# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 05:34:49 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 5-bromo-1H-indazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]c2ccc(Br)cc12
#
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
 5B1  5B1  5-bromo-1H-indazol-3-amine  ligand  17  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5B1
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
 5B1  C7    C   CR56  0  -0.120   1.4687   0.3002   0.0463
 5B1  C6    C   CR16  0  -0.279   0.1415   0.7373   0.0714
 5B1  C1    C   CR5   0   0.364   2.7455   0.9449   0.0590
 5B1  N1    N   NH2   0  -0.846   2.9773   2.2963   0.1678
 5B1  C5    C   CR6   0  -0.131  -0.8394  -0.2262   0.0407
 5B1  C4    C   CR16  0  -0.240  -0.5379  -1.6024  -0.0096
 5B1  BR1   BR  BR    0  -0.059  -2.6582   0.2961   0.0697
 5B1  C3    C   CR16  0  -0.288   0.7652  -2.0415  -0.0290
 5B1  C2    C   CR56  0   0.432   1.7740  -1.0708  -0.0002
 5B1  N3    N   NR15  0  -0.564   3.1157  -1.1581  -0.0010
 5B1  N2    N   N     0  -0.283   3.7065   0.0577   0.0227
 5B1  H6    H   HCR6  0   0.276  -0.0975   1.7921   0.1138
 5B1  HN1   H   HNH2  0   0.384   2.3014   2.8739  -0.3084
 5B1  HN1A  H   HNH2  0   0.379   3.9156   2.5703  -0.0826
 5B1  H4    H   HCR6  0   0.281  -1.3384  -2.3294  -0.0324
 5B1  H3    H   HCR6  0   0.280   0.9903  -3.0988  -0.0665
 5B1  HN3   H   HNR5  0   0.414   3.6856  -1.9848  -0.0509

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
 5B1  C7  C6    aromatic  1.398  0.020  1.398
 5B1  C7  C1    aromatic  1.430  0.020  1.430
 5B1  C7  C2    aromatic  1.405  0.020  1.405
 5B1  C6  C5    aromatic  1.375  0.020  1.375
 5B1  C1  N1    single    1.375  0.020  1.375
 5B1  C1  N2    aromatic  1.308  0.020  1.308
 5B1  C5  C4    aromatic  1.410  0.020  1.410
 5B1  C5  BR1   single    1.892  0.020  1.892
 5B1  C4  C3    aromatic  1.375  0.020  1.375
 5B1  C3  C2    aromatic  1.400  0.020  1.400
 5B1  C2  N3    aromatic  1.345  0.020  1.345
 5B1  N3  N2    aromatic  1.352  0.020  1.352
 5B1  C6  H6    single    0.930  0.020  1.080
 5B1  N1  HN1   single    0.890  0.020  1.040
 5B1  N1  HN1A  single    0.890  0.020  1.040
 5B1  C4  H4    single    0.930  0.020  1.080
 5B1  C3  H3    single    0.930  0.020  1.080
 5B1  N3  HN3   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
 5B1  C2    C7  C1   104.25  3.000
 5B1  C2    C7  C6   120.80  3.000
 5B1  C1    C7  C6   134.96  3.000
 5B1  H6    C6  C5   121.74  3.000
 5B1  H6    C6  C7   121.01  3.000
 5B1  C5    C6  C7   117.25  3.000
 5B1  N2    C1  N1   123.00  3.000
 5B1  N2    C1  C7   110.47  3.000
 5B1  N1    C1  C7   126.44  3.000
 5B1  HN1A  N1  HN1  110.52  3.000
 5B1  HN1A  N1  C1   113.83  3.000
 5B1  HN1   N1  C1   114.36  3.000
 5B1  BR1   C5  C4   118.39  3.000
 5B1  BR1   C5  C6   119.46  3.000
 5B1  C4    C5  C6   122.15  3.000
 5B1  H4    C4  C3   119.10  3.000
 5B1  H4    C4  C5   119.91  3.000
 5B1  C3    C4  C5   120.99  3.000
 5B1  H3    C3  C2   121.90  3.000
 5B1  H3    C3  C4   120.65  3.000
 5B1  C2    C3  C4   117.45  3.000
 5B1  N3    C2  C3   132.36  3.000
 5B1  N3    C2  C7   106.27  3.000
 5B1  C3    C2  C7   121.37  3.000
 5B1  HN3   N3  N2   119.52  3.000
 5B1  HN3   N3  C2   128.25  3.000
 5B1  N2    N3  C2   112.19  3.000
 5B1  N3    N2  C1   106.82  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
 5B1  CONST_01  C4   C5  C6  C7     0.00  0.0  0
 5B1  CONST_02  N3   N2  C1  C7     0.00  0.0  0
 5B1  CONST_03  C4   C3  C2  C7     0.00  0.0  0
 5B1  CONST_04  N2   N3  C2  C7     0.00  0.0  0
 5B1  CONST_05  N2   C1  C7  C6   180.00  0.0  0
 5B1  CONST_06  C3   C2  C7  C6     0.00  0.0  0
 5B1  CONST_07  N3   C2  C7  C6   180.00  0.0  0
 5B1  CONST_08  C3   C4  C5  C6     0.00  0.0  0
 5B1  CONST_09  C5   C6  C7  C1   180.00  0.0  0
 5B1  CONST_10  C3   C2  C7  C1   180.00  0.0  0
 5B1  CONST_11  N3   C2  C7  C1     0.00  0.0  0
 5B1  CONST_12  C2   N3  N2  C1     0.00  0.0  0
 5B1  CONST_13  C2   C7  C6  C5     0.00  0.0  0
 5B1  CONST_14  C2   C3  C4  C5     0.00  0.0  0
 5B1  CONST_15  N3   C2  C3  C4   180.00  0.0  0
 5B1  CONST_16  N2   N3  C2  C3   180.00  0.0  0
 5B1  CONST_17  N2   C1  C7  C2     0.00  0.0  0
 5B1  CONST_18  BR1  C5  C6  C7   180.00  0.0  0
 5B1  CONST_19  N1   C1  C7  C6     0.00  0.0  0
 5B1  CONST_20  C2   C7  C1  N1   180.00  0.0  0
 5B1  CONST_21  N3   N2  C1  N1   180.00  0.0  0
 5B1  CONST_22  C3   C4  C5  BR1  180.00  0.0  0
 5B1  CONST_23  H3   C3  C2  C7   180.00  0.0  0
 5B1  CONST_24  HN3  N3  C2  C7   180.00  0.0  0
 5B1  CONST_25  H4   C4  C5  C6   180.00  0.0  0
 5B1  CONST_26  H6   C6  C7  C1     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
 5B1  plan-1  C7    0.020
 5B1  plan-1  C6    0.020
 5B1  plan-1  C1    0.020
 5B1  plan-1  N1    0.020
 5B1  plan-1  C5    0.020
 5B1  plan-1  C4    0.020
 5B1  plan-1  BR1   0.020
 5B1  plan-1  C3    0.020
 5B1  plan-1  C2    0.020
 5B1  plan-1  N3    0.020
 5B1  plan-1  N2    0.020
 5B1  plan-1  H6    0.020
 5B1  plan-1  H4    0.020
 5B1  plan-1  H3    0.020
 5B1  plan-1  HN3   0.020
 5B1  plan-2  C1    0.020
 5B1  plan-2  N1    0.020
 5B1  plan-2  HN1   0.020
 5B1  plan-2  HN1A  0.020

