# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 11:37:52 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=O)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc2ccc(F)cc2)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
 7HJ  7HJ  N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide  ligand  85  46  .  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_7HJ
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
 7HJ  C37  C  C     0   0.588  -2.2578  -0.5789   0.9903
 7HJ  O46  O  O     0  -0.506  -1.5592  -0.6499   1.9986
 7HJ  C38  C  C1    0  -0.419  -3.2840   0.4656   0.7929
 7HJ  C39  C  C1    0  -0.229  -3.3984   1.4870   1.6469
 7HJ  C40  C  CR6   0   0.150  -4.3391   2.5997   1.5511
 7HJ  C41  C  CR16  0  -0.316  -5.1710   2.7992   0.4441
 7HJ  C42  C  CR16  0  -0.232  -6.0461   3.8705   0.4037
 7HJ  C43  C  CR16  0  -0.261  -6.1094   4.7653   1.4675
 7HJ  C44  C  CR16  0  -0.240  -5.2871   4.5823   2.5701
 7HJ  C45  C  CR16  0  -0.306  -4.4075   3.5104   2.6082
 7HJ  C02  C  C     0   0.609   0.1129  -2.1116  -0.6617
 7HJ  C27  C  CH1   0  -0.234  -1.2193  -2.5553  -0.0393
 7HJ  C28  C  CH2   0  -0.626  -1.8147  -3.7288  -0.7954
 7HJ  C29  C  C     0   0.593  -2.9927  -4.3481  -0.0612
 7HJ  N30  N  NT    0  -0.453  -3.6070  -5.3864  -0.6653
 7HJ  C31  C  CH2   0  -0.334  -3.1962  -5.9556  -1.9399
 7HJ  C32  C  CH3   0  -0.654  -2.2361  -7.1258  -1.7858
 7HJ  C33  C  CH2   0  -0.319  -4.7350  -6.0341  -0.0118
 7HJ  C34  C  CH3   0  -0.655  -6.0713  -5.4592  -0.4545
 7HJ  O35  O  O     0  -0.496  -3.3501  -3.9269   1.0319
 7HJ  N36  N  NH1   0  -0.636  -2.1353  -1.4365  -0.0376
 7HJ  N03  N  NH1   0  -0.640   0.8490  -1.3319   0.1490
 7HJ  C04  C  CH1   0  -0.214   2.0578  -0.6739  -0.2641
 7HJ  C05  C  C     0   0.571   3.1132  -0.8128   0.8280
 7HJ  O18  O  O     0  -0.491   2.7979  -0.8635   2.0079
 7HJ  C19  C  CH2   0  -0.518   1.8278   0.8288  -0.5288
 7HJ  C20  C  CR6   0   0.134   0.7307   1.0656  -1.5261
 7HJ  C21  C  CR16  0  -0.293  -0.5142   1.5297  -1.1176
 7HJ  C26  C  CR16  0  -0.265   0.9266   0.8005  -2.8796
 7HJ  C22  C  CR16  0  -0.396  -1.5449   1.7324  -2.0261
 7HJ  C25  C  CR16  0  -0.401  -0.0868   0.9942  -3.8048
 7HJ  C23  C  CR6   0   0.512  -1.3103   1.4565  -3.3571
 7HJ  F24  F  F     0  -0.318  -2.2985   1.6474  -4.2484
 7HJ  C11  C  CR16  0  -0.326   8.2238   2.4023   0.0234
 7HJ  C10  C  CR16  0  -0.246   8.5359   1.0930  -0.2050
 7HJ  C12  C  CR66  0   0.112   7.0202   2.7480   0.6833
 7HJ  C14  C  CR16  0  -0.330   4.9470   2.1003   1.7844
 7HJ  C13  C  CR66  0   0.101   6.1326   1.7223   1.1082
