# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 01:39:34 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (4R)-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
 AL8  AL8  '(4R)-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_AL8
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
 AL8  C3    C  CR5   0  -0.430   0.2021   0.5827   2.6861
 AL8  C9    C  CH2   0  -0.358   0.6472  -2.1986  -1.1844
 AL8  C10   C  CH1   0  -0.147   1.5125  -1.3727  -0.2147
 AL8  C19   C  CR16  0  -0.245  -1.3001  -0.2083  -5.0486
 AL8  C20   C  CR16  0  -0.379  -0.3890   0.8332  -5.1793
 AL8  C21   C  CR6   0   0.405   0.4797   1.1179  -4.1287
 AL8  C22   C  CR16  0  -0.370   0.4198   0.3594  -2.9575
 AL8  C24   C  CH3   0  -0.438   1.4707   2.9395  -5.2797
 AL8  S1    S  S     0   1.372   0.4154   1.4569   4.1933
 AL8  O1A   O  OS    0  -0.652  -0.7679   1.2389   5.0055
 AL8  O2A   O  OS    0  -0.631   1.7235   1.0838   4.7012
 AL8  S2    S  S2    0   0.385  -1.3633   0.4193   2.0074
 AL8  C6    C  CR5   0  -0.562  -0.6901  -0.4651   0.7054
 AL8  C5    C  CR5   0   0.318   0.6635  -0.6374   0.7885
 AL8  C4    C  CR15  0  -0.163   1.1804  -0.0149   1.9552
 AL8  N8    N  N     0  -0.693  -0.5386  -1.5005  -1.6866
 AL8  S7    S  S     0   1.386  -1.6864  -1.1883  -0.5479
 AL8  O3B   O  OS    0  -0.622  -2.6157  -0.2031  -1.0587
 AL8  O4B   O  OS    0  -0.629  -2.1962  -2.4409  -0.0264
 AL8  N15   N  NH1   0  -0.585   2.5074  -2.1589   0.4769
 AL8  C17   C  CR6   0   0.335  -0.4863  -0.6822  -2.8519
 AL8  C18   C  CR16  0  -0.292  -1.3560  -0.9740  -3.8978
 AL8  H91   H  HCH2  0   0.299   1.2274  -2.5066  -2.0525
 AL8  H92   H  HCH2  0   0.289   0.3241  -3.1136  -0.6813
 AL8  H10   H  HCH1  0   0.272   2.0617  -0.6133  -0.7830
 AL8  H161  H  HCH3  0   0.244   4.3007  -3.1873   0.2507
 AL8  H162  H  HCH3  0   0.209   3.2945  -3.2759  -1.1953
 AL8  H163  H  HCH3  0   0.233   4.1255  -1.7748  -0.7835
 AL8  H19   H  HCR6  0   0.268  -1.9698  -0.4258  -5.8700
 AL8  H20   H  HCR6  0   0.286  -0.3715   1.4036  -6.0975
 AL8  H22   H  HCR6  0   0.273   1.0884   0.6089  -2.1441
 AL8  H241  H  HCH3  0   0.262   2.2464   3.6721  -5.0710
 AL8  H242  H  HCH3  0   0.231   1.7454   2.3824  -6.1791
 AL8  H243  H  HCH3  0   0.231   0.5294   3.4642  -5.4617
 AL8  HNL1  H  HNC2  0   0.428   0.0284   3.6429   4.4184
 AL8  HNL2  H  HNC2  0   0.423   1.2040   3.3486   3.2661
 AL8  H4    H  HCR5  0   0.302   2.2258  -0.0258   2.2252
 AL8  HNF   H  HNH1  0   0.357   2.0679  -2.9348   0.9575
 AL8  H18   H  HCR6  0   0.267  -2.0521  -1.7966  -3.8108
 AL8  C16   C  CH3   0  -0.529   3.5942  -2.6298  -0.3623
 AL8  O23   O  O2    0  -0.470   1.3942   2.1022  -4.1418
 AL8  N21   N  NC2   0  -0.880   0.3401   3.0164   3.6819

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
 AL8  C3   S1    single    1.755  0.020  1.755
 AL8  C3   S2    aromatic  1.714  0.020  1.714
 AL8  C3   C4    aromatic  1.360  0.020  1.360
 AL8  C9   C10   single    1.540  0.020  1.540
 AL8  C9   N8    single    1.465  0.020  1.465
 AL8  C9   H91   single    0.970  0.020  1.090
 AL8  C9   H92   single    0.970  0.020  1.090
 AL8  C10  C5    single    1.506  0.020  1.506
 AL8  C10  N15   single    1.444  0.020  1.444
 AL8  C10  H10   single    0.970  0.020  1.090
 AL8  C16  N15   single    1.452  0.020  1.452
 AL8  C16  H161  single    0.970  0.020  1.090
