# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 22:43:38 2021
#   Inital geometry file: a 190 line input string
#   Ligand name: 4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC[C@H](N)C=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
 S7E  S7E  4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide  ligand  75  43  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_S7E
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
 S7E  C18  C  CR15  0  -0.491   3.9718   1.4225  19.0531
 S7E  C21  C  CR15  0  -0.445   0.3852   0.6399  15.5061
 S7E  C22  C  C1    0   0.163  -1.4761  -1.9096  27.8027
 S7E  C26  C  C     0   0.504  -1.8164   1.2362  28.1388
 S7E  C27  C  CR5   0   0.362   1.4630   2.2301  27.1921
 S7E  C29  C  CR15  0  -0.126   1.5207   2.5676  28.5255
 S7E  C31  C  CR5   0   0.381  -0.4278   1.7232  28.0208
 S7E  C32  C  C     0   0.496   3.6370   2.8902  26.3350
 S7E  C34  C  CR5   0   0.363   4.9877   2.5149  23.0723
 S7E  C35  C  CR15  0  -0.124   6.0460   3.1708  23.6623
 S7E  C37  C  CR5   0   0.367   4.4249   2.8727  25.0916
 S7E  C38  C  C     0   0.504   5.7286   2.1482  20.7816
 S7E  C39  C  CR5   0   0.268   4.0464   0.9711  17.7243
 S7E  C40  C  CR15  0  -0.075   5.3874   0.9223  17.3886
 S7E  C41  C  CH3   0  -0.509   7.5611   1.3876  18.4504
 S7E  C42  C  CR5   0   0.267   5.2676   1.6390  19.4882
 S7E  C43  C  C     0   0.491   2.9334   0.2878  15.6554
 S7E  C44  C  CR5   0   0.234   1.6036   0.1419  15.0605
 S7E  C45  C  CR5   0   0.169  -0.5948   0.2785  14.5648
 S7E  C46  C  CR15  0  -0.110   0.0602  -0.4319  13.5761
 S7E  C49  C  CH1   0  -0.212  -2.9757  -2.1076  27.7918
 S7E  C50  C  CH2   0  -0.449  -3.6238  -1.3231  26.6482
 S7E  C51  C  CH2   0  -0.308  -3.6334   0.1888  26.8413
 S7E  N12  N  NH1   0  -0.643  -2.3048   0.7374  26.9928
 S7E  N13  N  NR5   0  -0.442   0.3008   2.2338  29.0341
 S7E  N14  N  NH1   0  -0.728   2.4120   2.3432  26.1900
 S7E  N15  N  NR5   0  -0.441   5.6622   3.3888  24.9518
 S7E  N16  N  NH1   0  -0.740   4.8158   2.0447  21.7808
 S7E  N17  N  NR5   0  -0.471   6.1113   1.3355  18.4598
 S7E  N19  N  NH1   0  -0.753   2.9269   0.6622  16.9583
 S7E  N20  N  NR5   0  -0.459   1.3846  -0.5040  13.8805
 S7E  N22  N  NH2   0  -0.865  -1.9654   0.5302  14.6454
 S7E  N23  N  NH2   0  -0.793  -3.6424  -1.8919  29.0548
 S7E  N28  N  N     0  -0.488   0.2579   1.7103  26.8947
 S7E  N33  N  N     0  -0.493   3.9962   2.3380  23.9642
 S7E  O5   O  O     0  -0.480  -2.4346   1.2902  29.1946
 S7E  O6   O  O     0  -0.462   4.0560   3.3518  27.3849
 S7E  O7   O  O     0  -0.472   6.8349   2.6371  20.9598
 S7E  O8   O  O     0  -0.483   3.9733   0.1001  15.0353
 S7E  H1   H  HCR5  0   0.273   3.0636   1.5982  19.6106
