# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 02:05:15 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 1~{H}-indol-3-ylmethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1c[nH]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
 FXK  FXK  '1~{H}-indol-3-ylmethanol '  ligand  20  11  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FXK
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
 FXK  C10   C  CR16  0  -0.267  -80.6897  -2.8092  -7.1231
 FXK  C03   C  CR56  0   0.054  -78.3059  -2.5880  -7.2167
 FXK  C04   C  CR5   0  -0.040  -76.9708  -2.0801  -7.3389
 FXK  C05   C  CR56  0   0.350  -78.1996  -3.9801  -7.0031
 FXK  C06   C  CR15  0  -0.067  -76.1397  -3.1538  -7.1898
 FXK  C07   C  CR16  0  -0.362  -79.5769  -2.0042  -7.2710
 FXK  C08   C  CH2   0  -0.258  -76.5730  -0.6734  -7.6087
 FXK  C09   C  CR16  0  -0.304  -79.3197  -4.7961  -6.8508
 FXK  C11   C  CR16  0  -0.281  -80.5612  -4.1926  -6.9149
 FXK  N02   N  NR15  0  -0.686  -76.8701  -4.2900  -6.9914
 FXK  O01   O  OH1   0  -0.667  -77.0201   0.1534  -6.5507
 FXK  H101  H  HCR6  0   0.243  -81.6782  -2.3701  -7.1645
 FXK  H061  H  HCR5  0   0.281  -75.0615  -3.1922  -7.2182
 FXK  H071  H  HCR6  0   0.238  -79.6874  -0.9376  -7.4220
 FXK  H081  H  HCH2  0   0.206  -75.4830  -0.6236  -7.7294
 FXK  H082  H  HCH2  0   0.200  -77.0092  -0.3471  -8.5618
 FXK  H091  H  HCR6  0   0.256  -79.2218  -5.8624  -6.6898
 FXK  H111  H  HCR6  0   0.246  -81.4514  -4.7977  -6.8010
 FXK  H021  H  HNR5  0   0.407  -76.4835  -5.2107  -6.8663
 FXK  H011  H  HOH1  0   0.450  -76.8778   1.0686  -6.8107

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
 FXK  C08  C04   single    1.487  0.020  1.487
 FXK  C08  O01   single    1.415  0.020  1.415
 FXK  C07  C03   aromatic  1.400  0.020  1.400
 FXK  C07  C10   aromatic  1.381  0.020  1.381
 FXK  C04  C03   aromatic  1.434  0.020  1.434
 FXK  C04  C06   aromatic  1.366  0.020  1.366
 FXK  C03  C05   aromatic  1.412  0.020  1.412
 FXK  C10  C11   aromatic  1.405  0.020  1.405
 FXK  C06  N02   aromatic  1.365  0.020  1.365
 FXK  C05  N02   aromatic  1.365  0.020  1.365
 FXK  C05  C09   aromatic  1.394  0.020  1.394
 FXK  C11  C09   aromatic  1.382  0.020  1.382
 FXK  C10  H101  single    0.930  0.020  1.080
 FXK  C06  H061  single    0.930  0.020  1.080
 FXK  C07  H071  single    0.930  0.020  1.080
 FXK  C08  H081  single    0.970  0.020  1.090
 FXK  C08  H082  single    0.970  0.020  1.090
 FXK  C09  H091  single    0.930  0.020  1.080
 FXK  C11  H111  single    0.930  0.020  1.080
 FXK  N02  H021  single    0.860  0.020  1.020
 FXK  O01  H011  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
 FXK  H101  C10  C11   119.25  3.000
 FXK  H101  C10  C07   119.69  3.000
 FXK  C11   C10  C07   121.06  3.000
 FXK  C07   C03  C05   119.04  3.000
 FXK  C05   C03  C04   106.97  3.000
 FXK  C07   C03  C04   133.99  3.000
 FXK  C08   C04  C06   126.93  3.000
