# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 18:49:34 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
#
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
 6WL  6WL  4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol  ligand  33  22  .  2021-08-05  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6WL
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
 6WL  F01  F  F     0  -0.296  -5.0097  -0.8045  -0.0846
 6WL  C02  C  CT    0   1.083  -3.9660   0.0259  -0.0561
 6WL  F03  F  F     0  -0.315  -4.1075   0.8503  -1.1060
 6WL  F04  F  F     0  -0.314  -4.1032   0.7746   1.0481
 6WL  C05  C  CR6   0  -0.233  -2.6600  -0.7009  -0.0838
 6WL  C06  C  CR16  0  -0.317  -2.6611  -2.0751  -0.2048
 6WL  C07  C  CR16  0  -0.255  -1.4799  -2.8280  -0.2545
 6WL  C08  C  CR16  0  -0.324  -0.2563  -2.2135  -0.1622
 6WL  C09  C  CR56  0  -0.123  -0.2130  -0.8238  -0.0152
 6WL  C10  C  CR56  0   0.471  -1.4018  -0.0575  -0.0030
 6WL  N11  N  NR5   0  -0.390  -1.0131   1.2415   0.0762
 6WL  C12  C  CH3   0  -0.550  -1.7712   2.4717   0.1648
 6WL  N13  N  N     0  -0.357   0.3192   1.3352   0.1343
 6WL  C14  C  CR5   0   0.354   0.8410   0.1323   0.0880
 6WL  C15  C  CR6   0  -0.118   2.2905  -0.0411   0.1008
 6WL  C16  C  CR16  0  -0.321   2.8831  -1.2430   0.4946
 6WL  C17  C  CR16  0  -0.353   4.2484  -1.4403   0.4751
 6WL  C18  C  CR6   0   0.372   5.0768  -0.4010   0.0503
 6WL  O19  O  OH1   0  -0.628   6.4022  -0.6220   0.0370
 6WL  C20  C  CR16  0  -0.480   4.5245   0.8167  -0.3231
 6WL  C21  C  CR6   0   0.357   3.1465   1.0108  -0.2853
 6WL  O22  O  OH1   0  -0.635   2.6969   2.2218  -0.6378
 6WL  H1   H  HCR6  0   0.281  -3.5988  -2.6077  -0.2730
 6WL  H2   H  HCR6  0   0.272  -1.5452  -3.9007  -0.3683
 6WL  H3   H  HCR6  0   0.265   0.6475  -2.8030  -0.2177
 6WL  H4   H  HCH3  0   0.263  -2.3171   2.5351   1.1030
 6WL  H5   H  HCH3  0   0.280  -1.0595   3.2893   0.1237
 6WL  H6   H  HCH3  0   0.261  -2.4571   2.5758  -0.6706
 6WL  H7   H  HCR6  0   0.256   2.2616  -2.0507   0.8555
 6WL  H8   H  HCR6  0   0.264   4.6725  -2.3826   0.7948
 6WL  H9   H  HOH1  0   0.477   6.8734   0.1608  -0.2699
 6WL  H10  H  HCR6  0   0.277   5.1593   1.6402  -0.6324
 6WL  H11  H  HOH1  0   0.474   1.7367   2.2788  -0.4579

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
 6WL  O19  C18  single    1.344  0.020  1.344
 6WL  C18  C17  aromatic  1.395  0.020  1.395
 6WL  C18  C20  aromatic  1.388  0.020  1.388
 6WL  C17  C16  aromatic  1.380  0.020  1.380
 6WL  C20  C21  aromatic  1.392  0.020  1.392
 6WL  C16  C15  aromatic  1.397  0.020  1.397
 6WL  C21  C15  aromatic  1.410  0.020  1.410
 6WL  C21  O22  single    1.339  0.020  1.339
 6WL  C15  C14  single    1.460  0.020  1.460
 6WL  C14  C09  aromatic  1.427  0.020  1.427
 6WL  C14  N13  aromatic  1.312  0.020  1.312
 6WL  C08  C09  aromatic  1.398  0.020  1.398
 6WL  C08  C07  aromatic  1.372  0.020  1.372
 6WL  C09  C10  aromatic  1.414  0.020  1.414
 6WL  C07  C06  aromatic  1.402  0.020  1.402
 6WL  N13  N11  aromatic  1.337  0.020  1.337
