# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 06:18:21 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (4-hydroxyphenyl)acetonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(CC#N)cc1
#
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
 3AQ  3AQ  (4-hydroxyphenyl)acetonitrile  ligand  17  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3AQ
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
 3AQ  C01  C  CR16  0  -0.276  -0.0796   1.2697  -0.4196
 3AQ  C02  C  CR16  0  -0.370  -1.3829  -1.0955   0.1927
 3AQ  C03  C  CR16  0  -0.266  -0.0593  -1.1117  -0.2183
 3AQ  C04  C  CR16  0  -0.324  -1.4031   1.3020  -0.0119
 3AQ  C06  C  CSP   0   0.138   2.9522  -0.0488   0.1837
 3AQ  N    N  NS    0  -0.277   3.6469  -0.1228   1.0979
 3AQ  C07  C  CR6   0   0.349  -2.0636   0.1153   0.2984
 3AQ  C    C  CR6   0   0.084   0.6086   0.0666  -0.5294
 3AQ  H1   H  HCR6  0   0.261   0.4189   2.2013  -0.6587
 3AQ  H2   H  HCR6  0   0.275  -1.8829  -2.0283   0.4266
 3AQ  H3   H  HCR6  0   0.264   0.4530  -2.0630  -0.3007
 3AQ  H4   H  HCR6  0   0.267  -1.9264   2.2465   0.0671
 3AQ  H5   H  HCH2  0   0.327   2.3153   0.9433  -1.5197
 3AQ  H6   H  HCH2  0   0.328   2.2622  -0.8054  -1.6183
 3AQ  H7   H  HOH1  0   0.476  -3.7009  -0.6822   0.8777
 3AQ  C05  C  CH2   0  -0.626   2.0555   0.0421  -0.9614
 3AQ  O    O  OH1   0  -0.629  -3.3499   0.1951   0.6885

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
 3AQ  O    C07  single    1.346  0.020  1.346
 3AQ  C07  C02  aromatic  1.393  0.020  1.393
 3AQ  C07  C04  aromatic  1.393  0.020  1.393
 3AQ  C02  C03  aromatic  1.386  0.020  1.386
 3AQ  C04  C01  aromatic  1.385  0.020  1.385
 3AQ  C03  C    aromatic  1.390  0.020  1.390
 3AQ  C01  C    aromatic  1.390  0.020  1.390
 3AQ  C    C05  single    1.510  0.020  1.510
 3AQ  C05  C06  single    1.457  0.020  1.457
 3AQ  C06  N    triple    1.151  0.020  1.151
 3AQ  C01  H1   single    0.930  0.020  1.080
 3AQ  C02  H2   single    0.930  0.020  1.080
 3AQ  C03  H3   single    0.930  0.020  1.080
 3AQ  C04  H4   single    0.930  0.020  1.080
 3AQ  C05  H5   single    0.970  0.020  1.090
 3AQ  C05  H6   single    0.970  0.020  1.090
 3AQ  O    H7   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
 3AQ  H1   C01  C    119.93  3.000
 3AQ  H1   C01  C04  118.98  3.000
 3AQ  C    C01  C04  121.09  3.000
 3AQ  H2   C02  C07  120.41  3.000
 3AQ  H2   C02  C03  119.64  3.000
 3AQ  C07  C02  C03  119.95  3.000
 3AQ  H3   C03  C    120.01  3.000
 3AQ  H3   C03  C02  118.96  3.000
 3AQ  C    C03  C02  121.03  3.000
 3AQ  H4   C04  C07  119.84  3.000
 3AQ  H4   C04  C01  120.24  3.000
 3AQ  C07  C04  C01  119.91  3.000
 3AQ  N    C06  C05  180.00  3.000
 3AQ  O    C07  C04  117.84  3.000
 3AQ  C04  C07  C02  119.46  3.000
 3AQ  O    C07  C02  122.70  3.000
 3AQ  C05  C    C03  120.71  3.000
 3AQ  C05  C    C01  120.72  3.000
 3AQ  C03  C    C01  118.56  3.000
 3AQ  H6   C05  H5   106.74  3.000
 3AQ  H6   C05  C    111.47  3.000
 3AQ  H5   C05  C    111.16  3.000
 3AQ  H6   C05  C06  107.92  3.000
 3AQ  H5   C05  C06  107.88  3.000
 3AQ  C    C05  C06  111.46  3.000
 3AQ  H7   O    C07  110.54  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
 3AQ  CONST_01  C02  C07  C04  C01    0.00   0.0  0
 3AQ  CONST_02  C02  C03  C    C01    0.00   0.0  0
 3AQ  CONST_03  C04  C07  C02  C03    0.00   0.0  0
 3AQ  CONST_04  C04  C01  C    C03    0.00   0.0  0
 3AQ  CONST_05  C    C03  C02  C07    0.00   0.0  0
 3AQ  CONST_06  C    C01  C04  C07    0.00   0.0  0
 3AQ  CONST_07  O    C07  C04  C01  180.00   0.0  0
 3AQ  CONST_08  C05  C    C03  C02  180.00   0.0  0
 3AQ  CONST_09  O    C07  C02  C03  180.00   0.0  0
 3AQ  CONST_10  C05  C    C01  C04  180.00   0.0  0
 3AQ  CONST_11  H3   C03  C    C01  180.00   0.0  0
 3AQ  CONST_12  H4   C04  C07  C02  180.00   0.0  0
 3AQ  CONST_13  H1   C01  C    C03  180.00   0.0  0
 3AQ  CONST_14  H2   C02  C07  C04  180.00   0.0  0
 3AQ  Var_01    C06  C05  C    C01   97.88  30.0  2
 3AQ  Var_02    C    C05  C06  N      7.35  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
 3AQ  plan-1  C01  0.020
 3AQ  plan-1  C02  0.020
 3AQ  plan-1  C03  0.020
 3AQ  plan-1  C04  0.020
 3AQ  plan-1  C07  0.020
 3AQ  plan-1  C    0.020
 3AQ  plan-1  H1   0.020
 3AQ  plan-1  H2   0.020
 3AQ  plan-1  H3   0.020
 3AQ  plan-1  H4   0.020
 3AQ  plan-1  C05  0.020
 3AQ  plan-1  O    0.020

