# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 15:15:11 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S](=O)(=O)Cc3ccccc3)C(C)C
#
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
 3ZJ  3ZJ  N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide  ligand  76  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3ZJ
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
 3ZJ  C1   C  C     0   0.518   2.1383   3.2756   1.4617
 3ZJ  C3   C  CH2   0  -0.321   0.1306   2.2082   0.4934
 3ZJ  C11  C  CH2   0  -0.713  -3.8314  -1.1808  -0.7843
 3ZJ  C13  C  CR6   0   0.303   3.5304  -0.4136   3.1479
 3ZJ  C14  C  CR16  0  -0.288   2.6978   1.8355   3.4123
 3ZJ  C15  C  CH1   0  -0.096   0.8195   4.5653  -0.0960
 3ZJ  C16  C  CR16  0  -0.381   3.1637   0.6437   3.9638
 3ZJ  C17  C  CH2   0  -0.286  -1.1958   2.5990   2.6847
 3ZJ  C18  C  CH2   0  -0.308  -3.0847   1.3325   2.1325
 3ZJ  C20  C  CR6   0   0.120  -3.8763  -2.3288  -1.7423
 3ZJ  C22  C  CH2   0  -0.501   4.1543  -2.6170  -0.9447
 3ZJ  C24  C  CH2   0  -0.179   3.6792  -1.2935  -0.3819
 3ZJ  C25  C  CH2   0  -0.127   4.0588  -2.6163  -2.4590
 3ZJ  C26  C  CH3   0  -0.690   0.1663   4.3262  -1.4515
 3ZJ  C27  C  CH3   0  -0.657   0.0305   5.5734   0.7358
 3ZJ  C28  C  CR16  0  -0.280  -2.8989  -3.3198  -1.7044
 3ZJ  C29  C  CR16  0  -0.281  -4.8793  -2.3981  -2.7052
 3ZJ  C30  C  CH3   0  -0.438   4.1510  -1.7876   4.9711
 3ZJ  N2   N  NT    0  -0.457   1.0800   3.3035   0.6182
 3ZJ  C4   C  CH1   0  -0.265  -1.2206   2.4550   1.1481
 3ZJ  N5   N  NC1   0  -0.739  -2.8461   1.3652  -0.3754
 3ZJ  C6   C  CR6   0  -0.078   2.5648   1.9635   2.0436
 3ZJ  C7   C  CH1   0  -0.100  -2.1703   1.2755   0.9071
 3ZJ  C8   C  CR16  0  -0.399   2.9381   0.9025   1.2117
 3ZJ  C9   C  CR6   0   0.336   3.4203  -0.2776   1.7468
 3ZJ  N10  N  NH1   0  -0.588  -2.2073   1.6836   3.2342
 3ZJ  O12  O  O     0  -0.493   2.7845   4.2792   1.7401
 3ZJ  O19  O  O2    0  -0.467   3.8063  -1.3468   1.0287
 3ZJ  O23  O  O2    0  -0.485   4.5018  -3.8577  -2.9447
 3ZJ  C31  C  CH3   0  -0.397   4.4728  -3.9278  -4.3473
 3ZJ  C32  C  CR16  0  -0.242  -2.9320  -4.3720  -2.6082
 3ZJ  C33  C  CR16  0  -0.243  -4.9131  -3.4505  -3.6089
 3ZJ  C34  C  CR16  0  -0.260  -3.9382  -4.4387  -3.5635
 3ZJ  S35  S  S     0   1.363  -2.8272   0.1510  -1.4668
 3ZJ  O36  O  OS    0  -0.659  -1.4591  -0.3400  -1.5578
