# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:54:49 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 1H-indol-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2cc[nH]c2c1
#
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
 F60  F60  '1H-indol-6-ol            '  ligand  17  10  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F60
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
 F60  O01  O  OH1   0  -0.643  -3.1299   0.4402   0.1964
 F60  C02  C  CR6   0   0.339  -1.8220   0.0968   0.1369
 F60  C03  C  CR16  0  -0.449  -0.8075   1.0373   0.1425
 F60  C04  C  CR56  0   0.363   0.5048   0.5658   0.0700
 F60  C05  C  CR56  0   0.034   0.8173  -0.8086  -0.0070
 F60  C06  C  CR15  0  -0.411   2.2446  -0.9061  -0.0711
 F60  C07  C  CR15  0  -0.042   2.7253   0.3686  -0.0305
 F60  N08  N  NR15  0  -0.684   1.6808   1.2521   0.0553
 F60  C09  C  CR16  0  -0.330  -0.2349  -1.7308  -0.0060
 F60  C10  C  CR16  0  -0.351  -1.5362  -1.2812   0.0660
 F60  H1   H  HOH1  0   0.471  -3.2218   1.3987   0.2342
 F60  H2   H  HCR6  0   0.270  -1.0200   2.0989   0.2005
 F60  H3   H  HCR5  0   0.246   2.8353  -1.8056  -0.1407
 F60  H4   H  HCR5  0   0.277   3.7419   0.7265  -0.0582
 F60  H5   H  HNR5  0   0.408   1.7765   2.2527   0.0949
 F60  H6   H  HCR6  0   0.247  -0.0362  -2.7940  -0.0624
 F60  H7   H  HCR6  0   0.254  -2.3573  -1.9869   0.0648

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
 F60  C07  N08  aromatic  1.371  0.020  1.371
 F60  C07  C06  aromatic  1.363  0.020  1.363
 F60  N08  C04  aromatic  1.362  0.020  1.362
 F60  C06  C05  aromatic  1.432  0.020  1.432
 F60  C04  C05  aromatic  1.412  0.020  1.412
 F60  C04  C03  aromatic  1.396  0.020  1.396
 F60  C05  C09  aromatic  1.399  0.020  1.399
 F60  C03  C02  aromatic  1.383  0.020  1.383
 F60  C09  C10  aromatic  1.379  0.020  1.379
 F60  C02  C10  aromatic  1.409  0.020  1.409
 F60  C02  O01  single    1.354  0.020  1.354
 F60  O01  H1   single    0.850  0.020  0.980
 F60  C03  H2   single    0.930  0.020  1.080
 F60  C06  H3   single    0.930  0.020  1.080
 F60  C07  H4   single    0.930  0.020  1.080
 F60  N08  H5   single    0.860  0.020  1.020
 F60  C09  H6   single    0.930  0.020  1.080
 F60  C10  H7   single    0.930  0.020  1.080

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
 F60  H1   O01  C02  110.26  3.000
 F60  C10  C02  C03  121.08  3.000
 F60  C10  C02  O01  116.51  3.000
 F60  C03  C02  O01  122.41  3.000
 F60  H2   C03  C04  121.17  3.000
 F60  H2   C03  C02  121.47  3.000
 F60  C04  C03  C02  117.35  3.000
 F60  N08  C04  C05  107.39  3.000
 F60  C05  C04  C03  122.66  3.000
 F60  N08  C04  C03  129.94  3.000
 F60  C09  C05  C06  134.80  3.000
 F60  C09  C05  C04  118.38  3.000
 F60  C06  C05  C04  106.82  3.000
 F60  H3   C06  C07  126.07  3.000
 F60  H3   C06  C05  127.28  3.000
 F60  C07  C06  C05  106.65  3.000
 F60  H4   C07  N08  120.41  3.000
 F60  H4   C07  C06  129.96  3.000
 F60  N08  C07  C06  109.63  3.000
 F60  H5   N08  C07  124.83  3.000
 F60  H5   N08  C04  125.66  3.000
 F60  C07  N08  C04  109.51  3.000
 F60  H6   C09  C10  119.74  3.000
 F60  H6   C09  C05  120.60  3.000
 F60  C10  C09  C05  119.66  3.000
 F60  H7   C10  C09  120.21  3.000
 F60  H7   C10  C02  118.93  3.000
 F60  C09  C10  C02  120.86  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
 F60  CONST_01  N08  C04  C03  C02  180.00  0.0  0
 F60  CONST_02  C05  C04  C03  C02    0.00  0.0  0
 F60  CONST_03  C05  C09  C10  C02    0.00  0.0  0
 F60  CONST_04  C07  N08  C04  C03  180.00  0.0  0
 F60  CONST_05  C06  C05  C04  C03  180.00  0.0  0
 F60  CONST_06  C09  C05  C04  C03    0.00  0.0  0
 F60  CONST_07  C09  C10  C02  C03    0.00  0.0  0
 F60  CONST_08  C06  C07  N08  C04    0.00  0.0  0
 F60  CONST_09  C07  C06  C05  C04    0.00  0.0  0
 F60  CONST_10  C10  C09  C05  C04    0.00  0.0  0
 F60  CONST_11  C10  C02  C03  C04    0.00  0.0  0
 F60  CONST_12  N08  C07  C06  C05    0.00  0.0  0
 F60  CONST_13  C07  N08  C04  C05    0.00  0.0  0
 F60  CONST_14  N08  C04  C05  C06    0.00  0.0  0
 F60  CONST_15  C10  C09  C05  C06  180.00  0.0  0
 F60  CONST_16  C09  C05  C06  C07  180.00  0.0  0
 F60  CONST_17  C09  C05  C04  N08  180.00  0.0  0
 F60  CONST_18  C04  C03  C02  O01  180.00  0.0  0
 F60  CONST_19  C09  C10  C02  O01  180.00  0.0  0
 F60  CONST_20  H6   C09  C10  C02  180.00  0.0  0
 F60  CONST_21  H5   N08  C04  C03    0.00  0.0  0
 F60  CONST_22  H7   C10  C02  C03  180.00  0.0  0
 F60  CONST_23  H4   C07  N08  C04  180.00  0.0  0
 F60  CONST_24  H3   C06  C05  C04  180.00  0.0  0
 F60  CONST_25  H2   C03  C04  C05  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
 F60  plan-1  O01  0.020
 F60  plan-1  C02  0.020
 F60  plan-1  C03  0.020
 F60  plan-1  C04  0.020
 F60  plan-1  C05  0.020
 F60  plan-1  C06  0.020
 F60  plan-1  C07  0.020
 F60  plan-1  N08  0.020
 F60  plan-1  C09  0.020
 F60  plan-1  C10  0.020
 F60  plan-1  H2   0.020
 F60  plan-1  H3   0.020
 F60  plan-1  H4   0.020
 F60  plan-1  H5   0.020
 F60  plan-1  H6   0.020
 F60  plan-1  H7   0.020

