# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:13:46 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(c1cc2CCCCc3cccc(C[C@@H](CN[C@H]([C@H](C)O)C(=O)N=CC(C)C)NC(=O)c(c2)c1)c3)[S](C)(=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
 L3J  L3J  (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide  ligand  88  42  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L3J
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
 L3J  C15  C  CH1   0  -0.342  -4.4262   2.6470  -1.9137
 L3J  C17  C  CH3   0  -0.659  -4.6198   1.8251  -3.1881
 L3J  C20  C  CR16  0  -0.341   1.6614  -1.3878   0.3888
 L3J  C21  C  CR6   0   0.141   2.9275  -1.7547  -0.0508
 L3J  C22  C  CH2   0  -0.484   3.4414  -3.1647   0.1084
 L3J  C24  C  CH2   0  -0.419   1.5608  -4.4107  -1.1055
 L3J  C26  C  CR6   0   0.158  -0.9419  -4.1690  -0.7297
 L3J  C28  C  CR16  0  -0.220  -2.7412  -2.8926  -1.7186
 L3J  C02  C  C     0   0.533  -0.2263   0.2403   0.6228
 L3J  N03  N  NH1   0  -0.645  -0.7292  -0.4658   1.6521
 L3J  C04  C  CH1   0  -0.094  -2.1389  -0.5420   1.9609
 L3J  C05  C  CH2   0  -0.535  -2.5775  -2.0119   1.9624
 L3J  C06  C  CH2   0  -0.310  -2.4652   0.1798   3.2780
 L3J  N07  N  NH1   0  -0.596  -3.8547   0.5425   3.4670
 L3J  C08  C  CH1   0  -0.215  -4.3555   1.5363   2.5454
 L3J  C09  C  CH1   0   0.039  -5.3293   2.4964   3.2686
 L3J  O10  O  OH1   0  -0.664  -6.3796   1.7692   3.8621
 L3J  C11  C  CH3   0  -0.693  -4.5867   3.3615   4.2729
 L3J  C12  C  C     0   0.438  -5.0450   0.9397   1.3262
 L3J  N13  N  N     0  -0.363  -5.1348   1.8007   0.2521
 L3J  C14  C  C1    0   0.048  -4.3581   1.7275  -0.7419
 L3J  C16  C  CH3   0  -0.657  -3.1366   3.4692  -1.9725
 L3J  O18  O  O     0  -0.405  -5.5509  -0.1611   1.3215
 L3J  C19  C  CR6   0  -0.011   1.1825  -0.0906   0.2471
 L3J  C23  C  CH2   0  -0.475   2.3617  -4.2392   0.1862
 L3J  C25  C  CH2   0  -0.523   0.2106  -5.1257  -0.8982
 L3J  C27  C  CR16  0  -0.330  -1.6947  -3.7963  -1.8408
 L3J  C29  C  CR16  0  -0.324  -3.0420  -2.3351  -0.4855
 L3J  C30  C  CR6   0   0.183  -2.2982  -2.6774   0.6416
 L3J  C31  C  CR16  0  -0.410  -1.2657  -3.6025   0.5039
 L3J  C32  C  CR16  0  -0.328   3.7204  -0.7707  -0.6330
 L3J  C33  C  CR6   0   0.357   3.2566   0.5334  -0.7730
 L3J  N34  N  N     0  -0.704   4.0682   1.5127  -1.4072
 L3J  C35  C  CH2   0  -0.296   4.2540   1.4500  -2.8592
 L3J  C36  C  CH2   0  -0.413   3.1303   2.1446  -3.6111
 L3J  C37  C  CH3   0  -0.671   3.2987   2.0107  -5.1173
 L3J  S38  S  S     0   1.323   5.0123   2.4887  -0.4800
 L3J  O39  O  OS    0  -0.658   4.3585   2.6234   0.8116
 L3J  C40  C  CH3   0  -0.787   6.5357   1.6039  -0.2349
