# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:07:04 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: (4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)N2C[C@H](O)c3cc(sc3[S]2(=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
 AL2  AL2  '(4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide'  ligand  38  24  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AL2
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
 AL2  C3    C  CR5   0  -0.427   0.3418  -0.5912  -2.7933
 AL2  O5    O  OH1   0  -0.651   2.0473   2.6461  -0.6818
 AL2  C9    C  CH2   0  -0.378   0.3095   2.4101   0.9154
 AL2  C10   C  CH1   0  -0.008   1.3094   1.6798   0.0180
 AL2  C11   C  CR6   0   0.283  -0.2917   0.7155   2.6480
 AL2  C12   C  CR16  0  -0.248  -0.7204   1.1286   3.9053
 AL2  C13   C  CR16  0  -0.344  -0.3496   0.4310   5.0376
 AL2  C14   C  CR6   0   0.394   0.4572  -0.7052   4.9309
 AL2  C15   C  CR16  0  -0.385   0.8804  -1.1279   3.6716
 AL2  C16   C  CR16  0  -0.244   0.5026  -0.4165   2.5418
 AL2  O1A   O  OS    0  -0.631   1.8075  -0.8120  -4.9014
 AL2  O2A   O  OS    0  -0.652  -0.5585  -1.6633  -4.9802
 AL2  N21   N  NC2   0  -0.880   1.0907  -2.9601  -3.6583
 AL2  S1    S  S     0   1.373   0.6914  -1.4858  -4.2630
 AL2  C4    C  CR15  0  -0.169   1.2018   0.2099  -2.1089
 AL2  C5    C  CR5   0   0.265   0.6016   0.7527  -0.9433
 AL2  C6    C  CR5   0  -0.548  -0.6909   0.3230  -0.8153
 AL2  S2    S  S2    0   0.387  -1.2078  -0.7143  -2.0733
 AL2  S7    S  S     0   1.392  -1.7691   0.8841   0.4575
 AL2  O3B   O  OS    0  -0.628  -2.5623   1.9641  -0.0944
 AL2  O4B   O  OS    0  -0.624  -2.4364  -0.2442   1.0709
 AL2  N8    N  N     0  -0.685  -0.6674   1.5004   1.5158
 AL2  O6    O  O2    0  -0.466   0.7712  -1.3224   6.0802
 AL2  C17   C  CH3   0  -0.441   1.6098  -2.4615   6.0320
 AL2  HO5   H  HOH1  0   0.471   2.9773   2.4037  -0.6721
 AL2  H91   H  HCH2  0   0.292  -0.2175   3.1720   0.3371
 AL2  H92   H  HCH2  0   0.302   0.8309   2.9205   1.7238
 AL2  H10   H  HCH1  0   0.264   1.9689   1.0675   0.6449
 AL2  H12   H  HCR6  0   0.271  -1.3462   2.0071   3.9933
 AL2  H13   H  HCR6  0   0.271  -0.6814   0.7598   6.0142
 AL2  H15   H  HCR6  0   0.288   1.5016  -2.0039   3.5473
 AL2  H16   H  HCR6  0   0.266   0.8366  -0.7717   1.5749
 AL2  HNL1  H  HNC2  0   0.428   0.9147  -3.7061  -4.3247
 AL2  HNL2  H  HNC2  0   0.424   2.0405  -3.0048  -3.3042
 AL2  H4    H  HCR5  0   0.308   2.2199   0.4031  -2.4149
 AL2  H171  H  HCH3  0   0.263   1.7392  -2.7926   7.0590
 AL2  H172  H  HCH3  0   0.232   1.1625  -3.2739   5.4541
 AL2  H173  H  HCH3  0   0.232   2.5900  -2.2259   5.6104

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
 AL2  C3   S1    single    1.756  0.020  1.756
 AL2  C3   C4    aromatic  1.360  0.020  1.360
 AL2  C3   S2    aromatic  1.713  0.020  1.713
 AL2  O5   C10   single    1.403  0.020  1.403
 AL2  O5   HO5   single    0.850  0.020  0.980
 AL2  C9   C10   single    1.529  0.020  1.529
 AL2  C9   N8    single    1.464  0.020  1.464
 AL2  C9   H91   single    0.970  0.020  1.090
 AL2  C9   H92   single    0.970  0.020  1.090
 AL2  C10  C5    single    1.511  0.020  1.511
