# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 04:32:02 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (1S,3S)-3-butyltetrahydrothiophene 1-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H]1CC[S@](=O)C1
#
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
 SSB  SSB  '(1S,3S)-3-butyltetrahydrothiophene 1-oxide'  ligand  26  10  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SSB
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
 SSB  S1    S  S3    0   0.730   2.4024  -0.6623  -0.4395
 SSB  C2    C  CH2   0  -0.609   0.6762  -0.7282   0.1235
 SSB  C3    C  CH1   0  -0.247   0.0572   0.5959  -0.3045
 SSB  C4    C  CH2   0  -0.416   1.0576   1.6506   0.1715
 SSB  C5    C  CH2   0  -0.607   2.4752   1.1453  -0.1077
 SSB  O6    O  O     0  -0.799   2.3592  -0.8220  -1.9453
 SSB  C7    C  CH2   0  -0.403  -1.3470   0.8245   0.2402
 SSB  C8    C  CH2   0  -0.416  -2.3737  -0.1928  -0.2425
 SSB  C9    C  CH2   0  -0.418  -3.7911   0.1335   0.2129
 SSB  C10   C  CH3   0  -0.663  -4.8126  -0.8937  -0.2549
 SSB  H21   H  HCH2  0   0.300   0.2268  -1.6205  -0.3118
 SSB  H22   H  HCH2  0   0.273   0.6874  -0.8320   1.2126
 SSB  H3    H  HCH1  0   0.243   0.0149   0.6128  -1.3991
 SSB  H41   H  HCH2  0   0.263   0.8815   2.6120  -0.3126
 SSB  H42   H  HCH2  0   0.239   0.9297   1.8008   1.2463
 SSB  H51   H  HCH2  0   0.286   3.1569   1.3120   0.7252
 SSB  H52   H  HCH2  0   0.293   2.9210   1.5720  -1.0060
 SSB  H71   H  HCH2  0   0.214  -1.3148   0.8252   1.3356
 SSB  H72   H  HCH2  0   0.227  -1.6704   1.8283  -0.0555
 SSB  H81   H  HCH2  0   0.211  -2.3464  -0.2455  -1.3366
 SSB  H82   H  HCH2  0   0.216  -2.1056  -1.1920   0.1156
 SSB  H91   H  HCH2  0   0.212  -3.8149   0.2013   1.3050
 SSB  H92   H  HCH2  0   0.213  -4.0712   1.1239  -0.1583
 SSB  H101  H  HCH3  0   0.216  -4.8411  -0.9538  -1.3445
 SSB  H102  H  HCH3  0   0.216  -4.5721  -1.8893   0.1226
 SSB  H103  H  HCH3  0   0.227  -5.8172  -0.6444   0.0885

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
 SSB  S1   C2    single  1.817  0.020  1.817
 SSB  S1   C5    single  1.839  0.020  1.839
 SSB  S1   O6    double  1.515  0.020  1.515
 SSB  C2   C3    single  1.523  0.020  1.523
 SSB  C2   H21   single  0.970  0.020  1.090
 SSB  C2   H22   single  0.970  0.020  1.090
 SSB  C3   C4    single  1.530  0.020  1.530
 SSB  C3   C7    single  1.523  0.020  1.523
 SSB  C3   H3    single  0.970  0.020  1.090
 SSB  C4   C5    single  1.531  0.020  1.531
 SSB  C4   H41   single  0.970  0.020  1.090
 SSB  C4   H42   single  0.970  0.020  1.090
 SSB  C5   H51   single  0.970  0.020  1.090
 SSB  C5   H52   single  0.970  0.020  1.090
 SSB  C7   C8    single  1.524  0.020  1.524
 SSB  C7   H71   single  0.970  0.020  1.090
 SSB  C7   H72   single  0.970  0.020  1.090
 SSB  C8   C9    single  1.524  0.020  1.524
 SSB  C8   H81   single  0.970  0.020  1.090
 SSB  C8   H82   single  0.970  0.020  1.090
 SSB  C9   C10   single  1.522  0.020  1.522
 SSB  C9   H91   single  0.970  0.020  1.090
 SSB  C9   H92   single  0.970  0.020  1.090
 SSB  C10  H101  single  0.970  0.020  1.090
 SSB  C10  H102  single  0.970  0.020  1.090
 SSB  C10  H103  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
 SSB  O6    S1   C5    106.50  3.000
 SSB  O6    S1   C2    106.08  3.000
 SSB  C5    S1   C2     90.99  3.000
 SSB  H22   C2   H21   108.92  3.000
 SSB  H22   C2   C3    111.49  3.000
 SSB  H21   C2   C3    115.60  3.000
 SSB  H22   C2   S1    107.58  3.000
 SSB  H21   C2   S1    107.32  3.000
 SSB  C3    C2   S1    105.52  3.000
 SSB  H3    C3   C7    108.63  3.000
 SSB  H3    C3   C4    109.00  3.000
 SSB  C7    C3   C4    112.84  3.000
 SSB  H3    C3   C2    108.05  3.000
 SSB  C7    C3   C2    113.87  3.000
 SSB  C4    C3   C2    104.25  3.000
 SSB  H42   C4   H41   107.25  3.000
 SSB  H42   C4   C5    109.46  3.000
 SSB  H41   C4   C5    111.08  3.000
 SSB  H42   C4   C3    108.92  3.000
 SSB  H41   C4   C3    111.35  3.000
 SSB  C5    C4   C3    108.74  3.000
 SSB  H52   C5   H51   108.32  3.000
 SSB  H52   C5   C4    113.57  3.000
 SSB  H51   C5   C4    112.93  3.000
 SSB  H52   C5   S1    104.61  3.000
 SSB  H51   C5   S1    108.25  3.000
 SSB  C4    C5   S1    108.71  3.000
 SSB  H72   C7   H71   106.14  3.000
 SSB  H72   C7   C8    109.11  3.000
 SSB  H71   C7   C8    109.69  3.000
 SSB  H72   C7   C3    108.25  3.000
 SSB  H71   C7   C3    109.30  3.000
 SSB  C8    C7   C3    114.05  3.000
 SSB  H82   C8   H81   106.06  3.000
 SSB  H82   C8   C9    108.99  3.000
 SSB  H81   C8   C9    109.38  3.000
 SSB  H82   C8   C7    109.92  3.000
 SSB  H81   C8   C7    109.37  3.000
 SSB  C9    C8   C7    112.89  3.000
 SSB  H92   C9   H91   106.07  3.000
 SSB  H92   C9   C10   109.56  3.000
 SSB  H91   C9   C10   109.50  3.000
 SSB  H92   C9   C8    109.30  3.000
 SSB  H91   C9   C8    109.37  3.000
 SSB  C10   C9   C8    112.82  3.000
 SSB  H103  C10  H102  107.61  3.000
 SSB  H103  C10  H101  107.63  3.000
 SSB  H102  C10  H101  107.49  3.000
 SSB  H103  C10  C9    111.54  3.000
 SSB  H102  C10  C9    111.18  3.000
 SSB  H101  C10  C9    111.18  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
 SSB  Var_01  C3    C4   C5  S1   -15.88  30.0  1
 SSB  Var_02  C4    C5   S1  C2   -10.88  30.0  1
 SSB  Var_03  C5    S1   C2  C3    34.67  30.0  1
 SSB  Var_04  C9    C8   C7  C3  -174.69  30.0  3
 SSB  Var_05  C10   C9   C8  C7  -179.25  30.0  3
 SSB  Var_06  H101  C10  C9  C8   -60.29  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 SSB  chir_02  C3  C2  C4  C7  positiv

