# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:57:06 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34
#
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
 DJ1  DJ1  'tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate'  ligand  80  39  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DJ1
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
 DJ1  C15  C  CR15  0  -0.065  -3.1695   2.3935  -0.9248
 DJ1  C17  C  CH2   0  -0.447  -3.5972   4.6284  -1.8413
 DJ1  C20  C  C     0   0.574  -3.8899   0.1148   1.0533
 DJ1  C12  C  CH2   0  -0.555  -1.4996  -0.4940   0.8433
 DJ1  N14  N  NH1   0  -0.573  -2.2715   1.5995  -0.1160
 DJ1  C16  C  CH2   0  -0.443  -2.4717   3.6548  -1.4480
 DJ1  C18  C  CH2   0  -0.451  -4.9011   4.0075  -1.2945
 DJ1  C19  C  CH2   0  -0.453  -4.4491   2.9547  -0.2865
 DJ1  C01  C  CH3   0  -0.673   5.0171   2.8252   1.7914
 DJ1  C02  C  CT    0   0.195   3.9299   2.9890   0.7362
 DJ1  C03  C  CH3   0  -0.671   2.6384   3.5365   1.3341
 DJ1  C04  C  CH3   0  -0.660   4.4194   3.9223  -0.3654
 DJ1  C06  C  C     0   0.784   3.1970   0.6614   0.6272
 DJ1  C09  C  CH1   0  -0.064   2.4102  -1.6021   0.0238
 DJ1  C10  C  CH2   0  -0.562   1.0508  -1.5007   0.7157
 DJ1  C13  C  CH1   0  -0.214  -2.6500   0.2367   0.1611
 DJ1  C23  C  CH2   0  -0.325  -6.2022  -0.6686   1.1998
 DJ1  C24  C  CR6   0  -0.046  -7.1875  -1.3708   0.3134
 DJ1  C25  C  CR16  0  -0.170  -7.3147  -2.7544   0.3110
 DJ1  C26  C  CR16  0  -0.319  -8.2203  -3.3473  -0.5539
 DJ1  C27  C  CR16  0  -0.066  -8.9660  -2.5307  -1.3914
 DJ1  C29  C  CR16  0  -0.076  -7.9872  -0.6514  -0.5690
 DJ1  C30  C  CH2   0  -0.535   3.3552  -2.5213   0.8129
 DJ1  C31  C  CR5   0   0.022   4.6546  -2.7549   0.1160
 DJ1  C32  C  CR15  0  -0.082   4.9175  -3.7318  -0.8039
 DJ1  C34  C  CR56  0   0.351   6.8022  -2.5558  -0.6574
 DJ1  C35  C  CR56  0   0.026   5.8582  -1.9842   0.2262
 DJ1  C36  C  CR16  0  -0.375   6.2383  -0.8771   0.9945
 DJ1  C37  C  CR16  0  -0.274   7.5167  -0.3727   0.8602
 DJ1  C38  C  CR16  0  -0.285   8.4367  -0.9537  -0.0292
 DJ1  C39  C  CR16  0  -0.308   8.0949  -2.0507  -0.7960
 DJ1  N08  N  NH1   0  -0.662   2.9911  -0.3111  -0.2811
 DJ1  N28  N  N     0  -0.401  -8.8563  -1.2071  -1.4025
 DJ1  N33  N  NR15  0  -0.686   6.1972  -3.6134  -1.2689
 DJ1  O05  O  O2    0  -0.504   3.6903   1.7471   0.0292
 DJ1  O07  O  O     0  -0.518   2.9687   0.5540   1.8162
 DJ1  O21  O  O     0  -0.500  -3.9148   0.5856   2.1824
 DJ1  S11  S  S2    0  -0.005   0.0230  -0.2538  -0.1117
 DJ1  H1   H  HCR5  0   0.224  -3.4656   1.7740  -1.7806
