# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 23:48:50 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: [(3aR,5aS,8aS,8bS)-7,7-dimethyl-2,2-dioxidotetrahydro-5aH-[1,3,2]dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]methyl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)O[C@H]2[C@@H]3O[S](=O)(=O)O[C@@H]3CO[C@@]2(CO[S](N)(=O)=O)O1
#
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
 SMS  SMS  '[(3aR,5aS,8aS,8bS)-7,7-dimethyl-2,2-dioxidotetrahydro-5aH-[1,3,2]dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]methyl sulfamate'  ligand  37  22  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SMS
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
 SMS  S2    S  S     0   1.582  -1.5294  -0.0517  -3.7496
 SMS  N1    N  NC2   0  -0.898  -2.8993   0.2957  -2.9301
 SMS  O10   O  OS    0  -0.632  -1.2365   0.8796  -4.8119
 SMS  O9    O  OS    0  -0.653  -1.5456  -1.4733  -4.0108
 SMS  O8    O  OC2   0  -0.579  -0.4137   0.2891  -2.6595
 SMS  C1    C  CH2   0  -0.199  -0.3377  -0.5231  -1.4880
 SMS  C2    C  CR5   0   0.454   0.4364   0.2673  -0.4410
 SMS  C3    C  CR15  0  -0.080   0.7881  -0.6594   0.7442
 SMS  C4    C  CH1   0  -0.044   0.7960   0.0207   2.1284
 SMS  C5    C  CH1   0  -0.026   0.0740   1.3675   2.2261
 SMS  C6    C  CH2   0  -0.242   0.1232   2.1513   0.9437
 SMS  O3    O  O2    0  -0.478  -0.3339   1.3696  -0.1342
 SMS  O5    O  OC2   0  -0.573  -1.2962   1.0231   2.5152
 SMS  S1    S  S     0   1.649  -1.4256  -0.4031   3.2219
 SMS  O7    O  OS    0  -0.604  -2.2353  -1.2450   2.3838
 SMS  O6    O  OS    0  -0.596  -1.7421  -0.2686   4.6144
 SMS  O4    O  OC2   0  -0.566   0.1241  -0.7978   3.0989
 SMS  O2    O  O     0  -0.495   2.0534  -1.1410   0.3944
 SMS  C7    C  CR5   0   0.450   2.7048  -0.2196  -0.4738
 SMS  C9    C  CH3   0  -0.663   3.7769   0.5655   0.2611
 SMS  C8    C  CH3   0  -0.667   3.2772  -0.9873  -1.6496
 SMS  O1    O  O     0  -0.507   1.6911   0.6718  -0.9060
 SMS  HN11  H  HNC2  0   0.431  -3.6950  -0.2505  -3.2385
 SMS  HN12  H  HNC2  0   0.427  -3.1146   1.2851  -2.8798
 SMS  HC11  H  HCH2  0   0.273   0.1726  -1.4611  -1.7160
 SMS  HC12  H  HCH2  0   0.272  -1.3336  -0.7541  -1.1004
 SMS  HC3   H  HCR5  0   0.300   0.1001  -1.5099   0.7779
 SMS  HC4   H  HCH1  0   0.334   1.8209   0.1216   2.4830
 SMS  HC5   H  HCH1  0   0.321   0.4739   1.9598   3.0517
 SMS  HC61  H  HCH2  0   0.295  -0.5267   3.0234   1.0032
 SMS  HC62  H  HCH2  0   0.260   1.1441   2.5178   0.7954
 SMS  HC91  H  HCH3  0   0.246   4.5409  -0.1082   0.6477
 SMS  HC92  H  HCH3  0   0.248   4.2622   1.2683  -0.4157
 SMS  HC93  H  HCH3  0   0.232   3.3695   1.1339   1.0988
