# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:49:30 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: octane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC
#
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
 OCT  OCT  'octane                   '  ligand  26  8  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OCT
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
 OCT  C1   C  CH3   0  -0.662  -0.2594  -0.0082   4.4533
 OCT  C2   C  CH2   0  -0.419   0.5447  -0.0075   3.1603
 OCT  C3   C  CH2   0  -0.406  -0.3382  -0.0135   1.9178
 OCT  C4   C  CH2   0  -0.411   0.4513  -0.0144   0.6150
 OCT  C5   C  CH2   0  -0.411  -0.4343  -0.0200  -0.6254
 OCT  C6   C  CH2   0  -0.406   0.3554  -0.0195  -1.9281
 OCT  C7   C  CH2   0  -0.419  -0.5271  -0.0296  -3.1709
 OCT  C8   C  CH3   0  -0.662   0.2773  -0.0352  -4.4636
 OCT  H11  H  HCH3  0   0.215  -0.8980  -0.8916   4.5181
 OCT  H12  H  HCH3  0   0.225   0.3866  -0.0033   5.3320
 OCT  H13  H  HCH3  0   0.215  -0.9062   0.8694   4.5139
 OCT  H21  H  HCH2  0   0.210   1.1990   0.8694   3.1346
 OCT  H22  H  HCH2  0   0.210   1.2059  -0.8794   3.1380
 OCT  H31  H  HCH2  0   0.205  -0.9950  -0.8905   1.9459
 OCT  H32  H  HCH2  0   0.205  -1.0002   0.8597   1.9416
 OCT  H41  H  HCH2  0   0.206   1.1079   0.8627   0.5875
 OCT  H42  H  HCH2  0   0.206   1.1129  -0.8878   0.5919
 OCT  H51  H  HCH2  0   0.206  -1.0904  -0.8974  -0.5980
 OCT  H52  H  HCH2  0   0.206  -1.0964   0.8530  -0.6016
 OCT  H61  H  HCH2  0   0.206   1.0089   0.8600  -1.9565
 OCT  H62  H  HCH2  0   0.205   1.0209  -0.8902  -1.9506
 OCT  H71  H  HCH2  0   0.210  -1.1827  -0.9054  -3.1418
 OCT  H72  H  HCH2  0   0.210  -1.1873   0.8432  -3.1518
 OCT  H81  H  HCH3  0   0.225  -0.3688  -0.0410  -5.3422
 OCT  H82  H  HCH3  0   0.215   0.9184   0.8461  -4.5309
 OCT  H83  H  HCH3  0   0.215   0.9212  -0.9151  -4.5210

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
 OCT  C1  C2   single  1.523  0.020  1.523
 OCT  C1  H11  single  0.970  0.020  1.090
 OCT  C1  H12  single  0.970  0.020  1.090
 OCT  C1  H13  single  0.970  0.020  1.090
 OCT  C2  C3   single  1.524  0.020  1.524
 OCT  C2  H21  single  0.970  0.020  1.090
 OCT  C2  H22  single  0.970  0.020  1.090
 OCT  C3  C4   single  1.523  0.020  1.523
 OCT  C3  H31  single  0.970  0.020  1.090
 OCT  C3  H32  single  0.970  0.020  1.090
 OCT  C4  C5   single  1.524  0.020  1.524
 OCT  C4  H41  single  0.970  0.020  1.090
 OCT  C4  H42  single  0.970  0.020  1.090
 OCT  C5  C6   single  1.523  0.020  1.523
 OCT  C5  H51  single  0.970  0.020  1.090
 OCT  C5  H52  single  0.970  0.020  1.090
 OCT  C6  C7   single  1.524  0.020  1.524
 OCT  C6  H61  single  0.970  0.020  1.090
 OCT  C6  H62  single  0.970  0.020  1.090
 OCT  C7  C8   single  1.523  0.020  1.523
 OCT  C7  H71  single  0.970  0.020  1.090
 OCT  C7  H72  single  0.970  0.020  1.090
 OCT  C8  H81  single  0.970  0.020  1.090
 OCT  C8  H82  single  0.970  0.020  1.090
 OCT  C8  H83  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
 OCT  H13  C1  H12  107.61  3.000
 OCT  H13  C1  H11  107.49  3.000
 OCT  H12  C1  H11  107.59  3.000
 OCT  H13  C1  C2   111.08  3.000
 OCT  H12  C1  C2   111.80  3.000
 OCT  H11  C1  C2   111.07  3.000
 OCT  H22  C2  H21  106.06  3.000
 OCT  H22  C2  C3   109.28  3.000
 OCT  H21  C2  C3   109.28  3.000
 OCT  H22  C2  C1   109.63  3.000
 OCT  H21  C2  C1   109.64  3.000
 OCT  C3   C2  C1   112.73  3.000
 OCT  H32  C3  H31  105.96  3.000
 OCT  H32  C3  C4   109.40  3.000
 OCT  H31  C3  C4   109.39  3.000
 OCT  H32  C3  C2   109.21  3.000
 OCT  H31  C3  C2   109.23  3.000
 OCT  C4   C3  C2   113.39  3.000
 OCT  H42  C4  H41  106.00  3.000
 OCT  H42  C4  C5   109.31  3.000
 OCT  H41  C4  C5   109.31  3.000
 OCT  H42  C4  C3   109.35  3.000
 OCT  H41  C4  C3   109.36  3.000
 OCT  C5   C4  C3   113.26  3.000
 OCT  H52  C5  H51  105.99  3.000
 OCT  H52  C5  C6   109.36  3.000
 OCT  H51  C5  C6   109.39  3.000
 OCT  H52  C5  C4   109.29  3.000
 OCT  H51  C5  C4   109.30  3.000
 OCT  C6   C5  C4   113.25  3.000
 OCT  H62  C6  H61  105.96  3.000
 OCT  H62  C6  C7   109.24  3.000
 OCT  H61  C6  C7   109.23  3.000
 OCT  H62  C6  C5   109.39  3.000
 OCT  H61  C6  C5   109.36  3.000
 OCT  C7   C6  C5   113.40  3.000
 OCT  H72  C7  H71  106.04  3.000
 OCT  H72  C7  C8   109.66  3.000
 OCT  H71  C7  C8   109.64  3.000
 OCT  H72  C7  C6   109.26  3.000
 OCT  H71  C7  C6   109.29  3.000
 OCT  C8   C7  C6   112.73  3.000
 OCT  H83  C8  H82  107.52  3.000
 OCT  H83  C8  H81  107.62  3.000
 OCT  H82  C8  H81  107.61  3.000
 OCT  H83  C8  C7   111.05  3.000
 OCT  H82  C8  C7   111.07  3.000
 OCT  H81  C8  C7   111.78  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
 OCT  Var_01  C4   C3  C2  C1  -179.94  30.0  3
 OCT  Var_02  C5   C4  C3  C2  -179.99  30.0  3
 OCT  Var_03  C6   C5  C4  C3   179.94  30.0  3
 OCT  Var_04  C7   C6  C5  C4   179.82  30.0  3
 OCT  Var_05  C8   C7  C6  C5  -179.74  30.0  3
 OCT  Var_06  H11  C1  C2  C3    59.84  30.0  3
 OCT  Var_07  H81  C8  C7  C6  -179.92  30.0  3

