# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 04:59:34 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (4S)-2-(3-methoxyphenyl)-4-(methylamino)-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: CN[C@@H]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[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
 AL7  AL7  '(4S)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide'  ligand  42  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AL7
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
 AL7  C3    C  CR5   0  -0.440  -0.1063   0.5025  -2.8952
 AL7  C9    C  CH2   0  -0.356   1.4535  -1.6136   1.1015
 AL7  C10   C  CH1   0  -0.129   1.9478  -0.6434   0.0196
 AL7  C19   C  CR16  0  -0.243  -0.0166   2.0974   3.2179
 AL7  C20   C  CR16  0  -0.375  -0.0723   1.7523   4.5632
 AL7  C21   C  CR6   0   0.392  -0.0724   0.4083   4.9277
 AL7  C22   C  CR16  0  -0.358  -0.0223  -0.5725   3.9344
 AL7  C24   C  CH3   0  -0.439  -0.1792   0.9076   7.2448
 AL7  S1    S  S     0   1.379  -0.3255   1.3107  -4.4391
 AL7  O1A   O  OS    0  -0.642  -1.7652   1.4634  -4.5771
 AL7  O2A   O  OS    0  -0.643   0.5338   2.4778  -4.4944
 AL7  S2    S  S2    0   0.403  -1.4738  -0.1371  -2.0944
 AL7  C6    C  CR5   0  -0.572  -0.4684  -0.6470  -0.8124
 AL7  C5    C  CR5   0   0.306   0.8578  -0.3412  -0.9787
 AL7  C4    C  CR15  0  -0.175   1.0556   0.3458  -2.2044
 AL7  N8    N  N     0  -0.683   0.1396  -1.2677   1.6451
 AL7  S7    S  S     0   1.393  -1.1021  -1.4961   0.5891
 AL7  O3B   O  OS    0  -0.627  -1.1857  -2.9029   0.2538
 AL7  O4B   O  OS    0  -0.623  -2.2793  -0.8134   1.0820
 AL7  N15   N  NH1   0  -0.598   3.0892  -1.2388  -0.6547
 AL7  C17   C  CR6   0   0.321   0.0414  -0.2084   2.6023
 AL7  C18   C  CR16  0  -0.283   0.0438   1.1328   2.2278
 AL7  H91   H  HCH2  0   0.290   1.4127  -2.6214   0.6847
 AL7  H92   H  HCH2  0   0.302   2.1449  -1.6408   1.9414
 AL7  H10   H  HCH1  0   0.253   2.2172   0.3113   0.5038
 AL7  H161  H  HCH3  0   0.248   5.1172  -1.6321  -0.4256
 AL7  H162  H  HCH3  0   0.207   4.5301  -0.3923   0.6913
 AL7  H163  H  HCH3  0   0.235   4.1440  -2.0984   0.9552
 AL7  H19   H  HCR6  0   0.270  -0.0189   3.1444   2.9453
 AL7  H20   H  HCR6  0   0.287  -0.1130   2.5393   5.3029
 AL7  H22   H  HCR6  0   0.276  -0.0300  -1.6203   4.2085
 AL7  H241  H  HCH3  0   0.262  -0.2122   0.3375   8.1697
 AL7  H242  H  HCH3  0   0.231   0.7036   1.5514   7.2614
 AL7  H243  H  HCH3  0   0.231  -1.0741   1.5321   7.1859
 AL7  HNL1  H  HNC2  0   0.430   0.6311   0.6456  -6.3415
 AL7  HNL2  H  HNC2  0   0.423  -0.2964  -0.5734  -5.6663
 AL7  H4    H  HCR5  0   0.309   2.0090   0.7155  -2.5562
 AL7  HNF   H  HNH1  0   0.366   3.3344  -0.6781  -1.4599
 AL7  H18   H  HCR6  0   0.261   0.0885   1.4280   1.1875
 AL7  C16   C  CH3   0  -0.537   4.2699  -1.3334   0.1892
 AL7  O23   O  O2    0  -0.470  -0.1239  -0.0381   6.1937
 AL7  N21   N  NC2   0  -0.880   0.3148   0.2144  -5.4783

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
 AL7  C3   S1    single    1.756  0.020  1.756
 AL7  C3   S2    aromatic  1.709  0.020  1.709
 AL7  C3   C4    aromatic  1.361  0.020  1.361
 AL7  C9   C10   single    1.535  0.020  1.535
 AL7  C9   N8    single    1.463  0.020  1.463
 AL7  C9   H91   single    0.970  0.020  1.090
 AL7  C9   H92   single    0.970  0.020  1.090
 AL7  C10  C5    single    1.509  0.020  1.509
 AL7  C10  N15   single    1.453  0.020  1.453
 AL7  C10  H10   single    0.970  0.020  1.090
