# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:25:57 2020
#   Inital geometry file: a 188 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-(1H-pyrrol-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)n1cccc1)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
 7J1  7J1  '(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)'  ligand  75  41  .  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_7J1
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
 7J1  C32  C  C     0   0.575   -3.4172   1.0600   0.2264
 7J1  O41  O  O     0  -0.496   -2.6589   1.6856   0.9530
 7J1  C33  C  CH2   0  -0.575   -4.7296   1.6236  -0.2680
 7J1  C34  C  CH2   0  -0.507   -5.4473   2.4496   0.7994
 7J1  C35  C  CR6   0   0.128   -6.7445   3.0035   0.2790
 7J1  C36  C  CR16  0  -0.312   -7.9435   2.3230   0.4763
 7J1  C37  C  CR16  0  -0.240   -9.1367   2.8188  -0.0338
 7J1  C38  C  CR16  0  -0.273   -9.1470   4.0063  -0.7534
 7J1  C39  C  CR16  0  -0.240   -7.9569   4.6934  -0.9580
 7J1  C40  C  CR16  0  -0.306   -6.7675   4.1940  -0.4449
 7J1  N31  N  NH1   0  -0.637   -3.1318  -0.1866  -0.1908
 7J1  C22  C  CH1   0  -0.190   -1.8804  -0.8117   0.1279
 7J1  C23  C  CH2   0  -0.651   -1.8935  -2.2710  -0.3146
 7J1  C24  C  C     0   0.617   -2.8459  -3.1160   0.4967
 7J1  O30  O  O     0  -0.408   -3.3941  -2.7276   1.4970
 7J1  N25  N  NR5   0  -0.522   -3.0527  -4.4117   0.0339
 7J1  C29  C  CR15  0  -0.029   -3.9006  -5.3216   0.6397
 7J1  C28  C  CR15  0  -0.355   -3.8438  -6.4811  -0.0644
 7J1  C26  C  CR15  0  -0.035   -2.4576  -5.0171  -1.0601
 7J1  C27  C  CR15  0  -0.341   -2.9248  -6.2889  -1.1432
 7J1  C02  C  C     0   0.561   -0.7174  -0.1065  -0.5809
 7J1  O01  O  O     0  -0.479   -0.8670   0.4839  -1.6357
 7J1  N03  N  NH1   0  -0.629    0.4618  -0.2592   0.0373
 7J1  C04  C  CH1   0  -0.260    1.7125   0.1746  -0.5247
 7J1  C05  C  C     0   0.573    2.7981  -0.8308  -0.1408
 7J1  O18  O  O     0  -0.488    2.6428  -1.6283   0.7707
 7J1  C19  C  CH2   0  -0.124    2.1102   1.5695  -0.0538
 7J1  C21  C  CH3   0  -0.394    2.7259   2.7666   1.8521
 7J1  C11  C  CR16  0  -0.325    8.6743   0.8493  -1.2039
 7J1  C10  C  CR16  0  -0.247    8.3418  -0.1463  -2.0767
 7J1  C12  C  CR66  0   0.111    7.8589   1.1196  -0.0787
 7J1  C14  C  CR16  0  -0.323    5.8964   0.6348   1.2803
 7J1  C13  C  CR66  0   0.099    6.6856   0.3480   0.1399
 7J1  C15  C  CR16  0  -0.247    6.2543   1.6296   2.1506
 7J1  N06  N  NH1   0  -0.625    3.9215  -0.7269  -0.8609
 7J1  C07  C  CH2   0  -0.384    5.1146  -1.5146  -0.6198
 7J1  C08  C  CR6   0   0.073    6.3559  -0.6820  -0.7897
 7J1  C09  C  CR16  0  -0.322    7.1755  -0.9097  -1.8641