 L3J  O41  O  OS    0  -0.662   5.3079   3.6818  -1.2595
 L3J  C42  C  CR16  0  -0.316   1.9818   0.8761  -0.3485
 L3J  H1   H  HCH1  0   0.256  -5.2783   3.3172  -1.7779
 L3J  H2   H  HCH3  0   0.243  -5.5555   1.2657  -3.1667
 L3J  H3   H  HCH3  0   0.245  -4.6404   2.4795  -4.0597
 L3J  H4   H  HCH3  0   0.224  -3.8040   1.1123  -3.3285
 L3J  H6   H  HCH2  0   0.243   4.1263  -3.3851  -0.7152
 L3J  H7   H  HCH2  0   0.263   4.0520  -3.2075   1.0158
 L3J  H8   H  HCH2  0   0.232   1.3822  -3.4406  -1.5776
 L3J  H9   H  HCH2  0   0.236   2.1687  -4.9788  -1.8137
 L3J  H10  H  HCR6  0   0.249  -3.3284  -2.6268  -2.5888
 L3J  H11  H  HNH1  0   0.401  -0.1113  -1.0598   2.1814
 L3J  H12  H  HCH1  0   0.249  -2.6469  -0.0250   1.1460
 L3J  H13  H  HCH2  0   0.255  -2.0594  -2.5378   2.7701
 L3J  H14  H  HCH2  0   0.257  -3.6443  -2.0618   2.1931
 L3J  H15  H  HCH2  0   0.243  -2.1477  -0.4404   4.1214
 L3J  H16  H  HCH2  0   0.249  -1.8691   1.0941   3.3225
 L3J  H17  H  HNH1  0   0.357  -4.4516  -0.2750   3.4837
 L3J  H19  H  HCH1  0   0.268  -3.5156   2.1413   2.1875
 L3J  H20  H  HCH1  0   0.242  -5.7972   3.1454   2.5234
 L3J  H21  H  HOH1  0   0.444  -6.0008   1.2407   4.5744
 L3J  H22  H  HCH3  0   0.230  -3.8657   4.0070   3.7697
 L3J  H23  H  HCH3  0   0.241  -5.2838   4.0002   4.8159
 L3J  H24  H  HCH3  0   0.231  -4.0447   2.7499   4.9958
 L3J  H25  H  H     0   0.241  -3.5564   0.9808  -0.7907
 L3J  H26  H  HCH3  0   0.242  -3.1414   4.1105  -2.8540
 L3J  H27  H  HCH3  0   0.240  -3.0300   4.1047  -1.0930
 L3J  H28  H  HCH3  0   0.231  -2.2571   2.8250  -2.0304
 L3J  H29  H  HCH2  0   0.249   2.8372  -5.1914   0.4338
 L3J  H30  H  HCH2  0   0.225   1.6952  -4.0371   1.0291
 L3J  H31  H  HCH2  0   0.248   0.0069  -5.7680  -1.7573
 L3J  H32  H  HCH2  0   0.243   0.2821  -5.7902  -0.0327
 L3J  H33  H  HCR6  0   0.244  -1.4657  -4.2245  -2.8100
 L3J  H34  H  HCR6  0   0.239  -3.8676  -1.6377  -0.3983
 L3J  H35  H  HCR6  0   0.244  -0.7027  -3.8940   1.3856
 L3J  H36  H  HCR6  0   0.263   4.7107  -1.0237  -0.9961
 L3J  H37  H  HCH2  0   0.251   5.2128   1.8965  -3.1260
 L3J  H38  H  HCH2  0   0.254   4.3160   0.3985  -3.1499
 L3J  H39  H  HCH2  0   0.227   2.1716   1.7182  -3.3039
 L3J  H40  H  HCH2  0   0.227   3.1130   3.1982  -3.3234
 L3J  H41  H  HCH3  0   0.236   2.4898   2.5112  -5.6488
 L3J  H42  H  HCH3  0   0.223   4.2383   2.4532  -5.4529
 L3J  H43  H  HCH3  0   0.223   3.2975   0.9637  -5.4259
 L3J  H44  H  HCH3  0   0.288   6.9941   1.3998  -1.2001
 L3J  H45  H  HCH3  0   0.305   7.1988   2.2238   0.3663
 L3J  H46  H  HCH3  0   0.288   6.3279   0.6720   0.2862
 L3J  H47  H  HCR6  0   0.264   1.6197   1.8852  -0.4933
 L3J  H5   H  HCR6  0   0.247   1.0118  -2.1417   0.8090
