# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 10:20:22 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-pyridin-4-yl-1H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1nc(c2ccncc2)c3ccccc13
#
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
 LL1  LL1  3-pyridin-4-yl-1H-indazole  ligand  24  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LL1
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
 LL1  C4    C  CR56  0  -0.100   1.1390  -0.2098   0.0082
 LL1  C5    C  CR16  0  -0.346   1.4436  -1.5744   0.1269
 LL1  C6    C  CR16  0  -0.263   2.7670  -1.9502   0.1628
 LL1  C1    C  CR16  0  -0.267   3.8028  -0.9963   0.0883
 LL1  C2    C  CR16  0  -0.296   3.5369   0.3495  -0.0124
 LL1  C3    C  CR56  0   0.422   2.1898   0.7231  -0.0460
 LL1  N11   N  NR15  0  -0.534   1.6025   1.9411  -0.1171
 LL1  N12   N  N     0  -0.242   0.2806   1.8676  -0.1142
 LL1  C13   C  CR5   0   0.221  -0.0428   0.5941  -0.0435
 LL1  C14   C  CR6   0   0.157  -1.4495   0.1998  -0.0166
 LL1  C15   C  CR16  0  -0.404  -1.8759  -1.0559  -0.4436
 LL1  C16   C  CR16  0  -0.059  -3.2278  -1.3600  -0.4005
 LL1  N17   N  N     0  -0.408  -4.1615  -0.5183   0.0244
 LL1  C18   C  CR16  0  -0.061  -3.7551   0.6825   0.4258
 LL1  C19   C  CR16  0  -0.357  -2.4318   1.0858   0.4279
 LL1  H5    H  HCR6  0   0.256   0.6670  -2.3231   0.1990
 LL1  H6    H  HCR6  0   0.260   3.0220  -2.9976   0.2532
 LL1  H1    H  HCR6  0   0.264   4.8310  -1.3323   0.1190
 LL1  H2    H  HCR6  0   0.275   4.3298   1.0838  -0.0582
 LL1  H15   H  HCR6  0   0.264  -1.1839  -1.7906  -0.8308
 LL1  H16   H  HCR6  0   0.266  -3.5674  -2.3338  -0.7353
 LL1  H18   H  HCR6  0   0.264  -4.5248   1.3644   0.7703
 LL1  H19   H  HCR6  0   0.266  -2.1697   2.0735   0.7811
 LL1  HN11  H  HNR5  0   0.423   2.0505   2.8407  -0.1876

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
 LL1  C3   C4    aromatic  1.406  0.020  1.406
 LL1  C13  C4    aromatic  1.430  0.020  1.430
 LL1  C4   C5    aromatic  1.403  0.020  1.403
 LL1  C5   C6    aromatic  1.376  0.020  1.376
 LL1  C5   H5    single    0.930  0.020  1.080
 LL1  C1   C6    aromatic  1.410  0.020  1.410
 LL1  C6   H6    single    0.930  0.020  1.080
 LL1  C2   C1    aromatic  1.375  0.020  1.375
 LL1  C1   H1    single    0.930  0.020  1.080
 LL1  C3   C2    aromatic  1.398  0.020  1.398
 LL1  C2   H2    single    0.930  0.020  1.080
 LL1  N11  C3    aromatic  1.354  0.020  1.354
 LL1  N11  N12   aromatic  1.324  0.020  1.324
 LL1  N12  C13   aromatic  1.316  0.020  1.316
 LL1  C13  C14   single    1.461  0.020  1.461
 LL1  C15  C14   aromatic  1.393  0.020  1.393
 LL1  C14  C19   aromatic  1.396  0.020  1.396
 LL1  C15  C16   aromatic  1.386  0.020  1.386
 LL1  C15  H15   single    0.930  0.020  1.080
 LL1  C16  N17   aromatic  1.327  0.020  1.327
 LL1  C16  H16   single    0.930  0.020  1.080
 LL1  N17  C18   aromatic  1.330  0.020  1.330
 LL1  C19  C18   aromatic  1.383  0.020  1.383
 LL1  C18  H18   single    0.930  0.020  1.080
 LL1  C19  H19   single    0.930  0.020  1.080
 LL1  N11  HN11  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
 LL1  C13   C4   C3   104.07  3.000
 LL1  C13   C4   C5   136.81  3.000
 LL1  C3    C4   C5   119.09  3.000
 LL1  H5    C5   C6   120.00  3.000
 LL1  H5    C5   C4   121.54  3.000
 LL1  C6    C5   C4   118.46  3.000
 LL1  H6    C6   C1   119.09  3.000
 LL1  H6    C6   C5   119.56  3.000
 LL1  C1    C6   C5   121.35  3.000
 LL1  H1    C1   C2   119.31  3.000
 LL1  H1    C1   C6   119.10  3.000
 LL1  C2    C1   C6   121.58  3.000
 LL1  H2    C2   C3   121.58  3.000
 LL1  H2    C2   C1   121.71  3.000
