# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:29:52 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 3-phenyl-5-(pyridin-4-yl)-1H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1nc(c2ccccc2)c3cc(ccc13)c4ccncc4
#
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
 ET8  ET8  3-phenyl-5-(pyridin-4-yl)-1H-indazole  ligand  34  21  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ET8
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
 ET8  C18  C  CR16  0  -0.060   5.1434  -0.6827   0.7255
 ET8  N19  N  N     0  -0.409   5.1533  -1.8920   0.1762
 ET8  C20  C  CR16  0  -0.061   4.0556  -2.2698  -0.4696
 ET8  C17  C  CR16  0  -0.383   4.0654   0.1848   0.6583
 ET8  C16  C  CR6   0   0.174   2.9111  -0.2096  -0.0175
 ET8  C21  C  CR16  0  -0.381   2.9256  -1.4788  -0.5952
 ET8  C5   C  CR6   0   0.085   1.7323   0.6706  -0.1104
 ET8  C4   C  CR16  0  -0.406   0.4576   0.1362  -0.0740
 ET8  C3   C  CR56  0  -0.073  -0.6426   0.9958  -0.1499
 ET8  C2   C  CR56  0   0.418  -0.4343   2.3825  -0.2423
 ET8  C1   C  CR16  0  -0.282   0.8470   2.9416  -0.2899
 ET8  C6   C  CR16  0  -0.312   1.9074   2.0726  -0.2238
 ET8  N7   N  NR15  0  -0.542  -1.6628   2.9426  -0.2502
 ET8  N8   N  N     0  -0.245  -2.6346   2.0365  -0.1723
 ET8  C9   C  CR5   0   0.200  -2.0656   0.8539  -0.1123
 ET8  C10  C  CR6   0   0.068  -2.8678  -0.3661  -0.0007
 ET8  C11  C  CR16  0  -0.324  -2.4410  -1.5590  -0.5851
 ET8  C12  C  CR16  0  -0.239  -3.2060  -2.7117  -0.4768
 ET8  C13  C  CR16  0  -0.263  -4.4105  -2.6887   0.2126
 ET8  C14  C  CR16  0  -0.242  -4.8477  -1.5028   0.7905
 ET8  C15  C  CR16  0  -0.291  -4.0832  -0.3514   0.6868
 ET8  H1   H  HCR6  0   0.265   6.0405  -0.3838   1.2565
 ET8  H2   H  HCR6  0   0.265   4.0737  -3.2552  -0.9220
 ET8  H3   H  HCR6  0   0.268   4.1270   1.1473   1.1491
 ET8  H4   H  HCR6  0   0.266   2.0786  -1.8494  -1.1575
 ET8  H5   H  HCR6  0   0.260   0.3182  -0.9302   0.0491
 ET8  H6   H  HCR6  0   0.277   0.9997   4.0089  -0.3755
 ET8  H7   H  HCR6  0   0.264   2.9116   2.4737  -0.2738
 ET8  H8   H  HNR5  0   0.421  -1.8968   3.9202  -0.3146
 ET8  H9   H  HCR6  0   0.252  -1.5192  -1.5871  -1.1521
 ET8  H10  H  HCR6  0   0.260  -2.8615  -3.6277  -0.9389
 ET8  H11  H  HCR6  0   0.259  -5.0056  -3.5883   0.3000
 ET8  H12  H  HCR6  0   0.259  -5.7844  -1.4769   1.3324
 ET8  H13  H  HCR6  0   0.253  -4.4233   0.5644   1.1528

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
 ET8  C20  N19  aromatic  1.328  0.020  1.328
 ET8  C20  C21  aromatic  1.385  0.020  1.385
 ET8  N19  C18  aromatic  1.328  0.020  1.328
 ET8  C21  C16  aromatic  1.395  0.020  1.395
 ET8  C18  C17  aromatic  1.385  0.020  1.385
 ET8  C6   C5   aromatic  1.417  0.020  1.417
 ET8  C6   C1   aromatic  1.373  0.020  1.373
 ET8  C16  C17  aromatic  1.394  0.020  1.394
 ET8  C16  C5   single    1.474  0.020  1.474
 ET8  C5   C4   aromatic  1.383  0.020  1.383
 ET8  C1   C2   aromatic  1.399  0.020  1.399
 ET8  C4   C3   aromatic  1.398  0.020  1.398
 ET8  C2   C3   aromatic  1.405  0.020  1.405
 ET8  C2   N7   aromatic  1.350  0.020  1.350
 ET8  C3   C9   aromatic  1.430  0.020  1.430
 ET8  N7   N8   aromatic  1.331  0.020  1.331
 ET8  C9   N8   aromatic  1.314  0.020  1.314
 ET8  C9   C10  single    1.464  0.020  1.464
