# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 01:16:38 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)N2C(=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O)CN4CCOCC4
#
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
 INL  INL  '2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide'  ligand  51  30  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_INL
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
 INL  S1    S  S     0   1.342  -0.0384   0.3251  -5.7044
 INL  O2    O  OS    0  -0.577   1.2813   0.7788  -6.1111
 INL  O3    O  OS    0  -0.614  -0.6478  -0.8215  -6.3498
 INL  N4    N  NC2   0  -0.942  -1.1632   1.5225  -5.7294
 INL  C5    C  CR5   0  -0.349   0.1082   0.0006  -3.9838
 INL  C6    C  CR15  0  -0.202  -0.7640  -0.6907  -3.2049
 INL  C7    C  CR5   0   0.212  -0.3205  -0.7554  -1.8550
 INL  C8    C  CR5   0  -0.445   0.8788  -0.0988  -1.7117
 INL  S9    S  S2    0   0.271   1.4887   0.5891  -3.1517
 INL  C10   C  C1    0  -0.325  -1.0034  -1.3317  -0.7329
 INL  C11   C  C     0   0.401  -0.6526  -1.0477   0.5363
 INL  N12   N  N     0  -0.757   0.4351  -0.2180   0.8160
 INL  S13   S  S     0   1.349   1.7558  -0.1922  -0.2254
 INL  O14   O  OS    0  -0.565   2.5036   1.0246   0.0057
 INL  O15   O  OS    0  -0.610   2.4505  -1.4612  -0.1488
 INL  C16   C  CH2   0  -0.386  -1.4387  -1.5742   1.7030
 INL  C17   C  CH2   0  -0.310  -2.3951  -0.8427   3.7956
 INL  C18   C  CH2   0  -0.227  -2.9853   0.3676   4.4922
 INL  O19   O  O2    0  -0.516  -4.1412   0.8331   3.8334
 INL  C20   C  CH2   0  -0.195  -3.8572   1.1646   2.4944
 INL  C21   C  CH2   0  -0.331  -3.2845  -0.0169   1.7345
 INL  N22   N  NT    0  -0.371  -2.1073  -0.5139   2.4156
 INL  C23   C  CR16  0  -0.380   1.3813  -0.4442   3.0423
 INL  C24   C  CR6   0   0.369   0.6984   0.3205   2.1169
 INL  C25   C  CR16  0  -0.279   0.2915   1.6158   2.4058
 INL  C26   C  CR16  0  -0.179   0.5617   2.1267   3.6597
 INL  C27   C  CR16  0  -0.431   1.2321   1.3718   4.6176
 INL  C28   C  CR6   0   0.457   1.6468   0.0796   4.3099
 INL  O29   O  O2    0  -0.498   2.3095  -0.7317   5.1523
 INL  C30   C  CH3   0  -0.472   2.6314  -0.2479   6.4389
 INL  HN41  H  HNC2  0   0.442  -1.6701   1.5483  -6.6081
 INL  HN42  H  HNC2  0   0.415  -0.7826   2.4363  -5.5083
 INL  H61   H  HCR5  0   0.291  -1.6873  -1.1246  -3.5611
 INL  H101  H  H     0   0.293  -1.8563  -1.9717  -0.9063
 INL  H161  H  HCH2  0   0.228  -2.1290  -2.3432   1.3251
 INL  H162  H  HCH2  0   0.227  -0.7581  -2.0829   2.3907
 INL  H172  H  HCH2  0   0.245  -1.4643  -1.1165   4.2991
 INL  H181  H  HCH2  0   0.270  -3.2726   0.1108   5.5128
 INL  H182  H  HCH2  0   0.231  -2.2223   1.1574   4.5401
 INL  H201  H  HCH2  0   0.210  -4.7916   1.4871   2.0327
 INL  H202  H  HCH2  0   0.247  -3.1478   2.0031   2.4467
 INL  H211  H  HCH2  0   0.266  -3.0173   0.3099   0.7267
 INL  H212  H  HCH2  0   0.186  -4.0561  -0.8004   1.6293
 INL  H231  H  HCR6  0   0.239   1.7128  -1.4457   2.7977
 INL  H251  H  HCR6  0   0.218  -0.2427   2.1941   1.6657
 INL  H261  H  HCR6  0   0.269   0.2464   3.1308   3.9097
