# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 05:56:48 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (4S,6S)-6-methyl-4-(methylamino)-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: CN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[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
 MTS  MTS  '(4S,6S)-6-methyl-4-(methylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide'  ligand  32  18  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MTS
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
 MTS  S1    S  S2    0   0.388  -1.5297  -0.1587   0.7695
 MTS  C2    C  CR5   0  -0.442  -0.1035   0.0223   1.6992
 MTS  C3    C  CR15  0  -0.154   1.0315   0.1035   0.9544
 MTS  C4    C  CR5   0   0.318   0.7578   0.0172  -0.4350
 MTS  C5    C  CH1   0  -0.131   1.8090   0.1301  -1.5055
 MTS  C6    C  CH2   0  -0.487   1.2788  -0.3020  -2.8785
 MTS  C7    C  CH1   0  -0.445  -0.0391   0.3619  -3.2827
 MTS  S8    S  S     0   1.245  -1.3396  -0.3115  -2.2359
 MTS  C9    C  CR5   0  -0.549  -0.5848  -0.1246  -0.6567
 MTS  S10   S  S     0   1.375  -0.2257   0.0634   3.4493
 MTS  O11   O  OS    0  -0.645  -1.5918  -0.3403   3.7437
 MTS  O12   O  OS    0  -0.646   0.8818  -0.6750   4.0273
 MTS  N13   N  NC2   0  -0.880   0.0661   1.6484   3.7626
 MTS  N14   N  NH1   0  -0.587   2.9991  -0.5722  -1.0750
 MTS  C15   C  CH3   0  -0.665  -0.0281   1.8808  -3.2288
 MTS  O16   O  OS    0  -0.654  -2.5372   0.5227  -2.2551
 MTS  O17   O  OS    0  -0.654  -1.4963  -1.7357  -2.5132
 MTS  C18   C  CH3   0  -0.528   4.1906  -0.2595  -1.8412
 MTS  H3    H  HCR5  0   0.302   2.0251   0.2215   1.3614
 MTS  H5    H  HCH1  0   0.275   2.0806   1.1919  -1.5609
 MTS  H61   H  HCH2  0   0.289   2.0145  -0.0482  -3.6440
 MTS  H62   H  HCH2  0   0.273   1.1727  -1.3898  -2.9049
 MTS  H7    H  HCH1  0   0.340  -0.3221   0.0247  -4.2845
 MTS  HN31  H  HNC2  0   0.428   0.4011   1.7926   4.7103
 MTS  HN32  H  HNC2  0   0.422  -0.7249   2.2509   3.5610
 MTS  HN4   H  HNH1  0   0.353   2.8300  -1.5710  -1.0888
 MTS  H151  H  HCH3  0   0.268  -0.9499   2.2996  -3.6258
 MTS  H152  H  HCH3  0   0.247   0.1160   2.2687  -2.2204
 MTS  H153  H  HCH3  0   0.267   0.7954   2.2443  -3.8431
 MTS  H181  H  HCH3  0   0.242   5.0347  -0.8112  -1.4296
 MTS  H182  H  HCH3  0   0.206   4.1294  -0.4945  -2.9102
 MTS  H183  H  HCH3  0   0.230   4.4144   0.8047  -1.7490

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
 MTS  S1   C2    aromatic  1.712  0.020  1.712
 MTS  S1   C9    aromatic  1.711  0.020  1.711
 MTS  C2   C3    aromatic  1.360  0.020  1.360
 MTS  C2   S10   single    1.755  0.020  1.755
 MTS  C3   C4    aromatic  1.419  0.020  1.419
 MTS  C3   H3    single    0.930  0.020  1.080
 MTS  C4   C5    single    1.505  0.020  1.505
 MTS  C4   C9    aromatic  1.368  0.020  1.368
 MTS  C5   C6    single    1.534  0.020  1.534
 MTS  C5   N14   single    1.447  0.020  1.447
 MTS  C5   H5    single    0.970  0.020  1.090
 MTS  C6   C7    single    1.530  0.020  1.530
 MTS  C6   H61   single    0.970  0.020  1.090
 MTS  C6   H62   single    0.970  0.020  1.090
 MTS  C7   S8    single    1.800  0.020  1.800
 MTS  C7   C15   single    1.520  0.020  1.520
 MTS  C7   H7    single    0.970  0.020  1.090
 MTS  S8   C9    single    1.760  0.020  1.760
 MTS  S8   O16   double    1.460  0.020  1.460
 MTS  S8   O17   double    1.459  0.020  1.459
 MTS  S10  O11   double    1.455  0.020  1.455
 MTS  S10  O12   double    1.451  0.020  1.451
 MTS  S10  N13   single    1.642  0.020  1.642
 MTS  N13  HN31  single    0.890  0.020  1.040
 MTS  N13  HN32  single    0.890  0.020  1.040
 MTS  N14  C18   single    1.451  0.020  1.451