 DJ1  H2   H  HCH2  0   0.227  -3.4222   5.6146  -1.4098
 DJ1  H3   H  HCH2  0   0.227  -3.6522   4.7701  -2.9212
 DJ1  H4   H  HCH2  0   0.265  -1.3564  -0.1228   1.8605
 DJ1  H5   H  HNH1  0   0.341  -2.0240   2.0853   0.7388
 DJ1  H7   H  HCH2  0   0.219  -1.8653   4.0797  -0.6424
 DJ1  H8   H  HCH2  0   0.233  -1.7907   3.4303  -2.2697
 DJ1  H9   H  HCH2  0   0.231  -5.5698   4.7508  -0.8590
 DJ1  H10  H  HCH2  0   0.223  -5.4543   3.5214  -2.1019
 DJ1  H11  H  HCH2  0   0.228  -5.2151   2.1984  -0.1073
 DJ1  H12  H  HCH2  0   0.215  -4.2028   3.4148   0.6763
 DJ1  H13  H  HCH3  0   0.244   4.6895   2.2226   2.6355
 DJ1  H14  H  HCH3  0   0.235   5.9117   2.3690   1.3642
 DJ1  H15  H  HCH3  0   0.233   5.2976   3.8082   2.1721
 DJ1  H16  H  HCH3  0   0.233   2.8013   4.5643   1.6604
 DJ1  H17  H  HCH3  0   0.232   1.8386   3.5489   0.5915
 DJ1  H18  H  HCH3  0   0.245   2.3038   2.9642   2.1958
 DJ1  H19  H  HCH3  0   0.236   5.3385   3.5522  -0.8232
 DJ1  H20  H  HCH3  0   0.237   3.6688   4.0409  -1.1484
 DJ1  H21  H  HCH3  0   0.229   4.6277   4.9081   0.0503
 DJ1  H22  H  HCH1  0   0.268   2.2436  -2.0632  -0.9520
 DJ1  H23  H  HCH2  0   0.267   0.5644  -2.4771   0.6632
 DJ1  H24  H  HCH2  0   0.266   1.1595  -1.2356   1.7674
 DJ1  H25  H  HCH1  0   0.256  -2.8432  -0.2526  -0.7997
 DJ1  H26  H  HCH2  0   0.259  -6.5842   0.3169   1.4785
 DJ1  H27  H  HCH2  0   0.265  -6.0617  -1.2304   2.1259
 DJ1  H28  H  HCR6  0   0.274  -6.7170  -3.3600   0.9814
 DJ1  H29  H  HCR6  0   0.275  -8.3508  -4.4202  -0.5806
 DJ1  H30  H  HCR6  0   0.267  -9.6830  -2.9644  -2.0795
 DJ1  H31  H  HCR6  0   0.260  -7.9198   0.4326  -0.5944
 DJ1  H32  H  HCH2  0   0.245   3.5232  -2.1033   1.8081
 DJ1  H33  H  HCH2  0   0.248   2.8400  -3.4734   0.9634
 DJ1  H34  H  HCR5  0   0.278   4.2735  -4.5171  -1.1693
 DJ1  H35  H  HCR6  0   0.236   5.5464  -0.4223   1.6920
 DJ1  H36  H  HCR6  0   0.242   7.8190   0.4853   1.4475
 DJ1  H37  H  HCR6  0   0.247   9.4322  -0.5371  -0.1121
 DJ1  H38  H  HCR6  0   0.257   8.8037  -2.5009  -1.4796
 DJ1  H39  H  HNH1  0   0.397   3.2568  -0.1339  -1.2350
 DJ1  H40  H  HNH1  0   0.406  -4.8609  -0.8656  -0.4361
 DJ1  H41  H  HNR5  0   0.407   6.6271  -4.2294  -1.9380
 DJ1  H42  H  HCH2  0   0.275  -1.7274  -1.5599   0.9072
 DJ1  N22  N  NH1   0  -0.634  -4.9334  -0.5254   0.5095

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
 DJ1  N33  C34  aromatic  1.363  0.020  1.363
 DJ1  N33  C32  aromatic  1.367  0.020  1.367
 DJ1  C39  C34  aromatic  1.395  0.020  1.395
 DJ1  C39  C38  aromatic  1.381  0.020  1.381