 7J1  C16  C  CR16  0  -0.261    7.4155   2.3954   1.9283
 7J1  C17  C  CR16  0  -0.310    8.1999   2.1422   0.8368
 7J1  H26  H  HCH2  0   0.279   -4.5129   2.2529  -1.1370
 7J1  H27  H  HCH2  0   0.263   -5.3803   0.8220  -0.6249
 7J1  H28  H  HCH2  0   0.253   -5.6378   1.8244   1.6745
 7J1  H29  H  HCH2  0   0.253   -4.7999   3.2650   1.1254
 7J1  H30  H  HCR6  0   0.246   -7.9461   1.3975   1.0410
 7J1  H31  H  HCR6  0   0.253  -10.0596   2.2783   0.1341
 7J1  H32  H  HCR6  0   0.254  -10.0764   4.3960  -1.1480
 7J1  H33  H  HCR6  0   0.253   -7.9553   5.6221  -1.5147
 7J1  H34  H  HCR6  0   0.247   -5.8433   4.7381  -0.6041
 7J1  H25  H  HNH1  0   0.406   -3.7455  -0.6332  -0.8535
 7J1  H22  H  HCH1  0   0.290   -1.7168  -0.7659   1.2080
 7J1  H23  H  HCH2  0   0.306   -2.1330  -2.3367  -1.3792
 7J1  H24  H  HCH2  0   0.326   -0.8917  -2.6952  -0.2021
 7J1  H15  H  HCR5  0   0.292   -4.4683  -5.0591   1.5155
 7J1  H1   H  HCR5  0   0.258   -4.3981  -7.3791   0.1572
 7J1  H12  H  HCR5  0   0.295   -1.7473  -4.5004  -1.6822
 7J1  H14  H  HCR5  0   0.259   -2.6446  -7.0136  -1.8909
 7J1  H16  H  HNH1  0   0.403    0.5000  -0.7396   0.9238
 7J1  H17  H  HCH1  0   0.302    1.6162   0.2076  -1.6127
 7J1  H3   H  HCH2  0   0.230    1.3026   2.2730  -0.2982
 7J1  H4   H  HCH2  0   0.212    3.0009   1.9027  -0.6054
 7J1  H5   H  HCH3  0   0.207    3.6497   3.1412   1.3974
 7J1  H6   H  HCH3  0   0.211    1.9434   3.5207   1.7090
 7J1  H7   H  HCH3  0   0.234    2.8939   2.6409   2.9208
 7J1  H10  H  HCR6  0   0.259    8.9669  -0.3540  -2.9351
 7J1  H11  H  HCR6  0   0.250    5.0015   0.0634   1.4842
 7J1  H2   H  HCR6  0   0.258    5.6400   1.8295   3.0188
 7J1  H18  H  HNH1  0   0.406    3.9452  -0.0924  -1.6440
 7J1  H19  H  HCH2  0   0.269    5.0506  -1.9313   0.3853
 7J1  H20  H  HCH2  0   0.274    5.1501  -2.3615  -1.3097
 7J1  H21  H  HCR6  0   0.258    6.9246  -1.6927  -2.5699
 7J1  H13  H  HCR6  0   0.259    7.6851   3.1783   2.6251
 7J1  H8   H  HCR6  0   0.256    9.0982   2.7219   0.6613
 7J1  H9   H  HCR6  0   0.257    9.5677   1.4426  -1.3576
 7J1  O20  O  O2    0  -0.480    2.3512   1.5189   1.3232

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
 7J1  C26  C27  aromatic  1.357  0.020  1.357
 7J1  C26  N25  aromatic  1.385  0.020  1.385
 7J1  O30  C24  double    1.205  0.020  1.205
 7J1  C27  C28  aromatic  1.430  0.020  1.430
 7J1  C24  N25  single    1.391  0.020  1.391
 7J1  C24  C23  single    1.510  0.020  1.510
 7J1  N25  C29  aromatic  1.384  0.020  1.384
 7J1  C28  C29  aromatic  1.358  0.020  1.358
 7J1  O18  C05  double    1.221  0.020  1.221
 7J1  C23  C22  single    1.525  0.020  1.525
