# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 15:47:31 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 3-(4-methoxyphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCC(O)=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
 ZGC  ZGC  '3-(4-methoxyphenyl)propanoic acid'  ligand  24  13  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZGC
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
 ZGC  C1   C  CH3    0  -0.434  -4.8504   0.8669   0.3065
 ZGC  O1   O  O2     0  -0.475  -4.0414  -0.2821   0.4448
 ZGC  C2   C  CR6    0   0.358  -2.7348  -0.1880   0.1165
 ZGC  O2   O  OC    -1  -0.631   4.5191   0.2875   1.2878
 ZGC  C3   C  CR16   0  -0.368  -2.1162   0.9746  -0.3328
 ZGC  O3   O  O      0  -0.608   4.2802  -0.0690  -0.8978
 ZGC  C4   C  CR16   0  -0.304  -0.7588   0.9585  -0.6409
 ZGC  C5   C  CR16   0  -0.328  -1.9774  -1.3540   0.2431
 ZGC  C6   C  CR16   0  -0.293  -0.6299  -1.3456  -0.0685
 ZGC  C7   C  CR6    0   0.112   0.0126  -0.1897  -0.5163
 ZGC  C8   C  CH2    0  -0.495   1.4886  -0.1818  -0.8027
 ZGC  C9   C  CH2    0  -0.574   2.3141   0.0631   0.4572
 ZGC  C10  C  C      0   0.412   3.8403   0.0949   0.2571
 ZGC  H1   H  HCH3   0   0.257  -5.8512   0.5825   0.6228
 ZGC  H1A  H  HCH3   0   0.225  -4.5051   1.6909   0.9369
 ZGC  H1B  H  HCH3   0   0.225  -4.8947   1.2147  -0.7292
 ZGC  H3   H  HCR6   0   0.273  -2.6689   1.8972  -0.4537
 ZGC  H4   H  HCR6   0   0.245  -0.2986   1.8745  -0.9935
 ZGC  H5   H  HCR6   0   0.256  -2.4536  -2.2654   0.5837
 ZGC  H6   H  HCR6   0   0.243  -0.0631  -2.2641   0.0362
 ZGC  H8   H  HCH2   0   0.225   1.7821  -1.1339  -1.2512
 ZGC  H8A  H  HCH2   0   0.225   1.7135   0.5894  -1.5426
 ZGC  H9   H  HCH2   0   0.226   2.0066   1.0098   0.9150
 ZGC  H9A  H  HCH2   0   0.226   2.0807  -0.7032   1.2052

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
 ZGC  O1   C1   single    1.412  0.020  1.412
 ZGC  C1   H1   single    0.970  0.020  1.090
 ZGC  C1   H1A  single    0.970  0.020  1.090
 ZGC  C1   H1B  single    0.970  0.020  1.090
 ZGC  C2   O1   single    1.351  0.020  1.351
 ZGC  C3   C2   aromatic  1.392  0.020  1.392
 ZGC  C2   C5   aromatic  1.396  0.020  1.396
 ZGC  O2   C10  deloc     1.249  0.020  1.249
 ZGC  C4   C3   aromatic  1.392  0.020  1.392
 ZGC  C3   H3   single    0.930  0.020  1.080
 ZGC  O3   C10  deloc     1.247  0.020  1.247
 ZGC  C4   C7   aromatic  1.389  0.020  1.389
 ZGC  C4   H4   single    0.930  0.020  1.080
 ZGC  C6   C5   aromatic  1.383  0.020  1.383
 ZGC  C5   H5   single    0.930  0.020  1.080
 ZGC  C7   C6   aromatic  1.396  0.020  1.396
 ZGC  C6   H6   single    0.930  0.020  1.080
 ZGC  C8   C7   single    1.504  0.020  1.504
 ZGC  C9   C8   single    1.526  0.020  1.526
 ZGC  C8   H8   single    0.970  0.020  1.090
 ZGC  C8   H8A  single    0.970  0.020  1.090
 ZGC  C10  C9   single    1.540  0.020  1.540
 ZGC  C9   H9   single    0.970  0.020  1.090