 MTS  N14  HN4   single    0.890  0.020  1.040
 MTS  C15  H151  single    0.970  0.020  1.090
 MTS  C15  H152  single    0.970  0.020  1.090
 MTS  C15  H153  single    0.970  0.020  1.090
 MTS  C18  H181  single    0.970  0.020  1.090
 MTS  C18  H182  single    0.970  0.020  1.090
 MTS  C18  H183  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
 MTS  C9    S1   C2     89.46  3.000
 MTS  S10   C2   C3    127.08  3.000
 MTS  S10   C2   S1    119.09  3.000
 MTS  C3    C2   S1    113.83  3.000
 MTS  H3    C3   C4    123.58  3.000
 MTS  H3    C3   C2    124.60  3.000
 MTS  C4    C3   C2    111.82  3.000
 MTS  C9    C4   C5    125.32  3.000
 MTS  C9    C4   C3    110.75  3.000
 MTS  C5    C4   C3    123.88  3.000
 MTS  H5    C5   N14   106.32  3.000
 MTS  H5    C5   C6    108.23  3.000
 MTS  N14   C5   C6    114.44  3.000
 MTS  H5    C5   C4    106.35  3.000
 MTS  N14   C5   C4    109.05  3.000
 MTS  C6    C5   C4    111.98  3.000
 MTS  H62   C6   H61   106.25  3.000
 MTS  H62   C6   C7    109.98  3.000
 MTS  H61   C6   C7    107.12  3.000
 MTS  H62   C6   C5    109.60  3.000
 MTS  H61   C6   C5    109.23  3.000
 MTS  C7    C6   C5    114.33  3.000
 MTS  H7    C7   C15   110.02  3.000
 MTS  H7    C7   S8    103.31  3.000
 MTS  C15   C7   S8    111.00  3.000
 MTS  H7    C7   C6    109.33  3.000
 MTS  C15   C7   C6    114.71  3.000
 MTS  S8    C7   C6    107.84  3.000
 MTS  O17   S8   O16   117.85  3.000
 MTS  O17   S8   C9    108.67  3.000
 MTS  O16   S8   C9    107.63  3.000
 MTS  O17   S8   C7    109.40  3.000
 MTS  O16   S8   C7    111.79  3.000
 MTS  C9    S8   C7     99.92  3.000
 MTS  S8    C9   C4    125.25  3.000
 MTS  S8    C9   S1    120.59  3.000
 MTS  C4    C9   S1    114.14  3.000
 MTS  N13   S10  O12   106.24  3.000
 MTS  N13   S10  O11   113.34  3.000
 MTS  O12   S10  O11   119.67  3.000
 MTS  N13   S10  C2    101.57  3.000
 MTS  O12   S10  C2    109.40  3.000
 MTS  O11   S10  C2    105.11  3.000
 MTS  HN32  N13  HN31  111.00  3.000
 MTS  HN32  N13  S10   113.38  3.000
 MTS  HN31  N13  S10   111.95  3.000
 MTS  HN4   N14  C18   110.02  3.000
 MTS  HN4   N14  C5    109.70  3.000
 MTS  C18   N14  C5    114.43  3.000
 MTS  H153  C15  H152  107.63  3.000
 MTS  H153  C15  H151  107.83  3.000
 MTS  H152  C15  H151  108.23  3.000
 MTS  H153  C15  C7    108.59  3.000
 MTS  H152  C15  C7    112.92  3.000
 MTS  H151  C15  C7    111.45  3.000
 MTS  H183  C18  H182  107.64  3.000
 MTS  H183  C18  H181  107.64  3.000
 MTS  H182  C18  H181  107.65  3.000
 MTS  H183  C18  N14   109.51  3.000
 MTS  H182  C18  N14   115.03  3.000
 MTS  H181  C18  N14   109.13  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
 MTS  CONST_01  C4    C3   C2   S1     0.00   0.0  0
 MTS  CONST_02  C3    C4   C9   S1     0.00   0.0  0
 MTS  CONST_03  C4    C9   S1   C2     0.00   0.0  0
 MTS  CONST_04  C9    C4   C3   C2     0.00   0.0  0
 MTS  CONST_05  C9    S1   C2   C3     0.00   0.0  0
 MTS  CONST_06  S10   C2   C3   C4   180.00   0.0  0
 MTS  CONST_07  S10   C2   S1   C9   180.00   0.0  0
 MTS  CONST_08  H3    C3   C2   S1   180.00   0.0  0
 MTS  Var_01    C7    S8   C9   S1   161.35  30.0  1
 MTS  Var_02    O11   S10  C2   S1    10.89  30.0  2
 MTS  Var_03    HN31  N13  S10  C2  -156.96  30.0  3
 MTS  Var_04    H181  C18  N14  C5   178.48  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
 MTS  chir_01  C5  C4  C6   N14  positiv
 MTS  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
 MTS  plan-1  S1   0.020
 MTS  plan-1  C2   0.020
 MTS  plan-1  C3   0.020
 MTS  plan-1  C4   0.020
 MTS  plan-1  C5   0.020
 MTS  plan-1  S8   0.020
 MTS  plan-1  C9   0.020
 MTS  plan-1  S10  0.020
 MTS  plan-1  H3   0.020