 AL7  C16  N15   single    1.454  0.020  1.454
 AL7  C16  H161  single    0.970  0.020  1.090
 AL7  C16  H162  single    0.970  0.020  1.090
 AL7  C16  H163  single    0.970  0.020  1.090
 AL7  C19  C20   aromatic  1.390  0.020  1.390
 AL7  C19  C18   aromatic  1.384  0.020  1.384
 AL7  C19  H19   single    0.930  0.020  1.080
 AL7  C20  C21   aromatic  1.393  0.020  1.393
 AL7  C20  H20   single    0.930  0.020  1.080
 AL7  C21  C22   aromatic  1.397  0.020  1.397
 AL7  C21  O23   single    1.343  0.020  1.343
 AL7  C22  C17   aromatic  1.382  0.020  1.382
 AL7  C22  H22   single    0.930  0.020  1.080
 AL7  C24  O23   single    1.415  0.020  1.415
 AL7  C24  H241  single    0.970  0.020  1.090
 AL7  C24  H242  single    0.970  0.020  1.090
 AL7  C24  H243  single    0.970  0.020  1.090
 AL7  N21  S1    single    1.641  0.020  1.641
 AL7  N21  HNL1  single    0.890  0.020  1.040
 AL7  N21  HNL2  single    0.890  0.020  1.040
 AL7  S1   O1A   double    1.454  0.020  1.454
 AL7  S1   O2A   double    1.450  0.020  1.450
 AL7  S2   C6    aromatic  1.707  0.020  1.707
 AL7  C6   C5    aromatic  1.371  0.020  1.371
 AL7  C6   S7    single    1.757  0.020  1.757
 AL7  C5   C4    aromatic  1.419  0.020  1.419
 AL7  C4   H4    single    0.930  0.020  1.080
 AL7  N8   S7    single    1.646  0.020  1.646
 AL7  N8   C17   single    1.431  0.020  1.431
 AL7  S7   O3B   double    1.449  0.020  1.449
 AL7  S7   O4B   double    1.447  0.020  1.447
 AL7  N15  HNF   single    0.890  0.020  1.040
 AL7  C17  C18   aromatic  1.393  0.020  1.393
 AL7  C18  H18   single    0.930  0.020  1.080

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
 AL7  C4    C3   S2    113.72  3.000
 AL7  C4    C3   S1    127.28  3.000
 AL7  S2    C3   S1    118.97  3.000
 AL7  H92   C9   H91   107.18  3.000
 AL7  H92   C9   N8    106.84  3.000
 AL7  H91   C9   N8    109.06  3.000
 AL7  H92   C9   C10   110.80  3.000
 AL7  H91   C9   C10   109.06  3.000
 AL7  N8    C9   C10   113.68  3.000
 AL7  H10   C10  N15   111.47  3.000
 AL7  H10   C10  C5    107.06  3.000
 AL7  N15   C10  C5    110.03  3.000
 AL7  H10   C10  C9    108.43  3.000
 AL7  N15   C10  C9    108.72  3.000
 AL7  C5    C10  C9    111.12  3.000
 AL7  H19   C19  C18   119.64  3.000
 AL7  H19   C19  C20   118.95  3.000
 AL7  C18   C19  C20   121.42  3.000
 AL7  H20   C20  C21   121.57  3.000
 AL7  H20   C20  C19   118.89  3.000
 AL7  C21   C20  C19   119.54  3.000
 AL7  O23   C21  C22   115.98  3.000
 AL7  O23   C21  C20   124.57  3.000
 AL7  C22   C21  C20   119.44  3.000
 AL7  H22   C22  C17   119.93  3.000
 AL7  H22   C22  C21   119.94  3.000
 AL7  C17   C22  C21   120.13  3.000
 AL7  H243  C24  H242  109.00  3.000
 AL7  H243  C24  H241  108.70  3.000
 AL7  H242  C24  H241  108.70  3.000
 AL7  H243  C24  O23   111.96  3.000
 AL7  H242  C24  O23   111.93  3.000
 AL7  H241  C24  O23   106.43  3.000
 AL7  O2A   S1   O1A   119.89  3.000
 AL7  O2A   S1   N21   106.40  3.000
 AL7  O1A   S1   N21   113.35  3.000
 AL7  O2A   S1   C3    109.26  3.000
 AL7  O1A   S1   C3    104.79  3.000
 AL7  N21   S1   C3    101.57  3.000
 AL7  C6    S2   C3     89.57  3.000
 AL7  S7    C6   C5    123.60  3.000
 AL7  S7    C6   S2    122.07  3.000
 AL7  C5    C6   S2    114.33  3.000
 AL7  C4    C5   C6    110.34  3.000
 AL7  C4    C5   C10   124.60  3.000
 AL7  C6    C5   C10   125.02  3.000
 AL7  H4    C4   C5    124.71  3.000
 AL7  H4    C4   C3    123.25  3.000
 AL7  C5    C4   C3    112.04  3.000