 6WL  C10  N11  aromatic  1.358  0.020  1.358
 6WL  C10  C05  aromatic  1.415  0.020  1.415
 6WL  N11  C12  single    1.448  0.020  1.448
 6WL  C06  C05  aromatic  1.380  0.020  1.380
 6WL  C05  C02  single    1.495  0.020  1.495
 6WL  F03  C02  single    1.342  0.020  1.342
 6WL  C02  F01  single    1.334  0.020  1.334
 6WL  C02  F04  single    1.341  0.020  1.341
 6WL  C06  H1   single    0.930  0.020  1.080
 6WL  C07  H2   single    0.930  0.020  1.080
 6WL  C08  H3   single    0.930  0.020  1.080
 6WL  C12  H4   single    0.970  0.020  1.090
 6WL  C12  H5   single    0.970  0.020  1.090
 6WL  C12  H6   single    0.970  0.020  1.090
 6WL  C16  H7   single    0.930  0.020  1.080
 6WL  C17  H8   single    0.930  0.020  1.080
 6WL  O19  H9   single    0.850  0.020  0.980
 6WL  C20  H10  single    0.930  0.020  1.080
 6WL  O22  H11  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
 6WL  C05  C02  F04  112.09  3.000
 6WL  F04  C02  F03  106.88  3.000
 6WL  C05  C02  F03  112.10  3.000
 6WL  F04  C02  F01  106.56  3.000
 6WL  F03  C02  F01  106.45  3.000
 6WL  C05  C02  F01  112.36  3.000
 6WL  C10  C05  C06  117.29  3.000
 6WL  C06  C05  C02  119.03  3.000
 6WL  C10  C05  C02  123.68  3.000
 6WL  H1   C06  C07  117.66  3.000
 6WL  H1   C06  C05  119.82  3.000
 6WL  C07  C06  C05  122.52  3.000
 6WL  H2   C07  C08  120.36  3.000
 6WL  H2   C07  C06  119.08  3.000
 6WL  C08  C07  C06  120.56  3.000
 6WL  H3   C08  C09  121.46  3.000
 6WL  H3   C08  C07  119.87  3.000
 6WL  C09  C08  C07  118.67  3.000
 6WL  C14  C09  C10  104.91  3.000
 6WL  C10  C09  C08  120.89  3.000
 6WL  C14  C09  C08  134.15  3.000
 6WL  N11  C10  C09  106.14  3.000
 6WL  N11  C10  C05  133.82  3.000
 6WL  C09  C10  C05  120.03  3.000
 6WL  N13  N11  C12  117.36  3.000
 6WL  C12  N11  C10  131.79  3.000
 6WL  N13  N11  C10  110.78  3.000
 6WL  H6   C12  H5   108.24  3.000
 6WL  H6   C12  H4   109.94  3.000
 6WL  H5   C12  H4   108.55  3.000
 6WL  H6   C12  N11  111.42  3.000
 6WL  H5   C12  N11  107.14  3.000
 6WL  H4   C12  N11  111.42  3.000
 6WL  C14  N13  N11  109.30  3.000
 6WL  C15  C14  N13  120.23  3.000
 6WL  N13  C14  C09  108.85  3.000
 6WL  C15  C14  C09  130.89  3.000
 6WL  C21  C15  C16  117.49  3.000
 6WL  C21  C15  C14  120.78  3.000
 6WL  C16  C15  C14  121.73  3.000
 6WL  H7   C16  C17  117.83  3.000
 6WL  H7   C16  C15  119.55  3.000
 6WL  C17  C16  C15  122.61  3.000
 6WL  H8   C17  C18  120.41  3.000
 6WL  H8   C17  C16  120.56  3.000
 6WL  C18  C17  C16  119.03  3.000
 6WL  C20  C18  O19  122.28  3.000
 6WL  C20  C18  C17  119.94  3.000
 6WL  O19  C18  C17  117.78  3.000
 6WL  H9   O19  C18  110.60  3.000
 6WL  H10  C20  C21  118.76  3.000
 6WL  H10  C20  C18  120.64  3.000
 6WL  C21  C20  C18  120.58  3.000
 6WL  O22  C21  C20  116.83  3.000
 6WL  O22  C21  C15  122.88  3.000
 6WL  C20  C21  C15  120.29  3.000
 6WL  H11  O22  C21  109.50  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
 6WL  CONST_01  C14  C09  C10  C05   180.00   0.0  0
 6WL  CONST_02  C08  C09  C10  C05     0.00   0.0  0
 6WL  CONST_03  N13  N11  C10  C05   180.00   0.0  0
