# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:40:21 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 3-(1~{H}-indol-6-yl)-1~{H}-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]nc(c1)c2ccc3cc[nH]c3c2
#
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
 JCZ  JCZ  3-(1~{H}-indol-6-yl)-1~{H}-pyrazol-5-amine  ligand  25  15  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JCZ
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
 JCZ  C10  C  CR15  0  -0.420   4.0961   0.6917   0.0775
 JCZ  N12  N  NR15  0  -0.686   3.2659  -1.3822   0.0167
 JCZ  C13  C  CR16  0  -0.323   1.7436   1.8238   0.0662
 JCZ  C15  C  CR15  0  -0.587  -2.5722   0.8893  -0.0347
 JCZ  C02  C  CR5   0   0.551  -3.7268   0.1296  -0.0703
 JCZ  N03  N  NR15  0  -0.481  -3.3252  -1.1544  -0.0848
 JCZ  N04  N  N     0  -0.332  -1.9914  -1.2913  -0.0586
 JCZ  C05  C  CR5   0   0.283  -1.5225  -0.0570  -0.0310
 JCZ  C06  C  CR6   0   0.036  -0.0788   0.2030  -0.0001
 JCZ  C07  C  CR16  0  -0.364   0.8253  -0.8505  -0.0094
 JCZ  C08  C  CR56  0   0.385   2.1828  -0.5515   0.0189
 JCZ  C09  C  CR56  0   0.048   2.6700   0.7748   0.0570
 JCZ  C11  C  CR15  0  -0.029   4.4097  -0.6372   0.0519
 JCZ  C14  C  CR16  0  -0.348   0.3965   1.5315   0.0378
 JCZ  H1   H  HCR5  0   0.249   4.7982   1.5092   0.1071
 JCZ  H2   H  HNR5  0   0.409   3.2339  -2.3874  -0.0051
 JCZ  H3   H  HCR6  0   0.244   2.0757   2.8543   0.0950
 JCZ  H4   H  HCR5  0   0.260  -2.5135   1.9648  -0.0130
 JCZ  H5   H  HNH2  0   0.390  -5.2248   1.4395   0.1373
 JCZ  H6   H  HNH2  0   0.386  -5.6980  -0.1432   0.2773
 JCZ  H7   H  HNR5  0   0.412  -3.9104  -1.9736  -0.1197
 JCZ  H8   H  HCR6  0   0.252   0.4802  -1.8764  -0.0387
 JCZ  H9   H  HCR5  0   0.280   5.3746  -1.1184   0.0559
 JCZ  H10  H  HCR6  0   0.242  -0.3146   2.3473   0.0446
 JCZ  N01  N  NH2   0  -0.857  -5.0477   0.4929  -0.1589

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
 JCZ  N03  N04  aromatic  1.341  0.020  1.341
 JCZ  N03  C02  aromatic  1.345  0.020  1.345
 JCZ  N04  C05  aromatic  1.321  0.020  1.321
 JCZ  N01  C02  single    1.373  0.020  1.373
 JCZ  C02  C15  aromatic  1.383  0.020  1.383
 JCZ  C05  C15  aromatic  1.413  0.020  1.413
 JCZ  C05  C06  single    1.467  0.020  1.467
 JCZ  C06  C14  aromatic  1.411  0.020  1.411
 JCZ  C06  C07  aromatic  1.388  0.020  1.388
 JCZ  C14  C13  aromatic  1.379  0.020  1.379
 JCZ  C07  C08  aromatic  1.390  0.020  1.390
 JCZ  C13  C09  aromatic  1.400  0.020  1.400
 JCZ  C08  C09  aromatic  1.414  0.020  1.414
