# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 21:56:25 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: (2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(piperidin-1-yl)butanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@H](NC(=O)[C@H](CC(=O)N1CCCCC1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
#
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
 7J0  7J0  '(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(piperidin-1-yl)butanamide (non-preferred name)'  ligand  82  42  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7J0
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
 7J0  C33  C  C     0   0.577   2.7109  -0.8369   0.2623
 7J0  O42  O  O     0  -0.490   1.6974  -1.3444   0.7234
 7J0  C34  C  CH2   0  -0.576   3.9388  -1.6429  -0.0991
 7J0  C35  C  CH2   0  -0.506   4.1107  -2.8754   0.7867
 7J0  C36  C  CR6   0   0.127   5.3107  -3.6811   0.3734
 7J0  C37  C  CR16  0  -0.311   6.5548  -3.4621   0.9601
 7J0  C38  C  CR16  0  -0.239   7.6711  -4.1831   0.5561
 7J0  C39  C  CR16  0  -0.274   7.5588  -5.1360  -0.4478
 7J0  C40  C  CR16  0  -0.240   6.3238  -5.3611  -1.0431
 7J0  C41  C  CR16  0  -0.308   5.2110  -4.6387  -0.6344
 7J0  C22  C  CH1   0  -0.156   1.6762   1.3569   0.2777
 7J0  C23  C  CH2   0  -0.650   1.9791   2.7715  -0.2025
 7J0  C24  C  C     0   0.573   3.0435   3.4718   0.6307
 7J0  C26  C  CH2   0  -0.330   2.9232   5.3802  -0.9576
 7J0  C27  C  CH2   0  -0.427   4.0451   5.4647  -1.9853
 7J0  C28  C  CH2   0  -0.447   5.2646   6.1606  -1.3885
 7J0  C29  C  CH2   0  -0.433   5.6811   5.5119  -0.0709
 7J0  C30  C  CH2   0  -0.318   4.4993   5.4119   0.8876
 7J0  C02  C  C     0   0.568   0.4507   0.8602  -0.4933
 7J0  N25  N  NT    0  -0.453   3.3915   4.7163   0.2492
 7J0  O31  O  O     0  -0.498   3.5342   2.9184   1.6070
 7J0  N32  N  NH1   0  -0.641   2.7913   0.4818   0.0214
 7J0  O20  O  O2    0  -0.480  -2.1276  -1.4665   1.0689
 7J0  N03  N  NH1   0  -0.632  -0.7021   0.9130   0.1884
 7J0  C04  C  CH1   0  -0.256  -1.9346   0.4163  -0.3634
 7J0  C05  C  C     0   0.564  -3.1064   1.0383   0.3905
 7J0  O18  O  O     0  -0.486  -2.9717   1.5451   1.4930
 7J0  C19  C  CH2   0  -0.128  -2.0208  -1.1071  -0.2797
 7J0  C21  C  CH3   0  -0.394  -2.0057  -2.8510   1.2738
 7J0  C11  C  CR16  0  -0.326  -8.7463  -1.1902  -1.0979
 7J0  C10  C  CR16  0  -0.246  -8.6806   0.1290  -1.4427
 7J0  C12  C  CR66  0   0.113  -7.7684  -1.7595  -0.2475
 7J0  C14  C  CR16  0  -0.325  -5.7531  -1.5461   1.1034
 7J0  C13  C  CR66  0   0.099  -6.7104  -0.9495   0.2466
 7J0  C15  C  CR16  0  -0.249  -5.8427  -2.8689   1.4459
 7J0  N06  N  NH1   0  -0.627  -4.2816   0.9311  -0.2425
 7J0  C07  C  CH2   0  -0.376  -5.5490   1.3209   0.3431
 7J0  C08  C  CR6   0   0.068  -6.6580   0.4238  -0.1349