 AL7  C17   N8   S7    118.69  3.000
 AL7  C17   N8   C9    119.01  3.000
 AL7  S7    N8   C9    113.97  3.000
 AL7  O4B   S7   O3B   119.34  3.000
 AL7  O4B   S7   N8    109.25  3.000
 AL7  O3B   S7   N8    109.08  3.000
 AL7  O4B   S7   C6    109.70  3.000
 AL7  O3B   S7   C6    107.79  3.000
 AL7  N8    S7   C6     99.94  3.000
 AL7  HNF   N15  C16   107.53  3.000
 AL7  HNF   N15  C10   109.43  3.000
 AL7  C16   N15  C10   113.27  3.000
 AL7  C18   C17  N8    122.20  3.000
 AL7  C18   C17  C22   120.86  3.000
 AL7  N8    C17  C22   116.92  3.000
 AL7  H18   C18  C17   121.41  3.000
 AL7  H18   C18  C19   119.97  3.000
 AL7  C17   C18  C19   118.62  3.000
 AL7  H163  C16  H162  107.91  3.000
 AL7  H163  C16  H161  107.11  3.000
 AL7  H162  C16  H161  108.00  3.000
 AL7  H163  C16  N15   111.09  3.000
 AL7  H162  C16  N15   113.70  3.000
 AL7  H161  C16  N15   108.79  3.000
 AL7  C24   O23  C21   118.65  3.000
 AL7  HNL2  N21  HNL1  111.09  3.000
 AL7  HNL2  N21  S1    113.64  3.000
 AL7  HNL1  N21  S1    112.10  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
 AL7  CONST_01  C5    C6   S2   C3      0.00   0.0  0
 AL7  CONST_02  C6    C5   C4   C3      0.00   0.0  0
 AL7  CONST_03  C22   C21  C20  C19     0.00   0.0  0
 AL7  CONST_04  C22   C17  C18  C19     0.00   0.0  0
 AL7  CONST_05  C17   C18  C19  C20     0.00   0.0  0
 AL7  CONST_06  C17   C22  C21  C20     0.00   0.0  0
 AL7  CONST_07  C18   C19  C20  C21     0.00   0.0  0
 AL7  CONST_08  C18   C17  C22  C21     0.00   0.0  0
 AL7  CONST_09  C5    C4   C3   S2      0.00   0.0  0
 AL7  CONST_10  C4    C5   C6   S2      0.00   0.0  0
 AL7  CONST_11  C4    C3   S2   C6      0.00   0.0  0
 AL7  CONST_12  N8    C17  C18  C19   180.00   0.0  0
 AL7  CONST_13  N8    C17  C22  C21   180.00   0.0  0
 AL7  CONST_14  O23   C21  C20  C19   180.00   0.0  0
 AL7  CONST_15  C6    S2   C3   S1    180.00   0.0  0
 AL7  CONST_16  C5    C4   C3   S1    180.00   0.0  0
 AL7  CONST_17  O23   C21  C22  C17   180.00   0.0  0
 AL7  CONST_18  H4    C4   C5   C10     0.00   0.0  0
 AL7  CONST_19  H18   C18  C19  C20   180.00   0.0  0
 AL7  CONST_20  H22   C22  C21  C20   180.00   0.0  0
 AL7  CONST_21  H19   C19  C20  C21   180.00   0.0  0
 AL7  CONST_22  H20   C20  C21  C22   180.00   0.0  0
 AL7  Var_01    C6    S7   N8   C9    -50.21  30.0  1
 AL7  Var_02    C22   C17  N8   C9    -98.67  30.0  2
 AL7  Var_03    S7    N8   C9   C10    70.11  30.0  1
 AL7  Var_04    N8    S7   C6   S2   -161.82  30.0  1
 AL7  Var_05    S2    C3   S1   N21  -107.80  30.0  2
 AL7  Var_06    HNL1  N21  S1   C3   -155.86  30.0  3
 AL7  Var_07    H161  C16  N15  C10  -170.80  30.0  3
 AL7  Var_08    H241  C24  O23  C21  -179.87  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
 AL7  chir_01  C10  C9  C5  N15  positiv

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
 AL7  plan-1  C19  0.020
 AL7  plan-1  C20  0.020
 AL7  plan-1  C21  0.020
 AL7  plan-1  C22  0.020
 AL7  plan-1  N8   0.020
 AL7  plan-1  C17  0.020
 AL7  plan-1  C18  0.020
 AL7  plan-1  H19  0.020
 AL7  plan-1  H20  0.020
 AL7  plan-1  H22  0.020
 AL7  plan-1  H18  0.020
 AL7  plan-1  O23  0.020
 AL7  plan-2  C3   0.020
 AL7  plan-2  C10  0.020
 AL7  plan-2  S1   0.020
 AL7  plan-2  S2   0.020
 AL7  plan-2  C6   0.020
 AL7  plan-2  C5   0.020
 AL7  plan-2  C4   0.020
 AL7  plan-2  S7   0.020
 AL7  plan-2  H4   0.020
 AL7  plan-3  C9   0.020
 AL7  plan-3  N8   0.020
 AL7  plan-3  S7   0.020
 AL7  plan-3  C17  0.020

