# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:10:01 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 6-bromanyl-1~{H}-indazol-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Br)cc2[nH]ncc12
#
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
 HS0  HS0  6-bromanyl-1~{H}-indazol-4-amine  ligand  17  11  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HS0
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
 HS0  C10  C   CR56  0   0.428  25.8553  4.1018  -18.7712
 HS0  BR1  BR  BR    0  -0.059  29.7149  2.7335  -18.5748
 HS0  C02  C   CR6   0  -0.116  27.9871  3.2354  -19.1658
 HS0  C03  C   CR16  0  -0.343  27.6986  3.0600  -20.5277
 HS0  C04  C   CR6   0   0.280  26.4512  3.4097  -21.0365
 HS0  N05  N   NH2   0  -0.854  26.1201  3.2018  -22.3433
 HS0  C06  C   CR56  0  -0.146  25.5149  3.9435  -20.1231
 HS0  C07  C   CR15  0  -0.113  24.1785  4.4141  -20.2072
 HS0  N08  N   N     0  -0.228  23.7518  4.8172  -19.0375
 HS0  N09  N   NR15  0  -0.552  24.7606  4.6291  -18.1805
 HS0  C11  C   CR16  0  -0.315  27.1052  3.7496  -18.2441
 HS0  H1   H   HCR6  0   0.273  28.4467  2.6506  -21.1941
 HS0  H2   H   HNH2  0   0.391  25.3765  3.7586  -22.7310
 HS0  H3   H   HNH2  0   0.390  26.8790  3.0526  -22.9883
 HS0  H4   H   HCR5  0   0.268  23.5341  4.4667  -21.0721
 HS0  H5   H   HNR5  0   0.416  24.6447  4.8742  -17.2103
 HS0  H6   H   HCR6  0   0.280  27.3475  3.8765  -17.1988

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
 HS0  N05  C04  single    1.364  0.020  1.364
 HS0  C04  C03  aromatic  1.392  0.020  1.392
 HS0  C04  C06  aromatic  1.413  0.020  1.413
 HS0  C03  C02  aromatic  1.403  0.020  1.403
 HS0  C07  C06  aromatic  1.419  0.020  1.419
 HS0  C07  N08  aromatic  1.309  0.020  1.309
 HS0  C06  C10  aromatic  1.403  0.020  1.403
 HS0  C02  BR1  single    1.894  0.020  1.894
 HS0  C02  C11  aromatic  1.375  0.020  1.375
 HS0  N08  N09  aromatic  1.337  0.020  1.337
 HS0  C10  C11  aromatic  1.401  0.020  1.401
 HS0  C10  N09  aromatic  1.351  0.020  1.351
 HS0  C03  H1   single    0.930  0.020  1.080
 HS0  N05  H2   single    0.890  0.020  1.040
 HS0  N05  H3   single    0.890  0.020  1.040
 HS0  C07  H4   single    0.930  0.020  1.080
 HS0  N09  H5   single    0.860  0.020  1.020
 HS0  C11  H6   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
 HS0  C11  C10  N09  131.02  3.000
 HS0  N09  C10  C06  105.58  3.000
 HS0  C11  C10  C06  123.40  3.000
 HS0  C11  C02  C03  124.43  3.000
 HS0  C11  C02  BR1  118.36  3.000
 HS0  C03  C02  BR1  117.22  3.000
 HS0  H1   C03  C04  119.30  3.000
 HS0  H1   C03  C02  120.19  3.000
 HS0  C04  C03  C02  120.51  3.000
 HS0  C06  C04  N05  121.08  3.000
 HS0  C06  C04  C03  116.91  3.000
 HS0  N05  C04  C03  121.97  3.000
 HS0  H3   N05  H2   113.08  3.000
 HS0  H3   N05  C04  116.95  3.000
 HS0  H2   N05  C04  117.65  3.000
 HS0  C07  C06  C04  135.31  3.000
 HS0  C07  C06  C10  104.37  3.000
 HS0  C04  C06  C10  120.32  3.000
 HS0  H4   C07  N08  120.42  3.000
 HS0  H4   C07  C06  128.72  3.000
 HS0  N08  C07  C06  110.86  3.000
 HS0  N09  N08  C07  106.48  3.000
 HS0  H5   N09  N08  119.75  3.000
 HS0  H5   N09  C10  127.53  3.000
 HS0  N08  N09  C10  112.71  3.000
 HS0  H6   C11  C02  123.26  3.000
 HS0  H6   C11  C10  122.30  3.000
 HS0  C02  C11  C10  114.44  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
 HS0  CONST_01  C03  C04  C06  C10    0.00  0.0  0
 HS0  CONST_02  N08  C07  C06  C10    0.00  0.0  0
 HS0  CONST_03  C03  C02  C11  C10    0.00  0.0  0
 HS0  CONST_04  C07  N08  N09  C10    0.00  0.0  0
 HS0  CONST_05  C06  C04  C03  C02    0.00  0.0  0
 HS0  CONST_06  C06  C10  C11  C02    0.00  0.0  0
 HS0  CONST_07  N09  C10  C11  C02  180.00  0.0  0
 HS0  CONST_08  C07  C06  C04  C03  180.00  0.0  0
 HS0  CONST_09  C11  C02  C03  C04    0.00  0.0  0
 HS0  CONST_10  N08  C07  C06  C04  180.00  0.0  0
 HS0  CONST_11  C11  C10  C06  C04    0.00  0.0  0
 HS0  CONST_12  N09  C10  C06  C04  180.00  0.0  0
 HS0  CONST_13  N09  N08  C07  C06    0.00  0.0  0
 HS0  CONST_14  N08  N09  C10  C06    0.00  0.0  0
 HS0  CONST_15  C11  C10  C06  C07  180.00  0.0  0
 HS0  CONST_16  N09  C10  C06  C07    0.00  0.0  0
 HS0  CONST_17  C11  C10  N09  N08  180.00  0.0  0
 HS0  CONST_18  N05  C04  C06  C10  180.00  0.0  0
 HS0  CONST_19  BR1  C02  C11  C10  180.00  0.0  0
 HS0  CONST_20  C04  C03  C02  BR1  180.00  0.0  0
 HS0  CONST_21  N05  C04  C03  C02  180.00  0.0  0
 HS0  CONST_22  C07  C06  C04  N05    0.00  0.0  0
 HS0  CONST_23  H4   C07  C06  C10  180.00  0.0  0
 HS0  CONST_24  H6   C11  C02  C03  180.00  0.0  0
 HS0  CONST_25  H1   C03  C04  C06  180.00  0.0  0
 HS0  CONST_26  H5   N09  C10  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
 HS0  plan-1  C10  0.020
 HS0  plan-1  BR1  0.020
 HS0  plan-1  C02  0.020
 HS0  plan-1  C03  0.020
 HS0  plan-1  C04  0.020
 HS0  plan-1  N05  0.020
 HS0  plan-1  C06  0.020
 HS0  plan-1  C07  0.020
 HS0  plan-1  N08  0.020
 HS0  plan-1  N09  0.020
 HS0  plan-1  C11  0.020
 HS0  plan-1  H1   0.020
 HS0  plan-1  H4   0.020
 HS0  plan-1  H5   0.020
 HS0  plan-1  H6   0.020
 HS0  plan-2  C04  0.020
 HS0  plan-2  N05  0.020
 HS0  plan-2  H2   0.020
 HS0  plan-2  H3   0.020