 7HJ  C15  C  CR16  0  -0.250   4.6540   3.4184   2.0112
 7HJ  N06  N  NH1   0  -0.617   4.3763  -0.7966   0.3829
 7HJ  C07  C  CH2   0  -0.397   5.5513  -0.7639   1.2314
 7HJ  C08  C  CR6   0   0.083   6.4740   0.3629   0.8472
 7HJ  C09  C  CR16  0  -0.322   7.6524   0.0753   0.2086
 7HJ  C16  C  CR16  0  -0.260   5.5297   4.4323   1.5763
 7HJ  C17  C  CR16  0  -0.310   6.6894   4.1009   0.9316
 7HJ  H33  H  H     0   0.275  -3.9319   0.3781  -0.0724
 7HJ  H34  H  H     0   0.264  -2.7303   1.5138   2.5023
 7HJ  H35  H  HCR6  0   0.253  -5.1355   2.1199  -0.3983
 7HJ  H36  H  HCR6  0   0.263  -6.6803   4.0124  -0.4615
 7HJ  H37  H  HCR6  0   0.263  -6.7943   5.6022   1.4325
 7HJ  H38  H  HCR6  0   0.262  -5.3288   5.2739   3.4011
 7HJ  H39  H  HCR6  0   0.260  -3.7655   3.3734   3.4701
 7HJ  H19  H  HCH1  0   0.290  -1.0413  -2.8412   0.9987
 7HJ  H21  H  HCH2  0   0.282  -2.1115  -3.4093  -1.7976
 7HJ  H20  H  HCH2  0   0.295  -1.0439  -4.4882  -0.9462
 7HJ  H23  H  HCH2  0   0.259  -4.0979  -6.2843  -2.4612
 7HJ  H22  H  HCH2  0   0.260  -2.7586  -5.1875  -2.5745
 7HJ  H26  H  HCH3  0   0.235  -1.9833  -7.5362  -2.7635
 7HJ  H24  H  HCH3  0   0.230  -1.3094  -6.8212  -1.2986
 7HJ  H25  H  HCH3  0   0.231  -2.6801  -7.9264  -1.1935
 7HJ  H28  H  HCH2  0   0.244  -4.6917  -7.0990  -0.2484
 7HJ  H27  H  HCH2  0   0.251  -4.6250  -5.9504   1.0674
 7HJ  H31  H  HCH3  0   0.230  -6.1524  -4.4047  -0.1915
 7HJ  H29  H  HCH3  0   0.225  -6.2040  -5.5517  -1.5335
 7HJ  H30  H  HCH3  0   0.232  -6.8912  -5.9919   0.0278
 7HJ  H32  H  HNH1  0   0.403  -2.6906  -1.2861  -0.8655
 7HJ  H1   H  HNH1  0   0.397   0.4792  -1.1028   1.0620
 7HJ  H2   H  HCH1  0   0.289   2.4019  -1.1521  -1.1824
 7HJ  H13  H  HCH2  0   0.263   1.5785   1.3198   0.4151
 7HJ  H14  H  HCH2  0   0.268   2.7640   1.2701  -0.8791
 7HJ  H15  H  HCR6  0   0.258  -0.6900   1.7483  -0.0715
 7HJ  H18  H  HCR6  0   0.257   1.8874   0.4378  -3.2246
 7HJ  H16  H  HCR6  0   0.266  -2.5093   2.0995  -1.6997
 7HJ  H17  H  HCR6  0   0.277   0.0725   0.7906  -4.8556
 7HJ  H7   H  HCR6  0   0.259   9.4570   0.8275  -0.7066
 7HJ  H9   H  HCR6  0   0.248   4.2626   1.3453   2.1462
 7HJ  H10  H  HCR6  0   0.260   3.7431   3.6846   2.5314
 7HJ  H3   H  HNH1  0   0.407   4.5338  -0.7990  -0.6131
 7HJ  H4   H  HCH2  0   0.272   5.2208  -0.6805   2.2660
 7HJ  H5   H  HCH2  0   0.277   6.0883  -1.7112   1.1491
 7HJ  H6   H  HCR6  0   0.258   7.9127  -0.9580   0.0127
 7HJ  H11  H  HCR6  0   0.259   5.2838   5.4700   1.7594
 7HJ  H12  H  HCR6  0   0.256   7.3734   4.8744   0.6032
 7HJ  H8   H  HCR6  0   0.256   8.8940   3.1918  -0.2948
