# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 11:15:57 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH]cc(CC#N)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
 UOK  UOK  2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile  ligand  24  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UOK
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
 UOK  C10  C  CR6   0   0.381   9.6197  -18.5377  34.3608
 UOK  C13  C  CR16  0  -0.512   9.6900  -17.7669  35.5067
 UOK  C02  C  CSP   0   0.112  10.7691  -16.0778  39.7150
 UOK  C03  C  CH2   0  -0.590  10.2716  -16.3875  38.3840
 UOK  C04  C  CR5   0  -0.054  10.8829  -17.6271  37.8095
 UOK  C05  C  CR15  0  -0.045  11.8174  -18.4568  38.3660
 UOK  C07  C  CR56  0   0.325  11.3507  -19.3264  36.3713
 UOK  C08  C  CR16  0  -0.281  11.2787  -20.1006  35.2138
 UOK  C09  C  CR16  0  -0.359  10.4128  -19.6981  34.2221
 UOK  C12  C  CH3   0  -0.433   7.9840  -17.1310  33.3794
 UOK  C14  C  CR56  0   0.084  10.5682  -18.1682  36.5253
 UOK  N01  N  NS    0  -0.266  11.1650  -15.8350  40.7673
 UOK  N06  N  NR15  0  -0.690  12.0985  -19.4745  37.5060
 UOK  O11  O  O2    0  -0.476   8.8176  -18.2655  33.3053
 UOK  H1   H  HCR6  0   0.268   9.0902  -16.8747  35.6323
 UOK  H2   H  HCH2  0   0.311  10.4650  -15.5198  37.7461
 UOK  H3   H  HCH2  0   0.311   9.1832  -16.4790  38.4500
 UOK  H4   H  HCR5  0   0.285  12.3091  -18.3958  39.3246
 UOK  H5   H  HCR6  0   0.262  11.8798  -20.9926  35.0920
 UOK  H6   H  HCR6  0   0.256  10.3318  -20.2779  33.3112
 UOK  H7   H  HCH3  0   0.256   7.4110  -17.1036  32.4554
 UOK  H8   H  HCH3  0   0.222   7.2889  -17.1865  34.2221
 UOK  H9   H  HCH3  0   0.222   8.5582  -16.2035  33.4630
 UOK  H10  H  HNR5  0   0.410  12.7548  -20.2161  37.6850

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
 UOK  O11  C12  single    1.410  0.020  1.410
 UOK  O11  C10  single    1.353  0.020  1.353
 UOK  C09  C10  aromatic  1.412  0.020  1.412
 UOK  C09  C08  aromatic  1.377  0.020  1.377
 UOK  C10  C13  aromatic  1.383  0.020  1.383
 UOK  C08  C07  aromatic  1.394  0.020  1.394
 UOK  C13  C14  aromatic  1.404  0.020  1.404
 UOK  C07  C14  aromatic  1.406  0.020  1.406
 UOK  C07  N06  aromatic  1.367  0.020  1.367
 UOK  C14  C04  aromatic  1.429  0.020  1.429
 UOK  N06  C05  aromatic  1.362  0.020  1.362
 UOK  C04  C03  single    1.497  0.020  1.497
 UOK  C04  C05  aromatic  1.368  0.020  1.368
 UOK  C03  C02  single    1.454  0.020  1.454
 UOK  C02  N01  triple    1.150  0.020  1.150
 UOK  C13  H1   single    0.930  0.020  1.080
 UOK  C03  H2   single    0.970  0.020  1.090
 UOK  C03  H3   single    0.970  0.020  1.090
 UOK  C05  H4   single    0.930  0.020  1.080
 UOK  C08  H5   single    0.930  0.020  1.080
 UOK  C09  H6   single    0.930  0.020  1.080
 UOK  C12  H7   single    0.970  0.020  1.090
 UOK  C12  H8   single    0.970  0.020  1.090
 UOK  C12  H9   single    0.970  0.020  1.090
 UOK  N06  H10  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
 UOK  O11  C10  C09  114.93  3.000
 UOK  C09  C10  C13  120.71  3.000
 UOK  O11  C10  C13  124.35  3.000
 UOK  H1   C13  C14  119.88  3.000
 UOK  H1   C13  C10  121.83  3.000
 UOK  C14  C13  C10  118.29  3.000
 UOK  N01  C02  C03  180.00  3.000
