# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 22:11:39 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: tert-butyl ({1-[(3S,5S)-5-({(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidin-1-yl}carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)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
 JKT  JKT  'tert-butyl ({1-[(3S,5S)-5-({(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidin-1-yl}carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)carbamate'  ligand  81  40  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JKT
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
 JKT  C14   C  CH2   0  -0.607   -3.8500  -1.4561   0.8437
 JKT  C15   C  CH2   0  -0.405   -5.3267  -1.4541   0.4835
 JKT  C16   C  CH2   0  -0.509   -5.8126  -2.8624   0.1369
 JKT  C17   C  CR6   0   0.137   -7.2678  -2.8790  -0.2378
 JKT  C18   C  CR16  0  -0.314   -7.6670  -2.6797  -1.5580
 JKT  C22   C  CR16  0  -0.313   -8.2526  -3.0480   0.7334
 JKT  C19   C  CR16  0  -0.239   -9.0125  -2.6522  -1.9009
 JKT  C21   C  CR16  0  -0.240   -9.5996  -3.0213   0.3963
 JKT  C20   C  CR16  0  -0.275   -9.9845  -2.8229  -0.9235
 JKT  C12   C  C     0   0.579   -3.2977  -0.0823   1.1458
 JKT  O13   O  O     0  -0.493   -3.9802   0.9303   1.0987
 JKT  N11   N  NT    0  -0.469   -1.9899  -0.0308   1.4863
 JKT  C23   C  CH2   0  -0.278   -1.0693  -1.1467   1.4072
 JKT  C10   C  CH1   0  -0.241   -1.3191   1.2373   1.6181
 JKT  C8    C  C     0   0.586   -1.1090   1.8738   0.2377
 JKT  O9    O  O     0  -0.498   -1.3207   1.2211  -0.7747
 JKT  C25   C  CH2   0  -0.469    0.0011   0.8734   2.3097
 JKT  C24   C  CH1   0  -0.128    0.2452  -0.6147   2.0022
 JKT  N26   N  NR5   0  -0.272    1.3758  -0.8512   1.1249
 JKT  N27   N  N     0  -0.097    2.4380  -1.4970   1.5795
 JKT  N28   N  N     0  -0.305    3.3066  -1.5528   0.6321
 JKT  C30   C  CR15  0  -0.091    1.5610  -0.4668  -0.1507
 JKT  C29   C  CR5   0   0.140    2.8131  -0.9286  -0.4597
 JKT  C31   C  CH2   0  -0.387    3.5711  -0.8078  -1.7420
 JKT  N32   N  NH1   0  -0.647    4.9182  -0.3317  -1.5564
 JKT  O34   O  O     0  -0.515    5.9147  -2.3712  -1.6115
 JKT  C33   C  C     0   0.764    5.9648  -1.1762  -1.4076
 JKT  O35   O  O2    0  -0.505    7.0480  -0.4934  -1.0386
 JKT  C36   C  CT    0   0.192    8.3478  -1.1177  -0.8686
 JKT  C39   C  CH3   0  -0.672    8.8542  -1.6838  -2.1895
 JKT  C37   C  CH3   0  -0.660    9.2329   0.0436  -0.4320
 JKT  C38   C  CH3   0  -0.671    8.3139  -2.1784   0.2253
 JKT  N7    N  NR5   0  -0.461   -0.6652   3.1398   0.2182
 JKT  C3    C  CR15  0  -0.097   -0.4398   3.8740  -1.0231
 JKT  C1    C  CH1   0   0.162    1.0184   3.7825  -1.4849