 7HJ  O01  O  O     0  -0.479   0.4479  -2.4333  -1.7888

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
 7HJ  C10  C11  aromatic  1.365  0.020  1.365
 7HJ  C10  C09  aromatic  1.410  0.020  1.410
 7HJ  C11  C12  aromatic  1.416  0.020  1.416
 7HJ  C09  C08  aromatic  1.371  0.020  1.371
 7HJ  C12  C17  aromatic  1.415  0.020  1.415
 7HJ  C12  C13  aromatic  1.421  0.020  1.421
 7HJ  C08  C13  aromatic  1.426  0.020  1.426
 7HJ  C08  C07  single    1.506  0.020  1.506
 7HJ  C17  C16  aromatic  1.368  0.020  1.368
 7HJ  C13  C14  aromatic  1.416  0.020  1.416
 7HJ  C07  N06  single    1.450  0.020  1.450
 7HJ  N06  C05  single    1.339  0.020  1.339
 7HJ  C16  C15  aromatic  1.409  0.020  1.409
 7HJ  C14  C15  aromatic  1.369  0.020  1.369
 7HJ  C26  C25  aromatic  1.386  0.020  1.386
 7HJ  C26  C20  aromatic  1.393  0.020  1.393
 7HJ  C05  C04  single    1.525  0.020  1.525
 7HJ  C05  O18  double    1.222  0.020  1.222
 7HJ  C25  C23  aromatic  1.382  0.020  1.382
 7HJ  C04  C19  single    1.543  0.020  1.543
 7HJ  C04  N03  single    1.437  0.020  1.437
 7HJ  O01  C02  double    1.219  0.020  1.219
 7HJ  C19  C20  single    1.501  0.020  1.501
 7HJ  C20  C21  aromatic  1.390  0.020  1.390
 7HJ  C23  F24  single    1.344  0.020  1.344
 7HJ  C23  C22  aromatic  1.379  0.020  1.379
 7HJ  C34  C33  single    1.521  0.020  1.521
 7HJ  N03  C02  single    1.344  0.020  1.344
 7HJ  C02  C27  single    1.536  0.020  1.536
 7HJ  C33  N30  single    1.456  0.020  1.456
 7HJ  C21  C22  aromatic  1.389  0.020  1.389
 7HJ  C41  C42  aromatic  1.384  0.020  1.384
 7HJ  C41  C40  aromatic  1.399  0.020  1.399
 7HJ  C42  C43  aromatic  1.391  0.020  1.391
 7HJ  C28  C27  single    1.518  0.020  1.518
 7HJ  C28  C29  single    1.520  0.020  1.520
 7HJ  C27  N36  single    1.446  0.020  1.446
 7HJ  C39  C40  single    1.460  0.020  1.460
 7HJ  C39  C38  double    1.336  0.020  1.336
 7HJ  N36  C37  single    1.344  0.020  1.344
 7HJ  C40  C45  aromatic  1.397  0.020  1.397
 7HJ  C43  C44  aromatic  1.388  0.020  1.388
 7HJ  N30  C29  single    1.349  0.020  1.349
 7HJ  N30  C31  single    1.455  0.020  1.455
 7HJ  C29  O35  double    1.225  0.020  1.225
 7HJ  C37  C38  single    1.477  0.020  1.477
 7HJ  C37  O46  double    1.229  0.020  1.229
 7HJ  C45  C44  aromatic  1.387  0.020  1.387
 7HJ  C31  C32  single    1.521  0.020  1.521
 7HJ  N03  H1   single    0.860  0.020  1.020
 7HJ  C04  H2   single    0.970  0.020  1.090
 7HJ  N06  H3   single    0.860  0.020  1.020
 7HJ  C07  H4   single    0.970  0.020  1.090
 7HJ  C07  H5   single    0.970  0.020  1.090
