# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:31:09 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: hexylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCc1ccccc1
#
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
 3GZ  3GZ  'hexylbenzene             '  ligand  30  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3GZ
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
 3GZ  CAA  C  CH3   0  -0.663  -5.7060  -0.0052  -0.8555
 3GZ  CAG  C  CH2   0  -0.419  -4.6046  -0.0028   0.1952
 3GZ  CAH  C  CH2   0  -0.407  -3.2065   0.0043  -0.4112
 3GZ  CAI  C  CH2   0  -0.416  -2.0992   0.0071   0.6345
 3GZ  CAJ  C  CH2   0  -0.409  -0.7012   0.0181   0.0296
 3GZ  CAK  C  CH2   0  -0.506   0.3988   0.0221   1.0925
 3GZ  CAL  C  CR6   0   0.139   1.7759   0.0205   0.4909
 3GZ  CAE  C  CR16  0  -0.314   2.4232  -1.1767   0.1903
 3GZ  CAC  C  CR16  0  -0.240   3.6772  -1.1817  -0.4062
 3GZ  CAB  C  CR16  0  -0.275   4.3077   0.0169  -0.7151
 3GZ  CAD  C  CR16  0  -0.240   3.6742   1.2172  -0.4197
 3GZ  CAF  C  CR16  0  -0.314   2.4201   1.2158   0.1769
 3GZ  H1   H  HCH3  0   0.226  -6.6967  -0.0094  -0.3997
 3GZ  H2   H  HCH3  0   0.216  -5.6407   0.8764  -1.4958
 3GZ  H3   H  HCH3  0   0.216  -5.6343  -0.8843  -1.4985
 3GZ  H4   H  HCH2  0   0.210  -4.7190   0.8695   0.8466
 3GZ  H5   H  HCH2  0   0.210  -4.7125  -0.8781   0.8435
 3GZ  H6   H  HCH2  0   0.207  -3.0896  -0.8685  -1.0634
 3GZ  H7   H  HCH2  0   0.207  -3.0975   0.8805  -1.0603
 3GZ  H8   H  HCH2  0   0.210  -2.2174   0.8789   1.2876
 3GZ  H9   H  HCH2  0   0.210  -2.2069  -0.8707   1.2814
 3GZ  H10  H  HCH2  0   0.219  -0.5746  -0.8546  -0.6199
 3GZ  H11  H  HCH2  0   0.219  -0.5857   0.8962  -0.6146
 3GZ  H12  H  HCH2  0   0.236   0.2755   0.9007   1.7321
 3GZ  H13  H  HCH2  0   0.236   0.2760  -0.8512   1.7392
 3GZ  H14  H  HCR6  0   0.244   1.9422  -2.1182   0.4300
 3GZ  H15  H  HCR6  0   0.252   4.1638  -2.1235  -0.6264
 3GZ  H16  H  HCR6  0   0.252   5.2860   0.0156  -1.1785
 3GZ  H17  H  HCR6  0   0.252   4.1584   2.1578  -0.6502
 3GZ  H18  H  HCR6  0   0.244   1.9363   2.1586   0.4055

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
 3GZ  CAJ  CAK  single    1.530  0.020  1.530
 3GZ  CAJ  CAI  single    1.523  0.020  1.523
 3GZ  CAK  CAL  single    1.503  0.020  1.503
 3GZ  CAI  CAH  single    1.523  0.020  1.523
 3GZ  CAH  CAG  single    1.524  0.020  1.524
 3GZ  CAE  CAL  aromatic  1.394  0.020  1.394
 3GZ  CAE  CAC  aromatic  1.389  0.020  1.389
 3GZ  CAL  CAF  aromatic  1.394  0.020  1.394
 3GZ  CAG  CAA  single    1.522  0.020  1.522
 3GZ  CAC  CAB  aromatic  1.389  0.020  1.389
 3GZ  CAF  CAD  aromatic  1.389  0.020  1.389
 3GZ  CAB  CAD  aromatic  1.389  0.020  1.389
 3GZ  CAA  H1   single    0.970  0.020  1.090
 3GZ  CAA  H2   single    0.970  0.020  1.090
 3GZ  CAA  H3   single    0.970  0.020  1.090
 3GZ  CAG  H4   single    0.970  0.020  1.090
 3GZ  CAG  H5   single    0.970  0.020  1.090
 3GZ  CAH  H6   single    0.970  0.020  1.090
 3GZ  CAH  H7   single    0.970  0.020  1.090
 3GZ  CAI  H8   single    0.970  0.020  1.090
 3GZ  CAI  H9   single    0.970  0.020  1.090
 3GZ  CAJ  H10  single    0.970  0.020  1.090
 3GZ  CAJ  H11  single    0.970  0.020  1.090
 3GZ  CAK  H12  single    0.970  0.020  1.090
 3GZ  CAK  H13  single    0.970  0.020  1.090
 3GZ  CAE  H14  single    0.930  0.020  1.080
 3GZ  CAC  H15  single    0.930  0.020  1.080
