# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:15:07 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (1R)-1-ethylbutyl methyl sulfone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H](CC)[S](C)(=O)=O
#
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
 MSH  MSH  '(1R)-1-ethylbutyl methyl sulfone'  ligand  26  10  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MSH
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
 MSH  S1    S  S     0   1.209   0.9374   0.0788  -0.8007
 MSH  O2    O  OS    0  -0.679   1.8819  -0.7745  -0.0753
 MSH  O3    O  OS    0  -0.678   0.9518  -0.0148  -2.2634
 MSH  C4    C  CH3   0  -0.811   1.2695   1.7778  -0.3737
 MSH  C5    C  CH3   0  -0.663  -2.1798  -0.5840  -2.2936
 MSH  C6    C  CH2   0  -0.434  -1.7898   0.3410  -1.1503
 MSH  C7    C  CH1   0  -0.427  -0.7399  -0.2436  -0.1941
 MSH  C8    C  CH2   0  -0.446  -0.9423   0.2425   1.2441
 MSH  C9    C  CH2   0  -0.426  -0.0532  -0.3531   2.3304
 MSH  C10   C  CH3   0  -0.662  -0.5270   0.0651   3.7157
 MSH  HC41  H  HCH3  0   0.316   2.2261   2.0262  -0.8316
 MSH  HC42  H  HCH3  0   0.292   0.4932   2.4244  -0.7769
 MSH  HC43  H  HCH3  0   0.289   1.3376   1.8968   0.7043
 MSH  HC51  H  HCH3  0   0.233  -2.9607  -0.1274  -2.9022
 MSH  HC52  H  HCH3  0   0.234  -1.3374  -0.8095  -2.9439
 MSH  HC53  H  HCH3  0   0.225  -2.5712  -1.5278  -1.9101
 MSH  HC61  H  HCH2  0   0.254  -2.6803   0.5540  -0.5551
 MSH  HC62  H  HCH2  0   0.241  -1.4685   1.3113  -1.5391
 MSH  HC71  H  HCH1  0   0.309  -0.7897  -1.3391  -0.2121
 MSH  HC81  H  HCH2  0   0.262  -1.9798  -0.0108   1.4811
 MSH  HC82  H  HCH2  0   0.244  -0.8988   1.3358   1.2758
 MSH  HC91  H  HCH2  0   0.224   0.9862  -0.0494   2.2033
 MSH  HC92  H  HCH2  0   0.224  -0.0626  -1.4432   2.2474
 MSH  H101  H  HCH3  0   0.232   0.1066  -0.3611   4.4938
 MSH  H102  H  HCH3  0   0.220  -0.5034   1.1506   3.8290
 MSH  H103  H  HCH3  0   0.220  -1.5504  -0.2639   3.9029

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
 MSH  S1   O2    double  1.465  0.020  1.465
 MSH  S1   O3    double  1.466  0.020  1.466
 MSH  S1   C4    single  1.783  0.020  1.783
 MSH  S1   C7    single  1.813  0.020  1.813
 MSH  C4   HC41  single  0.970  0.020  1.090
 MSH  C4   HC42  single  0.970  0.020  1.090
 MSH  C4   HC43  single  0.970  0.020  1.090
 MSH  C5   C6    single  1.521  0.020  1.521
 MSH  C5   HC51  single  0.970  0.020  1.090
 MSH  C5   HC52  single  0.970  0.020  1.090
 MSH  C5   HC53  single  0.970  0.020  1.090
 MSH  C6   C7    single  1.536  0.020  1.536
 MSH  C6   HC61  single  0.970  0.020  1.090
 MSH  C6   HC62  single  0.970  0.020  1.090
 MSH  C7   C8    single  1.532  0.020  1.532
 MSH  C7   HC71  single  0.970  0.020  1.090
 MSH  C8   C9    single  1.525  0.020  1.525
 MSH  C8   HC81  single  0.970  0.020  1.090
 MSH  C8   HC82  single  0.970  0.020  1.090
 MSH  C9   C10   single  1.523  0.020  1.523
 MSH  C9   HC91  single  0.970  0.020  1.090
 MSH  C9   HC92  single  0.970  0.020  1.090
 MSH  C10  H101  single  0.970  0.020  1.090
 MSH  C10  H102  single  0.970  0.020  1.090
 MSH  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
 MSH  C7    S1   C4    105.17  3.000
 MSH  C7    S1   O3    109.37  3.000
 MSH  C4    S1   O3    107.33  3.000
 MSH  C7    S1   O2    109.10  3.000
 MSH  C4    S1   O2    108.44  3.000
 MSH  O3    S1   O2    116.78  3.000
 MSH  HC43  C4   HC42  110.32  3.000
 MSH  HC43  C4   HC41  109.69  3.000
 MSH  HC42  C4   HC41  109.60  3.000
 MSH  HC43  C4   S1    110.71  3.000
 MSH  HC42  C4   S1    110.16  3.000
 MSH  HC41  C4   S1    106.27  3.000
 MSH  HC53  C5   HC52  107.97  3.000
 MSH  HC53  C5   HC51  107.54  3.000
 MSH  HC52  C5   HC51  107.93  3.000
 MSH  HC53  C5   C6    110.71  3.000
 MSH  HC52  C5   C6    112.13  3.000
 MSH  HC51  C5   C6    110.39  3.000
 MSH  HC62  C6   HC61  105.09  3.000
 MSH  HC62  C6   C7    111.00  3.000
 MSH  HC61  C6   C7    107.00  3.000
 MSH  HC62  C6   C5    110.34  3.000
 MSH  HC61  C6   C5    108.61  3.000
 MSH  C7    C6   C5    114.31  3.000
 MSH  HC71  C7   C8    109.05  3.000
 MSH  HC71  C7   C6    109.81  3.000
 MSH  C8    C7   C6    111.93  3.000
 MSH  HC71  C7   S1    102.37  3.000
 MSH  C8    C7   S1    112.34  3.000
 MSH  C6    C7   S1    110.89  3.000
 MSH  HC82  C8   HC81  105.24  3.000
 MSH  HC82  C8   C9    110.26  3.000
 MSH  HC81  C8   C9    107.95  3.000
 MSH  HC82  C8   C7    109.81  3.000
 MSH  HC81  C8   C7    104.79  3.000
 MSH  C9    C8   C7    117.90  3.000
 MSH  HC92  C9   HC91  106.09  3.000
 MSH  HC92  C9   C10   109.89  3.000
 MSH  HC91  C9   C10   109.03  3.000
 MSH  HC92  C9   C8    109.29  3.000
 MSH  HC91  C9   C8    111.34  3.000
 MSH  C10   C9   C8    111.07  3.000
 MSH  H103  C10  H102  107.60  3.000
 MSH  H103  C10  H101  107.74  3.000
 MSH  H102  C10  H101  107.58  3.000
 MSH  H103  C10  C9    111.41  3.000
 MSH  H102  C10  C9    111.15  3.000
 MSH  H101  C10  C9    111.17  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
 MSH  Var_01  C10   C9   C8  C7  -170.96  30.0  3
 MSH  Var_02  HC41  C4   S1  O2    69.84  30.0  3
 MSH  Var_03  HC51  C5   C6  C7   177.23  30.0  3
 MSH  Var_04  H101  C10  C9  C8   179.91  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
 MSH  chir_01  C7  S1  C6  C8  positiv

