# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:20:59 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 5-bromanyl-1~{H}-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2[nH]ccc2c1
#
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
 H4N  H4N  '5-bromanyl-1~{H}-indole  '  ligand  16  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H4N
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
 H4N  C1   C   CR6   0  -0.122   0.5971  -0.1580   0.0106
 H4N  C2   C   CR16  0  -0.259   0.1352  -1.4834   0.0015
 H4N  C3   C   CR16  0  -0.294  -1.2204  -1.7453  -0.0000
 H4N  C4   C   CR56  0   0.354  -2.0950  -0.6613   0.0078
 H4N  C5   C   CR15  0  -0.021  -3.8698   0.6825   0.0181
 H4N  C6   C   CR15  0  -0.413  -2.7868   1.5138   0.0233
 H4N  C7   C   CR56  0   0.057  -1.6317   0.6742   0.0169
 H4N  C8   C   CR16  0  -0.318  -0.2548   0.9255   0.0182
 H4N  N1   N   NR15  0  -0.676  -3.4568  -0.6183   0.0090
 H4N  BR1  BR  BR    0  -0.072   2.4694   0.1419   0.0119
 H4N  H1   H   HCR6  0   0.273   0.8359  -2.3070  -0.0045
 H4N  H2   H   HCR6  0   0.271  -1.5811  -2.7658  -0.0065
 H4N  H3   H   HCR5  0   0.286  -4.9211   0.9207   0.0205
 H4N  H4   H   HCR5  0   0.253  -2.8098   2.5915   0.0305
 H4N  H5   H   HCR6  0   0.269   0.1188   1.9415   0.0253
 H4N  H6   H   HNR5  0   0.414  -4.0700  -1.4161   0.0030

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
 H4N  C5  C6   aromatic  1.365  0.020  1.365
 H4N  C5  N1   aromatic  1.365  0.020  1.365
 H4N  C6  C7   aromatic  1.428  0.020  1.428
 H4N  N1  C4   aromatic  1.362  0.020  1.362
 H4N  C7  C4   aromatic  1.414  0.020  1.414
 H4N  C7  C8   aromatic  1.400  0.020  1.400
 H4N  C4  C3   aromatic  1.393  0.020  1.393
 H4N  C8  C1   aromatic  1.378  0.020  1.378
 H4N  C3  C2   aromatic  1.381  0.020  1.381
 H4N  C1  C2   aromatic  1.404  0.020  1.404
 H4N  C1  BR1  single    1.896  0.020  1.896
 H4N  C2  H1   single    0.930  0.020  1.080
 H4N  C3  H2   single    0.930  0.020  1.080
 H4N  C5  H3   single    0.930  0.020  1.080
 H4N  C6  H4   single    0.930  0.020  1.080
 H4N  C8  H5   single    0.930  0.020  1.080
 H4N  N1  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
 H4N  BR1  C1  C8  119.08  3.000
 H4N  BR1  C1  C2  118.31  3.000
 H4N  C8   C1  C2  122.61  3.000
 H4N  H1   C2  C3  119.45  3.000
 H4N  H1   C2  C1  120.40  3.000
 H4N  C3   C2  C1  120.15  3.000
 H4N  H2   C3  C4  121.64  3.000
 H4N  H2   C3  C2  120.40  3.000
 H4N  C4   C3  C2  117.96  3.000
 H4N  N1   C4  C7  107.32  3.000
 H4N  C7   C4  C3  121.97  3.000
 H4N  N1   C4  C3  130.70  3.000
 H4N  H3   C5  N1  120.38  3.000
 H4N  H3   C5  C6  129.73  3.000
 H4N  N1   C5  C6  109.89  3.000
 H4N  H4   C6  C7  127.24  3.000
 H4N  H4   C6  C5  126.28  3.000
 H4N  C7   C6  C5  106.48  3.000
 H4N  C8   C7  C6  133.65  3.000
 H4N  C8   C7  C4  119.47  3.000
 H4N  C6   C7  C4  106.88  3.000
 H4N  H5   C8  C7  120.53  3.000
 H4N  H5   C8  C1  121.63  3.000
 H4N  C7   C8  C1  117.83  3.000
 H4N  H6   N1  C5  124.83  3.000
 H4N  H6   N1  C4  125.74  3.000
 H4N  C5   N1  C4  109.42  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
 H4N  CONST_01  C6   C7  C8  C1  180.00  0.0  0
 H4N  CONST_02  C4   C7  C8  C1    0.00  0.0  0
 H4N  CONST_03  C4   C3  C2  C1    0.00  0.0  0
 H4N  CONST_04  N1   C4  C3  C2  180.00  0.0  0
 H4N  CONST_05  C7   C4  C3  C2    0.00  0.0  0
 H4N  CONST_06  C7   C8  C1  C2    0.00  0.0  0
 H4N  CONST_07  C5   N1  C4  C3  180.00  0.0  0
 H4N  CONST_08  C6   C7  C4  C3  180.00  0.0  0
 H4N  CONST_09  C8   C7  C4  C3    0.00  0.0  0
 H4N  CONST_10  C8   C1  C2  C3    0.00  0.0  0
 H4N  CONST_11  C6   C5  N1  C4    0.00  0.0  0
 H4N  CONST_12  C5   C6  C7  C4    0.00  0.0  0
 H4N  CONST_13  C8   C7  C6  C5  180.00  0.0  0
 H4N  CONST_14  C7   C4  N1  C5    0.00  0.0  0
 H4N  CONST_15  N1   C4  C7  C6    0.00  0.0  0
 H4N  CONST_16  N1   C5  C6  C7    0.00  0.0  0
 H4N  CONST_17  N1   C4  C7  C8  180.00  0.0  0
 H4N  CONST_18  BR1  C1  C2  C3  180.00  0.0  0
 H4N  CONST_19  BR1  C1  C8  C7  180.00  0.0  0
 H4N  CONST_20  H2   C3  C2  C1  180.00  0.0  0
 H4N  CONST_21  H5   C8  C1  C2  180.00  0.0  0
 H4N  CONST_22  H6   N1  C4  C3    0.00  0.0  0
 H4N  CONST_23  H3   C5  N1  C4  180.00  0.0  0
 H4N  CONST_24  H4   C6  C7  C4  180.00  0.0  0
 H4N  CONST_25  H1   C2  C3  C4  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
 H4N  plan-1  C1   0.020
 H4N  plan-1  C2   0.020
 H4N  plan-1  C3   0.020
 H4N  plan-1  C4   0.020
 H4N  plan-1  C5   0.020
 H4N  plan-1  C6   0.020
 H4N  plan-1  C7   0.020
 H4N  plan-1  C8   0.020
 H4N  plan-1  N1   0.020
 H4N  plan-1  BR1  0.020
 H4N  plan-1  H1   0.020
 H4N  plan-1  H2   0.020
 H4N  plan-1  H3   0.020
 H4N  plan-1  H4   0.020
 H4N  plan-1  H5   0.020
 H4N  plan-1  H6   0.020

