# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 22:09:01 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(O)c1)c2n[nH]c3cc(O)ccc23
#
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
 KN2  KN2  4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol  ligand  28  18  .  2022-07-25  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_KN2
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
 KN2  OAC   O  OH1   0  -0.638   2.2781   2.2967  -0.0604
 KN2  CAN   C  CR6   0   0.362   2.4235   0.9683  -0.0160
 KN2  CAH   C  CR16  0  -0.484   3.7256   0.4773  -0.0764
 KN2  CAL   C  CR6   0   0.368   3.9726  -0.8870  -0.0249
 KN2  OAA   O  OH1   0  -0.629   5.2165  -1.3948  -0.0765
 KN2  CAD   C  CR16  0  -0.347   2.9077  -1.7806   0.0910
 KN2  CAE   C  CR16  0  -0.344   1.6211  -1.2852   0.1437
 KN2  CAO   C  CR6   0  -0.130   1.3298   0.0799   0.0848
 KN2  CAP   C  CR5   0   0.395  -0.0427   0.5796   0.1241
 KN2  CAR   C  CR56  0  -0.140  -1.3048  -0.1006   0.0719
 KN2  CAG   C  CR16  0  -0.341  -1.7637  -1.4216  -0.0400
 KN2  CAF   C  CR16  0  -0.385  -3.1146  -1.6654  -0.0686
 KN2  CAM   C  CR6   0   0.363  -4.0534  -0.6094   0.0087
 KN2  OAB   O  OH1   0  -0.630  -5.3759  -0.8538  -0.0209
 KN2  CAI   C  CR16  0  -0.404  -3.6419   0.7030   0.1113
 KN2  CAQ   C  CR56  0   0.442  -2.2641   0.9294   0.1375
 KN2  N1K   N  NR15  0  -0.535  -1.5750   2.0853   0.2144
 KN2  N1J   N  N     0  -0.381  -0.2579   1.8769   0.2073
 KN2  HOAC  H  HOH1  0   0.474   1.3238   2.5193   0.0367
 KN2  HAH   H  HCR6  0   0.275   4.5445   1.1838  -0.1576
 KN2  HOAA  H  HOH1  0   0.476   5.8682  -0.6881  -0.1482
 KN2  HAD   H  HCR6  0   0.262   3.0884  -2.8462   0.1412
 KN2  HAE   H  HCR6  0   0.255   0.8170  -1.9987   0.2432
 KN2  HAG   H  HCR6  0   0.267  -1.0862  -2.2596  -0.1129
 KN2  HAF   H  HCR6  0   0.276  -3.4698  -2.6855  -0.1567
 KN2  HOAB  H  HOH1  0   0.478  -5.5433  -1.7992  -0.1033
 KN2  HAI   H  HCR6  0   0.278  -4.3564   1.5141   0.1627
 KN2  HN1K  H  HNR5  0   0.419  -1.9316   3.0246   0.2742

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
 KN2  OAC  CAN   single    1.337  0.020  1.337
 KN2  OAC  HOAC  single    0.850  0.020  0.980
 KN2  CAN  CAH   aromatic  1.393  0.020  1.393
 KN2  CAN  CAO   aromatic  1.413  0.020  1.413
 KN2  CAH  CAL   aromatic  1.387  0.020  1.387
 KN2  CAH  HAH   single    0.930  0.020  1.080
 KN2  CAL  OAA   single    1.344  0.020  1.344
 KN2  CAL  CAD   aromatic  1.395  0.020  1.395
 KN2  OAA  HOAA  single    0.850  0.020  0.980
 KN2  CAD  CAE   aromatic  1.380  0.020  1.380
 KN2  CAD  HAD   single    0.930  0.020  1.080
 KN2  CAE  CAO   aromatic  1.397  0.020  1.397
 KN2  CAE  HAE   single    0.930  0.020  1.080
 KN2  CAO  CAP   single    1.461  0.020  1.461
 KN2  CAP  N1J   aromatic  1.318  0.020  1.318
