CAQ  CAR  CAP     0.00   0.0  0
 EI1  CONST_06  CAN   CAJ  CAR  CAP   180.00   0.0  0
 EI1  CONST_07  NAL   NAS  CAP  CAR     0.00   0.0  0
 EI1  CONST_08  CAO   NAS  CAP  CAR   180.00   0.0  0
 EI1  CONST_09  CAH   CAI  CAQ  CAR     0.00   0.0  0
 EI1  CONST_10  NAS   NAL  CAQ  CAR     0.00   0.0  0
 EI1  CONST_11  CAH   CAN  CAJ  CAR     0.00   0.0  0
 EI1  CONST_12  NAS   CAP  CAR  CAJ   180.00   0.0  0
 EI1  CONST_13  CAI   CAQ  CAR  CAJ     0.00   0.0  0
 EI1  CONST_14  NAL   CAQ  CAR  CAJ   180.00   0.0  0
 EI1  CONST_15  CAI   CAH  CAN  CAJ     0.00   0.0  0
 EI1  CONST_16  CAQ   CAR  CAJ  CAN     0.00   0.0  0
 EI1  CONST_17  CAQ   CAI  CAH  CAN     0.00   0.0  0
 EI1  CONST_18  NAL   CAQ  CAI  CAH   180.00   0.0  0
 EI1  CONST_19  NAS   NAL  CAQ  CAI   180.00   0.0  0
 EI1  CONST_20  NAS   CAP  CAR  CAQ     0.00   0.0  0
 EI1  CONST_21  CAO   NAS  NAL  CAQ   180.00   0.0  0
 EI1  CONST_24  CAD   CAF  CAO  NAS   180.00   0.0  0
 EI1  CONST_25  CAE   CAG  CAO  NAS   180.00   0.0  0
 EI1  CONST_26  CAM   CAD  CAF  CAO     0.00   0.0  0
 EI1  CONST_27  CAM   CAE  CAG  CAO     0.00   0.0  0
 EI1  CONST_28  CAE   CAG  CAO  CAF     0.00   0.0  0
 EI1  CONST_29  CAE   CAM  CAD  CAF     0.00   0.0  0
 EI1  CONST_30  CAG   CAO  CAF  CAD     0.00   0.0  0
 EI1  CONST_31  CAG   CAE  CAM  CAD     0.00   0.0  0
 EI1  CONST_32  NAL   NAS  CAP  CAK   180.00   0.0  0
 EI1  CONST_33  CAO   NAS  CAP  CAK     0.00   0.0  0
 EI1  CONST_34  CAQ   CAR  CAP  CAK   180.00   0.0  0
 EI1  CONST_35  CAJ   CAR  CAP  CAK     0.00   0.0  0
 EI1  CONST_36  OAC   CAN  CAJ  CAR   180.00   0.0  0
 EI1  CONST_37  CAI   CAH  CAN  OAC   180.00   0.0  0
 EI1  CONST_38  OAB   CAM  CAD  CAF   180.00   0.0  0
 EI1  CONST_39  CAG   CAE  CAM  OAB   180.00   0.0  0
 EI1  CONST_40  HAJ   CAJ  CAR  CAP     0.00   0.0  0
 EI1  CONST_41  HAI   CAI  CAQ  CAR   180.00   0.0  0
 EI1  CONST_42  HAH   CAH  CAN  CAJ   180.00   0.0  0
 EI1  CONST_43  HAF   CAF  CAO  NAS     0.00   0.0  0
 EI1  CONST_44  HAG   CAG  CAO  NAS     0.00   0.0  0
 EI1  CONST_45  HAD   CAD  CAF  CAO   180.00   0.0  0
 EI1  CONST_46  HAE   CAE  CAG  CAO   180.00   0.0  0
 EI1  Var_01    NAS   CAP  CAK  CAA  -105.47  30.0  2
 EI1  Var_02    HAA1  CAA  CAK  CAP    62.67  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
 EI1  plan-1  NAS  0.020
 EI1  plan-1  CAO  0.020
 EI1  plan-1  CAF  0.020
 EI1  plan-1  CAD  0.020
 EI1  plan-1  CAM  0.020
 EI1  plan-1  OAB  0.020
 EI1  plan-1  CAE  0.020
 EI1  plan-1  CAG  0.020
 EI1  plan-1  HAF  0.020
 EI1  plan-1  HAD  0.020
 EI1  plan-1  HAE  0.020
 EI1  plan-1  HAG  0.020
 EI1  plan-2  CAK  0.020
 EI1  plan-2  CAP  0.020
 EI1  plan-2  CAR  0.020
 EI1  plan-2  CAJ  0.020
 EI1  plan-2  CAN  0.020
 EI1  plan-2  OAC  0.020
 EI1  plan-2  CAH  0.020
 EI1  plan-2  CAI  0.020
 EI1  plan-2  CAQ  0.020
 EI1  plan-2  NAL  0.020
 EI1  plan-2  NAS  0.020
 EI1  plan-2  CAO  0.020
 EI1  plan-2  HAJ  0.020
 EI1  plan-2  HAH  0.020
 EI1  plan-2  HAI  0.020