 3ZJ  O37  O  OS    0  -0.666  -3.4898   0.6529  -2.6606
 3ZJ  H1   H  HCH2  0   0.259  -0.0161   1.9734  -0.5622
 3ZJ  H2   H  HCH2  0   0.277   0.5583   1.3142   0.9398
 3ZJ  H3   H  HCH2  0   0.322  -4.8185  -0.7578  -0.5938
 3ZJ  H4   H  HCH2  0   0.317  -3.3804  -1.4552   0.1711
 3ZJ  H5   H  HCR6  0   0.260   2.4289   2.6516   4.0703
 3ZJ  H6   H  HCH1  0   0.250   1.7997   5.0022  -0.2899
 3ZJ  H7   H  HCR6  0   0.286   3.2383   0.5609   5.0396
 3ZJ  H8   H  HCH2  0   0.234  -0.2186   2.3578   3.1084
 3ZJ  H9   H  HCH2  0   0.229  -1.4176   3.6296   2.9716
 3ZJ  H10  H  HCH2  0   0.228  -3.8416   2.1120   1.9868
 3ZJ  H11  H  HCH2  0   0.253  -3.6072   0.3954   2.3271
 3ZJ  H12  H  HCH2  0   0.242   5.1905  -2.7923  -0.6437
 3ZJ  H13  H  HCH2  0   0.242   3.5465  -3.4293  -0.5378
 3ZJ  H14  H  HCH2  0   0.227   4.2778  -0.4697  -0.7882
 3ZJ  H15  H  HCH2  0   0.223   2.6347  -1.1104  -0.6619
 3ZJ  H16  H  HCH2  0   0.199   3.0213  -2.4258  -2.7720
 3ZJ  H17  H  HCH2  0   0.199   4.6665  -1.7979  -2.8731
 3ZJ  H18  H  HCH3  0   0.249   0.1331   5.2714  -1.9935
 3ZJ  H19  H  HCH3  0   0.243   0.7371   3.6202  -2.0557
 3ZJ  H20  H  HCH3  0   0.227  -0.8596   3.9622  -1.3756
 3ZJ  H21  H  HCH3  0   0.222  -0.9990   5.2578   0.9026
 3ZJ  H22  H  HCH3  0   0.240   0.4968   5.7447   1.7046
 3ZJ  H23  H  HCH3  0   0.233  -0.0054   6.5293   0.2110
 3ZJ  H24  H  HCR6  0   0.257  -2.1157  -3.2760  -0.9581
 3ZJ  H25  H  HCR6  0   0.258  -5.6455  -1.6337  -2.7424
 3ZJ  H26  H  HCH3  0   0.261   4.5476  -2.7912   5.1022
 3ZJ  H27  H  HCH3  0   0.231   4.8526  -1.0711   5.4062
 3ZJ  H28  H  HCH3  0   0.230   3.1975  -1.7135   5.5006
 3ZJ  H29  H  HCH1  0   0.257  -1.6956   3.3354   0.7083
 3ZJ  H30  H  HNC1  0   0.417  -3.6755   1.9467  -0.4136
 3ZJ  H31  H  HCH1  0   0.267  -1.6022   0.3400   0.9356
 3ZJ  H32  H  HCR6  0   0.293   2.8484   1.0200   0.1394
 3ZJ  H33  H  HNH1  0   0.353  -1.7463   0.8434   3.5573
 3ZJ  H35  H  HCH3  0   0.204   5.1278  -3.1793  -4.8092
 3ZJ  H36  H  HCH3  0   0.234   4.8187  -4.9175  -4.6432
 3ZJ  H37  H  HCH3  0   0.204   3.4619  -3.7807  -4.7464
 3ZJ  H38  H  HCR6  0   0.260  -2.1715  -5.1406  -2.5662
 3ZJ  H39  H  HCR6  0   0.260  -5.7012  -3.4990  -4.3487
 3ZJ  H40  H  HCR6  0   0.260  -3.9650  -5.2607  -4.2667
 3ZJ  O21  O  O2    0  -0.460   3.9981  -1.5964   3.5784

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
 3ZJ  C31  O23  single    1.405  0.020  1.405