 L3J  O01  O  O     0  -0.469  -0.8645   1.0785   0.0005

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
 L3J  C06  N07  single    1.448  0.020  1.448
 L3J  C06  C04  single    1.537  0.020  1.537
 L3J  N07  C08  single    1.445  0.020  1.445
 L3J  C24  C25  single    1.542  0.020  1.542
 L3J  C24  C23  single    1.530  0.020  1.530
 L3J  C25  C26  single    1.507  0.020  1.507
 L3J  C31  C26  aromatic  1.395  0.020  1.395
 L3J  C31  C30  aromatic  1.393  0.020  1.393
 L3J  O41  S38  double    1.455  0.020  1.455
 L3J  C05  C04  single    1.534  0.020  1.534
 L3J  C05  C30  single    1.505  0.020  1.505
 L3J  C04  N03  single    1.445  0.020  1.445
 L3J  N03  C02  single    1.346  0.020  1.346
 L3J  C26  C27  single    1.393  0.020  1.393
 L3J  C09  C11  single    1.519  0.020  1.519
 L3J  C09  C08  single    1.547  0.020  1.547
 L3J  C09  O10  single    1.409  0.020  1.409
 L3J  C30  C29  single    1.393  0.020  1.393
 L3J  C08  C12  single    1.522  0.020  1.522
 L3J  C22  C23  single    1.525  0.020  1.525
 L3J  C22  C21  single    1.509  0.020  1.509
 L3J  C20  C21  aromatic  1.390  0.020  1.390
 L3J  C20  C19  aromatic  1.390  0.020  1.390
 L3J  C21  C32  single    1.391  0.020  1.391
 L3J  O39  S38  double    1.454  0.020  1.454
 L3J  C02  C19  single    1.495  0.020  1.495
 L3J  C02  O01  double    1.224  0.020  1.224
 L3J  S38  N34  single    1.644  0.020  1.644
 L3J  S38  C40  single    1.779  0.020  1.779
 L3J  C19  C42  single    1.389  0.020  1.389
 L3J  N13  C12  single    1.380  0.020  1.380
 L3J  N13  C14  double    1.264  0.020  1.264
 L3J  C16  C15  single    1.530  0.020  1.530
 L3J  C32  C33  aromatic  1.391  0.020  1.391
 L3J  C12  O18  double    1.211  0.020  1.211
 L3J  C42  C33  aromatic  1.387  0.020  1.387
 L3J  C33  N34  single    1.421  0.020  1.421
 L3J  C27  C28  aromatic  1.388  0.020  1.388
 L3J  C29  C28  aromatic  1.386  0.020  1.386
 L3J  C15  C14  single    1.491  0.020  1.491
 L3J  C15  C17  single    1.529  0.020  1.529
 L3J  N34  C35  single    1.465  0.020  1.465
 L3J  C35  C36  single    1.520  0.020  1.520
 L3J  C36  C37  single    1.522  0.020  1.522
 L3J  C15  H1   single    0.970  0.020  1.090
 L3J  C17  H2   single    0.970  0.020  1.090
 L3J  C17  H3   single    0.970  0.020  1.090
 L3J  C17  H4   single    0.970  0.020  1.090
 L3J  C20  H5   single    0.930  0.020  1.080
 L3J  C22  H6   single    0.970  0.020  1.090
 L3J  C22  H7   single    0.970  0.020  1.090
 L3J  C24  H8   single    0.970  0.020  1.090
 L3J  C24  H9   single    0.970  0.020  1.090
 L3J  C28  H10  single    0.930  0.020  1.080
 L3J  N03  H11  single    0.860  0.020  1.020
 L3J  C04  H12  single    0.970  0.020  1.090
