# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:01:03 2021
#   Inital geometry file: a 72 line input string
#   Ligand name: N,N,2,3-tetramethylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1cccc(C)c1C
#
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
 WNV  WNV  N,N,2,3-tetramethylbenzamide  ligand  28  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WNV
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
 WNV  C10  C  CR6   0   0.079  -27.1104   -7.2792  -20.5281
 WNV  C13  C  CH3   0  -0.753  -29.0381   -6.5019  -21.9449
 WNV  C01  C  CH3   0  -0.517  -30.8179   -9.3954  -21.5655
 WNV  C03  C  CH3   0  -0.523  -32.8951   -8.2778  -20.9726
 WNV  C04  C  C     0   0.461  -30.8421   -7.5945  -19.8687
 WNV  C06  C  CR6   0  -0.090  -29.3506   -7.7243  -19.7557
 WNV  C07  C  CR16  0  -0.281  -28.8451   -8.3389  -18.6141
 WNV  C08  C  CR16  0  -0.252  -27.4767   -8.4395  -18.4347
 WNV  C09  C  CR16  0  -0.301  -26.6205   -7.9133  -19.3911
 WNV  C11  C  CH3   0  -0.741  -26.1555   -6.7208  -21.5433
 WNV  C12  C  CR6   0   0.064  -28.4974   -7.1723  -20.7139
 WNV  N02  N  NT    0  -0.424  -31.4678   -8.3860  -20.7589
 WNV  O05  O  O     0  -0.489  -31.4295   -6.7938  -19.1502
 WNV  H1   H  HCH3  0   0.252  -28.9858   -7.1690  -22.8095
 WNV  H2   H  HCH3  0   0.254  -30.0762   -6.1939  -21.8362
 WNV  H3   H  HCH3  0   0.257  -28.4667   -5.6098  -22.2000
 WNV  H4   H  HCH3  0   0.265  -29.7699   -9.5024  -21.3057
 WNV  H5   H  HCH3  0   0.251  -31.3043  -10.3603  -21.4115
 WNV  H6   H  HCH3  0   0.242  -30.8892   -9.1454  -22.6260
 WNV  H7   H  HCH3  0   0.259  -33.3141   -7.4811  -20.3679
 WNV  H8   H  HCH3  0   0.243  -33.0998   -8.0661  -22.0236
 WNV  H9   H  HCH3  0   0.242  -33.3915   -9.2147  -20.7124
 WNV  H10  H  HCR6  0   0.256  -29.5209   -8.7494  -17.8740
 WNV  H11  H  HCR6  0   0.255  -27.0764   -8.9232  -17.5534
 WNV  H12  H  HCR6  0   0.248  -25.5492   -7.9956  -19.2517
 WNV  H13  H  HCH3  0   0.248  -26.2331   -5.6340  -21.6158
 WNV  H14  H  HCH3  0   0.251  -25.1253   -6.9615  -21.2854
 WNV  H15  H  HCH3  0   0.245  -26.3499   -7.1168  -22.5418

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
 WNV  C13  C12  single    1.502  0.020  1.502
 WNV  C11  C10  single    1.501  0.020  1.501
 WNV  C01  N02  single    1.446  0.020  1.446
 WNV  C03  N02  single    1.447  0.020  1.447
 WNV  N02  C04  single    1.346  0.020  1.346
 WNV  C12  C10  aromatic  1.403  0.020  1.403
 WNV  C12  C06  aromatic  1.397  0.020  1.397
 WNV  C10  C09  aromatic  1.391  0.020  1.391
 WNV  C04  C06  single    1.501  0.020  1.501
 WNV  C04  O05  double    1.226  0.020  1.226
 WNV  C06  C07  aromatic  1.392  0.020  1.392
 WNV  C09  C08  aromatic  1.387  0.020  1.387
 WNV  C07  C08  aromatic  1.384  0.020  1.384
 WNV  C13  H1   single    0.970  0.020  1.090
 WNV  C13  H2   single    0.970  0.020  1.090
 WNV  C13  H3   single    0.970  0.020  1.090
 WNV  C01  H4   single    0.970  0.020  1.090
 WNV  C01  H5   single    0.970  0.020  1.090
 WNV  C01  H6   single    0.970  0.020  1.090
 WNV  C03  H7   single    0.970  0.020  1.090
 WNV  C03  H8   single    0.970  0.020  1.090
 WNV  C03  H9   single    0.970  0.020  1.090
 WNV  C07  H10  single    0.930  0.020  1.080
 WNV  C08  H11  single    0.930  0.020  1.080
 WNV  C09  H12  single    0.930  0.020  1.080
 WNV  C11  H13  single    0.970  0.020  1.090
 WNV  C11  H14  single    0.970  0.020  1.090
 WNV  C11  H15  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