 S7E  H2   H  HCR5  0   0.259   0.2168   1.2317  16.3942
 S7E  H3   H  H     0   0.183  -0.9936  -2.0305  26.8138
 S7E  H4   H  HCR5  0   0.307   2.2915   3.0002  29.1361
 S7E  H8   H  HCR5  0   0.307   7.0027   3.4919  23.2949
 S7E  H12  H  HCR5  0   0.294   5.8769   0.6157  16.4825
 S7E  H13  H  HCH3  0   0.256   7.9779   0.8272  19.2830
 S7E  H14  H  HCH3  0   0.256   7.9065   0.9373  17.5241
 S7E  H15  H  HCH3  0   0.257   7.9195   2.4126  18.4981
 S7E  H16  H  HCR5  0   0.280  -0.3280  -0.8915  12.6809
 S7E  H20  H  HCH1  0   0.281  -3.0917  -3.1669  27.5196
 S7E  H21  H  HCH2  0   0.257  -4.6555  -1.6608  26.5358
 S7E  H22  H  HCH2  0   0.243  -3.1160  -1.5696  25.7116
 S7E  H23  H  HCH2  0   0.253  -4.2277   0.4666  27.7102
 S7E  H24  H  HCH2  0   0.267  -4.1071   0.6555  25.9761
 S7E  H25  H  HNH1  0   0.408  -1.7070   0.7705  26.1794
 S7E  H26  H  HNH1  0   0.417   2.1494   1.9964  25.2773
 S7E  H27  H  HNH1  0   0.416   3.9485   1.5569  21.6156
 S7E  H28  H  HNH1  0   0.416   2.0420   0.7326  17.4344
 S7E  H29  H  HNH2  0   0.367  -2.1741   1.3435  15.2049
 S7E  H30  H  HNH2  0   0.366  -2.3960   0.6470  13.7402
 S7E  H31  H  HNH2  0   0.353  -3.2636  -2.5193  29.7528
 S7E  H32  H  HNH2  0   0.348  -3.4535  -0.9570  29.3970
 S7E  C36  C  CH3   0  -0.513   6.4834   4.0746  25.9342
 S7E  C47  C  CH3   0  -0.507   2.3435  -1.1977  13.0439
 S7E  C30  C  CH3   0  -0.511  -0.0675   2.4155  30.4272
 S7E  O4   O  O     0  -0.383  -0.8171  -1.6974  28.7907
 S7E  H5   H  HCH3  0   0.265  -0.8944   3.1132  30.5219
 S7E  H6   H  HCH3  0   0.264  -0.3458   1.4680  30.8786
 S7E  H7   H  HCH3  0   0.262   0.7951   2.8154  30.9516
 S7E  H9   H  HCH3  0   0.266   5.9949   4.9829  26.2751
 S7E  H10  H  HCH3  0   0.267   6.6846   3.4331  26.7866
 S7E  H11  H  HCH3  0   0.264   7.4238   4.3369  25.4599
 S7E  H17  H  HCH3  0   0.253   2.9206  -1.9166  13.6193
 S7E  H18  H  HCH3  0   0.251   1.7918  -1.7343  12.2769
 S7E  H19  H  HCH3  0   0.251   3.0268  -0.5043  12.5599

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
 S7E  C46  N20  aromatic  1.361  0.020  1.361
 S7E  C46  C45  aromatic  1.382  0.020  1.382
 S7E  C47  N20  single    1.449  0.020  1.449
 S7E  N22  C45  single    1.396  0.020  1.396
 S7E  N20  C44  aromatic  1.363  0.020  1.363
 S7E  C45  C21  aromatic  1.406  0.020  1.406
 S7E  C44  C21  aromatic  1.390  0.020  1.390
 S7E  C44  C43  single    1.464  0.020  1.464
 S7E  O8   C43  double    1.225  0.020  1.225
 S7E  C43  N19  single    1.356  0.020  1.356
 S7E  N19  C39  single    1.391  0.020  1.391
 S7E  C40  C39  aromatic  1.383  0.020  1.383
 S7E  C40  N17  aromatic  1.357  0.020  1.357
 S7E  C39  C18  aromatic  1.405  0.020  1.405
 S7E  N17  C41  single    1.451  0.020  1.451
