# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:41:00 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N
#
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
 JF8  JF8  5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile  ligand  26  17  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JF8
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
 JF8  C10  C  CR56  0   0.376   2.5016   0.6087  -0.1914
 JF8  C13  C  CR15  0  -0.418   4.3321  -0.7029   0.1766
 JF8  C15  C  CR5   0  -0.286  -2.3447  -0.3649  -0.0418
 JF8  C02  C  CR5   0   0.619  -3.4386   0.5069   0.0031
 JF8  N03  N  NR15  0  -0.490  -2.9136   1.7175   0.2134
 JF8  N04  N  N     0  -0.300  -1.5695   1.7127   0.3173
 JF8  C05  C  CR5   0   0.323  -1.2026   0.4659   0.1626
 JF8  C06  C  CR6   0   0.037   0.2108   0.0821   0.1855
 JF8  C07  C  CR16  0  -0.332   0.6013  -1.1904   0.6536
 JF8  C08  C  CR16  0  -0.326   1.9271  -1.5659   0.6995
 JF8  C09  C  CR56  0   0.054   2.9083  -0.6643   0.2724
 JF8  N11  N  NR15  0  -0.684   3.6278   1.2912  -0.5468
 JF8  C12  C  CR15  0  -0.025   4.7218   0.5062  -0.3255
 JF8  C14  C  CR16  0  -0.347   1.1674   0.9932  -0.2407
 JF8  N17  N  NS    0  -0.267  -2.5123  -2.8643  -0.5545
 JF8  H1   H  HCR5  0   0.250   4.9839  -1.5185   0.4457
 JF8  H2   H  HNH2  0   0.409  -5.3641   1.0190  -0.3511
 JF8  H3   H  HNH2  0   0.408  -5.0324  -0.6248  -0.4823
 JF8  H4   H  HNR5  0   0.429  -3.4177   2.5830   0.3297
 JF8  H5   H  HCR6  0   0.246  -0.1499  -1.8845   1.0072
 JF8  H6   H  HCR6  0   0.250   2.2023  -2.5451   1.0703
 JF8  H7   H  HNR5  0   0.412   3.6559   2.2255  -0.9200
 JF8  H8   H  HCR5  0   0.284   5.7109   0.8748  -0.5448
 JF8  H9   H  HCR6  0   0.259   0.8776   1.9678  -0.6122
 JF8  C16  C  CSP   0  -0.037  -2.4219  -1.7359  -0.3186
 JF8  N01  N  NH2   0  -0.842  -4.7621   0.2578  -0.0799

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
 JF8  N01  C02  single    1.349  0.020  1.349
 JF8  C02  N03  aromatic  1.336  0.020  1.336
 JF8  C02  C15  aromatic  1.400  0.020  1.400
 JF8  N03  N04  aromatic  1.348  0.020  1.348
 JF8  C15  C16  single    1.401  0.020  1.401
 JF8  C15  C05  aromatic  1.427  0.020  1.427
 JF8  C16  N17  triple    1.156  0.020  1.156
 JF8  N04  C05  aromatic  1.309  0.020  1.309
 JF8  C05  C06  single    1.465  0.020  1.465
 JF8  C06  C07  aromatic  1.411  0.020  1.411
 JF8  C06  C14  aromatic  1.388  0.020  1.388
 JF8  C07  C08  aromatic  1.379  0.020  1.379
 JF8  C14  C10  aromatic  1.389  0.020  1.389
 JF8  C08  C09  aromatic  1.399  0.020  1.399
 JF8  C10  C09  aromatic  1.415  0.020  1.415
 JF8  C10  N11  aromatic  1.364  0.020  1.364
 JF8  C09  C13  aromatic  1.428  0.020  1.428
 JF8  N11  C12  aromatic  1.365  0.020  1.365
 JF8  C13  C12  aromatic  1.366  0.020  1.366
 JF8  C13  H1   single    0.930  0.020  1.080
 JF8  N01  H2   single    0.890  0.020  1.040
 JF8  N01  H3   single    0.890  0.020  1.040
 JF8  N03  H4   single    0.860  0.020  1.020
 JF8  C07  H5   single    0.930  0.020  1.080
 JF8  C08  H6   single    0.930  0.020  1.080
 JF8  N11  H7   single    0.860  0.020  1.020
 JF8  C12  H8   single    0.930  0.020  1.080
 JF8  C14  H9   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
 JF8  C14  C10  N11  130.18  3.000
 JF8  N11  C10  C09  107.35  3.000
 JF8  C14  C10  C09  122.47  3.000
 JF8  H1   C13  C12  126.08  3.000
 JF8  H1   C13  C09  127.35  3.000
 JF8  C12  C13  C09  106.57  3.000
 JF8  C16  C15  C05  129.95  3.000
 JF8  C05  C15  C02  104.97  3.000
 JF8  C16  C15  C02  124.96  3.000
 JF8  N03  C02  N01  124.22  3.000
 JF8  N03  C02  C15  105.21  3.000
 JF8  N01  C02  C15  130.52  3.000
 JF8  H4   N03  N04  119.51  3.000
 JF8  H4   N03  C02  126.83  3.000
 JF8  N04  N03  C02  113.62  3.000
 JF8  C05  N04  N03  105.89  3.000