 UOK  H3   C03  H2   106.10  3.000
 UOK  H3   C03  C04  111.11  3.000
 UOK  H2   C03  C04  111.15  3.000
 UOK  H3   C03  C02  107.63  3.000
 UOK  H2   C03  C02  107.71  3.000
 UOK  C04  C03  C02  112.82  3.000
 UOK  C14  C04  C05  106.64  3.000
 UOK  C05  C04  C03  128.70  3.000
 UOK  C14  C04  C03  124.66  3.000
 UOK  H4   C05  N06  120.61  3.000
 UOK  H4   C05  C04  129.67  3.000
 UOK  N06  C05  C04  109.72  3.000
 UOK  N06  C07  C14  107.62  3.000
 UOK  N06  C07  C08  131.08  3.000
 UOK  C14  C07  C08  121.30  3.000
 UOK  H5   C08  C09  120.60  3.000
 UOK  H5   C08  C07  121.48  3.000
 UOK  C09  C08  C07  117.91  3.000
 UOK  H6   C09  C08  119.77  3.000
 UOK  H6   C09  C10  118.72  3.000
 UOK  C08  C09  C10  121.51  3.000
 UOK  H9   C12  H8   108.52  3.000
 UOK  H9   C12  H7   108.66  3.000
 UOK  H8   C12  H7   108.72  3.000
 UOK  H9   C12  O11  112.08  3.000
 UOK  H8   C12  O11  112.06  3.000
 UOK  H7   C12  O11  106.69  3.000
 UOK  C07  C14  C04  106.73  3.000
 UOK  C04  C14  C13  132.99  3.000
 UOK  C07  C14  C13  120.28  3.000
 UOK  H10  N06  C07  125.74  3.000
 UOK  H10  N06  C05  124.97  3.000
 UOK  C07  N06  C05  109.29  3.000
 UOK  C12  O11  C10  118.12  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
 UOK  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 UOK  CONST_02  C07  C14  C13  C10     0.00   0.0  0
 UOK  CONST_03  C04  C14  C13  C10   180.00   0.0  0
 UOK  CONST_04  C08  C09  C10  C13     0.00   0.0  0
 UOK  CONST_05  C08  C07  C14  C13     0.00   0.0  0
 UOK  CONST_06  N06  C07  C14  C13   180.00   0.0  0
 UOK  CONST_07  C05  C04  C14  C13   180.00   0.0  0
 UOK  CONST_08  C08  C07  C14  C04   180.00   0.0  0
 UOK  CONST_09  N06  C07  C14  C04     0.00   0.0  0
 UOK  CONST_10  C07  N06  C05  C04     0.00   0.0  0
 UOK  CONST_11  C08  C07  N06  C05   180.00   0.0  0
 UOK  CONST_12  C14  C07  N06  C05     0.00   0.0  0
 UOK  CONST_13  C07  C14  C04  C05     0.00   0.0  0
 UOK  CONST_14  C14  C13  C10  C09     0.00   0.0  0
 UOK  CONST_15  C14  C07  C08  C09     0.00   0.0  0
 UOK  CONST_16  N06  C07  C08  C09   180.00   0.0  0
 UOK  CONST_17  N06  C05  C04  C14     0.00   0.0  0
 UOK  CONST_18  C03  C04  C14  C13     0.00   0.0  0
 UOK  CONST_19  C07  C14  C04  C03   180.00   0.0  0
 UOK  CONST_20  N06  C05  C04  C03   180.00   0.0  0
 UOK  CONST_21  O11  C10  C09  C08   180.00   0.0  0
 UOK  CONST_22  O11  C10  C13  C14   180.00   0.0  0
 UOK  CONST_23  H5   C08  C09  C10   180.00   0.0  0
 UOK  CONST_24  H6   C09  C10  C13   180.00   0.0  0
 UOK  CONST_25  H1   C13  C14  C04     0.00   0.0  0
 UOK  CONST_26  H10  N06  C05  C04   180.00   0.0  0
 UOK  CONST_27  H4   C05  N06  C07   180.00   0.0  0
 UOK  Var_01    C14  C04  C03  C02   179.44  30.0  2
 UOK  Var_02    H7   C12  O11  C10  -178.66  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
 UOK  plan-1  C10  0.020
 UOK  plan-1  C13  0.020
 UOK  plan-1  C03  0.020
 UOK  plan-1  C04  0.020
 UOK  plan-1  C05  0.020
 UOK  plan-1  C07  0.020
 UOK  plan-1  C08  0.020
 UOK  plan-1  C09  0.020
 UOK  plan-1  C14  0.020
 UOK  plan-1  N06  0.020
 UOK  plan-1  O11  0.020
 UOK  plan-1  H1   0.020
 UOK  plan-1  H4   0.020
 UOK  plan-1  H5   0.020
 UOK  plan-1  H6   0.020
 UOK  plan-1  H10  0.020

