# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 12:14:41 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: tetradecanethial
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC=S
#
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
 G4U  G4U  'tetradecanethial         '  ligand  43  15  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G4U
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
 G4U  C1   C  C1    0  -0.241  -1.8954  -22.1057   -3.5197
 G4U  C2   C  CH2   0  -0.461  -2.4122  -23.4580   -3.8427
 G4U  C3   C  CH2   0  -0.422  -1.2863  -24.4989   -3.8587
 G4U  C4   C  CH2   0  -0.418  -1.8136  -25.9030   -4.1265
 G4U  C5   C  CH2   0  -0.419  -0.7027  -26.9452   -4.1682
 G4U  C6   C  CH2   0  -0.422  -1.1918  -28.3784   -4.3622
 G4U  C7   C  CH2   0  -0.435  -1.9264  -28.6087   -5.6801
 G4U  C8   C  CH2   0  -0.437  -2.2859  -30.0739   -5.9327
 G4U  C9   C  CH2   0  -0.432  -1.1116  -31.0124   -6.2359
 G4U  C10  C  CH2   0  -0.431  -0.7416  -31.1424   -7.7124
 G4U  C11  C  CH2   0  -0.432  -0.2357  -29.8649   -8.3793
 G4U  C12  C  CH2   0  -0.421   0.3258  -30.0778   -9.7917
 G4U  C13  C  CH2   0  -0.423   1.8379  -30.2835   -9.8613
 G4U  C14  C  CH3   0  -0.665   2.3628  -31.5019   -9.1134
 G4U  S2   S  S1    0  -0.158  -2.0029  -20.7962   -4.4584
 G4U  H1   H  H     0   0.288  -1.3904  -22.0331   -2.5550
 G4U  H2   H  HCH2  0   0.250  -2.9438  -23.4482   -4.7952
 G4U  H3   H  HCH2  0   0.261  -3.1298  -23.7331   -3.0599
 G4U  H4   H  HCH2  0   0.228  -0.7536  -24.4792   -2.9032
 G4U  H5   H  HCH2  0   0.229  -0.5569  -24.2279   -4.6273
 G4U  H6   H  HCH2  0   0.213  -2.5395  -26.1714   -3.3511
 G4U  H7   H  HCH2  0   0.221  -2.3635  -25.9000   -5.0719
 G4U  H8   H  HCH2  0   0.217  -0.1283  -26.8881   -3.2381
 G4U  H9   H  HCH2  0   0.208  -0.0015  -26.6947   -4.9720
 G4U  H10  H  HCH2  0   0.206  -1.8490  -28.6566   -3.5308
 G4U  H11  H  HCH2  0   0.221  -0.3284  -29.0468   -4.3009
 G4U  H12  H  HCH2  0   0.215  -1.3212  -28.2164   -6.5020
 G4U  H13  H  HCH2  0   0.220  -2.8499  -28.0231   -5.6840
 G4U  H14  H  HCH2  0   0.217  -3.0044  -30.1335   -6.7567
 G4U  H15  H  HCH2  0   0.215  -2.8204  -30.4426   -5.0514
 G4U  H16  H  HCH2  0   0.221  -1.3601  -32.0120   -5.8694
 G4U  H17  H  HCH2  0   0.213  -0.2262  -30.7067   -5.6691
 G4U  H18  H  HCH2  0   0.208  -1.6122  -31.5053   -8.2701
 G4U  H19  H  HCH2  0   0.224   0.0149  -31.9257   -7.8065
 G4U  H20  H  HCH2  0   0.207   0.5277  -29.3953   -7.7481
 G4U  H21  H  HCH2  0   0.223  -1.0574  -29.1465   -8.4313
 G4U  H22  H  HCH2  0   0.221   0.0806  -29.2111  -10.4111
 G4U  H23  H  HCH2  0   0.209  -0.1803  -30.9287  -10.2614
 G4U  H24  H  HCH2  0   0.215   2.1302  -30.3598  -10.9126
 G4U  H25  H  HCH2  0   0.209   2.3339  -29.3863   -9.4776
 G4U  H26  H  HCH3  0   0.227   3.4365  -31.6198   -9.2664
