# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 18:12:06 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-(4-methoxyphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC(N)=O)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
 ZHZ  ZHZ  2-(4-methoxyphenyl)acetamide  ligand  23  12  .  2021-08-25  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZHZ
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
 ZHZ  O2    O  O     0  -0.485   0.2168  -2.6227  -1.7577
 ZHZ  CA    C  C     0   0.527   1.1609  -2.0584  -2.2887
 ZHZ  N2    N  NH2   0  -0.800   1.6398  -2.4036  -3.4926
 ZHZ  CB    C  CH2   0  -0.680   1.8650  -0.8772  -1.6385
 ZHZ  CG    C  CR6   0   0.126   1.8617  -0.9591  -0.1415
 ZHZ  CD2   C  CR16  0  -0.285   0.7676  -0.5237   0.6050
 ZHZ  CE2   C  CR16  0  -0.333   0.7545  -0.6175   1.9841
 ZHZ  CZ    C  CR6   0   0.367   1.8476  -1.1607   2.6631
 ZHZ  O1    O  O2    0  -0.472   1.7516  -1.2155   4.0068
 ZHZ  CF1   C  CH3   0  -0.435   2.8210  -1.7844   4.7345
 ZHZ  CE1   C  CR16  0  -0.371   2.9490  -1.5986   1.9334
 ZHZ  CD1   C  CR16  0  -0.282   2.9417  -1.4932   0.5464
 ZHZ  HN21  H  HNH2  0   0.408   2.4071  -1.9141  -3.9188
 ZHZ  HN22  H  HNH2  0   0.400   1.1911  -3.1245  -4.0342
 ZHZ  HB1   H  HCH2  0   0.294   1.3371   0.0226  -1.9703
 ZHZ  HB2   H  HCH2  0   0.274   2.8852  -0.7853  -2.0159
 ZHZ  HD2   H  HCR6  0   0.249  -0.0891  -0.0920   0.1021
 ZHZ  HE2   H  HCR6  0   0.259  -0.1025  -0.2677   2.5466
 ZHZ  HF11  H  HCH3  0   0.227   3.7491  -1.2204   4.6077
 ZHZ  HF12  H  HCH3  0   0.227   3.0005  -2.8250   4.4511
 ZHZ  HF13  H  HCH3  0   0.258   2.5345  -1.7519   5.7829
 ZHZ  HE1   H  HCR6  0   0.276   3.8192  -2.0192   2.4182
 ZHZ  HD1   H  HCR6  0   0.252   3.8091  -1.8404  -0.0029

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
 ZHZ  O2   CA    double    1.221  0.020  1.221
 ZHZ  CA   N2    single    1.341  0.020  1.341
 ZHZ  CA   CB    single    1.521  0.020  1.521
 ZHZ  N2   HN21  single    0.860  0.020  1.020
 ZHZ  N2   HN22  single    0.860  0.020  1.020
 ZHZ  CB   CG    single    1.499  0.020  1.499
 ZHZ  CB   HB1   single    0.970  0.020  1.090
 ZHZ  CB   HB2   single    0.970  0.020  1.090
 ZHZ  CG   CD2   aromatic  1.394  0.020  1.394
 ZHZ  CG   CD1   aromatic  1.387  0.020  1.387
 ZHZ  CD2  CE2   aromatic  1.382  0.020  1.382
 ZHZ  CD2  HD2   single    0.930  0.020  1.080
 ZHZ  CE2  CZ    aromatic  1.397  0.020  1.397
 ZHZ  CE2  HE2   single    0.930  0.020  1.080
 ZHZ  CZ   O1    single    1.348  0.020  1.348
 ZHZ  CZ   CE1   aromatic  1.392  0.020  1.392
 ZHZ  O1   CF1   single    1.413  0.020  1.413
 ZHZ  CF1  HF11  single    0.970  0.020  1.090
 ZHZ  CF1  HF12  single    0.970  0.020  1.090
 ZHZ  CF1  HF13  single    0.970  0.020  1.090
 ZHZ  CE1  CD1   aromatic  1.391  0.020  1.391
 ZHZ  CE1  HE1   single    0.930  0.020  1.080
 ZHZ  CD1  HD1   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
 ZHZ  CB    CA   N2    114.73  3.000
