# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 05:09:22 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: S-(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)N=C(S[S](C)(=O)=O)C(C)(C)N1[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
 V1A  V1A  'S-(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate'  ligand  30  15  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V1A
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
 V1A  N1   N  NR5   0  -0.036  -2.4698  -0.0482  -0.0488
 V1A  O1   O  O     0  -0.433  -3.7131  -0.1444  -0.1583
 V1A  C2   C  CR5   0  -0.008  -1.5770  -1.2057   0.0400
 V1A  C3   C  CR5   0   0.119  -0.2879  -0.4308   0.1706
 V1A  S3   S  S2    0   0.013   1.2041  -1.3451   0.3291
 V1A  N4   N  N     0  -0.347  -0.3682   0.8263   0.1821
 V1A  C5   C  CR5   0   0.182  -1.7528   1.2356   0.0601
 V1A  C6   C  CH3   0  -0.623  -2.1823   1.9838   1.3156
 V1A  C7   C  CH3   0  -0.624  -1.9536   2.0734  -1.1937
 V1A  C8   C  CH3   0  -0.627  -1.6347  -2.0438  -1.2334
 V1A  C9   C  CH3   0  -0.631  -1.8787  -2.0465   1.2780
 V1A  H6   H  HCH3  0   0.241  -2.0365   1.3713   2.2059
 V1A  H7   H  HCH3  0   0.246  -1.5960   2.8952   1.4246
 V1A  H8   H  HCH3  0   0.245  -3.2341   2.2601   1.2518
 V1A  H9   H  HCH3  0   0.244  -3.0076   2.3183  -1.3194
 V1A  H10  H  HCH3  0   0.245  -1.3941   3.0044  -1.1129
 V1A  H11  H  HCH3  0   0.242  -1.6111   1.5405  -2.0807
 V1A  H12  H  HCH3  0   0.246  -0.9371  -2.8791  -1.1787
 V1A  H13  H  HCH3  0   0.259  -2.6367  -2.4549  -1.3548
 V1A  H14  H  HCH3  0   0.250  -1.3934  -1.4498  -2.1149
 V1A  H15  H  HCH3  0   0.251  -1.8206  -1.4535   2.1909
 V1A  H16  H  HCH3  0   0.261  -2.8815  -2.4660   1.2009
 V1A  H17  H  HCH3  0   0.247  -1.1773  -2.8768   1.3603
 V1A  S1   S  S     0   1.121   2.6932   0.1413   0.0287
 V1A  O3   O  OS    0  -0.607   2.4089   0.8929  -1.1763
 V1A  C10  C  CH3   0  -0.789   2.5650   1.1970   1.4472
 V1A  O2   O  OS    0  -0.633   3.9042  -0.6553   0.1177
 V1A  H1   H  HCH3  0   0.307   2.6913   0.5960   2.3434
 V1A  H2   H  HCH3  0   0.326   3.3693   1.9279   1.3605
 V1A  H3   H  HCH3  0   0.311   1.5954   1.6866   1.4308

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
 V1A  C8   C2   single  1.526  0.020  1.526
 V1A  S3   C3   single  1.757  0.020  1.757
 V1A  C9   C2   single  1.527  0.020  1.527
 V1A  C2   C3   single  1.510  0.020  1.510
 V1A  C2   N1   single  1.465  0.020  1.465
 V1A  C3   N4   double  1.260  0.020  1.260
 V1A  N1   O1   single  1.252  0.020  1.252
 V1A  N1   C5   single  1.474  0.020  1.474
 V1A  N4   C5   single  1.449  0.020  1.449
 V1A  C5   C7   single  1.521  0.020  1.521
 V1A  C5   C6   single  1.523  0.020  1.523
 V1A  C6   H6   single  0.970  0.020  1.090
 V1A  C6   H7   single  0.970  0.020  1.090
 V1A  C6   H8   single  0.970  0.020  1.090
 V1A  C7   H9   single  0.970  0.020  1.090
 V1A  C7   H10  single  0.970  0.020  1.090
 V1A  C7   H11  single  0.970  0.020  1.090
 V1A  C8   H12  single  0.970  0.020  1.090