 7J0  C09  C  CR16  0  -0.322  -7.6285   0.9326  -0.9583
 7J0  C16  C  CR16  0  -0.260  -6.8900  -3.6696   0.9498
 7J0  C17  C  CR16  0  -0.311  -7.8315  -3.1235   0.1218
 7J0  H25  H  HCH2  0   0.279   3.8346  -1.9538  -1.1439
 7J0  H26  H  HCH2  0   0.264   4.8335  -1.0172  -0.0553
 7J0  H34  H  HCH2  0   0.251   4.2153  -2.5631   1.8282
 7J0  H35  H  HCH2  0   0.252   3.2116  -3.4904   0.7296
 7J0  H36  H  HCR6  0   0.246   6.6498  -2.7221   1.7467
 7J0  H37  H  HCR6  0   0.253   8.6283  -4.0039   1.0293
 7J0  H38  H  HCR6  0   0.253   8.4259  -5.7032  -0.7611
 7J0  H39  H  HCR6  0   0.253   6.2270  -6.1042  -1.8244
 7J0  H40  H  HCR6  0   0.246   4.2501  -4.8236  -1.1016
 7J0  H4   H  HCH1  0   0.274   1.4560   1.3761   1.3493
 7J0  H6   H  HCH2  0   0.289   2.2758   2.7363  -1.2546
 7J0  H7   H  HCH2  0   0.307   1.0560   3.3568  -0.1666
 7J0  H8   H  HCH2  0   0.247   2.5951   6.3877  -0.6826
 7J0  H9   H  HCH2  0   0.276   2.0532   4.8736  -1.3641
 7J0  H10  H  HCH2  0   0.224   4.3104   4.4538  -2.3109
 7J0  H11  H  HCH2  0   0.240   3.6893   6.0016  -2.8671
 7J0  H12  H  HCH2  0   0.240   6.0946   6.1474  -2.0974
 7J0  H13  H  HCH2  0   0.218   5.0224   7.2138  -1.2108
 7J0  H14  H  HCH2  0   0.225   6.0765   4.5084  -0.2560
 7J0  H15  H  HCH2  0   0.239   6.4796   6.0872   0.4024
 7J0  H23  H  HCH2  0   0.263   4.7742   4.8956   1.8029
 7J0  H24  H  HCH2  0   0.239   4.1584   6.4143   1.1655
 7J0  H33  H  HNH1  0   0.402   3.6502   0.8687  -0.3332
 7J0  H28  H  HCH1  0   0.298  -1.9913   0.6972  -1.4180
 7J0  H16  H  HCH2  0   0.233  -1.1211  -1.5348  -0.7403
 7J0  H17  H  HCH2  0   0.213  -2.8827  -1.4674  -0.8588
 7J0  H1   H  HCH3  0   0.233  -2.1299  -3.0438   2.3387
 7J0  H2   H  HCH3  0   0.204  -2.7696  -3.4181   0.7290
 7J0  H3   H  HCH3  0   0.211  -1.0210  -3.2210   0.9655
 7J0  H27  H  HNH1  0   0.400  -0.6832   1.1045   1.1782
 7J0  H21  H  HCR6  0   0.257  -9.5467  -1.8175  -1.4716
 7J0  H22  H  HCR6  0   0.260  -9.4292   0.5649  -2.0909
 7J0  H5   H  HCR6  0   0.251  -4.9358  -0.9609   1.5007
 7J0  H20  H  HCR6  0   0.257  -5.1032  -3.3052   2.1048
 7J0  H29  H  HNH1  0   0.407  -4.2960   0.5855  -1.1893
 7J0  H30  H  HCH2  0   0.266  -5.4524   1.2782   1.4288
 7J0  H31  H  HCH2  0   0.273  -5.7847   2.3571   0.0884
 7J0  H32  H  HCR6  0   0.259  -7.5867   1.9757  -1.2483
 7J0  H18  H  HCR6  0   0.259  -6.9477  -4.7137   1.2280
 7J0  H19  H  HCR6  0   0.256  -8.6415  -3.7309  -0.2640
 7J0  O01  O  O     0  -0.492   0.5317   0.5158  -1.6606

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
 7J0  C10  C09  aromatic  1.410  0.020  1.410
 7J0  C10  C11  aromatic  1.365  0.020  1.365
 7J0  C09  C08  aromatic  1.371  0.020  1.371
 7J0  C11  C12  aromatic  1.415  0.020  1.415
 7J0  C08  C07  single    1.504  0.020  1.504
 7J0  C08  C13  aromatic  1.426  0.020  1.426