 INL  H271  H  HCR6  0   0.289   1.4238   1.8082   5.5885
 INL  H301  H  HCH3  0   0.271   3.1641  -1.0479   6.9464
 INL  H302  H  HCH3  0   0.212   3.2777   0.6327   6.3932
 INL  H303  H  HCH3  0   0.265   1.7379   0.0013   7.0176
 INL  H171  H  HCH2  0   0.244  -3.0868  -1.6983   3.8850

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
 INL  S1   O2    double    1.454  0.020  1.454
 INL  S1   O3    double    1.450  0.020  1.450
 INL  S1   N4    single    1.643  0.020  1.643
 INL  S1   C5    single    1.757  0.020  1.757
 INL  N4   HN41  single    0.890  0.020  1.040
 INL  N4   HN42  single    0.890  0.020  1.040
 INL  C5   C6    aromatic  1.358  0.020  1.358
 INL  C5   S9    aromatic  1.716  0.020  1.716
 INL  C6   C7    aromatic  1.422  0.020  1.422
 INL  C6   H61   single    0.930  0.020  1.080
 INL  C7   C8    aromatic  1.375  0.020  1.375
 INL  C7   C10   single    1.434  0.020  1.434
 INL  C8   S9    aromatic  1.709  0.020  1.709
 INL  C8   S13   single    1.728  0.020  1.728
 INL  C10  C11   double    1.347  0.020  1.347
 INL  C10  H101  single    0.930  0.020  1.080
 INL  C11  N12   single    1.396  0.020  1.396
 INL  C11  C16   single    1.502  0.020  1.502
 INL  N12  S13   single    1.682  0.020  1.682
 INL  N12  C24   single    1.432  0.020  1.432
 INL  S13  O14   double    1.447  0.020  1.447
 INL  S13  O15   double    1.449  0.020  1.449
 INL  C16  N22   single    1.442  0.020  1.442
 INL  C16  H161  single    0.970  0.020  1.090
 INL  C16  H162  single    0.970  0.020  1.090
 INL  C17  C18   single    1.516  0.020  1.516
 INL  C17  N22   single    1.448  0.020  1.448
 INL  C17  H171  single    0.970  0.020  1.090
 INL  C17  H172  single    0.970  0.020  1.090
 INL  C18  O19   single    1.409  0.020  1.409
 INL  C18  H181  single    0.970  0.020  1.090
 INL  C18  H182  single    0.970  0.020  1.090
 INL  O19  C20   single    1.408  0.020  1.408
 INL  C20  C21   single    1.517  0.020  1.517
 INL  C20  H201  single    0.970  0.020  1.090
 INL  C20  H202  single    0.970  0.020  1.090
 INL  C21  N22   single    1.448  0.020  1.448
 INL  C21  H211  single    0.970  0.020  1.090
 INL  C21  H212  single    0.970  0.020  1.090
 INL  C23  C24   aromatic  1.381  0.020  1.381
 INL  C23  C28   aromatic  1.397  0.020  1.397
 INL  C23  H231  single    0.930  0.020  1.080
 INL  C24  C25   aromatic  1.388  0.020  1.388
 INL  C25  C26   aromatic  1.381  0.020  1.381
 INL  C25  H251  single    0.930  0.020  1.080
 INL  C26  C27   aromatic  1.392  0.020  1.392
 INL  C26  H261  single    0.930  0.020  1.080
 INL  C27  C28   aromatic  1.392  0.020  1.392
 INL  C27  H271  single    0.930  0.020  1.080
 INL  C28  O29   single    1.344  0.020  1.344
 INL  O29  C30   single    1.412  0.020  1.412
 INL  C30  H301  single    0.970  0.020  1.090
 INL  C30  H302  single    0.970  0.020  1.090
 INL  C30  H303  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
 INL  C5    S1   N4    101.92  3.000
 INL  C5    S1   O3    108.96  3.000
 INL  N4    S1   O3    106.37  3.000
 INL  C5    S1   O2    104.82  3.000
 INL  N4    S1   O2    112.94  3.000
