# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:02:47 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ccc2ccccc12
#
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
 IND  IND  '1H-indole                '  ligand  16  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IND
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
 IND  N1   N  NR15  0  -0.678  -1.0509  -0.0245   1.5401
 IND  C2   C  CR15  0  -0.029   0.0474  -0.0204   2.3518
 IND  C3   C  CR15  0  -0.417   1.1826  -0.0124   1.5935
 IND  C4   C  CR16  0  -0.345   1.4327  -0.0034  -1.0031
 IND  C5   C  CR16  0  -0.273   0.6932  -0.0033  -2.1692
 IND  C6   C  CR16  0  -0.284  -0.7118  -0.0110  -2.1372
 IND  C7   C  CR16  0  -0.306  -1.4017  -0.0189  -0.9403
 IND  C8   C  CR56  0   0.343  -0.6514  -0.0185   0.2353
 IND  C9   C  CR56  0   0.056   0.7622  -0.0108   0.2267
 IND  HN1  H  HNR5  0   0.409  -2.0048  -0.0288   1.8605
 IND  H2   H  HCR5  0   0.280  -0.0665  -0.0240   3.4238
 IND  H3   H  HCR5  0   0.246   2.1952  -0.0076   1.9646
 IND  H4   H  HCR6  0   0.244   2.5152   0.0031  -1.0396
 IND  H5   H  HCR6  0   0.245   1.2005   0.0032  -3.1255
 IND  H6   H  HCR6  0   0.248  -1.2653  -0.0093  -3.0675
 IND  H7   H  HCR6  0   0.258  -2.4843  -0.0257  -0.9178

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
 IND  N1  C2   aromatic  1.366  0.020  1.366
 IND  N1  C8   aromatic  1.365  0.020  1.365
 IND  N1  HN1  single    0.860  0.020  1.020
 IND  C2  C3   aromatic  1.365  0.020  1.365
 IND  C2  H2   single    0.930  0.020  1.080
 IND  C3  C9   aromatic  1.430  0.020  1.430
 IND  C3  H3   single    0.930  0.020  1.080
 IND  C4  C5   aromatic  1.381  0.020  1.381
 IND  C4  C9   aromatic  1.401  0.020  1.401
 IND  C4  H4   single    0.930  0.020  1.080
 IND  C5  C6   aromatic  1.405  0.020  1.405
 IND  C5  H5   single    0.930  0.020  1.080
 IND  C6  C7   aromatic  1.381  0.020  1.381
 IND  C6  H6   single    0.930  0.020  1.080
 IND  C7  C8   aromatic  1.395  0.020  1.395
 IND  C7  H7   single    0.930  0.020  1.080
 IND  C8  C9   aromatic  1.414  0.020  1.414

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
 IND  HN1  N1  C8  125.59  3.000
 IND  HN1  N1  C2  124.97  3.000
 IND  C8   N1  C2  109.44  3.000
 IND  H2   C2  C3  129.81  3.000
 IND  H2   C2  N1  120.40  3.000
 IND  C3   C2  N1  109.79  3.000
 IND  H3   C3  C9  127.22  3.000
 IND  H3   C3  C2  126.13  3.000
 IND  C9   C3  C2  106.65  3.000
 IND  H4   C4  C9  120.53  3.000
 IND  H4   C4  C5  120.45  3.000
 IND  C9   C4  C5  119.02  3.000
 IND  H5   C5  C6  119.25  3.000
 IND  H5   C5  C4  119.67  3.000
 IND  C6   C5  C4  121.08  3.000
 IND  H6   C6  C7  119.29  3.000
 IND  H6   C6  C5  119.44  3.000
 IND  C7   C6  C5  121.26  3.000
 IND  H7   C7  C8  121.35  3.000
 IND  H7   C7  C6  121.15  3.000
 IND  C8   C7  C6  117.50  3.000
 IND  C9   C8  C7  122.20  3.000
 IND  C9   C8  N1  107.37  3.000
 IND  C7   C8  N1  130.43  3.000
 IND  C8   C9  C4  118.95  3.000
 IND  C8   C9  C3  106.75  3.000
 IND  C4   C9  C3  134.30  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
 IND  CONST_01  C9   C3  C2  N1    0.00  0.0  0
 IND  CONST_02  C6   C7  C8  N1  180.00  0.0  0
 IND  CONST_03  C3   C9  C8  N1    0.00  0.0  0
 IND  CONST_04  C4   C9  C8  N1  180.00  0.0  0
 IND  CONST_05  C7   C8  N1  C2  180.00  0.0  0
 IND  CONST_06  C9   C8  N1  C2    0.00  0.0  0
 IND  CONST_07  C4   C9  C3  C2  180.00  0.0  0
 IND  CONST_08  C8   C9  C3  C2    0.00  0.0  0
 IND  CONST_09  C8   N1  C2  C3    0.00  0.0  0
 IND  CONST_10  C5   C4  C9  C3  180.00  0.0  0
 IND  CONST_11  C7   C8  C9  C3  180.00  0.0  0
 IND  CONST_12  C7   C6  C5  C4    0.00  0.0  0
 IND  CONST_13  C7   C8  C9  C4    0.00  0.0  0
 IND  CONST_14  C8   C9  C4  C5    0.00  0.0  0
 IND  CONST_15  C8   C7  C6  C5    0.00  0.0  0
 IND  CONST_16  C9   C4  C5  C6    0.00  0.0  0
 IND  CONST_17  C9   C8  C7  C6    0.00  0.0  0
 IND  CONST_18  H3   C3  C2  N1  180.00  0.0  0
 IND  CONST_19  H7   C7  C8  N1    0.00  0.0  0
 IND  CONST_20  HN1  N1  C2  C3  180.00  0.0  0
 IND  CONST_21  H4   C4  C9  C3    0.00  0.0  0
 IND  CONST_22  H6   C6  C5  C4  180.00  0.0  0
 IND  CONST_23  H5   C5  C6  C7  180.00  0.0  0
 IND  CONST_24  H2   C2  N1  C8  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
 IND  plan-1  N1   0.020
 IND  plan-1  C2   0.020
 IND  plan-1  C3   0.020
 IND  plan-1  C4   0.020
 IND  plan-1  C5   0.020
 IND  plan-1  C6   0.020
 IND  plan-1  C7   0.020
 IND  plan-1  C8   0.020
 IND  plan-1  C9   0.020
 IND  plan-1  HN1  0.020
 IND  plan-1  H2   0.020
 IND  plan-1  H3   0.020
 IND  plan-1  H4   0.020
 IND  plan-1  H5   0.020
 IND  plan-1  H6   0.020
 IND  plan-1  H7   0.020

