# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 22:15:14 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: (2S)-2-methyl-3-sulfanylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CS)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
 CC8  CC8  '(2S)-2-methyl-3-sulfanylpropanoic acid'  ligand  14  7  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CC8
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
 CC8  O1    O  O      0  -0.604  -1.7624  -1.4691  -0.0619
 CC8  C4    C  C      0   0.438  -1.6440  -0.2352   0.0720
 CC8  C2    C  CH1    0  -0.383  -0.2059   0.3376   0.2017
 CC8  C1    C  CH2    0  -0.524   0.8374  -0.6800  -0.2403
 CC8  S     S  S2     0  -0.283   2.5207  -0.0745   0.1556
 CC8  C3    C  CH3    0  -0.648  -0.0648   1.6657  -0.5359
 CC8  OXT   O  OC    -1  -0.610  -2.5745   0.5911   0.1385
 CC8  H2    H  HCH1   0   0.233  -0.0504   0.5291   1.2727
 CC8  H11C  H  HCH2   0   0.265   0.6861  -1.6261   0.2728
 CC8  H12C  H  HCH2   0   0.248   0.7685  -0.8591  -1.3145
 CC8  H31C  H  HCH3   0   0.228  -0.8132   2.3775  -0.1948
 CC8  H32C  H  HCH3   0   0.216   0.9155   2.1190  -0.3809
 CC8  H33C  H  HCH3   0   0.211  -0.1978   1.5309  -1.6122
 CC8  H     H  HSH1   0   0.215   3.1877  -1.1926  -0.1509

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
 CC8  O1  C4    deloc   1.247  0.020  1.247
 CC8  C4  C2    single  1.553  0.020  1.553
 CC8  C4  OXT   deloc   1.246  0.020  1.246
 CC8  C2  C1    single  1.523  0.020  1.523
 CC8  C2  C3    single  1.526  0.020  1.526
 CC8  C1  S     single  1.832  0.020  1.832
 CC8  C2  H2    single  0.970  0.020  1.090
 CC8  C1  H11C  single  0.970  0.020  1.090
 CC8  C1  H12C  single  0.970  0.020  1.090
 CC8  C3  H31C  single  0.970  0.020  1.090
 CC8  C3  H32C  single  0.970  0.020  1.090
 CC8  C3  H33C  single  0.970  0.020  1.090
 CC8  S   H     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
 CC8  OXT   C4  C2    116.25  3.000
 CC8  OXT   C4  O1    126.23  3.000
 CC8  C2    C4  O1    117.51  3.000
 CC8  H2    C2  C3    107.84  3.000
 CC8  H2    C2  C1    107.59  3.000
 CC8  C3    C2  C1    112.21  3.000
 CC8  H2    C2  C4    106.06  3.000
 CC8  C3    C2  C4    111.49  3.000
 CC8  C1    C2  C4    111.32  3.000
 CC8  H12C  C1  H11C  108.24  3.000
 CC8  H12C  C1  S     108.96  3.000
 CC8  H11C  C1  S     108.27  3.000
 CC8  H12C  C1  C2    110.62  3.000
 CC8  H11C  C1  C2    110.45  3.000
 CC8  S     C1  C2    110.23  3.000
 CC8  H     S   C1     97.61  3.000
 CC8  H33C  C3  H32C  107.49  3.000
 CC8  H33C  C3  H31C  107.81  3.000
 CC8  H32C  C3  H31C  107.56  3.000
 CC8  H33C  C3  C2    110.95  3.000
 CC8  H32C  C3  C2    112.10  3.000
 CC8  H31C  C3  C2    110.75  3.000

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
 CC8  chir_01  C2  C4  C1  C3  negativ

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
 CC8  plan-1  O1   0.020
 CC8  plan-1  C4   0.020
 CC8  plan-1  C2   0.020
 CC8  plan-1  OXT  0.020

