# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 21:40:12 2020
#   Inital geometry file: a 267 line input string
#   Ligand name: "N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)acetamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1OCC(=O)NCCCCCCOc2cccc3C(=O)N([C@H]4CCC(=O)NC4=O)C(=O)c23)C5=CN(C)C(=O)c6cc(sc56)C(=N)NC7CC[S](=O)(=O)CC7
#
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
 7P7  7P7  "N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)acetamide"
  ligand  107  61  .  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_7P7
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
 7P7  C1   C  CR56  0  -0.012   10.1061   2.3493  -0.7579
 7P7  C2   C  CR56  0  -0.160    8.7604   2.2278  -0.4552
 7P7  C3   C  CR5   0  -0.285   10.0311   0.1192  -0.1659
 7P7  C4   C  C     0   0.425   10.4499  -1.2650   0.1264
 7P7  C5   C  CH1   0  -0.058    9.7122  -3.6016   0.2168
 7P7  C6   C  CH2   0  -0.459    8.4209  -4.2658   0.6969
 7P7  S    S  S2    0   0.271    8.3813   0.6279   0.0484
 7P7  N1   N  N     0  -0.651   11.6256  -1.5853   0.5099
 7P7  C7   C  CH2   0  -0.622    8.6232  -5.7292   1.0648
 7P7  C8   C  CH2   0  -0.621   10.6456  -5.7338  -0.8156
 7P7  N2   N  NH1   0  -0.640   -0.8424   2.0531  -0.2144
 7P7  N    N  NH1   0  -0.661    9.4625  -2.1962  -0.0044
 7P7  C    C  CR6   0   0.553   10.6721   3.6128  -1.1617
 7P7  O    O  O     0  -0.486   11.8489   3.7904  -1.4486
 7P7  C10  C  CR15  0  -0.213   10.8235   1.1363  -0.5934
 7P7  C11  C  CR6   0  -0.032    7.8726   3.3321  -0.5238
 7P7  C12  C  CR6   0   0.046    6.4352   3.2394  -0.2131
 7P7  C13  C  CR16  0  -0.445    5.8456   4.1795   0.6415
 7P7  C14  C  CR6   0   0.325    4.4902   4.1421   0.9166
 7P7  C15  C  CH3   0  -0.440    4.5902   6.0394   2.3282
 7P7  C16  C  CR6   0   0.312    3.6906   3.1330   0.3396
 7P7  C17  C  CH2   0  -0.306    1.5269   2.2377   0.0706
 7P7  C18  C  C     0   0.513    0.1242   2.5058   0.5946
 7P7  C19  C  CH2   0  -0.251   -2.2580   2.1219   0.0808
 7P7  C20  C  CH2   0  -0.449   -2.9806   0.8509  -0.3394
 7P7  C21  C  CH2   0  -0.422   -4.4801   0.9482  -0.0909
 7P7  C22  C  CH2   0  -0.428   -5.2318  -0.3055  -0.5179
 7P7  C23  C  CH2   0  -0.456   -6.7340  -0.1899  -0.2861
 7P7  C24  C  CH2   0  -0.184   -7.4563  -1.4400  -0.7365
 7P7  C25  C  CR6   0   0.384   -9.7040  -2.2080  -0.8611
 7P7  C26  C  CR16  0  -0.381   -9.3411  -3.4431  -1.4218
 7P7  C27  C  CR16  0  -0.230  -10.3009  -4.3863  -1.7591
 7P7  C28  C  CR16  0  -0.333  -11.6624  -4.1600  -1.5592
 7P7  C29  C  CR56  0  -0.036  -12.0030  -2.9474  -1.0086
 7P7  C30  C  CR5   0   0.602  -13.3442  -2.4107  -0.6800
 7P7  C31  C  CH1   0  -0.235  -14.2087  -0.2905   0.2913
 7P7  C32  C  C     0   0.557  -13.9252   1.1497  -0.1239
 7P7  C33  C  C     0   0.553  -13.5497   1.8185   2.2273
 7P7  C34  C  CH2   0  -0.598  -13.6189   0.3825   2.6556
 7P7  C35  C  CH2   0  -0.451  -14.5473  -0.4273   1.7690
 7P7  C36  C  CR56  0  -0.127  -11.0630  -1.9872  -0.6650
 7P7  C37  C  CR5   0   0.601  -11.7752  -0.8223  -0.1133
 7P7  C38  C  CR16  0  -0.364    4.2780   2.1970  -0.4933
