# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 23:01:30 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-[(thiophen-2-ylacetyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc3)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c2)CC1
#
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
 J12  J12  N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-[(thiophen-2-ylacetyl)amino]benzamide  ligand  86  43  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J12
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
 J12  C1    C  CH1   0   0.215  -0.2296   -4.8633   -9.7941
 J12  O1    O  O2    0  -0.497  -0.9476   -3.6974   -9.4697
 J12  C7    C  CR6   0   0.428  -0.4300   -2.8115   -8.5859
 J12  C8    C  CR16  0  -0.428  -0.7859   -1.4800   -8.7821
 J12  C9    C  CR6   0   0.420  -0.2953   -0.5030   -7.9196
 J12  C10   C  CR16  0  -0.405   0.5630   -0.8664   -6.8785
 J12  C11   C  CR6   0   0.005   0.8833   -2.1963   -6.6831
 J12  C12   C  CR16  0  -0.417   0.3903   -3.1834   -7.5309
 J12  C13   C  C     0   0.507   1.8165   -2.5796   -5.5785
 J12  O17   O  O     0  -0.478   2.8437   -1.9541   -5.3628
 J12  N18   N  NH1   0  -0.631   1.4368   -3.6607   -4.8774
 J12  C19   C  CH2   0  -0.314   2.3014   -4.3614   -3.9504
 J12  C20   C  CH2   0  -0.459   3.2455   -5.3343   -4.6525
 J12  C21   C  CH2   0  -0.272   2.4852   -6.3810   -5.4562
 J12  N22   N  NT    0  -0.412   3.3253   -7.2628   -6.2381
 J12  C23   C  CH2   0  -0.294   4.1490   -8.1296   -5.4158
 J12  C24   C  CH2   0  -0.288   5.0307   -9.0133   -6.2768
 J12  N25   N  NT    0  -0.416   4.2346   -9.8098   -7.1870
 J12  C26   C  CH2   0  -0.278   3.4099   -8.9471   -8.0078
 J12  C27   C  CH2   0  -0.306   2.5279   -8.0629   -7.1483
 J12  C28   C  CH2   0  -0.270   5.0361  -10.7005   -8.0070
 J12  C35   C  CH2   0  -0.487   5.7897  -11.7593   -7.2127
 J12  C36   C  CH2   0  -0.277   4.8858  -12.6159   -6.3290
 J12  N37   N  NH2   0  -0.792   5.5597  -13.6668   -5.5805
 J12  N40   N  NH1   0  -0.756  -0.5978    0.8546   -8.0267
 J12  C41   C  C     0   0.558  -1.3235    1.5088   -8.9695
 J12  O44   O  O     0  -0.445  -1.8347    0.9792   -9.9351
 J12  C2    C  CH1   0  -0.028  -0.7832   -5.3703  -11.1307
 J12  O2    O  OH1   0  -0.662  -0.8057   -4.3679  -12.1101
 J12  C3    C  CH1   0   0.028  -2.2056   -5.8970  -10.9469
 J12  O3    O  OH1   0  -0.667  -2.7004   -6.4716  -12.1266
 J12  C4    C  CH1   0  -0.020  -2.2384   -6.9488   -9.8365
 J12  O4    O  OH1   0  -0.658  -1.6102   -8.1532  -10.2069
 J12  C5    C  CH1   0  -0.054  -1.6490   -6.3373   -8.5684
 J12  C6    C  CH2   0  -0.186  -1.5573   -7.3281   -7.4202
 J12  O6    O  OH1   0  -0.661  -1.0869   -6.7368   -6.2298
 J12  O5    O  O2    0  -0.505  -0.3286   -5.8562   -8.8184
 J12  S     S  S2    0   0.210  -0.5493    4.0441  -11.1108