 3ZJ  C33  C29  aromatic  1.388  0.020  1.388
 3ZJ  C33  C34  aromatic  1.389  0.020  1.389
 3ZJ  C29  C20  aromatic  1.392  0.020  1.392
 3ZJ  C34  C32  aromatic  1.389  0.020  1.389
 3ZJ  O23  C25  single    1.405  0.020  1.405
 3ZJ  N10  C17  single    1.471  0.020  1.471
 3ZJ  N10  C18  single    1.451  0.020  1.451
 3ZJ  C20  C11  single    1.496  0.020  1.496
 3ZJ  C20  C28  aromatic  1.392  0.020  1.392
 3ZJ  C32  C28  aromatic  1.388  0.020  1.388
 3ZJ  C11  S35  single    1.802  0.020  1.802
 3ZJ  C25  C22  single    1.517  0.020  1.517
 3ZJ  C17  C4   single    1.544  0.020  1.544
 3ZJ  C18  C7   single    1.530  0.020  1.530
 3ZJ  N5   C7   single    1.452  0.020  1.452
 3ZJ  N5   S35  single    1.633  0.020  1.633
 3ZJ  C7   C4   single    1.533  0.020  1.533
 3ZJ  C24  C22  single    1.515  0.020  1.515
 3ZJ  C24  O19  single    1.417  0.020  1.417
 3ZJ  S35  O36  double    1.456  0.020  1.456
 3ZJ  S35  O37  double    1.455  0.020  1.455
 3ZJ  C4   C3   single    1.522  0.020  1.522
 3ZJ  O19  C9   single    1.345  0.020  1.345
 3ZJ  O12  C1   double    1.226  0.020  1.226
 3ZJ  C3   N2   single    1.455  0.020  1.455
 3ZJ  C8   C9   aromatic  1.383  0.020  1.383
 3ZJ  C8   C6   aromatic  1.399  0.020  1.399
 3ZJ  C26  C15  single    1.524  0.020  1.524
 3ZJ  C1   N2   single    1.354  0.020  1.354
 3ZJ  C1   C6   single    1.497  0.020  1.497
 3ZJ  N2   C15  single    1.473  0.020  1.473
 3ZJ  C9   C13  aromatic  1.412  0.020  1.412
 3ZJ  C6   C14  aromatic  1.381  0.020  1.381
 3ZJ  C15  C27  single    1.527  0.020  1.527
 3ZJ  C13  O21  single    1.343  0.020  1.343
 3ZJ  C13  C16  aromatic  1.385  0.020  1.385
 3ZJ  C14  C16  aromatic  1.393  0.020  1.393
 3ZJ  O21  C30  single    1.414  0.020  1.414
 3ZJ  C3   H1   single    0.970  0.020  1.090
 3ZJ  C3   H2   single    0.970  0.020  1.090
 3ZJ  C11  H3   single    0.970  0.020  1.090
 3ZJ  C11  H4   single    0.970  0.020  1.090
 3ZJ  C14  H5   single    0.930  0.020  1.080
 3ZJ  C15  H6   single    0.970  0.020  1.090
 3ZJ  C16  H7   single    0.930  0.020  1.080
 3ZJ  C17  H8   single    0.970  0.020  1.090
 3ZJ  C17  H9   single    0.970  0.020  1.090
 3ZJ  C18  H10  single    0.970  0.020  1.090
 3ZJ  C18  H11  single    0.970  0.020  1.090
 3ZJ  C22  H12  single    0.970  0.020  1.090
 3ZJ  C22  H13  single    0.970  0.020  1.090
 3ZJ  C24  H14  single    0.970  0.020  1.090
