# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 18:56:31 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (4S,6S)-4-amino-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1C[C@H](N)c2cc(sc2[S]1(=O)=O)[S](N)(=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
 PTS  PTS  '(4S,6S)-4-amino-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide'  ligand  29  17  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PTS
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
 PTS  S1    S  S2    0   0.380   1.3163  -0.0471  -0.6353
 PTS  C2    C  CR5   0  -0.425  -0.0740   0.0105  -1.6337
 PTS  C3    C  CR15  0  -0.183  -1.2447  -0.0160  -0.9428
 PTS  C4    C  CR5   0   0.299  -1.0345  -0.0897   0.4615
 PTS  C5    C  CH1   0  -0.158  -2.1484  -0.0885   1.4863
 PTS  C6    C  CH2   0  -0.469  -1.6436  -0.4411   2.8847
 PTS  C7    C  CH1   0  -0.452  -0.4028   0.3318   3.3322
 PTS  S8    S  S     0   1.246   0.9938  -0.2458   2.3562
 PTS  C9    C  CR5   0  -0.530   0.3025  -0.1148   0.7434
 PTS  S10   S  S     0   1.373   0.1073   0.1119  -3.3771
 PTS  O11   O  OS    0  -0.653   1.3413  -0.5656  -3.7330
 PTS  O12   O  OS    0  -0.631  -1.1541  -0.3241  -3.9484
 PTS  N13   N  NC2   0  -0.880   0.3875   1.7177  -3.5810
 PTS  N14   N  NH2   0  -0.776  -3.2576  -0.9610   1.1599
 PTS  C15   C  CH3   0  -0.664  -0.5327   1.8438   3.2588
 PTS  O16   O  OS    0  -0.654   2.1239   0.6751   2.4268
 PTS  O17   O  OS    0  -0.654   1.2400  -1.6538   2.6498
 PTS  H3    H  HCR5  0   0.302  -2.2187   0.0208  -1.4101
 PTS  H5    H  HCH1  0   0.279  -2.5455   0.9316   1.5081
 PTS  H61   H  HCH2  0   0.272  -1.4536  -1.5158   2.9467
 PTS  H62   H  HCH2  0   0.290  -2.4393  -0.2313   3.6010
 PTS  H7    H  HCH1  0   0.341  -0.1407   0.0289   4.3505
 PTS  HN31  H  HNC2  0   0.428   0.9204   1.9080  -4.4244
 PTS  HN32  H  HNC2  0   0.423  -0.4562   2.2807  -3.5512
 PTS  HN41  H  HNH2  0   0.364  -3.7391  -0.6445   0.3288
 PTS  HN42  H  HNH2  0   0.352  -2.9291  -1.9004   0.9726
 PTS  H151  H  HCH3  0   0.267   0.3362   2.3388   3.6863
 PTS  H152  H  HCH3  0   0.247  -0.6674   2.2101   2.2409
 PTS  H153  H  HCH3  0   0.267  -1.4059   2.1453   3.8370

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
 PTS  S1   C2    aromatic  1.713  0.020  1.713
 PTS  S1   C9    aromatic  1.713  0.020  1.713
 PTS  C2   C3    aromatic  1.360  0.020  1.360
 PTS  C2   S10   single    1.756  0.020  1.756
 PTS  C3   C4    aromatic  1.422  0.020  1.422
 PTS  C3   H3    single    0.930  0.020  1.080
 PTS  C4   C5    single    1.514  0.020  1.514
 PTS  C4   C9    aromatic  1.367  0.020  1.367
 PTS  C5   C6    single    1.528  0.020  1.528
 PTS  C5   N14   single    1.448  0.020  1.448
 PTS  C5   H5    single    0.970  0.020  1.090
 PTS  C6   C7    single    1.529  0.020  1.529
 PTS  C6   H61   single    0.970  0.020  1.090
 PTS  C6   H62   single    0.970  0.020  1.090
 PTS  C7   S8    single    1.799  0.020  1.799
 PTS  C7   C15   single    1.519  0.020  1.519
 PTS  C7   H7    single    0.970  0.020  1.090
 PTS  S8   C9    single    1.760  0.020  1.760
 PTS  S8   O16   double    1.460  0.020  1.460
 PTS  S8   O17   double    1.459  0.020  1.459
 PTS  S10  O11   double    1.452  0.020  1.452
 PTS  S10  O12   double    1.452  0.020  1.452
 PTS  S10  N13   single    1.643  0.020  1.643
 PTS  N13  HN31  single    0.890  0.020  1.040
