# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 22:58:57 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 3-chloro-2-(4-hydroxyphenyl)-2H-indazol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)n2nc3ccc(O)cc3c2Cl
#
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
 EES  EES  3-chloro-2-(4-hydroxyphenyl)-2H-indazol-5-ol  ligand  27  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EES
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
 EES  CL1   CL  CL    0  -0.070   0.0666  -2.3544   0.6541
 EES  CAP   C   CR5   0   0.217   0.5839  -0.8052   0.1950
 EES  CAR   C   CR56  0  -0.030   1.8741  -0.3201   0.0677
 EES  CAJ   C   CR16  0  -0.431   3.1650  -0.8719   0.2069
 EES  CAN   C   CR6   0   0.364   4.2286  -0.0354   0.0013
 EES  OAC   O   OH1   0  -0.638   5.4775  -0.5322   0.1265
 EES  CAH   C   CR16  0  -0.380   4.0345   1.3396  -0.3414
 EES  CAI   C   CR16  0  -0.271   2.7920   1.8833  -0.4761
 EES  CAQ   C   CR56  0   0.255   1.6736   1.0442  -0.2665
 EES  NAL   N   N     0  -0.316   0.3779   1.3539  -0.3403
 EES  NAS   N   NR5   0  -0.396  -0.2569   0.2198  -0.0595
 EES  CAO   C   CR6   0   0.293  -1.6735   0.2016  -0.0250
 EES  CAF   C   CR16  0  -0.257  -2.3859  -0.7013  -0.8032
 EES  CAD   C   CR16  0  -0.339  -3.7682  -0.7024  -0.7682
 EES  CAG   C   CR16  0  -0.249  -2.3436   1.1137   0.7763
 EES  CAE   C   CR16  0  -0.384  -3.7274   1.1226   0.8054
 EES  CAM   C   CR6   0   0.368  -4.4490   0.2113   0.0358
 EES  OAB   O   OH1   0  -0.624  -5.7912   0.1706   0.0271
 EES  HAJ   H   HCR6  0   0.261   3.3120  -1.9132   0.4642
 EES  HOAC  H   HOH1  0   0.475   6.1339   0.1538  -0.0347
 EES  HAH   H   HCR6  0   0.279   4.9066   1.9649  -0.4965
 EES  HAI   H   HCR6  0   0.272   2.6646   2.9265  -0.7330
 EES  HAF   H   HCR6  0   0.282  -1.8701  -1.3976  -1.4511
 EES  HAD   H   HCR6  0   0.276  -4.3258  -1.4041  -1.3749
 EES  HAG   H   HCR6  0   0.280  -1.7882   1.8196   1.3794
 EES  HAE   H   HCR6  0   0.283  -4.2432   1.8397   1.4331
 EES  HOAB  H   HOH1  0   0.479  -6.1577   0.8571   0.5959

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
 EES  CL1  CAP   single    1.697  0.020  1.697
 EES  CAP  CAR   aromatic  1.384  0.020  1.384
 EES  CAP  NAS   aromatic  1.350  0.020  1.350
 EES  CAR  CAQ   aromatic  1.419  0.020  1.419
 EES  CAR  CAJ   aromatic  1.411  0.020  1.411
 EES  CAJ  CAN   aromatic  1.369  0.020  1.369
 EES  CAJ  HAJ   single    0.930  0.020  1.080
 EES  CAN  CAH   aromatic  1.430  0.020  1.430
 EES  CAN  OAC   single    1.350  0.020  1.350
 EES  OAC  HOAC  single    0.850  0.020  0.980
 EES  CAH  CAI   aromatic  1.363  0.020  1.363
 EES  CAH  HAH   single    0.930  0.020  1.080