 7J0  C12  C13  aromatic  1.421  0.020  1.421
 7J0  C12  C17  aromatic  1.415  0.020  1.415
 7J0  C07  N06  single    1.450  0.020  1.450
 7J0  C13  C14  aromatic  1.417  0.020  1.417
 7J0  C17  C16  aromatic  1.368  0.020  1.368
 7J0  N06  C05  single    1.339  0.020  1.339
 7J0  C14  C15  aromatic  1.369  0.020  1.369
 7J0  C16  C15  aromatic  1.409  0.020  1.409
 7J0  C21  O20  single    1.405  0.020  1.405
 7J0  C05  C04  single    1.526  0.020  1.526
 7J0  C05  O18  double    1.221  0.020  1.221
 7J0  O20  C19  single    1.400  0.020  1.400
 7J0  C04  C19  single    1.528  0.020  1.528
 7J0  C04  N03  single    1.439  0.020  1.439
 7J0  O01  C02  double    1.220  0.020  1.220
 7J0  C02  N03  single    1.340  0.020  1.340
 7J0  C02  C22  single    1.531  0.020  1.531
 7J0  C41  C40  aromatic  1.388  0.020  1.388
 7J0  C41  C36  aromatic  1.394  0.020  1.394
 7J0  C40  C39  aromatic  1.389  0.020  1.389
 7J0  C35  C36  single    1.503  0.020  1.503
 7J0  C35  C34  single    1.528  0.020  1.528
 7J0  C29  C30  single    1.525  0.020  1.525
 7J0  C29  C28  single    1.527  0.020  1.527
 7J0  C30  N25  single    1.456  0.020  1.456
 7J0  C22  C23  single    1.524  0.020  1.524
 7J0  C22  N32  single    1.441  0.020  1.441
 7J0  C36  C37  aromatic  1.393  0.020  1.393
 7J0  C23  C24  single    1.522  0.020  1.522
 7J0  N32  C33  single    1.343  0.020  1.343
 7J0  C33  O42  double    1.224  0.020  1.224
 7J0  C33  C34  single    1.513  0.020  1.513
 7J0  C28  C27  single    1.526  0.020  1.526
 7J0  C39  C38  aromatic  1.389  0.020  1.389
 7J0  N25  C24  single    1.347  0.020  1.347
 7J0  N25  C26  single    1.455  0.020  1.455
 7J0  C24  O31  double    1.225  0.020  1.225
 7J0  C37  C38  aromatic  1.389  0.020  1.389
 7J0  C27  C26  single    1.524  0.020  1.524
 7J0  C21  H1   single    0.970  0.020  1.090
 7J0  C21  H2   single    0.970  0.020  1.090
 7J0  C21  H3   single    0.970  0.020  1.090
 7J0  C22  H4   single    0.970  0.020  1.090
 7J0  C14  H5   single    0.930  0.020  1.080
 7J0  C23  H6   single    0.970  0.020  1.090
 7J0  C23  H7   single    0.970  0.020  1.090
 7J0  C26  H8   single    0.970  0.020  1.090
 7J0  C26  H9   single    0.970  0.020  1.090
 7J0  C27  H10  single    0.970  0.020  1.090
 7J0  C27  H11  single    0.970  0.020  1.090
 7J0  C28  H12  single    0.970  0.020  1.090
 7J0  C28  H13  single    0.970  0.020  1.090
 7J0  C29  H14  single    0.970  0.020  1.090
 7J0  C29  H15  single    0.970  0.020  1.090
 7J0  C19  H16  single    0.970  0.020  1.090
 7J0  C19  H17  single    0.970  0.020  1.090
 7J0  C16  H18  single    0.930  0.020  1.080
 7J0  C17  H19  single    0.930  0.020  1.080
 7J0  C15  H20  single    0.930  0.020  1.080
 7J0  C11  H21  single    0.930  0.020  1.080
 7J0  C10  H22  single    0.930  0.020  1.080
 7J0  C30  H23  single    0.970  0.020  1.090
