# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 16:24:23 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-(4-methoxy-3-methylphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCC(O)=O)cc1C
#
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
 ZGB  ZGB  '3-(4-methoxy-3-methylphenyl)propanoic acid'  ligand  27  14  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZGB
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
 ZGB  C1    C  CH3    0  -0.714   2.6629   2.3667  -0.1137
 ZGB  O1    O  O2     0  -0.469   3.8537  -0.1087  -0.3426
 ZGB  C2    C  CR6    0   0.023   1.8938   1.0912   0.0675
 ZGB  O2    O  O      0  -0.608  -4.4760   0.2249   0.8480
 ZGB  C3    C  CR16   0  -0.352   0.5379   1.1045   0.3633
 ZGB  O3    O  OC    -1  -0.631  -4.7217  -0.3295  -1.2949
 ZGB  C4    C  CR6    0   0.325   2.5333  -0.1507  -0.0573
 ZGB  C5    C  CH3    0  -0.433   4.5478  -1.3271  -0.5036
 ZGB  C6    C  CR16   0  -0.368   1.8108  -1.3262   0.1165
 ZGB  C7    C  CR16   0  -0.316   0.4533  -1.2712   0.4148
 ZGB  C8    C  CR6    0   0.129  -0.2103  -0.0592   0.5432
 ZGB  C9    C  CH2    0  -0.496  -1.6883   0.0011   0.8155
 ZGB  C10   C  CH2    0  -0.574  -2.5129  -0.1758  -0.4565
 ZGB  C11   C  C      0   0.412  -4.0392  -0.0878  -0.2770
 ZGB  H1    H  HCH3   0   0.240   3.1263   2.4235  -1.1002
 ZGB  H1A   H  HCH3   0   0.240   2.0072   3.2299  -0.0048
 ZGB  H1B   H  HCH3   0   0.240   3.4657   2.4653   0.6193
 ZGB  H3    H  HCR6   0   0.234   0.0437   2.0657   0.4656
 ZGB  H5    H  HCH3   0   0.224   4.5298  -1.9335   0.4063
 ZGB  H5A   H  HCH3   0   0.224   4.1456  -1.9218  -1.3284
 ZGB  H5B   H  HCH3   0   0.256   5.5797  -1.0694  -0.7305
 ZGB  H6    H  HCR6   0   0.271   2.2866  -2.2939   0.0274
 ZGB  H7    H  HCR6   0   0.242  -0.0894  -2.1999   0.5505
 ZGB  H9    H  HCH2   0   0.224  -1.9615  -0.7720   1.5380
 ZGB  H9A   H  HCH2   0   0.224  -1.9378   0.9573   1.2792
 ZGB  H10   H  HCH2   0   0.228  -2.2123   0.5789  -1.1928
 ZGB  H10A  H  HCH2   0   0.223  -2.2693  -1.1372  -0.9205

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
 ZGB  C2   C1    single    1.500  0.020  1.500
 ZGB  C1   H1    single    0.970  0.020  1.090
 ZGB  C1   H1A   single    0.970  0.020  1.090
 ZGB  C1   H1B   single    0.970  0.020  1.090
 ZGB  C4   O1    single    1.352  0.020  1.352
 ZGB  O1   C5    single    1.411  0.020  1.411
 ZGB  C3   C2    aromatic  1.388  0.020  1.388
 ZGB  C2   C4    aromatic  1.402  0.020  1.402
 ZGB  O2   C11   deloc     1.247  0.020  1.247
 ZGB  C8   C3    aromatic  1.395  0.020  1.395
 ZGB  C3   H3    single    0.930  0.020  1.080
 ZGB  O3   C11   deloc     1.249  0.020  1.249
 ZGB  C6   C4    aromatic  1.391  0.020  1.391
 ZGB  C5   H5    single    0.970  0.020  1.090
 ZGB  C5   H5A   single    0.970  0.020  1.090
 ZGB  C5   H5B   single    0.970  0.020  1.090
 ZGB  C7   C6    aromatic  1.391  0.020  1.391
 ZGB  C6   H6    single    0.930  0.020  1.080
 ZGB  C8   C7    aromatic  1.388  0.020  1.388
 ZGB  C7   H7    single    0.930  0.020  1.080
 ZGB  C9   C8    single    1.504  0.020  1.504
 ZGB  C10  C9    single    1.526  0.020  1.526
 ZGB  C9   H9    single    0.970  0.020  1.090
 ZGB  C9   H9A   single    0.970  0.020  1.090
 ZGB  C11  C10   single    1.539  0.020  1.539
 ZGB  C10  H10   single    0.970  0.020  1.090
