# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 11:45:35 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 5-bromanyl-1~{H}-indole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1c[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
 8NZ  8NZ  '5-bromanyl-1~{H}-indole-3-carboxylic acid'  ligand  19  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8NZ
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
 8NZ  C2   C   C     0   0.462   2.9853  -1.4229  0.0202
 8NZ  C3   C   CR5   0  -0.196   2.4635  -0.0696  0.0171
 8NZ  C4   C   CR15  0   0.021   3.1932   1.0988  0.0139
 8NZ  C5   C   CR56  0   0.359   1.0572   1.7202  0.0131
 8NZ  C6   C   CR16  0  -0.286  -0.1274   2.4476  0.0119
 8NZ  C7   C   CR16  0  -0.254  -1.3142   1.7425  0.0146
 8NZ  C8   C   CR6   0  -0.110  -1.2966   0.3408  0.0184
 8NZ  O1   O   OH1   0  -0.606   4.3167  -1.4652  0.0207
 8NZ  BR   BR  BR    0  -0.059  -2.9528  -0.5772  0.0223
 8NZ  C9   C   CR16  0  -0.340  -0.1277  -0.3921  0.0192
 8NZ  C10  C   CR56  0   0.089   1.0801   0.3124  0.0165
 8NZ  N    N   NR15  0  -0.673   2.3572   2.1539  0.0114
 8NZ  O2   O   O     0  -0.456   2.2947  -2.4190  0.0223
 8NZ  H1   H   HCR5  0   0.309   4.2612   1.2453  0.0132
 8NZ  H2   H   HCR6  0   0.280  -0.1297   3.5294  0.0089
 8NZ  H3   H   HCR6  0   0.279  -2.2520   2.2811  0.0137
 8NZ  H4   H   HOH1  0   0.484   4.6135  -2.3868  0.0260
 8NZ  H5   H   HCR6  0   0.270  -0.1373  -1.4724  0.0219
 8NZ  H6   H   HNR5  0   0.426   2.6513   3.1179  0.0089

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
 8NZ  C7   C6   aromatic  1.380  0.020  1.380
 8NZ  C7   C8   aromatic  1.402  0.020  1.402
 8NZ  C6   C5   aromatic  1.390  0.020  1.390
 8NZ  BR   C8   single    1.894  0.020  1.894
 8NZ  C8   C9   aromatic  1.380  0.020  1.380
 8NZ  C5   N    aromatic  1.370  0.020  1.370
 8NZ  C5   C10  aromatic  1.408  0.020  1.408
 8NZ  N    C4   aromatic  1.346  0.020  1.346
 8NZ  C9   C10  aromatic  1.398  0.020  1.398
 8NZ  C10  C3   aromatic  1.435  0.020  1.435
 8NZ  C4   C3   aromatic  1.378  0.020  1.378
 8NZ  C3   C2   single    1.450  0.020  1.450
 8NZ  C2   O2   double    1.212  0.020  1.212
 8NZ  C2   O1   single    1.332  0.020  1.332
 8NZ  C4   H1   single    0.930  0.020  1.080
 8NZ  C6   H2   single    0.930  0.020  1.080
 8NZ  C7   H3   single    0.930  0.020  1.080
 8NZ  O1   H4   single    0.850  0.020  0.980
 8NZ  C9   H5   single    0.930  0.020  1.080
 8NZ  N    H6   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
 8NZ  O2   C2   O1   122.92  3.000
 8NZ  O1   C2   C3   112.90  3.000
 8NZ  O2   C2   C3   124.18  3.000
 8NZ  C10  C3   C4   106.55  3.000
 8NZ  C4   C3   C2   126.93  3.000
 8NZ  C10  C3   C2   126.52  3.000
 8NZ  H1   C4   N    120.58  3.000
 8NZ  H1   C4   C3   129.80  3.000
 8NZ  N    C4   C3   109.63  3.000
 8NZ  N    C5   C10  107.52  3.000
 8NZ  C10  C5   C6   122.48  3.000