 JF8  C06  C05  N04  121.22  3.000
 JF8  C06  C05  C15  128.46  3.000
 JF8  N04  C05  C15  110.31  3.000
 JF8  C14  C06  C07  120.20  3.000
 JF8  C14  C06  C05  119.22  3.000
 JF8  C07  C06  C05  120.57  3.000
 JF8  H5   C07  C08  118.81  3.000
 JF8  H5   C07  C06  119.65  3.000
 JF8  C08  C07  C06  121.52  3.000
 JF8  H6   C08  C09  120.61  3.000
 JF8  H6   C08  C07  120.14  3.000
 JF8  C09  C08  C07  119.25  3.000
 JF8  C08  C09  C13  134.62  3.000
 JF8  C13  C09  C10  106.81  3.000
 JF8  C08  C09  C10  118.57  3.000
 JF8  H7   N11  C12  124.87  3.000
 JF8  H7   N11  C10  125.75  3.000
 JF8  C12  N11  C10  109.38  3.000
 JF8  H8   C12  N11  120.39  3.000
 JF8  H8   C12  C13  129.73  3.000
 JF8  N11  C12  C13  109.88  3.000
 JF8  H9   C14  C06  120.79  3.000
 JF8  H9   C14  C10  121.23  3.000
 JF8  C06  C14  C10  117.98  3.000
 JF8  N17  C16  C15  180.00  3.000
 JF8  H3   N01  H2   113.21  3.000
 JF8  H3   N01  C02  116.73  3.000
 JF8  H2   N01  C02  117.59  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
 JF8  CONST_01  C05  C06  C14  C10  180.00  0.0  0
 JF8  CONST_02  C07  C06  C14  C10    0.00  0.0  0
 JF8  CONST_03  C07  C08  C09  C10    0.00  0.0  0
 JF8  CONST_04  C12  C13  C09  C10    0.00  0.0  0
 JF8  CONST_05  C13  C12  N11  C10    0.00  0.0  0
 JF8  CONST_06  C07  C08  C09  C13  180.00  0.0  0
 JF8  CONST_07  C14  C10  C09  C13  180.00  0.0  0
 JF8  CONST_08  N11  C10  C09  C13    0.00  0.0  0
 JF8  CONST_09  N04  N03  C02  C15    0.00  0.0  0
 JF8  CONST_10  N03  N04  C05  C15    0.00  0.0  0
 JF8  CONST_13  C05  N04  N03  C02    0.00  0.0  0
 JF8  CONST_14  N04  C05  C15  C02    0.00  0.0  0
 JF8  CONST_15  C06  C05  C15  C02  180.00  0.0  0
 JF8  CONST_16  C05  C15  C02  N03    0.00  0.0  0
 JF8  CONST_17  C06  C05  N04  N03  180.00  0.0  0
 JF8  CONST_20  C08  C07  C06  C05  180.00  0.0  0
 JF8  CONST_21  C09  C08  C07  C06    0.00  0.0  0
 JF8  CONST_22  C09  C10  C14  C06    0.00  0.0  0
 JF8  CONST_23  N11  C10  C14  C06  180.00  0.0  0
 JF8  CONST_24  C14  C06  C07  C08    0.00  0.0  0
 JF8  CONST_25  C14  C10  C09  C08    0.00  0.0  0
 JF8  CONST_26  N11  C10  C09  C08  180.00  0.0  0
 JF8  CONST_27  C12  C13  C09  C08  180.00  0.0  0
 JF8  CONST_28  C12  N11  C10  C09    0.00  0.0  0
 JF8  CONST_29  N11  C12  C13  C09    0.00  0.0  0
 JF8  CONST_30  C14  C10  N11  C12  180.00  0.0  0
 JF8  CONST_31  N04  N03  C02  N01  180.00  0.0  0
 JF8  CONST_32  C05  C15  C02  N01  180.00  0.0  0
 JF8  CONST_33  C16  C15  C02  N03  180.00  0.0  0
 JF8  CONST_34  C16  C15  C05  N04  180.00  0.0  0
 JF8  CONST_35  C16  C15  C05  C06    0.00  0.0  0
 JF8  CONST_36  H6   C08  C09  C10  180.00  0.0  0
 JF8  CONST_37  H1   C13  C09  C10  180.00  0.0  0
 JF8  CONST_38  H8   C12  N11  C10  180.00  0.0  0
 JF8  CONST_39  H7   N11  C12  C13  180.00  0.0  0
 JF8  CONST_40  H4   N03  C02  C15  180.00  0.0  0
 JF8  CONST_41  H5   C07  C06  C05    0.00  0.0  0
 JF8  CONST_42  H9   C14  C06  C05    0.00  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
 JF8  plan-1  C15  0.020
 JF8  plan-1  C02  0.020
 JF8  plan-1  N03  0.020
 JF8  plan-1  N04  0.020
 JF8  plan-1  C05  0.020
 JF8  plan-1  C06  0.020
 JF8  plan-1  N17  0.020
 JF8  plan-1  H4   0.020
 JF8  plan-1  C16  0.020
 JF8  plan-1  N01  0.020
 JF8  plan-2  C10  0.020
 JF8  plan-2  C13  0.020
 JF8  plan-2  C05  0.020
 JF8  plan-2  C06  0.020
 JF8  plan-2  C07  0.020
 JF8  plan-2  C08  0.020
 JF8  plan-2  C09  0.020
 JF8  plan-2  N11  0.020
 JF8  plan-2  C12  0.020
 JF8  plan-2  C14  0.020
 JF8  plan-2  H1   0.020
 JF8  plan-2  H5   0.020
 JF8  plan-2  H6   0.020
 JF8  plan-2  H7   0.020
 JF8  plan-2  H8   0.020
 JF8  plan-2  H9   0.020
 JF8  plan-3  C02  0.020
 JF8  plan-3  H2   0.020
 JF8  plan-3  H3   0.020
 JF8  plan-3  N01  0.020