 7P7  C39  C  CR16  0  -0.330    5.6418   2.2513  -0.7722
 7P7  C40  C  CR16  0  -0.008    8.4420   4.5095  -0.8987
 7P7  C9   C  CH2   0  -0.461   10.2911  -4.2697  -1.0358
 7P7  N3   N  NR5   0  -0.618  -13.1290  -1.1472  -0.1521
 7P7  N4   N  NH1   0  -0.676  -13.7878   2.0662   0.8870
 7P7  N5   N  NR6   0  -0.526    9.7624   4.6557  -1.1965
 7P7  O10  O  O     0  -0.483   -0.0681   3.0471   1.6696
 7P7  O3   O  O2    0  -0.462    3.8442   5.0051   1.7179
 7P7  O4   O  O2    0  -0.454    2.3844   3.1767   0.6632
 7P7  O5   O  O2    0  -0.445   -8.8525  -1.2518  -0.5089
 7P7  O6   O  O     0  -0.429  -13.2957   2.7365   2.9724
 7P7  O7   O  O     0  -0.416  -13.8841   1.4788  -1.2849
 7P7  O8   O  O     0  -0.399  -14.4196  -2.9324  -0.8257
 7P7  O9   O  O     0  -0.400  -11.3453   0.2263   0.2974
 7P7  S1   S  S     0   1.215    9.2010  -6.6725  -0.3393
 7P7  H1   H  HCH1  0   0.258   10.4520  -3.6744   1.0175
 7P7  H2   H  HCH2  0   0.280    8.0631  -3.7452   1.5865
 7P7  H3   H  HCH2  0   0.255    7.6372  -4.1754  -0.0603
 7P7  H4   H  H     0   0.340   12.1909  -0.7600   0.6689
 7P7  H5   H  HCH2  0   0.302    9.3682  -5.8491   1.8541
 7P7  H6   H  HCH2  0   0.325    7.6952  -6.2030   1.3905
 7P7  H7   H  HCH2  0   0.324   11.0323  -6.2047  -1.7214
 7P7  H8   H  HCH2  0   0.302   11.3828  -5.8605  -0.0201
 7P7  H9   H  HNH1  0   0.402   -0.5810   1.6847  -1.1158
 7P7  H10  H  HNH1  0   0.392    8.7133  -1.9868  -0.6477
 7P7  H11  H  HCR5  0   0.281   11.8795   1.0301  -0.7992
 7P7  H12  H  HCR6  0   0.283    6.4742   4.9338   1.0958
 7P7  H13  H  HCH3  0   0.263    3.8856   6.6216   2.9163
 7P7  H14  H  HCH3  0   0.230    5.3642   5.6456   2.9921
 7P7  H15  H  HCH3  0   0.230    5.0591   6.6950   1.5896
 7P7  H16  H  HCH2  0   0.267    1.8061   1.2107   0.3397
 7P7  H17  H  HCH2  0   0.254    1.5544   2.3065  -1.0230
 7P7  H18  H  HCH2  0   0.245   -2.3771   2.2862   1.1512
 7P7  H19  H  HCH2  0   0.235   -2.7030   2.9846  -0.4255
 7P7  H20  H  HCH2  0   0.225   -2.8025   0.6597  -1.4029
 7P7  H21  H  HCH2  0   0.229   -2.5647  -0.0014   0.2059
 7P7  H22  H  HCH2  0   0.220   -4.6621   1.1396   0.9718
 7P7  H23  H  HCH2  0   0.219   -4.8831   1.8124  -0.6296
 7P7  H24  H  HCH2  0   0.221   -5.0399  -0.5008  -1.5782
 7P7  H25  H  HCH2  0   0.222   -4.8389  -1.1695   0.0281
 7P7  H26  H  HCH2  0   0.234   -6.9307  -0.0133   0.7751
 7P7  H27  H  HCH2  0   0.234   -7.1246   0.6732  -0.8327
 7P7  H28  H  HCH2  0   0.233   -7.2752  -1.6250  -1.8008
 7P7  H29  H  HCH2  0   0.234   -7.1000  -2.3123  -0.1782
 7P7  H30  H  HCR6  0   0.304   -8.3021  -3.6832  -1.5995
 7P7  H31  H  HCR6  0   0.285   -9.9722  -5.3229  -2.1886
 7P7  H32  H  HCR6  0   0.274  -12.4045  -4.9000  -1.8246
 7P7  H33  H  HCH1  0   0.333  -15.0850  -0.5854  -0.2905
 7P7  H34  H  HCH2  0   0.292  -12.6022  -0.0183   2.6449
 7P7  H35  H  HCH2  0   0.299  -13.9474   0.3551   3.6940
 7P7  H36  H  HCH2  0   0.271  -15.5733  -0.0814   1.9091
 7P7  H37  H  HCH2  0   0.284  -14.5335  -1.4787   2.0542
 7P7  H38  H  HCR6  0   0.288    3.6886   1.4167  -0.9546
 7P7  H39  H  HCR6  0   0.260    6.0605   1.5304  -1.4624
