# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 13:40:16 2022
#   Inital geometry file: a 261 line input string
#   Ligand name: (4~{S},7~{S},13~{R},22~{R})-13-ethyl-4-(1~{H}-indol-3-ylmethyl)-7-[(4-methoxy-1~{H}-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)c6csc(n6)[C@@H](C)NC(=O)CN(C)C(=O)C(=C)NC1=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
 1I7  1I7  "Argyrin B"  peptide  106  60  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1I7
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
 1I7  N12   N  NR15  0  -0.683  232.5705  164.9384  243.0556
 1I7  C20   C  CH1   0  -0.160  231.9199  166.9016  239.0126
 1I7  C21   C  CH2   0  -0.594  232.8247  167.2531  240.2085
 1I7  C22   C  CH1   0  -0.203  228.2648  167.8563  238.6987
 1I7  C24   C  CR5   0   0.030  232.5061  166.5318  241.4811
 1I7  C26   C  CR56  0  -0.090  231.5638  166.8563  242.5177
 1I7  C28   C  CR56  0  -0.014  227.9417  164.6247  240.5187
 1I7  C23   C  CH2   0  -0.554  227.6282  167.1472  239.9129
 1I7  C25   C  CR5   0  -0.014  227.3912  165.6836  239.7234
 1I7  C27   C  C     0   0.576  229.6084  167.2372  238.3287
 1I7  C29   C  CR56  0   0.373  231.6372  165.8318  243.4842
 1I7  C30   C  C     0   0.524  232.0562  165.4175  238.6872
 1I7  C31   C  CR15  0  -0.070  233.0896  165.3561  241.8671
 1I7  C32   C  CR56  0   0.362  227.4321  163.4084  240.0056
 1I7  C33   C  CR15  0  -0.075  226.5847  165.0732  238.7992
 1I7  C34   C  CR6   0   0.301  230.6584  167.9120  242.7401
 1I7  C35   C  CR16  0  -0.331  230.8551  165.8163  244.6422
 1I7  C36   C  CR16  0  -0.360  228.7991  164.5871  241.6269
 1I7  C37   C  CR16  0  -0.406  229.8744  167.9080  243.8787
 1I7  C38   C  CR16  0  -0.308  227.7621  162.1724  240.5607
 1I7  C39   C  C     0   0.525  226.3096  168.5439  237.4024
 1I7  C40   C  CH2   0  -0.411  231.1220  163.1846  239.0030
 1I7  C41   C  CR16  0  -0.262  229.9816  166.8647  244.8163
 1I7  C42   C  CR16  0  -0.277  229.1298  163.3633  242.1765
 1I7  C43   C  CR16  0  -0.281  228.6136  162.1670  241.6486
 1I7  C44   C  CR5   0   0.218  225.5181  168.2320  236.1846
 1I7  C45   C  CH1   0  -0.233  229.5745  163.2927  235.5210
 1I7  C46   C  C     0   0.533  230.5650  162.6826  237.6792
 1I7  C47   C  CH2   0  -0.447  229.8704  164.4192  234.5395
 1I7  C48   C  CH1   0  -0.177  225.2391  166.0772  233.2561
 1I7  C49   C  CR5   0   0.073  225.0898  167.1080  234.3453
 1I7  C50   C  CR15  0  -0.521  224.3400  168.8365  235.8686
 1I7  C51   C  C     0   0.619  228.0776  163.0097  235.6258
 1I7  C52   C  CH3   0  -0.443  229.7318  169.9658  241.9550
 1I7  C53   C  CH3   0  -0.666  231.3622  164.6581  234.3619
 1I7  C54   C  CH3   0  -0.664  226.6324  166.1220  232.6451
 1I7  C55   C  CH2   0  -0.423  223.5803  162.8667  234.4727
 1I7  C56   C  C     0   0.529  223.7297  164.2347  233.8172
 1I7  C57   C  C     0   0.226  226.4971  161.2588  236.2774