 6WL  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 6WL  CONST_05  C09  C08  C07  C06     0.00   0.0  0
 6WL  CONST_06  C09  C10  C05  C06     0.00   0.0  0
 6WL  CONST_07  N11  C10  C05  C06   180.00   0.0  0
 6WL  CONST_08  C14  C09  C08  C07   180.00   0.0  0
 6WL  CONST_09  C10  C09  C08  C07     0.00   0.0  0
 6WL  CONST_10  C10  C05  C06  C07     0.00   0.0  0
 6WL  CONST_11  C15  C14  C09  C08     0.00   0.0  0
 6WL  CONST_12  N13  C14  C09  C08   180.00   0.0  0
 6WL  CONST_13  N11  C10  C09  C08   180.00   0.0  0
 6WL  CONST_16  N11  N13  C14  C09     0.00   0.0  0
 6WL  CONST_17  N13  N11  C10  C09     0.00   0.0  0
 6WL  CONST_18  C15  C14  C09  C10   180.00   0.0  0
 6WL  CONST_19  N13  C14  C09  C10     0.00   0.0  0
 6WL  CONST_20  C14  N13  N11  C10     0.00   0.0  0
 6WL  CONST_21  C15  C14  N13  N11   180.00   0.0  0
 6WL  CONST_22  C14  C09  C10  N11     0.00   0.0  0
 6WL  CONST_25  C17  C16  C15  C14   180.00   0.0  0
 6WL  CONST_26  C20  C21  C15  C14   180.00   0.0  0
 6WL  CONST_27  C18  C17  C16  C15     0.00   0.0  0
 6WL  CONST_28  C18  C20  C21  C15     0.00   0.0  0
 6WL  CONST_29  C20  C18  C17  C16     0.00   0.0  0
 6WL  CONST_30  C20  C21  C15  C16     0.00   0.0  0
 6WL  CONST_31  C21  C20  C18  C17     0.00   0.0  0
 6WL  CONST_32  C21  C15  C16  C17     0.00   0.0  0
 6WL  CONST_33  C09  C10  C05  C02   180.00   0.0  0
 6WL  CONST_34  N11  C10  C05  C02     0.00   0.0  0
 6WL  CONST_35  C07  C06  C05  C02   180.00   0.0  0
 6WL  CONST_36  C12  N11  C10  C05     0.00   0.0  0
 6WL  CONST_37  C12  N11  C10  C09   180.00   0.0  0
 6WL  CONST_38  C14  N13  N11  C12   180.00   0.0  0
 6WL  CONST_39  O22  C21  C15  C14     0.00   0.0  0
 6WL  CONST_40  O19  C18  C17  C16   180.00   0.0  0
 6WL  CONST_41  O22  C21  C15  C16   180.00   0.0  0
 6WL  CONST_42  O22  C21  C20  C18   180.00   0.0  0
 6WL  CONST_43  C21  C20  C18  O19   180.00   0.0  0
 6WL  CONST_44  H2   C07  C06  C05   180.00   0.0  0
 6WL  CONST_45  H3   C08  C07  C06   180.00   0.0  0
 6WL  CONST_46  H1   C06  C07  C08   180.00   0.0  0
 6WL  CONST_47  H7   C16  C15  C14     0.00   0.0  0
 6WL  CONST_48  H8   C17  C16  C15   180.00   0.0  0
 6WL  CONST_49  H10  C20  C21  C15   180.00   0.0  0
 6WL  Var_01    C10  C05  C02  F01  -177.12  30.0  3
 6WL  Var_02    H4   C12  N11  C10    66.12  30.0  2

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
 6WL  plan-1  C14  0.020
 6WL  plan-1  C15  0.020
 6WL  plan-1  C16  0.020
 6WL  plan-1  C17  0.020
 6WL  plan-1  C18  0.020
 6WL  plan-1  O19  0.020
 6WL  plan-1  C20  0.020
 6WL  plan-1  C21  0.020
 6WL  plan-1  O22  0.020
 6WL  plan-1  H7   0.020
 6WL  plan-1  H8   0.020
 6WL  plan-1  H10  0.020
 6WL  plan-2  C02  0.020
 6WL  plan-2  C05  0.020
 6WL  plan-2  C06  0.020
 6WL  plan-2  C07  0.020
 6WL  plan-2  C08  0.020
 6WL  plan-2  C09  0.020
 6WL  plan-2  C10  0.020
 6WL  plan-2  N11  0.020
 6WL  plan-2  C12  0.020
 6WL  plan-2  N13  0.020
 6WL  plan-2  C14  0.020
 6WL  plan-2  C15  0.020
 6WL  plan-2  H1   0.020
 6WL  plan-2  H2   0.020
 6WL  plan-2  H3   0.020