 FXK  C06   C04  C03   106.19  3.000
 FXK  C08   C04  C03   126.86  3.000
 FXK  N02   C05  C09   130.44  3.000
 FXK  C09   C05  C03   122.20  3.000
 FXK  N02   C05  C03   107.36  3.000
 FXK  H061  C06  N02   120.58  3.000
 FXK  H061  C06  C04   129.26  3.000
 FXK  N02   C06  C04   110.15  3.000
 FXK  H071  C07  C03   120.59  3.000
 FXK  H071  C07  C10   120.44  3.000
 FXK  C03   C07  C10   118.96  3.000
 FXK  H082  C08  H081  106.59  3.000
 FXK  H082  C08  O01   110.48  3.000
 FXK  H081  C08  O01   111.68  3.000
 FXK  H082  C08  C04   109.43  3.000
 FXK  H081  C08  C04   109.18  3.000
 FXK  O01   C08  C04   109.42  3.000
 FXK  H091  C09  C11   121.21  3.000
 FXK  H091  C09  C05   121.33  3.000
 FXK  C11   C09  C05   117.46  3.000
 FXK  H111  C11  C09   119.33  3.000
 FXK  H111  C11  C10   119.39  3.000
 FXK  C09   C11  C10   121.27  3.000
 FXK  H021  N02  C06   125.02  3.000
 FXK  H021  N02  C05   125.65  3.000
 FXK  C06   N02  C05   109.32  3.000
 FXK  H011  O01  C08   107.88  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
 FXK  CONST_01  C04   C03  C07  C10  180.00   0.0  0
 FXK  CONST_02  C05   C03  C07  C10    0.00   0.0  0
 FXK  CONST_03  C05   C09  C11  C10    0.00   0.0  0
 FXK  CONST_04  C11   C10  C07  C03    0.00   0.0  0
 FXK  CONST_05  N02   C06  C04  C03    0.00   0.0  0
 FXK  CONST_06  C06   N02  C05  C03    0.00   0.0  0
 FXK  CONST_07  C11   C09  C05  C03    0.00   0.0  0
 FXK  CONST_08  N02   C05  C03  C04    0.00   0.0  0
 FXK  CONST_09  C09   C05  C03  C04  180.00   0.0  0
 FXK  CONST_10  C05   N02  C06  C04    0.00   0.0  0
 FXK  CONST_11  C06   C04  C03  C05    0.00   0.0  0
 FXK  CONST_12  C07   C03  C04  C06  180.00   0.0  0
 FXK  CONST_13  C09   C05  N02  C06  180.00   0.0  0
 FXK  CONST_14  N02   C05  C03  C07  180.00   0.0  0
 FXK  CONST_15  C09   C05  C03  C07    0.00   0.0  0
 FXK  CONST_16  C09   C11  C10  C07    0.00   0.0  0
 FXK  CONST_17  N02   C05  C09  C11  180.00   0.0  0
 FXK  CONST_18  C08   C04  C03  C05  180.00   0.0  0
 FXK  CONST_19  C08   C04  C03  C07    0.00   0.0  0
 FXK  CONST_20  N02   C06  C04  C08  180.00   0.0  0
 FXK  CONST_21  H091  C09  C11  C10  180.00   0.0  0
 FXK  CONST_22  H101  C10  C07  C03  180.00   0.0  0
 FXK  CONST_23  H061  C06  C04  C03  180.00   0.0  0
 FXK  CONST_24  H021  N02  C05  C03  180.00   0.0  0
 FXK  CONST_25  H071  C07  C03  C04    0.00   0.0  0
 FXK  CONST_26  H111  C11  C09  C05  180.00   0.0  0
 FXK  Var_01    O01   C08  C04  C03   62.33  30.0  3

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
 FXK  plan-1  C10   0.020
 FXK  plan-1  C03   0.020
 FXK  plan-1  C04   0.020
 FXK  plan-1  C05   0.020
 FXK  plan-1  C06   0.020
 FXK  plan-1  C07   0.020
 FXK  plan-1  C08   0.020
 FXK  plan-1  C09   0.020
 FXK  plan-1  C11   0.020
 FXK  plan-1  N02   0.020
 FXK  plan-1  H101  0.020
 FXK  plan-1  H061  0.020
 FXK  plan-1  H071  0.020
 FXK  plan-1  H091  0.020
 FXK  plan-1  H111  0.020
 FXK  plan-1  H021  0.020

