# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 13:35:12 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 4-propylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1ccc(cc1)C(O)=O
#
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
 8ZU  8ZU  '4-propylbenzoic acid     '  ligand  23  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8ZU
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
 8ZU  C1   C  C      0   0.392  -3.0305  -0.0007   0.1944
 8ZU  C2   C  CR6    0  -0.117  -1.5257   0.0173  -0.0341
 8ZU  C3   C  CR16   0  -0.273  -0.8439   1.2175  -0.2133
 8ZU  C4   C  CR16   0  -0.310   0.5283   1.2366  -0.4225
 8ZU  C5   C  CR6    0   0.129   1.2648   0.0555  -0.4606
 8ZU  C6   C  CR16   0  -0.298   0.5807  -1.1468  -0.2845
 8ZU  C7   C  CR16   0  -0.276  -0.7898  -1.1654  -0.0742
 8ZU  C8   C  CH2    0  -0.495   2.7565   0.0720  -0.6405
 8ZU  C9   C  CH2    0  -0.417   3.5046  -0.1208   0.6805
 8ZU  C10  C  CH3    0  -0.665   5.0156  -0.0951   0.5018
 8ZU  O1   O  O      0  -0.596  -3.6059   1.1049   0.2152
 8ZU  O2   O  OC    -1  -0.597  -3.5619  -1.1189   0.3407
 8ZU  H1   H  HCR6   0   0.238  -1.3958   2.1483  -0.1908
 8ZU  H2   H  HCR6   0   0.237   1.0354   2.1847  -0.5646
 8ZU  H3   H  HCR6   0   0.237   1.1306  -2.0815  -0.3162
 8ZU  H4   H  HCR6   0   0.238  -1.2983  -2.1114   0.0596
 8ZU  H5   H  HCH2   0   0.233   3.0560  -0.7169  -1.3370
 8ZU  H6   H  HCH2   0   0.233   3.0640   1.0191  -1.0926
 8ZU  H7   H  HCH2   0   0.221   3.2013   0.6599   1.3837
 8ZU  H8   H  HCH2   0   0.221   3.2020  -1.0712   1.1288
 8ZU  H9   H  HCH3   0   0.218   5.3454  -0.8782  -0.1831
 8ZU  H10  H  HCH3   0   0.219   5.3487   0.8607   0.0938
 8ZU  H11  H  HCH3   0   0.229   5.5307  -0.2479   1.4508

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
 8ZU  C8   C5   single    1.503  0.020  1.503
 8ZU  C8   C9   single    1.530  0.020  1.530
 8ZU  C6   C5   aromatic  1.394  0.020  1.394
 8ZU  C6   C7   aromatic  1.387  0.020  1.387
 8ZU  C10  C9   single    1.522  0.020  1.522
 8ZU  C5   C4   aromatic  1.392  0.020  1.392
 8ZU  C7   C2   aromatic  1.394  0.020  1.394
 8ZU  C4   C3   aromatic  1.388  0.020  1.388
 8ZU  C2   C3   aromatic  1.392  0.020  1.392
 8ZU  C2   C1   single    1.522  0.020  1.522
 8ZU  O1   C1   deloc     1.247  0.020  1.247
 8ZU  C1   O2   deloc     1.247  0.020  1.247
 8ZU  C3   H1   single    0.930  0.020  1.080
 8ZU  C4   H2   single    0.930  0.020  1.080
 8ZU  C6   H3   single    0.930  0.020  1.080
 8ZU  C7   H4   single    0.930  0.020  1.080
 8ZU  C8   H5   single    0.970  0.020  1.090
 8ZU  C8   H6   single    0.970  0.020  1.090
 8ZU  C9   H7   single    0.970  0.020  1.090
 8ZU  C9   H8   single    0.970  0.020  1.090
 8ZU  C10  H9   single    0.970  0.020  1.090
 8ZU  C10  H10  single    0.970  0.020  1.090