 G4U  H27  H  HCH3  0   0.220   2.1962  -31.4223   -8.0384
 G4U  H28  H  HCH3  0   0.213   1.8776  -32.4179   -9.4560

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
 G4U  C12  C13  single  1.528  0.020  1.528
 G4U  C12  C11  single  1.535  0.020  1.535
 G4U  C13  C14  single  1.523  0.020  1.523
 G4U  C11  C10  single  1.527  0.020  1.527
 G4U  C10  C9   single  1.528  0.020  1.528
 G4U  C9   C8   single  1.533  0.020  1.533
 G4U  C8   C7   single  1.530  0.020  1.530
 G4U  C7   C6   single  1.526  0.020  1.526
 G4U  S2   C1   double  1.615  0.020  1.615
 G4U  C3   C4   single  1.524  0.020  1.524
 G4U  C3   C2   single  1.533  0.020  1.533
 G4U  C6   C5   single  1.527  0.020  1.527
 G4U  C5   C4   single  1.524  0.020  1.524
 G4U  C1   C2   single  1.483  0.020  1.483
 G4U  C1   H1   single  0.930  0.020  1.080
 G4U  C2   H2   single  0.970  0.020  1.090
 G4U  C2   H3   single  0.970  0.020  1.090
 G4U  C3   H4   single  0.970  0.020  1.090
 G4U  C3   H5   single  0.970  0.020  1.090
 G4U  C4   H6   single  0.970  0.020  1.090
 G4U  C4   H7   single  0.970  0.020  1.090
 G4U  C5   H8   single  0.970  0.020  1.090
 G4U  C5   H9   single  0.970  0.020  1.090
 G4U  C6   H10  single  0.970  0.020  1.090
 G4U  C6   H11  single  0.970  0.020  1.090
 G4U  C7   H12  single  0.970  0.020  1.090
 G4U  C7   H13  single  0.970  0.020  1.090
 G4U  C8   H14  single  0.970  0.020  1.090
 G4U  C8   H15  single  0.970  0.020  1.090
 G4U  C9   H16  single  0.970  0.020  1.090
 G4U  C9   H17  single  0.970  0.020  1.090
 G4U  C10  H18  single  0.970  0.020  1.090
 G4U  C10  H19  single  0.970  0.020  1.090
 G4U  C11  H20  single  0.970  0.020  1.090
 G4U  C11  H21  single  0.970  0.020  1.090
 G4U  C12  H22  single  0.970  0.020  1.090
 G4U  C12  H23  single  0.970  0.020  1.090
 G4U  C13  H24  single  0.970  0.020  1.090
 G4U  C13  H25  single  0.970  0.020  1.090
 G4U  C14  H26  single  0.970  0.020  1.090
 G4U  C14  H27  single  0.970  0.020  1.090
 G4U  C14  H28  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
 G4U  H1   C1   S2   119.39  3.000
 G4U  H1   C1   C2   114.48  3.000
 G4U  S2   C1   C2   126.12  3.000
 G4U  H3   C2   H2   107.85  3.000
 G4U  H3   C2   C3   108.51  3.000
 G4U  H2   C2   C3   110.79  3.000
 G4U  H3   C2   C1   107.52  3.000
 G4U  H2   C2   C1   110.59  3.000
 G4U  C3   C2   C1   111.43  3.000
 G4U  H5   C3   H4   106.53  3.000
 G4U  H5   C3   C4   109.61  3.000
 G4U  H4   C3   C4   109.80  3.000
 G4U  H5   C3   C2   109.19  3.000
 G4U  H4   C3   C2   109.64  3.000
 G4U  C4   C3   C2   111.92  3.000
 G4U  H7   C4   H6   106.22  3.000
 G4U  H7   C4   C5   110.17  3.000
 G4U  H6   C4   C5   109.56  3.000
 G4U  H7   C4   C3   108.87  3.000
 G4U  H6   C4   C3   109.31  3.000
 G4U  C5   C4   C3   112.51  3.000
 G4U  H9   C5   H8   106.00  3.000
 G4U  H9   C5   C6   109.05  3.000
 G4U  H8   C5   C6   108.97  3.000
