# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:14:58 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  22  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  -0.433   1.0637  -0.5063   0.0575
 1CO  C6   C  CH3   0  -0.681  -0.3500   1.1916   1.2736
 1CO  C5   C  C     0   0.555  -2.8009  -0.2811  -0.0324
 1CO  C4   C  CH2   0  -0.601  -1.3839  -0.7812   0.0765
 1CO  C3   C  CT    0   0.218  -0.2673   0.2718   0.0610
 1CO  C1   C  CH2   0  -0.559   2.3029   0.3757   0.0245
 1CO  O4   O  OH1   0  -0.600  -3.6514  -1.3058  -0.0803
 1CO  O3   O  O     0  -0.434  -3.1677   0.8654  -0.0726
 1CO  O7   O  OH1   0  -0.669  -0.3632   1.0905  -1.0883
 1CO  S2   S  S2    0  -0.256   3.7673  -0.7036  -0.1261
 1CO  H1   H  HCH2  0   0.244   1.1016  -1.1543   0.9376
 1CO  H2   H  HCH2  0   0.243   1.0742  -1.1713  -0.8143
 1CO  H3   H  HCH3  0   0.239   0.4495   1.9323   1.2628
 1CO  H4   H  HCH3  0   0.251  -1.2950   1.7291   1.3052
 1CO  H5   H  HCH3  0   0.228  -0.2581   0.6136   2.1937
 1CO  H6   H  HCH2  0   0.288  -1.3128  -1.3835   0.9875
 1CO  H7   H  HCH2  0   0.287  -1.2278  -1.4919  -0.7433
 1CO  H8   H  HCH2  0   0.266   2.2708   1.0592  -0.8225
 1CO  H9   H  HCH2  0   0.270   2.3938   0.9622   0.9372
 1CO  H10  H  HOH1  0   0.478  -4.5604  -0.9755  -0.1391
 1CO  H11  H  HOH1  0   0.445  -0.2399   0.5401  -1.8694
 1CO  H12  H  HSH1  0   0.223   4.7034   0.2501  -0.0737

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   double  1.204  0.020  1.204
 1CO  C4  C5   single  1.507  0.020  1.507
 1CO  C4  C3   single  1.535  0.020  1.535
 1CO  C5  O4   single  1.333  0.020  1.333
 1CO  C2  C3   single  1.542  0.020  1.542
 1CO  C2  C1   single  1.521  0.020  1.521
 1CO  S2  C1   single  1.825  0.020  1.825
 1CO  C3  O7   single  1.414  0.020  1.414
 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  O4  H10  single  0.850  0.020  0.980
 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  106.27  3.000
 1CO  H2   C2  C1  109.06  3.000
 1CO  H1   C2  C1  109.44  3.000
 1CO  H2   C2  C3  108.43  3.000
 1CO  H1   C2  C3  109.09  3.000
 1CO  C1   C2  C3  114.24  3.000
 1CO  H5   C6  H4  108.10  3.000
 1CO  H5   C6  H3  107.86  3.000
 1CO  H4   C6  H3  107.56  3.000
 1CO  H5   C6  C3  110.29  3.000
 1CO  H4   C6  C3  111.62  3.000
 1CO  H3   C6  C3  111.25  3.000
 1CO  O3   C5  O4  122.44  3.000
 1CO  O4   C5  C4  110.34  3.000
 1CO  O3   C5  C4  127.21  3.000
 1CO  H7   C4  H6  104.86  3.000
 1CO  H7   C4  C3  109.49  3.000
 1CO  H6   C4  C3  109.80  3.000
 1CO  H7   C4  C5  107.16  3.000
 1CO  H6   C4  C5  107.69  3.000
 1CO  C3   C4  C5  117.12  3.000
 1CO  O7   C3  C4  110.85  3.000
 1CO  O7   C3  C6  107.06  3.000
 1CO  C4   C3  C6  111.50  3.000
 1CO  C6   C3  C2  110.68  3.000
 1CO  O7   C3  C2  110.42  3.000
 1CO  C4   C3  C2  106.37  3.000
 1CO  H9   C1  H8  108.45  3.000
 1CO  H9   C1  S2  108.71  3.000
 1CO  H8   C1  S2  109.31  3.000
 1CO  H9   C1  C2  111.23  3.000
 1CO  H8   C1  C2  110.90  3.000
 1CO  S2   C1  C2  108.20  3.000
 1CO  H10  O4  C5  109.81  3.000
 1CO  H11  O7  C3  108.63  3.000
 1CO  H12  S2  C1   97.85  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  CONST_01  H10  O4  C5  C4   180.00   0.0  0
 1CO  Var_01    O3   C5  C4  C3    -3.52  30.0  3
 1CO  Var_02    S2   C1  C2  C3  -175.01  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
 1CO  plan-1  H10  0.020