 AL8  C16  H162  single    0.970  0.020  1.090
 AL8  C16  H163  single    0.970  0.020  1.090
 AL8  C19  C20   aromatic  1.390  0.020  1.390
 AL8  C19  C18   aromatic  1.383  0.020  1.383
 AL8  C19  H19   single    0.930  0.020  1.080
 AL8  C20  C21   aromatic  1.393  0.020  1.393
 AL8  C20  H20   single    0.930  0.020  1.080
 AL8  C21  C22   aromatic  1.397  0.020  1.397
 AL8  C21  O23   single    1.344  0.020  1.344
 AL8  C22  C17   aromatic  1.385  0.020  1.385
 AL8  C22  H22   single    0.930  0.020  1.080
 AL8  C24  O23   single    1.415  0.020  1.415
 AL8  C24  H241  single    0.970  0.020  1.090
 AL8  C24  H242  single    0.970  0.020  1.090
 AL8  C24  H243  single    0.970  0.020  1.090
 AL8  N21  S1    single    1.643  0.020  1.643
 AL8  N21  HNL1  single    0.890  0.020  1.040
 AL8  N21  HNL2  single    0.890  0.020  1.040
 AL8  S1   O1A   double    1.452  0.020  1.452
 AL8  S1   O2A   double    1.452  0.020  1.452
 AL8  S2   C6    aromatic  1.712  0.020  1.712
 AL8  C6   C5    aromatic  1.367  0.020  1.367
 AL8  C6   S7    single    1.757  0.020  1.757
 AL8  C5   C4    aromatic  1.420  0.020  1.420
 AL8  C4   H4    single    0.930  0.020  1.080
 AL8  N8   S7    single    1.647  0.020  1.647
 AL8  N8   C17   single    1.425  0.020  1.425
 AL8  S7   O3B   double    1.448  0.020  1.448
 AL8  S7   O4B   double    1.449  0.020  1.449
 AL8  N15  HNF   single    0.890  0.020  1.040
 AL8  C17  C18   aromatic  1.391  0.020  1.391
 AL8  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
 AL8  C4    C3   S2    113.73  3.000
 AL8  C4    C3   S1    126.38  3.000
 AL8  S2    C3   S1    119.90  3.000
 AL8  H92   C9   H91   106.73  3.000
 AL8  H92   C9   N8    108.51  3.000
 AL8  H91   C9   N8    107.03  3.000
 AL8  H92   C9   C10   108.98  3.000
 AL8  H91   C9   C10   110.76  3.000
 AL8  N8    C9   C10   114.53  3.000
 AL8  H10   C10  N15   106.28  3.000
 AL8  H10   C10  C5    106.83  3.000
 AL8  N15   C10  C5    109.58  3.000
 AL8  H10   C10  C9    109.07  3.000
 AL8  N15   C10  C9    113.37  3.000
 AL8  C5    C10  C9    111.38  3.000
 AL8  H19   C19  C18   119.69  3.000
 AL8  H19   C19  C20   119.02  3.000
 AL8  C18   C19  C20   121.29  3.000
 AL8  H20   C20  C21   121.52  3.000
 AL8  H20   C20  C19   119.07  3.000
 AL8  C21   C20  C19   119.42  3.000
 AL8  O23   C21  C22   115.80  3.000
 AL8  O23   C21  C20   124.54  3.000
 AL8  C22   C21  C20   119.66  3.000
 AL8  H22   C22  C17   121.37  3.000
 AL8  H22   C22  C21   118.60  3.000
 AL8  C17   C22  C21   120.04  3.000
 AL8  H243  C24  H242  108.91  3.000
 AL8  H243  C24  H241  108.84  3.000
 AL8  H242  C24  H241  108.79  3.000
 AL8  H243  C24  O23   111.81  3.000
 AL8  H242  C24  O23   111.95  3.000
 AL8  H241  C24  O23   106.44  3.000
 AL8  O2A   S1   O1A   120.00  3.000
 AL8  O2A   S1   N21   113.21  3.000
 AL8  O1A   S1   N21   106.22  3.000
 AL8  O2A   S1   C3    106.37  3.000
 AL8  O1A   S1   C3    107.85  3.000
 AL8  N21   S1   C3    101.53  3.000
 AL8  C6    S2   C3     89.50  3.000
 AL8  S7    C6   C5    123.57  3.000
 AL8  S7    C6   S2    122.16  3.000
 AL8  C5    C6   S2    114.10  3.000
 AL8  C4    C5   C6    110.80  3.000
 AL8  C4    C5   C10   123.79  3.000
 AL8  C6    C5   C10   125.40  3.000
 AL8  H4    C4   C5    123.61  3.000
 AL8  H4    C4   C3    124.51  3.000
 AL8  C5    C4   C3    111.87  3.000
 AL8  C17   N8   S7    118.83  3.000
 AL8  C17   N8   C9    121.62  3.000