 S7E  N17  C42  aromatic  1.364  0.020  1.364
 S7E  C18  C42  aromatic  1.384  0.020  1.384
 S7E  C42  C38  single    1.465  0.020  1.465
 S7E  C38  O7   double    1.223  0.020  1.223
 S7E  C38  N16  single    1.357  0.020  1.357
 S7E  N16  C34  single    1.385  0.020  1.385
 S7E  C34  C35  aromatic  1.378  0.020  1.378
 S7E  C34  N33  aromatic  1.345  0.020  1.345
 S7E  C35  N15  aromatic  1.363  0.020  1.363
 S7E  N33  C37  aromatic  1.319  0.020  1.319
 S7E  N15  C37  aromatic  1.348  0.020  1.348
 S7E  N15  C36  single    1.453  0.020  1.453
 S7E  C37  C32  single    1.472  0.020  1.472
 S7E  N14  C32  single    1.349  0.020  1.349
 S7E  N14  C27  single    1.385  0.020  1.385
 S7E  C32  O6   double    1.221  0.020  1.221
 S7E  C27  N28  aromatic  1.346  0.020  1.346
 S7E  C27  C29  aromatic  1.377  0.020  1.377
 S7E  N28  C31  aromatic  1.319  0.020  1.319
 S7E  C29  N13  aromatic  1.363  0.020  1.363
 S7E  C31  N13  aromatic  1.348  0.020  1.348
 S7E  C31  C26  single    1.476  0.020  1.476
 S7E  N12  C26  single    1.342  0.020  1.342
 S7E  N12  C51  single    1.445  0.020  1.445
 S7E  N13  C30  single    1.452  0.020  1.452
 S7E  C26  O5   double    1.225  0.020  1.225
 S7E  C50  C51  single    1.524  0.020  1.524
 S7E  C50  C49  single    1.531  0.020  1.531
 S7E  C22  C49  single    1.513  0.020  1.513
 S7E  C22  O4   double    1.206  0.020  1.206
 S7E  C49  N23  single    1.444  0.020  1.444
 S7E  C18  H1   single    0.930  0.020  1.080
 S7E  C21  H2   single    0.930  0.020  1.080
 S7E  C22  H3   single    0.930  0.020  1.080
 S7E  C29  H4   single    0.930  0.020  1.080
 S7E  C30  H5   single    0.970  0.020  1.090
 S7E  C30  H6   single    0.970  0.020  1.090
 S7E  C30  H7   single    0.970  0.020  1.090
 S7E  C35  H8   single    0.930  0.020  1.080
 S7E  C36  H9   single    0.970  0.020  1.090
 S7E  C36  H10  single    0.970  0.020  1.090
 S7E  C36  H11  single    0.970  0.020  1.090
 S7E  C40  H12  single    0.930  0.020  1.080
 S7E  C41  H13  single    0.970  0.020  1.090
 S7E  C41  H14  single    0.970  0.020  1.090
 S7E  C41  H15  single    0.970  0.020  1.090
 S7E  C46  H16  single    0.930  0.020  1.080
 S7E  C47  H17  single    0.970  0.020  1.090
 S7E  C47  H18  single    0.970  0.020  1.090
 S7E  C47  H19  single    0.970  0.020  1.090
 S7E  C49  H20  single    0.970  0.020  1.090
 S7E  C50  H21  single    0.970  0.020  1.090
 S7E  C50  H22  single    0.970  0.020  1.090
 S7E  C51  H23  single    0.970  0.020  1.090
 S7E  C51  H24  single    0.970  0.020  1.090
 S7E  N12  H25  single    0.860  0.020  1.020
 S7E  N14  H26  single    0.860  0.020  1.020
 S7E  N16  H27  single    0.860  0.020  1.020
 S7E  N19  H28  single    0.860  0.020  1.020