 1I7  C58   C  C     0   0.524  225.2930  162.1282  236.0039
 1I7  C60   C  C2    0  -0.599  226.3064  160.0642  236.8309
 1I7  N10   N  NH1   0  -0.680  230.5581  167.3150  239.2704
 1I7  N11   N  NH1   0  -0.659  227.4193  167.8041  237.5371
 1I7  N13   N  NR15  0  -0.711  226.6155  163.7199  238.9621
 1I7  N14   N  NH1   0  -0.640  231.1105  164.6070  239.1870
 1I7  N15   N  NH1   0  -0.643  230.0672  163.6067  236.8462
 1I7  N16   N  N     0  -0.406  225.9277  167.2638  235.3158
 1I7  N17   N  NH1   0  -0.646  224.9621  164.7606  233.7935
 1I7  N18   N  NH1   0  -0.691  227.7726  161.7472  235.9986
 1I7  N19   N  NT    0  -0.444  224.8029  162.1493  234.7531
 1I7  O02   O  O     0  -0.482  229.7936  166.6863  237.2509
 1I7  O03   O  O2    0  -0.504  230.6139  168.8705  241.7854
 1I7  O04   O  O     0  -0.474  233.0054  165.0160  238.0329
 1I7  O05   O  O     0  -0.475  225.9437  169.3942  238.2010
 1I7  O06   O  O     0  -0.496  230.5873  161.4846  237.4278
 1I7  O07   O  O     0  -0.474  227.2327  163.8657  235.4246
 1I7  O08   O  O     0  -0.485  222.7441  164.7860  233.3526
 1I7  O09   O  O     0  -0.473  224.7554  162.6998  236.9444
 1I7  S01   S  S2    0   0.288  223.7206  168.1567  234.4339
 1I7  H121  H  HNR5  0   0.410  232.8481  164.1051  243.5478
 1I7  H201  H  HCH1  0   0.287  232.3076  167.4353  238.1392
 1I7  H212  H  HCH2  0   0.277  233.8463  167.0174  239.9060
 1I7  H211  H  HCH2  0   0.275  232.7959  168.3348  240.3478
 1I7  H221  H  HCH1  0   0.297  228.4363  168.9026  238.9736
 1I7  H231  H  HCH2  0   0.263  228.2608  167.3039  240.7886
 1I7  H232  H  HCH2  0   0.272  226.6954  167.6688  240.1362
 1I7  H311  H  HCR5  0   0.284  233.8536  164.7811  241.3666
 1I7  H331  H  HCR5  0   0.275  225.9671  165.5046  238.0276
 1I7  H351  H  HCR6  0   0.258  230.9342  165.0145  245.3645
 1I7  H361  H  HCR6  0   0.262  229.2038  165.4999  242.0485
 1I7  H371  H  HCR6  0   0.275  229.1681  168.7034  244.0730
 1I7  H381  H  HCR6  0   0.257  227.3634  161.2509  240.1552
 1I7  H402  H  HCH2  0   0.302  230.5284  162.7323  239.7988
 1I7  H401  H  HCH2  0   0.283  232.1338  162.7868  239.1010
 1I7  H411  H  HCR6  0   0.252  229.3534  166.8962  245.6969
 1I7  H421  H  HCR6  0   0.245  229.7944  163.3226  243.0302
 1I7  H431  H  HCR6  0   0.248  228.8892  161.2240  242.1025
 1I7  H451  H  HCH1  0   0.285  230.0838  162.3877  235.1792
 1I7  H472  H  HCH2  0   0.242  229.3773  165.3371  234.8642
 1I7  H471  H  HCH2  0   0.247  229.4243  164.1537  233.5785
 1I7  H481  H  HCH1  0   0.280  224.5040  166.2812  232.4773
 1I7  H501  H  HCR5  0   0.314  223.8255  169.6195  236.4028
 1I7  H523  H  HCH3  0   0.262  229.8643  170.6032  241.0845
 1I7  H522  H  HCH3  0   0.234  228.6895  169.6414  242.0026
 1I7  H521  H  HCH3  0   0.241  229.9709  170.5358  242.8553
 1I7  H532  H  HCH3  0   0.237  231.5352  165.4384  233.6213