 7P7  H40  H  HCR6  0   0.310    7.8437   5.4051  -0.9909
 7P7  H41  H  HCH3  0   0.263   10.6653   5.9295  -2.6054
 7P7  H42  H  HCH3  0   0.260    9.4575   6.6824  -1.5557
 7P7  H43  H  HCH3  0   0.263   11.0574   6.2887  -0.9177
 7P7  H44  H  HCH2  0   0.251    9.5869  -4.1775  -1.8665
 7P7  H45  H  HCH2  0   0.280   11.2033  -3.7480  -1.3287
 7P7  H46  H  HNH1  0   0.418  -13.6867   3.0321   0.5932
 7P7  C41  C  CH3   0  -0.520   10.2691   5.9632  -1.5928
 7P7  O1   O  OS    0  -0.688    8.2046  -6.5649  -1.4084
 7P7  O2   O  OS    0  -0.683    9.6018  -8.0111   0.0954

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
 7P7  O1   S1   double    1.465  0.020  1.465
 7P7  O    C    double    1.224  0.020  1.224
 7P7  O2   S1   double    1.463  0.020  1.463
 7P7  S1   C8   single    1.787  0.020  1.787
 7P7  S1   C7   single    1.787  0.020  1.787
 7P7  C41  N5   single    1.457  0.020  1.457
 7P7  C8   C9   single    1.522  0.020  1.522
 7P7  C9   C5   single    1.533  0.020  1.533
 7P7  C    N5   single    1.384  0.020  1.384
 7P7  C    C1   single    1.442  0.020  1.442
 7P7  N5   C40  single    1.361  0.020  1.361
 7P7  C10  C1   aromatic  1.419  0.020  1.419
 7P7  C10  C3   aromatic  1.358  0.020  1.358
 7P7  C7   C6   single    1.522  0.020  1.522
 7P7  C1   C2   aromatic  1.385  0.020  1.385
 7P7  C6   C5   single    1.529  0.020  1.529
 7P7  C5   N    single    1.444  0.020  1.444
 7P7  N    C4   single    1.364  0.020  1.364
 7P7  C40  C11  double    1.361  0.020  1.361
 7P7  C3   C4   single    1.475  0.020  1.475
 7P7  C3   S    aromatic  1.740  0.020  1.740
 7P7  C4   N1   double    1.278  0.020  1.278
 7P7  C2   C11  single    1.419  0.020  1.419
 7P7  C2   S    aromatic  1.720  0.020  1.720
 7P7  C11  C12  single    1.474  0.020  1.474
 7P7  C12  C39  aromatic  1.385  0.020  1.385
 7P7  C12  C13  aromatic  1.401  0.020  1.401
 7P7  C39  C38  aromatic  1.393  0.020  1.393
 7P7  C13  C14  aromatic  1.384  0.020  1.384
 7P7  C38  C16  aromatic  1.384  0.020  1.384
 7P7  C14  C16  aromatic  1.411  0.020  1.411
 7P7  C14  O3   single    1.343  0.020  1.343
 7P7  C16  O4   single    1.346  0.020  1.346
 7P7  C15  O3   single    1.414  0.020  1.414
 7P7  O4   C17  single    1.403  0.020  1.403
 7P7  C17  C18  single    1.521  0.020  1.521
 7P7  C18  N2   single    1.339  0.020  1.339
 7P7  C18  O10  double    1.219  0.020  1.219
 7P7  N2   C19  single    1.448  0.020  1.448
 7P7  C19  C20  single    1.521  0.020  1.521
 7P7  C20  C21  single    1.523  0.020  1.523
 7P7  C22  C21  single    1.523  0.020  1.523
 7P7  C22  C23  single    1.524  0.020  1.524
 7P7  C24  C23  single    1.512  0.020  1.512
 7P7  C24  O5   single    1.427  0.020  1.427
 7P7  C26  C27  aromatic  1.387  0.020  1.387
 7P7  C26  C25  aromatic  1.404  0.020  1.404
 7P7  C27  C28  aromatic  1.395  0.020  1.395
 7P7  O5   C25  single    1.328  0.020  1.328
 7P7  C25  C36  aromatic  1.391  0.020  1.391
 7P7  C28  C29  aromatic  1.375  0.020  1.375
 7P7  C36  C29  aromatic  1.387  0.020  1.387
 7P7  C36  C37  single    1.473  0.020  1.473
 7P7  C29  C30  single    1.482  0.020  1.482