 S7E  N22  H29  single    0.890  0.020  1.040
 S7E  N22  H30  single    0.890  0.020  1.040
 S7E  N23  H31  single    0.890  0.020  1.040
 S7E  N23  H32  single    0.890  0.020  1.040

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
 S7E  H1   C18  C42  126.84  3.000
 S7E  H1   C18  C39  125.80  3.000
 S7E  C42  C18  C39  107.32  3.000
 S7E  H2   C21  C45  125.62  3.000
 S7E  H2   C21  C44  126.63  3.000
 S7E  C45  C21  C44  107.71  3.000
 S7E  H3   C22  O4   120.85  3.000
 S7E  H3   C22  C49  114.29  3.000
 S7E  O4   C22  C49  124.78  3.000
 S7E  O5   C26  N12  124.68  3.000
 S7E  O5   C26  C31  121.95  3.000
 S7E  N12  C26  C31  113.37  3.000
 S7E  N28  C27  N14  119.03  3.000
 S7E  N28  C27  C29  110.26  3.000
 S7E  N14  C27  C29  130.71  3.000
 S7E  H4   C29  N13  121.91  3.000
 S7E  H4   C29  C27  132.79  3.000
 S7E  N13  C29  C27  105.30  3.000
 S7E  N28  C31  N13  111.38  3.000
 S7E  N13  C31  C26  124.96  3.000
 S7E  N28  C31  C26  123.66  3.000
 S7E  O6   C32  N14  123.85  3.000
 S7E  O6   C32  C37  123.17  3.000
 S7E  N14  C32  C37  112.97  3.000
 S7E  N33  C34  N16  118.82  3.000
 S7E  N33  C34  C35  110.17  3.000
 S7E  N16  C34  C35  131.01  3.000
 S7E  H8   C35  N15  121.78  3.000
 S7E  H8   C35  C34  132.85  3.000
 S7E  N15  C35  C34  105.37  3.000
 S7E  N33  C37  N15  111.40  3.000
 S7E  N15  C37  C32  125.05  3.000
 S7E  N33  C37  C32  123.55  3.000
 S7E  O7   C38  N16  122.12  3.000
 S7E  N16  C38  C42  114.33  3.000
 S7E  O7   C38  C42  123.55  3.000
 S7E  N19  C39  C40  129.69  3.000
 S7E  C40  C39  C18  106.99  3.000
 S7E  N19  C39  C18  123.32  3.000
 S7E  H12  C40  N17  120.62  3.000
 S7E  H12  C40  C39  131.02  3.000
 S7E  N17  C40  C39  108.35  3.000
 S7E  H15  C41  H14  108.88  3.000
 S7E  H15  C41  H13  109.03  3.000
 S7E  H14  C41  H13  108.52  3.000
 S7E  H15  C41  N17  111.29  3.000
 S7E  H14  C41  N17  107.96  3.000
 S7E  H13  C41  N17  111.09  3.000
 S7E  N17  C42  C38  123.26  3.000
 S7E  C38  C42  C18  128.81  3.000
 S7E  N17  C42  C18  107.89  3.000
 S7E  O8   C43  N19  122.20  3.000
 S7E  N19  C43  C44  114.44  3.000
 S7E  O8   C43  C44  123.36  3.000
 S7E  N20  C44  C43  123.03  3.000
 S7E  C43  C44  C21  129.07  3.000
 S7E  N20  C44  C21  107.86  3.000
 S7E  N22  C45  C46  126.82  3.000
 S7E  N22  C45  C21  126.82  3.000
 S7E  C46  C45  C21  106.30  3.000
 S7E  H16  C46  N20  120.89  3.000
 S7E  H16  C46  C45  129.94  3.000
 S7E  N20  C46  C45  109.17  3.000
 S7E  H20  C49  N23  108.15  3.000
 S7E  H20  C49  C50  105.31  3.000
 S7E  N23  C49  C50  112.42  3.000
 S7E  H20  C49  C22  103.44  3.000
 S7E  N23  C49  C22  115.58  3.000
 S7E  C50  C49  C22  110.98  3.000
 S7E  H22  C50  H21  106.32  3.000
 S7E  H22  C50  C51  109.58  3.000
 S7E  H21  C50  C51  108.30  3.000