 J12  C42   C  CH2   0  -0.686  -1.4686    2.9962   -8.6832
 J12  C43   C  CR5   0  -0.114  -1.7546    3.7974   -9.9044
 J12  C44   C  CR15  0  -0.240  -2.9157    4.4193  -10.2497
 J12  C45   C  CR15  0  -0.182  -2.8347    5.1037  -11.4947
 J12  C46   C  CR15  0  -0.469  -1.6103    4.9851  -12.0752
 J12  H1    H  HCH1  0   0.269   0.8387   -4.6327   -9.8776
 J12  H8    H  HCR6  0   0.294  -1.4273   -1.2287   -9.6115
 J12  H10   H  HCR6  0   0.277   0.9622   -0.1094   -6.2143
 J12  H12   H  HCR6  0   0.281   0.6625   -4.2174   -7.3815
 J12  H18   H  HNH1  0   0.402   0.5189   -4.0386   -5.0448
 J12  H191  H  HCH2  0   0.263   2.8738   -3.6384   -3.3705
 J12  H192  H  HCH2  0   0.258   1.6593   -4.8958   -3.2493
 J12  H201  H  HCH2  0   0.236   3.9185   -4.7851   -5.3158
 J12  H202  H  HCH2  0   0.247   3.8654   -5.8051   -3.8864
 J12  H211  H  HCH2  0   0.196   1.8192   -6.9473   -4.7779
 J12  H212  H  HCH2  0   0.204   1.8420   -5.8522   -6.1693
 J12  H231  H  HCH2  0   0.192   3.5324   -8.7645   -4.7554
 J12  H232  H  HCH2  0   0.242   4.7938   -7.5271   -4.7747
 J12  H241  H  HCH2  0   0.191   5.7601   -8.3832   -6.8170
 J12  H242  H  HCH2  0   0.240   5.5989   -9.6683   -5.6147
 J12  H261  H  HCH2  0   0.236   2.7748   -9.5633   -8.6489
 J12  H262  H  HCH2  0   0.188   4.0189   -8.3085   -8.6718
 J12  H271  H  HCH2  0   0.230   1.9549   -7.4002   -7.8030
 J12  H272  H  HCH2  0   0.193   1.8022   -8.6956   -6.6055
 J12  H281  H  HCH2  0   0.197   5.7519  -10.1364   -8.6310
 J12  H282  H  HCH2  0   0.224   4.3567  -11.2059   -8.7009
 J12  H351  H  HCH2  0   0.220   6.5739  -11.3037   -6.5998
 J12  H352  H  HCH2  0   0.231   6.3094  -12.4036   -7.9286
 J12  H361  H  HCH2  0   0.208   4.1137  -13.0779   -6.9520
 J12  H362  H  HCH2  0   0.220   4.3564  -11.9765   -5.6197
 J12  H371  H  HNH2  0   0.337   6.2487  -13.2505   -4.9654
 J12  H372  H  HNH2  0   0.336   6.0868  -14.2503   -6.2195
 J12  H40   H  HNH1  0   0.423  -0.2048    1.4288   -7.2961
 J12  H2    H  HCH1  0   0.233  -0.1358   -6.2018  -11.4446
 J12  HO2   H  HOH1  0   0.462   0.0726   -4.2826  -12.4932
 J12  H3    H  HCH1  0   0.223  -2.8450   -5.0633  -10.6197
 J12  HO3   H  HOH1  0   0.451  -2.6861   -5.7962  -12.8126
 J12  H4    H  HCH1  0   0.264  -3.2830   -7.2053   -9.6354
 J12  HO4   H  HOH1  0   0.442  -0.6590   -8.0177  -10.2700
 J12  H5    H  HCH1  0   0.245  -2.2961   -5.5095   -8.2523
 J12  H61   H  HCH2  0   0.212  -0.9466   -8.1909   -7.7073
 J12  H62   H  HCH2  0   0.240  -2.5633   -7.7018   -7.2186
 J12  HO6   H  HOH1  0   0.441  -0.1311   -6.6679   -6.2854
 J12  H421  H  HCH2  0   0.296  -0.5850    3.3740   -8.1623
 J12  H422  H  HCH2  0   0.318  -2.3033    3.1112   -7.9855
 J12  H44   H  HCR5  0   0.264  -3.8023    4.3903   -9.6309
 J12  H45   H  HCR5  0   0.266  -3.6507    5.6596  -11.9332