 8NZ  N    C5   C6   130.00  3.000
 8NZ  H2   C6   C7   120.59  3.000
 8NZ  H2   C6   C5   121.67  3.000
 8NZ  C7   C6   C5   117.74  3.000
 8NZ  H3   C7   C8   120.59  3.000
 8NZ  H3   C7   C6   119.42  3.000
 8NZ  C8   C7   C6   119.99  3.000
 8NZ  C9   C8   BR   118.91  3.000
 8NZ  C9   C8   C7   122.81  3.000
 8NZ  BR   C8   C7   118.28  3.000
 8NZ  H4   O1   C2   109.67  3.000
 8NZ  H5   C9   C10  120.76  3.000
 8NZ  H5   C9   C8   121.58  3.000
 8NZ  C10  C9   C8   117.66  3.000
 8NZ  C9   C10  C5   119.33  3.000
 8NZ  C9   C10  C3   134.31  3.000
 8NZ  C5   C10  C3   106.36  3.000
 8NZ  H6   N    C5   125.41  3.000
 8NZ  H6   N    C4   124.65  3.000
 8NZ  C5   N    C4   109.94  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
 8NZ  CONST_01  C6   C5   C10  C3    180.00   0.0  0
 8NZ  CONST_02  N    C5   C10  C3      0.00   0.0  0
 8NZ  CONST_03  C8   C9   C10  C3    180.00   0.0  0
 8NZ  CONST_04  C5   N    C4   C3      0.00   0.0  0
 8NZ  CONST_05  C6   C5   N    C4    180.00   0.0  0
 8NZ  CONST_06  C10  C5   N    C4      0.00   0.0  0
 8NZ  CONST_07  C5   C10  C3   C4      0.00   0.0  0
 8NZ  CONST_08  C9   C10  C3   C4    180.00   0.0  0
 8NZ  CONST_09  C8   C7   C6   C5      0.00   0.0  0
 8NZ  CONST_10  C8   C9   C10  C5      0.00   0.0  0
 8NZ  CONST_11  C9   C8   C7   C6      0.00   0.0  0
 8NZ  CONST_12  C9   C10  C5   C6      0.00   0.0  0
 8NZ  CONST_13  N    C5   C6   C7    180.00   0.0  0
 8NZ  CONST_14  C10  C5   C6   C7      0.00   0.0  0
 8NZ  CONST_15  C10  C9   C8   C7      0.00   0.0  0
 8NZ  CONST_16  N    C5   C10  C9    180.00   0.0  0
 8NZ  CONST_17  N    C4   C3   C10     0.00   0.0  0
 8NZ  CONST_18  C5   C10  C3   C2    180.00   0.0  0
 8NZ  CONST_19  C9   C10  C3   C2      0.00   0.0  0
 8NZ  CONST_20  N    C4   C3   C2    180.00   0.0  0
 8NZ  CONST_21  BR   C8   C7   C6    180.00   0.0  0
 8NZ  CONST_22  C10  C9   C8   BR    180.00   0.0  0
 8NZ  CONST_23  H5   C9   C10  C3      0.00   0.0  0
 8NZ  CONST_24  H6   N    C4   C3    180.00   0.0  0
 8NZ  CONST_25  H3   C7   C6   C5    180.00   0.0  0
 8NZ  CONST_26  H1   C4   N    C5    180.00   0.0  0
 8NZ  CONST_27  H2   C6   C7   C8    180.00   0.0  0
 8NZ  CONST_28  H4   O1   C2   C3    180.00   0.0  0
 8NZ  Var_01    O2   C2   C3   C4   -179.97  30.0  2

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
 8NZ  plan-1  C2   0.020
 8NZ  plan-1  C3   0.020
 8NZ  plan-1  C4   0.020
 8NZ  plan-1  C5   0.020
 8NZ  plan-1  C6   0.020
 8NZ  plan-1  C7   0.020
 8NZ  plan-1  C8   0.020
 8NZ  plan-1  BR   0.020
 8NZ  plan-1  C9   0.020
 8NZ  plan-1  C10  0.020
 8NZ  plan-1  N    0.020
 8NZ  plan-1  H1   0.020
 8NZ  plan-1  H2   0.020
 8NZ  plan-1  H3   0.020
 8NZ  plan-1  H5   0.020
 8NZ  plan-1  H6   0.020
 8NZ  plan-2  C2   0.020
 8NZ  plan-2  C3   0.020
 8NZ  plan-2  O1   0.020
 8NZ  plan-2  O2   0.020
 8NZ  plan-2  H4   0.020