 S7E  H22  C50  C49  109.13  3.000
 S7E  H21  C50  C49  108.58  3.000
 S7E  C51  C50  C49  114.60  3.000
 S7E  H24  C51  H23  106.66  3.000
 S7E  H24  C51  N12  108.65  3.000
 S7E  H23  C51  N12  108.74  3.000
 S7E  H24  C51  C50  109.05  3.000
 S7E  H23  C51  C50  110.96  3.000
 S7E  N12  C51  C50  112.58  3.000
 S7E  H25  N12  C51  118.17  3.000
 S7E  H25  N12  C26  117.40  3.000
 S7E  C51  N12  C26  124.41  3.000
 S7E  C31  N13  C30  129.14  3.000
 S7E  C30  N13  C29  123.65  3.000
 S7E  C31  N13  C29  107.21  3.000
 S7E  H26  N14  C32  118.15  3.000
 S7E  H26  N14  C27  116.57  3.000
 S7E  C32  N14  C27  125.27  3.000
 S7E  C37  N15  C36  129.02  3.000
 S7E  C36  N15  C35  123.79  3.000
 S7E  C37  N15  C35  107.18  3.000
 S7E  H27  N16  C38  119.64  3.000
 S7E  H27  N16  C34  115.06  3.000
 S7E  C38  N16  C34  125.24  3.000
 S7E  C42  N17  C41  127.94  3.000
 S7E  C42  N17  C40  109.44  3.000
 S7E  C41  N17  C40  122.60  3.000
 S7E  H28  N19  C43  118.54  3.000
 S7E  H28  N19  C39  115.54  3.000
 S7E  C43  N19  C39  125.92  3.000
 S7E  C47  N20  C46  122.69  3.000
 S7E  C47  N20  C44  128.34  3.000
 S7E  C46  N20  C44  108.96  3.000
 S7E  H30  N22  H29  108.41  3.000
 S7E  H30  N22  C45  112.83  3.000
 S7E  H29  N22  C45  112.37  3.000
 S7E  H32  N23  H31  105.63  3.000
 S7E  H32  N23  C49  110.31  3.000
 S7E  H31  N23  C49  109.74  3.000
 S7E  C31  N28  C27  105.85  3.000
 S7E  C37  N33  C34  105.89  3.000
 S7E  H11  C36  H10  108.99  3.000
 S7E  H11  C36  H9   108.95  3.000
 S7E  H10  C36  H9   109.33  3.000
 S7E  H11  C36  N15  107.96  3.000
 S7E  H10  C36  N15  110.90  3.000
 S7E  H9   C36  N15  110.66  3.000
 S7E  H19  C47  H18  108.66  3.000
 S7E  H19  C47  H17  108.90  3.000
 S7E  H18  C47  H17  108.46  3.000
 S7E  H19  C47  N20  111.56  3.000
 S7E  H18  C47  N20  107.93  3.000
 S7E  H17  C47  N20  111.24  3.000
 S7E  H7   C30  H6   108.92  3.000
 S7E  H7   C30  H5   109.04  3.000
 S7E  H6   C30  H5   109.22  3.000
 S7E  H7   C30  N13  107.93  3.000
 S7E  H6   C30  N13  110.77  3.000
 S7E  H5   C30  N13  110.92  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
 S7E  CONST_01  N17  C40  C39  C18     0.00   0.0  0
 S7E  CONST_02  C40  N17  C42  C18     0.00   0.0  0
 S7E  CONST_03  N20  C46  C45  C21     0.00   0.0  0
 S7E  CONST_04  C46  N20  C44  C21     0.00   0.0  0
 S7E  CONST_05  N13  C31  N28  C27     0.00   0.0  0
 S7E  CONST_06  C31  N13  C29  C27     0.00   0.0  0
 S7E  CONST_07  C31  N28  C27  C29     0.00   0.0  0
 S7E  CONST_08  N28  C31  N13  C29     0.00   0.0  0
 S7E  CONST_09  C37  N15  C35  C34     0.00   0.0  0
 S7E  CONST_10  N15  C37  N33  C34     0.00   0.0  0
 S7E  CONST_11  C37  N33  C34  C35     0.00   0.0  0
 S7E  CONST_12  N33  C37  N15  C35     0.00   0.0  0