 J12  H46   H  HCR5  0   0.295  -1.2733    5.3999  -13.0124

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
 J12  C1   O1    single    1.407  0.020  1.407
 J12  C1   C2    single    1.533  0.020  1.533
 J12  C1   O5    single    1.396  0.020  1.396
 J12  C1   H1    single    0.970  0.020  1.090
 J12  O1   C7    single    1.354  0.020  1.354
 J12  C7   C8    aromatic  1.392  0.020  1.392
 J12  C7   C12   aromatic  1.387  0.020  1.387
 J12  C8   C9    aromatic  1.393  0.020  1.393
 J12  C8   H8    single    0.930  0.020  1.080
 J12  C9   C10   aromatic  1.397  0.020  1.397
 J12  C9   N40   single    1.395  0.020  1.395
 J12  C10  C11   aromatic  1.382  0.020  1.382
 J12  C10  H10   single    0.930  0.020  1.080
 J12  C11  C12   aromatic  1.391  0.020  1.391
 J12  C11  C13   single    1.496  0.020  1.496
 J12  C12  H12   single    0.930  0.020  1.080
 J12  C13  O17   double    1.222  0.020  1.222
 J12  C13  N18   single    1.343  0.020  1.343
 J12  N18  C19   single    1.448  0.020  1.448
 J12  N18  H18   single    0.860  0.020  1.020
 J12  C19  C20   single    1.527  0.020  1.527
 J12  C19  H191  single    0.970  0.020  1.090
 J12  C19  H192  single    0.970  0.020  1.090
 J12  C20  C21   single    1.523  0.020  1.523
 J12  C20  H201  single    0.970  0.020  1.090
 J12  C20  H202  single    0.970  0.020  1.090
 J12  C21  N22   single    1.447  0.020  1.447
 J12  C21  H211  single    0.970  0.020  1.090
 J12  C21  H212  single    0.970  0.020  1.090
 J12  N22  C23   single    1.451  0.020  1.451
 J12  N22  C27   single    1.451  0.020  1.451
 J12  C23  C24   single    1.516  0.020  1.516
 J12  C23  H231  single    0.970  0.020  1.090
 J12  C23  H232  single    0.970  0.020  1.090
 J12  C24  N25   single    1.448  0.020  1.448
 J12  C24  H241  single    0.970  0.020  1.090
 J12  C24  H242  single    0.970  0.020  1.090
 J12  N25  C26   single    1.448  0.020  1.448
 J12  N25  C28   single    1.452  0.020  1.452
 J12  C26  C27   single    1.516  0.020  1.516
 J12  C26  H261  single    0.970  0.020  1.090
 J12  C26  H262  single    0.970  0.020  1.090
 J12  C27  H271  single    0.970  0.020  1.090
 J12  C27  H272  single    0.970  0.020  1.090
 J12  C28  C35   single    1.523  0.020  1.523
 J12  C28  H281  single    0.970  0.020  1.090
 J12  C28  H282  single    0.970  0.020  1.090
 J12  C35  C36   single    1.527  0.020  1.527
 J12  C35  H351  single    0.970  0.020  1.090
 J12  C35  H352  single    0.970  0.020  1.090
 J12  C36  N37   single    1.456  0.020  1.456
 J12  C36  H361  single    0.970  0.020  1.090
 J12  C36  H362  single    0.970  0.020  1.090
 J12  N37  H371  single    0.890  0.020  1.040
 J12  N37  H372  single    0.890  0.020  1.040
 J12  N40  C41   single    1.358  0.020  1.358
 J12  N40  H40   single    0.860  0.020  1.020
 J12  C41  O44   double    1.214  0.020  1.214
