# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 14:31:00 2021
#   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  28  14  .  2021-08-25  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.713  3.7465  6.4379  22.4557
 ZGB  O1    O  O2    0  -0.467  6.0978  7.3302  23.5771
 ZGB  C2    C  CR6   0   0.023  4.8672  6.9892  21.6254
 ZGB  O2    O  O     0  -0.446  5.5692  7.1667  15.1428
 ZGB  C3    C  CR16  0  -0.338  4.7654  7.0727  20.2455
 ZGB  O3    O  OH1   0  -0.597  6.1522  5.0244  15.3432
 ZGB  C4    C  CR6   0   0.332  6.0517  7.4358  22.2323
 ZGB  C5    C  CH3   0  -0.434  7.2654  7.7530  24.2491
 ZGB  C6    C  CR16  0  -0.369  7.0821  7.9501  21.4542
 ZGB  C7    C  CR16  0  -0.317  6.9428  8.0183  20.0713
 ZGB  C8    C  CR6   0   0.118  5.7869  7.5827  19.4430
 ZGB  C9    C  CH2   0  -0.510  5.6439  7.6107  17.9459
 ZGB  C10   C  CH2   0  -0.573  6.0129  6.2639  17.3325
 ZGB  C11   C  C     0   0.551  5.8794  6.2293  15.8352
 ZGB  H1    H  HCH3  0   0.241  4.0551  5.5551  23.0187
 ZGB  H1A   H  HCH3  0   0.241  3.3803  7.1659  23.1818
 ZGB  H1B   H  HCH3  0   0.241  2.9069  6.1509  21.8239
 ZGB  H3    H  HCR6  0   0.239  3.8499  6.7263  19.7767
 ZGB  HO3   H  HOH1  0   0.478  6.0629  5.0328  14.3785
 ZGB  H5    H  HCH3  0   0.257  7.0942  7.5784  25.3086
 ZGB  H5A   H  HCH3  0   0.226  8.1460  7.1840  23.9383
 ZGB  H5B   H  HCH3  0   0.226  7.4639  8.8175  24.0969
 ZGB  H6    H  HCR6  0   0.274  7.9993  8.3072  21.9026
 ZGB  H7    H  HCR6  0   0.246  7.7578  8.4267  19.4851
 ZGB  H9    H  HCH2  0   0.249  4.6161  7.8653  17.6779
 ZGB  H9A   H  HCH2  0   0.250  6.2799  8.3923  17.5263
 ZGB  H10   H  HCH2  0   0.286  7.0434  5.9979  17.5880
 ZGB  H10A  H  HCH2  0   0.283  5.3932  5.4667  17.7537

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    1.350  0.020  1.350
 ZGB  O1   C5    single    1.412  0.020  1.412
 ZGB  C3   C2    aromatic  1.386  0.020  1.386
 ZGB  C2   C4    aromatic  1.404  0.020  1.404
 ZGB  O2   C11   double    1.206  0.020  1.206
 ZGB  C8   C3    aromatic  1.396  0.020  1.396
 ZGB  C3   H3    single    0.930  0.020  1.080
 ZGB  O3   C11   single    1.330  0.020  1.330
 ZGB  O3   HO3   single    0.850  0.020  0.980
 ZGB  C6   C4    aromatic  1.390  0.020  1.390
 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  1.392  0.020  1.392
 ZGB  C6   H6    single    0.930  0.020  1.080
 ZGB  C8   C7    aromatic  1.386  0.020  1.386
 ZGB  C7   H7    single    0.930  0.020  1.080
 ZGB  C9   C8    single    1.504  0.020  1.504
 ZGB  C10  C9    single    1.525  0.020  1.525
 ZGB  C9   H9    single    0.970  0.020  1.090
 ZGB  C9   H9A   single    0.970  0.020  1.090
 ZGB  C11  C10   single    1.504  0.020  1.504
 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  107.64  3.000
 ZGB  H1B   C1   H1   107.70  3.000
 ZGB  H1A   C1   H1   106.92  3.000
 ZGB  H1B   C1   C2   110.59  3.000
 ZGB  H1A   C1   C2   111.95  3.000
 ZGB  H1    C1   C2   111.81  3.000
 ZGB  C5    O1   C4   118.62  3.000
 ZGB  C4    C2   C3   118.24  3.000
 ZGB  C4    C2   C1   120.54  3.000
 ZGB  C3    C2   C1   121.22  3.000
 ZGB  H3    C3   C8   119.06  3.000
 ZGB  H3    C3   C2   118.21  3.000
 ZGB  C8    C3   C2   122.73  3.000
 ZGB  HO3   O3   C11  109.98  3.000
 ZGB  C6    C4   C2   120.08  3.000
 ZGB  C6    C4   O1   124.15  3.000
 ZGB  C2    C4   O1   115.77  3.000
 ZGB  H5B   C5   H5A  108.71  3.000
 ZGB  H5B   C5   H5   108.69  3.000
 ZGB  H5A   C5   H5   108.67  3.000
 ZGB  H5B   C5   O1   112.05  3.000
 ZGB  H5A   C5   O1   112.02  3.000
 ZGB  H5    C5   O1   106.58  3.000
 ZGB  H6    C6   C7   118.73  3.000
 ZGB  H6    C6   C4   121.25  3.000
 ZGB  C7    C6   C4   120.02  3.000
 ZGB  H7    C7   C8   120.03  3.000
 ZGB  H7    C7   C6   118.73  3.000
 ZGB  C8    C7   C6   121.24  3.000
 ZGB  C9    C8   C7   121.65  3.000
 ZGB  C9    C8   C3   120.63  3.000
 ZGB  C7    C8   C3   117.69  3.000
 ZGB  H9A   C9   H9   106.68  3.000
 ZGB  H9A   C9   C10  109.68  3.000
 ZGB  H9    C9   C10  109.56  3.000
 ZGB  H9A   C9   C8   109.91  3.000
 ZGB  H9    C9   C8   109.76  3.000
 ZGB  C10   C9   C8   111.15  3.000
 ZGB  H10A  C10  H10  105.45  3.000
 ZGB  H10A  C10  C11  108.44  3.000
 ZGB  H10   C10  C11  108.08  3.000
 ZGB  H10A  C10  C9   110.58  3.000
 ZGB  H10   C10  C9   110.40  3.000
 ZGB  C11   C10  C9   113.53  3.000
 ZGB  C10   C11  O3   111.79  3.000
 ZGB  C10   C11  O2   125.22  3.000
 ZGB  O3    C11  O2   122.99  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  CONST_16  HO3  O3   C11  O2     0.00   0.0  0
 ZGB  Var_01    C10  C9   C8   C3   -82.97  30.0  2
 ZGB  Var_02    C6   C4   O1   C5    -0.64  30.0  2
 ZGB  Var_03    H1   C1   C2   C3   119.45  30.0  2
 ZGB  Var_04    C11  C10  C9   C8   179.60  30.0  2
 ZGB  Var_05    H5   C5   O1   C4  -179.74  30.0  3
 ZGB  Var_06    C9   C10  C11  O2     3.01  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
 ZGB  plan-2  HO3  0.020