 DJ1  C04  C02  single    1.525  0.020  1.525
 DJ1  C34  C35  aromatic  1.414  0.020  1.414
 DJ1  C01  C02  single    1.524  0.020  1.524
 DJ1  C32  C31  aromatic  1.367  0.020  1.367
 DJ1  C38  C37  aromatic  1.405  0.020  1.405
 DJ1  C02  C03  single    1.525  0.020  1.525
 DJ1  C02  O05  single    1.449  0.020  1.449
 DJ1  C35  C31  aromatic  1.434  0.020  1.434
 DJ1  C35  C36  aromatic  1.400  0.020  1.400
 DJ1  C31  C30  single    1.493  0.020  1.493
 DJ1  N08  C06  single    1.347  0.020  1.347
 DJ1  N08  C09  single    1.448  0.020  1.448
 DJ1  O05  C06  single    1.334  0.020  1.334
 DJ1  C37  C36  aromatic  1.381  0.020  1.381
 DJ1  C06  O07  double    1.215  0.020  1.215
 DJ1  C09  C30  single    1.536  0.020  1.536
 DJ1  C09  C10  single    1.529  0.020  1.529
 DJ1  C26  C27  aromatic  1.387  0.020  1.387
 DJ1  C26  C25  aromatic  1.386  0.020  1.386
 DJ1  C27  N28  aromatic  1.328  0.020  1.328
 DJ1  C10  S11  single    1.815  0.020  1.815
 DJ1  N28  C29  aromatic  1.326  0.020  1.326
 DJ1  C25  C24  aromatic  1.389  0.020  1.389
 DJ1  S11  C12  single    1.813  0.020  1.813
 DJ1  C29  C24  aromatic  1.391  0.020  1.391
 DJ1  C18  C19  single    1.526  0.020  1.526
 DJ1  C18  C17  single    1.544  0.020  1.544
 DJ1  C24  C23  single    1.500  0.020  1.500
 DJ1  C19  C15  single    1.536  0.020  1.536
 DJ1  C12  C13  single    1.524  0.020  1.524
 DJ1  N22  C23  single    1.452  0.020  1.452
 DJ1  N22  C20  single    1.340  0.020  1.340
 DJ1  C13  C20  single    1.532  0.020  1.532
 DJ1  C13  N14  single    1.441  0.020  1.441
 DJ1  C17  C16  single    1.539  0.020  1.539
 DJ1  C20  O21  double    1.224  0.020  1.224
 DJ1  C15  N14  single    1.446  0.020  1.446
 DJ1  C15  C16  single    1.533  0.020  1.533
 DJ1  C15  H1   single    0.970  0.020  1.090
 DJ1  C17  H2   single    0.970  0.020  1.090
 DJ1  C17  H3   single    0.970  0.020  1.090
 DJ1  C12  H4   single    0.970  0.020  1.090
 DJ1  N14  H5   single    0.890  0.020  1.040
 DJ1  C16  H7   single    0.970  0.020  1.090
 DJ1  C16  H8   single    0.970  0.020  1.090
 DJ1  C18  H9   single    0.970  0.020  1.090
 DJ1  C18  H10  single    0.970  0.020  1.090
 DJ1  C19  H11  single    0.970  0.020  1.090
 DJ1  C19  H12  single    0.970  0.020  1.090
 DJ1  C01  H13  single    0.970  0.020  1.090
 DJ1  C01  H14  single    0.970  0.020  1.090
 DJ1  C01  H15  single    0.970  0.020  1.090
 DJ1  C03  H16  single    0.970  0.020  1.090
 DJ1  C03  H17  single    0.970  0.020  1.090
 DJ1  C03  H18  single    0.970  0.020  1.090
 DJ1  C04  H19  single    0.970  0.020  1.090
 DJ1  C04  H20  single    0.970  0.020  1.090