 WNV  C12  C10  C11  120.71  3.000
 WNV  C12  C10  C09  119.40  3.000
 WNV  C11  C10  C09  119.89  3.000
 WNV  H3   C13  H2   106.97  3.000
 WNV  H3   C13  H1   106.82  3.000
 WNV  H2   C13  H1   107.30  3.000
 WNV  H3   C13  C12  111.62  3.000
 WNV  H2   C13  C12  112.81  3.000
 WNV  H1   C13  C12  111.01  3.000
 WNV  H6   C01  H5   108.08  3.000
 WNV  H6   C01  H4   108.56  3.000
 WNV  H5   C01  H4   108.03  3.000
 WNV  H6   C01  N02  110.65  3.000
 WNV  H5   C01  N02  109.75  3.000
 WNV  H4   C01  N02  111.67  3.000
 WNV  H9   C03  H8   108.10  3.000
 WNV  H9   C03  H7   108.78  3.000
 WNV  H8   C03  H7   108.78  3.000
 WNV  H9   C03  N02  110.43  3.000
 WNV  H8   C03  N02  109.98  3.000
 WNV  H7   C03  N02  110.71  3.000
 WNV  O05  C04  N02  123.32  3.000
 WNV  O05  C04  C06  119.24  3.000
 WNV  N02  C04  C06  117.44  3.000
 WNV  C12  C06  C07  121.03  3.000
 WNV  C07  C06  C04  117.44  3.000
 WNV  C12  C06  C04  121.40  3.000
 WNV  H10  C07  C08  120.06  3.000
 WNV  H10  C07  C06  120.09  3.000
 WNV  C08  C07  C06  119.85  3.000
 WNV  H11  C08  C09  120.18  3.000
 WNV  H11  C08  C07  120.26  3.000
 WNV  C09  C08  C07  119.56  3.000
 WNV  H12  C09  C08  119.52  3.000
 WNV  H12  C09  C10  119.21  3.000
 WNV  C08  C09  C10  121.27  3.000
 WNV  H15  C11  H14  107.76  3.000
 WNV  H15  C11  H13  106.72  3.000
 WNV  H14  C11  H13  107.63  3.000
 WNV  H15  C11  C10  111.74  3.000
 WNV  H14  C11  C10  111.06  3.000
 WNV  H13  C11  C10  111.71  3.000
 WNV  C06  C12  C13  121.24  3.000
 WNV  C06  C12  C10  118.87  3.000
 WNV  C13  C12  C10  119.88  3.000
 WNV  C04  N02  C03  120.82  3.000
 WNV  C04  N02  C01  124.79  3.000
 WNV  C03  N02  C01  114.39  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
 WNV  CONST_01  C07  C06  C12  C10     0.00   0.0  0
 WNV  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 WNV  CONST_03  C09  C10  C12  C06     0.00   0.0  0
 WNV  CONST_04  C09  C08  C07  C06     0.00   0.0  0
 WNV  CONST_05  C12  C10  C09  C08     0.00   0.0  0
 WNV  CONST_06  C12  C06  C07  C08     0.00   0.0  0
 WNV  CONST_07  C04  C06  C12  C10   180.00   0.0  0
 WNV  CONST_08  C09  C10  C12  C13   180.00   0.0  0
 WNV  CONST_09  C07  C06  C12  C13   180.00   0.0  0
 WNV  CONST_10  C08  C07  C06  C04   180.00   0.0  0
 WNV  CONST_11  C11  C10  C12  C06   180.00   0.0  0
 WNV  CONST_12  C11  C10  C09  C08   180.00   0.0  0
 WNV  CONST_13  H11  C08  C09  C10   180.00   0.0  0
 WNV  CONST_14  H12  C09  C08  C07   180.00   0.0  0
 WNV  CONST_15  H10  C07  C08  C09   180.00   0.0  0
 WNV  CONST_16  C06  C04  N02  C01     0.00   0.0  0
 WNV  CONST_17  C06  C04  N02  C03   180.00   0.0  0
 WNV  CONST_18  O05  C04  N02  C01   180.00   0.0  0
 WNV  CONST_19  O05  C04  N02  C03     0.00   0.0  0
 WNV  Var_01    N02  C04  C06  C07  -107.70  30.0  2
 WNV  Var_02    H1   C13  C12  C10    78.05  30.0  2
 WNV  Var_03    H13  C11  C10  C09  -115.65  30.0  2
 WNV  Var_04    H7   C03  N02  C01  -177.86  30.0  3
 WNV  Var_05    H4   C01  N02  C03  -174.73  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
 WNV  plan-1  C10  0.020
 WNV  plan-1  C13  0.020
 WNV  plan-1  C04  0.020
 WNV  plan-1  C06  0.020
 WNV  plan-1  C07  0.020
 WNV  plan-1  C08  0.020
 WNV  plan-1  C09  0.020
 WNV  plan-1  C11  0.020
 WNV  plan-1  C12  0.020
 WNV  plan-1  H10  0.020
 WNV  plan-1  H11  0.020
 WNV  plan-1  H12  0.020
 WNV  plan-2  C01  0.020
 WNV  plan-2  C03  0.020
 WNV  plan-2  C04  0.020
 WNV  plan-2  C06  0.020
 WNV  plan-2  N02  0.020
 WNV  plan-2  O05  0.020

