# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:23:44 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: propylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1ccccc1
#
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
 3H0  3H0  'propylbenzene            '  ligand  21  9  .  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_3H0
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
 3H0  CAA  C  CH3   0  -0.665   3.7817   0.0418  -0.2201
 3H0  CAG  C  CH2   0  -0.417   2.2983   0.0787  -0.5573
 3H0  CAH  C  CH2   0  -0.496   1.4141  -0.0956   0.6797
 3H0  CAI  C  CR6   0   0.137  -0.0515  -0.0614   0.3473
 3H0  CAE  C  CR16  0  -0.307  -0.6905   1.1506   0.0856
 3H0  CAC  C  CR16  0  -0.240  -2.0337   1.1898  -0.2614
 3H0  CAB  C  CR16  0  -0.275  -2.7661   0.0122  -0.3517
 3H0  CAD  C  CR16  0  -0.239  -2.1427  -1.2008  -0.0924
 3H0  CAF  C  CR16  0  -0.320  -0.7970  -1.2340   0.2531
 3H0  H1   H  HCH3  0   0.219   4.0610  -0.9119   0.2313
 3H0  H2   H  HCH3  0   0.230   4.3950   0.1778  -1.1113
 3H0  H3   H  HCH3  0   0.219   4.0463   0.8302   0.4871
 3H0  H4   H  HCH2  0   0.222   2.0538   1.0270  -1.0435
 3H0  H5   H  HCH2  0   0.222   2.0633  -0.7061  -1.2819
 3H0  H6   H  HCH2  0   0.234   1.6602  -1.0437   1.1652
 3H0  H7   H  HCH2  0   0.235   1.6486   0.6934   1.4005
 3H0  H8   H  HCR6  0   0.245  -0.1294   2.0757   0.1591
 3H0  H9   H  HCR6  0   0.251  -2.5108   2.1414  -0.4593
 3H0  H10  H  HCR6  0   0.252  -3.8148   0.0408  -0.6180
 3H0  H11  H  HCR6  0   0.252  -2.7044  -2.1240  -0.1586
 3H0  H12  H  HCR6  0   0.244  -0.3209  -2.1861   0.4579

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
 3H0  CAC  CAB  aromatic  1.390  0.020  1.390
 3H0  CAC  CAE  aromatic  1.388  0.020  1.388
 3H0  CAB  CAD  aromatic  1.388  0.020  1.388
 3H0  CAE  CAI  aromatic  1.395  0.020  1.395
 3H0  CAD  CAF  aromatic  1.390  0.020  1.390
 3H0  CAI  CAF  aromatic  1.393  0.020  1.393
 3H0  CAI  CAH  single    1.503  0.020  1.503
 3H0  CAH  CAG  single    1.530  0.020  1.530
 3H0  CAG  CAA  single    1.522  0.020  1.522
 3H0  CAA  H1   single    0.970  0.020  1.090
 3H0  CAA  H2   single    0.970  0.020  1.090
 3H0  CAA  H3   single    0.970  0.020  1.090
 3H0  CAG  H4   single    0.970  0.020  1.090
 3H0  CAG  H5   single    0.970  0.020  1.090
 3H0  CAH  H6   single    0.970  0.020  1.090
 3H0  CAH  H7   single    0.970  0.020  1.090
 3H0  CAE  H8   single    0.930  0.020  1.080
 3H0  CAC  H9   single    0.930  0.020  1.080
 3H0  CAB  H10  single    0.930  0.020  1.080
 3H0  CAD  H11  single    0.930  0.020  1.080