 7J1  C22  N31  single    1.435  0.020  1.435
 7J1  C22  C02  single    1.534  0.020  1.534
 7J1  C15  C14  aromatic  1.369  0.020  1.369
 7J1  C15  C16  aromatic  1.409  0.020  1.409
 7J1  N03  C02  single    1.340  0.020  1.340
 7J1  N03  C04  single    1.438  0.020  1.438
 7J1  C14  C13  aromatic  1.416  0.020  1.416
 7J1  C05  C04  single    1.529  0.020  1.529
 7J1  C05  N06  single    1.338  0.020  1.338
 7J1  C16  C17  aromatic  1.368  0.020  1.368
 7J1  N31  C32  single    1.345  0.020  1.345
 7J1  C19  C04  single    1.525  0.020  1.525
 7J1  C19  O20  single    1.399  0.020  1.399
 7J1  O41  C32  double    1.222  0.020  1.222
 7J1  C02  O01  double    1.218  0.020  1.218
 7J1  C32  C33  single    1.511  0.020  1.511
 7J1  C07  N06  single    1.450  0.020  1.450
 7J1  C07  C08  single    1.504  0.020  1.504
 7J1  C13  C08  aromatic  1.426  0.020  1.426
 7J1  C13  C12  aromatic  1.421  0.020  1.421
 7J1  C17  C12  aromatic  1.414  0.020  1.414
 7J1  O20  C21  single    1.406  0.020  1.406
 7J1  C08  C09  aromatic  1.370  0.020  1.370
 7J1  C33  C34  single    1.529  0.020  1.529
 7J1  C12  C11  aromatic  1.416  0.020  1.416
 7J1  C40  C39  aromatic  1.388  0.020  1.388
 7J1  C40  C35  aromatic  1.394  0.020  1.394
 7J1  C09  C10  aromatic  1.410  0.020  1.410
 7J1  C34  C35  single    1.503  0.020  1.503
 7J1  C11  C10  aromatic  1.365  0.020  1.365
 7J1  C39  C38  aromatic  1.389  0.020  1.389
 7J1  C35  C36  aromatic  1.393  0.020  1.393
 7J1  C38  C37  aromatic  1.389  0.020  1.389
 7J1  C36  C37  aromatic  1.389  0.020  1.389
 7J1  C28  H1   single    0.930  0.020  1.080
 7J1  C15  H2   single    0.930  0.020  1.080
 7J1  C19  H3   single    0.970  0.020  1.090
 7J1  C19  H4   single    0.970  0.020  1.090
 7J1  C21  H5   single    0.970  0.020  1.090
 7J1  C21  H6   single    0.970  0.020  1.090
 7J1  C21  H7   single    0.970  0.020  1.090
 7J1  C17  H8   single    0.930  0.020  1.080
 7J1  C11  H9   single    0.930  0.020  1.080
 7J1  C10  H10  single    0.930  0.020  1.080
 7J1  C14  H11  single    0.930  0.020  1.080
 7J1  C26  H12  single    0.930  0.020  1.080
 7J1  C16  H13  single    0.930  0.020  1.080
 7J1  C27  H14  single    0.930  0.020  1.080
 7J1  C29  H15  single    0.930  0.020  1.080
 7J1  N03  H16  single    0.860  0.020  1.020
 7J1  C04  H17  single    0.970  0.020  1.090
 7J1  N06  H18  single    0.860  0.020  1.020
 7J1  C07  H19  single    0.970  0.020  1.090
 7J1  C07  H20  single    0.970  0.020  1.090
 7J1  C09  H21  single    0.930  0.020  1.080
 7J1  C22  H22  single    0.970  0.020  1.090
 7J1  C23  H23  single    0.970  0.020  1.090
 7J1  C23  H24  single    0.970  0.020  1.090
