# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:41:04 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: pentylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1ccccc1
#
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
 3H2  3H2  'pentylbenzene            '  ligand  27  11  .  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_3H2
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
 3H2  CAA  C  CH3   0  -0.661   5.1845   0.0123  -0.1798
 3H2  CAG  C  CH2   0  -0.420   3.7613   0.0015  -0.7204
 3H2  CAH  C  CH2   0  -0.410   2.7096   0.0073   0.3811
 3H2  CAI  C  CH2   0  -0.409   1.2814   0.0067  -0.1485
 3H2  CAJ  C  CH2   0  -0.505   0.2409   0.0124   0.9720
 3H2  CAK  C  CR6   0   0.139  -1.1686   0.0111   0.4511
 3H2  CAE  C  CR16  0  -0.314  -1.8337  -1.1859   0.1919
 3H2  CAC  C  CR16  0  -0.240  -3.1223  -1.1904  -0.3256
 3H2  CAB  C  CR16  0  -0.276  -3.7700   0.0084  -0.5954
 3H2  CAD  C  CR16  0  -0.240  -3.1183   1.2085  -0.3421
 3H2  CAF  C  CR16  0  -0.314  -1.8296   1.2067   0.1753
 3H2  H1   H  HCH3  0   0.215   5.3739  -0.8587   0.4505
 3H2  H2   H  HCH3  0   0.226   5.9189   0.0027  -0.9859
 3H2  H3   H  HCH3  0   0.216   5.3694   0.9014   0.4261
 3H2  H4   H  HCH2  0   0.211   3.6110   0.8688  -1.3708
 3H2  H5   H  HCH2  0   0.211   3.6177  -0.8789  -1.3544
 3H2  H6   H  HCH2  0   0.209   2.8553  -0.8651   1.0279
 3H2  H7   H  HCH2  0   0.209   2.8568   0.8838   1.0220
 3H2  H8   H  HCH2  0   0.218   1.1281   0.8793  -0.7922
 3H2  H9   H  HCH2  0   0.218   1.1262  -0.8714  -0.7842
 3H2  H10  H  HCH2  0   0.235   0.3981  -0.8607   1.6118
 3H2  H11  H  HCH2  0   0.235   0.3993   0.8907   1.6043
 3H2  H12  H  HCR6  0   0.244  -1.3394  -2.1272   0.4038
 3H2  H13  H  HCR6  0   0.252  -3.6227  -2.1317  -0.5150
 3H2  H14  H  HCR6  0   0.252  -4.7755   0.0071  -0.9965
 3H2  H15  H  HCR6  0   0.252  -3.6152   2.1490  -0.5441
 3H2  H16  H  HCR6  0   0.244  -1.3322   2.1492   0.3742

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
 3H2  CAD  CAF  aromatic  1.389  0.020  1.389
 3H2  CAD  CAB  aromatic  1.389  0.020  1.389
 3H2  CAF  CAK  aromatic  1.394  0.020  1.394
 3H2  CAI  CAJ  single    1.529  0.020  1.529
 3H2  CAI  CAH  single    1.523  0.020  1.523
 3H2  CAB  CAC  aromatic  1.389  0.020  1.389
 3H2  CAK  CAJ  single    1.503  0.020  1.503
 3H2  CAK  CAE  aromatic  1.394  0.020  1.394
 3H2  CAG  CAH  single    1.523  0.020  1.523
 3H2  CAG  CAA  single    1.522  0.020  1.522
 3H2  CAE  CAC  aromatic  1.389  0.020  1.389
 3H2  CAA  H1   single    0.970  0.020  1.090
 3H2  CAA  H2   single    0.970  0.020  1.090
 3H2  CAA  H3   single    0.970  0.020  1.090
 3H2  CAG  H4   single    0.970  0.020  1.090
 3H2  CAG  H5   single    0.970  0.020  1.090
 3H2  CAH  H6   single    0.970  0.020  1.090
 3H2  CAH  H7   single    0.970  0.020  1.090
 3H2  CAI  H8   single    0.970  0.020  1.090
 3H2  CAI  H9   single    0.970  0.020  1.090
 3H2  CAJ  H10  single    0.970  0.020  1.090
 3H2  CAJ  H11  single    0.970  0.020  1.090
 3H2  CAE  H12  single    0.930  0.020  1.080
 3H2  CAC  H13  single    0.930  0.020  1.080
 3H2  CAB  H14  single    0.930  0.020  1.080