 3ZJ  C24  H15  single    0.970  0.020  1.090
 3ZJ  C25  H16  single    0.970  0.020  1.090
 3ZJ  C25  H17  single    0.970  0.020  1.090
 3ZJ  C26  H18  single    0.970  0.020  1.090
 3ZJ  C26  H19  single    0.970  0.020  1.090
 3ZJ  C26  H20  single    0.970  0.020  1.090
 3ZJ  C27  H21  single    0.970  0.020  1.090
 3ZJ  C27  H22  single    0.970  0.020  1.090
 3ZJ  C27  H23  single    0.970  0.020  1.090
 3ZJ  C28  H24  single    0.930  0.020  1.080
 3ZJ  C29  H25  single    0.930  0.020  1.080
 3ZJ  C30  H26  single    0.970  0.020  1.090
 3ZJ  C30  H27  single    0.970  0.020  1.090
 3ZJ  C30  H28  single    0.970  0.020  1.090
 3ZJ  C4   H29  single    0.970  0.020  1.090
 3ZJ  N5   H30  single    0.890  0.020  1.040
 3ZJ  C7   H31  single    0.970  0.020  1.090
 3ZJ  C8   H32  single    0.930  0.020  1.080
 3ZJ  N10  H33  single    0.890  0.020  1.040
 3ZJ  C31  H35  single    0.970  0.020  1.090
 3ZJ  C31  H36  single    0.970  0.020  1.090
 3ZJ  C31  H37  single    0.970  0.020  1.090
 3ZJ  C32  H38  single    0.930  0.020  1.080
 3ZJ  C33  H39  single    0.930  0.020  1.080
 3ZJ  C34  H40  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
 3ZJ  O12  C1   C6   118.62  3.000
 3ZJ  C6   C1   N2   118.88  3.000
 3ZJ  O12  C1   N2   122.47  3.000
 3ZJ  H2   C3   H1   105.85  3.000
 3ZJ  H2   C3   C4   107.82  3.000
 3ZJ  H1   C3   C4   109.37  3.000
 3ZJ  H2   C3   N2   109.10  3.000
 3ZJ  H1   C3   N2   109.43  3.000
 3ZJ  C4   C3   N2   114.86  3.000
 3ZJ  H4   C11  H3   108.58  3.000
 3ZJ  H4   C11  S35  106.68  3.000
 3ZJ  H3   C11  S35  106.49  3.000
 3ZJ  H4   C11  C20  112.33  3.000
 3ZJ  H3   C11  C20  112.48  3.000
 3ZJ  S35  C11  C20  109.95  3.000
 3ZJ  O21  C13  C9   115.48  3.000
 3ZJ  O21  C13  C16  125.16  3.000
 3ZJ  C9   C13  C16  119.36  3.000
 3ZJ  H5   C14  C6   120.57  3.000
 3ZJ  H5   C14  C16  119.17  3.000
 3ZJ  C6   C14  C16  120.25  3.000
 3ZJ  H6   C15  N2   105.69  3.000
 3ZJ  H6   C15  C27  107.27  3.000
 3ZJ  N2   C15  C27  113.13  3.000
 3ZJ  H6   C15  C26  106.86  3.000
 3ZJ  C27  C15  C26  111.52  3.000
 3ZJ  N2   C15  C26  111.89  3.000
 3ZJ  H7   C16  C14  118.83  3.000
 3ZJ  H7   C16  C13  120.62  3.000
 3ZJ  C14  C16  C13  120.55  3.000
 3ZJ  H9   C17  H8   106.75  3.000
 3ZJ  H9   C17  N10  110.45  3.000
 3ZJ  H8   C17  N10  109.45  3.000
 3ZJ  H9   C17  C4   110.25  3.000
 3ZJ  H8   C17  C4   112.33  3.000
