# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:48:47 2022
#   Inital geometry file: a 107 line input string
#   Ligand name: (4R)-4-(ethylamino)-2-(3-methoxypropyl)-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: CCN[C@H]1CN(CCCOC)[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
 BZ1  BZ1  '(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide'  ligand  44  23  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BZ1
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
 BZ1  C3    C  CH2   0  -0.462  -4.2892  -0.3872  -0.2572
 BZ1  C9    C  CR5   0   0.296   0.5998   0.7694  -0.2328
 BZ1  C10   C  CR5   0  -0.563   0.3238  -0.4629  -0.7626
 BZ1  C11   C  CH1   0  -0.111  -0.3248   1.9555  -0.2999
 BZ1  C12   C  CH2   0  -0.366  -1.4714   1.7085  -1.2932
 BZ1  C4    C  CH2   0  -0.127  -5.1247  -0.5358   0.9998
 BZ1  C5    C  CH3   0  -0.678   0.5574   5.5997  -0.6487
 BZ1  S2    S  S2    0   0.394   1.5362  -1.6327  -0.4770
 BZ1  N2    N  NC2   0  -0.868   3.7000  -1.2605   2.6940
 BZ1  O3    O  OS    0  -0.637   4.8496   0.2105   1.0661
 BZ1  O4    O  OS    0  -0.647   4.3276  -2.1971   0.4840
 BZ1  C7    C  CR5   0  -0.436   2.4443  -0.4679   0.3856
 BZ1  C8    C  CR15  0  -0.187   1.8460   0.7532   0.4474
 BZ1  S3    S  S     0   1.400  -1.1509  -0.8272  -1.6493
 BZ1  O2    O  OS    0  -0.631  -1.6710  -2.0941  -1.1726
 BZ1  O5    O  OS    0  -0.633  -0.8855  -0.6650  -3.0646
 BZ1  N3    N  N     0  -0.564  -2.1144   0.4029  -1.1403
 BZ1  C2    C  CH2   0  -0.308  -2.9210   0.1862   0.0709
 BZ1  O1    O  O2    0  -0.486  -6.3789  -1.0684   0.6573
 BZ1  C1    C  CH3   0  -0.397  -7.2025  -1.2689   1.7769
 BZ1  H31   H  HCH2  0   0.241  -4.1813  -1.3606  -0.7389
 BZ1  H32   H  HCH2  0   0.239  -4.7931   0.2771  -0.9635
 BZ1  H11   H  HCH1  0   0.258  -0.7456   2.0634   0.7142
 BZ1  H121  H  HCH2  0   0.295  -2.2449   2.4665  -1.1755
 BZ1  H122  H  HCH2  0   0.292  -1.0857   1.8088  -2.3079
 BZ1  H41   H  HCH2  0   0.198  -4.6087  -1.1914   1.7172
 BZ1  H42   H  HCH2  0   0.197  -5.2385   0.4411   1.4938
 BZ1  H51   H  HCH3  0   0.225   1.6171   5.5600  -0.3895
 BZ1  H52   H  HCH3  0   0.227   0.4783   5.6740  -1.7335
 BZ1  H53   H  HCH3  0   0.233   0.1449   6.5096  -0.2138
 BZ1  H61   H  HCH2  0   0.206  -0.1524   4.3679   0.9693
 BZ1  H62   H  HCH2  0   0.229  -1.2340   4.4506  -0.4089
 BZ1  HN21  H  HNC2  0   0.426   3.4529  -0.4523   3.2536
 BZ1  HN22  H  HNC2  0   0.426   3.0854  -2.0479   2.8660
 BZ1  H8    H  HCR5  0   0.308   2.2697   1.6018   0.9668
 BZ1  HN1   H  HNH1  0   0.361   1.3595   3.1106  -0.4681
 BZ1  H21   H  HCH2  0   0.270  -3.0370   1.1657   0.5372
 BZ1  H22   H  HCH2  0   0.259  -2.3971  -0.4365   0.8021
 BZ1  H11A  H  HCH3  0   0.203  -7.4207  -0.3309   2.3018
 BZ1  H12   H  HCH3  0   0.233  -8.1434  -1.6967   1.4325
 BZ1  H13   H  HCH3  0   0.203  -6.7530  -1.9606   2.5000
 BZ1  N1    N  NH1   0  -0.612   0.3765   3.1627  -0.7021
 BZ1  S1    S  S     0   1.377   3.9738  -0.9417   1.1185
 BZ1  C6    C  CH2   0  -0.283  -0.1798   4.3800  -0.1301

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
 BZ1  C3   C4    single    1.517  0.020  1.517
 BZ1  C3   C2    single    1.519  0.020  1.519
 BZ1  C3   H31   single    0.970  0.020  1.090