 7HJ  C09  H6   single    0.930  0.020  1.080
 7HJ  C10  H7   single    0.930  0.020  1.080
 7HJ  C11  H8   single    0.930  0.020  1.080
 7HJ  C14  H9   single    0.930  0.020  1.080
 7HJ  C15  H10  single    0.930  0.020  1.080
 7HJ  C16  H11  single    0.930  0.020  1.080
 7HJ  C17  H12  single    0.930  0.020  1.080
 7HJ  C19  H13  single    0.970  0.020  1.090
 7HJ  C19  H14  single    0.970  0.020  1.090
 7HJ  C21  H15  single    0.930  0.020  1.080
 7HJ  C22  H16  single    0.930  0.020  1.080
 7HJ  C25  H17  single    0.930  0.020  1.080
 7HJ  C26  H18  single    0.930  0.020  1.080
 7HJ  C27  H19  single    0.970  0.020  1.090
 7HJ  C28  H20  single    0.970  0.020  1.090
 7HJ  C28  H21  single    0.970  0.020  1.090
 7HJ  C31  H22  single    0.970  0.020  1.090
 7HJ  C31  H23  single    0.970  0.020  1.090
 7HJ  C32  H24  single    0.970  0.020  1.090
 7HJ  C32  H25  single    0.970  0.020  1.090
 7HJ  C32  H26  single    0.970  0.020  1.090
 7HJ  C33  H27  single    0.970  0.020  1.090
 7HJ  C33  H28  single    0.970  0.020  1.090
 7HJ  C34  H29  single    0.970  0.020  1.090
 7HJ  C34  H30  single    0.970  0.020  1.090
 7HJ  C34  H31  single    0.970  0.020  1.090
 7HJ  N36  H32  single    0.860  0.020  1.020
 7HJ  C38  H33  single    0.930  0.020  1.080
 7HJ  C39  H34  single    0.930  0.020  1.080
 7HJ  C41  H35  single    0.930  0.020  1.080
 7HJ  C42  H36  single    0.930  0.020  1.080
 7HJ  C43  H37  single    0.930  0.020  1.080
 7HJ  C44  H38  single    0.930  0.020  1.080
 7HJ  C45  H39  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
 7HJ  N36  C37  C38  114.34  3.000
 7HJ  C38  C37  O46  123.05  3.000
 7HJ  N36  C37  O46  122.60  3.000
 7HJ  H33  C38  C39  121.37  3.000
 7HJ  H33  C38  C37  117.67  3.000
 7HJ  C39  C38  C37  120.96  3.000
 7HJ  H34  C39  C40  115.42  3.000
 7HJ  H34  C39  C38  118.02  3.000
 7HJ  C40  C39  C38  126.56  3.000
 7HJ  C45  C40  C41  118.47  3.000
 7HJ  C45  C40  C39  118.59  3.000
 7HJ  C41  C40  C39  122.94  3.000
 7HJ  H35  C41  C42  118.93  3.000
 7HJ  H35  C41  C40  120.43  3.000
 7HJ  C42  C41  C40  120.63  3.000
 7HJ  H36  C42  C43  120.02  3.000
 7HJ  H36  C42  C41  119.70  3.000
 7HJ  C43  C42  C41  120.28  3.000
 7HJ  H37  C43  C44  120.19  3.000
 7HJ  H37  C43  C42  120.09  3.000
 7HJ  C44  C43  C42  119.72  3.000
 7HJ  H38  C44  C45  119.82  3.000
 7HJ  H38  C44  C43  120.21  3.000
 7HJ  C45  C44  C43  119.97  3.000
 7HJ  H39  C45  C44  119.69  3.000
 7HJ  H39  C45  C40  119.38  3.000
 7HJ  C44  C45  C40  120.93  3.000
 7HJ  N03  C02  C27  113.46  3.000
 7HJ  C27  C02  O01  122.46  3.000