 KN2  CAP  CAR   aromatic  1.435  0.020  1.435
 KN2  CAR  CAG   aromatic  1.403  0.020  1.403
 KN2  CAR  CAQ   aromatic  1.409  0.020  1.409
 KN2  CAG  CAF   aromatic  1.373  0.020  1.373
 KN2  CAG  HAG   single    0.930  0.020  1.080
 KN2  CAF  CAM   aromatic  1.415  0.020  1.415
 KN2  CAF  HAF   single    0.930  0.020  1.080
 KN2  CAM  CAI   aromatic  1.379  0.020  1.379
 KN2  CAM  OAB   single    1.345  0.020  1.345
 KN2  OAB  HOAB  single    0.850  0.020  0.980
 KN2  CAI  CAQ   aromatic  1.397  0.020  1.397
 KN2  CAI  HAI   single    0.930  0.020  1.080
 KN2  CAQ  N1K   aromatic  1.348  0.020  1.348
 KN2  N1K  N1J   aromatic  1.334  0.020  1.334
 KN2  N1K  HN1K  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
 KN2  HOAC  OAC  CAN  109.07  3.000
 KN2  CAO   CAN  CAH  120.34  3.000
 KN2  CAO   CAN  OAC  122.89  3.000
 KN2  CAH   CAN  OAC  116.77  3.000
 KN2  HAH   CAH  CAL  120.59  3.000
 KN2  HAH   CAH  CAN  118.65  3.000
 KN2  CAL   CAH  CAN  120.76  3.000
 KN2  CAD   CAL  OAA  117.88  3.000
 KN2  CAD   CAL  CAH  119.80  3.000
 KN2  OAA   CAL  CAH  122.32  3.000
 KN2  HOAA  OAA  CAL  110.58  3.000
 KN2  HAD   CAD  CAE  120.50  3.000
 KN2  HAD   CAD  CAL  120.48  3.000
 KN2  CAE   CAD  CAL  119.02  3.000
 KN2  HAE   CAE  CAO  119.63  3.000
 KN2  HAE   CAE  CAD  117.44  3.000
 KN2  CAO   CAE  CAD  122.93  3.000
 KN2  CAP   CAO  CAE  121.93  3.000
 KN2  CAP   CAO  CAN  120.94  3.000
 KN2  CAE   CAO  CAN  117.13  3.000
 KN2  N1J   CAP  CAR  108.99  3.000
 KN2  CAR   CAP  CAO  131.55  3.000
 KN2  N1J   CAP  CAO  119.45  3.000
 KN2  CAQ   CAR  CAG  117.99  3.000
 KN2  CAQ   CAR  CAP  104.52  3.000
 KN2  CAG   CAR  CAP  137.48  3.000
 KN2  HAG   CAG  CAF  118.55  3.000
 KN2  HAG   CAG  CAR  122.06  3.000
 KN2  CAF   CAG  CAR  119.38  3.000
 KN2  HAF   CAF  CAM  119.31  3.000
 KN2  HAF   CAF  CAG  119.42  3.000
 KN2  CAM   CAF  CAG  121.27  3.000
 KN2  CAI   CAM  OAB  117.90  3.000
 KN2  OAB   CAM  CAF  121.02  3.000
 KN2  CAI   CAM  CAF  121.08  3.000
 KN2  HOAB  OAB  CAM  110.54  3.000
 KN2  HAI   CAI  CAQ  121.94  3.000
 KN2  HAI   CAI  CAM  121.32  3.000
 KN2  CAQ   CAI  CAM  116.75  3.000
 KN2  N1K   CAQ  CAI  130.13  3.000
 KN2  N1K   CAQ  CAR  106.35  3.000
 KN2  CAI   CAQ  CAR  123.52  3.000
 KN2  HN1K  N1K  N1J  119.74  3.000
 KN2  HN1K  N1K  CAQ  128.51  3.000
 KN2  N1J   N1K  CAQ  111.75  3.000
 KN2  N1K   N1J  CAP  108.39  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
 KN2  CONST_01  CAD   CAL  CAH  CAN    0.00  0.0  0
 KN2  CONST_02  CAD   CAE  CAO  CAN    0.00  0.0  0
 KN2  CONST_03  N1J   CAP  CAO  CAN    0.00  0.0  0
 KN2  CONST_04  CAR   CAP  CAO  CAN  180.00  0.0  0
 KN2  CONST_05  CAE   CAO  CAN  CAH    0.00  0.0  0
 KN2  CONST_06  CAP   CAO  CAN  CAH  180.00  0.0  0
 KN2  CONST_07  CAE   CAD  CAL  CAH    0.00  0.0  0