 L3J  C05  H13  single    0.970  0.020  1.090
 L3J  C05  H14  single    0.970  0.020  1.090
 L3J  C06  H15  single    0.970  0.020  1.090
 L3J  C06  H16  single    0.970  0.020  1.090
 L3J  N07  H17  single    0.890  0.020  1.040
 L3J  C08  H19  single    0.970  0.020  1.090
 L3J  C09  H20  single    0.970  0.020  1.090
 L3J  O10  H21  single    0.850  0.020  0.980
 L3J  C11  H22  single    0.970  0.020  1.090
 L3J  C11  H23  single    0.970  0.020  1.090
 L3J  C11  H24  single    0.970  0.020  1.090
 L3J  C14  H25  single    0.930  0.020  1.080
 L3J  C16  H26  single    0.970  0.020  1.090
 L3J  C16  H27  single    0.970  0.020  1.090
 L3J  C16  H28  single    0.970  0.020  1.090
 L3J  C23  H29  single    0.970  0.020  1.090
 L3J  C23  H30  single    0.970  0.020  1.090
 L3J  C25  H31  single    0.970  0.020  1.090
 L3J  C25  H32  single    0.970  0.020  1.090
 L3J  C27  H33  single    0.930  0.020  1.080
 L3J  C29  H34  single    0.930  0.020  1.080
 L3J  C31  H35  single    0.930  0.020  1.080
 L3J  C32  H36  single    0.930  0.020  1.080
 L3J  C35  H37  single    0.970  0.020  1.090
 L3J  C35  H38  single    0.970  0.020  1.090
 L3J  C36  H39  single    0.970  0.020  1.090
 L3J  C36  H40  single    0.970  0.020  1.090
 L3J  C37  H41  single    0.970  0.020  1.090
 L3J  C37  H42  single    0.970  0.020  1.090
 L3J  C37  H43  single    0.970  0.020  1.090
 L3J  C40  H44  single    0.970  0.020  1.090
 L3J  C40  H45  single    0.970  0.020  1.090
 L3J  C40  H46  single    0.970  0.020  1.090
 L3J  C42  H47  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
 L3J  H1   C15  C16  109.42  3.000
 L3J  H1   C15  C14  108.43  3.000
 L3J  C16  C15  C14  108.84  3.000
 L3J  H1   C15  C17  109.55  3.000
 L3J  C14  C15  C17  109.23  3.000
 L3J  C16  C15  C17  111.32  3.000
 L3J  H4   C17  H3   107.64  3.000
 L3J  H4   C17  H2   107.98  3.000
 L3J  H3   C17  H2   107.90  3.000
 L3J  H4   C17  C15  111.31  3.000
 L3J  H3   C17  C15  110.25  3.000
 L3J  H2   C17  C15  111.61  3.000
 L3J  H5   C20  C19  118.93  3.000
 L3J  H5   C20  C21  119.12  3.000
 L3J  C19  C20  C21  121.88  3.000
 L3J  C32  C21  C22  120.72  3.000
 L3J  C32  C21  C20  117.70  3.000
 L3J  C22  C21  C20  121.57  3.000
 L3J  H7   C22  H6   105.49  3.000
 L3J  H7   C22  C23  108.97  3.000
 L3J  H6   C22  C23  109.86  3.000
 L3J  H7   C22  C21  108.29  3.000
 L3J  H6   C22  C21  108.79  3.000
 L3J  C23  C22  C21  114.99  3.000
 L3J  H9   C24  H8   105.80  3.000
 L3J  H9   C24  C25  109.47  3.000
 L3J  H8   C24  C25  109.05  3.000
 L3J  H9   C24  C23  108.32  3.000
 L3J  H8   C24  C23  110.53  3.000
 L3J  C25  C24  C23  113.39  3.000
 L3J  C31  C26  C27  118.11  3.000