 3H2  CAD  H15  single    0.930  0.020  1.080
 3H2  CAF  H16  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
 3H2  H3   CAA  H2   107.66  3.000
 3H2  H3   CAA  H1   107.46  3.000
 3H2  H2   CAA  H1   107.64  3.000
 3H2  H3   CAA  CAG  111.16  3.000
 3H2  H2   CAA  CAG  111.53  3.000
 3H2  H1   CAA  CAG  111.19  3.000
 3H2  H5   CAG  H4   105.97  3.000
 3H2  H5   CAG  CAH  109.36  3.000
 3H2  H4   CAG  CAH  109.39  3.000
 3H2  H5   CAG  CAA  109.51  3.000
 3H2  H4   CAG  CAA  109.50  3.000
 3H2  CAH  CAG  CAA  112.87  3.000
 3H2  H7   CAH  H6   105.88  3.000
 3H2  H7   CAH  CAI  109.25  3.000
 3H2  H6   CAH  CAI  109.24  3.000
 3H2  H7   CAH  CAG  109.47  3.000
 3H2  H6   CAH  CAG  109.40  3.000
 3H2  CAI  CAH  CAG  113.33  3.000
 3H2  H9   CAI  H8   106.14  3.000
 3H2  H9   CAI  CAJ  109.39  3.000
 3H2  H8   CAI  CAJ  109.42  3.000
 3H2  H9   CAI  CAH  109.57  3.000
 3H2  H8   CAI  CAH  109.58  3.000
 3H2  CAJ  CAI  CAH  112.53  3.000
 3H2  H11  CAJ  H10  106.39  3.000
 3H2  H11  CAJ  CAK  109.69  3.000
 3H2  H10  CAJ  CAK  109.69  3.000
 3H2  H11  CAJ  CAI  109.15  3.000
 3H2  H10  CAJ  CAI  109.14  3.000
 3H2  CAK  CAJ  CAI  112.59  3.000
 3H2  CAF  CAK  CAE  118.28  3.000
 3H2  CAE  CAK  CAJ  120.85  3.000
 3H2  CAF  CAK  CAJ  120.84  3.000
 3H2  H12  CAE  CAC  119.55  3.000
 3H2  H12  CAE  CAK  119.46  3.000
 3H2  CAC  CAE  CAK  120.99  3.000
 3H2  H13  CAC  CAB  120.06  3.000
 3H2  H13  CAC  CAE  119.79  3.000
 3H2  CAB  CAC  CAE  120.15  3.000
 3H2  H14  CAB  CAD  120.29  3.000
 3H2  H14  CAB  CAC  120.27  3.000
 3H2  CAD  CAB  CAC  119.44  3.000
 3H2  H15  CAD  CAF  119.77  3.000
 3H2  H15  CAD  CAB  120.08  3.000
 3H2  CAF  CAD  CAB  120.15  3.000
 3H2  H16  CAF  CAD  119.54  3.000
 3H2  H16  CAF  CAK  119.47  3.000
 3H2  CAD  CAF  CAK  120.99  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
 3H2  CONST_01  CAB  CAD  CAF  CAK     0.00   0.0  0
 3H2  CONST_02  CAB  CAC  CAE  CAK     0.00   0.0  0
 3H2  CONST_03  CAD  CAF  CAK  CAE     0.00   0.0  0
 3H2  CONST_04  CAD  CAB  CAC  CAE     0.00   0.0  0
 3H2  CONST_05  CAF  CAD  CAB  CAC     0.00   0.0  0
 3H2  CONST_06  CAF  CAK  CAE  CAC     0.00   0.0  0
 3H2  CONST_07  CAD  CAF  CAK  CAJ   180.00   0.0  0
 3H2  CONST_08  CAC  CAE  CAK  CAJ   180.00   0.0  0
 3H2  CONST_09  H15  CAD  CAF  CAK   180.00   0.0  0
 3H2  CONST_10  H13  CAC  CAE  CAK   180.00   0.0  0
 3H2  CONST_11  H16  CAF  CAK  CAE   180.00   0.0  0
 3H2  CONST_12  H14  CAB  CAC  CAE   180.00   0.0  0
 3H2  CONST_13  H12  CAE  CAC  CAB   180.00   0.0  0
 3H2  Var_01    CAF  CAK  CAJ  CAI   -88.84  30.0  2
 3H2  Var_02    CAK  CAJ  CAI  CAH  -179.97  30.0  3
 3H2  Var_03    CAI  CAH  CAG  CAA   179.59  30.0  3
 3H2  Var_04    CAJ  CAI  CAH  CAG   180.00  30.0  1
 3H2  Var_05    H1   CAA  CAG  CAH    59.55  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
 3H2  plan-1  CAJ  0.020
 3H2  plan-1  CAK  0.020
 3H2  plan-1  CAE  0.020
 3H2  plan-1  CAC  0.020
 3H2  plan-1  CAB  0.020
 3H2  plan-1  CAD  0.020
 3H2  plan-1  CAF  0.020
 3H2  plan-1  H12  0.020
 3H2  plan-1  H13  0.020
 3H2  plan-1  H14  0.020
 3H2  plan-1  H15  0.020
 3H2  plan-1  H16  0.020

