# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:09:59 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: 1H-indol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2[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
 5H1  5H1  '1H-indol-5-ol            '  ligand  17  10  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5H1
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
 5H1  O10   O  OH1   0  -0.648  -3.1601   0.3914   0.1889
 5H1  C5    C  CR6   0   0.346  -1.8391   0.0874   0.1180
 5H1  C6    C  CR16  0  -0.360  -1.5146  -1.2798   0.0164
 5H1  C7    C  CR16  0  -0.289  -0.2015  -1.6960  -0.0621
 5H1  C8    C  CR56  0   0.322   0.7970  -0.7252  -0.0387
 5H1  N1    N  NR15  0  -0.677   2.1594  -0.8399  -0.1017
 5H1  C4    C  CR16  0  -0.489  -0.8502   1.0522   0.1427
 5H1  C9    C  CR56  0   0.073   0.4904   0.6480   0.0631
 5H1  C3    C  CR15  0  -0.428   1.7352   1.3480   0.0580
 5H1  C2    C  CR15  0  -0.027   2.7171   0.4012  -0.0443
 5H1  HO10  H  HOH1  0   0.469  -3.2748   1.3459   0.2472
 5H1  H6    H  HCR6  0   0.257  -2.3138  -2.0100  -0.0008
 5H1  H7    H  HCR6  0   0.261   0.0359  -2.7495  -0.1392
 5H1  H4    H  HCR6  0   0.257  -1.1032   2.1041   0.2231
 5H1  H3    H  HCR5  0   0.245   1.8855   2.4140   0.1200
 5H1  H2    H  HCR5  0   0.280   3.7878   0.5223  -0.0811
 5H1  HN1   H  HNR5  0   0.408   2.6741  -1.7003  -0.1843

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
 5H1  C5   O10   single    1.357  0.020  1.357
 5H1  O10  HO10  single    0.850  0.020  0.980
 5H1  C6   C5    aromatic  1.409  0.020  1.409
 5H1  C4   C5    aromatic  1.382  0.020  1.382
 5H1  C7   C6    aromatic  1.380  0.020  1.380
 5H1  C6   H6    single    0.930  0.020  1.080
 5H1  C8   C7    aromatic  1.393  0.020  1.393
 5H1  C7   H7    single    0.930  0.020  1.080
 5H1  N1   C8    aromatic  1.369  0.020  1.369
 5H1  C8   C9    aromatic  1.411  0.020  1.411
 5H1  N1   C2    aromatic  1.362  0.020  1.362
 5H1  C9   C4    aromatic  1.402  0.020  1.402
 5H1  C4   H4    single    0.930  0.020  1.080
 5H1  C3   C9    aromatic  1.428  0.020  1.428
 5H1  C2   C3    aromatic  1.368  0.020  1.368
 5H1  C3   H3    single    0.930  0.020  1.080
 5H1  C2   H2    single    0.930  0.020  1.080
 5H1  N1   HN1   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
 5H1  HO10  O10  C5   109.94  3.000
 5H1  C4    C5   C6   120.93  3.000
 5H1  C4    C5   O10  122.63  3.000
 5H1  C6    C5   O10  116.44  3.000
 5H1  H6    C6   C7   119.89  3.000
 5H1  H6    C6   C5   119.05  3.000
 5H1  C7    C6   C5   121.07  3.000
 5H1  H7    C7   C8   121.48  3.000
 5H1  H7    C7   C6   120.41  3.000
 5H1  C8    C7   C6   118.10  3.000
 5H1  C9    C8   N1   107.53  3.000
 5H1  C9    C8   C7   121.59  3.000
 5H1  N1    C8   C7   130.88  3.000
 5H1  HN1   N1   C2   124.99  3.000
 5H1  HN1   N1   C8   125.78  3.000
 5H1  C2    N1   C8   109.23  3.000
 5H1  H4    C4   C9   120.43  3.000
 5H1  H4    C4   C5   120.76  3.000
 5H1  C9    C4   C5   118.81  3.000
 5H1  C3    C9   C4   133.80  3.000
 5H1  C3    C9   C8   106.70  3.000
 5H1  C4    C9   C8   119.50  3.000
 5H1  H3    C3   C2   126.05  3.000
 5H1  H3    C3   C9   127.29  3.000
 5H1  C2    C3   C9   106.66  3.000
 5H1  H2    C2   C3   129.62  3.000
 5H1  H2    C2   N1   120.51  3.000
 5H1  C3    C2   N1   109.88  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
 5H1  CONST_01  C8   C7  C6  C5     0.00  0.0  0
 5H1  CONST_02  C8   C9  C4  C5     0.00  0.0  0
 5H1  CONST_03  C3   C9  C4  C5   180.00  0.0  0
 5H1  CONST_04  C9   C4  C5  C6     0.00  0.0  0
 5H1  CONST_05  N1   C8  C7  C6   180.00  0.0  0
 5H1  CONST_06  C9   C8  C7  C6     0.00  0.0  0
 5H1  CONST_07  C4   C5  C6  C7     0.00  0.0  0
 5H1  CONST_08  C2   N1  C8  C7   180.00  0.0  0
 5H1  CONST_09  C4   C9  C8  C7     0.00  0.0  0
 5H1  CONST_10  C3   C9  C8  C7   180.00  0.0  0
 5H1  CONST_11  C3   C2  N1  C8     0.00  0.0  0
 5H1  CONST_12  C2   C3  C9  C8     0.00  0.0  0
 5H1  CONST_13  C4   C9  C8  N1   180.00  0.0  0
 5H1  CONST_14  C3   C9  C8  N1     0.00  0.0  0
 5H1  CONST_15  C9   C3  C2  N1     0.00  0.0  0
 5H1  CONST_16  C2   C3  C9  C4   180.00  0.0  0
 5H1  CONST_17  C2   N1  C8  C9     0.00  0.0  0
 5H1  CONST_18  C7   C6  C5  O10  180.00  0.0  0
 5H1  CONST_19  C9   C4  C5  O10  180.00  0.0  0
 5H1  CONST_20  H7   C7  C6  C5   180.00  0.0  0
 5H1  CONST_21  H4   C4  C5  C6   180.00  0.0  0
 5H1  CONST_22  HN1  N1  C8  C7     0.00  0.0  0
 5H1  CONST_23  H6   C6  C7  C8   180.00  0.0  0
 5H1  CONST_24  H2   C2  N1  C8   180.00  0.0  0
 5H1  CONST_25  H3   C3  C9  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
 5H1  plan-1  O10  0.020
 5H1  plan-1  C5   0.020
 5H1  plan-1  C6   0.020
 5H1  plan-1  C7   0.020
 5H1  plan-1  C8   0.020
 5H1  plan-1  N1   0.020
 5H1  plan-1  C4   0.020
 5H1  plan-1  C9   0.020
 5H1  plan-1  C3   0.020
 5H1  plan-1  C2   0.020
 5H1  plan-1  H6   0.020
 5H1  plan-1  H7   0.020
 5H1  plan-1  H4   0.020
 5H1  plan-1  H3   0.020
 5H1  plan-1  H2   0.020
 5H1  plan-1  HN1  0.020