 L3J  C27  C26  C25  119.59  3.000
 L3J  C31  C26  C25  122.27  3.000
 L3J  H10  C28  C29  119.89  3.000
 L3J  H10  C28  C27  119.86  3.000
 L3J  C29  C28  C27  120.25  3.000
 L3J  C19  C02  N03  115.36  3.000
 L3J  C19  C02  O01  121.02  3.000
 L3J  N03  C02  O01  123.61  3.000
 L3J  H11  N03  C04  117.06  3.000
 L3J  H11  N03  C02  118.82  3.000
 L3J  C04  N03  C02  123.76  3.000
 L3J  H12  C04  C06  108.60  3.000
 L3J  H12  C04  C05  108.77  3.000
 L3J  C06  C04  C05  112.86  3.000
 L3J  H12  C04  N03  105.65  3.000
 L3J  C05  C04  N03  109.25  3.000
 L3J  C06  C04  N03  111.43  3.000
 L3J  H14  C05  H13  106.53  3.000
 L3J  H14  C05  C30  110.26  3.000
 L3J  H13  C05  C30  110.32  3.000
 L3J  H14  C05  C04  108.85  3.000
 L3J  H13  C05  C04  109.02  3.000
 L3J  C30  C05  C04  111.70  3.000
 L3J  H16  C06  H15  106.54  3.000
 L3J  H16  C06  N07  107.98  3.000
 L3J  H15  C06  N07  108.65  3.000
 L3J  H16  C06  C04  108.18  3.000
 L3J  H15  C06  C04  109.44  3.000
 L3J  N07  C06  C04  115.66  3.000
 L3J  H17  N07  C08  111.20  3.000
 L3J  H17  N07  C06  111.44  3.000
 L3J  C08  N07  C06  114.93  3.000
 L3J  H19  C08  C12  107.58  3.000
 L3J  H19  C08  C09  107.02  3.000
 L3J  C12  C08  C09  109.42  3.000
 L3J  H19  C08  N07  108.82  3.000
 L3J  C12  C08  N07  113.47  3.000
 L3J  C09  C08  N07  110.29  3.000
 L3J  H20  C09  C11  108.77  3.000
 L3J  H20  C09  O10  105.93  3.000
 L3J  C11  C09  O10  112.33  3.000
 L3J  H20  C09  C08  108.61  3.000
 L3J  O10  C09  C08  110.24  3.000
 L3J  C11  C09  C08  110.78  3.000
 L3J  H21  O10  C09  107.53  3.000
 L3J  H24  C11  H23  108.42  3.000
 L3J  H24  C11  H22  108.00  3.000
 L3J  H23  C11  H22  107.80  3.000
 L3J  H24  C11  C09  111.19  3.000
 L3J  H23  C11  C09  110.50  3.000
 L3J  H22  C11  C09  110.80  3.000
 L3J  O18  C12  N13  122.47  3.000
 L3J  O18  C12  C08  123.25  3.000
 L3J  N13  C12  C08  114.11  3.000
 L3J  C14  N13  C12  122.44  3.000
 L3J  H25  C14  N13  121.59  3.000
 L3J  H25  C14  C15  114.73  3.000
 L3J  N13  C14  C15  123.67  3.000
 L3J  H28  C16  H27  107.94  3.000
 L3J  H28  C16  H26  107.92  3.000
 L3J  H27  C16  H26  108.04  3.000
 L3J  H28  C16  C15  111.34  3.000
 L3J  H27  C16  C15  111.38  3.000
 L3J  H26  C16  C15  110.08  3.000
 L3J  C42  C19  C02  119.74  3.000
 L3J  C42  C19  C20  119.68  3.000
 L3J  C02  C19  C20  120.37  3.000
 L3J  H30  C23  H29  104.58  3.000
 L3J  H30  C23  C24  110.64  3.000
 L3J  H29  C23  C24  108.75  3.000
 L3J  H30  C23  C22  109.92  3.000
 L3J  H29  C23  C22  108.51  3.000
 L3J  C24  C23  C22  113.99  3.000
 L3J  H32  C25  H31  106.11  3.000
 L3J  H32  C25  C26  110.31  3.000
 L3J  H31  C25  C26  108.59  3.000
 L3J  H32  C25  C24  109.32  3.000