 PTS  N13  HN32  single    0.890  0.020  1.040
 PTS  N14  HN41  single    0.890  0.020  1.040
 PTS  N14  HN42  single    0.890  0.020  1.040
 PTS  C15  H151  single    0.970  0.020  1.090
 PTS  C15  H152  single    0.970  0.020  1.090
 PTS  C15  H153  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
 PTS  C9    S1   C2     89.43  3.000
 PTS  S10   C2   C3    126.49  3.000
 PTS  S10   C2   S1    119.80  3.000
 PTS  C3    C2   S1    113.71  3.000
 PTS  H3    C3   C4    124.19  3.000
 PTS  H3    C3   C2    123.74  3.000
 PTS  C4    C3   C2    112.06  3.000
 PTS  C9    C4   C5    125.47  3.000
 PTS  C9    C4   C3    110.45  3.000
 PTS  C5    C4   C3    124.04  3.000
 PTS  H5    C5   N14   106.74  3.000
 PTS  H5    C5   C6    108.45  3.000
 PTS  N14   C5   C6    108.68  3.000
 PTS  H5    C5   C4    106.32  3.000
 PTS  N14   C5   C4    114.24  3.000
 PTS  C6    C5   C4    112.11  3.000
 PTS  H62   C6   H61   106.18  3.000
 PTS  H62   C6   C7    107.61  3.000
 PTS  H61   C6   C7    109.84  3.000
 PTS  H62   C6   C5    108.39  3.000
 PTS  H61   C6   C5    109.64  3.000
 PTS  C7    C6   C5    114.80  3.000
 PTS  H7    C7   C15   109.93  3.000
 PTS  H7    C7   S8    103.30  3.000
 PTS  C15   C7   S8    111.08  3.000
 PTS  H7    C7   C6    109.08  3.000
 PTS  C15   C7   C6    114.81  3.000
 PTS  S8    C7   C6    108.00  3.000
 PTS  O17   S8   O16   117.93  3.000
 PTS  O17   S8   C9    108.82  3.000
 PTS  O16   S8   C9    107.55  3.000
 PTS  O17   S8   C7    109.37  3.000
 PTS  O16   S8   C7    111.86  3.000
 PTS  C9    S8   C7     99.69  3.000
 PTS  S8    C9   C4    125.09  3.000
 PTS  S8    C9   S1    120.54  3.000
 PTS  C4    C9   S1    114.35  3.000
 PTS  N13   S10  O12   113.14  3.000
 PTS  N13   S10  O11   106.30  3.000
 PTS  O12   S10  O11   120.12  3.000
 PTS  N13   S10  C2    101.38  3.000
 PTS  O12   S10  C2    106.48  3.000
 PTS  O11   S10  C2    107.71  3.000
 PTS  HN32  N13  HN31  110.90  3.000
 PTS  HN32  N13  S10   113.38  3.000
 PTS  HN31  N13  S10   112.06  3.000
 PTS  HN42  N14  HN41  107.03  3.000
 PTS  HN42  N14  C5    110.61  3.000
 PTS  HN41  N14  C5    111.18  3.000
 PTS  H153  C15  H152  107.66  3.000
 PTS  H153  C15  H151  107.79  3.000
 PTS  H152  C15  H151  108.23  3.000
 PTS  H153  C15  C7    108.55  3.000
 PTS  H152  C15  C7    112.96  3.000
 PTS  H151  C15  C7    111.45  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
 PTS  CONST_01  C4    C3   C2   S1    0.00   0.0  0
 PTS  CONST_02  C3    C4   C9   S1    0.00   0.0  0
 PTS  CONST_03  C4    C9   S1   C2    0.00   0.0  0
 PTS  CONST_04  C9    C4   C3   C2    0.00   0.0  0
 PTS  CONST_05  C9    S1   C2   C3    0.00   0.0  0
 PTS  CONST_06  S10   C2   C3   C4  180.00   0.0  0
 PTS  CONST_07  S10   C2   S1   C9  180.00   0.0  0
 PTS  CONST_08  H3    C3   C2   S1  180.00   0.0  0
 PTS  Var_01    C7    S8   C9   S1  160.05  30.0  1
 PTS  Var_02    O11   S10  C2   S1   30.28  30.0  2
 PTS  Var_03    HN31  N13  S10  C2  153.84  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
 PTS  chir_01  C5  C4  C6   N14  positiv
 PTS  chir_02  C7  S8  C15  C6   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
 PTS  plan-1  S1   0.020
 PTS  plan-1  C2   0.020
 PTS  plan-1  C3   0.020
 PTS  plan-1  C4   0.020
 PTS  plan-1  C5   0.020
 PTS  plan-1  S8   0.020
 PTS  plan-1  C9   0.020
 PTS  plan-1  S10  0.020
 PTS  plan-1  H3   0.020