 S7E  CONST_13  C42  N17  C40  C39     0.00   0.0  0
 S7E  CONST_14  N17  C42  C18  C39     0.00   0.0  0
 S7E  CONST_15  C42  C18  C39  C40     0.00   0.0  0
 S7E  CONST_16  C45  C46  N20  C44     0.00   0.0  0
 S7E  CONST_17  C46  C45  C21  C44     0.00   0.0  0
 S7E  CONST_18  N20  C44  C21  C45     0.00   0.0  0
 S7E  CONST_19  N28  C27  C29  N13     0.00   0.0  0
 S7E  CONST_20  N33  C34  C35  N15     0.00   0.0  0
 S7E  CONST_21  C41  N17  C42  C18   180.00   0.0  0
 S7E  CONST_22  C47  N20  C44  C21   180.00   0.0  0
 S7E  CONST_23  C27  N28  C31  C26   180.00   0.0  0
 S7E  CONST_24  C29  N13  C31  C26   180.00   0.0  0
 S7E  CONST_25  C30  N13  C29  C27   180.00   0.0  0
 S7E  CONST_26  N28  C31  N13  C30   180.00   0.0  0
 S7E  CONST_27  N14  C27  N28  C31   180.00   0.0  0
 S7E  CONST_28  C34  N33  C37  C32   180.00   0.0  0
 S7E  CONST_29  C35  N15  C37  C32   180.00   0.0  0
 S7E  CONST_30  C36  N15  C35  C34   180.00   0.0  0
 S7E  CONST_31  N33  C37  N15  C36   180.00   0.0  0
 S7E  CONST_32  N16  C34  N33  C37   180.00   0.0  0
 S7E  CONST_33  C40  N17  C42  C38   180.00   0.0  0
 S7E  CONST_34  C39  C18  C42  C38   180.00   0.0  0
 S7E  CONST_35  C41  N17  C40  C39   180.00   0.0  0
 S7E  CONST_36  N19  C39  C18  C42   180.00   0.0  0
 S7E  CONST_37  C46  N20  C44  C43   180.00   0.0  0
 S7E  CONST_38  C45  C21  C44  C43   180.00   0.0  0
 S7E  CONST_39  N22  C45  C21  C44   180.00   0.0  0
 S7E  CONST_40  C47  N20  C46  C45   180.00   0.0  0
 S7E  CONST_41  N14  C27  C29  N13   180.00   0.0  0
 S7E  CONST_42  N16  C34  C35  N15   180.00   0.0  0
 S7E  CONST_43  N19  C39  C40  N17   180.00   0.0  0
 S7E  CONST_44  N22  C45  C46  N20   180.00   0.0  0
 S7E  CONST_45  H12  C40  C39  C18   180.00   0.0  0
 S7E  CONST_46  H16  C46  C45  C21   180.00   0.0  0
 S7E  CONST_47  H4   C29  N13  C31   180.00   0.0  0
 S7E  CONST_48  H8   C35  N15  C37   180.00   0.0  0
 S7E  CONST_49  H1   C18  C39  C40   180.00   0.0  0
 S7E  CONST_50  H2   C21  C45  C46   180.00   0.0  0
 S7E  CONST_51  C37  C32  N14  C27   180.00   0.0  0
 S7E  CONST_52  C42  C38  N16  C34   180.00   0.0  0
 S7E  CONST_53  C44  C43  N19  C39   180.00   0.0  0
 S7E  CONST_54  C43  N19  C39  C18   180.00   0.0  0
 S7E  CONST_55  C32  N14  C27  C29     0.00   0.0  0
 S7E  CONST_56  N28  C27  N14  C32   180.00   0.0  0
 S7E  CONST_57  C38  N16  C34  C35     0.00   0.0  0
 S7E  CONST_58  N33  C34  N16  C38   180.00   0.0  0
 S7E  CONST_59  C43  N19  C39  C40     0.00   0.0  0
 S7E  CONST_60  H28  N19  C39  C18     0.00   0.0  0
 S7E  CONST_63  H26  N14  C27  C29   180.00   0.0  0
 S7E  CONST_64  H27  N16  C34  C35   180.00   0.0  0
 S7E  CONST_65  O6   C32  N14  C27     0.00   0.0  0