 L3J  H31  C25  C24  109.29  3.000
 L3J  C26  C25  C24  112.98  3.000
 L3J  H33  C27  C28  119.68  3.000
 L3J  H33  C27  C26  119.56  3.000
 L3J  C28  C27  C26  120.76  3.000
 L3J  H34  C29  C30  119.97  3.000
 L3J  H34  C29  C28  119.70  3.000
 L3J  C30  C29  C28  120.33  3.000
 L3J  C31  C30  C29  118.61  3.000
 L3J  C29  C30  C05  120.15  3.000
 L3J  C31  C30  C05  121.19  3.000
 L3J  H35  C31  C30  118.83  3.000
 L3J  H35  C31  C26  119.24  3.000
 L3J  C30  C31  C26  121.93  3.000
 L3J  H36  C32  C33  119.30  3.000
 L3J  H36  C32  C21  119.69  3.000
 L3J  C33  C32  C21  121.00  3.000
 L3J  C42  C33  N34  119.43  3.000
 L3J  N34  C33  C32  120.03  3.000
 L3J  C42  C33  C32  120.49  3.000
 L3J  S38  N34  C35  120.76  3.000
 L3J  C35  N34  C33  119.02  3.000
 L3J  S38  N34  C33  119.03  3.000
 L3J  H38  C35  H37  106.20  3.000
 L3J  H38  C35  C36  110.50  3.000
 L3J  H37  C35  C36  109.98  3.000
 L3J  H38  C35  N34  108.18  3.000
 L3J  H37  C35  N34  109.65  3.000
 L3J  C36  C35  N34  112.14  3.000
 L3J  H40  C36  H39  106.76  3.000
 L3J  H40  C36  C37  110.32  3.000
 L3J  H39  C36  C37  109.93  3.000
 L3J  H40  C36  C35  108.80  3.000
 L3J  H39  C36  C35  109.33  3.000
 L3J  C37  C36  C35  111.57  3.000
 L3J  H43  C37  H42  107.64  3.000
 L3J  H43  C37  H41  107.57  3.000
 L3J  H42  C37  H41  107.64  3.000
 L3J  H43  C37  C36  111.35  3.000
 L3J  H42  C37  C36  111.34  3.000
 L3J  H41  C37  C36  111.12  3.000
 L3J  O41  S38  C40  107.92  3.000
 L3J  C40  S38  O39  107.99  3.000
 L3J  O41  S38  O39  119.42  3.000
 L3J  C40  S38  N34  105.92  3.000
 L3J  O39  S38  N34  107.32  3.000
 L3J  O41  S38  N34  107.53  3.000
 L3J  H46  C40  H45  109.86  3.000
 L3J  H46  C40  H44  110.17  3.000
 L3J  H45  C40  H44  109.88  3.000
 L3J  H46  C40  S38  109.18  3.000
 L3J  H45  C40  S38  108.33  3.000
 L3J  H44  C40  S38  109.39  3.000
 L3J  H47  C42  C33  119.82  3.000
 L3J  H47  C42  C19  120.94  3.000
 L3J  C33  C42  C19  119.24  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
 L3J  CONST_01  C33  C32  C21  C20     0.00   0.0  0
 L3J  CONST_02  C33  C42  C19  C20     0.00   0.0  0
 L3J  CONST_03  C42  C19  C20  C21     0.00   0.0  0
 L3J  CONST_04  C42  C33  C32  C21     0.00   0.0  0
 L3J  CONST_05  C29  C30  C31  C26     0.00   0.0  0
 L3J  CONST_06  C29  C28  C27  C26     0.00   0.0  0
 L3J  CONST_07  C31  C26  C27  C28     0.00   0.0  0
 L3J  CONST_08  C31  C30  C29  C28     0.00   0.0  0
 L3J  CONST_09  C32  C21  C20  C19     0.00   0.0  0
 L3J  CONST_10  C32  C33  C42  C19     0.00   0.0  0
 L3J  CONST_11  C30  C31  C26  C27     0.00   0.0  0
 L3J  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 L3J  CONST_14  N34  C33  C32  C21   180.00   0.0  0