 3H0  CAF  H12  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
 3H0  H3   CAA  H2   107.65  3.000
 3H0  H3   CAA  H1   107.52  3.000
 3H0  H2   CAA  H1   107.64  3.000
 3H0  H3   CAA  CAG  111.25  3.000
 3H0  H2   CAA  CAG  111.36  3.000
 3H0  H1   CAA  CAG  111.24  3.000
 3H0  H5   CAG  H4   106.24  3.000
 3H0  H5   CAG  CAH  109.25  3.000
 3H0  H4   CAG  CAH  109.21  3.000
 3H0  H5   CAG  CAA  109.81  3.000
 3H0  H4   CAG  CAA  109.72  3.000
 3H0  CAH  CAG  CAA  112.42  3.000
 3H0  H7   CAH  H6   106.53  3.000
 3H0  H7   CAH  CAI  109.77  3.000
 3H0  H6   CAH  CAI  109.72  3.000
 3H0  H7   CAH  CAG  109.05  3.000
 3H0  H6   CAH  CAG  109.12  3.000
 3H0  CAI  CAH  CAG  112.45  3.000
 3H0  CAF  CAI  CAE  118.28  3.000
 3H0  CAF  CAI  CAH  121.17  3.000
 3H0  CAE  CAI  CAH  120.52  3.000
 3H0  H8   CAE  CAC  119.58  3.000
 3H0  H8   CAE  CAI  119.44  3.000
 3H0  CAC  CAE  CAI  120.98  3.000
 3H0  H9   CAC  CAB  120.04  3.000
 3H0  H9   CAC  CAE  119.81  3.000
 3H0  CAB  CAC  CAE  120.16  3.000
 3H0  H10  CAB  CAD  120.28  3.000
 3H0  H10  CAB  CAC  120.28  3.000
 3H0  CAD  CAB  CAC  119.44  3.000
 3H0  H11  CAD  CAF  119.81  3.000
 3H0  H11  CAD  CAB  120.04  3.000
 3H0  CAF  CAD  CAB  120.14  3.000
 3H0  H12  CAF  CAD  119.55  3.000
 3H0  H12  CAF  CAI  119.45  3.000
 3H0  CAD  CAF  CAI  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
 3H0  CONST_01  CAB  CAC  CAE  CAI     0.00   0.0  0
 3H0  CONST_02  CAB  CAD  CAF  CAI     0.00   0.0  0
 3H0  CONST_03  CAD  CAB  CAC  CAE     0.00   0.0  0
 3H0  CONST_04  CAD  CAF  CAI  CAE     0.00   0.0  0
 3H0  CONST_05  CAF  CAD  CAB  CAC     0.00   0.0  0
 3H0  CONST_06  CAF  CAI  CAE  CAC     0.00   0.0  0
 3H0  CONST_07  CAC  CAE  CAI  CAH   180.00   0.0  0
 3H0  CONST_08  CAD  CAF  CAI  CAH   180.00   0.0  0
 3H0  CONST_09  H9   CAC  CAE  CAI   180.00   0.0  0
 3H0  CONST_10  H11  CAD  CAF  CAI   180.00   0.0  0
 3H0  CONST_11  H10  CAB  CAC  CAE   180.00   0.0  0
 3H0  CONST_12  H12  CAF  CAI  CAE   180.00   0.0  0
 3H0  CONST_13  H8   CAE  CAC  CAB   180.00   0.0  0
 3H0  Var_01    CAE  CAI  CAH  CAG   -76.94  30.0  3
 3H0  Var_02    CAI  CAH  CAG  CAA  -179.92  30.0  1
 3H0  Var_03    H1   CAA  CAG  CAH    60.52  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
 3H0  plan-1  CAH  0.020
 3H0  plan-1  CAI  0.020
 3H0  plan-1  CAE  0.020
 3H0  plan-1  CAC  0.020
 3H0  plan-1  CAB  0.020
 3H0  plan-1  CAD  0.020
 3H0  plan-1  CAF  0.020
 3H0  plan-1  H8   0.020
 3H0  plan-1  H9   0.020
 3H0  plan-1  H10  0.020
 3H0  plan-1  H11  0.020
 3H0  plan-1  H12  0.020