 7P7  C37  O9   double    1.205  0.020  1.205
 7P7  C37  N3   single    1.393  0.020  1.393
 7P7  O7   C32  double    1.207  0.020  1.207
 7P7  C30  N3   single    1.386  0.020  1.386
 7P7  C30  O8   double    1.204  0.020  1.204
 7P7  N3   C31  single    1.448  0.020  1.448
 7P7  C32  C31  single    1.525  0.020  1.525
 7P7  C32  N4   single    1.371  0.020  1.371
 7P7  C31  C35  single    1.522  0.020  1.522
 7P7  N4   C33  single    1.384  0.020  1.384
 7P7  C35  C34  single    1.518  0.020  1.518
 7P7  C33  C34  single    1.500  0.020  1.500
 7P7  C33  O6   double    1.209  0.020  1.209
 7P7  C5   H1   single    0.970  0.020  1.090
 7P7  C6   H2   single    0.970  0.020  1.090
 7P7  C6   H3   single    0.970  0.020  1.090
 7P7  N1   H4   single    0.890  0.020  1.040
 7P7  C7   H5   single    0.970  0.020  1.090
 7P7  C7   H6   single    0.970  0.020  1.090
 7P7  C8   H7   single    0.970  0.020  1.090
 7P7  C8   H8   single    0.970  0.020  1.090
 7P7  N2   H9   single    0.860  0.020  1.020
 7P7  N    H10  single    0.890  0.020  1.040
 7P7  C10  H11  single    0.930  0.020  1.080
 7P7  C13  H12  single    0.930  0.020  1.080
 7P7  C15  H13  single    0.970  0.020  1.090
 7P7  C15  H14  single    0.970  0.020  1.090
 7P7  C15  H15  single    0.970  0.020  1.090
 7P7  C17  H16  single    0.970  0.020  1.090
 7P7  C17  H17  single    0.970  0.020  1.090
 7P7  C19  H18  single    0.970  0.020  1.090
 7P7  C19  H19  single    0.970  0.020  1.090
 7P7  C20  H20  single    0.970  0.020  1.090
 7P7  C20  H21  single    0.970  0.020  1.090
 7P7  C21  H22  single    0.970  0.020  1.090
 7P7  C21  H23  single    0.970  0.020  1.090
 7P7  C22  H24  single    0.970  0.020  1.090
 7P7  C22  H25  single    0.970  0.020  1.090
 7P7  C23  H26  single    0.970  0.020  1.090
 7P7  C23  H27  single    0.970  0.020  1.090
 7P7  C24  H28  single    0.970  0.020  1.090
 7P7  C24  H29  single    0.970  0.020  1.090
 7P7  C26  H30  single    0.930  0.020  1.080
 7P7  C27  H31  single    0.930  0.020  1.080
 7P7  C28  H32  single    0.930  0.020  1.080
 7P7  C31  H33  single    0.970  0.020  1.090
 7P7  C34  H34  single    0.970  0.020  1.090
 7P7  C34  H35  single    0.970  0.020  1.090
 7P7  C35  H36  single    0.970  0.020  1.090
 7P7  C35  H37  single    0.970  0.020  1.090
 7P7  C38  H38  single    0.930  0.020  1.080
 7P7  C39  H39  single    0.930  0.020  1.080
 7P7  C40  H40  single    0.930  0.020  1.080
 7P7  C41  H41  single    0.970  0.020  1.090
 7P7  C41  H42  single    0.970  0.020  1.090
 7P7  C41  H43  single    0.970  0.020  1.090
 7P7  C9   H44  single    0.970  0.020  1.090
 7P7  C9   H45  single    0.970  0.020  1.090
 7P7  N4   H46  single    0.860  0.020  1.020

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
 7P7  C10  C1   C    125.67  3.000
 7P7  C10  C1   C2   113.02  3.000
 7P7  C    C1   C2   121.30  3.000
 7P7  C11  C2   S    126.90  3.000
 7P7  S    C2   C1   111.09  3.000
 7P7  C11  C2   C1   121.96  3.000
 7P7  C10  C3   S    111.90  3.000
 7P7  S    C3   C4   121.27  3.000
 7P7  C10  C3   C4   126.82  3.000
 7P7  N    C4   N1   121.60  3.000
 7P7  N1   C4   C3   123.77  3.000
