# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:09:34 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 3-bromanyl-2~{H}-indazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2n[nH]c(Br)c2c1
#
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
 J58  J58  3-bromanyl-2~{H}-indazol-5-amine  ligand  17  11  .  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_J58
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
 J58  C10  C   CR16  0  -0.281   2.6652   1.3458  -0.0100
 J58  C02  C   CR5   0   0.132  -0.7876   0.5429   0.0191
 J58  C05  C   CR56  0   0.228   1.2507   1.3618   0.0083
 J58  C06  C   CR56  0  -0.034   0.5378   0.1331  -0.0087
 J58  C07  C   CR16  0  -0.421   1.2048  -1.1106  -0.0393
 J58  C08  C   CR6   0   0.304   2.5794  -1.1074  -0.0638
 J58  C09  C   CR16  0  -0.317   3.2935   0.1390  -0.0479
 J58  N03  N   NR15  0  -0.434  -0.7781   1.8861   0.0494
 J58  N04  N   N     0  -0.300   0.4300   2.4168   0.0436
 J58  N11  N   NH2   0  -0.862   3.3179  -2.2717  -0.1612
 J58  BR   BR  BR    0   0.015  -2.3419  -0.4579   0.0185
 J58  H1   H   HCR6  0   0.264   3.2317   2.2679   0.0036
 J58  H2   H   HCR6  0   0.251   0.6485  -2.0404  -0.0434
 J58  H3   H   HCR6  0   0.266   4.3764   0.1058  -0.0691
 J58  H4   H   HNR5  0   0.434  -1.5862   2.4915   0.0720
 J58  H5   H   HNH2  0   0.378   2.8386  -3.1106   0.1254
 J58  H6   H   HNH2  0   0.378   4.2430  -2.2279   0.2360

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
 J58  BR   C02  single    1.849  0.020  1.849
 J58  N03  C02  aromatic  1.344  0.020  1.344
 J58  N03  N04  aromatic  1.320  0.020  1.320
 J58  C02  C06  aromatic  1.388  0.020  1.388
 J58  N04  C05  aromatic  1.337  0.020  1.337
 J58  C06  C05  aromatic  1.421  0.020  1.421
 J58  C06  C07  aromatic  1.412  0.020  1.412
 J58  C05  C10  aromatic  1.415  0.020  1.415
 J58  C07  C08  aromatic  1.375  0.020  1.375
 J58  C10  C09  aromatic  1.361  0.020  1.361
 J58  C08  C09  aromatic  1.437  0.020  1.437
 J58  C08  N11  single    1.382  0.020  1.382
 J58  C10  H1   single    0.930  0.020  1.080
 J58  C07  H2   single    0.930  0.020  1.080
 J58  C09  H3   single    0.930  0.020  1.080
 J58  N03  H4   single    0.860  0.020  1.020
 J58  N11  H5   single    0.890  0.020  1.040
 J58  N11  H6   single    0.890  0.020  1.040

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
 J58  H1   C10  C09  120.94  3.000
 J58  H1   C10  C05  120.90  3.000
 J58  C09  C10  C05  118.16  3.000
 J58  BR   C02  N03  123.17  3.000
 J58  N03  C02  C06  106.80  3.000
 J58  BR   C02  C06  130.03  3.000
 J58  N04  C05  C06  112.00  3.000
 J58  C06  C05  C10  119.46  3.000
 J58  N04  C05  C10  128.54  3.000
 J58  C07  C06  C05  121.68  3.000
 J58  C07  C06  C02  135.40  3.000
 J58  C05  C06  C02  102.93  3.000
 J58  H2   C07  C08  121.02  3.000
 J58  H2   C07  C06  120.90  3.000
 J58  C08  C07  C06  118.08  3.000
 J58  N11  C08  C09  117.78  3.000
 J58  N11  C08  C07  122.24  3.000
 J58  C09  C08  C07  119.93  3.000
 J58  H3   C09  C08  118.03  3.000
 J58  H3   C09  C10  119.28  3.000
 J58  C08  C09  C10  122.69  3.000
 J58  H4   N03  N04  119.44  3.000
 J58  H4   N03  C02  126.45  3.000
 J58  N04  N03  C02  114.10  3.000
 J58  N03  N04  C05  104.17  3.000
 J58  H6   N11  H5   111.15  3.000
 J58  H6   N11  C08  115.22  3.000
 J58  H5   N11  C08  115.28  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
 J58  CONST_01  N03  N04  C05  C10  180.00  0.0  0
 J58  CONST_02  C02  C06  C05  C10  180.00  0.0  0
 J58  CONST_03  C07  C06  C05  C10    0.00  0.0  0
 J58  CONST_04  C07  C08  C09  C10    0.00  0.0  0
 J58  CONST_05  C05  N04  N03  C02    0.00  0.0  0
 J58  CONST_06  N04  C05  C06  C02    0.00  0.0  0
 J58  CONST_07  C08  C07  C06  C02  180.00  0.0  0
 J58  CONST_08  N03  C02  C06  C05    0.00  0.0  0
 J58  CONST_09  C08  C07  C06  C05    0.00  0.0  0
 J58  CONST_10  C08  C09  C10  C05    0.00  0.0  0
 J58  CONST_11  N04  N03  C02  C06    0.00  0.0  0
 J58  CONST_12  N03  N04  C05  C06    0.00  0.0  0
 J58  CONST_13  C09  C10  C05  C06    0.00  0.0  0
 J58  CONST_14  C09  C08  C07  C06    0.00  0.0  0
 J58  CONST_15  N03  C02  C06  C07  180.00  0.0  0
 J58  CONST_16  N04  C05  C06  C07  180.00  0.0  0
 J58  CONST_17  N04  C05  C10  C09  180.00  0.0  0
 J58  CONST_18  N11  C08  C09  C10  180.00  0.0  0
 J58  CONST_19  BR   C02  C06  C05  180.00  0.0  0
 J58  CONST_20  N11  C08  C07  C06  180.00  0.0  0
 J58  CONST_21  BR   C02  C06  C07    0.00  0.0  0
 J58  CONST_22  BR   C02  N03  N04  180.00  0.0  0
 J58  CONST_23  H2   C07  C06  C02    0.00  0.0  0
 J58  CONST_24  H4   N03  N04  C05  180.00  0.0  0
 J58  CONST_25  H3   C09  C10  C05  180.00  0.0  0
 J58  CONST_26  H1   C10  C05  C06  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
 J58  plan-1  C10  0.020
 J58  plan-1  C02  0.020
 J58  plan-1  C05  0.020
 J58  plan-1  C06  0.020
 J58  plan-1  C07  0.020
 J58  plan-1  C08  0.020
 J58  plan-1  C09  0.020
 J58  plan-1  N03  0.020
 J58  plan-1  N04  0.020
 J58  plan-1  N11  0.020
 J58  plan-1  BR   0.020
 J58  plan-1  H1   0.020
 J58  plan-1  H2   0.020
 J58  plan-1  H3   0.020
 J58  plan-1  H4   0.020
 J58  plan-2  C08  0.020
 J58  plan-2  N11  0.020
 J58  plan-2  H5   0.020
 J58  plan-2  H6   0.020