 KN2  CONST_08  CAO   CAN  CAH  CAL    0.00  0.0  0
 KN2  CONST_09  CAO   CAE  CAD  CAL    0.00  0.0  0
 KN2  CONST_10  CAP   CAO  CAE  CAD  180.00  0.0  0
 KN2  CONST_11  N1J   CAP  CAO  CAE  180.00  0.0  0
 KN2  CONST_12  CAR   CAP  CAO  CAE    0.00  0.0  0
 KN2  CONST_13  N1K   N1J  CAP  CAO  180.00  0.0  0
 KN2  CONST_14  CAG   CAR  CAP  CAO    0.00  0.0  0
 KN2  CONST_15  CAQ   CAR  CAP  CAO  180.00  0.0  0
 KN2  CONST_16  CAQ   N1K  N1J  CAP    0.00  0.0  0
 KN2  CONST_17  CAF   CAG  CAR  CAP  180.00  0.0  0
 KN2  CONST_18  CAI   CAQ  CAR  CAP  180.00  0.0  0
 KN2  CONST_19  N1K   CAQ  CAR  CAP    0.00  0.0  0
 KN2  CONST_20  N1K   N1J  CAP  CAR    0.00  0.0  0
 KN2  CONST_21  CAM   CAF  CAG  CAR    0.00  0.0  0
 KN2  CONST_22  CAM   CAI  CAQ  CAR    0.00  0.0  0
 KN2  CONST_23  N1J   N1K  CAQ  CAR    0.00  0.0  0
 KN2  CONST_24  N1J   CAP  CAR  CAG  180.00  0.0  0
 KN2  CONST_25  CAI   CAQ  CAR  CAG    0.00  0.0  0
 KN2  CONST_26  N1K   CAQ  CAR  CAG  180.00  0.0  0
 KN2  CONST_27  CAI   CAM  CAF  CAG    0.00  0.0  0
 KN2  CONST_28  CAQ   CAR  CAG  CAF    0.00  0.0  0
 KN2  CONST_29  CAQ   CAI  CAM  CAF    0.00  0.0  0
 KN2  CONST_30  N1K   CAQ  CAI  CAM  180.00  0.0  0
 KN2  CONST_31  N1J   N1K  CAQ  CAI  180.00  0.0  0
 KN2  CONST_32  N1J   CAP  CAR  CAQ    0.00  0.0  0
 KN2  CONST_33  CAL   CAH  CAN  OAC  180.00  0.0  0
 KN2  CONST_34  CAE   CAO  CAN  OAC  180.00  0.0  0
 KN2  CONST_35  CAP   CAO  CAN  OAC    0.00  0.0  0
 KN2  CONST_36  OAA   CAL  CAH  CAN  180.00  0.0  0
 KN2  CONST_37  CAE   CAD  CAL  OAA  180.00  0.0  0
 KN2  CONST_38  OAB   CAM  CAF  CAG  180.00  0.0  0
 KN2  CONST_39  CAQ   CAI  CAM  OAB  180.00  0.0  0
 KN2  CONST_40  HAE   CAE  CAO  CAN  180.00  0.0  0
 KN2  CONST_41  HAD   CAD  CAL  CAH  180.00  0.0  0
 KN2  CONST_42  HAH   CAH  CAL  CAD  180.00  0.0  0
 KN2  CONST_43  HN1K  N1K  N1J  CAP  180.00  0.0  0
 KN2  CONST_44  HAG   CAG  CAR  CAP    0.00  0.0  0
 KN2  CONST_45  HAF   CAF  CAG  CAR  180.00  0.0  0
 KN2  CONST_46  HAI   CAI  CAQ  CAR  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
 KN2  plan-1  OAC   0.020
 KN2  plan-1  CAN   0.020
 KN2  plan-1  CAH   0.020
 KN2  plan-1  CAL   0.020
 KN2  plan-1  OAA   0.020
 KN2  plan-1  CAD   0.020
 KN2  plan-1  CAE   0.020
 KN2  plan-1  CAO   0.020
 KN2  plan-1  CAP   0.020
 KN2  plan-1  HAH   0.020
 KN2  plan-1  HAD   0.020
 KN2  plan-1  HAE   0.020
 KN2  plan-2  CAO   0.020
 KN2  plan-2  CAP   0.020
 KN2  plan-2  CAR   0.020
 KN2  plan-2  CAG   0.020
 KN2  plan-2  CAF   0.020
 KN2  plan-2  CAM   0.020
 KN2  plan-2  OAB   0.020
 KN2  plan-2  CAI   0.020
 KN2  plan-2  CAQ   0.020
 KN2  plan-2  N1K   0.020
 KN2  plan-2  N1J   0.020
 KN2  plan-2  HAG   0.020
 KN2  plan-2  HAF   0.020
 KN2  plan-2  HAI   0.020
 KN2  plan-2  HN1K  0.020