 JKT  N2    N  NH2   0  -0.797    1.1604   4.5293  -2.7012
 JKT  C4    C  CH2   0  -0.471   -0.8118   5.3317  -0.6750
 JKT  C5    C  CH2   0  -0.445   -1.2614   5.3062   0.7888
 JKT  C6    C  CH2   0  -0.315   -0.5818   4.0621   1.3420
 JKT  OXT   O  OH1   0  -0.657    1.3700   2.4173  -1.5751
 JKT  H141  H  HCH2  0   0.271   -3.6730  -2.1146   1.7009
 JKT  H142  H  HCH2  0   0.268   -3.2685  -1.8901   0.0223
 JKT  H151  H  HCH2  0   0.234   -5.9188  -1.0610   1.3133
 JKT  H152  H  HCH2  0   0.234   -5.5024  -0.7919  -0.3672
 JKT  H161  H  HCH2  0   0.240   -5.2115  -3.2578  -0.6866
 JKT  H162  H  HCH2  0   0.240   -5.6439  -3.5240   0.9908
 JKT  H18   H  HCR6  0   0.245   -6.9150  -2.5497  -2.3280
 JKT  H22   H  HCR6  0   0.245   -7.9619  -3.2075   1.7657
 JKT  H19   H  HCR6  0   0.252   -9.3012  -2.4999  -2.9333
 JKT  H21   H  HCR6  0   0.252  -10.3494  -3.1582   1.1651
 JKT  H20   H  HCR6  0   0.252  -11.0340  -2.8042  -1.1880
 JKT  H231  H  HCH2  0   0.281   -1.4325  -1.9984   1.9812
 JKT  H232  H  HCH2  0   0.265   -0.9246  -1.4827   0.3765
 JKT  H10   H  HCH1  0   0.301   -1.9146   1.8999   2.2463
 JKT  H24   H  HCH1  0   0.314    0.4937  -1.1477   2.9172
 JKT  H251  H  HCH2  0   0.284    0.8372   1.4985   1.9966
 JKT  H252  H  HCH2  0   0.292   -0.1093   1.0001   3.3855
 JKT  H30   H  HCR5  0   0.331    0.8306   0.0835  -0.7192
 JKT  H311  H  HCH2  0   0.274    3.6134  -1.7696  -2.2526
 JKT  H312  H  HCH2  0   0.269    3.0406  -0.1293  -2.4113
 JKT  H32   H  HNH1  0   0.395    5.0400   0.6273  -1.2721
 JKT  H391  H  HCH3  0   0.235    8.8261  -0.9279  -2.9760
 JKT  H392  H  HCH3  0   0.234    9.8920  -1.9977  -2.0714
 JKT  H393  H  HCH3  0   0.246    8.2819  -2.5495  -2.5154
 JKT  H371  H  HCH3  0   0.237    8.8857   0.4792   0.5065
 JKT  H372  H  HCH3  0   0.230   10.2528  -0.3085  -0.2780
 JKT  H373  H  HCH3  0   0.237    9.2626   0.8304  -1.1875
 JKT  H381  H  HCH3  0   0.246    7.7723  -3.0707  -0.0784
 JKT  H382  H  HCH3  0   0.233    9.3353  -2.4749   0.4663
 JKT  H383  H  HCH3  0   0.235    7.8608  -1.7873   1.1376
 JKT  H3    H  HCR5  0   0.260   -1.0863   3.4649  -1.8031
 JKT  H61C  H  HCH2  0   0.268   -1.0633   3.6788   2.2373
 JKT  H62C  H  HCH2  0   0.248    0.4649   4.2624   1.5904
 JKT  H41C  H  HCH2  0   0.244    0.0573   5.9781  -0.7967
 JKT  H42C  H  HCH2  0   0.252   -1.5863   5.7161  -1.3366
 JKT  H21N  H  HNH2  0   0.357    2.1305   4.5949  -2.9805
 JKT  H22N  H  HNH2  0   0.344    0.6584   4.0841  -3.4602
 JKT  H51C  H  HCH2  0   0.247   -0.9803   6.2082   1.3313
 JKT  H52C  H  HCH2  0   0.239   -2.3439   5.1919   0.8662
 JKT  HOXT  H  HOH1  0   0.445    2.3291   2.3628  -1.6278
 JKT  H1C   H  HCH1  0   0.207    1.6489   4.2741  -0.7318

