# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 17:14:00 2022
#   Inital geometry file: a 99 line input string
#   Ligand name: 4-acetamido-~{N}-(2-methoxyphenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1NC(=O)c2ccc(NC(C)=O)cc2
#
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
 VGZ  VGZ  "4-acetamido-~{N}-(2-methoxyphenyl)benzamide"
  ligand  37  21  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VGZ
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
 VGZ  C5   C  CR16  0  -0.278  -34.2567   2.3594   0.6092
 VGZ  C4   C  CR16  0  -0.252  -35.3222   2.0711  -0.2260
 VGZ  C3   C  CR16  0  -0.381  -35.4368   0.8144  -0.8091
 VGZ  C2   C  CR6   0   0.334  -34.4717  -0.1556  -0.5672
 VGZ  C1   C  CH3   0  -0.434  -35.5628  -1.7685  -1.9283
 VGZ  C6   C  CR16  0  -0.287  -33.2971   1.3882   0.8665
 VGZ  C8   C  C     0   0.525  -31.1029  -0.7201   0.5760
 VGZ  C10  C  CR16  0  -0.255  -28.9721  -1.9755   0.5074
 VGZ  C11  C  CR16  0  -0.304  -28.1705  -3.0770   0.7501
 VGZ  C12  C  CR6   0   0.382  -28.7091  -4.2025   1.3804
 VGZ  C13  C  C     0   0.503  -26.6597  -5.6130   1.5356
 VGZ  C14  C  CH3   0  -0.786  -26.2607  -6.9856   2.0145
 VGZ  O1   O  O2    0  -0.471  -34.4906  -1.3983  -1.0846
 VGZ  C7   C  CR6   0   0.274  -33.3865   0.1340   0.2791
 VGZ  N1   N  NH1   0  -0.751  -32.4514  -0.8832   0.5233
 VGZ  O2   O  O     0  -0.458  -30.5529   0.3537   0.4000
 VGZ  C9   C  CR6   0  -0.065  -30.3188  -1.9544   0.8585
 VGZ  O3   O  O     0  -0.451  -25.8622  -4.8100   1.0929
 VGZ  C15  C  CR16  0  -0.332  -30.0583  -4.1814   1.7493
 VGZ  C16  C  CR16  0  -0.281  -30.8476  -3.0788   1.4919
 VGZ  H1   H  HCR6  0   0.253  -34.1700   3.3328   1.0730
 VGZ  H2   H  HCR6  0   0.257  -36.0779   2.8186  -0.4282
 VGZ  H3   H  HCR6  0   0.281  -36.2780   0.6070  -1.4564
 VGZ  H4   H  HCH3  0   0.261  -35.3804  -2.7988  -2.2229
 VGZ  H5   H  HCH3  0   0.231  -36.5248  -1.7130  -1.4131
 VGZ  H6   H  HCH3  0   0.231  -35.6049  -1.1476  -2.8266
 VGZ  H7   H  HCR6  0   0.265  -32.4814   1.6090   1.5393
 VGZ  H8   H  HCR6  0   0.261  -28.5326  -1.1139   0.0226
 VGZ  H9   H  HCR6  0   0.284  -27.1373  -3.0509   0.4482
 VGZ  H10  H  HCH3  0   0.268  -25.2402  -7.2036   1.7122
 VGZ  H11  H  HCH3  0   0.275  -26.3172  -7.0334   3.1036
 VGZ  H12  H  HCH3  0   0.265  -26.9218  -7.7574   1.6198
 VGZ  H13  H  HNH1  0   0.411  -32.8049  -1.8260   0.4745
 VGZ  H14  H  HNH1  0   0.421  -28.5442  -6.1069   2.0702
 VGZ  H15  H  HCR6  0   0.276  -30.4920  -5.0377   2.2523
 VGZ  H16  H  HCR6  0   0.262  -31.8779  -3.1069   1.8235
 VGZ  N2   N  NH1   0  -0.730  -27.9953  -5.3606   1.6688

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
 VGZ  C1   O1   single    1.414  0.020  1.414