 AL8  S7    N8   C9    114.68  3.000
 AL8  O4B   S7   O3B   119.30  3.000
 AL8  O4B   S7   N8    109.28  3.000
 AL8  O3B   S7   N8    109.42  3.000
 AL8  O4B   S7   C6    107.37  3.000
 AL8  O3B   S7   C6    109.61  3.000
 AL8  N8    S7   C6    100.14  3.000
 AL8  HNF   N15  C16   110.52  3.000
 AL8  HNF   N15  C10   110.20  3.000
 AL8  C16   N15  C10   114.54  3.000
 AL8  C18   C17  N8    118.13  3.000
 AL8  C18   C17  C22   120.63  3.000
 AL8  N8    C17  C22   121.23  3.000
 AL8  H18   C18  C17   120.10  3.000
 AL8  H18   C18  C19   120.94  3.000
 AL8  C17   C18  C19   118.95  3.000
 AL8  H163  C16  H162  107.56  3.000
 AL8  H163  C16  H161  107.61  3.000
 AL8  H162  C16  H161  107.66  3.000
 AL8  H163  C16  N15   109.48  3.000
 AL8  H162  C16  N15   115.21  3.000
 AL8  H161  C16  N15   109.05  3.000
 AL8  C24   O23  C21   118.57  3.000
 AL8  HNL2  N21  HNL1  110.88  3.000
 AL8  HNL2  N21  S1    113.53  3.000
 AL8  HNL1  N21  S1    111.95  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
 AL8  CONST_01  C5    C6   S2   C3     0.00   0.0  0
 AL8  CONST_02  C6    C5   C4   C3     0.00   0.0  0
 AL8  CONST_03  C22   C21  C20  C19    0.00   0.0  0
 AL8  CONST_04  C22   C17  C18  C19    0.00   0.0  0
 AL8  CONST_05  C17   C18  C19  C20    0.00   0.0  0
 AL8  CONST_06  C17   C22  C21  C20    0.00   0.0  0
 AL8  CONST_07  C18   C19  C20  C21    0.00   0.0  0
 AL8  CONST_08  C18   C17  C22  C21    0.00   0.0  0
 AL8  CONST_09  C5    C4   C3   S2     0.00   0.0  0
 AL8  CONST_10  C4    C5   C6   S2     0.00   0.0  0
 AL8  CONST_11  C4    C3   S2   C6     0.00   0.0  0
 AL8  CONST_12  N8    C17  C18  C19  180.00   0.0  0
 AL8  CONST_13  N8    C17  C22  C21  180.00   0.0  0
 AL8  CONST_14  O23   C21  C20  C19  180.00   0.0  0
 AL8  CONST_15  C6    S2   C3   S1   180.00   0.0  0
 AL8  CONST_16  C5    C4   C3   S1   180.00   0.0  0
 AL8  CONST_17  O23   C21  C22  C17  180.00   0.0  0
 AL8  CONST_18  H4    C4   C5   C10    0.00   0.0  0
 AL8  CONST_19  H18   C18  C19  C20  180.00   0.0  0
 AL8  CONST_20  H22   C22  C21  C20  180.00   0.0  0
 AL8  CONST_21  H19   C19  C20  C21  180.00   0.0  0
 AL8  CONST_22  H20   C20  C21  C22  180.00   0.0  0
 AL8  Var_01    C6    S7   N8   C9    49.49  30.0  1
 AL8  Var_02    C22   C17  N8   C9   -55.07  30.0  2
 AL8  Var_03    S7    N8   C9   C10  -67.31  30.0  1
 AL8  Var_04    N8    S7   C6   S2   164.82  30.0  1
 AL8  Var_05    S2    C3   S1   N21  -78.16  30.0  1
 AL8  Var_06    HNL1  N21  S1   C3   154.11  30.0  3
 AL8  Var_07    H161  C16  N15  C10  178.59  30.0  3
 AL8  Var_08    H241  C24  O23  C21  178.50  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
 AL8  chir_01  C10  C9  C5  N15  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
 AL8  plan-1  C19  0.020
 AL8  plan-1  C20  0.020
 AL8  plan-1  C21  0.020
 AL8  plan-1  C22  0.020
 AL8  plan-1  N8   0.020
 AL8  plan-1  C17  0.020
 AL8  plan-1  C18  0.020
 AL8  plan-1  H19  0.020
 AL8  plan-1  H20  0.020
 AL8  plan-1  H22  0.020
 AL8  plan-1  H18  0.020
 AL8  plan-1  O23  0.020
 AL8  plan-2  C3   0.020
 AL8  plan-2  C10  0.020
 AL8  plan-2  S1   0.020
 AL8  plan-2  S2   0.020
 AL8  plan-2  C6   0.020
 AL8  plan-2  C5   0.020
 AL8  plan-2  C4   0.020
 AL8  plan-2  S7   0.020
 AL8  plan-2  H4   0.020
 AL8  plan-3  C9   0.020
 AL8  plan-3  N8   0.020
 AL8  plan-3  S7   0.020
 AL8  plan-3  C17  0.020