 ET8  C11  C10  aromatic  1.395  0.020  1.395
 ET8  C11  C12  aromatic  1.388  0.020  1.388
 ET8  C10  C15  aromatic  1.396  0.020  1.396
 ET8  C12  C13  aromatic  1.388  0.020  1.388
 ET8  C15  C14  aromatic  1.386  0.020  1.386
 ET8  C13  C14  aromatic  1.390  0.020  1.390
 ET8  C18  H1   single    0.930  0.020  1.080
 ET8  C20  H2   single    0.930  0.020  1.080
 ET8  C17  H3   single    0.930  0.020  1.080
 ET8  C21  H4   single    0.930  0.020  1.080
 ET8  C4   H5   single    0.930  0.020  1.080
 ET8  C1   H6   single    0.930  0.020  1.080
 ET8  C6   H7   single    0.930  0.020  1.080
 ET8  N7   H8   single    0.860  0.020  1.020
 ET8  C11  H9   single    0.930  0.020  1.080
 ET8  C12  H10  single    0.930  0.020  1.080
 ET8  C13  H11  single    0.930  0.020  1.080
 ET8  C14  H12  single    0.930  0.020  1.080
 ET8  C15  H13  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
 ET8  H1   C18  C17  119.66  3.000
 ET8  H1   C18  N19  116.56  3.000
 ET8  C17  C18  N19  123.77  3.000
 ET8  C20  N19  C18  116.99  3.000
 ET8  H2   C20  C21  119.65  3.000
 ET8  H2   C20  N19  116.58  3.000
 ET8  C21  C20  N19  123.77  3.000
 ET8  H3   C17  C16  121.23  3.000
 ET8  H3   C17  C18  119.38  3.000
 ET8  C16  C17  C18  119.38  3.000
 ET8  C5   C16  C21  121.71  3.000
 ET8  C5   C16  C17  121.58  3.000
 ET8  C21  C16  C17  116.71  3.000
 ET8  H4   C21  C16  121.25  3.000
 ET8  H4   C21  C20  119.35  3.000
 ET8  C16  C21  C20  119.39  3.000
 ET8  C6   C5   C4   119.89  3.000
 ET8  C4   C5   C16  120.32  3.000
 ET8  C6   C5   C16  119.79  3.000
 ET8  H5   C4   C3   120.70  3.000
 ET8  H5   C4   C5   120.16  3.000
 ET8  C3   C4   C5   119.10  3.000
 ET8  C9   C3   C2   104.31  3.000
 ET8  C9   C3   C4   136.07  3.000
 ET8  C2   C3   C4   119.58  3.000
 ET8  N7   C2   C1   131.87  3.000
 ET8  N7   C2   C3   105.95  3.000
 ET8  C1   C2   C3   122.17  3.000
 ET8  H6   C1   C6   121.29  3.000
 ET8  H6   C1   C2   121.77  3.000
 ET8  C6   C1   C2   116.93  3.000
 ET8  H7   C6   C1   118.68  3.000
 ET8  H7   C6   C5   119.00  3.000
 ET8  C1   C6   C5   122.32  3.000
 ET8  H8   N7   N8   119.66  3.000
 ET8  H8   N7   C2   127.91  3.000
 ET8  N8   N7   C2   112.43  3.000
 ET8  C9   N8   N7   107.41  3.000
 ET8  C10  C9   N8   121.08  3.000
 ET8  C10  C9   C3   129.02  3.000
 ET8  N8   C9   C3   109.90  3.000
 ET8  C15  C10  C11  118.78  3.000
 ET8  C15  C10  C9   120.37  3.000
 ET8  C11  C10  C9   120.85  3.000
 ET8  H9   C11  C12  119.25  3.000
 ET8  H9   C11  C10  120.13  3.000
 ET8  C12  C11  C10  120.59  3.000
 ET8  H10  C12  C13  120.15  3.000
 ET8  H10  C12  C11  119.62  3.000
 ET8  C13  C12  C11  120.22  3.000
 ET8  H11  C13  C14  120.18  3.000
 ET8  H11  C13  C12  120.24  3.000
 ET8  C14  C13  C12  119.58  3.000
 ET8  H12  C14  C15  119.66  3.000
 ET8  H12  C14  C13  120.05  3.000
 ET8  C15  C14  C13  120.28  3.000
 ET8  H13  C15  C14  119.82  3.000
 ET8  H13  C15  C10  119.62  3.000
 ET8  C14  C15  C10  120.55  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
 ET8  CONST_01  C21  C20  N19  C18    0.00  0.0  0
 ET8  CONST_02  C21  C16  C17  C18    0.00  0.0  0
 ET8  CONST_03  C5   C16  C17  C18  180.00  0.0  0
 ET8  CONST_04  C16  C21  C20  N19    0.00  0.0  0
 ET8  CONST_05  C16  C17  C18  N19    0.00  0.0  0
 ET8  CONST_06  C17  C18  N19  C20    0.00  0.0  0