 7J0  C30  H24  single    0.970  0.020  1.090
 7J0  C34  H25  single    0.970  0.020  1.090
 7J0  C34  H26  single    0.970  0.020  1.090
 7J0  N03  H27  single    0.860  0.020  1.020
 7J0  C04  H28  single    0.970  0.020  1.090
 7J0  N06  H29  single    0.860  0.020  1.020
 7J0  C07  H30  single    0.970  0.020  1.090
 7J0  C07  H31  single    0.970  0.020  1.090
 7J0  C09  H32  single    0.930  0.020  1.080
 7J0  N32  H33  single    0.860  0.020  1.020
 7J0  C35  H34  single    0.970  0.020  1.090
 7J0  C35  H35  single    0.970  0.020  1.090
 7J0  C37  H36  single    0.930  0.020  1.080
 7J0  C38  H37  single    0.930  0.020  1.080
 7J0  C39  H38  single    0.930  0.020  1.080
 7J0  C40  H39  single    0.930  0.020  1.080
 7J0  C41  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
 7J0  N32  C33  C34  115.58  3.000
 7J0  C34  C33  O42  122.78  3.000
 7J0  N32  C33  O42  121.63  3.000
 7J0  H26  C34  H25  106.18  3.000
 7J0  H26  C34  C35  110.28  3.000
 7J0  H25  C34  C35  109.57  3.000
 7J0  H26  C34  C33  110.49  3.000
 7J0  H25  C34  C33  107.58  3.000
 7J0  C35  C34  C33  112.50  3.000
 7J0  H35  C35  H34  106.86  3.000
 7J0  H35  C35  C36  109.96  3.000
 7J0  H34  C35  C36  109.81  3.000
 7J0  H35  C35  C34  109.38  3.000
 7J0  H34  C35  C34  109.45  3.000
 7J0  C36  C35  C34  111.27  3.000
 7J0  C41  C36  C37  118.46  3.000
 7J0  C37  C36  C35  120.86  3.000
 7J0  C41  C36  C35  120.66  3.000
 7J0  H36  C37  C38  119.66  3.000
 7J0  H36  C37  C36  119.42  3.000
 7J0  C38  C37  C36  120.91  3.000
 7J0  H37  C38  C39  120.07  3.000
 7J0  H37  C38  C37  119.83  3.000
 7J0  C39  C38  C37  120.10  3.000
 7J0  H38  C39  C40  120.20  3.000
 7J0  H38  C39  C38  120.27  3.000
 7J0  C40  C39  C38  119.53  3.000
 7J0  H39  C40  C41  119.87  3.000
 7J0  H39  C40  C39  120.00  3.000
 7J0  C41  C40  C39  120.13  3.000
 7J0  H40  C41  C40  119.65  3.000
 7J0  H40  C41  C36  119.48  3.000
 7J0  C40  C41  C36  120.87  3.000
 7J0  H4   C22  N32  109.92  3.000
 7J0  H4   C22  C02  109.75  3.000
 7J0  N32  C22  C02  109.45  3.000
 7J0  H4   C22  C23  109.41  3.000
 7J0  N32  C22  C23  110.73  3.000
 7J0  C02  C22  C23  107.55  3.000
 7J0  H7   C23  H6   106.13  3.000
 7J0  H7   C23  C24  109.02  3.000
 7J0  H6   C23  C24  110.59  3.000
 7J0  H7   C23  C22  108.58  3.000
 7J0  H6   C23  C22  109.10  3.000
 7J0  C24  C23  C22  113.16  3.000
 7J0  O31  C24  N25  122.65  3.000
 7J0  O31  C24  C23  120.57  3.000
 7J0  N25  C24  C23  116.77  3.000
 7J0  H9   C26  H8   106.46  3.000
 7J0  H9   C26  N25  110.83  3.000
 7J0  H8   C26  N25  107.94  3.000
 7J0  H9   C26  C27  111.30  3.000
 7J0  H8   C26  C27  109.82  3.000
 7J0  N25  C26  C27  110.35  3.000
 7J0  H11  C27  H10  107.03  3.000
 7J0  H11  C27  C28  110.61  3.000
 7J0  H10  C27  C28  110.12  3.000
