# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:53:59 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: (2S)-2-amino-4-(methylsulfanyl)butane-1-thiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSCC[C@H](N)CS
#
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
 MS6  MS6  (2S)-2-amino-4-(methylsulfanyl)butane-1-thiol  ligand  21  8  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MS6
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
 MS6  CA   C  CH1   0  -0.089  201.6623  147.6424  169.7175
 MS6  C    C  CH2   0  -0.543  201.9290  148.4822  168.4754
 MS6  CB   C  CH2   0  -0.390  201.5480  146.1592  169.3877
 MS6  CG   C  CH2   0  -0.583  201.4354  145.2270  170.5878
 MS6  SD   S  S2    0  -0.047  202.8682  145.2380  171.7114
 MS6  CE   C  CH3   0  -0.774  202.3788  146.4492  172.9638
 MS6  N1   N  NH2   0  -0.797  200.4468  148.1247  170.3550
 MS6  S    S  S2    0  -0.259  200.4479  148.5411  167.4031
 MS6  H1   H  HCH1  0   0.222  202.5575  147.7687  170.3474
 MS6  H2   H  HCH2  0   0.272  202.7631  148.0647  167.9125
 MS6  H3   H  HCH2  0   0.270  202.1966  149.4993  168.7662
 MS6  H4   H  HCH2  0   0.233  200.6765  145.9950  168.7473
 MS6  H5   H  HCH2  0   0.229  202.4255  145.8655  168.8064
 MS6  H6   H  HCH2  0   0.266  200.5353  145.4101  171.1789
 MS6  H7   H  HCH2  0   0.284  201.3553  144.2001  170.2285
 MS6  H8   H  HCH3  0   0.275  203.1280  146.4097  173.7530
 MS6  H9   H  HCH3  0   0.259  202.3459  147.4642  172.5729
 MS6  H10  H  HCH3  0   0.263  201.4118  146.1934  173.3941
 MS6  H11  H  HNH2  0   0.354  200.2518  147.6058  171.2020
 MS6  H12  H  HNH2  0   0.349  200.5725  149.0864  170.6478
 MS6  H14  H  HSH1  0   0.208  201.0919  148.7943  166.2581

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
 MS6  S   C    single  1.829  0.020  1.829
 MS6  C   CA   single  1.523  0.020  1.523
 MS6  CB  CA   single  1.524  0.020  1.524
 MS6  CB  CG   single  1.524  0.020  1.524
 MS6  CA  N1   single  1.455  0.020  1.455
 MS6  CG  SD   single  1.821  0.020  1.821
 MS6  SD  CE   single  1.810  0.020  1.810
 MS6  CA  H1   single  0.970  0.020  1.090
 MS6  C   H2   single  0.970  0.020  1.090
 MS6  C   H3   single  0.970  0.020  1.090
 MS6  CB  H4   single  0.970  0.020  1.090
 MS6  CB  H5   single  0.970  0.020  1.090
 MS6  CG  H6   single  0.970  0.020  1.090
 MS6  CG  H7   single  0.970  0.020  1.090
 MS6  CE  H8   single  0.970  0.020  1.090
 MS6  CE  H9   single  0.970  0.020  1.090
 MS6  CE  H10  single  0.970  0.020  1.090
 MS6  N1  H11  single  0.890  0.020  1.040
 MS6  N1  H12  single  0.890  0.020  1.040
 MS6  S   H14  single  1.200  0.020  1.300

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
 MS6  H1   CA  N1   112.97  3.000
 MS6  H1   CA  CB   107.24  3.000
 MS6  N1   CA  CB   110.78  3.000
 MS6  H1   CA  C    105.12  3.000
 MS6  N1   CA  C    108.72  3.000
 MS6  CB   CA  C    111.93  3.000
 MS6  H3   C   H2   107.89  3.000
 MS6  H3   C   S    108.95  3.000
 MS6  H2   C   S    109.23  3.000
 MS6  H3   C   CA   109.85  3.000
 MS6  H2   C   CA   110.13  3.000
 MS6  S    C   CA   110.73  3.000
 MS6  H5   CB  H4   106.73  3.000
 MS6  H5   CB  CG   108.29  3.000
 MS6  H4   CB  CG   108.08  3.000
 MS6  H5   CB  CA   108.45  3.000
 MS6  H4   CB  CA   109.43  3.000
 MS6  CG   CB  CA   115.51  3.000
 MS6  H7   CG  H6   106.00  3.000
 MS6  H7   CG  SD   105.47  3.000
 MS6  H6   CG  SD   108.27  3.000
 MS6  H7   CG  CB   108.78  3.000
 MS6  H6   CG  CB   112.61  3.000
 MS6  SD   CG  CB   115.10  3.000
 MS6  CE   SD  CG   102.61  3.000
 MS6  H10  CE  H9   109.53  3.000
 MS6  H10  CE  H8   108.43  3.000
 MS6  H9   CE  H8   108.36  3.000
 MS6  H10  CE  SD   110.88  3.000
 MS6  H9   CE  SD   112.57  3.000
 MS6  H8   CE  SD   106.93  3.000
 MS6  H12  N1  H11  105.58  3.000
 MS6  H12  N1  CA   109.74  3.000
 MS6  H11  N1  CA   110.96  3.000
 MS6  H14  S   C     96.78  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
 MS6  Var_01  SD  CG  CB  CA  -62.20  30.0  3
 MS6  Var_02  H8  CE  SD  CG  172.15  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
 MS6  chir_01  CA  C  CB  N1  positiv

