# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 15:37:23 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  15  7  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.438  -1.8074  -1.2751  -0.5837
 CC8  C4    C  C     0   0.570  -1.5642  -0.2767   0.0474
 CC8  C2    C  CH1   0  -0.378  -0.1866   0.3216   0.2276
 CC8  C1    C  CH2   0  -0.538   0.8752  -0.7070  -0.1458
 CC8  S     S  S2    0  -0.254   2.5181  -0.0831   0.3482
 CC8  C3    C  CH3   0  -0.655  -0.0768   1.6081  -0.5995
 CC8  OXT   O  OH1   0  -0.592  -2.4990   0.4461   0.6517
 CC8  H2    H  HCH1  0   0.284  -0.0778   0.5791   1.2865
 CC8  HXT   H  HOH1  0   0.481  -3.3739   0.0626   0.4884
 CC8  H11C  H  HCH2  0   0.282   0.6941  -1.6494   0.3687
 CC8  H12C  H  HCH2  0   0.271   0.8680  -0.8938  -1.2192
 CC8  H31C  H  HCH3  0   0.251  -0.8261   2.3406  -0.3039
 CC8  H32C  H  HCH3  0   0.250   0.9013   2.0663  -0.4621
 CC8  H33C  H  HCH3  0   0.236  -0.2024   1.3981  -1.6628
 CC8  H     H  HSH1  0   0.229   3.2265  -1.1301  -0.0866

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    double  1.206  0.020  1.206
 CC8  C4   C2    single  1.513  0.020  1.513
 CC8  C4   OXT   single  1.327  0.020  1.327
 CC8  C2   C1    single  1.525  0.020  1.525
 CC8  C2   C3    single  1.533  0.020  1.533
 CC8  C1   S     single  1.825  0.020  1.825
 CC8  C2   H2    single  0.970  0.020  1.090
 CC8  OXT  HXT   single  0.850  0.020  0.980
 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    111.82  3.000
 CC8  OXT   C4   O1    123.17  3.000
 CC8  C2    C4   O1    125.00  3.000
 CC8  H2    C2   C3    108.49  3.000
 CC8  H2    C2   C1    109.04  3.000
 CC8  C3    C2   C1    112.58  3.000
 CC8  H2    C2   C4    107.38  3.000
 CC8  C3    C2   C4    109.44  3.000
 CC8  C1    C2   C4    109.77  3.000
 CC8  H12C  C1   H11C  108.42  3.000
 CC8  H12C  C1   S     109.34  3.000
 CC8  H11C  C1   S     108.52  3.000
 CC8  H12C  C1   C2    110.63  3.000
 CC8  H11C  C1   C2    110.63  3.000
 CC8  S     C1   C2    109.26  3.000
 CC8  H     S    C1     96.96  3.000
 CC8  H33C  C3   H32C  107.90  3.000
 CC8  H33C  C3   H31C  108.35  3.000
 CC8  H32C  C3   H31C  107.51  3.000
 CC8  H33C  C3   C2    110.86  3.000
 CC8  H32C  C3   C2    110.45  3.000
 CC8  H31C  C3   C2    111.64  3.000
 CC8  HXT   OXT  C4    110.10  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
 CC8  CONST_01  HXT  OXT  C4  O1  0.00  0.0  0

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
 CC8  plan-1  HXT  0.020