 INL  O3    S1   O2    120.26  3.000
 INL  HN42  N4   HN41  110.69  3.000
 INL  HN42  N4   S1    113.36  3.000
 INL  HN41  N4   S1    111.94  3.000
 INL  S9    C5   C6    114.40  3.000
 INL  S9    C5   S1    118.60  3.000
 INL  C6    C5   S1    127.00  3.000
 INL  H61   C6   C7    124.13  3.000
 INL  H61   C6   C5    124.33  3.000
 INL  C7    C6   C5    111.54  3.000
 INL  C10   C7   C8    121.71  3.000
 INL  C10   C7   C6    127.75  3.000
 INL  C8    C7   C6    110.44  3.000
 INL  S13   C8   S9    124.44  3.000
 INL  S13   C8   C7    120.43  3.000
 INL  S9    C8   C7    114.57  3.000
 INL  C8    S9   C5     89.05  3.000
 INL  H101  C10  C11   118.80  3.000
 INL  H101  C10  C7    119.23  3.000
 INL  C11   C10  C7    121.89  3.000
 INL  C16   C11  N12   117.41  3.000
 INL  C16   C11  C10   121.44  3.000
 INL  N12   C11  C10   121.13  3.000
 INL  C24   N12  S13   114.35  3.000
 INL  C24   N12  C11   123.26  3.000
 INL  S13   N12  C11   119.78  3.000
 INL  O15   S13  O14   118.71  3.000
 INL  O15   S13  N12   109.29  3.000
 INL  O14   S13  N12   108.65  3.000
 INL  O15   S13  C8    109.64  3.000
 INL  O14   S13  C8    110.75  3.000
 INL  N12   S13  C8     97.75  3.000
 INL  H162  C16  H161  106.34  3.000
 INL  H162  C16  N22   108.66  3.000
 INL  H161  C16  N22   113.13  3.000
 INL  H162  C16  C11   109.02  3.000
 INL  H161  C16  C11   107.85  3.000
 INL  N22   C16  C11   111.64  3.000
 INL  H172  C17  H171  107.58  3.000
 INL  H172  C17  N22   109.07  3.000
 INL  H171  C17  N22   112.20  3.000
 INL  H172  C17  C18   108.66  3.000
 INL  H171  C17  C18   109.73  3.000
 INL  N22   C17  C18   109.52  3.000
 INL  H182  C18  H181  108.13  3.000
 INL  H182  C18  O19   110.63  3.000
 INL  H181  C18  O19   107.40  3.000
 INL  H182  C18  C17   108.87  3.000
 INL  H181  C18  C17   110.14  3.000
 INL  O19   C18  C17   111.60  3.000
 INL  C20   O19  C18   110.90  3.000
 INL  H202  C20  H201  107.99  3.000
 INL  H202  C20  C21   109.19  3.000
 INL  H201  C20  C21   109.97  3.000
 INL  H202  C20  O19   110.54  3.000
 INL  H201  C20  O19   107.41  3.000
 INL  C21   C20  O19   111.66  3.000
 INL  H212  C21  H211  107.16  3.000
 INL  H212  C21  N22   111.67  3.000
 INL  H211  C21  N22   109.74  3.000
 INL  H212  C21  C20   109.66  3.000
 INL  H211  C21  C20   108.75  3.000
 INL  N22   C21  C20   109.79  3.000
 INL  C21   N22  C17   111.39  3.000
 INL  C21   N22  C16   113.39  3.000
 INL  C17   N22  C16   113.35  3.000
 INL  H231  C23  C28   119.57  3.000
 INL  H231  C23  C24   120.80  3.000
 INL  C28   C23  C24   119.62  3.000
 INL  C25   C24  C23   121.48  3.000
 INL  C25   C24  N12   119.08  3.000
 INL  C23   C24  N12   119.42  3.000
 INL  H251  C25  C26   121.38  3.000
 INL  H251  C25  C24   120.12  3.000
 INL  C26   C25  C24   118.49  3.000
 INL  H261  C26  C27   119.00  3.000
 INL  H261  C26  C25   119.76  3.000
 INL  C27   C26  C25   121.24  3.000
 INL  H271  C27  C28   121.36  3.000
 INL  H271  C27  C26   118.97  3.000
 INL  C28   C27  C26   119.67  3.000
 INL  O29   C28  C27   124.67  3.000
 INL  O29   C28  C23   115.85  3.000
 INL  C27   C28  C23   119.48  3.000