 L3J  CONST_15  N34  C33  C42  C19   180.00   0.0  0
 L3J  CONST_16  C04  N03  C02  O01     0.00   0.0  0
 L3J  CONST_17  H36  C32  C21  C20   180.00   0.0  0
 L3J  CONST_18  H47  C42  C19  C20   180.00   0.0  0
 L3J  CONST_19  H5   C20  C21  C22     0.00   0.0  0
 L3J  CONST_20  H10  C28  C27  C26   180.00   0.0  0
 L3J  CONST_21  H35  C31  C30  C05     0.00   0.0  0
 L3J  CONST_22  H34  C29  C30  C05     0.00   0.0  0
 L3J  CONST_23  H33  C27  C26  C25     0.00   0.0  0
 L3J  CONST_24  H11  N03  C02  C19     0.00   0.0  0
 L3J  Var_01    C23  C22  C21  C20    25.60  30.0  1
 L3J  Var_02    N03  C02  C19  C20    32.80  30.0  1
 L3J  Var_03    C24  C23  C22  C21    66.18  30.0  1
 L3J  Var_04    C25  C24  C23  C22  -160.83  30.0  1
 L3J  Var_05    C31  C26  C25  C24   -84.50  30.0  1
 L3J  Var_06    C23  C24  C25  C26    95.42  30.0  1
 L3J  Var_07    C31  C30  C05  C04   107.03  30.0  1
 L3J  Var_08    C08  N07  C06  C04   -65.99  30.0  3
 L3J  Var_09    O41  S38  N34  C33  -158.10  30.0  3
 L3J  Var_10    C36  C35  N34  C33    85.09  30.0  3
 L3J  Var_11    N13  C14  C15  C17  -122.87  30.0  3
 L3J  Var_12    C37  C36  C35  N34  -177.10  30.0  3
 L3J  Var_13    H25  C14  N13  C12    -1.13   0.0  2
 L3J  Var_14    H26  C16  C15  C17    56.49  30.0  3
 L3J  Var_15    H2   C17  C15  C14    61.87  30.0  3
 L3J  Var_16    H44  C40  S38  N34    59.48  30.0  3
 L3J  Var_17    H41  C37  C36  C35  -179.99  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
 L3J  chir_01  C04  C06  C05  N03  positiv
 L3J  chir_02  C08  N07  C09  C12  positiv
 L3J  chir_03  C09  O10  C08  C11  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
 L3J  plan-1  C20  0.020
 L3J  plan-1  C21  0.020
 L3J  plan-1  C22  0.020
 L3J  plan-1  C02  0.020
 L3J  plan-1  C19  0.020
 L3J  plan-1  C32  0.020
 L3J  plan-1  C33  0.020
 L3J  plan-1  N34  0.020
 L3J  plan-1  C42  0.020
 L3J  plan-1  H36  0.020
 L3J  plan-1  H47  0.020
 L3J  plan-1  H5   0.020
 L3J  plan-2  C26  0.020
 L3J  plan-2  C28  0.020
 L3J  plan-2  C05  0.020
 L3J  plan-2  C25  0.020
 L3J  plan-2  C27  0.020
 L3J  plan-2  C29  0.020
 L3J  plan-2  C30  0.020
 L3J  plan-2  C31  0.020
 L3J  plan-2  H10  0.020
 L3J  plan-2  H33  0.020
 L3J  plan-2  H34  0.020
 L3J  plan-2  H35  0.020
 L3J  plan-3  C02  0.020
 L3J  plan-3  N03  0.020
 L3J  plan-3  C04  0.020
 L3J  plan-3  C19  0.020
 L3J  plan-3  H11  0.020
 L3J  plan-3  O01  0.020
 L3J  plan-4  C15  0.020
 L3J  plan-4  C08  0.020
 L3J  plan-4  C12  0.020
 L3J  plan-4  N13  0.020
 L3J  plan-4  C14  0.020
 L3J  plan-4  O18  0.020
 L3J  plan-4  H25  0.020
 L3J  plan-5  C33  0.020
 L3J  plan-5  N34  0.020
 L3J  plan-5  C35  0.020
 L3J  plan-5  S38  0.020