 7J1  N31  H25  single    0.860  0.020  1.020
 7J1  C33  H26  single    0.970  0.020  1.090
 7J1  C33  H27  single    0.970  0.020  1.090
 7J1  C34  H28  single    0.970  0.020  1.090
 7J1  C34  H29  single    0.970  0.020  1.090
 7J1  C36  H30  single    0.930  0.020  1.080
 7J1  C37  H31  single    0.930  0.020  1.080
 7J1  C38  H32  single    0.930  0.020  1.080
 7J1  C39  H33  single    0.930  0.020  1.080
 7J1  C40  H34  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
 7J1  N31  C32  C33  115.36  3.000
 7J1  C33  C32  O41  122.84  3.000
 7J1  N31  C32  O41  121.80  3.000
 7J1  H27  C33  H26  106.28  3.000
 7J1  H27  C33  C34  110.18  3.000
 7J1  H26  C33  C34  109.67  3.000
 7J1  H27  C33  C32  110.52  3.000
 7J1  H26  C33  C32  107.59  3.000
 7J1  C34  C33  C32  112.38  3.000
 7J1  H29  C34  H28  106.97  3.000
 7J1  H29  C34  C35  109.88  3.000
 7J1  H28  C34  C35  109.74  3.000
 7J1  H29  C34  C33  109.51  3.000
 7J1  H28  C34  C33  109.39  3.000
 7J1  C35  C34  C33  111.26  3.000
 7J1  C40  C35  C36  118.47  3.000
 7J1  C36  C35  C34  120.92  3.000
 7J1  C40  C35  C34  120.59  3.000
 7J1  H30  C36  C37  119.59  3.000
 7J1  H30  C36  C35  119.54  3.000
 7J1  C37  C36  C35  120.87  3.000
 7J1  H31  C37  C38  120.06  3.000
 7J1  H31  C37  C36  119.81  3.000
 7J1  C38  C37  C36  120.13  3.000
 7J1  H32  C38  C39  120.25  3.000
 7J1  H32  C38  C37  120.22  3.000
 7J1  C39  C38  C37  119.53  3.000
 7J1  H33  C39  C40  119.82  3.000
 7J1  H33  C39  C38  120.08  3.000
 7J1  C40  C39  C38  120.10  3.000
 7J1  H34  C40  C39  119.70  3.000
 7J1  H34  C40  C35  119.40  3.000
 7J1  C39  C40  C35  120.90  3.000
 7J1  H25  N31  C22  118.96  3.000
 7J1  H25  N31  C32  119.05  3.000
 7J1  C22  N31  C32  121.33  3.000
 7J1  H22  C22  C02  108.89  3.000
 7J1  H22  C22  C23  109.15  3.000
 7J1  C02  C22  C23  108.20  3.000
 7J1  H22  C22  N31  109.38  3.000
 7J1  C02  C22  N31  111.00  3.000
 7J1  C23  C22  N31  110.18  3.000
 7J1  H24  C23  H23  106.11  3.000
 7J1  H24  C23  C24  107.78  3.000
 7J1  H23  C23  C24  110.58  3.000
 7J1  H24  C23  C22  109.48  3.000
 7J1  H23  C23  C22  110.00  3.000
 7J1  C24  C23  C22  112.65  3.000
 7J1  N25  C24  O30  120.58  3.000
 7J1  N25  C24  C23  115.87  3.000
 7J1  O30  C24  C23  123.55  3.000
 7J1  C26  N25  C29  108.77  3.000
 7J1  C29  N25  C24  123.92  3.000
 7J1  C26  N25  C24  127.31  3.000
 7J1  H15  C29  C28  130.72  3.000
 7J1  H15  C29  N25  121.28  3.000
 7J1  C28  C29  N25  108.00  3.000
 7J1  H1   C28  C27  126.67  3.000
 7J1  H1   C28  C29  125.67  3.000
 7J1  C27  C28  C29  107.66  3.000
 7J1  H12  C26  C27  129.90  3.000
 7J1  H12  C26  N25  122.03  3.000
 7J1  C27  C26  N25  108.07  3.000