 7J0  H11  C27  C26  109.38  3.000
 7J0  H10  C27  C26  109.13  3.000
 7J0  C28  C27  C26  110.49  3.000
 7J0  H13  C28  H12  106.57  3.000
 7J0  H13  C28  C29  109.21  3.000
 7J0  H12  C28  C29  110.36  3.000
 7J0  H13  C28  C27  108.99  3.000
 7J0  H12  C28  C27  110.38  3.000
 7J0  C29  C28  C27  111.22  3.000
 7J0  H15  C29  H14  106.99  3.000
 7J0  H15  C29  C30  109.19  3.000
 7J0  H14  C29  C30  109.04  3.000
 7J0  H15  C29  C28  110.47  3.000
 7J0  H14  C29  C28  110.02  3.000
 7J0  C30  C29  C28  111.03  3.000
 7J0  H24  C30  H23  107.47  3.000
 7J0  H24  C30  N25  108.18  3.000
 7J0  H23  C30  N25  109.58  3.000
 7J0  H24  C30  C29  109.93  3.000
 7J0  H23  C30  C29  111.39  3.000
 7J0  N25  C30  C29  110.21  3.000
 7J0  N03  C02  O01  123.71  3.000
 7J0  N03  C02  C22  114.81  3.000
 7J0  O01  C02  C22  121.36  3.000
 7J0  C30  N25  C26  113.00  3.000
 7J0  C26  N25  C24  124.98  3.000
 7J0  C30  N25  C24  120.92  3.000
 7J0  H33  N32  C22  119.32  3.000
 7J0  H33  N32  C33  119.46  3.000
 7J0  C22  N32  C33  121.22  3.000
 7J0  C21  O20  C19  112.77  3.000
 7J0  H27  N03  C04  117.27  3.000
 7J0  H27  N03  C02  119.38  3.000
 7J0  C04  N03  C02  121.88  3.000
 7J0  H28  C04  C19  107.83  3.000
 7J0  H28  C04  C05  109.40  3.000
 7J0  C19  C04  C05  109.63  3.000
 7J0  H28  C04  N03  109.01  3.000
 7J0  C19  C04  N03  111.80  3.000
 7J0  C05  C04  N03  109.13  3.000
 7J0  N06  C05  O18  123.84  3.000
 7J0  O18  C05  C04  122.05  3.000
 7J0  N06  C05  C04  114.06  3.000
 7J0  H17  C19  H16  107.09  3.000
 7J0  H17  C19  C04  110.01  3.000
 7J0  H16  C19  C04  108.62  3.000
 7J0  H17  C19  O20  111.32  3.000
 7J0  H16  C19  O20  111.52  3.000
 7J0  C04  C19  O20  108.25  3.000
 7J0  H3   C21  H2   108.15  3.000
 7J0  H3   C21  H1   108.52  3.000
 7J0  H2   C21  H1   108.35  3.000
 7J0  H3   C21  O20  111.69  3.000
 7J0  H2   C21  O20  112.14  3.000
 7J0  H1   C21  O20  107.88  3.000
 7J0  H21  C11  C12  119.00  3.000
 7J0  H21  C11  C10  120.53  3.000
 7J0  C12  C11  C10  120.47  3.000
 7J0  H22  C10  C09  119.51  3.000
 7J0  H22  C10  C11  120.48  3.000
 7J0  C09  C10  C11  120.00  3.000
 7J0  C17  C12  C13  119.48  3.000
 7J0  C17  C12  C11  120.92  3.000
 7J0  C13  C12  C11  119.60  3.000
 7J0  H5   C14  C15  118.72  3.000
 7J0  H5   C14  C13  120.35  3.000
 7J0  C15  C14  C13  120.92  3.000
 7J0  C08  C13  C14  122.85  3.000
 7J0  C14  C13  C12  118.25  3.000
 7J0  C08  C13  C12  118.89  3.000
 7J0  H20  C15  C16  119.56  3.000
 7J0  H20  C15  C14  119.80  3.000
 7J0  C16  C15  C14  120.64  3.000
 7J0  H29  N06  C07  117.33  3.000
 7J0  H29  N06  C05  118.95  3.000
 7J0  C07  N06  C05  123.70  3.000
 7J0  H31  C07  H30  106.75  3.000
 7J0  H31  C07  C08  109.41  3.000
 7J0  H30  C07  C08  110.99  3.000
 7J0  H31  C07  N06  110.45  3.000
 7J0  H30  C07  N06  108.30  3.000