 JCZ  C08  N12  aromatic  1.365  0.020  1.365
 JCZ  C09  C10  aromatic  1.429  0.020  1.429
 JCZ  N12  C11  aromatic  1.365  0.020  1.365
 JCZ  C10  C11  aromatic  1.366  0.020  1.366
 JCZ  C10  H1   single    0.930  0.020  1.080
 JCZ  N12  H2   single    0.860  0.020  1.020
 JCZ  C13  H3   single    0.930  0.020  1.080
 JCZ  C15  H4   single    0.930  0.020  1.080
 JCZ  N01  H5   single    0.890  0.020  1.040
 JCZ  N01  H6   single    0.890  0.020  1.040
 JCZ  N03  H7   single    0.860  0.020  1.020
 JCZ  C07  H8   single    0.930  0.020  1.080
 JCZ  C11  H9   single    0.930  0.020  1.080
 JCZ  C14  H10  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
 JCZ  H1   C10  C11  126.08  3.000
 JCZ  H1   C10  C09  127.32  3.000
 JCZ  C11  C10  C09  106.59  3.000
 JCZ  H2   N12  C11  124.92  3.000
 JCZ  H2   N12  C08  125.65  3.000
 JCZ  C11  N12  C08  109.43  3.000
 JCZ  H3   C13  C14  120.13  3.000
 JCZ  H3   C13  C09  120.68  3.000
 JCZ  C14  C13  C09  119.19  3.000
 JCZ  H4   C15  C05  128.90  3.000
 JCZ  H4   C15  C02  126.48  3.000
 JCZ  C05  C15  C02  104.62  3.000
 JCZ  N03  C02  N01  122.62  3.000
 JCZ  N01  C02  C15  131.28  3.000
 JCZ  N03  C02  C15  105.99  3.000
 JCZ  H7   N03  N04  119.70  3.000
 JCZ  H7   N03  C02  127.09  3.000
 JCZ  N04  N03  C02  113.21  3.000
 JCZ  C05  N04  N03  104.96  3.000
 JCZ  C06  C05  N04  121.03  3.000
 JCZ  C06  C05  C15  127.75  3.000
 JCZ  N04  C05  C15  111.22  3.000
 JCZ  C14  C06  C07  119.68  3.000
 JCZ  C07  C06  C05  120.41  3.000
 JCZ  C14  C06  C05  119.91  3.000
 JCZ  H8   C07  C08  121.03  3.000
 JCZ  H8   C07  C06  120.77  3.000
 JCZ  C08  C07  C06  118.20  3.000
 JCZ  C09  C08  C07  122.61  3.000
 JCZ  C09  C08  N12  107.31  3.000
 JCZ  C07  C08  N12  130.08  3.000
 JCZ  C08  C09  C13  118.38  3.000
 JCZ  C08  C09  C10  106.85  3.000
 JCZ  C13  C09  C10  134.77  3.000
 JCZ  H9   C11  N12  120.41  3.000
 JCZ  H9   C11  C10  129.77  3.000
 JCZ  N12  C11  C10  109.82  3.000
 JCZ  H10  C14  C06  119.23  3.000
 JCZ  H10  C14  C13  118.82  3.000
 JCZ  C06  C14  C13  121.94  3.000
 JCZ  H6   N01  H5   110.61  3.000
 JCZ  H6   N01  C02  115.17  3.000
 JCZ  H5   N01  C02  113.50  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
 JCZ  CONST_01  C14  C13  C09  C10  180.00  0.0  0
 JCZ  CONST_02  C07  C08  C09  C10  180.00  0.0  0
 JCZ  CONST_03  N12  C08  C09  C10    0.00  0.0  0
 JCZ  CONST_04  C08  N12  C11  C10    0.00  0.0  0
 JCZ  CONST_05  C06  C07  C08  N12  180.00  0.0  0
 JCZ  CONST_06  C13  C09  C08  N12  180.00  0.0  0