 EES  CAI  CAQ   aromatic  1.414  0.020  1.414
 EES  CAI  HAI   single    0.930  0.020  1.080
 EES  CAQ  NAL   aromatic  1.334  0.020  1.334
 EES  NAL  NAS   aromatic  1.330  0.020  1.330
 EES  NAS  CAO   single    1.417  0.020  1.417
 EES  CAO  CAG   aromatic  1.387  0.020  1.387
 EES  CAO  CAF   aromatic  1.389  0.020  1.389
 EES  CAF  CAD   aromatic  1.383  0.020  1.383
 EES  CAF  HAF   single    0.930  0.020  1.080
 EES  CAD  CAM   aromatic  1.395  0.020  1.395
 EES  CAD  HAD   single    0.930  0.020  1.080
 EES  CAG  CAE   aromatic  1.384  0.020  1.384
 EES  CAG  HAG   single    0.930  0.020  1.080
 EES  CAE  CAM   aromatic  1.394  0.020  1.394
 EES  CAE  HAE   single    0.930  0.020  1.080
 EES  CAM  OAB   single    1.343  0.020  1.343
 EES  OAB  HOAB  single    0.850  0.020  0.980

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
 EES  NAS   CAP  CAR  107.28  3.000
 EES  NAS   CAP  CL1  123.67  3.000
 EES  CAR   CAP  CL1  128.98  3.000
 EES  CAQ   CAR  CAJ  121.91  3.000
 EES  CAJ   CAR  CAP  134.97  3.000
 EES  CAQ   CAR  CAP  103.12  3.000
 EES  HAJ   CAJ  CAN  121.20  3.000
 EES  HAJ   CAJ  CAR  121.59  3.000
 EES  CAN   CAJ  CAR  117.21  3.000
 EES  CAH   CAN  OAC  120.10  3.000
 EES  OAC   CAN  CAJ  118.69  3.000
 EES  CAH   CAN  CAJ  121.21  3.000
 EES  HOAC  OAC  CAN  110.66  3.000
 EES  HAH   CAH  CAI  119.28  3.000
 EES  HAH   CAH  CAN  118.66  3.000
 EES  CAI   CAH  CAN  122.06  3.000
 EES  HAI   CAI  CAQ  120.96  3.000
 EES  HAI   CAI  CAH  121.03  3.000
 EES  CAQ   CAI  CAH  118.02  3.000
 EES  NAL   CAQ  CAI  128.48  3.000
 EES  NAL   CAQ  CAR  111.93  3.000
 EES  CAI   CAQ  CAR  119.60  3.000
 EES  NAS   NAL  CAQ  104.71  3.000
 EES  CAO   NAS  NAL  119.56  3.000
 EES  CAO   NAS  CAP  127.46  3.000
 EES  NAL   NAS  CAP  112.96  3.000
 EES  CAG   CAO  CAF  120.24  3.000
 EES  CAF   CAO  NAS  120.50  3.000
 EES  CAG   CAO  NAS  119.25  3.000
 EES  HAF   CAF  CAD  119.43  3.000
 EES  HAF   CAF  CAO  120.62  3.000
 EES  CAD   CAF  CAO  119.94  3.000
 EES  HAD   CAD  CAM  119.77  3.000
 EES  HAD   CAD  CAF  120.09  3.000
 EES  CAM   CAD  CAF  120.14  3.000
 EES  HAG   CAG  CAE  119.83  3.000
 EES  HAG   CAG  CAO  120.21  3.000
 EES  CAE   CAG  CAO  119.96  3.000
 EES  HAE   CAE  CAM  120.40  3.000
 EES  HAE   CAE  CAG  119.49  3.000
 EES  CAM   CAE  CAG  120.12  3.000
 EES  OAB   CAM  CAE  122.74  3.000
 EES  OAB   CAM  CAD  117.67  3.000
 EES  CAE   CAM  CAD  119.59  3.000
 EES  HOAB  OAB  CAM  110.77  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
 EES  CONST_01  CAI  CAQ  CAR  CAP  180.00  0.0  0
 EES  CONST_02  NAL  CAQ  CAR  CAP    0.00  0.0  0
 EES  CONST_03  CAN  CAJ  CAR  CAP  180.00  0.0  0
 EES  CONST_04  CAQ  NAL  NAS  CAP    0.00  0.0  0