 7J0  C08  C07  N06  110.85  3.000
 7J0  C09  C08  C07  119.44  3.000
 7J0  C07  C08  C13  121.08  3.000
 7J0  C09  C08  C13  119.48  3.000
 7J0  H32  C09  C08  119.40  3.000
 7J0  H32  C09  C10  119.05  3.000
 7J0  C08  C09  C10  121.55  3.000
 7J0  H18  C16  C17  120.29  3.000
 7J0  H18  C16  C15  119.84  3.000
 7J0  C17  C16  C15  119.88  3.000
 7J0  H19  C17  C16  120.42  3.000
 7J0  H19  C17  C12  118.76  3.000
 7J0  C16  C17  C12  120.82  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
 7J0  CONST_01  C39  C40  C41  C36     0.00   0.0  0
 7J0  CONST_02  C39  C38  C37  C36     0.00   0.0  0
 7J0  CONST_03  C40  C41  C36  C37     0.00   0.0  0
 7J0  CONST_04  C40  C39  C38  C37     0.00   0.0  0
 7J0  CONST_05  C41  C40  C39  C38     0.00   0.0  0
 7J0  CONST_06  C41  C36  C37  C38     0.00   0.0  0
 7J0  CONST_07  C08  C09  C10  C11     0.00   0.0  0
 7J0  CONST_08  C08  C13  C12  C11     0.00   0.0  0
 7J0  CONST_09  C14  C13  C12  C11   180.00   0.0  0
 7J0  CONST_10  C16  C17  C12  C11   180.00   0.0  0
 7J0  CONST_11  C13  C08  C09  C10     0.00   0.0  0
 7J0  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 7J0  CONST_13  C17  C12  C11  C10   180.00   0.0  0
 7J0  CONST_14  C09  C10  C11  C12     0.00   0.0  0
 7J0  CONST_15  C09  C08  C13  C12     0.00   0.0  0
 7J0  CONST_16  C15  C14  C13  C12     0.00   0.0  0
 7J0  CONST_17  C15  C16  C17  C12     0.00   0.0  0
 7J0  CONST_18  C09  C08  C13  C14   180.00   0.0  0
 7J0  CONST_19  C17  C12  C13  C14     0.00   0.0  0
 7J0  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 7J0  CONST_21  C16  C17  C12  C13     0.00   0.0  0
 7J0  CONST_22  C16  C15  C14  C13     0.00   0.0  0
 7J0  CONST_23  C08  C13  C14  C15   180.00   0.0  0
 7J0  CONST_24  C17  C12  C13  C08   180.00   0.0  0
 7J0  CONST_25  C40  C41  C36  C35   180.00   0.0  0
 7J0  CONST_26  C38  C37  C36  C35   180.00   0.0  0
 7J0  CONST_27  C07  C08  C09  C10   180.00   0.0  0
 7J0  CONST_28  C07  C08  C13  C12   180.00   0.0  0
 7J0  CONST_29  C07  C08  C13  C14     0.00   0.0  0
 7J0  CONST_30  H39  C40  C41  C36   180.00   0.0  0
 7J0  CONST_31  H37  C38  C37  C36   180.00   0.0  0
 7J0  CONST_32  H40  C41  C36  C37   180.00   0.0  0
 7J0  CONST_33  H38  C39  C38  C37   180.00   0.0  0
 7J0  CONST_34  H36  C37  C38  C39   180.00   0.0  0
 7J0  CONST_35  H32  C09  C10  C11   180.00   0.0  0
 7J0  CONST_36  H19  C17  C12  C11     0.00   0.0  0
 7J0  CONST_37  H22  C10  C11  C12   180.00   0.0  0
 7J0  CONST_38  H5   C14  C13  C12   180.00   0.0  0
 7J0  CONST_39  H18  C16  C17  C12   180.00   0.0  0
 7J0  CONST_40  H21  C11  C12  C13   180.00   0.0  0
 7J0  CONST_41  H20  C15  C14  C13   180.00   0.0  0
 7J0  CONST_42  C30  N25  C24  C23   180.00   0.0  0
 7J0  CONST_43  C26  N25  C24  C23     0.00   0.0  0
 7J0  CONST_44  O31  C24  N25  C26   180.00   0.0  0