 7J1  H14  C27  C26  125.64  3.000
 7J1  H14  C27  C28  126.85  3.000
 7J1  C26  C27  C28  107.51  3.000
 7J1  N03  C02  O01  124.25  3.000
 7J1  O01  C02  C22  122.00  3.000
 7J1  N03  C02  C22  113.68  3.000
 7J1  H16  N03  C04  117.00  3.000
 7J1  H16  N03  C02  119.53  3.000
 7J1  C04  N03  C02  123.41  3.000
 7J1  H17  C04  C19  107.63  3.000
 7J1  H17  C04  C05  109.42  3.000
 7J1  C19  C04  C05  109.80  3.000
 7J1  H17  C04  N03  108.76  3.000
 7J1  C19  C04  N03  112.46  3.000
 7J1  C05  C04  N03  108.73  3.000
 7J1  N06  C05  O18  123.99  3.000
 7J1  N06  C05  C04  114.20  3.000
 7J1  O18  C05  C04  121.79  3.000
 7J1  H4   C19  H3   106.86  3.000
 7J1  H4   C19  C04  109.49  3.000
 7J1  H3   C19  C04  108.98  3.000
 7J1  H4   C19  O20  111.43  3.000
 7J1  H3   C19  O20  111.64  3.000
 7J1  C04  C19  O20  108.41  3.000
 7J1  H7   C21  H6   108.52  3.000
 7J1  H7   C21  H5   108.45  3.000
 7J1  H6   C21  H5   108.21  3.000
 7J1  H7   C21  O20  107.93  3.000
 7J1  H6   C21  O20  111.79  3.000
 7J1  H5   C21  O20  111.84  3.000
 7J1  H9   C11  C12  118.89  3.000
 7J1  H9   C11  C10  120.63  3.000
 7J1  C12  C11  C10  120.48  3.000
 7J1  H10  C10  C09  119.57  3.000
 7J1  H10  C10  C11  120.43  3.000
 7J1  C09  C10  C11  120.00  3.000
 7J1  C17  C12  C13  119.47  3.000
 7J1  C17  C12  C11  120.91  3.000
 7J1  C13  C12  C11  119.61  3.000
 7J1  H11  C14  C15  118.71  3.000
 7J1  H11  C14  C13  120.41  3.000
 7J1  C15  C14  C13  120.88  3.000
 7J1  C08  C13  C14  122.84  3.000
 7J1  C08  C13  C12  118.86  3.000
 7J1  C14  C13  C12  118.29  3.000
 7J1  H2   C15  C16  119.62  3.000
 7J1  H2   C15  C14  119.72  3.000
 7J1  C16  C15  C14  120.67  3.000
 7J1  H18  N06  C07  116.85  3.000
 7J1  H18  N06  C05  119.11  3.000
 7J1  C07  N06  C05  123.99  3.000
 7J1  H20  C07  H19  106.72  3.000
 7J1  H20  C07  C08  109.32  3.000
 7J1  H19  C07  C08  111.36  3.000
 7J1  H20  C07  N06  110.04  3.000
 7J1  H19  C07  N06  108.23  3.000
 7J1  C08  C07  N06  111.08  3.000
 7J1  C09  C08  C07  119.35  3.000
 7J1  C09  C08  C13  119.52  3.000
 7J1  C07  C08  C13  121.13  3.000
 7J1  H21  C09  C08  119.49  3.000
 7J1  H21  C09  C10  118.99  3.000
 7J1  C08  C09  C10  121.53  3.000
 7J1  H13  C16  C17  120.32  3.000
 7J1  H13  C16  C15  119.81  3.000
 7J1  C17  C16  C15  119.87  3.000
 7J1  H8   C17  C16  120.38  3.000
 7J1  H8   C17  C12  118.81  3.000
 7J1  C16  C17  C12  120.81  3.000
 7J1  C21  O20  C19  112.59  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
 7J1  CONST_01  C38  C39  C40  C35     0.00   0.0  0
 7J1  CONST_02  C38  C37  C36  C35     0.00   0.0  0
 7J1  CONST_03  C39  C40  C35  C36     0.00   0.0  0
