# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:22:45 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](CC(O)=O)\C=C\CCS
#
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
 02G  02G  '(3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid'  ligand  23  11  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_02G
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
 02G  C2    C  CH2   0  -0.612  -2.1956   0.6987  -0.2659
 02G  C7    C  CH2   0  -0.546   3.2047   0.2529   0.5832
 02G  C6    C  CH2   0  -0.480   2.4783  -0.4921  -0.5324
 02G  C5    C  C1    0  -0.212   1.0705  -0.8103  -0.1353
 02G  C4    C  C1    0  -0.254  -0.0018  -0.3392  -0.7617
 02G  C3    C  CH1   0   0.003  -1.4300  -0.6178  -0.3883
 02G  C1    C  C     0   0.555  -3.6744   0.4922  -0.0770
 02G  O2    O  OH1   0  -0.657  -1.5719  -1.3992   0.7703
 02G  O1    O  O     0  -0.444  -4.2999  -0.4410  -0.5143
 02G  S     S  S2    0  -0.259   4.9118   0.6067   0.0439
 02G  H01   H  HCH2  0   0.278  -1.7858   1.3073   0.5441
 02G  H01A  H  HCH2  0   0.294  -2.0697   1.2891  -1.1798
 02G  H02   H  HCH2  0   0.269   2.6925   1.1878   0.8093
 02G  H02A  H  HCH2  0   0.268   3.2316  -0.3514   1.4902
 02G  H03   H  HCH2  0   0.248   2.4858   0.1075  -1.4458
 02G  H03A  H  HCH2  0   0.249   3.0173  -1.4191  -0.7512
 02G  H04   H  H     0   0.241   0.9555  -1.4658   0.7239
 02G  H05   H  H     0   0.248   0.1285   0.3087  -1.6253
 02G  H06   H  HCH1  0   0.254  -1.8846  -1.2003  -1.1965
 02G  HS30  H  HSH1  0   0.223   5.3402   1.1930   1.1668
 02G  H2    H  HOH1  0   0.447  -1.1585  -0.9330   1.5060
 02G  OXT   O  OH1   0  -0.592  -4.2351   1.4870   0.6014
 02G  HXT   H  HOH1  0   0.479  -5.1919   1.3457   0.6625

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
 02G  C2   C3    single  1.528  0.020  1.528
 02G  C2   H01   single  0.970  0.020  1.090
 02G  C2   H01A  single  0.970  0.020  1.090
 02G  C7   S     single  1.825  0.020  1.825
 02G  C7   C6    single  1.525  0.020  1.525
 02G  C7   H02   single  0.970  0.020  1.090
 02G  C7   H02A  single  0.970  0.020  1.090
 02G  C6   H03   single  0.970  0.020  1.090
 02G  C6   H03A  single  0.970  0.020  1.090
 02G  C5   C6    single  1.497  0.020  1.497
 02G  C5   H04   single  0.930  0.020  1.080
 02G  C4   C5    double  1.328  0.020  1.328
 02G  C4   H05   single  0.930  0.020  1.080
 02G  C3   C4    single  1.502  0.020  1.502
 02G  C3   O2    single  1.405  0.020  1.405
 02G  C3   H06   single  0.970  0.020  1.090
 02G  C1   C2    single  1.505  0.020  1.505
 02G  C1   O1    double  1.206  0.020  1.206
 02G  O2   H2    single  0.850  0.020  0.980
 02G  S    HS30  single  1.200  0.020  1.300
 02G  C1   OXT   single  1.328  0.020  1.328
 02G  OXT  HXT   single  0.850  0.020  0.980

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
 02G  H01A  C2   H01  105.97  3.000
 02G  H01A  C2   C1   106.95  3.000
 02G  H01   C2   C1   110.60  3.000
 02G  C1    C2   C3   112.60  3.000
 02G  H01A  C2   C3   109.88  3.000
 02G  H01   C2   C3   110.57  3.000
 02G  H02A  C7   H02  108.33  3.000
 02G  H02A  C7   S    109.28  3.000
 02G  H02   C7   S    109.55  3.000
 02G  H02A  C7   C6   110.46  3.000
 02G  H02   C7   C6   110.30  3.000
 02G  S     C7   C6   108.91  3.000
 02G  H03A  C6   H03  107.12  3.000
 02G  H03A  C6   C5   109.64  3.000
 02G  H03   C6   C5   110.17  3.000
 02G  C5    C6   C7   110.96  3.000
 02G  H03A  C6   C7   108.99  3.000
 02G  H03   C6   C7   109.88  3.000
 02G  H04   C5   C4   120.08  3.000
 02G  C4    C5   C6   123.97  3.000
 02G  H04   C5   C6   115.94  3.000
 02G  H05   C4   C3   114.95  3.000
 02G  C3    C4   C5   125.77  3.000
 02G  H05   C4   C5   119.28  3.000
 02G  H06   C3   O2   105.71  3.000
 02G  H06   C3   C4   108.06  3.000
 02G  O2    C3   C4   113.84  3.000
 02G  H06   C3   C2   108.03  3.000
 02G  O2    C3   C2   111.26  3.000
 02G  C4    C3   C2   109.67  3.000
 02G  OXT   C1   O1   123.09  3.000
 02G  OXT   C1   C2   112.10  3.000
 02G  O1    C1   C2   124.78  3.000
 02G  H2    O2   C3   108.49  3.000
 02G  HS30  S    C7    97.85  3.000
 02G  HXT   OXT  C1   109.87  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
 02G  CONST_01  HXT  OXT  C1  C2   180.00   0.0  0
 02G  Var_01    C3   C4   C5  C6  -179.19   0.0  2
 02G  Var_02    C4   C5   C6  C7   117.38  30.0  1
 02G  Var_03    S    C7   C6  C5   179.81  30.0  3
 02G  Var_04    O1   C1   C2  C3   -30.21  30.0  2

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
 02G  chir_01  C3  C2  C4  O2  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
 02G  plan-1  C2   0.020
 02G  plan-1  C1   0.020
 02G  plan-1  O1   0.020
 02G  plan-1  OXT  0.020
 02G  plan-1  HXT  0.020
 02G  plan-2  C6   0.020
 02G  plan-2  C5   0.020
 02G  plan-2  C4   0.020
 02G  plan-2  C3   0.020
 02G  plan-2  H04  0.020
 02G  plan-2  H05  0.020