 3ZJ  N10  C17  C4   107.62  3.000
 3ZJ  H11  C18  H10  107.70  3.000
 3ZJ  H11  C18  N10  111.22  3.000
 3ZJ  H10  C18  N10  110.26  3.000
 3ZJ  H11  C18  C7   113.41  3.000
 3ZJ  H10  C18  C7   109.43  3.000
 3ZJ  N10  C18  C7   104.81  3.000
 3ZJ  C29  C20  C28  119.28  3.000
 3ZJ  C28  C20  C11  120.51  3.000
 3ZJ  C29  C20  C11  120.19  3.000
 3ZJ  H13  C22  H12  107.78  3.000
 3ZJ  H13  C22  C25  109.69  3.000
 3ZJ  H12  C22  C25  109.54  3.000
 3ZJ  H13  C22  C24  109.67  3.000
 3ZJ  H12  C22  C24  109.58  3.000
 3ZJ  C25  C22  C24  110.53  3.000
 3ZJ  H15  C24  H14  107.45  3.000
 3ZJ  H15  C24  O19  110.23  3.000
 3ZJ  H14  C24  O19  110.37  3.000
 3ZJ  H15  C24  C22  110.47  3.000
 3ZJ  H14  C24  C22  110.34  3.000
 3ZJ  O19  C24  C22  107.99  3.000
 3ZJ  H17  C25  H16  106.56  3.000
 3ZJ  H17  C25  O23  110.67  3.000
 3ZJ  H16  C25  O23  110.61  3.000
 3ZJ  H17  C25  C22  109.95  3.000
 3ZJ  H16  C25  C22  110.07  3.000
 3ZJ  O23  C25  C22  108.95  3.000
 3ZJ  H20  C26  H19  108.33  3.000
 3ZJ  H20  C26  H18  107.17  3.000
 3ZJ  H19  C26  H18  107.57  3.000
 3ZJ  H20  C26  C15  113.18  3.000
 3ZJ  H19  C26  C15  111.73  3.000
 3ZJ  H18  C26  C15  108.63  3.000
 3ZJ  H23  C27  H22  107.72  3.000
 3ZJ  H23  C27  H21  107.24  3.000
 3ZJ  H22  C27  H21  108.31  3.000
 3ZJ  H23  C27  C15  109.47  3.000
 3ZJ  H22  C27  C15  111.55  3.000
 3ZJ  H21  C27  C15  112.36  3.000
 3ZJ  H24  C28  C32  119.80  3.000
 3ZJ  H24  C28  C20  119.85  3.000
 3ZJ  C32  C28  C20  120.35  3.000
 3ZJ  H25  C29  C33  119.72  3.000
 3ZJ  H25  C29  C20  119.89  3.000
 3ZJ  C33  C29  C20  120.38  3.000
 3ZJ  H28  C30  H27  108.82  3.000
 3ZJ  H28  C30  H26  108.81  3.000
 3ZJ  H27  C30  H26  108.85  3.000
 3ZJ  H28  C30  O21  111.94  3.000
 3ZJ  H27  C30  O21  111.89  3.000
 3ZJ  H26  C30  O21  106.44  3.000
 3ZJ  C15  N2   C3   119.20  3.000
 3ZJ  C15  N2   C1   117.26  3.000
 3ZJ  C3   N2   C1   123.24  3.000
 3ZJ  H29  C4   C7   106.70  3.000
 3ZJ  H29  C4   C17  109.42  3.000
 3ZJ  C7   C4   C17  103.78  3.000
 3ZJ  H29  C4   C3   110.09  3.000
 3ZJ  C7   C4   C3   110.95  3.000
 3ZJ  C17  C4   C3   115.41  3.000
 3ZJ  H30  N5   S35  114.26  3.000
 3ZJ  H30  N5   C7   116.71  3.000
 3ZJ  S35  N5   C7   122.61  3.000
 3ZJ  C8   C6   C14  119.56  3.000
 3ZJ  C14  C6   C1   119.59  3.000
 3ZJ  C8   C6   C1   120.63  3.000
 3ZJ  H31  C7   N5   108.49  3.000
 3ZJ  H31  C7   C4   109.38  3.000