 S7E  CONST_66  C51  N12  C26  C31   180.00   0.0  0
 S7E  CONST_67  O7   C38  N16  C34     0.00   0.0  0
 S7E  CONST_68  O8   C43  N19  C39     0.00   0.0  0
 S7E  CONST_69  H25  N12  C26  C31     0.00   0.0  0
 S7E  CONST_70  O5   C26  N12  C51     0.00   0.0  0
 S7E  Var_01    O7   C38  C42  C18  -159.75  30.0  2
 S7E  Var_02    O8   C43  C44  C21  -161.45  30.0  2
 S7E  Var_03    N28  C31  C26  N12     1.95  30.0  2
 S7E  Var_04    N33  C37  C32  N14    -2.14  30.0  2
 S7E  Var_05    H5   C30  N13  C29   117.47  30.0  2
 S7E  Var_06    H9   C36  N15  C35   117.67  30.0  2
 S7E  Var_07    H13  C41  N17  C40  -125.68  30.0  2
 S7E  Var_08    H17  C47  N20  C44    51.52  30.0  2
 S7E  Var_09    C50  C51  N12  C26  -109.77  30.0  3
 S7E  Var_10    N12  C51  C50  C49    58.97  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
 S7E  chir_01  C49  C50  C22  N23  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
 S7E  plan-1   C26  0.020
 S7E  plan-1   C27  0.020
 S7E  plan-1   C29  0.020
 S7E  plan-1   C31  0.020
 S7E  plan-1   N13  0.020
 S7E  plan-1   N14  0.020
 S7E  plan-1   N28  0.020
 S7E  plan-1   H4   0.020
 S7E  plan-1   C30  0.020
 S7E  plan-2   C45  0.020
 S7E  plan-2   N22  0.020
 S7E  plan-2   H29  0.020
 S7E  plan-2   H30  0.020
 S7E  plan-3   C32  0.020
 S7E  plan-3   C34  0.020
 S7E  plan-3   C35  0.020
 S7E  plan-3   C37  0.020
 S7E  plan-3   N15  0.020
 S7E  plan-3   N16  0.020
 S7E  plan-3   N33  0.020
 S7E  plan-3   H8   0.020
 S7E  plan-3   C36  0.020
 S7E  plan-4   C22  0.020
 S7E  plan-4   C49  0.020
 S7E  plan-4   H3   0.020
 S7E  plan-4   O4   0.020
 S7E  plan-5   C18  0.020
 S7E  plan-5   C38  0.020
 S7E  plan-5   C39  0.020
 S7E  plan-5   C40  0.020
 S7E  plan-5   C41  0.020
 S7E  plan-5   C42  0.020
 S7E  plan-5   N17  0.020
 S7E  plan-5   N19  0.020
 S7E  plan-5   H1   0.020
 S7E  plan-5   H12  0.020
 S7E  plan-6   C21  0.020
 S7E  plan-6   C43  0.020
 S7E  plan-6   C44  0.020
 S7E  plan-6   C45  0.020
 S7E  plan-6   C46  0.020
 S7E  plan-6   N20  0.020
 S7E  plan-6   N22  0.020
 S7E  plan-6   H2   0.020
 S7E  plan-6   H16  0.020
 S7E  plan-6   C47  0.020
 S7E  plan-7   C26  0.020
 S7E  plan-7   C31  0.020
 S7E  plan-7   C51  0.020
 S7E  plan-7   N12  0.020
 S7E  plan-7   O5   0.020
 S7E  plan-7   H25  0.020
 S7E  plan-8   C27  0.020
 S7E  plan-8   C32  0.020
 S7E  plan-8   C37  0.020
 S7E  plan-8   N14  0.020
 S7E  plan-8   O6   0.020
 S7E  plan-8   H26  0.020
 S7E  plan-9   C34  0.020
 S7E  plan-9   C38  0.020
 S7E  plan-9   C42  0.020
 S7E  plan-9   N16  0.020
 S7E  plan-9   O7   0.020
 S7E  plan-9   H27  0.020
 S7E  plan-10  C39  0.020
 S7E  plan-10  C43  0.020
 S7E  plan-10  C44  0.020
 S7E  plan-10  N19  0.020
 S7E  plan-10  O8   0.020
 S7E  plan-10  H28  0.020