 7HJ  N03  C02  O01  124.07  3.000
 7HJ  H19  C27  N36  107.75  3.000
 7HJ  H19  C27  C28  109.59  3.000
 7HJ  N36  C27  C28  110.51  3.000
 7HJ  H19  C27  C02  108.64  3.000
 7HJ  N36  C27  C02  109.05  3.000
 7HJ  C28  C27  C02  111.21  3.000
 7HJ  H20  C28  H21  105.56  3.000
 7HJ  H21  C28  C29  110.58  3.000
 7HJ  H20  C28  C29  109.29  3.000
 7HJ  H21  C28  C27  109.71  3.000
 7HJ  H20  C28  C27  109.24  3.000
 7HJ  C29  C28  C27  112.23  3.000
 7HJ  O35  C29  N30  122.10  3.000
 7HJ  O35  C29  C28  121.14  3.000
 7HJ  N30  C29  C28  116.75  3.000
 7HJ  C33  N30  C31  115.98  3.000
 7HJ  C31  N30  C29  124.38  3.000
 7HJ  C33  N30  C29  119.62  3.000
 7HJ  H22  C31  H23  105.43  3.000
 7HJ  H23  C31  C32  109.75  3.000
 7HJ  H22  C31  C32  110.37  3.000
 7HJ  H23  C31  N30  107.62  3.000
 7HJ  H22  C31  N30  110.38  3.000
 7HJ  C32  C31  N30  112.97  3.000
 7HJ  H25  C32  H24  107.97  3.000
 7HJ  H25  C32  H26  107.77  3.000
 7HJ  H24  C32  H26  107.99  3.000
 7HJ  H26  C32  C31  110.18  3.000
 7HJ  H25  C32  C31  111.27  3.000
 7HJ  H24  C32  C31  111.51  3.000
 7HJ  H27  C33  H28  106.62  3.000
 7HJ  H28  C33  C34  109.91  3.000
 7HJ  H27  C33  C34  110.39  3.000
 7HJ  H28  C33  N30  107.82  3.000
 7HJ  H27  C33  N30  109.43  3.000
 7HJ  C34  C33  N30  112.46  3.000
 7HJ  H30  C34  H29  107.73  3.000
 7HJ  H30  C34  H31  108.06  3.000
 7HJ  H29  C34  H31  108.16  3.000
 7HJ  H31  C34  C33  111.16  3.000
 7HJ  H30  C34  C33  110.32  3.000
 7HJ  H29  C34  C33  111.27  3.000
 7HJ  H32  N36  C27  117.60  3.000
 7HJ  H32  N36  C37  118.85  3.000
 7HJ  C27  N36  C37  123.52  3.000
 7HJ  H1   N03  C04  117.61  3.000
 7HJ  H1   N03  C02  118.40  3.000
 7HJ  C04  N03  C02  123.56  3.000
 7HJ  H2   C04  C19  109.24  3.000
 7HJ  H2   C04  C05  110.16  3.000
 7HJ  C19  C04  C05  108.34  3.000
 7HJ  H2   C04  N03  107.85  3.000
 7HJ  C19  C04  N03  111.71  3.000
 7HJ  C05  C04  N03  109.54  3.000
 7HJ  N06  C05  O18  124.37  3.000
 7HJ  O18  C05  C04  121.10  3.000
 7HJ  N06  C05  C04  114.43  3.000
 7HJ  H14  C19  H13  106.91  3.000
 7HJ  H14  C19  C20  110.45  3.000
 7HJ  H13  C19  C20  109.64  3.000
 7HJ  H14  C19  C04  108.70  3.000
 7HJ  H13  C19  C04  108.87  3.000
 7HJ  C20  C19  C04  112.11  3.000
 7HJ  C26  C20  C21  118.36  3.000
 7HJ  C21  C20  C19  120.79  3.000
 7HJ  C26  C20  C19  120.83  3.000
 7HJ  H15  C21  C22  118.81  3.000
 7HJ  H15  C21  C20  119.78  3.000
 7HJ  C22  C21  C20  121.41  3.000
 7HJ  H18  C26  C25  118.86  3.000
 7HJ  H18  C26  C20  119.86  3.000
 7HJ  C25  C26  C20  121.28  3.000
 7HJ  H16  C22  C23  120.69  3.000
 7HJ  H16  C22  C21  120.90  3.000