 J12  C41  C42   single    1.522  0.020  1.522
 J12  C2   O2    single    1.402  0.020  1.402
 J12  C2   C3    single    1.528  0.020  1.528
 J12  C2   H2    single    0.970  0.020  1.090
 J12  O2   HO2   single    0.850  0.020  0.980
 J12  C3   O3    single    1.402  0.020  1.402
 J12  C3   C4    single    1.530  0.020  1.530
 J12  C3   H3    single    0.970  0.020  1.090
 J12  O3   HO3   single    0.850  0.020  0.980
 J12  C4   O4    single    1.408  0.020  1.408
 J12  C4   C5    single    1.526  0.020  1.526
 J12  C4   H4    single    0.970  0.020  1.090
 J12  O4   HO4   single    0.850  0.020  0.980
 J12  C5   C6    single    1.519  0.020  1.519
 J12  C5   O5    single    1.427  0.020  1.427
 J12  C5   H5    single    0.970  0.020  1.090
 J12  C6   O6    single    1.410  0.020  1.410
 J12  C6   H61   single    0.970  0.020  1.090
 J12  C6   H62   single    0.970  0.020  1.090
 J12  O6   HO6   single    0.850  0.020  0.980
 J12  S    C43   aromatic  1.723  0.020  1.723
 J12  S    C46   aromatic  1.715  0.020  1.715
 J12  C42  C43   single    1.488  0.020  1.488
 J12  C42  H421  single    0.970  0.020  1.090
 J12  C42  H422  single    0.970  0.020  1.090
 J12  C43  C44   aromatic  1.362  0.020  1.362
 J12  C44  C45   aromatic  1.423  0.020  1.423
 J12  C44  H44   single    0.930  0.020  1.080
 J12  C45  C46   aromatic  1.360  0.020  1.360
 J12  C45  H45   single    0.930  0.020  1.080
 J12  C46  H46   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
 J12  H1    C1   O5    105.79  3.000
 J12  H1    C1   C2    110.80  3.000
 J12  O5    C1   C2    110.41  3.000
 J12  H1    C1   O1    109.90  3.000
 J12  O5    C1   O1    113.09  3.000
 J12  C2    C1   O1    106.90  3.000
 J12  C7    O1   C1    119.83  3.000
 J12  C12   C7   C8    120.98  3.000
 J12  C12   C7   O1    123.16  3.000
 J12  C8    C7   O1    115.85  3.000
 J12  H8    C8   C9    121.50  3.000
 J12  H8    C8   C7    118.91  3.000
 J12  C9    C8   C7    119.59  3.000
 J12  N40   C9   C10   116.33  3.000
 J12  N40   C9   C8    123.98  3.000
 J12  C10   C9   C8    119.70  3.000
 J12  H10   C10  C11   120.03  3.000
 J12  H10   C10  C9    120.09  3.000
 J12  C11   C10  C9    119.87  3.000
 J12  C13   C11  C12   119.29  3.000
 J12  C13   C11  C10   119.71  3.000
 J12  C12   C11  C10   120.96  3.000
 J12  H12   C12  C11   120.38  3.000
 J12  H12   C12  C7    120.74  3.000
 J12  C11   C12  C7    118.87  3.000
 J12  N18   C13  O17   123.88  3.000
 J12  N18   C13  C11   114.53  3.000
 J12  O17   C13  C11   121.58  3.000
 J12  H18   N18  C19   117.98  3.000
 J12  H18   N18  C13   118.23  3.000
 J12  C19   N18  C13   123.69  3.000
 J12  H192  C19  H191  107.00  3.000
 J12  H192  C19  C20   110.34  3.000
 J12  H191  C19  C20   110.05  3.000
 J12  H192  C19  N18   107.28  3.000
 J12  H191  C19  N18   109.47  3.000