 3GZ  CAB  H16  single    0.930  0.020  1.080
 3GZ  CAD  H17  single    0.930  0.020  1.080
 3GZ  CAF  H18  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
 3GZ  H3   CAA  H2   107.52  3.000
 3GZ  H3   CAA  H1   107.62  3.000
 3GZ  H2   CAA  H1   107.61  3.000
 3GZ  H3   CAA  CAG  111.13  3.000
 3GZ  H2   CAA  CAG  111.12  3.000
 3GZ  H1   CAA  CAG  111.64  3.000
 3GZ  H5   CAG  H4   105.93  3.000
 3GZ  H5   CAG  CAH  109.25  3.000
 3GZ  H4   CAG  CAH  109.20  3.000
 3GZ  H5   CAG  CAA  109.65  3.000
 3GZ  H4   CAG  CAA  109.66  3.000
 3GZ  CAH  CAG  CAA  112.90  3.000
 3GZ  H7   CAH  H6   105.88  3.000
 3GZ  H7   CAH  CAI  109.45  3.000
 3GZ  H6   CAH  CAI  109.42  3.000
 3GZ  H7   CAH  CAG  109.31  3.000
 3GZ  H6   CAH  CAG  109.33  3.000
 3GZ  CAI  CAH  CAG  113.19  3.000
 3GZ  H9   CAI  H8   105.95  3.000
 3GZ  H9   CAI  CAJ  109.30  3.000
 3GZ  H8   CAI  CAJ  109.27  3.000
 3GZ  H9   CAI  CAH  109.41  3.000
 3GZ  H8   CAI  CAH  109.41  3.000
 3GZ  CAJ  CAI  CAH  113.24  3.000
 3GZ  H11  CAJ  H10  106.14  3.000
 3GZ  H11  CAJ  CAK  109.32  3.000
 3GZ  H10  CAJ  CAK  109.33  3.000
 3GZ  H11  CAJ  CAI  109.64  3.000
 3GZ  H10  CAJ  CAI  109.62  3.000
 3GZ  CAK  CAJ  CAI  112.59  3.000
 3GZ  H13  CAK  H12  106.44  3.000
 3GZ  H13  CAK  CAL  109.80  3.000
 3GZ  H12  CAK  CAL  109.77  3.000
 3GZ  H13  CAK  CAJ  109.15  3.000
 3GZ  H12  CAK  CAJ  109.11  3.000
 3GZ  CAL  CAK  CAJ  112.38  3.000
 3GZ  CAF  CAL  CAE  118.26  3.000
 3GZ  CAF  CAL  CAK  120.85  3.000
 3GZ  CAE  CAL  CAK  120.85  3.000
 3GZ  H14  CAE  CAC  119.51  3.000
 3GZ  H14  CAE  CAL  119.49  3.000
 3GZ  CAC  CAE  CAL  121.00  3.000
 3GZ  H15  CAC  CAB  120.09  3.000
 3GZ  H15  CAC  CAE  119.76  3.000
 3GZ  CAB  CAC  CAE  120.15  3.000
 3GZ  H16  CAB  CAD  120.29  3.000
 3GZ  H16  CAB  CAC  120.28  3.000
 3GZ  CAD  CAB  CAC  119.43  3.000
 3GZ  H17  CAD  CAF  119.75  3.000
 3GZ  H17  CAD  CAB  120.09  3.000
 3GZ  CAF  CAD  CAB  120.16  3.000
 3GZ  H18  CAF  CAD  119.52  3.000
 3GZ  H18  CAF  CAL  119.48  3.000
 3GZ  CAD  CAF  CAL  121.00  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
 3GZ  CONST_01  CAB  CAC  CAE  CAL     0.00   0.0  0
 3GZ  CONST_02  CAB  CAD  CAF  CAL     0.00   0.0  0
 3GZ  CONST_03  CAD  CAF  CAL  CAE     0.00   0.0  0
 3GZ  CONST_04  CAD  CAB  CAC  CAE     0.00   0.0  0
 3GZ  CONST_05  CAF  CAL  CAE  CAC     0.00   0.0  0
 3GZ  CONST_06  CAF  CAD  CAB  CAC     0.00   0.0  0
 3GZ  CONST_07  CAC  CAE  CAL  CAK   180.00   0.0  0
 3GZ  CONST_08  CAD  CAF  CAL  CAK   180.00   0.0  0
 3GZ  CONST_09  H15  CAC  CAE  CAL   180.00   0.0  0
 3GZ  CONST_10  H17  CAD  CAF  CAL   180.00   0.0  0
 3GZ  CONST_11  H18  CAF  CAL  CAE   180.00   0.0  0
 3GZ  CONST_12  H16  CAB  CAC  CAE   180.00   0.0  0
 3GZ  CONST_13  H14  CAE  CAC  CAB   180.00   0.0  0
 3GZ  Var_01    CAE  CAL  CAK  CAJ   -89.03  30.0  2
 3GZ  Var_02    CAL  CAK  CAJ  CAI   179.48  30.0  3
 3GZ  Var_03    CAI  CAH  CAG  CAA   179.99  30.0  1
 3GZ  Var_04    CAJ  CAI  CAH  CAG  -179.84  30.0  1
 3GZ  Var_05    CAK  CAJ  CAI  CAH   179.95  30.0  1
 3GZ  Var_06    H1   CAA  CAG  CAH  -179.95  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
 3GZ  plan-1  CAK  0.020
 3GZ  plan-1  CAL  0.020
 3GZ  plan-1  CAE  0.020
 3GZ  plan-1  CAC  0.020
 3GZ  plan-1  CAB  0.020
 3GZ  plan-1  CAD  0.020
 3GZ  plan-1  CAF  0.020
 3GZ  plan-1  H14  0.020
 3GZ  plan-1  H15  0.020
 3GZ  plan-1  H16  0.020
 3GZ  plan-1  H17  0.020
 3GZ  plan-1  H18  0.020