 1I7  H533  H  HCH3  0   0.226  231.8389  164.9756  235.2891
 1I7  H531  H  HCH3  0   0.224  231.8703  163.7561  234.0174
 1I7  H543  H  HCH3  0   0.247  226.8270  167.1063  232.2219
 1I7  H542  H  HCH3  0   0.246  227.3987  165.9141  233.3902
 1I7  H541  H  HCH3  0   0.250  226.7127  165.3846  231.8474
 1I7  H552  H  HCH2  0   0.302  223.0146  163.0059  235.3939
 1I7  H551  H  HCH2  0   0.291  222.9598  162.2586  233.8112
 1I7  H592  H  HCH3  0   0.275  226.3114  160.9406  233.9137
 1I7  H593  H  HCH3  0   0.259  224.7002  160.7076  233.2399
 1I7  H591  H  HCH3  0   0.252  225.6357  162.1525  232.8301
 1I7  H602  H  H     0   0.271  227.1346  159.4175  237.0916
 1I7  H2    H  H     0   0.272  225.3090  159.6989  237.0261
 1I7  H101  H  HNH1  0   0.440  230.3975  167.8998  240.0824
 1I7  H111  H  HNH1  0   0.408  227.6403  167.1306  236.8165
 1I7  H131  H  HNR5  0   0.420  226.0404  163.0846  238.4198
 1I7  H141  H  HNH1  0   0.431  230.3997  164.9944  239.7876
 1I7  H151  H  HNH1  0   0.434  230.0186  164.5744  237.1412
 1I7  H171  H  HNH1  0   0.443  225.7140  164.3106  234.3033
 1I7  H181  H  HNH1  0   0.421  228.5453  161.1287  236.2142
 1I7  C59   C  CH3   0  -0.531  225.3970  161.4506  233.6294

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
 1I7  C54  C48   single    1.522  0.020  1.522
 1I7  C48  N17   single    1.449  0.020  1.449
 1I7  C48  C49   single    1.507  0.020  1.507
 1I7  O08  C56   double    1.221  0.020  1.221
 1I7  C59  N19   single    1.450  0.020  1.450
 1I7  C56  N17   single    1.340  0.020  1.340
 1I7  C56  C55   single    1.524  0.020  1.524
 1I7  S01  C49   aromatic  1.727  0.020  1.727
 1I7  S01  C50   aromatic  1.704  0.020  1.704
 1I7  C49  N16   aromatic  1.292  0.020  1.292
 1I7  C47  C53   single    1.521  0.020  1.521
 1I7  C47  C45   single    1.523  0.020  1.523
 1I7  C55  N19   single    1.445  0.020  1.445
 1I7  O07  C51   double    1.219  0.020  1.219
 1I7  N19  C58   single    1.344  0.020  1.344
 1I7  N16  C44   aromatic  1.364  0.020  1.364
 1I7  C50  C44   aromatic  1.361  0.020  1.361
 1I7  C45  C51   single    1.527  0.020  1.527
 1I7  C45  N15   single    1.448  0.020  1.448
 1I7  C51  N18   single    1.351  0.020  1.351
 1I7  C44  C39   single    1.486  0.020  1.486
 1I7  C58  C57   single    1.510  0.020  1.510
 1I7  C58  O09   double    1.225  0.020  1.225
 1I7  N18  C57   single    1.394  0.020  1.394
 1I7  C57  C60   double    1.330  0.020  1.330
 1I7  N15  C46   single    1.340  0.020  1.340
 1I7  C39  O05   double    1.223  0.020  1.223
 1I7  C39  N11   single    1.341  0.020  1.341
 1I7  O06  C46   double    1.224  0.020  1.224
 1I7  O02  C27   double    1.224  0.020  1.224
 1I7  C46  C40   single    1.521  0.020  1.521
 1I7  N11  C22   single    1.438  0.020  1.438
 1I7  C27  C22   single    1.525  0.020  1.525
 1I7  C27  N10   single    1.340  0.020  1.340
 1I7  C22  C23   single    1.544  0.020  1.544