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
 JKT  O13  C12   double    1.222  0.020  1.222
 JKT  C12  C14   single    1.511  0.020  1.511
 JKT  C12  N11   single    1.352  0.020  1.352
 JKT  C14  C15   single    1.520  0.020  1.520
 JKT  C15  C16   single    1.530  0.020  1.530
 JKT  C16  C17   single    1.503  0.020  1.503
 JKT  C17  C18   aromatic  1.393  0.020  1.393
 JKT  C17  C22   aromatic  1.393  0.020  1.393
 JKT  C18  C19   aromatic  1.389  0.020  1.389
 JKT  C19  C20   aromatic  1.389  0.020  1.389
 JKT  C20  C21   aromatic  1.389  0.020  1.389
 JKT  C21  C22   aromatic  1.389  0.020  1.389
 JKT  N11  C23   single    1.449  0.020  1.449
 JKT  N11  C10   single    1.441  0.020  1.441
 JKT  C23  C24   single    1.538  0.020  1.538
 JKT  C10  C8    single    1.535  0.020  1.535
 JKT  C10  C25   single    1.534  0.020  1.534
 JKT  C8   O9    double    1.223  0.020  1.223
 JKT  C8   N7    single    1.342  0.020  1.342
 JKT  N7   C3    single    1.460  0.020  1.460
 JKT  N7   C6    single    1.456  0.020  1.456
 JKT  C3   C1    single    1.532  0.020  1.532
 JKT  C3   C4    single    1.544  0.020  1.544
 JKT  C1   N2    single    1.434  0.020  1.434
 JKT  C1   OXT   single    1.413  0.020  1.413
 JKT  C4   C5    single    1.531  0.020  1.531
 JKT  C5   C6    single    1.522  0.020  1.522
 JKT  C25  C24   single    1.539  0.020  1.539
 JKT  C24  N26   single    1.450  0.020  1.450
 JKT  N26  N27   aromatic  1.324  0.020  1.324
 JKT  N26  C30   aromatic  1.345  0.020  1.345
 JKT  N27  N28   aromatic  1.286  0.020  1.286
 JKT  N28  C29   aromatic  1.351  0.020  1.351
 JKT  C30  C29   aromatic  1.370  0.020  1.370
 JKT  C29  C31   single    1.494  0.020  1.494
 JKT  C31  N32   single    1.441  0.020  1.441
 JKT  N32  C33   single    1.353  0.020  1.353
 JKT  C33  O34   double    1.213  0.020  1.213
 JKT  C33  O35   single    1.333  0.020  1.333
 JKT  O35  C36   single    1.452  0.020  1.452
 JKT  C36  C39   single    1.524  0.020  1.524
 JKT  C36  C37   single    1.524  0.020  1.524
 JKT  C36  C38   single    1.524  0.020  1.524
 JKT  C14  H141  single    0.970  0.020  1.090
 JKT  C14  H142  single    0.970  0.020  1.090
 JKT  C15  H151  single    0.970  0.020  1.090
 JKT  C15  H152  single    0.970  0.020  1.090
 JKT  C16  H161  single    0.970  0.020  1.090
 JKT  C16  H162  single    0.970  0.020  1.090
 JKT  C18  H18   single    0.930  0.020  1.080
 JKT  C22  H22   single    0.930  0.020  1.080
 JKT  C19  H19   single    0.930  0.020  1.080
 JKT  C20  H20   single    0.930  0.020  1.080
 JKT  C21  H21   single    0.930  0.020  1.080
 JKT  C23  H231  single    0.970  0.020  1.090
 JKT  C23  H232  single    0.970  0.020  1.090
