# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 18:04:46 2021
#   Inital geometry file: a 61 line input string
#   Ligand name: ~{N}-(4-cyanophenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)C#N
#
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
 S0P  S0P  ~{N}-(4-cyanophenyl)ethanamide  ligand  20  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_S0P
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
 S0P  N1  N  NH1   0  -0.719  13.0994  22.4258  2.1146
 S0P  C4  C  CR16  0  -0.275  10.7538  23.1172  1.9922
 S0P  C5  C  CR16  0  -0.237   9.8002  24.1005  2.1723
 S0P  C6  C  CR6   0  -0.009  10.1749  25.3684  2.6137
 S0P  C7  C  CR16  0  -0.232  11.5189  25.6446  2.8685
 S0P  C8  C  CR16  0  -0.307  12.4651  24.6543  2.7065
 S0P  C1  C  CH3   0  -0.814  11.8764  20.4506  2.9662
 S0P  C2  C  C     0   0.494  13.1071  21.0824  2.3776
 S0P  C3  C  CR6   0   0.370  12.0941  23.3750  2.2833
 S0P  C9  C  CSP   0   0.054   9.1899  26.3822  2.7923
 S0P  N2  N  NS    0  -0.255   8.3923  27.2007  2.9431
 S0P  O1  O  O     0  -0.464  14.1131  20.4366  2.1469
 S0P  H1  H  HNH1  0   0.410  14.0080  22.7951  1.8669
 S0P  H2  H  HCR6  0   0.288  10.4434  22.1601  1.6014
 S0P  H3  H  HCR6  0   0.287   8.7643  23.8858  1.9489
 S0P  H4  H  HCR6  0   0.287  11.8205  26.6272  3.2040
 S0P  H5  H  HCR6  0   0.289  13.5040  24.8697  2.9201
 S0P  H6  H  HCH3  0   0.283  12.1722  19.5495  3.4983
 S0P  H7  H  HCH3  0   0.269  11.3410  21.1072  3.6494
 S0P  H8  H  HCH3  0   0.279  11.1870  20.1515  2.1750

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
 S0P  O1  C2  double    1.218  0.020  1.218
 S0P  C4  C5  aromatic  1.382  0.020  1.382
 S0P  C4  C3  aromatic  1.396  0.020  1.396
 S0P  C5  C6  aromatic  1.394  0.020  1.394
 S0P  C2  N1  single    1.369  0.020  1.369
 S0P  C2  C1  single    1.503  0.020  1.503
 S0P  N1  C3  single    1.393  0.020  1.393
 S0P  C3  C8  aromatic  1.398  0.020  1.398
 S0P  N2  C9  triple    1.153  0.020  1.153
 S0P  C6  C9  single    1.425  0.020  1.425
 S0P  C6  C7  aromatic  1.395  0.020  1.395
 S0P  C8  C7  aromatic  1.379  0.020  1.379
 S0P  N1  H1  single    0.860  0.020  1.020
 S0P  C4  H2  single    0.930  0.020  1.080
 S0P  C5  H3  single    0.930  0.020  1.080
 S0P  C7  H4  single    0.930  0.020  1.080
 S0P  C8  H5  single    0.930  0.020  1.080
 S0P  C1  H6  single    0.970  0.020  1.090
 S0P  C1  H7  single    0.970  0.020  1.090
 S0P  C1  H8  single    0.970  0.020  1.090

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
 S0P  H1  N1  C3  115.41  3.000
 S0P  H1  N1  C2  113.60  3.000
 S0P  C3  N1  C2  130.51  3.000
 S0P  H2  C4  C3  121.02  3.000
 S0P  H2  C4  C5  118.68  3.000
 S0P  C3  C4  C5  120.28  3.000
 S0P  H3  C5  C6  120.24  3.000
 S0P  H3  C5  C4  119.54  3.000
 S0P  C6  C5  C4  120.21  3.000
 S0P  C9  C6  C7  120.14  3.000
 S0P  C7  C6  C5  119.78  3.000
 S0P  C9  C6  C5  120.07  3.000
 S0P  H4  C7  C8  119.84  3.000
 S0P  H4  C7  C6  120.34  3.000
 S0P  C8  C7  C6  119.81  3.000
 S0P  H5  C8  C3  119.78  3.000
 S0P  H5  C8  C7  119.50  3.000
 S0P  C3  C8  C7  120.71  3.000
 S0P  H8  C1  H7  108.05  3.000
 S0P  H8  C1  H6  107.43  3.000
 S0P  H7  C1  H6  109.06  3.000
 S0P  H8  C1  C2  110.39  3.000
 S0P  H7  C1  C2  113.26  3.000
 S0P  H6  C1  C2  108.49  3.000
 S0P  O1  C2  C1  121.84  3.000
 S0P  C1  C2  N1  118.89  3.000
 S0P  O1  C2  N1  119.26  3.000
 S0P  C8  C3  C4  119.15  3.000
 S0P  C8  C3  N1  117.96  3.000
 S0P  C4  C3  N1  122.82  3.000
 S0P  N2  C9  C6  180.00  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
 S0P  CONST_01  C7  C6  C5  C4     0.00   0.0  0
 S0P  CONST_02  C7  C8  C3  C4     0.00   0.0  0
 S0P  CONST_03  C8  C3  C4  C5     0.00   0.0  0
 S0P  CONST_04  C8  C7  C6  C5     0.00   0.0  0
 S0P  CONST_05  C3  C4  C5  C6     0.00   0.0  0
 S0P  CONST_06  C3  C8  C7  C6     0.00   0.0  0
 S0P  CONST_07  C5  C4  C3  N1   180.00   0.0  0
 S0P  CONST_08  C7  C8  C3  N1   180.00   0.0  0
 S0P  CONST_09  C9  C6  C5  C4   180.00   0.0  0
 S0P  CONST_10  C9  C6  C7  C8   180.00   0.0  0
 S0P  CONST_11  H5  C8  C3  C4   180.00   0.0  0
 S0P  CONST_12  H4  C7  C6  C5   180.00   0.0  0
 S0P  CONST_13  H2  C4  C5  C6   180.00   0.0  0
 S0P  CONST_14  H3  C5  C6  C7   180.00   0.0  0
 S0P  CONST_18  C3  N1  C2  C1     0.00   0.0  0
 S0P  CONST_19  O1  C2  N1  C3   180.00   0.0  0
 S0P  Var_01    H6  C1  C2  N1  -155.48  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
 S0P  plan-1  N1  0.020
 S0P  plan-1  C4  0.020
 S0P  plan-1  C5  0.020
 S0P  plan-1  C6  0.020
 S0P  plan-1  C7  0.020
 S0P  plan-1  C8  0.020
 S0P  plan-1  C3  0.020
 S0P  plan-1  C9  0.020
 S0P  plan-1  N2  0.020
 S0P  plan-1  H2  0.020
 S0P  plan-1  H3  0.020
 S0P  plan-1  H4  0.020
 S0P  plan-1  H5  0.020
 S0P  plan-2  N1  0.020
 S0P  plan-2  C1  0.020
 S0P  plan-2  C2  0.020
 S0P  plan-2  C3  0.020
 S0P  plan-2  O1  0.020
 S0P  plan-2  H1  0.020