 7J1  CONST_04  C39  C38  C37  C36     0.00   0.0  0
 7J1  CONST_05  C40  C39  C38  C37     0.00   0.0  0
 7J1  CONST_06  C40  C35  C36  C37     0.00   0.0  0
 7J1  CONST_07  C28  C27  C26  N25     0.00   0.0  0
 7J1  CONST_08  C27  C28  C29  N25     0.00   0.0  0
 7J1  CONST_09  C27  C26  N25  C29     0.00   0.0  0
 7J1  CONST_10  C26  C27  C28  C29     0.00   0.0  0
 7J1  CONST_11  C26  N25  C29  C28     0.00   0.0  0
 7J1  CONST_12  C14  C13  C12  C11   180.00   0.0  0
 7J1  CONST_13  C08  C13  C12  C11     0.00   0.0  0
 7J1  CONST_14  C16  C17  C12  C11   180.00   0.0  0
 7J1  CONST_15  C08  C09  C10  C11     0.00   0.0  0
 7J1  CONST_16  C13  C08  C09  C10     0.00   0.0  0
 7J1  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 7J1  CONST_18  C17  C12  C11  C10   180.00   0.0  0
 7J1  CONST_19  C15  C14  C13  C12     0.00   0.0  0
 7J1  CONST_20  C09  C08  C13  C12     0.00   0.0  0
 7J1  CONST_21  C15  C16  C17  C12     0.00   0.0  0
 7J1  CONST_22  C09  C10  C11  C12     0.00   0.0  0
 7J1  CONST_23  C17  C16  C15  C14     0.00   0.0  0
 7J1  CONST_24  C09  C08  C13  C14   180.00   0.0  0
 7J1  CONST_25  C17  C12  C13  C14     0.00   0.0  0
 7J1  CONST_26  C16  C15  C14  C13     0.00   0.0  0
 7J1  CONST_27  C16  C17  C12  C13     0.00   0.0  0
 7J1  CONST_28  C08  C13  C14  C15   180.00   0.0  0
 7J1  CONST_29  C17  C12  C13  C08   180.00   0.0  0
 7J1  CONST_30  C39  C40  C35  C34   180.00   0.0  0
 7J1  CONST_31  C37  C36  C35  C34   180.00   0.0  0
 7J1  CONST_32  C27  C26  N25  C24   180.00   0.0  0
 7J1  CONST_33  C28  C29  N25  C24   180.00   0.0  0
 7J1  CONST_34  C07  C08  C09  C10   180.00   0.0  0
 7J1  CONST_35  C07  C08  C13  C12   180.00   0.0  0
 7J1  CONST_36  C07  C08  C13  C14     0.00   0.0  0
 7J1  CONST_37  H33  C39  C40  C35   180.00   0.0  0
 7J1  CONST_38  H31  C37  C36  C35   180.00   0.0  0
 7J1  CONST_39  H34  C40  C35  C36   180.00   0.0  0
 7J1  CONST_40  H32  C38  C37  C36   180.00   0.0  0
 7J1  CONST_41  H30  C36  C37  C38   180.00   0.0  0
 7J1  CONST_42  H14  C27  C26  N25   180.00   0.0  0
 7J1  CONST_43  H1   C28  C29  N25   180.00   0.0  0
 7J1  CONST_44  H12  C26  N25  C29   180.00   0.0  0
 7J1  CONST_45  H15  C29  N25  C26   180.00   0.0  0
 7J1  CONST_46  H8   C17  C12  C11     0.00   0.0  0
 7J1  CONST_47  H21  C09  C10  C11   180.00   0.0  0
 7J1  CONST_48  H11  C14  C13  C12   180.00   0.0  0
 7J1  CONST_49  H13  C16  C17  C12   180.00   0.0  0
 7J1  CONST_50  H10  C10  C11  C12   180.00   0.0  0
 7J1  CONST_51  H2   C15  C14  C13   180.00   0.0  0
 7J1  CONST_52  H9   C11  C12  C13   180.00   0.0  0
 7J1  CONST_53  C26  N25  C24  C23     0.00   0.0  0
 7J1  CONST_54  C29  N25  C24  C23   180.00   0.0  0