 BZ1  C3   H32   single    0.970  0.020  1.090
 BZ1  C9   C10   aromatic  1.369  0.020  1.369
 BZ1  C9   C11   single    1.505  0.020  1.505
 BZ1  C9   C8    aromatic  1.420  0.020  1.420
 BZ1  C10  S2    aromatic  1.709  0.020  1.709
 BZ1  C10  S3    single    1.759  0.020  1.759
 BZ1  C11  C12   single    1.537  0.020  1.537
 BZ1  C11  N1    single    1.453  0.020  1.453
 BZ1  C11  H11   single    0.970  0.020  1.090
 BZ1  C12  N3    single    1.463  0.020  1.463
 BZ1  C12  H121  single    0.970  0.020  1.090
 BZ1  C12  H122  single    0.970  0.020  1.090
 BZ1  S1   N2    single    1.631  0.020  1.631
 BZ1  S1   O3    double    1.448  0.020  1.448
 BZ1  S1   O4    double    1.450  0.020  1.450
 BZ1  S1   C7    single    1.761  0.020  1.761
 BZ1  C4   O1    single    1.405  0.020  1.405
 BZ1  C4   H41   single    0.970  0.020  1.090
 BZ1  C4   H42   single    0.970  0.020  1.090
 BZ1  C5   C6    single    1.517  0.020  1.517
 BZ1  C5   H51   single    0.970  0.020  1.090
 BZ1  C5   H52   single    0.970  0.020  1.090
 BZ1  C5   H53   single    0.970  0.020  1.090
 BZ1  C6   N1    single    1.456  0.020  1.456
 BZ1  C6   H61   single    0.970  0.020  1.090
 BZ1  C6   H62   single    0.970  0.020  1.090
 BZ1  S2   C7    aromatic  1.710  0.020  1.710
 BZ1  N2   HN21  single    0.890  0.020  1.040
 BZ1  N2   HN22  single    0.890  0.020  1.040
 BZ1  C7   C8    aromatic  1.361  0.020  1.361
 BZ1  C8   H8    single    0.930  0.020  1.080
 BZ1  S3   O2    double    1.450  0.020  1.450
 BZ1  S3   O5    double    1.449  0.020  1.449
 BZ1  S3   N3    single    1.643  0.020  1.643
 BZ1  N3   C2    single    1.471  0.020  1.471
 BZ1  N1   HN1   single    0.890  0.020  1.040
 BZ1  C2   H21   single    0.970  0.020  1.090
 BZ1  C2   H22   single    0.970  0.020  1.090
 BZ1  O1   C1    single    1.404  0.020  1.404
 BZ1  C1   H11A  single    0.970  0.020  1.090
 BZ1  C1   H12   single    0.970  0.020  1.090
 BZ1  C1   H13   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
 BZ1  H32   C3   H31   107.61  3.000
 BZ1  H32   C3   C2    108.99  3.000
 BZ1  H31   C3   C2    110.05  3.000
 BZ1  H32   C3   C4    109.95  3.000
 BZ1  H31   C3   C4    109.44  3.000
 BZ1  C2    C3   C4    110.74  3.000
 BZ1  C8    C9   C11   124.71  3.000
 BZ1  C8    C9   C10   110.60  3.000
 BZ1  C11   C9   C10   124.61  3.000
 BZ1  S3    C10  S2    122.50  3.000
 BZ1  S3    C10  C9    123.39  3.000
 BZ1  S2    C10  C9    114.11  3.000
 BZ1  H11   C11  N1    110.94  3.000
 BZ1  H11   C11  C12   108.98  3.000
 BZ1  N1    C11  C12   108.35  3.000
 BZ1  H11   C11  C9    105.68  3.000
 BZ1  N1    C11  C9    111.74  3.000
 BZ1  C12   C11  C9    111.12  3.000
 BZ1  H122  C12  H121  106.73  3.000
 BZ1  H122  C12  N3    109.56  3.000
 BZ1  H121  C12  N3    107.31  3.000
 BZ1  H122  C12  C11   108.83  3.000
 BZ1  H121  C12  C11   110.36  3.000
 BZ1  N3    C12  C11   113.81  3.000
 BZ1  H42   C4   H41   106.54  3.000
 BZ1  H42   C4   O1    110.71  3.000
 BZ1  H41   C4   O1    110.59  3.000
 BZ1  H42   C4   C3    110.00  3.000
 BZ1  H41   C4   C3    109.90  3.000
 BZ1  O1    C4   C3    109.08  3.000
 BZ1  H53   C5   H52   108.22  3.000
 BZ1  H53   C5   H51   107.65  3.000
 BZ1  H52   C5   H51   108.01  3.000
 BZ1  H53   C5   C6    110.55  3.000