 EES  CONST_07  NAL  NAS  CAP  CAR    0.00  0.0  0
 EES  CONST_08  CAO  NAS  CAP  CAR  180.00  0.0  0
 EES  CONST_09  CAH  CAI  CAQ  CAR    0.00  0.0  0
 EES  CONST_10  NAS  NAL  CAQ  CAR    0.00  0.0  0
 EES  CONST_11  CAH  CAN  CAJ  CAR    0.00  0.0  0
 EES  CONST_12  NAS  CAP  CAR  CAJ  180.00  0.0  0
 EES  CONST_13  CAI  CAQ  CAR  CAJ    0.00  0.0  0
 EES  CONST_14  NAL  CAQ  CAR  CAJ  180.00  0.0  0
 EES  CONST_15  CAI  CAH  CAN  CAJ    0.00  0.0  0
 EES  CONST_16  CAQ  CAR  CAJ  CAN    0.00  0.0  0
 EES  CONST_17  CAQ  CAI  CAH  CAN    0.00  0.0  0
 EES  CONST_18  NAL  CAQ  CAI  CAH  180.00  0.0  0
 EES  CONST_19  NAS  NAL  CAQ  CAI  180.00  0.0  0
 EES  CONST_20  NAS  CAP  CAR  CAQ    0.00  0.0  0
 EES  CONST_21  CAO  NAS  NAL  CAQ  180.00  0.0  0
 EES  CONST_24  CAE  CAG  CAO  NAS  180.00  0.0  0
 EES  CONST_25  CAD  CAF  CAO  NAS  180.00  0.0  0
 EES  CONST_26  CAM  CAE  CAG  CAO    0.00  0.0  0
 EES  CONST_27  CAM  CAD  CAF  CAO    0.00  0.0  0
 EES  CONST_28  CAE  CAG  CAO  CAF    0.00  0.0  0
 EES  CONST_29  CAE  CAM  CAD  CAF    0.00  0.0  0
 EES  CONST_30  CAG  CAO  CAF  CAD    0.00  0.0  0
 EES  CONST_31  CAG  CAE  CAM  CAD    0.00  0.0  0
 EES  CONST_32  CAQ  CAR  CAP  CL1  180.00  0.0  0
 EES  CONST_33  CAJ  CAR  CAP  CL1    0.00  0.0  0
 EES  CONST_34  NAL  NAS  CAP  CL1  180.00  0.0  0
 EES  CONST_35  CAO  NAS  CAP  CL1    0.00  0.0  0
 EES  CONST_36  OAC  CAN  CAJ  CAR  180.00  0.0  0
 EES  CONST_37  CAI  CAH  CAN  OAC  180.00  0.0  0
 EES  CONST_38  OAB  CAM  CAD  CAF  180.00  0.0  0
 EES  CONST_39  OAB  CAM  CAE  CAG  180.00  0.0  0
 EES  CONST_40  HAJ  CAJ  CAR  CAP    0.00  0.0  0
 EES  CONST_41  HAI  CAI  CAQ  CAR  180.00  0.0  0
 EES  CONST_42  HAH  CAH  CAN  CAJ  180.00  0.0  0
 EES  CONST_43  HAG  CAG  CAO  NAS    0.00  0.0  0
 EES  CONST_44  HAF  CAF  CAO  NAS    0.00  0.0  0
 EES  CONST_45  HAE  CAE  CAG  CAO  180.00  0.0  0
 EES  CONST_46  HAD  CAD  CAF  CAO  180.00  0.0  0

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
 EES  plan-1  NAS  0.020
 EES  plan-1  CAO  0.020
 EES  plan-1  CAF  0.020
 EES  plan-1  CAD  0.020
 EES  plan-1  CAG  0.020
 EES  plan-1  CAE  0.020
 EES  plan-1  CAM  0.020
 EES  plan-1  OAB  0.020
 EES  plan-1  HAF  0.020
 EES  plan-1  HAD  0.020
 EES  plan-1  HAG  0.020
 EES  plan-1  HAE  0.020
 EES  plan-2  CL1  0.020
 EES  plan-2  CAP  0.020
 EES  plan-2  CAR  0.020
 EES  plan-2  CAJ  0.020
 EES  plan-2  CAN  0.020
 EES  plan-2  OAC  0.020
 EES  plan-2  CAH  0.020
 EES  plan-2  CAI  0.020
 EES  plan-2  CAQ  0.020
 EES  plan-2  NAL  0.020
 EES  plan-2  NAS  0.020
 EES  plan-2  CAO  0.020
 EES  plan-2  HAJ  0.020
 EES  plan-2  HAH  0.020
 EES  plan-2  HAI  0.020