 INL  C30   O29  C28   118.47  3.000
 INL  H303  C30  H302  108.77  3.000
 INL  H303  C30  H301  108.73  3.000
 INL  H302  C30  H301  108.83  3.000
 INL  H303  C30  O29   111.97  3.000
 INL  H302  C30  O29   111.88  3.000
 INL  H301  C30  O29   106.56  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
 INL  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 INL  CONST_02  C7    C8   S9   C5      0.00   0.0  0
 INL  CONST_03  C8    S9   C5   C6      0.00   0.0  0
 INL  CONST_04  S9    C8   C7   C6      0.00   0.0  0
 INL  CONST_05  S9    C5   C6   C7      0.00   0.0  0
 INL  CONST_06  C26   C25  C24  C23     0.00   0.0  0
 INL  CONST_07  C26   C27  C28  C23     0.00   0.0  0
 INL  CONST_08  C27   C28  C23  C24     0.00   0.0  0
 INL  CONST_09  C27   C26  C25  C24     0.00   0.0  0
 INL  CONST_10  C28   C23  C24  C25     0.00   0.0  0
 INL  CONST_11  C28   C27  C26  C25     0.00   0.0  0
 INL  CONST_12  C28   C23  C24  N12   180.00   0.0  0
 INL  CONST_13  C26   C25  C24  N12   180.00   0.0  0
 INL  CONST_14  C7    C6   C5   S1    180.00   0.0  0
 INL  CONST_15  C8    S9   C5   S1    180.00   0.0  0
 INL  CONST_16  O29   C28  C23  C24   180.00   0.0  0
 INL  CONST_17  O29   C28  C27  C26   180.00   0.0  0
 INL  CONST_18  H61   C6   C7   C8    180.00   0.0  0
 INL  CONST_19  H231  C23  C24  N12     0.00   0.0  0
 INL  CONST_20  H251  C25  C24  N12     0.00   0.0  0
 INL  CONST_21  H271  C27  C28  C23   180.00   0.0  0
 INL  CONST_22  H261  C26  C25  C24   180.00   0.0  0
 INL  Var_01    C11   C10  C7   C6   -163.11  30.0  1
 INL  Var_02    N12   S13  C8   C7    -35.45  30.0  1
 INL  Var_03    N12   C11  C10  C7     -2.75  30.0  1
 INL  Var_04    C11   N12  S13  C8     45.53  30.0  1
 INL  Var_05    S13   N12  C11  C10   -31.67  30.0  1
 INL  Var_06    C23   C24  N12  C11    83.77  30.0  2
 INL  Var_07    C20   C21  N22  C17    55.26  30.0  1
 INL  Var_08    C21   N22  C17  C18   -55.56  30.0  1
 INL  Var_09    C21   C20  O19  C18    57.67  30.0  1
 INL  Var_10    N22   C17  C18  O19    56.74  30.0  1
 INL  Var_11    N22   C21  C20  O19   -56.00  30.0  1
 INL  Var_12    N22   C16  C11  C10  -112.81  30.0  3
 INL  Var_13    C17   N22  C16  C11  -155.73  30.0  3
 INL  Var_14    H181  C18  O19  C20  -178.93  30.0  1
 INL  Var_15    C6    C5   S1   O2   -165.74  30.0  2
 INL  Var_16    HN41  N4   S1   C5   -154.20  30.0  3
 INL  Var_17    H301  C30  O29  C28  -179.59  30.0  3

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
 INL  plan-1  N12   0.020
 INL  plan-1  C23   0.020
 INL  plan-1  C24   0.020
 INL  plan-1  C25   0.020
 INL  plan-1  C26   0.020
 INL  plan-1  C27   0.020
 INL  plan-1  C28   0.020
 INL  plan-1  O29   0.020
 INL  plan-1  H231  0.020
 INL  plan-1  H251  0.020
 INL  plan-1  H261  0.020
 INL  plan-1  H271  0.020
 INL  plan-2  S1    0.020
 INL  plan-2  C5    0.020
 INL  plan-2  C6    0.020
 INL  plan-2  C7    0.020
 INL  plan-2  C8    0.020
 INL  plan-2  S9    0.020
 INL  plan-2  C10   0.020
 INL  plan-2  S13   0.020
 INL  plan-2  H61   0.020
 INL  plan-3  C11   0.020
 INL  plan-3  N12   0.020
 INL  plan-3  S13   0.020
 INL  plan-3  C24   0.020