 G4U  H9   C5   C4   109.28  3.000
 G4U  H8   C5   C4   108.88  3.000
 G4U  C6   C5   C4   114.32  3.000
 G4U  H11  C6   H10  106.01  3.000
 G4U  H11  C6   C7   109.64  3.000
 G4U  H10  C6   C7   109.16  3.000
 G4U  H11  C6   C5   108.28  3.000
 G4U  H10  C6   C5   109.52  3.000
 G4U  C7   C6   C5   113.93  3.000
 G4U  H13  C7   H12  105.82  3.000
 G4U  H13  C7   C8   108.30  3.000
 G4U  H12  C7   C8   110.46  3.000
 G4U  H13  C7   C6   109.19  3.000
 G4U  H12  C7   C6   109.18  3.000
 G4U  C8   C7   C6   113.59  3.000
 G4U  H15  C8   H14  105.49  3.000
 G4U  H15  C8   C9   109.09  3.000
 G4U  H14  C8   C9   108.69  3.000
 G4U  H15  C8   C7   107.72  3.000
 G4U  H14  C8   C7   109.30  3.000
 G4U  C9   C8   C7   116.04  3.000
 G4U  H17  C9   H16  105.40  3.000
 G4U  H17  C9   C10  109.16  3.000
 G4U  H16  C9   C10  107.54  3.000
 G4U  H17  C9   C8   110.24  3.000
 G4U  H16  C9   C8   108.61  3.000
 G4U  C10  C9   C8   115.38  3.000
 G4U  H19  C10  H18  105.58  3.000
 G4U  H19  C10  C11  109.43  3.000
 G4U  H18  C10  C11  108.53  3.000
 G4U  H19  C10  C9   108.17  3.000
 G4U  H18  C10  C9   109.13  3.000
 G4U  C11  C10  C9   115.54  3.000
 G4U  H21  C11  H20  105.63  3.000
 G4U  H21  C11  C12  108.82  3.000
 G4U  H20  C11  C12  109.54  3.000
 G4U  H21  C11  C10  108.76  3.000
 G4U  H20  C11  C10  109.72  3.000
 G4U  C12  C11  C10  114.02  3.000
 G4U  H23  C12  H22  105.62  3.000
 G4U  H23  C12  C13  109.45  3.000
 G4U  H22  C12  C13  107.64  3.000
 G4U  H23  C12  C11  109.46  3.000
 G4U  H22  C12  C11  109.23  3.000
 G4U  C13  C12  C11  115.01  3.000
 G4U  H25  C13  H24  105.84  3.000
 G4U  H25  C13  C14  109.11  3.000
 G4U  H24  C13  C14  108.91  3.000
 G4U  H25  C13  C12  108.79  3.000
 G4U  H24  C13  C12  108.52  3.000
 G4U  C14  C13  C12  115.25  3.000
 G4U  H28  C14  H27  107.61  3.000
 G4U  H28  C14  H26  107.62  3.000
 G4U  H27  C14  H26  107.25  3.000
 G4U  H28  C14  C13  111.34  3.000
 G4U  H27  C14  C13  111.90  3.000
 G4U  H26  C14  C13  110.91  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
 G4U  Var_01  C4   C3   C2   C1   177.39  30.0  1
 G4U  Var_02  C5   C4   C3   C2   179.05  30.0  3
 G4U  Var_03  C6   C5   C4   C3   176.99  30.0  1
 G4U  Var_04  S2   C1   C2   C3   120.17  30.0  2
 G4U  Var_05  C7   C6   C5   C4    61.99  30.0  1
 G4U  Var_06  C8   C7   C6   C5   174.03  30.0  1
 G4U  Var_07  C9   C8   C7   C6   -70.04  30.0  1
 G4U  Var_08  C10  C9   C8   C7   -89.72  30.0  1
 G4U  Var_09  C11  C10  C9   C8    64.05  30.0  1
 G4U  Var_10  C12  C11  C10  C9   171.16  30.0  1
 G4U  Var_11  C13  C12  C11  C10  -94.36  30.0  1
 G4U  Var_12  C14  C13  C12  C11   61.18  30.0  3
 G4U  Var_13  H26  C14  C13  C12  176.07  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
 G4U  plan-1  C1  0.020
 G4U  plan-1  C2  0.020
 G4U  plan-1  S2  0.020
 G4U  plan-1  H1  0.020