 JKT  C10  H10   single    0.970  0.020  1.090
 JKT  C24  H24   single    0.970  0.020  1.090
 JKT  C25  H251  single    0.970  0.020  1.090
 JKT  C25  H252  single    0.970  0.020  1.090
 JKT  C3   H3    single    0.970  0.020  1.090
 JKT  C6   H61C  single    0.970  0.020  1.090
 JKT  C6   H62C  single    0.970  0.020  1.090
 JKT  C4   H41C  single    0.970  0.020  1.090
 JKT  C4   H42C  single    0.970  0.020  1.090
 JKT  N2   H21N  single    0.890  0.020  1.040
 JKT  N2   H22N  single    0.890  0.020  1.040
 JKT  C5   H51C  single    0.970  0.020  1.090
 JKT  C5   H52C  single    0.970  0.020  1.090
 JKT  C30  H30   single    0.930  0.020  1.080
 JKT  C31  H311  single    0.970  0.020  1.090
 JKT  C31  H312  single    0.970  0.020  1.090
 JKT  N32  H32   single    0.860  0.020  1.020
 JKT  C39  H391  single    0.970  0.020  1.090
 JKT  C39  H392  single    0.970  0.020  1.090
 JKT  C39  H393  single    0.970  0.020  1.090
 JKT  C37  H371  single    0.970  0.020  1.090
 JKT  C37  H372  single    0.970  0.020  1.090
 JKT  C37  H373  single    0.970  0.020  1.090
 JKT  C38  H381  single    0.970  0.020  1.090
 JKT  C38  H382  single    0.970  0.020  1.090
 JKT  C38  H383  single    0.970  0.020  1.090
 JKT  OXT  HOXT  single    0.850  0.020  0.980
 JKT  C1   H1C   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
 JKT  H142  C14  H141  105.23  3.000
 JKT  H142  C14  C12   108.42  3.000
 JKT  H141  C14  C12   109.33  3.000
 JKT  H142  C14  C15   109.78  3.000
 JKT  H141  C14  C15   110.07  3.000
 JKT  C12   C14  C15   113.66  3.000
 JKT  H152  C15  H151  106.63  3.000
 JKT  H152  C15  C16   109.31  3.000
 JKT  H151  C15  C16   109.34  3.000
 JKT  H152  C15  C14   109.97  3.000
 JKT  H151  C15  C14   110.30  3.000
 JKT  C16   C15  C14   111.17  3.000
 JKT  H162  C16  H161  106.54  3.000
 JKT  H162  C16  C17   109.72  3.000
 JKT  H161  C16  C17   109.91  3.000
 JKT  H162  C16  C15   109.34  3.000
 JKT  H161  C16  C15   109.21  3.000
 JKT  C17   C16  C15   111.98  3.000
 JKT  C22   C17  C18   118.37  3.000
 JKT  C22   C17  C16   120.79  3.000
 JKT  C18   C17  C16   120.80  3.000
 JKT  H18   C18  C19   119.62  3.000
 JKT  H18   C18  C17   119.43  3.000
 JKT  C19   C18  C17   120.95  3.000
 JKT  H22   C22  C21   119.61  3.000
 JKT  H22   C22  C17   119.47  3.000
 JKT  C21   C22  C17   120.93  3.000
 JKT  H19   C19  C20   120.10  3.000
 JKT  H19   C19  C18   119.78  3.000
 JKT  C20   C19  C18   120.12  3.000
 JKT  H21   C21  C20   120.06  3.000
 JKT  H21   C21  C22   119.80  3.000
 JKT  C20   C21  C22   120.14  3.000
 JKT  H20   C20  C21   120.22  3.000
 JKT  H20   C20  C19   120.29  3.000
 JKT  C21   C20  C19   119.49  3.000