 DJ1  C04  H21  single    0.970  0.020  1.090
 DJ1  C09  H22  single    0.970  0.020  1.090
 DJ1  C10  H23  single    0.970  0.020  1.090
 DJ1  C10  H24  single    0.970  0.020  1.090
 DJ1  C13  H25  single    0.970  0.020  1.090
 DJ1  C23  H26  single    0.970  0.020  1.090
 DJ1  C23  H27  single    0.970  0.020  1.090
 DJ1  C25  H28  single    0.930  0.020  1.080
 DJ1  C26  H29  single    0.930  0.020  1.080
 DJ1  C27  H30  single    0.930  0.020  1.080
 DJ1  C29  H31  single    0.930  0.020  1.080
 DJ1  C30  H32  single    0.970  0.020  1.090
 DJ1  C30  H33  single    0.970  0.020  1.090
 DJ1  C32  H34  single    0.930  0.020  1.080
 DJ1  C36  H35  single    0.930  0.020  1.080
 DJ1  C37  H36  single    0.930  0.020  1.080
 DJ1  C38  H37  single    0.930  0.020  1.080
 DJ1  C39  H38  single    0.930  0.020  1.080
 DJ1  N08  H39  single    0.860  0.020  1.020
 DJ1  N22  H40  single    0.860  0.020  1.020
 DJ1  N33  H41  single    0.860  0.020  1.020
 DJ1  C12  H42  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
 DJ1  H1   C15  C19  107.79  3.000
 DJ1  H1   C15  C16  108.73  3.000
 DJ1  C19  C15  C16  102.72  3.000
 DJ1  H1   C15  N14  107.09  3.000
 DJ1  C16  C15  N14  111.10  3.000
 DJ1  C19  C15  N14  119.05  3.000
 DJ1  H3   C17  H2   106.40  3.000
 DJ1  H3   C17  C18  111.12  3.000
 DJ1  H2   C17  C18  111.04  3.000
 DJ1  H3   C17  C16  111.84  3.000
 DJ1  H2   C17  C16  110.70  3.000
 DJ1  C18  C17  C16  105.82  3.000
 DJ1  O21  C20  N22  122.86  3.000
 DJ1  O21  C20  C13  121.54  3.000
 DJ1  N22  C20  C13  115.59  3.000
 DJ1  H42  C12  H4   107.73  3.000
 DJ1  H42  C12  S11  109.59  3.000
 DJ1  H4   C12  S11  109.60  3.000
 DJ1  H42  C12  C13  109.68  3.000
 DJ1  H4   C12  C13  110.66  3.000
 DJ1  S11  C12  C13  109.55  3.000
 DJ1  H5   N14  C13  110.79  3.000
 DJ1  H5   N14  C15  111.11  3.000
 DJ1  C13  N14  C15  117.62  3.000
 DJ1  H8   C16  H7   106.77  3.000
 DJ1  H8   C16  C17  113.22  3.000
 DJ1  H7   C16  C17  110.35  3.000
 DJ1  H8   C16  C15  111.83  3.000
 DJ1  H7   C16  C15  108.68  3.000
 DJ1  C17  C16  C15  105.95  3.000
 DJ1  H10  C18  H9   106.72  3.000
 DJ1  H10  C18  C19  109.34  3.000
 DJ1  H9   C18  C19  112.83  3.000
 DJ1  H10  C18  C17  110.16  3.000
 DJ1  H9   C18  C17  112.65  3.000
 DJ1  C19  C18  C17  105.14  3.000
 DJ1  H12  C19  H11  107.74  3.000
 DJ1  H12  C19  C18  110.95  3.000
 DJ1  H11  C19  C18  112.25  3.000
 DJ1  H12  C19  C15  109.36  3.000
 DJ1  H11  C19  C15  113.56  3.000
 DJ1  C18  C19  C15  102.96  3.000
 DJ1  H15  C01  H14  107.61  3.000
 DJ1  H15  C01  H13  107.81  3.000
