# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:30:03 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 1H-indole-5,6-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc2[nH]ccc2cc1O
#
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
 3ID  3ID  '1H-indole-5,6-diol       '  ligand  18  11  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3ID
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
 3ID  N1   N  NR15  0  -0.683   1.0082   0.0442  -2.3339
 3ID  C2   C  CR15  0  -0.040  -0.1208  -0.0197  -3.1016
 3ID  C3   C  CR15  0  -0.422  -1.2221  -0.0710  -2.2954
 3ID  C4   C  CR16  0  -0.472  -1.3648  -0.0597   0.3109
 3ID  C5   C  CR6   0   0.254  -0.5843  -0.0126   1.4433
 3ID  C6   C  CR6   0   0.277   0.8289   0.0605   1.3571
 3ID  C7   C  CR16  0  -0.406   1.4577   0.0847   0.1304
 3ID  C8   C  CR56  0   0.340   0.6590   0.0363  -1.0136
 3ID  C9   C  CR56  0   0.049  -0.7452  -0.0361  -0.9476
 3ID  O1   O  OH1   0  -0.658  -1.0788  -0.0298   2.7098
 3ID  O2   O  OH1   0  -0.643   1.5821   0.1089   2.4809
 3ID  HN1  H  HNR5  0   0.406   1.9470   0.0973  -2.6913
 3ID  H2   H  HCR5  0   0.276  -0.0512  -0.0239  -4.1773
 3ID  H3   H  HCR5  0   0.243  -2.2480  -0.1279  -2.6230
 3ID  H4   H  HCR6  0   0.263  -2.4447  -0.1130   0.3964
 3ID  H7   H  HCR6  0   0.266   2.5378   0.1392   0.0710
 3ID  H1O  H  HOH1  0   0.479  -2.0406  -0.0777   2.6985
 3ID  H2O  H  HOH1  0   0.469   1.0162   0.0830   3.2610

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
 3ID  N1  C2   aromatic  1.367  0.020  1.367
 3ID  N1  C8   aromatic  1.366  0.020  1.366
 3ID  N1  HN1  single    0.860  0.020  1.020
 3ID  C2  C3   aromatic  1.366  0.020  1.366
 3ID  C2  H2   single    0.930  0.020  1.080
 3ID  C3  C9   aromatic  1.430  0.020  1.430
 3ID  C3  H3   single    0.930  0.020  1.080
 3ID  C4  C5   aromatic  1.376  0.020  1.376
 3ID  C4  C9   aromatic  1.403  0.020  1.403
 3ID  C4  H4   single    0.930  0.020  1.080
 3ID  C5  C6   aromatic  1.418  0.020  1.418
 3ID  C5  O1   single    1.360  0.020  1.360
 3ID  C6  C7   aromatic  1.379  0.020  1.379
 3ID  C6  O2   single    1.354  0.020  1.354
 3ID  C7  C8   aromatic  1.396  0.020  1.396
 3ID  C7  H7   single    0.930  0.020  1.080
 3ID  C8  C9   aromatic  1.408  0.020  1.408
 3ID  O1  H1O  single    0.850  0.020  0.980
 3ID  O2  H2O  single    0.850  0.020  0.980

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
 3ID  HN1  N1  C8  125.62  3.000
 3ID  HN1  N1  C2  125.02  3.000
 3ID  C8   N1  C2  109.36  3.000
 3ID  H2   C2  C3  129.86  3.000
 3ID  H2   C2  N1  120.49  3.000
 3ID  C3   C2  N1  109.65  3.000
 3ID  H3   C3  C9  127.21  3.000
 3ID  H3   C3  C2  126.14  3.000
 3ID  C9   C3  C2  106.65  3.000
 3ID  H4   C4  C9  120.75  3.000
 3ID  H4   C4  C5  120.10  3.000
 3ID  C9   C4  C5  119.15  3.000
 3ID  O1   C5  C6  114.82  3.000
 3ID  O1   C5  C4  124.04  3.000
 3ID  C6   C5  C4  121.14  3.000
 3ID  O2   C6  C7  118.96  3.000
 3ID  O2   C6  C5  120.40  3.000
 3ID  C7   C6  C5  120.64  3.000
 3ID  H7   C7  C8  121.83  3.000
 3ID  H7   C7  C6  120.30  3.000
 3ID  C8   C7  C6  117.87  3.000
 3ID  C9   C8  C7  122.28  3.000
 3ID  C9   C8  N1  107.50  3.000
 3ID  C7   C8  N1  130.22  3.000
 3ID  C8   C9  C4  118.91  3.000
 3ID  C8   C9  C3  106.84  3.000
 3ID  C4   C9  C3  134.24  3.000
 3ID  H1O  O1  C5  110.66  3.000
 3ID  H2O  O2  C6  110.13  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
 3ID  CONST_01  C9   C3  C2  N1    0.00  0.0  0
 3ID  CONST_02  C6   C7  C8  N1  180.00  0.0  0
 3ID  CONST_03  C3   C9  C8  N1    0.00  0.0  0
 3ID  CONST_04  C4   C9  C8  N1  180.00  0.0  0
 3ID  CONST_05  C7   C8  N1  C2  180.00  0.0  0
 3ID  CONST_06  C9   C8  N1  C2    0.00  0.0  0
 3ID  CONST_07  C4   C9  C3  C2  180.00  0.0  0
 3ID  CONST_08  C8   C9  C3  C2    0.00  0.0  0
 3ID  CONST_09  C8   N1  C2  C3    0.00  0.0  0
 3ID  CONST_10  C5   C4  C9  C3  180.00  0.0  0
 3ID  CONST_11  C7   C8  C9  C3  180.00  0.0  0
 3ID  CONST_12  C7   C6  C5  C4    0.00  0.0  0
 3ID  CONST_13  C7   C8  C9  C4    0.00  0.0  0
 3ID  CONST_14  C8   C9  C4  C5    0.00  0.0  0
 3ID  CONST_15  C8   C7  C6  C5    0.00  0.0  0
 3ID  CONST_16  C9   C4  C5  C6    0.00  0.0  0
 3ID  CONST_17  C9   C8  C7  C6    0.00  0.0  0
 3ID  CONST_18  O2   C6  C5  C4  180.00  0.0  0
 3ID  CONST_19  O1   C5  C6  C7  180.00  0.0  0
 3ID  CONST_20  O2   C6  C7  C8  180.00  0.0  0
 3ID  CONST_21  O1   C5  C4  C9  180.00  0.0  0
 3ID  CONST_22  H3   C3  C2  N1  180.00  0.0  0
 3ID  CONST_23  H7   C7  C8  N1    0.00  0.0  0
 3ID  CONST_24  HN1  N1  C2  C3  180.00  0.0  0
 3ID  CONST_25  H4   C4  C9  C3    0.00  0.0  0
 3ID  CONST_26  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
 3ID  plan-1  N1   0.020
 3ID  plan-1  C2   0.020
 3ID  plan-1  C3   0.020
 3ID  plan-1  C4   0.020
 3ID  plan-1  C5   0.020
 3ID  plan-1  C6   0.020
 3ID  plan-1  C7   0.020
 3ID  plan-1  C8   0.020
 3ID  plan-1  C9   0.020
 3ID  plan-1  O1   0.020
 3ID  plan-1  O2   0.020
 3ID  plan-1  HN1  0.020
 3ID  plan-1  H2   0.020
 3ID  plan-1  H3   0.020
 3ID  plan-1  H4   0.020
 3ID  plan-1  H7   0.020