 AL2  C10  H10   single    0.970  0.020  1.090
 AL2  C11  C12   aromatic  1.391  0.020  1.391
 AL2  C11  C16   aromatic  1.387  0.020  1.387
 AL2  C11  N8    single    1.428  0.020  1.428
 AL2  C12  C13   aromatic  1.381  0.020  1.381
 AL2  C12  H12   single    0.930  0.020  1.080
 AL2  C13  C14   aromatic  1.398  0.020  1.398
 AL2  C13  H13   single    0.930  0.020  1.080
 AL2  C14  C15   aromatic  1.394  0.020  1.394
 AL2  C14  O6    single    1.342  0.020  1.342
 AL2  C15  C16   aromatic  1.388  0.020  1.388
 AL2  C15  H15   single    0.930  0.020  1.080
 AL2  C16  H16   single    0.930  0.020  1.080
 AL2  O1A  S1    double    1.452  0.020  1.452
 AL2  O2A  S1    double    1.452  0.020  1.452
 AL2  N21  S1    single    1.643  0.020  1.643
 AL2  N21  HNL1  single    0.890  0.020  1.040
 AL2  N21  HNL2  single    0.890  0.020  1.040
 AL2  C4   C5    aromatic  1.419  0.020  1.419
 AL2  C4   H4    single    0.930  0.020  1.080
 AL2  C5   C6    aromatic  1.368  0.020  1.368
 AL2  C6   S2    aromatic  1.710  0.020  1.710
 AL2  C6   S7    single    1.760  0.020  1.760
 AL2  S7   O3B   double    1.449  0.020  1.449
 AL2  S7   O4B   double    1.447  0.020  1.447
 AL2  S7   N8    single    1.647  0.020  1.647
 AL2  O6   C17   single    1.415  0.020  1.415
 AL2  C17  H171  single    0.970  0.020  1.090
 AL2  C17  H172  single    0.970  0.020  1.090
 AL2  C17  H173  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
 AL2  S2    C3   C4    113.75  3.000
 AL2  S2    C3   S1    119.69  3.000
 AL2  C4    C3   S1    126.55  3.000
 AL2  HO5   O5   C10   109.28  3.000
 AL2  H92   C9   H91   107.28  3.000
 AL2  H92   C9   N8    107.84  3.000
 AL2  H91   C9   N8    109.19  3.000
 AL2  H92   C9   C10   110.26  3.000
 AL2  H91   C9   C10   109.76  3.000
 AL2  N8    C9   C10   112.35  3.000
 AL2  H10   C10  C5    107.62  3.000
 AL2  H10   C10  C9    108.93  3.000
 AL2  C5    C10  C9    111.10  3.000
 AL2  H10   C10  O5    110.69  3.000
 AL2  C5    C10  O5    110.58  3.000
 AL2  C9    C10  O5    107.92  3.000
 AL2  N8    C11  C16   122.58  3.000
 AL2  N8    C11  C12   118.19  3.000
 AL2  C16   C11  C12   119.21  3.000
 AL2  H12   C12  C13   119.92  3.000
 AL2  H12   C12  C11   119.52  3.000
 AL2  C13   C12  C11   120.56  3.000
 AL2  H13   C13  C14   119.52  3.000
 AL2  H13   C13  C12   120.27  3.000
 AL2  C14   C13  C12   120.21  3.000
 AL2  O6    C14  C15   124.28  3.000
 AL2  O6    C14  C13   116.33  3.000
 AL2  C15   C14  C13   119.39  3.000
 AL2  H15   C15  C16   118.58  3.000
 AL2  H15   C15  C14   121.60  3.000
 AL2  C16   C15  C14   119.82  3.000
 AL2  H16   C16  C15   118.35  3.000
 AL2  H16   C16  C11   120.85  3.000
 AL2  C15   C16  C11   120.80  3.000
 AL2  HNL2  N21  HNL1  111.03  3.000
 AL2  HNL2  N21  S1    113.30  3.000
 AL2  HNL1  N21  S1    112.05  3.000
 AL2  N21   S1   O2A   106.34  3.000
 AL2  N21   S1   O1A   113.05  3.000
 AL2  O2A   S1   O1A   120.09  3.000
 AL2  N21   S1   C3    101.39  3.000
 AL2  O2A   S1   C3    107.72  3.000
 AL2  O1A   S1   C3    106.54  3.000
 AL2  H4    C4   C5    124.24  3.000
 AL2  H4    C4   C3    123.96  3.000
 AL2  C5    C4   C3    111.79  3.000
 AL2  C6    C5   C4    110.87  3.000