 VGZ  O1   C2   single    1.346  0.020  1.346
 VGZ  C3   C2   aromatic  1.390  0.020  1.390
 VGZ  C3   C4   aromatic  1.390  0.020  1.390
 VGZ  C2   C7   aromatic  1.406  0.020  1.406
 VGZ  C4   C5   aromatic  1.384  0.020  1.384
 VGZ  C7   N1   single    1.403  0.020  1.403
 VGZ  C7   C6   aromatic  1.388  0.020  1.388
 VGZ  C5   C6   aromatic  1.389  0.020  1.389
 VGZ  N1   C8   single    1.359  0.020  1.359
 VGZ  C10  C11  aromatic  1.384  0.020  1.384
 VGZ  C10  C9   aromatic  1.392  0.020  1.392
 VGZ  C8   C9   single    1.489  0.020  1.489
 VGZ  C8   O2   double    1.219  0.020  1.219
 VGZ  C11  C12  aromatic  1.398  0.020  1.398
 VGZ  C9   C16  aromatic  1.395  0.020  1.395
 VGZ  C12  N2   single    1.391  0.020  1.391
 VGZ  C12  C15  aromatic  1.399  0.020  1.399
 VGZ  C14  C13  single    1.508  0.020  1.508
 VGZ  C16  C15  aromatic  1.380  0.020  1.380
 VGZ  N2   C13  single    1.366  0.020  1.366
 VGZ  C13  O3   double    1.215  0.020  1.215
 VGZ  C5   H1   single    0.930  0.020  1.080
 VGZ  C4   H2   single    0.930  0.020  1.080
 VGZ  C3   H3   single    0.930  0.020  1.080
 VGZ  C1   H4   single    0.970  0.020  1.090
 VGZ  C1   H5   single    0.970  0.020  1.090
 VGZ  C1   H6   single    0.970  0.020  1.090
 VGZ  C6   H7   single    0.930  0.020  1.080
 VGZ  C10  H8   single    0.930  0.020  1.080
 VGZ  C11  H9   single    0.930  0.020  1.080
 VGZ  C14  H10  single    0.970  0.020  1.090
 VGZ  C14  H11  single    0.970  0.020  1.090
 VGZ  C14  H12  single    0.970  0.020  1.090
 VGZ  N1   H13  single    0.860  0.020  1.020
 VGZ  N2   H14  single    0.860  0.020  1.020
 VGZ  C15  H15  single    0.930  0.020  1.080
 VGZ  C16  H16  single    0.930  0.020  1.080

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
 VGZ  H1   C5   C6   119.62  3.000
 VGZ  H1   C5   C4   120.52  3.000
 VGZ  C6   C5   C4   119.86  3.000
 VGZ  H2   C4   C3   119.24  3.000
 VGZ  H2   C4   C5   120.43  3.000
 VGZ  C3   C4   C5   120.32  3.000
 VGZ  H3   C3   C2   120.70  3.000
 VGZ  H3   C3   C4   119.25  3.000
 VGZ  C2   C3   C4   120.05  3.000
 VGZ  C7   C2   O1   115.61  3.000
 VGZ  C7   C2   C3   119.80  3.000
 VGZ  O1   C2   C3   124.59  3.000
 VGZ  H6   C1   H5   108.95  3.000
 VGZ  H6   C1   H4   108.80  3.000
 VGZ  H5   C1   H4   108.88  3.000
 VGZ  H6   C1   O1   111.78  3.000
 VGZ  H5   C1   O1   111.90  3.000
 VGZ  H4   C1   O1   106.43  3.000
 VGZ  H7   C6   C7   119.80  3.000
 VGZ  H7   C6   C5   119.61  3.000
 VGZ  C7   C6   C5   120.59  3.000
 VGZ  C9   C8   O2   121.31  3.000
 VGZ  O2   C8   N1   123.20  3.000
 VGZ  C9   C8   N1   115.48  3.000
 VGZ  H8   C10  C9   119.60  3.000
 VGZ  H8   C10  C11  118.50  3.000
 VGZ  C9   C10  C11  121.89  3.000
 VGZ  H9   C11  C12  121.04  3.000