 7P7  N    C4   C3   114.60  3.000
 7P7  H1   C5   C9   108.30  3.000
 7P7  H1   C5   N    107.10  3.000
 7P7  C9   C5   N    111.36  3.000
 7P7  H1   C5   C6   108.22  3.000
 7P7  N    C5   C6   108.94  3.000
 7P7  C9   C5   C6   112.71  3.000
 7P7  H3   C6   H2   106.87  3.000
 7P7  H3   C6   C7   110.00  3.000
 7P7  H2   C6   C7   107.77  3.000
 7P7  H3   C6   C5   110.60  3.000
 7P7  H2   C6   C5   109.00  3.000
 7P7  C7   C6   C5   112.40  3.000
 7P7  C3   S    C2    91.54  3.000
 7P7  H4   N1   C4   110.88  3.000
 7P7  H6   C7   H5   108.46  3.000
 7P7  H6   C7   S1   106.27  3.000
 7P7  H5   C7   S1   106.82  3.000
 7P7  H6   C7   C6   112.10  3.000
 7P7  H5   C7   C6   111.76  3.000
 7P7  S1   C7   C6   111.12  3.000
 7P7  H8   C8   H7   108.38  3.000
 7P7  H8   C8   S1   106.89  3.000
 7P7  H7   C8   S1   106.31  3.000
 7P7  H8   C8   C9   111.97  3.000
 7P7  H7   C8   C9   112.17  3.000
 7P7  S1   C8   C9   110.82  3.000
 7P7  H9   N2   C19  116.95  3.000
 7P7  H9   N2   C18  118.45  3.000
 7P7  C19  N2   C18  124.51  3.000
 7P7  H10  N    C5   115.32  3.000
 7P7  H10  N    C4   117.19  3.000
 7P7  C5   N    C4   121.64  3.000
 7P7  N5   C    O    121.10  3.000
 7P7  N5   C    C1   114.16  3.000
 7P7  O    C    C1   124.75  3.000
 7P7  H11  C10  C3   123.79  3.000
 7P7  H11  C10  C1   123.77  3.000
 7P7  C3   C10  C1   112.44  3.000
 7P7  C40  C11  C12  121.39  3.000
 7P7  C12  C11  C2   123.46  3.000
 7P7  C40  C11  C2   115.16  3.000
 7P7  C39  C12  C13  118.94  3.000
 7P7  C13  C12  C11  119.81  3.000
 7P7  C39  C12  C11  121.24  3.000
 7P7  H12  C13  C14  120.30  3.000
 7P7  H12  C13  C12  118.66  3.000
 7P7  C14  C13  C12  121.04  3.000
 7P7  O3   C14  C16  115.53  3.000
 7P7  O3   C14  C13  124.92  3.000
 7P7  C16  C14  C13  119.55  3.000
 7P7  H15  C15  H14  108.82  3.000
 7P7  H15  C15  H13  108.81  3.000
 7P7  H14  C15  H13  108.87  3.000
 7P7  H15  C15  O3   111.92  3.000
 7P7  H14  C15  O3   111.85  3.000
 7P7  H13  C15  O3   106.47  3.000
 7P7  O4   C16  C38  125.34  3.000
 7P7  O4   C16  C14  115.36  3.000
 7P7  C38  C16  C14  119.30  3.000
 7P7  H17  C17  H16  107.27  3.000
 7P7  H17  C17  O4   111.35  3.000
 7P7  H16  C17  O4   111.54  3.000
 7P7  H17  C17  C18  110.84  3.000
 7P7  H16  C17  C18  108.36  3.000
 7P7  O4   C17  C18  107.47  3.000
 7P7  O10  C18  C17  121.84  3.000
 7P7  O10  C18  N2   124.68  3.000
 7P7  C17  C18  N2   113.44  3.000
 7P7  H19  C19  H18  106.92  3.000
 7P7  H19  C19  C20  109.73  3.000
 7P7  H18  C19  C20  110.21  3.000
 7P7  H19  C19  N2   109.91  3.000
 7P7  H18  C19  N2   108.32  3.000
 7P7  C20  C19  N2   111.62  3.000
 7P7  H21  C20  H20  106.63  3.000
 7P7  H21  C20  C21  110.04  3.000
 7P7  H20  C20  C21  109.25  3.000
 7P7  H21  C20  C19  109.43  3.000
 7P7  H20  C20  C19  109.69  3.000
 7P7  C21  C20  C19  111.67  3.000
 7P7  H23  C21  H22  106.16  3.000
 7P7  H23  C21  C22  109.28  3.000
 7P7  H22  C21  C22  109.51  3.000
 7P7  H23  C21  C20  109.41  3.000
 7P7  H22  C21  C20  109.46  3.000
 7P7  C22  C21  C20  112.81  3.000
 7P7  H25  C22  H24  106.21  3.000
 7P7  H25  C22  C23  109.73  3.000