 AL2  C6    C5   C10   125.14  3.000
 AL2  C4    C5   C10   123.99  3.000
 AL2  S7    C6   S2    122.68  3.000
 AL2  S7    C6   C5    123.12  3.000
 AL2  S2    C6   C5    114.03  3.000
 AL2  C6    S2   C3     89.55  3.000
 AL2  N8    S7   O4B   109.13  3.000
 AL2  N8    S7   O3B   109.38  3.000
 AL2  O4B   S7   O3B   119.34  3.000
 AL2  N8    S7   C6    100.03  3.000
 AL2  O4B   S7   C6    109.91  3.000
 AL2  O3B   S7   C6    107.31  3.000
 AL2  S7    N8   C11   118.67  3.000
 AL2  S7    N8   C9    114.54  3.000
 AL2  C11   N8   C9    119.42  3.000
 AL2  C17   O6   C14   118.66  3.000
 AL2  H173  C17  H172  108.87  3.000
 AL2  H173  C17  H171  108.87  3.000
 AL2  H172  C17  H171  108.79  3.000
 AL2  H173  C17  O6    111.79  3.000
 AL2  H172  C17  O6    111.96  3.000
 AL2  H171  C17  O6    106.47  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
 AL2  CONST_01  C6    C5   C4   C3     0.00   0.0  0
 AL2  CONST_02  C5    C6   S2   C3     0.00   0.0  0
 AL2  CONST_03  C14   C13  C12  C11    0.00   0.0  0
 AL2  CONST_04  C14   C15  C16  C11    0.00   0.0  0
 AL2  CONST_05  C15   C16  C11  C12    0.00   0.0  0
 AL2  CONST_06  C15   C14  C13  C12    0.00   0.0  0
 AL2  CONST_07  C16   C11  C12  C13    0.00   0.0  0
 AL2  CONST_08  C16   C15  C14  C13    0.00   0.0  0
 AL2  CONST_09  C6    S2   C3   C4     0.00   0.0  0
 AL2  CONST_10  S2    C6   C5   C4     0.00   0.0  0
 AL2  CONST_11  S2    C3   C4   C5     0.00   0.0  0
 AL2  CONST_12  N8    C11  C12  C13  180.00   0.0  0
 AL2  CONST_13  N8    C11  C16  C15  180.00   0.0  0
 AL2  CONST_14  O6    C14  C13  C12  180.00   0.0  0
 AL2  CONST_15  O6    C14  C15  C16  180.00   0.0  0
 AL2  CONST_16  C5    C4   C3   S1   180.00   0.0  0
 AL2  CONST_17  C6    S2   C3   S1   180.00   0.0  0
 AL2  CONST_18  H4    C4   C5   C10    0.00   0.0  0
 AL2  CONST_19  H13   C13  C12  C11  180.00   0.0  0
 AL2  CONST_20  H15   C15  C16  C11  180.00   0.0  0
 AL2  CONST_21  H16   C16  C11  C12  180.00   0.0  0
 AL2  CONST_22  H12   C12  C13  C14  180.00   0.0  0
 AL2  Var_01    C12   C11  N8   C9   102.01  30.0  2
 AL2  Var_02    C6    S7   N8   C9    49.67  30.0  1
 AL2  Var_03    C11   N8   C9   C10   78.83  30.0  1
 AL2  Var_04    N8    S7   C6   C5   -18.00  30.0  1
 AL2  Var_05    C4    C3   S1   O1A  -23.21  30.0  3
 AL2  Var_06    HNL1  N21  S1   C3   153.74  30.0  3
 AL2  Var_07    H171  C17  O6   C14  179.56  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
 AL2  chir_01  C10  O5  C9  C5  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
 AL2  plan-1  C11  0.020
 AL2  plan-1  C12  0.020
 AL2  plan-1  C13  0.020
 AL2  plan-1  C14  0.020
 AL2  plan-1  C15  0.020
 AL2  plan-1  C16  0.020
 AL2  plan-1  N8   0.020
 AL2  plan-1  O6   0.020
 AL2  plan-1  H12  0.020
 AL2  plan-1  H13  0.020
 AL2  plan-1  H15  0.020
 AL2  plan-1  H16  0.020
 AL2  plan-2  C3   0.020
 AL2  plan-2  C10  0.020
 AL2  plan-2  S1   0.020
 AL2  plan-2  C4   0.020
 AL2  plan-2  C5   0.020
 AL2  plan-2  C6   0.020
 AL2  plan-2  S2   0.020
 AL2  plan-2  S7   0.020
 AL2  plan-2  H4   0.020
 AL2  plan-3  C9   0.020
 AL2  plan-3  C11  0.020
 AL2  plan-3  S7   0.020
 AL2  plan-3  N8   0.020