 SMS  HC81  H  HCH3  0   0.243   3.7834  -0.3074  -2.3341
 SMS  HC82  H  HCH3  0   0.244   4.0075  -1.7195  -1.3059
 SMS  HC83  H  HCH3  0   0.243   2.4992  -1.5151  -2.2018

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
 SMS  S2  N1    single  1.634  0.020  1.634
 SMS  S2  O10   deloc   1.443  0.020  1.443
 SMS  S2  O9    deloc   1.446  0.020  1.446
 SMS  S2  O8    single  1.597  0.020  1.597
 SMS  N1  HN11  single  0.890  0.020  1.040
 SMS  N1  HN12  single  0.890  0.020  1.040
 SMS  O8  C1    single  1.428  0.020  1.428
 SMS  C1  C2    single  1.523  0.020  1.523
 SMS  C1  HC11  single  0.970  0.020  1.090
 SMS  C1  HC12  single  0.970  0.020  1.090
 SMS  C2  C3    single  1.545  0.020  1.545
 SMS  C2  O3    single  1.379  0.020  1.379
 SMS  C2  O1    single  1.398  0.020  1.398
 SMS  C3  C4    single  1.542  0.020  1.542
 SMS  C3  O2    single  1.398  0.020  1.398
 SMS  C3  HC3   single  0.970  0.020  1.090
 SMS  C4  C5    single  1.531  0.020  1.531
 SMS  C4  O4    single  1.436  0.020  1.436
 SMS  C4  HC4   single  0.970  0.020  1.090
 SMS  C5  C6    single  1.504  0.020  1.504
 SMS  C5  O5    single  1.442  0.020  1.442
 SMS  C5  HC5   single  0.970  0.020  1.090
 SMS  C6  O3    single  1.408  0.020  1.408
 SMS  C6  HC61  single  0.970  0.020  1.090
 SMS  C6  HC62  single  0.970  0.020  1.090
 SMS  O5  S1    single  1.597  0.020  1.597
 SMS  S1  O7    double  1.438  0.020  1.438
 SMS  S1  O6    double  1.434  0.020  1.434
 SMS  S1  O4    single  1.604  0.020  1.604
 SMS  O2  C7    single  1.424  0.020  1.424
 SMS  C7  C9    single  1.518  0.020  1.518
 SMS  C7  C8    single  1.516  0.020  1.516
 SMS  C7  O1    single  1.417  0.020  1.417
 SMS  C9  HC91  single  0.970  0.020  1.090
 SMS  C9  HC92  single  0.970  0.020  1.090
 SMS  C9  HC93  single  0.970  0.020  1.090
 SMS  C8  HC81  single  0.970  0.020  1.090
 SMS  C8  HC82  single  0.970  0.020  1.090
 SMS  C8  HC83  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
 SMS  O8    S2  O9    109.95  3.000
 SMS  O8    S2  O10   102.89  3.000
 SMS  O9    S2  O10   120.27  3.000
 SMS  O8    S2  N1    101.43  3.000
 SMS  O9    S2  N1    106.88  3.000
 SMS  O10   S2  N1    113.72  3.000
 SMS  HN12  N1  HN11  111.99  3.000
 SMS  HN12  N1  S2    114.23  3.000
 SMS  HN11  N1  S2    113.03  3.000
 SMS  C1    O8  S2    118.43  3.000
 SMS  HC12  C1  HC11  108.55  3.000
 SMS  HC12  C1  C2    109.20  3.000
 SMS  HC11  C1  C2    110.60  3.000
 SMS  HC12  C1  O8    111.26  3.000
 SMS  HC11  C1  O8    110.02  3.000
 SMS  C2    C1  O8    107.21  3.000
 SMS  O1    C2  O3    110.12  3.000
 SMS  O1    C2  C3    102.97  3.000
 SMS  O3    C2  C3    115.84  3.000
 SMS  O1    C2  C1    112.19  3.000