 3ZJ  N5   C7   C4   112.30  3.000
 3ZJ  H31  C7   C18  108.73  3.000
 3ZJ  C4   C7   C18  102.45  3.000
 3ZJ  N5   C7   C18  115.26  3.000
 3ZJ  H32  C8   C9   120.32  3.000
 3ZJ  H32  C8   C6   118.99  3.000
 3ZJ  C9   C8   C6   120.68  3.000
 3ZJ  O19  C9   C8   124.91  3.000
 3ZJ  C8   C9   C13  119.57  3.000
 3ZJ  O19  C9   C13  115.53  3.000
 3ZJ  H33  N10  C18  108.49  3.000
 3ZJ  H33  N10  C17  108.84  3.000
 3ZJ  C18  N10  C17  106.42  3.000
 3ZJ  C9   O19  C24  118.42  3.000
 3ZJ  C31  O23  C25  112.51  3.000
 3ZJ  H37  C31  H36  108.40  3.000
 3ZJ  H37  C31  H35  107.80  3.000
 3ZJ  H36  C31  H35  108.42  3.000
 3ZJ  H37  C31  O23  112.07  3.000
 3ZJ  H36  C31  O23  108.06  3.000
 3ZJ  H35  C31  O23  111.98  3.000
 3ZJ  H38  C32  C34  120.11  3.000
 3ZJ  H38  C32  C28  119.78  3.000
 3ZJ  C34  C32  C28  120.11  3.000
 3ZJ  H39  C33  C34  120.11  3.000
 3ZJ  H39  C33  C29  119.80  3.000
 3ZJ  C34  C33  C29  120.08  3.000
 3ZJ  H40  C34  C33  120.12  3.000
 3ZJ  H40  C34  C32  120.09  3.000
 3ZJ  C33  C34  C32  119.79  3.000
 3ZJ  O37  S35  O36  119.53  3.000
 3ZJ  O37  S35  N5   106.66  3.000
 3ZJ  O36  S35  N5   107.66  3.000
 3ZJ  O37  S35  C11  108.18  3.000
 3ZJ  O36  S35  C11  107.34  3.000
 3ZJ  N5   S35  C11  106.85  3.000
 3ZJ  C30  O21  C13  118.20  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
 3ZJ  CONST_01  C6   C8   C9   C13     0.00   0.0  0
 3ZJ  CONST_02  C6   C14  C16  C13     0.00   0.0  0
 3ZJ  CONST_03  C9   C8   C6   C14     0.00   0.0  0
 3ZJ  CONST_04  C9   C13  C16  C14     0.00   0.0  0
 3ZJ  CONST_05  C8   C9   C13  C16     0.00   0.0  0
 3ZJ  CONST_06  C8   C6   C14  C16     0.00   0.0  0
 3ZJ  CONST_07  C34  C33  C29  C20     0.00   0.0  0
 3ZJ  CONST_08  C34  C32  C28  C20     0.00   0.0  0
 3ZJ  CONST_09  C33  C29  C20  C28     0.00   0.0  0
 3ZJ  CONST_10  C33  C34  C32  C28     0.00   0.0  0
 3ZJ  CONST_11  C32  C34  C33  C29     0.00   0.0  0
 3ZJ  CONST_12  C32  C28  C20  C29     0.00   0.0  0
 3ZJ  CONST_13  C9   C8   C6   C1    180.00   0.0  0
 3ZJ  CONST_14  C16  C14  C6   C1    180.00   0.0  0
 3ZJ  CONST_15  C33  C29  C20  C11   180.00   0.0  0
 3ZJ  CONST_16  C32  C28  C20  C11   180.00   0.0  0
 3ZJ  CONST_17  O21  C13  C16  C14   180.00   0.0  0
 3ZJ  CONST_18  O19  C9   C13  C16   180.00   0.0  0
 3ZJ  CONST_19  O19  C9   C8   C6    180.00   0.0  0
 3ZJ  CONST_20  O21  C13  C9   C8    180.00   0.0  0
