# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 21:22:12 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (1,1-dioxido-1,2-thiazetidin-2-yl)(morpholin-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCOCC1)N2CC[S]2(=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
 JZA  JZA  (1,1-dioxido-1,2-thiazetidin-2-yl)(morpholin-4-yl)methanone  ligand  26  14  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JZA
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
 JZA  C11   C  CH2   0  -0.325  -1.8875  -1.2819   0.2853
 JZA  C13   C  CH2   0  -0.152  -2.9861  -1.3633  -0.7657
 JZA  O14   O  O2    0  -0.475  -4.0467  -0.4778  -0.4952
 JZA  C12   C  CH2   0  -0.166  -3.5940   0.8581  -0.4463
 JZA  C10   C  CH2   0  -0.315  -2.5340   1.0308   0.6254
 JZA  N9    N  NT    0  -0.488  -1.4371   0.0971   0.4126
 JZA  C7    C  C     0   0.745  -0.2326   0.5632   0.0251
 JZA  O8    O  O     0  -0.489  -0.0060   1.7096  -0.3237
 JZA  N6    N  N     0  -0.676   0.8246  -0.3440   0.0483
 JZA  C5    C  C     0  -0.235   1.1652  -1.4238   0.9967
 JZA  C4    C  C     0  -0.633   2.6758  -1.3603   0.7294
 JZA  S1    S  S     0   1.397   2.4244   0.1791  -0.1611
 JZA  O2    O  OS    0  -0.633   2.8133   0.1865  -1.5554
 JZA  O3    O  OS    0  -0.626   2.7614   1.3322   0.6511
 JZA  H11   H  HCH2  0   0.250  -2.2526  -1.6352   1.2531
 JZA  H11A  H  HCH2  0   0.254  -1.0804  -1.9374  -0.0284
 JZA  H13   H  HCH2  0   0.201  -2.5510  -1.1538  -1.7532
 JZA  H13A  H  HCH2  0   0.239  -3.3964  -2.3739  -0.7847
 JZA  H12   H  HCH2  0   0.203  -3.1868   1.1640  -1.4200
 JZA  H12A  H  HCH2  0   0.236  -4.4549   1.4897  -0.2237
 JZA  H10   H  HCH2  0   0.268  -2.1621   2.0522   0.6304
 JZA  H10A  H  HCH2  0   0.245  -2.9647   0.8257   1.6099
 JZA  H5    H  H     0   0.276   0.9019  -1.1740   2.0232
 JZA  H5A   H  H     0   0.270   0.7349  -2.3820   0.7205
 JZA  H4    H  H     0   0.317   3.3176  -1.2449   1.5982
 JZA  H4A   H  H     0   0.312   3.0451  -2.1449   0.0733

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
 JZA  C11  C13   single  1.523  0.020  1.523
 JZA  C11  N9    single  1.456  0.020  1.456
 JZA  C13  O14   single  1.408  0.020  1.408
 JZA  O14  C12   single  1.411  0.020  1.411
 JZA  C12  C10   single  1.517  0.020  1.517
 JZA  C10  N9    single  1.456  0.020  1.456
 JZA  N9   C7    single  1.348  0.020  1.348
 JZA  C7   O8    double  1.219  0.020  1.219
 JZA  C7   N6    single  1.393  0.020  1.393
 JZA  N6   C5    single  1.477  0.020  1.477
 JZA  N6   S1    single  1.696  0.020  1.696
 JZA  C5   C4    single  1.535  0.020  1.535
 JZA  C4   S1    single  1.796  0.020  1.796
 JZA  S1   O2    double  1.448  0.020  1.448
 JZA  S1   O3    double  1.450  0.020  1.450
 JZA  C11  H11   single  0.970  0.020  1.090
 JZA  C11  H11A  single  0.970  0.020  1.090
 JZA  C13  H13   single  0.970  0.020  1.090
 JZA  C13  H13A  single  0.970  0.020  1.090
 JZA  C12  H12   single  0.970  0.020  1.090
 JZA  C12  H12A  single  0.970  0.020  1.090