 DJ1  H14  C01  H13  108.61  3.000
 DJ1  H15  C01  C02  109.16  3.000
 DJ1  H14  C01  C02  111.02  3.000
 DJ1  H13  C01  C02  112.46  3.000
 DJ1  O05  C02  C04  103.02  3.000
 DJ1  O05  C02  C03  111.04  3.000
 DJ1  C04  C02  C03  109.60  3.000
 DJ1  O05  C02  C01  111.33  3.000
 DJ1  C03  C02  C01  111.80  3.000
 DJ1  C04  C02  C01  109.70  3.000
 DJ1  H18  C03  H17  108.65  3.000
 DJ1  H18  C03  H16  107.75  3.000
 DJ1  H17  C03  H16  107.59  3.000
 DJ1  H18  C03  C02  112.48  3.000
 DJ1  H17  C03  C02  110.98  3.000
 DJ1  H16  C03  C02  109.22  3.000
 DJ1  H21  C04  H20  107.87  3.000
 DJ1  H21  C04  H19  107.80  3.000
 DJ1  H20  C04  H19  108.37  3.000
 DJ1  H21  C04  C02  109.84  3.000
 DJ1  H20  C04  C02  111.36  3.000
 DJ1  H19  C04  C02  111.46  3.000
 DJ1  O07  C06  O05  125.44  3.000
 DJ1  O07  C06  N08  124.56  3.000
 DJ1  O05  C06  N08  109.99  3.000
 DJ1  H22  C09  N08  104.44  3.000
 DJ1  H22  C09  C30  107.47  3.000
 DJ1  N08  C09  C30  113.25  3.000
 DJ1  H22  C09  C10  107.26  3.000
 DJ1  C30  C09  C10  110.75  3.000
 DJ1  N08  C09  C10  113.13  3.000
 DJ1  H24  C10  H23  107.95  3.000
 DJ1  H24  C10  S11  109.22  3.000
 DJ1  H23  C10  S11  109.88  3.000
 DJ1  H24  C10  C09  111.35  3.000
 DJ1  H23  C10  C09  108.36  3.000
 DJ1  S11  C10  C09  110.04  3.000
 DJ1  H25  C13  N14  107.46  3.000
 DJ1  H25  C13  C12  108.15  3.000
 DJ1  N14  C13  C12  109.95  3.000
 DJ1  H25  C13  C20  109.42  3.000
 DJ1  N14  C13  C20  113.56  3.000
 DJ1  C12  C13  C20  108.18  3.000
 DJ1  H27  C23  H26  107.00  3.000
 DJ1  H27  C23  N22  109.97  3.000
 DJ1  H26  C23  N22  109.74  3.000
 DJ1  H27  C23  C24  110.17  3.000
 DJ1  H26  C23  C24  110.07  3.000
 DJ1  N22  C23  C24  109.84  3.000
 DJ1  C29  C24  C25  117.46  3.000
 DJ1  C29  C24  C23  120.69  3.000
 DJ1  C25  C24  C23  121.83  3.000
 DJ1  H28  C25  C26  120.51  3.000
 DJ1  H28  C25  C24  120.34  3.000
 DJ1  C26  C25  C24  119.14  3.000
 DJ1  H29  C26  C27  120.29  3.000
 DJ1  H29  C26  C25  121.26  3.000
 DJ1  C27  C26  C25  118.45  3.000
 DJ1  H30  C27  N28  116.61  3.000
 DJ1  H30  C27  C26  120.21  3.000
 DJ1  N28  C27  C26  123.18  3.000
 DJ1  H31  C29  N28  116.36  3.000
 DJ1  H31  C29  C24  119.67  3.000
 DJ1  N28  C29  C24  123.96  3.000
 DJ1  H33  C30  H32  106.28  3.000
 DJ1  H33  C30  C31  109.77  3.000
 DJ1  H32  C30  C31  110.57  3.000
 DJ1  H33  C30  C09  107.57  3.000
 DJ1  H32  C30  C09  109.49  3.000
 DJ1  C31  C30  C09  112.91  3.000
 DJ1  C35  C31  C32  105.93  3.000
 DJ1  C35  C31  C30  127.64  3.000
 DJ1  C32  C31  C30  126.39  3.000
 DJ1  H34  C32  N33  120.43  3.000