 3ZJ  CONST_21  H32  C8   C9   C13   180.00   0.0  0
 3ZJ  CONST_22  H5   C14  C16  C13   180.00   0.0  0
 3ZJ  CONST_23  H39  C33  C29  C20   180.00   0.0  0
 3ZJ  CONST_24  H38  C32  C28  C20   180.00   0.0  0
 3ZJ  CONST_25  H25  C29  C20  C28   180.00   0.0  0
 3ZJ  CONST_26  H40  C34  C32  C28   180.00   0.0  0
 3ZJ  CONST_27  H24  C28  C20  C29   180.00   0.0  0
 3ZJ  CONST_28  H7   C16  C14  C6    180.00   0.0  0
 3ZJ  CONST_30  C6   C1   N2   C15   180.00   0.0  0
 3ZJ  CONST_31  O12  C1   N2   C3    180.00   0.0  0
 3ZJ  CONST_32  O12  C1   N2   C15     0.00   0.0  0
 3ZJ  Var_01    C7   C18  N10  C17    35.03  30.0  1
 3ZJ  Var_02    C4   C17  N10  C18   -17.16  30.0  1
 3ZJ  Var_03    O12  C1   C6   C14    55.12  30.0  3
 3ZJ  Var_04    C8   C9   O19  C24    -2.00  30.0  2
 3ZJ  Var_05    S35  C11  C20  C28    88.01  30.0  2
 3ZJ  Var_06    C9   C13  O21  C30   179.05  30.0  2
 3ZJ  Var_07    C4   C3   N2   C1    105.20  30.0  3
 3ZJ  Var_08    C7   N5   S35  C11    69.91  30.0  1
 3ZJ  Var_09    N5   S35  C11  C20   179.26  30.0  3
 3ZJ  Var_10    H26  C30  O21  C13  -179.31  30.0  3
 3ZJ  Var_11    H14  C24  O19  C9     60.30  30.0  1
 3ZJ  Var_12    C26  C15  N2   C1    150.18  30.0  3
 3ZJ  Var_13    O23  C25  C22  C24  -179.79  30.0  1
 3ZJ  Var_14    O19  C24  C22  C25  -179.29  30.0  1
 3ZJ  Var_15    H35  C31  O23  C25    61.22  30.0  3
 3ZJ  Var_16    H21  C27  C15  C26    58.16  30.0  3
 3ZJ  Var_17    H18  C26  C15  C27    60.47  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
 3ZJ  chir_01  C4  C17  C7  C3   positiv
 3ZJ  chir_02  C7  N5   C4  C18  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
 3ZJ  plan-1  C1   0.020
 3ZJ  plan-1  C13  0.020
 3ZJ  plan-1  C14  0.020
 3ZJ  plan-1  C16  0.020
 3ZJ  plan-1  C6   0.020
 3ZJ  plan-1  C8   0.020
 3ZJ  plan-1  C9   0.020
 3ZJ  plan-1  O19  0.020
 3ZJ  plan-1  H5   0.020
 3ZJ  plan-1  H7   0.020
 3ZJ  plan-1  H32  0.020
 3ZJ  plan-1  O21  0.020
 3ZJ  plan-2  C11  0.020
 3ZJ  plan-2  C20  0.020
 3ZJ  plan-2  C28  0.020
 3ZJ  plan-2  C29  0.020
 3ZJ  plan-2  C32  0.020
 3ZJ  plan-2  C33  0.020
 3ZJ  plan-2  C34  0.020
 3ZJ  plan-2  H24  0.020
 3ZJ  plan-2  H25  0.020
 3ZJ  plan-2  H38  0.020
 3ZJ  plan-2  H39  0.020
 3ZJ  plan-2  H40  0.020
 3ZJ  plan-3  C1   0.020
 3ZJ  plan-3  C3   0.020
 3ZJ  plan-3  C15  0.020
 3ZJ  plan-3  N2   0.020
 3ZJ  plan-3  C6   0.020
 3ZJ  plan-3  O12  0.020