 1I7  C33  N13   aromatic  1.363  0.020  1.363
 1I7  C33  C25   aromatic  1.370  0.020  1.370
 1I7  C40  N14   single    1.434  0.020  1.434
 1I7  N14  C30   single    1.342  0.020  1.342
 1I7  N13  C32   aromatic  1.361  0.020  1.361
 1I7  O04  C30   double    1.221  0.020  1.221
 1I7  C30  C20   single    1.525  0.020  1.525
 1I7  C20  N10   single    1.446  0.020  1.446
 1I7  C20  C21   single    1.540  0.020  1.540
 1I7  C25  C23   single    1.495  0.020  1.495
 1I7  C25  C28   aromatic  1.434  0.020  1.434
 1I7  C32  C28   aromatic  1.415  0.020  1.415
 1I7  C32  C38   aromatic  1.395  0.020  1.395
 1I7  C21  C24   single    1.497  0.020  1.497
 1I7  C28  C36   aromatic  1.402  0.020  1.402
 1I7  C38  C43   aromatic  1.381  0.020  1.381
 1I7  C36  C42   aromatic  1.382  0.020  1.382
 1I7  C52  O03   single    1.417  0.020  1.417
 1I7  C43  C42   aromatic  1.406  0.020  1.406
 1I7  C24  C31   aromatic  1.368  0.020  1.368
 1I7  C24  C26   aromatic  1.438  0.020  1.438
 1I7  O03  C34   single    1.354  0.020  1.354
 1I7  C31  N12   aromatic  1.363  0.020  1.363
 1I7  C26  C34   aromatic  1.408  0.020  1.408
 1I7  C26  C29   aromatic  1.410  0.020  1.410
 1I7  C34  C37   aromatic  1.382  0.020  1.382
 1I7  N12  C29   aromatic  1.361  0.020  1.361
 1I7  C29  C35   aromatic  1.398  0.020  1.398
 1I7  C37  C41   aromatic  1.407  0.020  1.407
 1I7  C35  C41   aromatic  1.376  0.020  1.376
 1I7  N12  H121  single    0.860  0.020  1.020
 1I7  C20  H201  single    0.970  0.020  1.090
 1I7  C21  H212  single    0.970  0.020  1.090
 1I7  C21  H211  single    0.970  0.020  1.090
 1I7  C22  H221  single    0.970  0.020  1.090
 1I7  C23  H231  single    0.970  0.020  1.090
 1I7  C23  H232  single    0.970  0.020  1.090
 1I7  C31  H311  single    0.930  0.020  1.080
 1I7  C33  H331  single    0.930  0.020  1.080
 1I7  C35  H351  single    0.930  0.020  1.080
 1I7  C36  H361  single    0.930  0.020  1.080
 1I7  C37  H371  single    0.930  0.020  1.080
 1I7  C38  H381  single    0.930  0.020  1.080
 1I7  C40  H402  single    0.970  0.020  1.090
 1I7  C40  H401  single    0.970  0.020  1.090
 1I7  C41  H411  single    0.930  0.020  1.080
 1I7  C42  H421  single    0.930  0.020  1.080
 1I7  C43  H431  single    0.930  0.020  1.080
 1I7  C45  H451  single    0.970  0.020  1.090
 1I7  C47  H472  single    0.970  0.020  1.090
 1I7  C47  H471  single    0.970  0.020  1.090
 1I7  C48  H481  single    0.970  0.020  1.090
 1I7  C50  H501  single    0.930  0.020  1.080
 1I7  C52  H523  single    0.970  0.020  1.090
 1I7  C52  H522  single    0.970  0.020  1.090
 1I7  C52  H521  single    0.970  0.020  1.090
 1I7  C53  H532  single    0.970  0.020  1.090
 1I7  C53  H533  single    0.970  0.020  1.090
 1I7  C53  H531  single    0.970  0.020  1.090
 1I7  C54  H543  single    0.970  0.020  1.090
 1I7  C54  H542  single    0.970  0.020  1.090
 1I7  C54  H541  single    0.970  0.020  1.090