 VGZ  H9   C11  C10  119.17  3.000
 VGZ  C12  C11  C10  119.79  3.000
 VGZ  C15  C12  N2   116.93  3.000
 VGZ  C15  C12  C11  118.58  3.000
 VGZ  N2   C12  C11  124.49  3.000
 VGZ  O3   C13  N2   123.72  3.000
 VGZ  O3   C13  C14  122.94  3.000
 VGZ  N2   C13  C14  113.33  3.000
 VGZ  H12  C14  H11  107.39  3.000
 VGZ  H12  C14  H10  109.08  3.000
 VGZ  H11  C14  H10  108.51  3.000
 VGZ  H12  C14  C13  111.66  3.000
 VGZ  H11  C14  C13  110.06  3.000
 VGZ  H10  C14  C13  110.05  3.000
 VGZ  C1   O1   C2   118.80  3.000
 VGZ  N1   C7   C6   122.59  3.000
 VGZ  C6   C7   C2   119.37  3.000
 VGZ  N1   C7   C2   118.02  3.000
 VGZ  H13  N1   C7   115.84  3.000
 VGZ  H13  N1   C8   117.51  3.000
 VGZ  C7   N1   C8   125.52  3.000
 VGZ  C16  C9   C10  117.98  3.000
 VGZ  C16  C9   C8   123.69  3.000
 VGZ  C10  C9   C8   118.31  3.000
 VGZ  H15  C15  C16  119.27  3.000
 VGZ  H15  C15  C12  119.78  3.000
 VGZ  C16  C15  C12  120.95  3.000
 VGZ  H16  C16  C15  117.80  3.000
 VGZ  H16  C16  C9   121.39  3.000
 VGZ  C15  C16  C9   120.79  3.000
 VGZ  H14  N2   C13  115.71  3.000
 VGZ  H14  N2   C12  114.77  3.000
 VGZ  C13  N2   C12  129.47  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
 VGZ  CONST_01  C2   C3   C4   C5      0.00   0.0  0
 VGZ  CONST_02  C2   C7   C6   C5      0.00   0.0  0
 VGZ  CONST_03  C7   C2   C3   C4      0.00   0.0  0
 VGZ  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 VGZ  CONST_05  C6   C7   C2   C3      0.00   0.0  0
 VGZ  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 VGZ  CONST_07  C15  C12  C11  C10     0.00   0.0  0
 VGZ  CONST_08  C15  C16  C9   C10     0.00   0.0  0
 VGZ  CONST_09  C16  C9   C10  C11     0.00   0.0  0
 VGZ  CONST_10  C16  C15  C12  C11     0.00   0.0  0
 VGZ  CONST_11  C9   C10  C11  C12     0.00   0.0  0
 VGZ  CONST_12  C9   C16  C15  C12     0.00   0.0  0
 VGZ  CONST_13  N1   C7   C6   C5    180.00   0.0  0
 VGZ  CONST_14  O1   C2   C3   C4    180.00   0.0  0
 VGZ  CONST_15  N1   C7   C2   C3    180.00   0.0  0
 VGZ  CONST_16  O1   C2   C7   C6    180.00   0.0  0
 VGZ  CONST_17  C11  C10  C9   C8    180.00   0.0  0
 VGZ  CONST_18  C15  C16  C9   C8    180.00   0.0  0
 VGZ  CONST_19  N2   C12  C11  C10   180.00   0.0  0
 VGZ  CONST_20  C16  C15  C12  N2    180.00   0.0  0
 VGZ  CONST_21  H3   C3   C4   C5    180.00   0.0  0
 VGZ  CONST_22  H7   C6   C5   C4    180.00   0.0  0
 VGZ  CONST_23  H1   C5   C4   C3    180.00   0.0  0
 VGZ  CONST_24  H2   C4   C3   C2    180.00   0.0  0
 VGZ  CONST_25  H7   C6   C7   C2    180.00   0.0  0
 VGZ  CONST_26  H2   C4   C5   C6    180.00   0.0  0
 VGZ  CONST_27  H16  C16  C9   C10   180.00   0.0  0
 VGZ  CONST_28  H15  C15  C12  C11   180.00   0.0  0
 VGZ  CONST_29  H8   C10  C11  C12   180.00   0.0  0