 JKT  N11   C12  O13   121.21  3.000
 JKT  N11   C12  C14   116.00  3.000
 JKT  O13   C12  C14   122.79  3.000
 JKT  C10   N11  C23   112.77  3.000
 JKT  C10   N11  C12   120.46  3.000
 JKT  C23   N11  C12   124.85  3.000
 JKT  H232  C23  H231  107.48  3.000
 JKT  H232  C23  C24   110.97  3.000
 JKT  H231  C23  C24   110.59  3.000
 JKT  H232  C23  N11   111.85  3.000
 JKT  H231  C23  N11   111.19  3.000
 JKT  C24   C23  N11   104.81  3.000
 JKT  H10   C10  C25   110.76  3.000
 JKT  H10   C10  C8    109.94  3.000
 JKT  C25   C10  C8    112.71  3.000
 JKT  H10   C10  N11   109.47  3.000
 JKT  C25   C10  N11   103.48  3.000
 JKT  C8    C10  N11   110.28  3.000
 JKT  N7    C8   O9    123.28  3.000
 JKT  N7    C8   C10   116.73  3.000
 JKT  O9    C8   C10   119.97  3.000
 JKT  H252  C25  H251  107.15  3.000
 JKT  H252  C25  C24   109.03  3.000
 JKT  H251  C25  C24   112.05  3.000
 JKT  H252  C25  C10   109.30  3.000
 JKT  H251  C25  C10   113.24  3.000
 JKT  C24   C25  C10   106.01  3.000
 JKT  H24   C24  N26   104.53  3.000
 JKT  H24   C24  C25   109.99  3.000
 JKT  N26   C24  C25   113.71  3.000
 JKT  H24   C24  C23   110.57  3.000
 JKT  N26   C24  C23   112.08  3.000
 JKT  C25   C24  C23   106.03  3.000
 JKT  C30   N26  N27   110.77  3.000
 JKT  C30   N26  C24   129.37  3.000
 JKT  N27   N26  C24   119.83  3.000
 JKT  N28   N27  N26   108.07  3.000
 JKT  C29   N28  N27   109.17  3.000
 JKT  H30   C30  C29   132.31  3.000
 JKT  H30   C30  N26   123.60  3.000
 JKT  C29   C30  N26   104.09  3.000
 JKT  C31   C29  C30   129.04  3.000
 JKT  C31   C29  N28   123.06  3.000
 JKT  C30   C29  N28   107.90  3.000
 JKT  H312  C31  H311  106.28  3.000
 JKT  H312  C31  N32   109.16  3.000
 JKT  H311  C31  N32   108.40  3.000
 JKT  H312  C31  C29   109.28  3.000
 JKT  H311  C31  C29   110.51  3.000
 JKT  N32   C31  C29   112.98  3.000
 JKT  H32   N32  C33   118.01  3.000
 JKT  H32   N32  C31   117.63  3.000
 JKT  C33   N32  C31   122.09  3.000
 JKT  O35   C33  O34   125.79  3.000
 JKT  O35   C33  N32   109.84  3.000
 JKT  O34   C33  N32   124.36  3.000
 JKT  C36   O35  C33   122.67  3.000
 JKT  C38   C36  C37   109.73  3.000
 JKT  C38   C36  C39   111.78  3.000
 JKT  C37   C36  C39   109.78  3.000
 JKT  C38   C36  O35   111.31  3.000
 JKT  C37   C36  O35   103.05  3.000
 JKT  C39   C36  O35   110.84  3.000
 JKT  H393  C39  H392  107.70  3.000
 JKT  H393  C39  H391  108.78  3.000
 JKT  H392  C39  H391  107.57  3.000
 JKT  H393  C39  C36   112.37  3.000
 JKT  H392  C39  C36   109.22  3.000
 JKT  H391  C39  C36   111.03  3.000
 JKT  H373  C37  H372  107.78  3.000
 JKT  H373  C37  H371  108.43  3.000
 JKT  H372  C37  H371  107.77  3.000
 JKT  H373  C37  C36   111.52  3.000