 7HJ  C23  C22  C21  118.41  3.000
 7HJ  H17  C25  C23  120.51  3.000
 7HJ  H17  C25  C26  120.96  3.000
 7HJ  C23  C25  C26  118.53  3.000
 7HJ  F24  C23  C25  118.90  3.000
 7HJ  F24  C23  C22  119.10  3.000
 7HJ  C25  C23  C22  122.00  3.000
 7HJ  H8   C11  C12  119.01  3.000
 7HJ  H8   C11  C10  120.56  3.000
 7HJ  C12  C11  C10  120.44  3.000
 7HJ  H7   C10  C09  119.50  3.000
 7HJ  H7   C10  C11  120.50  3.000
 7HJ  C09  C10  C11  120.00  3.000
 7HJ  C17  C12  C13  119.45  3.000
 7HJ  C13  C12  C11  119.61  3.000
 7HJ  C17  C12  C11  120.94  3.000
 7HJ  H9   C14  C15  118.76  3.000
 7HJ  H9   C14  C13  120.22  3.000
 7HJ  C15  C14  C13  121.01  3.000
 7HJ  C08  C13  C14  122.85  3.000
 7HJ  C14  C13  C12  118.22  3.000
 7HJ  C08  C13  C12  118.93  3.000
 7HJ  H10  C15  C16  119.64  3.000
 7HJ  H10  C15  C14  119.78  3.000
 7HJ  C16  C15  C14  120.58  3.000
 7HJ  H3   N06  C07  116.84  3.000
 7HJ  H3   N06  C05  118.40  3.000
 7HJ  C07  N06  C05  124.76  3.000
 7HJ  H5   C07  H4   106.69  3.000
 7HJ  H5   C07  C08  109.18  3.000
 7HJ  H4   C07  C08  111.77  3.000
 7HJ  H5   C07  N06  109.57  3.000
 7HJ  H4   C07  N06  108.16  3.000
 7HJ  C08  C07  N06  111.35  3.000
 7HJ  C09  C08  C07  119.24  3.000
 7HJ  C07  C08  C13  121.33  3.000
 7HJ  C09  C08  C13  119.42  3.000
 7HJ  H6   C09  C08  119.40  3.000
 7HJ  H6   C09  C10  119.00  3.000
 7HJ  C08  C09  C10  121.60  3.000
 7HJ  H11  C16  C17  120.33  3.000
 7HJ  H11  C16  C15  119.79  3.000
 7HJ  C17  C16  C15  119.89  3.000
 7HJ  H12  C17  C16  120.34  3.000
 7HJ  H12  C17  C12  118.81  3.000
 7HJ  C16  C17  C12  120.85  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
 7HJ  CONST_01  C43  C42  C41  C40     0.00   0.0  0
 7HJ  CONST_02  C43  C44  C45  C40     0.00   0.0  0
 7HJ  CONST_03  C44  C43  C42  C41     0.00   0.0  0
 7HJ  CONST_04  C44  C45  C40  C41     0.00   0.0  0
 7HJ  CONST_05  C45  C40  C41  C42     0.00   0.0  0
 7HJ  CONST_06  C45  C44  C43  C42     0.00   0.0  0
 7HJ  CONST_07  C23  C25  C26  C20     0.00   0.0  0
 7HJ  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 7HJ  CONST_09  C25  C26  C20  C21     0.00   0.0  0
 7HJ  CONST_10  C25  C23  C22  C21     0.00   0.0  0
 7HJ  CONST_11  C22  C23  C25  C26     0.00   0.0  0
 7HJ  CONST_12  C22  C21  C20  C26     0.00   0.0  0
 7HJ  CONST_13  C08  C09  C10  C11     0.00   0.0  0
 7HJ  CONST_14  C16  C17  C12  C11   180.00   0.0  0
 7HJ  CONST_15  C08  C13  C12  C11     0.00   0.0  0
 7HJ  CONST_16  C14  C13  C12  C11   180.00   0.0  0
 7HJ  CONST_17  C17  C12  C11  C10   180.00   0.0  0
 7HJ  CONST_18  C13  C12  C11  C10     0.00   0.0  0