 VGZ  CONST_30  H16  C16  C15  C12   180.00   0.0  0
 VGZ  CONST_31  H3   C3   C2   C7    180.00   0.0  0
 VGZ  CONST_32  H1   C5   C6   C7    180.00   0.0  0
 VGZ  CONST_33  H9   C11  C10  C9    180.00   0.0  0
 VGZ  CONST_34  H15  C15  C16  C9    180.00   0.0  0
 VGZ  CONST_35  H9   C11  C12  C15   180.00   0.0  0
 VGZ  CONST_36  H8   C10  C9   C16   180.00   0.0  0
 VGZ  CONST_37  C9   C8   N1   C7    180.00   0.0  0
 VGZ  CONST_40  C13  N2   C12  C11     0.00   0.0  0
 VGZ  CONST_41  C15  C12  N2   C13   180.00   0.0  0
 VGZ  CONST_44  H14  N2   C12  C11   180.00   0.0  0
 VGZ  CONST_45  H14  N2   C12  C15     0.00   0.0  0
 VGZ  CONST_46  C14  C13  N2   C12   180.00   0.0  0
 VGZ  CONST_47  O3   C13  N2   C12     0.00   0.0  0
 VGZ  CONST_48  O2   C8   N1   C7      0.00   0.0  0
 VGZ  CONST_49  H13  N1   C8   C9      0.00   0.0  0
 VGZ  CONST_50  H14  N2   C13  C14     0.00   0.0  0
 VGZ  CONST_51  H13  N1   C8   O2    180.00   0.0  0
 VGZ  CONST_52  H14  N2   C13  O3    180.00   0.0  0
 VGZ  Var_01    C1   O1   C2   C3     -0.49  30.0  2
 VGZ  Var_02    C7   C2   O1   C1    179.03  30.0  2
 VGZ  Var_03    N1   C8   C9   C10   159.45  30.0  2
 VGZ  Var_04    O2   C8   C9   C10   -20.19  30.0  2
 VGZ  Var_05    C16  C9   C8   N1    -22.52  30.0  2
 VGZ  Var_06    C16  C9   C8   O2    157.84  30.0  2
 VGZ  Var_07    H4   C1   O1   C2   -179.72  30.0  3
 VGZ  Var_08    H5   C1   O1   C2    -60.90  30.0  3
 VGZ  Var_09    H6   C1   O1   C2     61.62  30.0  3
 VGZ  Var_10    H10  C14  C13  N2    169.10  30.0  3
 VGZ  Var_11    H11  C14  C13  N2    -71.36  30.0  3
 VGZ  Var_12    H12  C14  C13  N2     47.81  30.0  3
 VGZ  Var_13    H10  C14  C13  O3    -11.83  30.0  3
 VGZ  Var_14    H11  C14  C13  O3    107.71  30.0  3
 VGZ  Var_15    H12  C14  C13  O3   -133.12  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
 VGZ  plan-1  C5   0.020
 VGZ  plan-1  C4   0.020
 VGZ  plan-1  C3   0.020
 VGZ  plan-1  C2   0.020
 VGZ  plan-1  C6   0.020
 VGZ  plan-1  O1   0.020
 VGZ  plan-1  C7   0.020
 VGZ  plan-1  N1   0.020
 VGZ  plan-1  H1   0.020
 VGZ  plan-1  H2   0.020
 VGZ  plan-1  H3   0.020
 VGZ  plan-1  H7   0.020
 VGZ  plan-2  C8   0.020
 VGZ  plan-2  C10  0.020
 VGZ  plan-2  C11  0.020
 VGZ  plan-2  C12  0.020
 VGZ  plan-2  C9   0.020
 VGZ  plan-2  C15  0.020
 VGZ  plan-2  C16  0.020
 VGZ  plan-2  H8   0.020
 VGZ  plan-2  H9   0.020
 VGZ  plan-2  H15  0.020
 VGZ  plan-2  H16  0.020
 VGZ  plan-2  N2   0.020
 VGZ  plan-3  C8   0.020
 VGZ  plan-3  C7   0.020
 VGZ  plan-3  N1   0.020
 VGZ  plan-3  O2   0.020
 VGZ  plan-3  C9   0.020
 VGZ  plan-3  H13  0.020
 VGZ  plan-4  C12  0.020
 VGZ  plan-4  C13  0.020
 VGZ  plan-4  C14  0.020
 VGZ  plan-4  O3   0.020
 VGZ  plan-4  H14  0.020
 VGZ  plan-4  N2   0.020