 ZHZ  CB    CA   O2    122.05  3.000
 ZHZ  N2    CA   O2    123.20  3.000
 ZHZ  HN22  N2   HN21  117.43  3.000
 ZHZ  HN22  N2   CA    120.53  3.000
 ZHZ  HN21  N2   CA    121.88  3.000
 ZHZ  HB2   CB   HB1   106.06  3.000
 ZHZ  HB2   CB   CG    110.60  3.000
 ZHZ  HB1   CB   CG    110.28  3.000
 ZHZ  HB2   CB   CA    110.49  3.000
 ZHZ  HB1   CB   CA    106.59  3.000
 ZHZ  CG    CB   CA    112.54  3.000
 ZHZ  CD1   CG   CD2   117.76  3.000
 ZHZ  CD1   CG   CB    120.95  3.000
 ZHZ  CD2   CG   CB    121.28  3.000
 ZHZ  HD2   CD2  CE2   118.87  3.000
 ZHZ  HD2   CD2  CG    119.77  3.000
 ZHZ  CE2   CD2  CG    121.36  3.000
 ZHZ  HE2   CE2  CZ    119.49  3.000
 ZHZ  HE2   CE2  CD2   120.24  3.000
 ZHZ  CZ    CE2  CD2   120.26  3.000
 ZHZ  CE1   CZ   O1    124.48  3.000
 ZHZ  CE1   CZ   CE2   119.13  3.000
 ZHZ  O1    CZ   CE2   116.39  3.000
 ZHZ  CF1   O1   CZ    118.41  3.000
 ZHZ  HF13  CF1  HF12  108.76  3.000
 ZHZ  HF13  CF1  HF11  108.66  3.000
 ZHZ  HF12  CF1  HF11  108.75  3.000
 ZHZ  HF13  CF1  O1    106.57  3.000
 ZHZ  HF12  CF1  O1    111.96  3.000
 ZHZ  HF11  CF1  O1    112.02  3.000
 ZHZ  HE1   CE1  CD1   118.74  3.000
 ZHZ  HE1   CE1  CZ    121.61  3.000
 ZHZ  CD1   CE1  CZ    119.65  3.000
 ZHZ  HD1   CD1  CE1   118.48  3.000
 ZHZ  HD1   CD1  CG    119.68  3.000
 ZHZ  CE1   CD1  CG    121.84  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
 ZHZ  CONST_01  CZ    CE2  CD2  CG     0.00   0.0  0
 ZHZ  CONST_02  CZ    CE1  CD1  CG     0.00   0.0  0
 ZHZ  CONST_03  CE1   CD1  CG   CD2    0.00   0.0  0
 ZHZ  CONST_04  CE1   CZ   CE2  CD2    0.00   0.0  0
 ZHZ  CONST_05  CD1   CG   CD2  CE2    0.00   0.0  0
 ZHZ  CONST_06  CD1   CE1  CZ   CE2    0.00   0.0  0
 ZHZ  CONST_07  CE2   CD2  CG   CB   180.00   0.0  0
 ZHZ  CONST_08  CE1   CD1  CG   CB   180.00   0.0  0
 ZHZ  CONST_09  O1    CZ   CE2  CD2  180.00   0.0  0
 ZHZ  CONST_10  CD1   CE1  CZ   O1   180.00   0.0  0
 ZHZ  CONST_11  HE2   CE2  CD2  CG   180.00   0.0  0
 ZHZ  CONST_12  HE1   CE1  CD1  CG   180.00   0.0  0
 ZHZ  CONST_13  HD1   CD1  CG   CD2  180.00   0.0  0
 ZHZ  CONST_14  HD2   CD2  CE2  CZ   180.00   0.0  0
 ZHZ  CONST_15  HN21  N2   CA   O2   180.00   0.0  0
 ZHZ  CONST_16  HN22  N2   CA   O2     0.00   0.0  0
 ZHZ  Var_01    CD2   CG   CB   CA   -83.38  30.0  2
 ZHZ  Var_02    CE1   CZ   O1   CF1   -1.66  30.0  2
 ZHZ  Var_03    CG    CB   CA   O2    31.91  30.0  3
 ZHZ  Var_04    HF11  CF1  O1   CZ    62.59  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
 ZHZ  plan-1  CB    0.020
 ZHZ  plan-1  CG    0.020
 ZHZ  plan-1  CD2   0.020
 ZHZ  plan-1  CE2   0.020
 ZHZ  plan-1  CZ    0.020
 ZHZ  plan-1  O1    0.020
 ZHZ  plan-1  CE1   0.020
 ZHZ  plan-1  CD1   0.020
 ZHZ  plan-1  HD2   0.020
 ZHZ  plan-1  HE2   0.020
 ZHZ  plan-1  HE1   0.020
 ZHZ  plan-1  HD1   0.020
 ZHZ  plan-2  O2    0.020
 ZHZ  plan-2  CA    0.020
 ZHZ  plan-2  N2    0.020
 ZHZ  plan-2  CB    0.020
 ZHZ  plan-2  HN21  0.020
 ZHZ  plan-2  HN22  0.020

