# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 07:04:51 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 1-methyl-1H-indol-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(O)c2ccccc12
#
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
 MHD  MHD  '1-methyl-1H-indol-3-ol   '  ligand  20  11  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MHD
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
 MHD  C10  C  CH3   0  -0.497  -1.4103   2.6075   0.0062
 MHD  N3   N  NR5   0  -0.522  -1.0849   1.2059   0.0095
 MHD  C2   C  CR15  0  -0.101  -1.9907   0.1686   0.0011
 MHD  C4   C  CR56  0   0.375   0.1732   0.6872  -0.0202
 MHD  C5   C  CR16  0  -0.301   1.4106   1.3312  -0.0446
 MHD  C6   C  CR16  0  -0.255   2.5437   0.5416  -0.0652
 MHD  C7   C  CR16  0  -0.241   2.4594  -0.8599  -0.0534
 MHD  C8   C  CR16  0  -0.297   1.2362  -1.4963  -0.0287
 MHD  C9   C  CR56  0  -0.033   0.0723  -0.7224  -0.0209
 MHD  C1   C  CR5   0   0.175  -1.3238  -1.0199  -0.0091
 MHD  O1   O  OH1   0  -0.611  -1.9077  -2.2430   0.0333
 MHD  H1   H  HCH3  0   0.239  -1.0920   3.0917  -0.9177
 MHD  H2   H  HCH3  0   0.245  -2.4862   2.7266   0.0976
 MHD  H3   H  HCH3  0   0.238  -0.9440   3.1220   0.8467
 MHD  H4   H  HCR5  0   0.255  -3.0524   0.3559   0.0172
 MHD  H5   H  HCR6  0   0.240   1.4909   2.4107  -0.0511
 MHD  H6   H  HCR6  0   0.227   3.5170   1.0141  -0.0862
 MHD  H7   H  HCR6  0   0.221   3.3688  -1.4457  -0.0595
 MHD  H8   H  HCR6  0   0.207   1.1860  -2.5780  -0.0083
 MHD  H9   H  HOH1  0   0.437  -1.4387  -2.8396  -0.5552

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
 MHD  C2   C1  aromatic  1.363  0.020  1.363
 MHD  C2   N3  aromatic  1.377  0.020  1.377
 MHD  O1   C1  single    1.356  0.020  1.356
 MHD  C10  N3  single    1.439  0.020  1.439
 MHD  C1   C9  aromatic  1.427  0.020  1.427
 MHD  N3   C4  aromatic  1.361  0.020  1.361
 MHD  C9   C4  aromatic  1.413  0.020  1.413
 MHD  C9   C8  aromatic  1.398  0.020  1.398
 MHD  C4   C5  aromatic  1.395  0.020  1.395
 MHD  C8   C7  aromatic  1.379  0.020  1.379
 MHD  C5   C6  aromatic  1.381  0.020  1.381
 MHD  C7   C6  aromatic  1.404  0.020  1.404
 MHD  C10  H1  single    0.970  0.020  1.090
 MHD  C10  H2  single    0.970  0.020  1.090
 MHD  C10  H3  single    0.970  0.020  1.090
 MHD  C2   H4  single    0.930  0.020  1.080
 MHD  C5   H5  single    0.930  0.020  1.080
 MHD  C6   H6  single    0.930  0.020  1.080
 MHD  C7   H7  single    0.930  0.020  1.080
 MHD  C8   H8  single    0.930  0.020  1.080
 MHD  O1   H9  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
 MHD  H3  C10  H2   107.89  3.000
 MHD  H3  C10  H1   108.59  3.000
 MHD  H2  C10  H1   108.16  3.000
 MHD  H3  C10  N3   111.17  3.000
 MHD  H2  C10  N3   109.30  3.000
 MHD  H1  C10  N3   111.61  3.000
 MHD  C4  N3   C2   108.71  3.000
 MHD  C4  N3   C10  125.46  3.000