 V1A  C8   H13  single  0.970  0.020  1.090
 V1A  C8   H14  single  0.970  0.020  1.090
 V1A  C9   H15  single  0.970  0.020  1.090
 V1A  C9   H16  single  0.970  0.020  1.090
 V1A  C9   H17  single  0.970  0.020  1.090
 V1A  S3   S1   single  2.125  0.020  2.125
 V1A  S1   O3   double  1.448  0.020  1.448
 V1A  S1   C10  single  1.773  0.020  1.773
 V1A  S1   O2   double  1.452  0.020  1.452
 V1A  C10  H1   single  0.970  0.020  1.090
 V1A  C10  H2   single  0.970  0.020  1.090
 V1A  C10  H3   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
 V1A  C5   N1   C2   112.78  3.000
 V1A  C5   N1   O1   123.81  3.000
 V1A  C2   N1   O1   123.37  3.000
 V1A  C9   C2   C8   111.52  3.000
 V1A  C9   C2   C3   112.41  3.000
 V1A  C8   C2   C3   112.73  3.000
 V1A  C3   C2   N1    96.90  3.000
 V1A  C9   C2   N1   111.35  3.000
 V1A  C8   C2   N1   111.13  3.000
 V1A  N4   C3   S3   124.93  3.000
 V1A  N4   C3   C2   117.29  3.000
 V1A  S3   C3   C2   117.76  3.000
 V1A  S1   S3   C3   102.61  3.000
 V1A  C5   N4   C3   110.01  3.000
 V1A  C7   C5   C6   111.81  3.000
 V1A  C6   C5   N4   109.80  3.000
 V1A  C7   C5   N4   110.56  3.000
 V1A  C6   C5   N1   110.57  3.000
 V1A  C7   C5   N1   110.76  3.000
 V1A  N4   C5   N1   103.00  3.000
 V1A  H8   C6   H7   108.26  3.000
 V1A  H8   C6   H6   108.62  3.000
 V1A  H7   C6   H6   108.45  3.000
 V1A  H8   C6   C5   110.40  3.000
 V1A  H7   C6   C5   109.98  3.000
 V1A  H6   C6   C5   111.05  3.000
 V1A  H11  C7   H10  108.48  3.000
 V1A  H11  C7   H9   108.67  3.000
 V1A  H10  C7   H9   108.26  3.000
 V1A  H11  C7   C5   111.10  3.000
 V1A  H10  C7   C5   109.98  3.000
 V1A  H9   C7   C5   110.28  3.000
 V1A  H14  C8   H13  108.60  3.000
 V1A  H14  C8   H12  108.46  3.000
 V1A  H13  C8   H12  107.76  3.000
 V1A  H14  C8   C2   111.55  3.000
 V1A  H13  C8   C2   109.57  3.000
 V1A  H12  C8   C2   110.79  3.000
 V1A  H17  C9   H16  107.71  3.000
 V1A  H17  C9   H15  108.48  3.000
 V1A  H16  C9   H15  108.52  3.000
 V1A  H17  C9   C2   110.71  3.000
 V1A  H16  C9   C2   109.67  3.000
 V1A  H15  C9   C2   111.65  3.000
 V1A  O2   S1   C10  109.75  3.000
 V1A  O2   S1   O3   119.96  3.000
 V1A  C10  S1   O3   110.03  3.000
 V1A  O2   S1   S3   101.07  3.000
 V1A  C10  S1   S3   104.64  3.000
 V1A  O3   S1   S3   110.06  3.000
 V1A  H3   C10  H2   110.80  3.000
 V1A  H3   C10  H1   111.44  3.000
 V1A  H2   C10  H1   110.53  3.000
 V1A  H3   C10  S1   108.72  3.000
 V1A  H2   C10  S1   106.39  3.000
 V1A  H1   C10  S1   108.79  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
 V1A  Var_01  N4   C3   C2  N1    0.94  30.0  1
 V1A  Var_02  N4   C5   N1  C2    1.58  30.0  1
 V1A  Var_03  C5   N1   C2  C3   -1.49  30.0  1
 V1A  Var_04  H12  C8   C2  N1  177.56  30.0  3
 V1A  Var_05  H15  C9   C2  N1  -56.25  30.0  3
 V1A  Var_06  H9   C7   C5  N1   62.42  30.0  3
 V1A  Var_07  H6   C6   C5  N1   55.88  30.0  3
 V1A  Var_08  O3   S1   S3  C3  -50.21  30.0  3
 V1A  Var_09  H1   C10  S1  S3   56.66  30.0  3