 7HJ  CONST_19  C13  C08  C09  C10     0.00   0.0  0
 7HJ  CONST_20  C09  C10  C11  C12     0.00   0.0  0
 7HJ  CONST_21  C15  C16  C17  C12     0.00   0.0  0
 7HJ  CONST_22  C09  C08  C13  C12     0.00   0.0  0
 7HJ  CONST_23  C15  C14  C13  C12     0.00   0.0  0
 7HJ  CONST_24  C17  C12  C13  C14     0.00   0.0  0
 7HJ  CONST_25  C09  C08  C13  C14   180.00   0.0  0
 7HJ  CONST_26  C17  C16  C15  C14     0.00   0.0  0
 7HJ  CONST_27  C16  C17  C12  C13     0.00   0.0  0
 7HJ  CONST_28  C16  C15  C14  C13     0.00   0.0  0
 7HJ  CONST_29  C08  C13  C14  C15   180.00   0.0  0
 7HJ  CONST_30  C17  C12  C13  C08   180.00   0.0  0
 7HJ  CONST_31  C42  C41  C40  C39   180.00   0.0  0
 7HJ  CONST_32  C44  C45  C40  C39   180.00   0.0  0
 7HJ  CONST_33  C25  C26  C20  C19   180.00   0.0  0
 7HJ  CONST_34  C22  C21  C20  C19   180.00   0.0  0
 7HJ  CONST_35  F24  C23  C22  C21   180.00   0.0  0
 7HJ  CONST_36  F24  C23  C25  C26   180.00   0.0  0
 7HJ  CONST_37  C07  C08  C09  C10   180.00   0.0  0
 7HJ  CONST_38  C07  C08  C13  C12   180.00   0.0  0
 7HJ  CONST_39  C07  C08  C13  C14     0.00   0.0  0
 7HJ  CONST_40  H36  C42  C41  C40   180.00   0.0  0
 7HJ  CONST_41  H38  C44  C45  C40   180.00   0.0  0
 7HJ  CONST_42  H37  C43  C42  C41   180.00   0.0  0
 7HJ  CONST_43  H39  C45  C40  C41   180.00   0.0  0
 7HJ  CONST_44  H35  C41  C42  C43   180.00   0.0  0
 7HJ  CONST_45  H17  C25  C26  C20   180.00   0.0  0
 7HJ  CONST_46  H16  C22  C21  C20   180.00   0.0  0
 7HJ  CONST_47  H18  C26  C20  C21   180.00   0.0  0
 7HJ  CONST_48  H15  C21  C20  C26   180.00   0.0  0
 7HJ  CONST_49  H6   C09  C10  C11   180.00   0.0  0
 7HJ  CONST_50  H12  C17  C12  C11     0.00   0.0  0
 7HJ  CONST_51  H7   C10  C11  C12   180.00   0.0  0
 7HJ  CONST_52  H11  C16  C17  C12   180.00   0.0  0
 7HJ  CONST_53  H9   C14  C13  C12   180.00   0.0  0
 7HJ  CONST_54  H8   C11  C12  C13   180.00   0.0  0
 7HJ  CONST_55  H10  C15  C14  C13   180.00   0.0  0
 7HJ  CONST_56  C27  N36  C37  O46     0.00   0.0  0
 7HJ  CONST_57  C27  N36  C37  C38   180.00   0.0  0
 7HJ  CONST_58  C04  N03  C02  O01     0.00   0.0  0
 7HJ  CONST_59  C04  N03  C02  C27   180.00   0.0  0
 7HJ  CONST_60  C33  N30  C29  C28   180.00   0.0  0
 7HJ  CONST_61  C31  N30  C29  C28     0.00   0.0  0
 7HJ  CONST_62  O35  C29  N30  C31   180.00   0.0  0
 7HJ  CONST_63  O35  C29  N30  C33     0.00   0.0  0
 7HJ  CONST_64  C07  N06  C05  C04   180.00   0.0  0
 7HJ  CONST_65  C07  N06  C05  O18     0.00   0.0  0
 7HJ  CONST_66  H32  N36  C37  O46   180.00   0.0  0
 7HJ  CONST_67  H1   N03  C02  O01   180.00   0.0  0