 J12  C20   C19  N18   112.52  3.000
 J12  H202  C20  H201  107.02  3.000
 J12  H202  C20  C21   110.93  3.000
 J12  H201  C20  C21   109.42  3.000
 J12  H202  C20  C19   107.64  3.000
 J12  H201  C20  C19   109.86  3.000
 J12  C21   C20  C19   111.84  3.000
 J12  H212  C21  H211  107.00  3.000
 J12  H212  C21  N22   106.45  3.000
 J12  H211  C21  N22   111.64  3.000
 J12  H212  C21  C20   107.74  3.000
 J12  H211  C21  C20   109.19  3.000
 J12  N22   C21  C20   114.46  3.000
 J12  C27   N22  C23   109.76  3.000
 J12  C27   N22  C21   110.85  3.000
 J12  C23   N22  C21   112.79  3.000
 J12  H232  C23  H231  107.23  3.000
 J12  H232  C23  C24   108.17  3.000
 J12  H231  C23  C24   109.21  3.000
 J12  H232  C23  N22   109.80  3.000
 J12  H231  C23  N22   111.43  3.000
 J12  C24   C23  N22   110.88  3.000
 J12  H242  C24  H241  107.17  3.000
 J12  H242  C24  N25   109.73  3.000
 J12  H241  C24  N25   111.67  3.000
 J12  H242  C24  C23   107.95  3.000
 J12  H241  C24  C23   109.21  3.000
 J12  N25   C24  C23   110.96  3.000
 J12  C28   N25  C26   111.08  3.000
 J12  C28   N25  C24   112.89  3.000
 J12  C26   N25  C24   109.97  3.000
 J12  H262  C26  H261  107.08  3.000
 J12  H262  C26  C27   108.93  3.000
 J12  H261  C26  C27   108.87  3.000
 J12  H262  C26  N25   111.79  3.000
 J12  H261  C26  N25   109.12  3.000
 J12  C27   C26  N25   110.94  3.000
 J12  H272  C27  H271  107.26  3.000
 J12  H272  C27  C26   109.06  3.000
 J12  H271  C27  C26   108.59  3.000
 J12  H272  C27  N22   111.63  3.000
 J12  H271  C27  N22   109.23  3.000
 J12  C26   C27  N22   110.95  3.000
 J12  H282  C28  H281  106.25  3.000
 J12  H282  C28  C35   108.47  3.000
 J12  H281  C28  C35   109.21  3.000
 J12  H282  C28  N25   107.37  3.000
 J12  H281  C28  N25   111.31  3.000
 J12  C35   C28  N25   113.89  3.000
 J12  H352  C35  H351  105.73  3.000
 J12  H352  C35  C36   109.23  3.000
 J12  H351  C35  C36   109.48  3.000
 J12  H352  C35  C28   107.64  3.000
 J12  H351  C35  C28   110.93  3.000
 J12  C36   C35  C28   113.51  3.000
 J12  H362  C36  H361  105.95  3.000
 J12  H362  C36  N37   108.26  3.000
 J12  H361  C36  N37   108.33  3.000
 J12  H362  C36  C35   109.54  3.000
 J12  H361  C36  C35   108.97  3.000
 J12  N37   C36  C35   115.38  3.000
 J12  H372  N37  H371  105.42  3.000
 J12  H372  N37  C36   109.41  3.000
 J12  H371  N37  C36   109.29  3.000
 J12  H40   N40  C41   115.90  3.000
 J12  H40   N40  C9    114.45  3.000
 J12  C41   N40  C9    129.65  3.000
 J12  C42   C41  O44   122.40  3.000
 J12  C42   C41  N40   113.04  3.000
 J12  O44   C41  N40   124.55  3.000
 J12  H2    C2   C3    108.77  3.000
 J12  H2    C2   O2    110.54  3.000
 J12  C3    C2   O2    108.40  3.000
 J12  H2    C2   C1    106.64  3.000
 J12  C3    C2   C1    110.20  3.000
 J12  O2    C2   C1    112.24  3.000