 7P7  H24  C22  C23  109.48  3.000
 7P7  H25  C22  C21  109.43  3.000
 7P7  H24  C22  C21  109.38  3.000
 7P7  C23  C22  C21  112.42  3.000
 7P7  H27  C23  H26  107.06  3.000
 7P7  H27  C23  C24  109.44  3.000
 7P7  H26  C23  C24  109.67  3.000
 7P7  H27  C23  C22  109.61  3.000
 7P7  H26  C23  C22  109.70  3.000
 7P7  C24  C23  C22  111.26  3.000
 7P7  H29  C24  H28  107.88  3.000
 7P7  H29  C24  O5   110.00  3.000
 7P7  H28  C24  O5   109.81  3.000
 7P7  H29  C24  C23  110.56  3.000
 7P7  H28  C24  C23  110.49  3.000
 7P7  O5   C24  C23  108.10  3.000
 7P7  O5   C25  C36  118.36  3.000
 7P7  C36  C25  C26  116.65  3.000
 7P7  O5   C25  C26  125.00  3.000
 7P7  H30  C26  C27  118.29  3.000
 7P7  H30  C26  C25  120.62  3.000
 7P7  C27  C26  C25  121.08  3.000
 7P7  H31  C27  C28  119.61  3.000
 7P7  H31  C27  C26  118.36  3.000
 7P7  C28  C27  C26  122.03  3.000
 7P7  H32  C28  C29  122.15  3.000
 7P7  H32  C28  C27  121.60  3.000
 7P7  C29  C28  C27  116.26  3.000
 7P7  C36  C29  C30  107.93  3.000
 7P7  C30  C29  C28  129.25  3.000
 7P7  C36  C29  C28  122.82  3.000
 7P7  O8   C30  N3   125.42  3.000
 7P7  O8   C30  C29  128.67  3.000
 7P7  N3   C30  C29  105.91  3.000
 7P7  H33  C31  N3   105.99  3.000
 7P7  H33  C31  C35  108.32  3.000
 7P7  N3   C31  C35  114.20  3.000
 7P7  H33  C31  C32  105.01  3.000
 7P7  C35  C31  C32  112.98  3.000
 7P7  N3   C31  C32  109.68  3.000
 7P7  O7   C32  N4   121.54  3.000
 7P7  N4   C32  C31  116.67  3.000
 7P7  O7   C32  C31  121.70  3.000
 7P7  O6   C33  N4   119.81  3.000
 7P7  O6   C33  C34  124.09  3.000
 7P7  N4   C33  C34  116.10  3.000
 7P7  H35  C34  H34  106.30  3.000
 7P7  H35  C34  C35  111.03  3.000
 7P7  H34  C34  C35  111.57  3.000
 7P7  H35  C34  C33  108.06  3.000
 7P7  H34  C34  C33  107.78  3.000
 7P7  C35  C34  C33  111.85  3.000
 7P7  H37  C35  H36  106.50  3.000
 7P7  H37  C35  C34  110.75  3.000
 7P7  H36  C35  C34  109.32  3.000
 7P7  H37  C35  C31  109.76  3.000
 7P7  H36  C35  C31  107.76  3.000
 7P7  C34  C35  C31  112.52  3.000
 7P7  C37  C36  C29  108.22  3.000
 7P7  C37  C36  C25  130.62  3.000
 7P7  C29  C36  C25  121.16  3.000
 7P7  O9   C37  N3   123.99  3.000
 7P7  N3   C37  C36  105.97  3.000
 7P7  O9   C37  C36  130.03  3.000
 7P7  H38  C38  C39  118.45  3.000
 7P7  H38  C38  C16  120.90  3.000
 7P7  C39  C38  C16  120.64  3.000
 7P7  H39  C39  C38  118.71  3.000
 7P7  H39  C39  C12  120.73  3.000
 7P7  C38  C39  C12  120.52  3.000
 7P7  H40  C40  N5   115.41  3.000
 7P7  H40  C40  C11  120.59  3.000
 7P7  N5   C40  C11  124.00  3.000
 7P7  H45  C9   H44  107.12  3.000
 7P7  H45  C9   C8   107.70  3.000
 7P7  H44  C9   C8   109.94  3.000
 7P7  H45  C9   C5   109.07  3.000
 7P7  H44  C9   C5   109.93  3.000
 7P7  C8   C9   C5   112.88  3.000
 7P7  C37  N3   C31  125.33  3.000
 7P7  C31  N3   C30  122.70  3.000
 7P7  C37  N3   C30  111.97  3.000
 7P7  H46  N4   C33  115.70  3.000
 7P7  H46  N4   C32  115.64  3.000
 7P7  C33  N4   C32  127.71  3.000
 7P7  C41  N5   C40  119.54  3.000
 7P7  C40  N5   C    123.43  3.000
 7P7  C41  N5   C    117.02  3.000
 7P7  C15  O3   C14  118.28  3.000
 7P7  C17  O4   C16  118.02  3.000
