# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 00:14:08 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 2,2'-sulfanediyldiacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CSCC(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
 9X6  9X6  '2,2'-sulfanediyldiacetic acid'  ligand  15  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9X6
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
 9X6  C3    C  C     0   0.563  -2.6588  -0.0017  -0.0102
 9X6  C4    C  CH2   0  -0.675  -1.3506   0.7401   0.0101
 9X6  C2    C  CH2   0  -0.675   1.3539   0.7360   0.0237
 9X6  C1    C  C     0   0.563   2.6599  -0.0099   0.0257
 9X6  S2    S  S2    0   0.021  -0.0001  -0.4610   0.0057
 9X6  O4    O  O     0  -0.432  -2.7558  -1.2017  -0.0235
 9X6  O3    O  OH1   0  -0.584  -3.6877   0.8303  -0.0115
 9X6  O2    O  OH1   0  -0.584   3.6913   0.8188   0.0256
 9X6  O1    O  O     0  -0.432   2.7531  -1.2103   0.0269
 9X6  H3    H  HOH1  0   0.488  -4.5206   0.3344  -0.0213
 9X6  H41C  H  HCH2  0   0.315  -1.2908   1.3986  -0.8602
 9X6  H42C  H  HCH2  0   0.315  -1.3065   1.3745   0.8990
 9X6  H21C  H  HCH2  0   0.315   1.2992   1.3744   0.9094
 9X6  H22C  H  HCH2  0   0.315   1.3090   1.3912  -0.8500
 9X6  H2    H  HOH1  0   0.488   4.5228   0.3203   0.0265

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
 9X6  O4  C3    double  1.204  0.020  1.204
 9X6  C3  O3    single  1.323  0.020  1.323
 9X6  C3  C4    single  1.504  0.020  1.504
 9X6  C4  S2    single  1.807  0.020  1.807
 9X6  S2  C2    single  1.807  0.020  1.807
 9X6  C2  C1    single  1.504  0.020  1.504
 9X6  C1  O1    double  1.204  0.020  1.204
 9X6  C1  O2    single  1.323  0.020  1.323
 9X6  O3  H3    single  0.850  0.020  0.980
 9X6  C4  H41C  single  0.970  0.020  1.090
 9X6  C4  H42C  single  0.970  0.020  1.090
 9X6  C2  H21C  single  0.970  0.020  1.090
 9X6  C2  H22C  single  0.970  0.020  1.090
 9X6  O2  H2    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
 9X6  O3    C3  O4    124.34  3.000
 9X6  O3    C3  C4    111.48  3.000
 9X6  O4    C3  C4    124.18  3.000
 9X6  H42C  C4  H41C  107.20  3.000
 9X6  H42C  C4  S2    110.95  3.000
 9X6  H41C  C4  S2    110.96  3.000
 9X6  H42C  C4  C3    109.41  3.000
 9X6  H41C  C4  C3    109.51  3.000
 9X6  S2    C4  C3    108.79  3.000
 9X6  H22C  C2  H21C  107.19  3.000
 9X6  H22C  C2  S2    111.00  3.000
 9X6  H21C  C2  S2    110.93  3.000
 9X6  H22C  C2  C1    109.52  3.000
 9X6  H21C  C2  C1    109.39  3.000
 9X6  S2    C2  C1    108.79  3.000
 9X6  O1    C1  O2    124.34  3.000
 9X6  O2    C1  C2    111.48  3.000
 9X6  O1    C1  C2    124.17  3.000
 9X6  C2    S2  C4     96.87  3.000
 9X6  H3    O3  C3    110.27  3.000
 9X6  H2    O2  C1    110.27  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
 9X6  CONST_01  H3    O3  C3  C4  180.00   0.0  0
 9X6  CONST_02  H2    O2  C1  C2  180.00   0.0  0
 9X6  Var_01    C1    C2  S2  C4  179.90  30.0  3
 9X6  Var_02    O4    C3  C4  S2    0.17  30.0  2
 9X6  Var_03    O1    C1  C2  S2   -0.59  30.0  3
 9X6  Var_04    H41C  C4  S2  C2   59.19  30.0  1

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
 9X6  plan-1  C3  0.020
 9X6  plan-1  C4  0.020
 9X6  plan-1  O4  0.020
 9X6  plan-1  O3  0.020
 9X6  plan-1  H3  0.020
 9X6  plan-2  C2  0.020
 9X6  plan-2  C1  0.020
 9X6  plan-2  O2  0.020
 9X6  plan-2  O1  0.020
 9X6  plan-2  H2  0.020