 7J1  CONST_55  C26  N25  C24  O30   180.00   0.0  0
 7J1  CONST_56  C29  N25  C24  O30     0.00   0.0  0
 7J1  CONST_57  C22  N31  C32  O41     0.00   0.0  0
 7J1  CONST_58  C22  N31  C32  C33   180.00   0.0  0
 7J1  CONST_59  C04  N03  C02  C22   180.00   0.0  0
 7J1  CONST_60  C04  N03  C02  O01     0.00   0.0  0
 7J1  CONST_61  C07  N06  C05  C04   180.00   0.0  0
 7J1  CONST_62  C07  N06  C05  O18     0.00   0.0  0
 7J1  CONST_63  H25  N31  C32  O41   180.00   0.0  0
 7J1  CONST_64  H16  N03  C02  C22     0.00   0.0  0
 7J1  CONST_65  H18  N06  C05  C04     0.00   0.0  0
 7J1  Var_01    C40  C35  C34  C33   -84.43  30.0  2
 7J1  Var_02    N06  C07  C08  C13    69.51  30.0  2
 7J1  Var_03    C35  C34  C33  C32   179.69  30.0  3
 7J1  Var_04    N25  C24  C23  C22   171.35  30.0  1
 7J1  Var_05    C08  C07  N06  C05  -140.31  30.0  1
 7J1  Var_06    C34  C33  C32  O41   -38.64  30.0  3
 7J1  Var_07    H5   C21  O20  C19   -60.77  30.0  3
 7J1  Var_08    H3   C19  O20  C21   -59.91  30.0  1

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
 7J1  chir_01  C22  C23  N31  C02  positiv
 7J1  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
 7J1  plan-1  C23  0.020
 7J1  plan-1  C24  0.020
 7J1  plan-1  O30  0.020
 7J1  plan-1  N25  0.020
 7J1  plan-1  C29  0.020
 7J1  plan-1  C28  0.020
 7J1  plan-1  C26  0.020
 7J1  plan-1  C27  0.020
 7J1  plan-1  H15  0.020
 7J1  plan-1  H1   0.020
 7J1  plan-1  H12  0.020
 7J1  plan-1  H14  0.020
 7J1  plan-2  C34  0.020
 7J1  plan-2  C35  0.020
 7J1  plan-2  C36  0.020
 7J1  plan-2  C37  0.020
 7J1  plan-2  C38  0.020
 7J1  plan-2  C39  0.020
 7J1  plan-2  C40  0.020
 7J1  plan-2  H30  0.020
 7J1  plan-2  H31  0.020
 7J1  plan-2  H32  0.020
 7J1  plan-2  H33  0.020
 7J1  plan-2  H34  0.020
 7J1  plan-3  C11  0.020
 7J1  plan-3  C10  0.020
 7J1  plan-3  C12  0.020
 7J1  plan-3  C14  0.020
 7J1  plan-3  C13  0.020
 7J1  plan-3  C15  0.020
 7J1  plan-3  C07  0.020
 7J1  plan-3  C08  0.020
 7J1  plan-3  C09  0.020
 7J1  plan-3  C16  0.020
 7J1  plan-3  C17  0.020
 7J1  plan-3  H10  0.020
 7J1  plan-3  H11  0.020
 7J1  plan-3  H2   0.020
 7J1  plan-3  H21  0.020
 7J1  plan-3  H13  0.020
 7J1  plan-3  H8   0.020
 7J1  plan-3  H9   0.020
 7J1  plan-4  C32  0.020
 7J1  plan-4  O41  0.020
 7J1  plan-4  C33  0.020
 7J1  plan-4  N31  0.020
 7J1  plan-4  C22  0.020
 7J1  plan-4  H25  0.020
 7J1  plan-5  C22  0.020
 7J1  plan-5  C02  0.020
 7J1  plan-5  O01  0.020
 7J1  plan-5  N03  0.020
 7J1  plan-5  C04  0.020
 7J1  plan-5  H16  0.020
 7J1  plan-6  C04  0.020
 7J1  plan-6  C05  0.020
 7J1  plan-6  O18  0.020
 7J1  plan-6  N06  0.020
 7J1  plan-6  C07  0.020
 7J1  plan-6  H18  0.020