 7P7  C25  O5   C24  119.35  3.000
 7P7  C8   S1   C7   101.15  3.000
 7P7  C7   S1   O2   109.75  3.000
 7P7  C8   S1   O2   109.76  3.000
 7P7  C7   S1   O1   108.33  3.000
 7P7  C8   S1   O1   108.46  3.000
 7P7  O2   S1   O1   118.04  3.000
 7P7  H43  C41  H42  108.82  3.000
 7P7  H43  C41  H41  108.84  3.000
 7P7  H42  C41  H41  108.95  3.000
 7P7  H43  C41  N5   110.60  3.000
 7P7  H42  C41  N5   108.99  3.000
 7P7  H41  C41  N5   110.61  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
 7P7  CONST_01  S    C3   C10  C1      0.00   0.0  0
 7P7  CONST_02  C3   S    C2   C1      0.00   0.0  0
 7P7  CONST_03  C3   C10  C1   C2      0.00   0.0  0
 7P7  CONST_04  C10  C3   S    C2      0.00   0.0  0
 7P7  CONST_05  C10  C1   C2   S       0.00   0.0  0
 7P7  CONST_06  C16  C38  C39  C12     0.00   0.0  0
 7P7  CONST_07  C16  C14  C13  C12     0.00   0.0  0
 7P7  CONST_08  C38  C39  C12  C13     0.00   0.0  0
 7P7  CONST_09  C38  C16  C14  C13     0.00   0.0  0
 7P7  CONST_10  C39  C12  C13  C14     0.00   0.0  0
 7P7  CONST_11  C39  C38  C16  C14     0.00   0.0  0
 7P7  CONST_12  C28  C27  C26  C25     0.00   0.0  0
 7P7  CONST_13  C28  C29  C36  C25     0.00   0.0  0
 7P7  CONST_14  C29  C28  C27  C26     0.00   0.0  0
 7P7  CONST_15  C29  C36  C25  C26     0.00   0.0  0
 7P7  CONST_16  C36  C25  C26  C27     0.00   0.0  0
 7P7  CONST_17  C36  C29  C28  C27     0.00   0.0  0
 7P7  CONST_18  C38  C39  C12  C11   180.00   0.0  0
 7P7  CONST_19  C14  C13  C12  C11   180.00   0.0  0
 7P7  CONST_20  C40  N5   C    C1      0.00   0.0  0
 7P7  CONST_21  C37  N3   C30  C29     0.00   0.0  0
 7P7  CONST_22  C31  N3   C30  C29   180.00   0.0  0
 7P7  CONST_24  C4   C3   C10  C1    180.00   0.0  0
 7P7  CONST_25  C4   C3   S    C2    180.00   0.0  0
 7P7  CONST_26  O3   C14  C13  C12   180.00   0.0  0
 7P7  CONST_27  O4   C16  C14  C13   180.00   0.0  0
 7P7  CONST_28  O5   C25  C26  C27   180.00   0.0  0
 7P7  CONST_29  O5   C25  C36  C29   180.00   0.0  0
 7P7  CONST_30  O5   C25  C36  C37     0.00   0.0  0
 7P7  CONST_31  O3   C14  C16  C38   180.00   0.0  0
 7P7  CONST_32  O4   C16  C38  C39   180.00   0.0  0
 7P7  CONST_33  C41  N5   C    C1    180.00   0.0  0
 7P7  CONST_34  C40  N5   C    O     180.00   0.0  0
 7P7  CONST_35  O8   C30  N3   C31     0.00   0.0  0
 7P7  CONST_36  O7   C32  N4   C33   180.00   0.0  0
 7P7  CONST_37  O8   C30  N3   C37   180.00   0.0  0
 7P7  CONST_38  H11  C10  C1   C2    180.00   0.0  0
 7P7  CONST_39  H39  C39  C12  C11     0.00   0.0  0
 7P7  CONST_40  H12  C13  C12  C11     0.00   0.0  0
 7P7  CONST_41  H38  C38  C39  C12   180.00   0.0  0
 7P7  CONST_42  H31  C27  C26  C25   180.00   0.0  0
 7P7  CONST_43  H32  C28  C27  C26   180.00   0.0  0
 7P7  CONST_44  H30  C26  C27  C28   180.00   0.0  0
 7P7  CONST_45  H46  N4   C32  C31   180.00   0.0  0
 7P7  CONST_46  C5   N    C4   C3    180.00   0.0  0
 7P7  CONST_47  C41  N5   C    O       0.00   0.0  0
 7P7  CONST_48  N1   C4   N    C5      0.00   0.0  0
 7P7  CONST_50  H4   N1   C4   C3      0.00   0.0  0
 7P7  CONST_51  C19  N2   C18  C17   180.00   0.0  0