 1I7  C55  H552  single    0.970  0.020  1.090
 1I7  C55  H551  single    0.970  0.020  1.090
 1I7  C59  H592  single    0.970  0.020  1.090
 1I7  C59  H593  single    0.970  0.020  1.090
 1I7  C59  H591  single    0.970  0.020  1.090
 1I7  C60  H602  single    0.930  0.020  1.080
 1I7  C60  H2    single    0.930  0.020  1.080
 1I7  N10  H101  single    0.860  0.020  1.020
 1I7  N11  H111  single    0.860  0.020  1.020
 1I7  N13  H131  single    0.860  0.020  1.020
 1I7  N14  H141  single    0.860  0.020  1.020
 1I7  N15  H151  single    0.860  0.020  1.020
 1I7  N17  H171  single    0.860  0.020  1.020
 1I7  N18  H181  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
 1I7  H121  N12  C31   125.11  3.000
 1I7  H121  N12  C29   125.33  3.000
 1I7  C31   N12  C29   109.55  3.000
 1I7  H201  C20  N10   109.65  3.000
 1I7  H201  C20  C30   105.82  3.000
 1I7  N10   C20  C30   113.59  3.000
 1I7  H201  C20  C21   107.47  3.000
 1I7  N10   C20  C21   110.46  3.000
 1I7  C30   C20  C21   109.58  3.000
 1I7  H211  C21  H212  105.92  3.000
 1I7  H211  C21  C24   111.31  3.000
 1I7  H212  C21  C24   109.32  3.000
 1I7  H211  C21  C20   108.05  3.000
 1I7  H212  C21  C20   106.58  3.000
 1I7  C24   C21  C20   115.16  3.000
 1I7  H221  C22  N11   109.24  3.000
 1I7  H221  C22  C27   108.11  3.000
 1I7  N11   C22  C27   107.90  3.000
 1I7  H221  C22  C23   107.81  3.000
 1I7  C27   C22  C23   111.58  3.000
 1I7  N11   C22  C23   112.11  3.000
 1I7  C31   C24  C26   105.66  3.000
 1I7  C26   C24  C21   130.05  3.000
 1I7  C31   C24  C21   124.27  3.000
 1I7  C34   C26  C29   118.02  3.000
 1I7  C29   C26  C24   107.21  3.000
 1I7  C34   C26  C24   134.77  3.000
 1I7  C36   C28  C32   118.95  3.000
 1I7  C36   C28  C25   133.87  3.000
 1I7  C32   C28  C25   107.17  3.000
 1I7  H232  C23  H231  105.22  3.000
 1I7  H232  C23  C25   110.99  3.000
 1I7  H231  C23  C25   109.52  3.000
 1I7  H232  C23  C22   107.09  3.000
 1I7  H231  C23  C22   109.03  3.000
 1I7  C25   C23  C22   114.54  3.000
 1I7  C33   C25  C23   127.96  3.000
 1I7  C23   C25  C28   126.28  3.000
 1I7  C33   C25  C28   105.73  3.000
 1I7  O02   C27  N10   122.52  3.000
 1I7  N10   C27  C22   115.49  3.000
 1I7  O02   C27  C22   121.97  3.000
 1I7  C35   C29  C26   123.15  3.000
 1I7  C35   C29  N12   129.59  3.000
 1I7  C26   C29  N12   107.26  3.000
 1I7  O04   C30  N14   123.29  3.000
 1I7  O04   C30  C20   120.25  3.000
 1I7  N14   C30  C20   116.44  3.000
 1I7  H311  C31  C24   128.97  3.000
 1I7  H311  C31  N12   120.72  3.000
 1I7  C24   C31  N12   110.31  3.000
 1I7  N13   C32  C38   130.53  3.000
 1I7  C38   C32  C28   122.16  3.000
 1I7  N13   C32  C28   107.30  3.000
 1I7  H331  C33  N13   119.70  3.000
 1I7  H331  C33  C25   129.90  3.000
 1I7  N13   C33  C25   110.39  3.000
 1I7  O03   C34  C37   124.35  3.000
 1I7  C37   C34  C26   119.51  3.000
 1I7  O03   C34  C26   116.14  3.000