 BZ1  H52   C5   C6    111.09  3.000
 BZ1  H51   C5   C6    111.19  3.000
 BZ1  C7    S2   C10    89.70  3.000
 BZ1  HN22  N2   HN21  112.20  3.000
 BZ1  HN22  N2   S1    114.69  3.000
 BZ1  HN21  N2   S1    114.74  3.000
 BZ1  C8    C7   S2    113.61  3.000
 BZ1  C8    C7   S1    127.18  3.000
 BZ1  S2    C7   S1    119.20  3.000
 BZ1  H8    C8   C7    123.61  3.000
 BZ1  H8    C8   C9    124.40  3.000
 BZ1  C7    C8   C9    111.98  3.000
 BZ1  N3    S3   O5    109.03  3.000
 BZ1  N3    S3   O2    110.00  3.000
 BZ1  O5    S3   O2    118.98  3.000
 BZ1  N3    S3   C10   100.40  3.000
 BZ1  O5    S3   C10   108.39  3.000
 BZ1  O2    S3   C10   108.42  3.000
 BZ1  C2    N3   S3    117.78  3.000
 BZ1  C2    N3   C12   117.28  3.000
 BZ1  S3    N3   C12   112.20  3.000
 BZ1  H22   C2   H21   106.03  3.000
 BZ1  H22   C2   N3    111.81  3.000
 BZ1  H21   C2   N3    106.14  3.000
 BZ1  H22   C2   C3    111.14  3.000
 BZ1  H21   C2   C3    109.60  3.000
 BZ1  N3    C2   C3    111.81  3.000
 BZ1  C1    O1   C4    112.54  3.000
 BZ1  H13   C1   H12   108.33  3.000
 BZ1  H13   C1   H11A  107.79  3.000
 BZ1  H12   C1   H11A  108.38  3.000
 BZ1  H13   C1   O1    112.04  3.000
 BZ1  H12   C1   O1    108.09  3.000
 BZ1  H11A  C1   O1    112.09  3.000
 BZ1  HN1   N1   C6    108.88  3.000
 BZ1  HN1   N1   C11   111.24  3.000
 BZ1  C6    N1   C11   113.68  3.000
 BZ1  C7    S1   O4    105.23  3.000
 BZ1  C7    S1   O3    107.22  3.000
 BZ1  O4    S1   O3    121.69  3.000
 BZ1  C7    S1   N2    108.00  3.000
 BZ1  O4    S1   N2    107.12  3.000
 BZ1  O3    S1   N2    106.98  3.000
 BZ1  H62   C6   H61   106.25  3.000
 BZ1  H62   C6   N1    108.81  3.000
 BZ1  H61   C6   N1    111.97  3.000
 BZ1  H62   C6   C5    109.25  3.000
 BZ1  H61   C6   C5    109.79  3.000
 BZ1  N1    C6   C5    110.64  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
 BZ1  CONST_01  C7    S2  C10  C9      0.00   0.0  0
 BZ1  CONST_02  S2    C7  C8   C9      0.00   0.0  0
 BZ1  CONST_03  C7    C8  C9   C10     0.00   0.0  0
 BZ1  CONST_04  C8    C7  S2   C10     0.00   0.0  0
 BZ1  CONST_05  C8    C9  C10  S2      0.00   0.0  0
 BZ1  CONST_06  S1    C7  C8   C9    180.00   0.0  0
 BZ1  CONST_07  S1    C7  S2   C10   180.00   0.0  0
 BZ1  CONST_08  H8    C8  C9   C10   180.00   0.0  0
 BZ1  Var_01    N3    S3  C10  C9    -19.41  30.0  1
 BZ1  Var_02    C12   N3  S3   C10    51.35  30.0  1
 BZ1  Var_03    S3    N3  C12  C11   -71.45  30.0  1
 BZ1  Var_04    N2    S1  C7   S2    -97.92  30.0  1
 BZ1  Var_05    C5    C6  N1   C11  -177.13  30.0  1
 BZ1  Var_06    N3    C2  C3   C4   -177.17  30.0  3
 BZ1  Var_07    HN21  N2  S1   C7    -67.84  30.0  3
 BZ1  Var_08    O1    C4  C3   C2   -179.96  30.0  3
 BZ1  Var_09    H11A  C1  O1   C4     61.57  30.0  3
 BZ1  Var_10    H51   C5  C6   N1    -60.06  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
 BZ1  chir_01  C11  C9  C12  N1  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
 BZ1  plan-1  C12  0.020
 BZ1  plan-1  S3   0.020
 BZ1  plan-1  N3   0.020
 BZ1  plan-1  C2   0.020
 BZ1  plan-2  C9   0.020
 BZ1  plan-2  C10  0.020
 BZ1  plan-2  C11  0.020
 BZ1  plan-2  S2   0.020
 BZ1  plan-2  C7   0.020
 BZ1  plan-2  C8   0.020
 BZ1  plan-2  S3   0.020
 BZ1  plan-2  H8   0.020
 BZ1  plan-2  S1   0.020