 LL1  C3    C2   C1   116.71  3.000
 LL1  N11   C3   C2   131.26  3.000
 LL1  N11   C3   C4   105.94  3.000
 LL1  C2    C3   C4   122.80  3.000
 LL1  HN11  N11  N12  119.59  3.000
 LL1  HN11  N11  C3   127.88  3.000
 LL1  N12   N11  C3   112.52  3.000
 LL1  C13   N12  N11  107.41  3.000
 LL1  C14   C13  N12  119.91  3.000
 LL1  C14   C13  C4   130.03  3.000
 LL1  N12   C13  C4   110.05  3.000
 LL1  C19   C14  C15  117.03  3.000
 LL1  C19   C14  C13  120.81  3.000
 LL1  C15   C14  C13  122.15  3.000
 LL1  H15   C15  C16  119.10  3.000
 LL1  H15   C15  C14  121.77  3.000
 LL1  C16   C15  C14  119.11  3.000
 LL1  H16   C16  N17  116.62  3.000
 LL1  H16   C16  C15  119.52  3.000
 LL1  N17   C16  C15  123.85  3.000
 LL1  C18   N17  C16  117.02  3.000
 LL1  H18   C18  C19  119.68  3.000
 LL1  H18   C18  N17  116.53  3.000
 LL1  C19   C18  N17  123.79  3.000
 LL1  H19   C19  C18  119.92  3.000
 LL1  H19   C19  C14  120.89  3.000
 LL1  C18   C19  C14  119.19  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
 LL1  CONST_01  C1    C2   C3   C4     0.00  0.0  0
 LL1  CONST_02  N12   N11  C3   C4     0.00  0.0  0
 LL1  CONST_03  N11   N12  C13  C4     0.00  0.0  0
 LL1  CONST_06  C1    C6   C5   C4     0.00  0.0  0
 LL1  CONST_07  C2    C3   C4   C5     0.00  0.0  0
 LL1  CONST_08  N11   C3   C4   C5   180.00  0.0  0
 LL1  CONST_09  N12   C13  C4   C5   180.00  0.0  0
 LL1  CONST_10  C14   C13  C4   C5     0.00  0.0  0
 LL1  CONST_11  C2    C1   C6   C5     0.00  0.0  0
 LL1  CONST_12  C3    C4   C5   C6     0.00  0.0  0
 LL1  CONST_13  C13   C4   C5   C6   180.00  0.0  0
 LL1  CONST_14  C3    C2   C1   C6     0.00  0.0  0
 LL1  CONST_15  N11   C3   C2   C1   180.00  0.0  0
 LL1  CONST_16  C13   C4   C3   C2   180.00  0.0  0
 LL1  CONST_17  N12   N11  C3   C2   180.00  0.0  0
 LL1  CONST_18  N12   C13  C4   C3     0.00  0.0  0
 LL1  CONST_19  C14   C13  C4   C3   180.00  0.0  0
 LL1  CONST_20  C13   N12  N11  C3     0.00  0.0  0
 LL1  CONST_21  C13   C4   C3   N11    0.00  0.0  0
 LL1  CONST_22  C14   C13  N12  N11  180.00  0.0  0
 LL1  CONST_25  C16   C15  C14  C13  180.00  0.0  0
 LL1  CONST_26  C18   C19  C14  C13  180.00  0.0  0
 LL1  CONST_27  N17   C16  C15  C14    0.00  0.0  0
 LL1  CONST_28  N17   C18  C19  C14    0.00  0.0  0
 LL1  CONST_29  C18   C19  C14  C15    0.00  0.0  0
 LL1  CONST_30  C18   N17  C16  C15    0.00  0.0  0
 LL1  CONST_31  C19   C14  C15  C16    0.00  0.0  0
 LL1  CONST_32  C19   C18  N17  C16    0.00  0.0  0
 LL1  CONST_33  H2    C2   C3   C4   180.00  0.0  0
 LL1  CONST_34  HN11  N11  C3   C4   180.00  0.0  0
 LL1  CONST_35  H6    C6   C5   C4   180.00  0.0  0
 LL1  CONST_36  H1    C1   C6   C5   180.00  0.0  0
 LL1  CONST_37  H5    C5   C6   C1   180.00  0.0  0
 LL1  CONST_38  H15   C15  C14  C13    0.00  0.0  0
 LL1  CONST_39  H19   C19  C14  C13    0.00  0.0  0
 LL1  CONST_40  H16   C16  C15  C14  180.00  0.0  0
 LL1  CONST_41  H18   C18  C19  C14  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
 LL1  plan-1  C13   0.020
 LL1  plan-1  C14   0.020
 LL1  plan-1  C15   0.020
 LL1  plan-1  C16   0.020
 LL1  plan-1  N17   0.020
 LL1  plan-1  C18   0.020
 LL1  plan-1  C19   0.020
 LL1  plan-1  H15   0.020
 LL1  plan-1  H16   0.020
 LL1  plan-1  H18   0.020
 LL1  plan-1  H19   0.020
 LL1  plan-2  C4    0.020
 LL1  plan-2  C5    0.020
 LL1  plan-2  C6    0.020
 LL1  plan-2  C1    0.020
 LL1  plan-2  C2    0.020
 LL1  plan-2  C3    0.020
 LL1  plan-2  N11   0.020
 LL1  plan-2  N12   0.020
 LL1  plan-2  C13   0.020
 LL1  plan-2  C14   0.020
 LL1  plan-2  H5    0.020
 LL1  plan-2  H6    0.020
 LL1  plan-2  H1    0.020
 LL1  plan-2  H2    0.020
 LL1  plan-2  HN11  0.020