 DJ1  H34  C32  C31  129.26  3.000
 DJ1  N33  C32  C31  110.31  3.000
 DJ1  N33  C34  C39  130.37  3.000
 DJ1  C39  C34  C35  122.31  3.000
 DJ1  N33  C34  C35  107.32  3.000
 DJ1  C36  C35  C34  118.78  3.000
 DJ1  C36  C35  C31  134.05  3.000
 DJ1  C34  C35  C31  107.16  3.000
 DJ1  H35  C36  C37  120.06  3.000
 DJ1  H35  C36  C35  120.81  3.000
 DJ1  C37  C36  C35  119.13  3.000
 DJ1  H36  C37  C38  119.22  3.000
 DJ1  H36  C37  C36  119.68  3.000
 DJ1  C38  C37  C36  121.10  3.000
 DJ1  H37  C38  C39  119.39  3.000
 DJ1  H37  C38  C37  119.43  3.000
 DJ1  C39  C38  C37  121.18  3.000
 DJ1  H38  C39  C38  121.24  3.000
 DJ1  H38  C39  C34  121.26  3.000
 DJ1  C38  C39  C34  117.50  3.000
 DJ1  H39  N08  C09  117.56  3.000
 DJ1  H39  N08  C06  118.17  3.000
 DJ1  C09  N08  C06  124.27  3.000
 DJ1  C29  N28  C27  117.80  3.000
 DJ1  H41  N33  C34  125.71  3.000
 DJ1  H41  N33  C32  124.99  3.000
 DJ1  C34  N33  C32  109.28  3.000
 DJ1  C06  O05  C02  122.68  3.000
 DJ1  C10  S11  C12   98.30  3.000
 DJ1  H40  N22  C23  118.42  3.000
 DJ1  H40  N22  C20  119.10  3.000
 DJ1  C23  N22  C20  122.34  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
 DJ1  CONST_01  C27  C26  C25  C24     0.00   0.0  0
 DJ1  CONST_02  C27  N28  C29  C24     0.00   0.0  0
 DJ1  CONST_03  N28  C27  C26  C25     0.00   0.0  0
 DJ1  CONST_04  N28  C29  C24  C25     0.00   0.0  0
 DJ1  CONST_05  C29  N28  C27  C26     0.00   0.0  0
 DJ1  CONST_06  C29  C24  C25  C26     0.00   0.0  0
 DJ1  CONST_07  C34  N33  C32  C31     0.00   0.0  0
 DJ1  CONST_08  N33  C34  C35  C31     0.00   0.0  0
 DJ1  CONST_09  C39  C34  C35  C31   180.00   0.0  0
 DJ1  CONST_10  C37  C36  C35  C31   180.00   0.0  0
 DJ1  CONST_11  C39  C34  N33  C32   180.00   0.0  0
 DJ1  CONST_12  C35  C34  N33  C32     0.00   0.0  0
 DJ1  CONST_13  C34  C35  C31  C32     0.00   0.0  0
 DJ1  CONST_14  C36  C35  C31  C32   180.00   0.0  0
 DJ1  CONST_15  C37  C38  C39  C34     0.00   0.0  0
 DJ1  CONST_16  C37  C36  C35  C34     0.00   0.0  0
 DJ1  CONST_17  C38  C39  C34  C35     0.00   0.0  0
 DJ1  CONST_18  N33  C32  C31  C35     0.00   0.0  0
 DJ1  CONST_19  C38  C37  C36  C35     0.00   0.0  0
 DJ1  CONST_20  N33  C34  C35  C36   180.00   0.0  0
 DJ1  CONST_21  C39  C34  C35  C36     0.00   0.0  0
 DJ1  CONST_22  C39  C38  C37  C36     0.00   0.0  0
 DJ1  CONST_23  N33  C34  C39  C38   180.00   0.0  0
 DJ1  CONST_24  C26  C25  C24  C23   180.00   0.0  0
 DJ1  CONST_25  N28  C29  C24  C23   180.00   0.0  0
 DJ1  CONST_26  N33  C32  C31  C30   180.00   0.0  0
 DJ1  CONST_27  C34  C35  C31  C30   180.00   0.0  0