 MHD  C2  N3   C10  125.80  3.000
 MHD  H4  C2   C1   129.31  3.000
 MHD  H4  C2   N3   121.11  3.000
 MHD  C1  C2   N3   109.58  3.000
 MHD  C9  C4   C5   121.58  3.000
 MHD  C5  C4   N3   130.11  3.000
 MHD  C9  C4   N3   108.31  3.000
 MHD  H5  C5   C6   120.61  3.000
 MHD  H5  C5   C4   121.75  3.000
 MHD  C6  C5   C4   117.65  3.000
 MHD  H6  C6   C7   119.34  3.000
 MHD  H6  C6   C5   119.24  3.000
 MHD  C7  C6   C5   121.41  3.000
 MHD  H7  C7   C8   119.73  3.000
 MHD  H7  C7   C6   119.34  3.000
 MHD  C8  C7   C6   120.94  3.000
 MHD  H8  C8   C9   120.95  3.000
 MHD  H8  C8   C7   120.16  3.000
 MHD  C9  C8   C7   118.89  3.000
 MHD  C1  C9   C8   134.35  3.000
 MHD  C8  C9   C4   119.53  3.000
 MHD  C1  C9   C4   106.12  3.000
 MHD  O1  C1   C9   127.55  3.000
 MHD  C9  C1   C2   107.27  3.000
 MHD  O1  C1   C2   125.14  3.000
 MHD  H9  O1   C1   109.32  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
 MHD  CONST_01  C9  C1   C2  N3      0.00   0.0  0
 MHD  CONST_02  C1  C9   C4  N3      0.00   0.0  0
 MHD  CONST_03  C8  C9   C4  N3    180.00   0.0  0
 MHD  CONST_04  C6  C5   C4  N3    180.00   0.0  0
 MHD  CONST_05  C4  C9   C1  C2      0.00   0.0  0
 MHD  CONST_06  C8  C9   C1  C2    180.00   0.0  0
 MHD  CONST_07  C9  C4   N3  C2      0.00   0.0  0
 MHD  CONST_08  C5  C4   N3  C2    180.00   0.0  0
 MHD  CONST_09  C1  C2   N3  C4      0.00   0.0  0
 MHD  CONST_10  C7  C8   C9  C4      0.00   0.0  0
 MHD  CONST_11  C7  C6   C5  C4      0.00   0.0  0
 MHD  CONST_12  C1  C9   C4  C5    180.00   0.0  0
 MHD  CONST_13  C8  C9   C4  C5      0.00   0.0  0
 MHD  CONST_14  C8  C7   C6  C5      0.00   0.0  0
 MHD  CONST_15  C9  C4   C5  C6      0.00   0.0  0
 MHD  CONST_16  C9  C8   C7  C6      0.00   0.0  0
 MHD  CONST_17  C1  C9   C8  C7    180.00   0.0  0
 MHD  CONST_18  C1  C2   N3  C10   180.00   0.0  0
 MHD  CONST_19  C9  C4   N3  C10   180.00   0.0  0
 MHD  CONST_20  C5  C4   N3  C10     0.00   0.0  0
 MHD  CONST_21  O1  C1   C2  N3    180.00   0.0  0
 MHD  CONST_22  O1  C1   C9  C4    180.00   0.0  0
 MHD  CONST_23  O1  C1   C9  C8      0.00   0.0  0
 MHD  CONST_24  H5  C5   C4  N3      0.00   0.0  0
 MHD  CONST_25  H4  C2   N3  C4    180.00   0.0  0
 MHD  CONST_26  H8  C8   C9  C4    180.00   0.0  0
 MHD  CONST_27  H6  C6   C5  C4    180.00   0.0  0
 MHD  CONST_28  H7  C7   C6  C5    180.00   0.0  0
 MHD  Var_01    H1  C10  N3  C2   -113.92  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
 MHD  plan-1  C10  0.020
 MHD  plan-1  N3   0.020
 MHD  plan-1  C2   0.020
 MHD  plan-1  C4   0.020
 MHD  plan-1  C5   0.020
 MHD  plan-1  C6   0.020
 MHD  plan-1  C7   0.020
 MHD  plan-1  C8   0.020
 MHD  plan-1  C9   0.020
 MHD  plan-1  C1   0.020
 MHD  plan-1  O1   0.020
 MHD  plan-1  H4   0.020
 MHD  plan-1  H5   0.020
 MHD  plan-1  H6   0.020
 MHD  plan-1  H7   0.020
 MHD  plan-1  H8   0.020