 JCZ  CONST_07  C09  C10  C11  N12    0.00  0.0  0
 JCZ  CONST_08  C05  C06  C14  C13  180.00  0.0  0
 JCZ  CONST_09  C07  C06  C14  C13    0.00  0.0  0
 JCZ  CONST_10  C07  C08  C09  C13    0.00  0.0  0
 JCZ  CONST_11  C11  C10  C09  C13  180.00  0.0  0
 JCZ  CONST_12  N04  N03  C02  C15    0.00  0.0  0
 JCZ  CONST_13  N03  N04  C05  C15    0.00  0.0  0
 JCZ  CONST_14  C14  C06  C05  C15    0.00  0.0  0
 JCZ  CONST_15  C07  C06  C05  C15  180.00  0.0  0
 JCZ  CONST_16  C05  N04  N03  C02    0.00  0.0  0
 JCZ  CONST_17  N04  C05  C15  C02    0.00  0.0  0
 JCZ  CONST_18  C06  C05  C15  C02  180.00  0.0  0
 JCZ  CONST_19  C06  C05  N04  N03  180.00  0.0  0
 JCZ  CONST_20  C05  C15  C02  N03    0.00  0.0  0
 JCZ  CONST_21  C14  C06  C05  N04  180.00  0.0  0
 JCZ  CONST_22  C07  C06  C05  N04    0.00  0.0  0
 JCZ  CONST_23  C08  C07  C06  C05  180.00  0.0  0
 JCZ  CONST_24  C09  C13  C14  C06    0.00  0.0  0
 JCZ  CONST_25  C09  C08  C07  C06    0.00  0.0  0
 JCZ  CONST_26  C11  N12  C08  C07  180.00  0.0  0
 JCZ  CONST_27  C14  C06  C07  C08    0.00  0.0  0
 JCZ  CONST_28  C14  C13  C09  C08    0.00  0.0  0
 JCZ  CONST_29  C11  C10  C09  C08    0.00  0.0  0
 JCZ  CONST_30  C11  N12  C08  C09    0.00  0.0  0
 JCZ  CONST_31  N04  N03  C02  N01  180.00  0.0  0
 JCZ  CONST_32  C05  C15  C02  N01  180.00  0.0  0
 JCZ  CONST_33  H3   C13  C09  C10    0.00  0.0  0
 JCZ  CONST_34  H2   N12  C11  C10  180.00  0.0  0
 JCZ  CONST_35  H8   C07  C08  N12    0.00  0.0  0
 JCZ  CONST_36  H1   C10  C11  N12  180.00  0.0  0
 JCZ  CONST_37  H7   N03  C02  C15  180.00  0.0  0
 JCZ  CONST_38  H4   C15  C02  N03  180.00  0.0  0
 JCZ  CONST_39  H10  C14  C06  C05    0.00  0.0  0
 JCZ  CONST_40  H9   C11  N12  C08  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
 JCZ  plan-1  C15  0.020
 JCZ  plan-1  C02  0.020
 JCZ  plan-1  N03  0.020
 JCZ  plan-1  N04  0.020
 JCZ  plan-1  C05  0.020
 JCZ  plan-1  C06  0.020
 JCZ  plan-1  H4   0.020
 JCZ  plan-1  H7   0.020
 JCZ  plan-1  N01  0.020
 JCZ  plan-2  C10  0.020
 JCZ  plan-2  N12  0.020
 JCZ  plan-2  C13  0.020
 JCZ  plan-2  C05  0.020
 JCZ  plan-2  C06  0.020
 JCZ  plan-2  C07  0.020
 JCZ  plan-2  C08  0.020
 JCZ  plan-2  C09  0.020
 JCZ  plan-2  C11  0.020
 JCZ  plan-2  C14  0.020
 JCZ  plan-2  H1   0.020
 JCZ  plan-2  H2   0.020
 JCZ  plan-2  H3   0.020
 JCZ  plan-2  H8   0.020
 JCZ  plan-2  H9   0.020
 JCZ  plan-2  H10  0.020
 JCZ  plan-3  C02  0.020
 JCZ  plan-3  H5   0.020
 JCZ  plan-3  H6   0.020
 JCZ  plan-3  N01  0.020