 7P7  CONST_52  O10  C18  N2   C19     0.00   0.0  0
 7P7  CONST_53  H9   N2   C18  C17     0.00   0.0  0
 7P7  Var_01    C39  C12  C11  C2    -49.51  30.0  2
 7P7  Var_02    S1   C8   C9   C5     59.87  30.0  1
 7P7  Var_03    S1   C7   C6   C5    -60.27  30.0  1
 7P7  Var_04    C8   S1   C7   C6     54.50  30.0  1
 7P7  Var_05    C9   C8   S1   C7    -54.09  30.0  1
 7P7  Var_06    C33  C34  C35  C31    53.00  30.0  1
 7P7  Var_07    C34  C33  N4   C32    -8.29  30.0  1
 7P7  Var_08    N4   C33  C34  C35   -27.50  30.0  1
 7P7  Var_09    N    C4   C3   S      27.19  30.0  2
 7P7  Var_10    C16  C14  O3   C15   179.93  30.0  1
 7P7  Var_11    C38  C16  O4   C17    -2.88  30.0  2
 7P7  Var_12    C26  C25  O5   C24     1.91  30.0  2
 7P7  Var_13    H41  C41  N5   C      61.40  30.0  3
 7P7  Var_14    C18  C17  O4   C16  -179.78  30.0  3
 7P7  Var_15    H13  C15  O3   C14   179.38  30.0  3
 7P7  Var_16    H28  C24  O5   C25    57.60  30.0  1
 7P7  Var_17    O4   C17  C18  N2    156.58  30.0  1
 7P7  Var_18    C21  C20  C19  N2   -177.26  30.0  3
 7P7  Var_19    C20  C19  N2   C18  -139.59  30.0  3
 7P7  Var_20    C22  C21  C20  C19   179.32  30.0  3
 7P7  Var_21    C23  C22  C21  C20  -179.08  30.0  2
 7P7  Var_22    C24  C23  C22  C21   179.20  30.0  3
 7P7  Var_23    O5   C24  C23  C22  -179.13  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
 7P7  chir_01  C5   C9  C6   N    positiv
 7P7  chir_02  C31  N3  C32  C35  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
 7P7  plan-1  C11  0.020
 7P7  plan-1  C12  0.020
 7P7  plan-1  C13  0.020
 7P7  plan-1  C14  0.020
 7P7  plan-1  C16  0.020
 7P7  plan-1  C38  0.020
 7P7  plan-1  C39  0.020
 7P7  plan-1  O3   0.020
 7P7  plan-1  O4   0.020
 7P7  plan-1  H12  0.020
 7P7  plan-1  H38  0.020
 7P7  plan-1  H39  0.020
 7P7  plan-2  C31  0.020
 7P7  plan-2  C32  0.020
 7P7  plan-2  C33  0.020
 7P7  plan-2  N4   0.020
 7P7  plan-2  O7   0.020
 7P7  plan-2  H46  0.020
 7P7  plan-3  N2   0.020
 7P7  plan-3  C17  0.020
 7P7  plan-3  C18  0.020
 7P7  plan-3  C19  0.020
 7P7  plan-3  O10  0.020
 7P7  plan-3  H9   0.020
 7P7  plan-4  C1   0.020
 7P7  plan-4  C2   0.020
 7P7  plan-4  C3   0.020
 7P7  plan-4  C4   0.020
 7P7  plan-4  S    0.020
 7P7  plan-4  C    0.020
 7P7  plan-4  O    0.020
 7P7  plan-4  C10  0.020
 7P7  plan-4  C11  0.020
 7P7  plan-4  C12  0.020
 7P7  plan-4  C40  0.020
 7P7  plan-4  N5   0.020
 7P7  plan-4  H11  0.020
 7P7  plan-4  H40  0.020
 7P7  plan-4  C41  0.020
 7P7  plan-5  C25  0.020
 7P7  plan-5  C26  0.020
 7P7  plan-5  C27  0.020
 7P7  plan-5  C28  0.020
 7P7  plan-5  C29  0.020
 7P7  plan-5  C30  0.020
 7P7  plan-5  C31  0.020
 7P7  plan-5  C36  0.020
 7P7  plan-5  C37  0.020
 7P7  plan-5  N3   0.020
 7P7  plan-5  O5   0.020
 7P7  plan-5  O8   0.020
 7P7  plan-5  O9   0.020
 7P7  plan-5  H30  0.020
 7P7  plan-5  H31  0.020
 7P7  plan-5  H32  0.020
 7P7  plan-6  C33  0.020
 7P7  plan-6  C34  0.020
 7P7  plan-6  N4   0.020
 7P7  plan-6  O6   0.020
 7P7  plan-7  C3   0.020
 7P7  plan-7  C4   0.020
 7P7  plan-7  C5   0.020
 7P7  plan-7  N1   0.020
 7P7  plan-7  N    0.020
 7P7  plan-7  H4   0.020
 7P7  plan-7  H10  0.020