 DJ1  CONST_28  C36  C35  C31  C30     0.00   0.0  0
 DJ1  CONST_29  H29  C26  C25  C24   180.00   0.0  0
 DJ1  CONST_30  H30  C27  C26  C25   180.00   0.0  0
 DJ1  CONST_31  H31  C29  C24  C25   180.00   0.0  0
 DJ1  CONST_32  H28  C25  C26  C27   180.00   0.0  0
 DJ1  CONST_33  H41  N33  C32  C31   180.00   0.0  0
 DJ1  CONST_34  H35  C36  C35  C31     0.00   0.0  0
 DJ1  CONST_35  H34  C32  N33  C34   180.00   0.0  0
 DJ1  CONST_36  H37  C38  C39  C34   180.00   0.0  0
 DJ1  CONST_37  H38  C39  C34  C35   180.00   0.0  0
 DJ1  CONST_38  H36  C37  C36  C35   180.00   0.0  0
 DJ1  CONST_39  C23  N22  C20  C13   180.00   0.0  0
 DJ1  CONST_40  O21  C20  N22  C23     0.00   0.0  0
 DJ1  CONST_41  H40  N22  C20  C13     0.00   0.0  0
 DJ1  Var_01    C17  C18  C19  C15   -35.88  30.0  1
 DJ1  Var_02    C18  C17  C16  C15    10.15  30.0  1
 DJ1  Var_03    C19  C18  C17  C16    15.96  30.0  1
 DJ1  Var_04    C32  C31  C30  C09   -87.63  30.0  2
 DJ1  Var_05    N22  C23  C24  C25    89.89  30.0  2
 DJ1  Var_06    C24  C23  N22  C20   177.30  30.0  3
 DJ1  Var_07    C09  C10  S11  C12   175.55  30.0  2
 DJ1  Var_08    N08  C06  O05  C02   175.75  30.0  3
 DJ1  Var_09    O05  C06  N08  C09  -177.30  30.0  2
 DJ1  Var_10    C13  C12  S11  C10  -168.07  30.0  3
 DJ1  Var_11    H19  C04  C02  C01    57.56  30.0  3
 DJ1  Var_12    H16  C03  C02  C01    67.56  30.0  3
 DJ1  Var_13    H13  C01  C02  C03    54.17  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
 DJ1  chir_01  C15  C19  N14  C16  positiv
 DJ1  chir_02  C09  N08  C30  C10  negativ
 DJ1  chir_03  C13  N14  C20  C12  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
 DJ1  plan-1  C23  0.020
 DJ1  plan-1  C24  0.020
 DJ1  plan-1  C25  0.020
 DJ1  plan-1  C26  0.020
 DJ1  plan-1  C27  0.020
 DJ1  plan-1  C29  0.020
 DJ1  plan-1  N28  0.020
 DJ1  plan-1  H28  0.020
 DJ1  plan-1  H29  0.020
 DJ1  plan-1  H30  0.020
 DJ1  plan-1  H31  0.020
 DJ1  plan-2  C30  0.020
 DJ1  plan-2  C31  0.020
 DJ1  plan-2  C32  0.020
 DJ1  plan-2  C34  0.020
 DJ1  plan-2  C35  0.020
 DJ1  plan-2  C36  0.020
 DJ1  plan-2  C37  0.020
 DJ1  plan-2  C38  0.020
 DJ1  plan-2  C39  0.020
 DJ1  plan-2  N33  0.020
 DJ1  plan-2  H34  0.020
 DJ1  plan-2  H35  0.020
 DJ1  plan-2  H36  0.020
 DJ1  plan-2  H37  0.020
 DJ1  plan-2  H38  0.020
 DJ1  plan-2  H41  0.020
 DJ1  plan-3  C20  0.020
 DJ1  plan-3  C13  0.020
 DJ1  plan-3  C23  0.020
 DJ1  plan-3  O21  0.020
 DJ1  plan-3  H40  0.020
 DJ1  plan-3  N22  0.020
 DJ1  plan-4  C06  0.020
 DJ1  plan-4  N08  0.020
 DJ1  plan-4  O05  0.020
 DJ1  plan-4  O07  0.020