 J12  HO2   O2   C2    109.09  3.000
 J12  H3    C3   C4    107.01  3.000
 J12  H3    C3   O3    110.83  3.000
 J12  C4    C3   O3    108.74  3.000
 J12  H3    C3   C2    108.39  3.000
 J12  C4    C3   C2    110.14  3.000
 J12  O3    C3   C2    111.63  3.000
 J12  HO3   O3   C3    107.86  3.000
 J12  H4    C4   C5    108.05  3.000
 J12  H4    C4   O4    105.89  3.000
 J12  C5    C4   O4    112.89  3.000
 J12  H4    C4   C3    108.36  3.000
 J12  C5    C4   C3    108.62  3.000
 J12  O4    C4   C3    112.81  3.000
 J12  HO4   O4   C4    109.73  3.000
 J12  H5    C5   O5    109.98  3.000
 J12  H5    C5   C6    108.05  3.000
 J12  O5    C5   C6    107.24  3.000
 J12  H5    C5   C4    108.29  3.000
 J12  O5    C5   C4    110.29  3.000
 J12  C6    C5   C4    112.95  3.000
 J12  H62   C6   H61   107.01  3.000
 J12  H62   C6   O6    107.16  3.000
 J12  H61   C6   O6    111.44  3.000
 J12  H62   C6   C5    107.89  3.000
 J12  H61   C6   C5    110.44  3.000
 J12  O6    C6   C5    112.62  3.000
 J12  HO6   O6   C6    108.27  3.000
 J12  C5    O5   C1    115.33  3.000
 J12  C46   S    C43    92.26  3.000
 J12  H422  C42  H421  106.05  3.000
 J12  H422  C42  C43   108.67  3.000
 J12  H421  C42  C43   111.12  3.000
 J12  H422  C42  C41   107.19  3.000
 J12  H421  C42  C41   110.51  3.000
 J12  C43   C42  C41   112.96  3.000
 J12  C44   C43  C42   128.16  3.000
 J12  C44   C43  S     110.71  3.000
 J12  C42   C43  S     121.14  3.000
 J12  H44   C44  C45   124.06  3.000
 J12  H44   C44  C43   122.80  3.000
 J12  C45   C44  C43   113.14  3.000
 J12  H45   C45  C46   123.47  3.000
 J12  H45   C45  C44   124.03  3.000
 J12  C46   C45  C44   112.50  3.000
 J12  H46   C46  C45   128.20  3.000
 J12  H46   C46  S     120.41  3.000
 J12  C45   C46  S     111.39  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
 J12  CONST_01  C10   C9   C8   C7     0.00   0.0  0
 J12  CONST_02  C10   C11  C12  C7     0.00   0.0  0
 J12  CONST_03  C11   C12  C7   C8     0.00   0.0  0
 J12  CONST_04  C11   C10  C9   C8     0.00   0.0  0
 J12  CONST_05  C12   C7   C8   C9     0.00   0.0  0
 J12  CONST_06  C12   C11  C10  C9     0.00   0.0  0
 J12  CONST_07  C45   C44  C43  S      0.00   0.0  0
 J12  CONST_08  C44   C45  C46  S      0.00   0.0  0
 J12  CONST_09  C45   C46  S    C43    0.00   0.0  0
 J12  CONST_10  C46   C45  C44  C43    0.00   0.0  0
 J12  CONST_11  C46   S    C43  C44    0.00   0.0  0
 J12  CONST_12  C9    C8   C7   O1   180.00   0.0  0
 J12  CONST_13  C11   C12  C7   O1   180.00   0.0  0
 J12  CONST_14  N40   C9   C8   C7   180.00   0.0  0
 J12  CONST_15  C13   C11  C12  C7   180.00   0.0  0
 J12  CONST_16  C13   C11  C10  C9   180.00   0.0  0
 J12  CONST_17  N40   C9   C10  C11  180.00   0.0  0
 J12  CONST_18  C46   S    C43  C42  180.00   0.0  0
 J12  CONST_19  C45   C44  C43  C42  180.00   0.0  0