 JKT  H372  C37  C36   109.74  3.000
 JKT  H371  C37  C36   111.45  3.000
 JKT  H383  C38  H382  107.56  3.000
 JKT  H383  C38  H381  108.72  3.000
 JKT  H382  C38  H381  107.77  3.000
 JKT  H383  C38  C36   111.09  3.000
 JKT  H382  C38  C36   109.08  3.000
 JKT  H381  C38  C36   112.44  3.000
 JKT  C6    N7   C3    109.20  3.000
 JKT  C6    N7   C8    127.25  3.000
 JKT  C3    N7   C8    122.55  3.000
 JKT  H3    C3   C4    111.83  3.000
 JKT  H3    C3   C1    109.00  3.000
 JKT  C4    C3   C1    110.70  3.000
 JKT  H3    C3   N7    109.11  3.000
 JKT  C4    C3   N7    104.23  3.000
 JKT  C1    C3   N7    111.91  3.000
 JKT  H1C   C1   OXT   109.48  3.000
 JKT  H1C   C1   N2    106.95  3.000
 JKT  OXT   C1   N2    115.12  3.000
 JKT  H1C   C1   C3    108.24  3.000
 JKT  OXT   C1   C3    108.29  3.000
 JKT  N2    C1   C3    108.58  3.000
 JKT  H22N  N2   H21N  107.27  3.000
 JKT  H22N  N2   C1    110.94  3.000
 JKT  H21N  N2   C1    111.27  3.000
 JKT  H42C  C4   H41C  106.86  3.000
 JKT  H42C  C4   C5    112.20  3.000
 JKT  H41C  C4   C5    110.52  3.000
 JKT  H42C  C4   C3    111.57  3.000
 JKT  H41C  C4   C3    110.03  3.000
 JKT  C5    C4   C3    105.70  3.000
 JKT  H52C  C5   H51C  107.90  3.000
 JKT  H52C  C5   C6    109.36  3.000
 JKT  H51C  C5   C6    112.37  3.000
 JKT  H52C  C5   C4    111.14  3.000
 JKT  H51C  C5   C4    112.74  3.000
 JKT  C6    C5   C4    103.29  3.000
 JKT  H62C  C6   H61C  107.54  3.000
 JKT  H62C  C6   C5    111.10  3.000
 JKT  H61C  C6   C5    112.96  3.000
 JKT  H62C  C6   N7    110.24  3.000
 JKT  H61C  C6   N7    112.78  3.000
 JKT  C5    C6   N7    102.22  3.000
 JKT  HOXT  OXT  C1    107.84  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
 JKT  CONST_01  C20   C19  C18  C17     0.00   0.0  0
 JKT  CONST_02  C20   C21  C22  C17     0.00   0.0  0
 JKT  CONST_03  C21   C22  C17  C18     0.00   0.0  0
 JKT  CONST_04  C21   C20  C19  C18     0.00   0.0  0
 JKT  CONST_05  C19   C18  C17  C22     0.00   0.0  0
 JKT  CONST_06  C19   C20  C21  C22     0.00   0.0  0
 JKT  CONST_07  C29   N28  N27  N26     0.00   0.0  0
 JKT  CONST_08  N28   C29  C30  N26     0.00   0.0  0
 JKT  CONST_09  C29   C30  N26  N27     0.00   0.0  0
 JKT  CONST_10  C30   C29  N28  N27     0.00   0.0  0
 JKT  CONST_11  C30   N26  N27  N28     0.00   0.0  0
 JKT  CONST_12  N28   N27  N26  C24   180.00   0.0  0
 JKT  CONST_13  C29   C30  N26  C24   180.00   0.0  0
 JKT  CONST_14  C19   C18  C17  C16   180.00   0.0  0
 JKT  CONST_15  C21   C22  C17  C16   180.00   0.0  0
 JKT  CONST_16  C31   C29  C30  N26   180.00   0.0  0
 JKT  CONST_17  C31   C29  N28  N27   180.00   0.0  0
 JKT  CONST_18  C3    N7   C8   C10   180.00   0.0  0
