# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:54:50 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 1,1'-disulfanediyldipropane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCSSCCC
#
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
 SSP  SSP  1,1'-disulfanediyldipropane  ligand  22  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SSP
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
 SSP  S1    S  S2    0  -0.059   3.6634  -1.2874   3.0724
 SSP  S2    S  S2    0  -0.060   4.5961  -1.0413   1.2641
 SSP  CA1   C  CH3   0  -0.658  -0.4307  -1.3457   3.5763
 SSP  CB1   C  CH2   0  -0.431   1.0587  -1.4343   3.8836
 SSP  CG1   C  CH2   0  -0.539   1.8946  -1.2020   2.6328
 SSP  CA2   C  CH3   0  -0.657   5.3367   2.6277  -0.4730
 SSP  CB2   C  CH2   0  -0.431   5.2588   1.1195  -0.2728
 SSP  CG2   C  CH2   0  -0.539   4.6631   0.7729   1.0839
 SSP  HA11  H  HCH3  0   0.224  -0.7236  -2.0767   2.8215
 SSP  HA12  H  HCH3  0   0.236  -1.0242  -1.5361   4.4704
 SSP  HA13  H  HCH3  0   0.225  -0.6979  -0.3562   3.2034
 SSP  HB11  H  HCH2  0   0.235   1.2925  -2.4157   4.3034
 SSP  HB12  H  HCH2  0   0.235   1.3204  -0.6952   4.6450
 SSP  HG11  H  HCH2  0   0.268   1.6864  -1.9606   1.8778
 SSP  HG12  H  HCH2  0   0.264   1.6819  -0.2206   2.2066
 SSP  HA21  H  HCH3  0   0.224   5.9686   3.0946   0.2838
 SSP  HA22  H  HCH3  0   0.236   5.7559   2.8682  -1.4500
 SSP  HA23  H  HCH3  0   0.224   4.3488   3.0865  -0.4134
 SSP  HB21  H  HCH2  0   0.234   6.2586   0.6865  -0.3600
 SSP  HB22  H  HCH2  0   0.235   4.6529   0.6725  -1.0648
 SSP  HG21  H  HCH2  0   0.268   5.2658   1.1862   1.8932
 SSP  HG22  H  HCH2  0   0.265   3.6509   1.1696   1.1707

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
 SSP  S1   S2    single  2.050  0.020  2.050
 SSP  S1   CG1   single  1.825  0.020  1.825
 SSP  S2   CG2   single  1.824  0.020  1.824
 SSP  CA1  CB1   single  1.523  0.020  1.523
 SSP  CA1  HA11  single  0.970  0.020  1.090
 SSP  CA1  HA12  single  0.970  0.020  1.090
 SSP  CA1  HA13  single  0.970  0.020  1.090
 SSP  CB1  CG1   single  1.522  0.020  1.522
 SSP  CB1  HB11  single  0.970  0.020  1.090
 SSP  CB1  HB12  single  0.970  0.020  1.090
 SSP  CG1  HG11  single  0.970  0.020  1.090
 SSP  CG1  HG12  single  0.970  0.020  1.090
 SSP  CA2  CB2   single  1.523  0.020  1.523
 SSP  CA2  HA21  single  0.970  0.020  1.090
 SSP  CA2  HA22  single  0.970  0.020  1.090
 SSP  CA2  HA23  single  0.970  0.020  1.090
 SSP  CB2  CG2   single  1.522  0.020  1.522
 SSP  CB2  HB21  single  0.970  0.020  1.090
 SSP  CB2  HB22  single  0.970  0.020  1.090
 SSP  CG2  HG21  single  0.970  0.020  1.090
 SSP  CG2  HG22  single  0.970  0.020  1.090

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
 SSP  CG1   S1   S2    102.88  3.000
 SSP  CG2   S2   S1    102.90  3.000
 SSP  HA13  CA1  HA12  107.79  3.000
 SSP  HA13  CA1  HA11  107.80  3.000
 SSP  HA12  CA1  HA11  107.72  3.000
 SSP  HA13  CA1  CB1   111.17  3.000
 SSP  HA12  CA1  CB1   110.90  3.000
 SSP  HA11  CA1  CB1   111.29  3.000
 SSP  HB12  CB1  HB11  106.77  3.000
 SSP  HB12  CB1  CG1   109.74  3.000
 SSP  HB11  CB1  CG1   109.59  3.000
 SSP  HB12  CB1  CA1   109.59  3.000
 SSP  HB11  CB1  CA1   109.81  3.000
 SSP  CG1   CB1  CA1   111.24  3.000
 SSP  HG12  CG1  HG11  108.55  3.000
 SSP  HG12  CG1  CB1   110.56  3.000
 SSP  HG11  CG1  CB1   110.97  3.000
 SSP  HG12  CG1  S1    108.98  3.000
 SSP  HG11  CG1  S1    108.63  3.000
 SSP  CB1   CG1  S1    109.10  3.000
 SSP  HA23  CA2  HA22  107.73  3.000
 SSP  HA23  CA2  HA21  107.86  3.000
 SSP  HA22  CA2  HA21  107.74  3.000
 SSP  HA23  CA2  CB2   111.27  3.000
 SSP  HA22  CA2  CB2   110.85  3.000
 SSP  HA21  CA2  CB2   111.23  3.000
 SSP  HB22  CB2  HB21  106.70  3.000
 SSP  HB22  CB2  CG2   109.64  3.000
 SSP  HB21  CB2  CG2   109.82  3.000
 SSP  HB22  CB2  CA2   109.76  3.000
 SSP  HB21  CB2  CA2   109.56  3.000
 SSP  CG2   CB2  CA2   111.26  3.000
 SSP  HG22  CG2  HG21  108.43  3.000
 SSP  HG22  CG2  CB2   110.57  3.000
 SSP  HG21  CG2  CB2   111.05  3.000
 SSP  HG22  CG2  S2    108.65  3.000
 SSP  HG21  CG2  S2    108.90  3.000
 SSP  CB2   CG2  S2    109.20  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
 SSP  Var_01  CB2   CG2  S2   S1   -176.40  30.0  3
 SSP  Var_02  CA1   CB1  CG1  S1    178.87  30.0  1
 SSP  Var_03  CB1   CG1  S1   S2    177.46  30.0  3
 SSP  Var_04  CA2   CB2  CG2  S2   -180.00  30.0  1
 SSP  Var_05  HA11  CA1  CB1  CG1    58.76  30.0  3
 SSP  Var_06  HA21  CA2  CB2  CG2    60.66  30.0  3