 SMS  O3    C2  C1    106.48  3.000
 SMS  C3    C2  C1    109.37  3.000
 SMS  HC3   C3  O2    107.99  3.000
 SMS  HC3   C3  C4    108.56  3.000
 SMS  O2    C3  C4    111.83  3.000
 SMS  HC3   C3  C2    110.28  3.000
 SMS  O2    C3  C2    102.75  3.000
 SMS  C4    C3  C2    115.16  3.000
 SMS  HC4   C4  O4    105.84  3.000
 SMS  HC4   C4  C5    109.96  3.000
 SMS  O4    C4  C5    103.74  3.000
 SMS  HC4   C4  C3    109.75  3.000
 SMS  O4    C4  C3    110.66  3.000
 SMS  C5    C4  C3    116.28  3.000
 SMS  HC5   C5  O5    109.02  3.000
 SMS  HC5   C5  C6    110.49  3.000
 SMS  O5    C5  C6    109.06  3.000
 SMS  HC5   C5  C4    110.65  3.000
 SMS  O5    C5  C4    104.52  3.000
 SMS  C6    C5  C4    112.87  3.000
 SMS  HC62  C6  HC61  107.20  3.000
 SMS  HC62  C6  O3    112.64  3.000
 SMS  HC61  C6  O3    107.02  3.000
 SMS  HC62  C6  C5    108.69  3.000
 SMS  HC61  C6  C5    110.56  3.000
 SMS  O3    C6  C5    110.67  3.000
 SMS  C6    O3  C2    115.64  3.000
 SMS  S1    O5  C5    112.27  3.000
 SMS  O4    S1  O6    108.10  3.000
 SMS  O4    S1  O7    110.82  3.000
 SMS  O6    S1  O7    119.77  3.000
 SMS  O4    S1  O5     96.18  3.000
 SMS  O6    S1  O5    111.33  3.000
 SMS  O7    S1  O5    108.10  3.000
 SMS  S1    O4  C4    111.31  3.000
 SMS  C7    O2  C3    110.10  3.000
 SMS  O1    C7  C8    110.60  3.000
 SMS  O1    C7  C9    109.11  3.000
 SMS  C8    C7  C9    111.74  3.000
 SMS  O1    C7  O2    105.41  3.000
 SMS  C8    C7  O2    108.53  3.000
 SMS  C9    C7  O2    111.26  3.000
 SMS  HC93  C9  HC92  107.88  3.000
 SMS  HC93  C9  HC91  108.15  3.000
 SMS  HC92  C9  HC91  107.87  3.000
 SMS  HC93  C9  C7    112.16  3.000
 SMS  HC92  C9  C7    110.32  3.000
 SMS  HC91  C9  C7    110.31  3.000
 SMS  HC83  C8  HC82  108.22  3.000
 SMS  HC83  C8  HC81  108.38  3.000
 SMS  HC82  C8  HC81  107.82  3.000
 SMS  HC83  C8  C7    111.62  3.000
 SMS  HC82  C8  C7    110.40  3.000
 SMS  HC81  C8  C7    110.28  3.000
 SMS  C7    O1  C2    111.01  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
 SMS  Var_01  C5    C6  O3  C2    -64.64  30.0  1
 SMS  Var_02  O2    C7  O1  C2     -5.35  30.0  1
 SMS  Var_03  O1    C7  O2  C3    -13.91  30.0  1
 SMS  Var_04  O5    S1  O4  C4    -17.17  30.0  1
 SMS  Var_05  O4    S1  O5  C5     -5.75  30.0  1
 SMS  Var_06  HC91  C9  C7  O2     61.16  30.0  3
 SMS  Var_07  HC81  C8  C7  O2    179.99  30.0  3
 SMS  Var_08  C2    C1  O8  S2   -161.01  30.0  3
 SMS  Var_09  HN11  N1  S2  O10    98.60  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
 SMS  chir_01  C2  C3  O3  O1  negativ
 SMS  chir_02  C3  O2  C2  C4  positiv
 SMS  chir_03  C4  O4  C5  C3  positiv
 SMS  chir_04  C5  O5  C6  C4  positiv