 ZGC  C9   H9A  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
 ZGC  H1B  C1   H1A  108.62  3.000
 ZGC  H1B  C1   H1   108.75  3.000
 ZGC  H1A  C1   H1   108.66  3.000
 ZGC  H1B  C1   O1   112.01  3.000
 ZGC  H1A  C1   O1   112.08  3.000
 ZGC  H1   C1   O1   106.62  3.000
 ZGC  C2   O1   C1   118.28  3.000
 ZGC  C5   C2   C3   119.07  3.000
 ZGC  C5   C2   O1   116.41  3.000
 ZGC  C3   C2   O1   124.52  3.000
 ZGC  H3   C3   C4   118.89  3.000
 ZGC  H3   C3   C2   121.42  3.000
 ZGC  C4   C3   C2   119.69  3.000
 ZGC  H4   C4   C7   119.47  3.000
 ZGC  H4   C4   C3   118.43  3.000
 ZGC  C7   C4   C3   122.10  3.000
 ZGC  H5   C5   C6   120.29  3.000
 ZGC  H5   C5   C2   119.51  3.000
 ZGC  C6   C5   C2   120.20  3.000
 ZGC  H6   C6   C7   119.45  3.000
 ZGC  H6   C6   C5   118.84  3.000
 ZGC  C7   C6   C5   121.71  3.000
 ZGC  C8   C7   C6   121.14  3.000
 ZGC  C8   C7   C4   121.59  3.000
 ZGC  C6   C7   C4   117.23  3.000
 ZGC  H8A  C8   H8   106.37  3.000
 ZGC  H8A  C8   C9   109.54  3.000
 ZGC  H8   C8   C9   109.48  3.000
 ZGC  H8A  C8   C7   109.57  3.000
 ZGC  H8   C8   C7   109.72  3.000
 ZGC  C9   C8   C7   112.00  3.000
 ZGC  H9A  C9   H9   105.02  3.000
 ZGC  H9A  C9   C10  108.32  3.000
 ZGC  H9   C9   C10  108.35  3.000
 ZGC  H9A  C9   C8   109.63  3.000
 ZGC  H9   C9   C8   109.38  3.000
 ZGC  C10  C9   C8   115.61  3.000
 ZGC  C9   C10  O3   117.87  3.000
 ZGC  C9   C10  O2   115.76  3.000
 ZGC  O3   C10  O2   126.36  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
 ZGC  CONST_01  C7   C4  C3   C2     0.00   0.0  0
 ZGC  CONST_02  C7   C6  C5   C2     0.00   0.0  0
 ZGC  CONST_03  C6   C5  C2   C3     0.00   0.0  0
 ZGC  CONST_04  C6   C7  C4   C3     0.00   0.0  0
 ZGC  CONST_05  C5   C2  C3   C4     0.00   0.0  0
 ZGC  CONST_06  C5   C6  C7   C4     0.00   0.0  0
 ZGC  CONST_07  C4   C3  C2   O1   180.00   0.0  0
 ZGC  CONST_08  C6   C5  C2   O1   180.00   0.0  0
 ZGC  CONST_09  C8   C7  C4   C3   180.00   0.0  0
 ZGC  CONST_10  C8   C7  C6   C5   180.00   0.0  0
 ZGC  CONST_11  H4   C4  C3   C2   180.00   0.0  0
 ZGC  CONST_12  H6   C6  C5   C2   180.00   0.0  0
 ZGC  CONST_13  H5   C5  C2   C3   180.00   0.0  0
 ZGC  CONST_14  H3   C3  C2   C5   180.00   0.0  0
 ZGC  Var_01    C3   C2  O1   C1     1.06  30.0  1
 ZGC  Var_02    C9   C8  C7   C4    93.31  30.0  3
 ZGC  Var_03    C10  C9  C8   C7  -179.70  30.0  2
 ZGC  Var_04    H1   C1  O1   C2  -179.76  30.0  3
 ZGC  Var_05    C8   C9  C10  O2  -179.60  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
 ZGC  plan-1  O1   0.020
 ZGC  plan-1  C2   0.020
 ZGC  plan-1  C3   0.020
 ZGC  plan-1  C4   0.020
 ZGC  plan-1  C5   0.020
 ZGC  plan-1  C6   0.020
 ZGC  plan-1  C7   0.020
 ZGC  plan-1  C8   0.020
 ZGC  plan-1  H3   0.020
 ZGC  plan-1  H4   0.020
 ZGC  plan-1  H5   0.020
 ZGC  plan-1  H6   0.020
 ZGC  plan-2  O2   0.020
 ZGC  plan-2  O3   0.020
 ZGC  plan-2  C9   0.020
 ZGC  plan-2  C10  0.020