 JZA  C10  H10   single  0.970  0.020  1.090
 JZA  C10  H10A  single  0.970  0.020  1.090
 JZA  C5   H5    single  0.970  0.020  1.090
 JZA  C5   H5A   single  0.970  0.020  1.090
 JZA  C4   H4    single  0.970  0.020  1.090
 JZA  C4   H4A   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
 JZA  H11A  C11  H11  107.99  3.000
 JZA  H11A  C11  N9   111.52  3.000
 JZA  H11   C11  N9   109.39  3.000
 JZA  H11A  C11  C13  107.74  3.000
 JZA  H11   C11  C13  110.67  3.000
 JZA  N9    C11  C13  109.52  3.000
 JZA  H13A  C13  H13  108.05  3.000
 JZA  H13A  C13  O14  107.62  3.000
 JZA  H13   C13  O14  110.54  3.000
 JZA  H13A  C13  C11  109.45  3.000
 JZA  H13   C13  C11  108.93  3.000
 JZA  O14   C13  C11  112.17  3.000
 JZA  C12   O14  C13  111.12  3.000
 JZA  H12A  C12  H12  108.19  3.000
 JZA  H12A  C12  C10  109.96  3.000
 JZA  H12   C12  C10  109.59  3.000
 JZA  H12A  C12  O14  107.58  3.000
 JZA  H12   C12  O14  110.59  3.000
 JZA  C10   C12  O14  110.87  3.000
 JZA  H10A  C10  H10  107.87  3.000
 JZA  H10A  C10  N9   107.93  3.000
 JZA  H10   C10  N9   110.21  3.000
 JZA  H10A  C10  C12  109.83  3.000
 JZA  H10   C10  C12  110.44  3.000
 JZA  N9    C10  C12  110.49  3.000
 JZA  C7    N9   C10  119.56  3.000
 JZA  C7    N9   C11  125.34  3.000
 JZA  C10   N9   C11  112.77  3.000
 JZA  N6    C7   O8   118.42  3.000
 JZA  N6    C7   N9   116.61  3.000
 JZA  O8    C7   N9   124.97  3.000
 JZA  S1    N6   C5    95.00  3.000
 JZA  S1    N6   C7   120.85  3.000
 JZA  C5    N6   C7   131.43  3.000
 JZA  H5A   C5   H5   110.26  3.000
 JZA  H5A   C5   C4   112.46  3.000
 JZA  H5    C5   C4   113.11  3.000
 JZA  H5A   C5   N6   112.98  3.000
 JZA  H5    C5   N6   112.45  3.000
 JZA  C4    C5   N6    94.87  3.000
 JZA  H4A   C4   H4   111.02  3.000
 JZA  H4A   C4   S1   111.52  3.000
 JZA  H4    C4   S1   112.84  3.000
 JZA  H4A   C4   C5   114.16  3.000
 JZA  H4    C4   C5   116.52  3.000
 JZA  S1    C4   C5    89.09  3.000
 JZA  O3    S1   O2   118.23  3.000
 JZA  O3    S1   C4   111.80  3.000
 JZA  O2    S1   C4   116.38  3.000
 JZA  O3    S1   N6   113.28  3.000
 JZA  O2    S1   N6   111.95  3.000
 JZA  C4    S1   N6    78.84  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
 JZA  CONST_02  N6   C7   N9   C10  180.00   0.0  0
 JZA  CONST_04  S1   N6   C7   N9   180.00   0.0  0
 JZA  CONST_06  O8   C7   N9   C10    0.00   0.0  0
 JZA  CONST_08  S1   N6   C7   O8     0.00   0.0  0
 JZA  Var_01    C12  C10  N9   C11  -52.90  30.0  1
 JZA  Var_02    C10  N9   C11  C13   51.78  30.0  1
 JZA  Var_03    N9   C11  C13  O14  -54.61  30.0  1
 JZA  Var_04    N9   C10  C12  O14   55.55  30.0  1
 JZA  Var_05    S1   C4   C5   N6    11.61  30.0  1
 JZA  Var_06    H13  C13  O14  C12  -62.55  30.0  1

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
 JZA  plan-1  C11  0.020
 JZA  plan-1  C10  0.020
 JZA  plan-1  N9   0.020
 JZA  plan-1  C7   0.020
 JZA  plan-1  O8   0.020
 JZA  plan-1  N6   0.020
 JZA  plan-1  C5   0.020
 JZA  plan-1  S1   0.020