 JKT  CONST_19  C6    N7   C8   C10     0.00   0.0  0
 JKT  CONST_20  H19   C19  C18  C17   180.00   0.0  0
 JKT  CONST_21  H21   C21  C22  C17   180.00   0.0  0
 JKT  CONST_22  H22   C22  C17  C18   180.00   0.0  0
 JKT  CONST_23  H20   C20  C19  C18   180.00   0.0  0
 JKT  CONST_24  H18   C18  C17  C22   180.00   0.0  0
 JKT  CONST_25  H30   C30  N26  C24     0.00   0.0  0
 JKT  CONST_26  C23   N11  C12  C14     0.00   0.0  0
 JKT  CONST_27  C10   N11  C12  C14   180.00   0.0  0
 JKT  CONST_28  C23   N11  C12  O13   180.00   0.0  0
 JKT  CONST_29  C10   N11  C12  O13     0.00   0.0  0
 JKT  CONST_30  C3    N7   C8   O9      0.00   0.0  0
 JKT  CONST_31  C6    N7   C8   O9    180.00   0.0  0
 JKT  Var_01    C24   C23  N11  C10    20.15  30.0  1
 JKT  Var_02    C4    C5   C6   N7    -37.06  30.0  1
 JKT  Var_03    C5    C6   N7   C3     38.63  30.0  1
 JKT  Var_04    C6    C5   C4   C3     23.43  30.0  1
 JKT  Var_05    C18   C17  C16  C15    88.73  30.0  2
 JKT  Var_06    N32   C31  C29  N28   -49.02  30.0  2
 JKT  Var_07    C17   C16  C15  C14  -179.34  30.0  3
 JKT  Var_08    N11   C12  C14  C15   179.32  30.0  1
 JKT  Var_09    C33   N32  C31  C29    92.94  30.0  3
 JKT  Var_10    C12   C14  C15  C16   177.81  30.0  2
 JKT  Var_11    O34   C33  N32  C31    11.50  30.0  2
 JKT  Var_12    C39   C36  O35  C33    63.39  30.0  3
 JKT  Var_13    H391  C39  C36  O35    52.35  30.0  3
 JKT  Var_14    H371  C37  C36  O35    61.08  30.0  3
 JKT  Var_15    H381  C38  C36  O35    72.11  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
 JKT  chir_01  C10  N11  C8   C25  positiv
 JKT  chir_02  C24  N26  C23  C25  positiv
 JKT  chir_03  C3   N7   C1   C4   positiv
 JKT  chir_04  C1   OXT  N2   C3   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
 JKT  plan-1  C24  0.020
 JKT  plan-1  N26  0.020
 JKT  plan-1  N27  0.020
 JKT  plan-1  N28  0.020
 JKT  plan-1  C30  0.020
 JKT  plan-1  C29  0.020
 JKT  plan-1  C31  0.020
 JKT  plan-1  H30  0.020
 JKT  plan-2  C14  0.020
 JKT  plan-2  C12  0.020
 JKT  plan-2  O13  0.020
 JKT  plan-2  N11  0.020
 JKT  plan-2  C23  0.020
 JKT  plan-2  C10  0.020
 JKT  plan-3  C16  0.020
 JKT  plan-3  C17  0.020
 JKT  plan-3  C18  0.020
 JKT  plan-3  C22  0.020
 JKT  plan-3  C19  0.020
 JKT  plan-3  C21  0.020
 JKT  plan-3  C20  0.020
 JKT  plan-3  H18  0.020
 JKT  plan-3  H22  0.020
 JKT  plan-3  H19  0.020
 JKT  plan-3  H21  0.020
 JKT  plan-3  H20  0.020
 JKT  plan-4  C10  0.020
 JKT  plan-4  C8   0.020
 JKT  plan-4  O9   0.020
 JKT  plan-4  N7   0.020
 JKT  plan-4  C3   0.020
 JKT  plan-4  C6   0.020
 JKT  plan-5  N32  0.020
 JKT  plan-5  O34  0.020
 JKT  plan-5  C33  0.020
 JKT  plan-5  O35  0.020