 8ZU  C10  H11  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
 8ZU  O2   C1   O1   126.64  3.000
 8ZU  O2   C1   C2   116.72  3.000
 8ZU  O1   C1   C2   116.64  3.000
 8ZU  C7   C2   C3   118.00  3.000
 8ZU  C3   C2   C1   120.91  3.000
 8ZU  C7   C2   C1   121.09  3.000
 8ZU  H1   C3   C4   119.69  3.000
 8ZU  H1   C3   C2   119.28  3.000
 8ZU  C4   C3   C2   121.03  3.000
 8ZU  H2   C4   C5   119.38  3.000
 8ZU  H2   C4   C3   119.60  3.000
 8ZU  C5   C4   C3   121.02  3.000
 8ZU  C8   C5   C6   120.77  3.000
 8ZU  C6   C5   C4   117.93  3.000
 8ZU  C8   C5   C4   121.27  3.000
 8ZU  H3   C6   C7   119.60  3.000
 8ZU  H3   C6   C5   119.37  3.000
 8ZU  C7   C6   C5   121.04  3.000
 8ZU  H4   C7   C6   119.66  3.000
 8ZU  H4   C7   C2   119.35  3.000
 8ZU  C6   C7   C2   120.99  3.000
 8ZU  H6   C8   H5   106.51  3.000
 8ZU  H6   C8   C9   109.18  3.000
 8ZU  H5   C8   C9   108.96  3.000
 8ZU  H6   C8   C5   109.76  3.000
 8ZU  H5   C8   C5   109.88  3.000
 8ZU  C9   C8   C5   112.37  3.000
 8ZU  H8   C9   H7   106.26  3.000
 8ZU  H8   C9   C10  109.73  3.000
 8ZU  H7   C9   C10  109.81  3.000
 8ZU  H8   C9   C8   109.15  3.000
 8ZU  H7   C9   C8   109.24  3.000
 8ZU  C10  C9   C8   112.46  3.000
 8ZU  H11  C10  H10  107.69  3.000
 8ZU  H11  C10  H9   107.63  3.000
 8ZU  H10  C10  H9   107.55  3.000
 8ZU  H11  C10  C9   111.38  3.000
 8ZU  H10  C10  C9   111.21  3.000
 8ZU  H9   C10  C9   111.20  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
 8ZU  CONST_01  C5   C6   C7  C2     0.00   0.0  0
 8ZU  CONST_02  C5   C4   C3  C2     0.00   0.0  0
 8ZU  CONST_03  C6   C5   C4  C3     0.00   0.0  0
 8ZU  CONST_04  C6   C7   C2  C3     0.00   0.0  0
 8ZU  CONST_05  C7   C6   C5  C4     0.00   0.0  0
 8ZU  CONST_06  C7   C2   C3  C4     0.00   0.0  0
 8ZU  CONST_07  C6   C7   C2  C1   180.00   0.0  0
 8ZU  CONST_08  C4   C3   C2  C1   180.00   0.0  0
 8ZU  CONST_09  C8   C5   C4  C3   180.00   0.0  0
 8ZU  CONST_10  C8   C5   C6  C7   180.00   0.0  0
 8ZU  CONST_11  H3   C6   C7  C2   180.00   0.0  0
 8ZU  CONST_12  H2   C4   C3  C2   180.00   0.0  0
 8ZU  CONST_13  H4   C7   C2  C3   180.00   0.0  0
 8ZU  CONST_14  H1   C3   C4  C5   180.00   0.0  0
 8ZU  Var_01    O1   C1   C2  C3    -0.20  30.0  2
 8ZU  Var_02    C9   C8   C5  C4   100.52  30.0  2
 8ZU  Var_03    C10  C9   C8  C5  -179.62  30.0  3
 8ZU  Var_04    H9   C10  C9  C8   -59.16  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
 8ZU  plan-1  C1  0.020
 8ZU  plan-1  C2  0.020
 8ZU  plan-1  C3  0.020
 8ZU  plan-1  C4  0.020
 8ZU  plan-1  C5  0.020
 8ZU  plan-1  C6  0.020
 8ZU  plan-1  C7  0.020
 8ZU  plan-1  C8  0.020
 8ZU  plan-1  H1  0.020
 8ZU  plan-1  H2  0.020
 8ZU  plan-1  H3  0.020
 8ZU  plan-1  H4  0.020
 8ZU  plan-2  C1  0.020
 8ZU  plan-2  C2  0.020
 8ZU  plan-2  O1  0.020
 8ZU  plan-2  O2  0.020

