# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 21:33:51 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@](O)(CCS)CC(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
 1CO  1CO  '(3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid'  ligand  21  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1CO
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
 1CO  C2   C  CH2    0  -0.420   1.0910  -0.5094   0.0408
 1CO  C6   C  CH3    0  -0.684  -0.3621   1.1551   1.2518
 1CO  C5   C  C      0   0.419  -2.8432  -0.4110  -0.1067
 1CO  C4   C  CH2    0  -0.608  -1.3657  -0.8323   0.0528
 1CO  C3   C  CT     0   0.233  -0.2634   0.2310   0.0446
 1CO  C1   C  CH2    0  -0.558   2.3049   0.4073   0.0050
 1CO  O4   O  OC    -1  -0.631  -3.6257  -1.3623  -0.3183
 1CO  O3   O  O      0  -0.593  -3.1622   0.7878  -0.0029
 1CO  O7   O  OH1    0  -0.678  -0.3546   1.0512  -1.1105
 1CO  S2   S  S2     0  -0.262   3.8019  -0.6221  -0.1801
 1CO  H1   H  HCH2   0   0.231   1.1495  -1.1584   0.9196
 1CO  H2   H  HCH2   0   0.230   1.1186  -1.1731  -0.8317
 1CO  H3   H  HCH3   0   0.222   0.4004   1.9354   1.2293
 1CO  H4   H  HCH3   0   0.248  -1.3383   1.6316   1.2866
 1CO  H5   H  HCH3   0   0.214  -0.2269   0.5863   2.1730
 1CO  H6   H  HCH2   0   0.232  -1.2868  -1.4079   0.9826
 1CO  H7   H  HCH2   0   0.222  -1.1506  -1.5615  -0.7384
 1CO  H8   H  HCH2   0   0.263   2.2395   1.0993  -0.8330
 1CO  H9   H  HCH2   0   0.266   2.3900   0.9859   0.9237
 1CO  H11  H  HOH1   0   0.436  -0.3641   0.4784  -1.8845
 1CO  H12  H  HSH1   0   0.219   4.7081   0.3616  -0.1657

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
 1CO  O3  C5   deloc   1.245  0.020  1.245
 1CO  C4  C5   single  1.545  0.020  1.545
 1CO  C4  C3   single  1.532  0.020  1.532
 1CO  C5  O4   deloc   1.250  0.020  1.250
 1CO  C2  C3   single  1.544  0.020  1.544
 1CO  C2  C1   single  1.522  0.020  1.522
 1CO  S2  C1   single  1.826  0.020  1.826
 1CO  C3  O7   single  1.420  0.020  1.420
 1CO  C3  C6   single  1.524  0.020  1.524
 1CO  C2  H1   single  0.970  0.020  1.090
 1CO  C2  H2   single  0.970  0.020  1.090
 1CO  C6  H3   single  0.970  0.020  1.090
 1CO  C6  H4   single  0.970  0.020  1.090
 1CO  C6  H5   single  0.970  0.020  1.090
 1CO  C4  H6   single  0.970  0.020  1.090
 1CO  C4  H7   single  0.970  0.020  1.090
 1CO  C1  H8   single  0.970  0.020  1.090
 1CO  C1  H9   single  0.970  0.020  1.090
 1CO  O7  H11  single  0.850  0.020  0.980
 1CO  S2  H12  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
 1CO  H2   C2  H1  106.19  3.000
 1CO  H2   C2  C1  109.02  3.000
 1CO  H1   C2  C1  109.49  3.000
 1CO  H2   C2  C3  108.32  3.000
 1CO  H1   C2  C3  109.24  3.000
 1CO  C1   C2  C3  114.27  3.000
 1CO  H5   C6  H4  108.23  3.000
 1CO  H5   C6  H3  107.68  3.000
 1CO  H4   C6  H3  108.34  3.000
 1CO  H5   C6  C3  110.17  3.000
 1CO  H4   C6  C3  110.46  3.000
 1CO  H3   C6  C3  111.85  3.000
 1CO  O3   C5  O4  125.92  3.000
 1CO  O4   C5  C4  114.13  3.000
 1CO  O3   C5  C4  119.94  3.000
 1CO  H7   C4  H6  104.39  3.000
 1CO  H7   C4  C3  108.45  3.000
 1CO  H6   C4  C3  108.50  3.000
 1CO  H7   C4  C5  107.11  3.000
 1CO  H6   C4  C5  107.43  3.000
 1CO  C3   C4  C5  119.91  3.000
 1CO  O7   C3  C4  111.05  3.000
 1CO  O7   C3  C6  106.86  3.000
 1CO  C4   C3  C6  111.73  3.000
 1CO  C6   C3  C2  110.47  3.000
 1CO  O7   C3  C2  109.36  3.000
 1CO  C4   C3  C2  107.37  3.000
 1CO  H9   C1  H8  108.44  3.000
 1CO  H9   C1  S2  108.72  3.000
 1CO  H8   C1  S2  109.24  3.000
 1CO  H9   C1  C2  111.26  3.000
 1CO  H8   C1  C2  110.67  3.000
 1CO  S2   C1  C2  108.47  3.000
 1CO  H11  O7  C3  108.12  3.000
 1CO  H12  S2  C1   98.03  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
 1CO  Var_01  O3  C5  C4  C3   -12.79  30.0  3
 1CO  Var_02  S2  C1  C2  C3  -173.86  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
 1CO  chir_01  C3  C2  O7  C6  positiv

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
 1CO  plan-1  C5  0.020
 1CO  plan-1  C4  0.020
 1CO  plan-1  O4  0.020
 1CO  plan-1  O3  0.020