 J12  CONST_20  H12   C12  C7   C8   180.00   0.0  0
 J12  CONST_21  H10   C10  C9   C8   180.00   0.0  0
 J12  CONST_22  H8    C8   C9   C10  180.00   0.0  0
 J12  CONST_23  H44   C44  C43  S    180.00   0.0  0
 J12  CONST_24  H45   C45  C46  S    180.00   0.0  0
 J12  CONST_25  H46   C46  S    C43  180.00   0.0  0
 J12  CONST_26  C41   N40  C9   C8     0.00   0.0  0
 J12  CONST_27  C41   N40  C9   C10  180.00   0.0  0
 J12  CONST_28  H40   N40  C9   C8   180.00   0.0  0
 J12  CONST_29  O44   C41  N40  C9     0.00   0.0  0
 J12  CONST_30  C42   C41  N40  C9   180.00   0.0  0
 J12  CONST_31  C19   N18  C13  C11  180.00   0.0  0
 J12  CONST_32  H18   N18  C13  C11    0.00   0.0  0
 J12  CONST_33  C19   N18  C13  O17    0.00   0.0  0
 J12  Var_01    N25   C24  C23  N22  -57.62  30.0  1
 J12  Var_02    N25   C26  C27  N22   57.57  30.0  1
 J12  Var_03    C26   C27  N22  C23  -57.04  30.0  1
 J12  Var_04    C26   N25  C24  C23   56.95  30.0  1
 J12  Var_05    C27   N22  C23  C24   57.03  30.0  1
 J12  Var_06    C27   C26  N25  C24  -56.89  30.0  1
 J12  Var_07    C8    C7   O1   C1   149.63  30.0  2
 J12  Var_08    O17   C13  C11  C10  -43.99  30.0  2
 J12  Var_09    C23   N22  C21  C20   66.68  30.0  3
 J12  Var_10    C35   C28  N25  C24   63.56  30.0  3
 J12  Var_11    S     C43  C42  C41  -70.72  30.0  2
 J12  Var_12    N22   C21  C20  C19  174.95  30.0  3
 J12  Var_13    C36   C35  C28  N25   55.82  30.0  3
 J12  Var_14    C43   C42  C41  N40  156.87  30.0  3
 J12  Var_15    C20   C19  N18  C13  -81.43  30.0  3
 J12  Var_16    C21   C20  C19  N18  -58.68  30.0  3
 J12  Var_17    N37   C36  C35  C28  178.30  30.0  3
 J12  Var_18    H371  N37  C36  C35   60.24  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
 J12  chir_01  C1  O1  C2  O5  positiv
 J12  chir_02  C2  O2  C1  C3  negativ
 J12  chir_03  C3  O3  C2  C4  positiv
 J12  chir_04  C4  O4  C5  C3  negativ
 J12  chir_05  C5  O5  C4  C6  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
 J12  plan-1  S    0.020
 J12  plan-1  C42  0.020
 J12  plan-1  C43  0.020
 J12  plan-1  C44  0.020
 J12  plan-1  C45  0.020
 J12  plan-1  C46  0.020
 J12  plan-1  H44  0.020
 J12  plan-1  H45  0.020
 J12  plan-1  H46  0.020
 J12  plan-2  O1   0.020
 J12  plan-2  C7   0.020
 J12  plan-2  C8   0.020
 J12  plan-2  C9   0.020
 J12  plan-2  C10  0.020
 J12  plan-2  C11  0.020
 J12  plan-2  C12  0.020
 J12  plan-2  C13  0.020
 J12  plan-2  N40  0.020
 J12  plan-2  H8   0.020
 J12  plan-2  H10  0.020
 J12  plan-2  H12  0.020
 J12  plan-3  C9   0.020
 J12  plan-3  N40  0.020
 J12  plan-3  C41  0.020
 J12  plan-3  O44  0.020
 J12  plan-3  C42  0.020
 J12  plan-3  H40  0.020
 J12  plan-4  C11  0.020
 J12  plan-4  C13  0.020
 J12  plan-4  O17  0.020
 J12  plan-4  N18  0.020
 J12  plan-4  C19  0.020
 J12  plan-4  H18  0.020