 ZGB  C10  H10A  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
 ZGB  H1B   C1   H1A  107.69  3.000
 ZGB  H1B   C1   H1   106.85  3.000
 ZGB  H1A   C1   H1   107.74  3.000
 ZGB  H1B   C1   C2   111.88  3.000
 ZGB  H1A   C1   C2   110.67  3.000
 ZGB  H1    C1   C2   111.79  3.000
 ZGB  C5    O1   C4   118.54  3.000
 ZGB  C4    C2   C3   118.22  3.000
 ZGB  C4    C2   C1   120.56  3.000
 ZGB  C3    C2   C1   121.22  3.000
 ZGB  H3    C3   C8   118.83  3.000
 ZGB  H3    C3   C2   118.25  3.000
 ZGB  C8    C3   C2   122.92  3.000
 ZGB  C6    C4   C2   120.04  3.000
 ZGB  C6    C4   O1   124.07  3.000
 ZGB  C2    C4   O1   115.89  3.000
 ZGB  H5B   C5   H5A  108.69  3.000
 ZGB  H5B   C5   H5   108.70  3.000
 ZGB  H5A   C5   H5   108.66  3.000
 ZGB  H5B   C5   O1   106.61  3.000
 ZGB  H5A   C5   O1   112.00  3.000
 ZGB  H5    C5   O1   112.07  3.000
 ZGB  H6    C6   C7   118.82  3.000
 ZGB  H6    C6   C4   121.15  3.000
 ZGB  C7    C6   C4   120.03  3.000
 ZGB  H7    C7   C8   119.81  3.000
 ZGB  H7    C7   C6   118.79  3.000
 ZGB  C8    C7   C6   121.40  3.000
 ZGB  C9    C8   C7   121.44  3.000
 ZGB  C9    C8   C3   121.13  3.000
 ZGB  C7    C8   C3   117.40  3.000
 ZGB  H9A   C9   H9   106.36  3.000
 ZGB  H9A   C9   C10  109.39  3.000
 ZGB  H9    C9   C10  109.52  3.000
 ZGB  H9A   C9   C8   109.67  3.000
 ZGB  H9    C9   C8   109.69  3.000
 ZGB  C10   C9   C8   112.05  3.000
 ZGB  H10A  C10  H10  105.00  3.000
 ZGB  H10A  C10  C11  108.67  3.000
 ZGB  H10   C10  C11  108.10  3.000
 ZGB  H10A  C10  C9   109.56  3.000
 ZGB  H10   C10  C9   109.39  3.000
 ZGB  C11   C10  C9   115.59  3.000
 ZGB  C10   C11  O3   115.83  3.000
 ZGB  C10   C11  O2   117.84  3.000
 ZGB  O3    C11  O2   126.33  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
 ZGB  CONST_01  C7   C8   C3   C2     0.00   0.0  0
 ZGB  CONST_02  C7   C6   C4   C2     0.00   0.0  0
 ZGB  CONST_03  C6   C4   C2   C3     0.00   0.0  0
 ZGB  CONST_04  C6   C7   C8   C3     0.00   0.0  0
 ZGB  CONST_05  C8   C3   C2   C4     0.00   0.0  0
 ZGB  CONST_06  C8   C7   C6   C4     0.00   0.0  0
 ZGB  CONST_07  C8   C3   C2   C1   180.00   0.0  0
 ZGB  CONST_08  C6   C4   C2   C1   180.00   0.0  0
 ZGB  CONST_09  C3   C2   C4   O1   180.00   0.0  0
 ZGB  CONST_10  C7   C6   C4   O1   180.00   0.0  0
 ZGB  CONST_11  C9   C8   C3   C2   180.00   0.0  0
 ZGB  CONST_12  C9   C8   C7   C6   180.00   0.0  0
 ZGB  CONST_13  H6   C6   C4   C2   180.00   0.0  0
 ZGB  CONST_14  H7   C7   C8   C3   180.00   0.0  0
 ZGB  CONST_15  H3   C3   C2   C4   180.00   0.0  0
 ZGB  Var_01    C10  C9   C8   C3    96.14  30.0  2
 ZGB  Var_02    C6   C4   O1   C5     1.36  30.0  2
 ZGB  Var_03    H1   C1   C2   C3  -121.48  30.0  2
 ZGB  Var_04    C11  C10  C9   C8  -178.33  30.0  1
 ZGB  Var_05    H5   C5   O1   C4   -61.51  30.0  3
 ZGB  Var_06    C9   C10  C11  O2     5.73  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
 ZGB  plan-1  C1   0.020
 ZGB  plan-1  O1   0.020
 ZGB  plan-1  C2   0.020
 ZGB  plan-1  C3   0.020
 ZGB  plan-1  C4   0.020
 ZGB  plan-1  C6   0.020
 ZGB  plan-1  C7   0.020
 ZGB  plan-1  C8   0.020
 ZGB  plan-1  C9   0.020
 ZGB  plan-1  H3   0.020
 ZGB  plan-1  H6   0.020
 ZGB  plan-1  H7   0.020
 ZGB  plan-2  O2   0.020
 ZGB  plan-2  O3   0.020
 ZGB  plan-2  C10  0.020
 ZGB  plan-2  C11  0.020