 7HJ  CONST_68  H3   N06  C05  C04     0.00   0.0  0
 7HJ  Var_01    C41  C40  C39  C38    -6.66  30.0  2
 7HJ  Var_02    C26  C20  C19  C04   -73.00  30.0  2
 7HJ  Var_03    N06  C07  C08  C13    71.32  30.0  2
 7HJ  Var_04    C40  C39  C38  C37   178.26   0.0  2
 7HJ  Var_05    C08  C07  N06  C05  -127.32  30.0  1
 7HJ  Var_06    C39  C38  C37  O46     7.79  30.0  2
 7HJ  Var_07    N30  C29  C28  C27   178.87  30.0  3
 7HJ  Var_08    C34  C33  N30  C29    93.62  30.0  3
 7HJ  Var_09    C32  C31  N30  C29    92.93  30.0  3
 7HJ  Var_10    H29  C34  C33  N30    58.46  30.0  3
 7HJ  Var_11    H24  C32  C31  N30   -61.87  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
 7HJ  chir_01  C27  C02  C28  N36  positiv
 7HJ  chir_02  C04  N03  C19  C05  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
 7HJ  plan-1  C39  0.020
 7HJ  plan-1  C40  0.020
 7HJ  plan-1  C41  0.020
 7HJ  plan-1  C42  0.020
 7HJ  plan-1  C43  0.020
 7HJ  plan-1  C44  0.020
 7HJ  plan-1  C45  0.020
 7HJ  plan-1  H35  0.020
 7HJ  plan-1  H36  0.020
 7HJ  plan-1  H37  0.020
 7HJ  plan-1  H38  0.020
 7HJ  plan-1  H39  0.020
 7HJ  plan-2  C37  0.020
 7HJ  plan-2  C38  0.020
 7HJ  plan-2  C39  0.020
 7HJ  plan-2  C40  0.020
 7HJ  plan-2  H33  0.020
 7HJ  plan-2  H34  0.020
 7HJ  plan-3  C19  0.020
 7HJ  plan-3  C20  0.020
 7HJ  plan-3  C21  0.020
 7HJ  plan-3  C26  0.020
 7HJ  plan-3  C22  0.020
 7HJ  plan-3  C25  0.020
 7HJ  plan-3  C23  0.020
 7HJ  plan-3  F24  0.020
 7HJ  plan-3  H15  0.020
 7HJ  plan-3  H18  0.020
 7HJ  plan-3  H16  0.020
 7HJ  plan-3  H17  0.020
 7HJ  plan-4  C11  0.020
 7HJ  plan-4  C10  0.020
 7HJ  plan-4  C12  0.020
 7HJ  plan-4  C14  0.020
 7HJ  plan-4  C13  0.020
 7HJ  plan-4  C15  0.020
 7HJ  plan-4  C07  0.020
 7HJ  plan-4  C08  0.020
 7HJ  plan-4  C09  0.020
 7HJ  plan-4  C16  0.020
 7HJ  plan-4  C17  0.020
 7HJ  plan-4  H7   0.020
 7HJ  plan-4  H9   0.020
 7HJ  plan-4  H10  0.020
 7HJ  plan-4  H6   0.020
 7HJ  plan-4  H11  0.020
 7HJ  plan-4  H12  0.020
 7HJ  plan-4  H8   0.020
 7HJ  plan-5  C37  0.020
 7HJ  plan-5  O46  0.020
 7HJ  plan-5  C38  0.020
 7HJ  plan-5  C27  0.020
 7HJ  plan-5  N36  0.020
 7HJ  plan-5  H32  0.020
 7HJ  plan-6  C02  0.020
 7HJ  plan-6  C27  0.020
 7HJ  plan-6  N03  0.020
 7HJ  plan-6  C04  0.020
 7HJ  plan-6  H1   0.020
 7HJ  plan-6  O01  0.020
 7HJ  plan-7  C28  0.020
 7HJ  plan-7  C29  0.020
 7HJ  plan-7  N30  0.020
 7HJ  plan-7  C31  0.020
 7HJ  plan-7  C33  0.020
 7HJ  plan-7  O35  0.020
 7HJ  plan-8  C04  0.020
 7HJ  plan-8  C05  0.020
 7HJ  plan-8  O18  0.020
 7HJ  plan-8  N06  0.020
 7HJ  plan-8  C07  0.020
 7HJ  plan-8  H3   0.020