 ET8  CONST_07  C17  C16  C21  C20    0.00  0.0  0
 ET8  CONST_08  C5   C16  C21  C20  180.00  0.0  0
 ET8  CONST_11  C1   C6   C5   C16  180.00  0.0  0
 ET8  CONST_12  C3   C4   C5   C16  180.00  0.0  0
 ET8  CONST_15  C2   C1   C6   C5     0.00  0.0  0
 ET8  CONST_16  C2   C3   C4   C5     0.00  0.0  0
 ET8  CONST_17  C9   C3   C4   C5   180.00  0.0  0
 ET8  CONST_18  C1   C6   C5   C4     0.00  0.0  0
 ET8  CONST_19  C1   C2   C3   C4     0.00  0.0  0
 ET8  CONST_20  N7   C2   C3   C4   180.00  0.0  0
 ET8  CONST_21  N8   C9   C3   C4   180.00  0.0  0
 ET8  CONST_22  C10  C9   C3   C4     0.00  0.0  0
 ET8  CONST_23  C6   C5   C4   C3     0.00  0.0  0
 ET8  CONST_24  C6   C1   C2   C3     0.00  0.0  0
 ET8  CONST_25  N8   N7   C2   C3     0.00  0.0  0
 ET8  CONST_26  N7   N8   C9   C3     0.00  0.0  0
 ET8  CONST_29  N8   C9   C3   C2     0.00  0.0  0
 ET8  CONST_30  C10  C9   C3   C2   180.00  0.0  0
 ET8  CONST_31  C9   N8   N7   C2     0.00  0.0  0
 ET8  CONST_32  C9   C3   C2   C1   180.00  0.0  0
 ET8  CONST_33  N8   N7   C2   C1   180.00  0.0  0
 ET8  CONST_34  N7   C2   C1   C6   180.00  0.0  0
 ET8  CONST_35  C9   C3   C2   N7     0.00  0.0  0
 ET8  CONST_36  C10  C9   N8   N7   180.00  0.0  0
 ET8  CONST_39  C12  C11  C10  C9   180.00  0.0  0
 ET8  CONST_40  C14  C15  C10  C9   180.00  0.0  0
 ET8  CONST_41  C13  C12  C11  C10    0.00  0.0  0
 ET8  CONST_42  C13  C14  C15  C10    0.00  0.0  0
 ET8  CONST_43  C14  C15  C10  C11    0.00  0.0  0
 ET8  CONST_44  C14  C13  C12  C11    0.00  0.0  0
 ET8  CONST_45  C15  C10  C11  C12    0.00  0.0  0
 ET8  CONST_46  C15  C14  C13  C12    0.00  0.0  0
 ET8  CONST_47  H2   C20  N19  C18  180.00  0.0  0
 ET8  CONST_48  H4   C21  C20  N19  180.00  0.0  0
 ET8  CONST_49  H3   C17  C18  N19  180.00  0.0  0
 ET8  CONST_50  H1   C18  N19  C20  180.00  0.0  0
 ET8  CONST_51  H7   C6   C5   C16    0.00  0.0  0
 ET8  CONST_52  H5   C4   C5   C16    0.00  0.0  0
 ET8  CONST_53  H6   C1   C6   C5   180.00  0.0  0
 ET8  CONST_54  H8   N7   C2   C3   180.00  0.0  0
 ET8  CONST_55  H9   C11  C10  C9     0.00  0.0  0
 ET8  CONST_56  H13  C15  C10  C9     0.00  0.0  0
 ET8  CONST_57  H10  C12  C11  C10  180.00  0.0  0
 ET8  CONST_58  H12  C14  C15  C10  180.00  0.0  0
 ET8  CONST_59  H11  C13  C12  C11  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
 ET8  plan-1  C18  0.020
 ET8  plan-1  N19  0.020
 ET8  plan-1  C20  0.020
 ET8  plan-1  C17  0.020
 ET8  plan-1  C16  0.020
 ET8  plan-1  C21  0.020
 ET8  plan-1  C5   0.020
 ET8  plan-1  H1   0.020
 ET8  plan-1  H2   0.020
 ET8  plan-1  H3   0.020
 ET8  plan-1  H4   0.020
 ET8  plan-2  C9   0.020
 ET8  plan-2  C10  0.020
 ET8  plan-2  C11  0.020
 ET8  plan-2  C12  0.020
 ET8  plan-2  C13  0.020
 ET8  plan-2  C14  0.020
 ET8  plan-2  C15  0.020
 ET8  plan-2  H9   0.020
 ET8  plan-2  H10  0.020
 ET8  plan-2  H11  0.020
 ET8  plan-2  H12  0.020
 ET8  plan-2  H13  0.020
 ET8  plan-3  C16  0.020
 ET8  plan-3  C5   0.020
 ET8  plan-3  C4   0.020
 ET8  plan-3  C3   0.020
 ET8  plan-3  C2   0.020
 ET8  plan-3  C1   0.020
 ET8  plan-3  C6   0.020
 ET8  plan-3  N7   0.020
 ET8  plan-3  N8   0.020
 ET8  plan-3  C9   0.020
 ET8  plan-3  C10  0.020
 ET8  plan-3  H5   0.020
 ET8  plan-3  H6   0.020
 ET8  plan-3  H7   0.020
 ET8  plan-3  H8   0.020