 7J0  CONST_45  O31  C24  N25  C30     0.00   0.0  0
 7J0  CONST_46  C22  N32  C33  O42     0.00   0.0  0
 7J0  CONST_47  C22  N32  C33  C34   180.00   0.0  0
 7J0  CONST_48  C04  N03  C02  C22   180.00   0.0  0
 7J0  CONST_49  C04  N03  C02  O01     0.00   0.0  0
 7J0  CONST_50  C07  N06  C05  C04   180.00   0.0  0
 7J0  CONST_51  C07  N06  C05  O18     0.00   0.0  0
 7J0  CONST_52  H33  N32  C33  O42   180.00   0.0  0
 7J0  CONST_53  H27  N03  C02  C22     0.00   0.0  0
 7J0  CONST_54  H29  N06  C05  C04     0.00   0.0  0
 7J0  Var_01    C29  C30  N25  C26   -59.62  30.0  1
 7J0  Var_02    C29  C28  C27  C26    52.52  30.0  1
 7J0  Var_03    C30  C29  C28  C27   -52.19  30.0  1
 7J0  Var_04    C30  N25  C26  C27    60.35  30.0  1
 7J0  Var_05    N25  C30  C29  C28    54.62  30.0  1
 7J0  Var_06    N25  C26  C27  C28   -55.67  30.0  1
 7J0  Var_07    C41  C36  C35  C34   -85.85  30.0  2
 7J0  Var_08    N06  C07  C08  C13    67.79  30.0  2
 7J0  Var_09    C36  C35  C34  C33   178.02  30.0  1
 7J0  Var_10    N25  C24  C23  C22   178.42  30.0  3
 7J0  Var_11    C08  C07  N06  C05  -146.38  30.0  1
 7J0  Var_12    C35  C34  C33  O42   -30.80  30.0  3
 7J0  Var_13    H1   C21  O20  C19  -178.33  30.0  3
 7J0  Var_14    H16  C19  O20  C21   -51.34  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
 7J0  chir_01  C22  C02  C23  N32  positiv
 7J0  chir_02  C04  N03  C05  C19  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
 7J0  plan-1  C35  0.020
 7J0  plan-1  C36  0.020
 7J0  plan-1  C37  0.020
 7J0  plan-1  C38  0.020
 7J0  plan-1  C39  0.020
 7J0  plan-1  C40  0.020
 7J0  plan-1  C41  0.020
 7J0  plan-1  H36  0.020
 7J0  plan-1  H37  0.020
 7J0  plan-1  H38  0.020
 7J0  plan-1  H39  0.020
 7J0  plan-1  H40  0.020
 7J0  plan-2  C11  0.020
 7J0  plan-2  C10  0.020
 7J0  plan-2  C12  0.020
 7J0  plan-2  C14  0.020
 7J0  plan-2  C13  0.020
 7J0  plan-2  C15  0.020
 7J0  plan-2  C07  0.020
 7J0  plan-2  C08  0.020
 7J0  plan-2  C09  0.020
 7J0  plan-2  C16  0.020
 7J0  plan-2  C17  0.020
 7J0  plan-2  H21  0.020
 7J0  plan-2  H22  0.020
 7J0  plan-2  H5   0.020
 7J0  plan-2  H20  0.020
 7J0  plan-2  H32  0.020
 7J0  plan-2  H18  0.020
 7J0  plan-2  H19  0.020
 7J0  plan-3  C23  0.020
 7J0  plan-3  C24  0.020
 7J0  plan-3  C26  0.020
 7J0  plan-3  C30  0.020
 7J0  plan-3  N25  0.020
 7J0  plan-3  O31  0.020
 7J0  plan-4  C22  0.020
 7J0  plan-4  C02  0.020
 7J0  plan-4  N03  0.020
 7J0  plan-4  C04  0.020
 7J0  plan-4  H27  0.020
 7J0  plan-4  O01  0.020
 7J0  plan-5  C04  0.020
 7J0  plan-5  C05  0.020
 7J0  plan-5  O18  0.020
 7J0  plan-5  N06  0.020
 7J0  plan-5  C07  0.020
 7J0  plan-5  H29  0.020
 7J0  plan-6  C33  0.020
 7J0  plan-6  O42  0.020
 7J0  plan-6  C34  0.020
 7J0  plan-6  C22  0.020
 7J0  plan-6  N32  0.020
 7J0  plan-6  H33  0.020