 1I7  H351  C35  C41   121.78  3.000
 1I7  H351  C35  C29   121.36  3.000
 1I7  C41   C35  C29   116.86  3.000
 1I7  H361  C36  C42   120.12  3.000
 1I7  H361  C36  C28   120.89  3.000
 1I7  C42   C36  C28   118.99  3.000
 1I7  H371  C37  C41   118.40  3.000
 1I7  H371  C37  C34   121.09  3.000
 1I7  C41   C37  C34   120.51  3.000
 1I7  H381  C38  C43   121.23  3.000
 1I7  H381  C38  C32   121.20  3.000
 1I7  C43   C38  C32   117.56  3.000
 1I7  O05   C39  N11   124.47  3.000
 1I7  N11   C39  C44   114.06  3.000
 1I7  O05   C39  C44   121.47  3.000
 1I7  H401  C40  H402  106.73  3.000
 1I7  H401  C40  N14   110.93  3.000
 1I7  H402  C40  N14   108.25  3.000
 1I7  H401  C40  C46   107.29  3.000
 1I7  H402  C40  C46   107.38  3.000
 1I7  N14   C40  C46   115.85  3.000
 1I7  H411  C41  C37   118.46  3.000
 1I7  H411  C41  C35   119.58  3.000
 1I7  C37   C41  C35   121.96  3.000
 1I7  H421  C42  C43   119.31  3.000
 1I7  H421  C42  C36   119.59  3.000
 1I7  C43   C42  C36   121.09  3.000
 1I7  H431  C43  C42   119.37  3.000
 1I7  H431  C43  C38   119.38  3.000
 1I7  C42   C43  C38   121.25  3.000
 1I7  N16   C44  C50   115.30  3.000
 1I7  C50   C44  C39   123.93  3.000
 1I7  N16   C44  C39   120.74  3.000
 1I7  H451  C45  N15   107.88  3.000
 1I7  H451  C45  C51   108.94  3.000
 1I7  N15   C45  C51   108.11  3.000
 1I7  H451  C45  C47   108.69  3.000
 1I7  N15   C45  C47   111.30  3.000
 1I7  C51   C45  C47   111.82  3.000
 1I7  O06   C46  N15   123.63  3.000
 1I7  O06   C46  C40   119.66  3.000
 1I7  N15   C46  C40   116.70  3.000
 1I7  H471  C47  H472  106.36  3.000
 1I7  H471  C47  C53   109.63  3.000
 1I7  H472  C47  C53   110.22  3.000
 1I7  H471  C47  C45   107.93  3.000
 1I7  H472  C47  C45   110.04  3.000
 1I7  C53   C47  C45   112.45  3.000
 1I7  H481  C48  N17   107.82  3.000
 1I7  H481  C48  C54   108.96  3.000
 1I7  N17   C48  C54   110.53  3.000
 1I7  H481  C48  C49   108.75  3.000
 1I7  N17   C48  C49   109.55  3.000
 1I7  C54   C48  C49   111.14  3.000
 1I7  S01   C49  N16   113.74  3.000
 1I7  N16   C49  C48   124.15  3.000
 1I7  S01   C49  C48   122.07  3.000
 1I7  H501  C50  S01   122.22  3.000
 1I7  H501  C50  C44   128.34  3.000
 1I7  S01   C50  C44   109.44  3.000
 1I7  O07   C51  N18   123.02  3.000
 1I7  N18   C51  C45   114.42  3.000
 1I7  O07   C51  C45   122.53  3.000
 1I7  H521  C52  H522  109.15  3.000
 1I7  H521  C52  H523  109.12  3.000
 1I7  H522  C52  H523  108.99  3.000
 1I7  H521  C52  O03   111.46  3.000
 1I7  H522  C52  O03   111.69  3.000
 1I7  H523  C52  O03   106.35  3.000
 1I7  H531  C53  H533  107.80  3.000
 1I7  H531  C53  H532  107.67  3.000
 1I7  H533  C53  H532  107.47  3.000
 1I7  H531  C53  C47   111.33  3.000
 1I7  H533  C53  C47   112.05  3.000
 1I7  H532  C53  C47   110.34  3.000
 1I7  H541  C54  H542  108.66  3.000
 1I7  H541  C54  H543  108.31  3.000
 1I7  H542  C54  H543  108.23  3.000
 1I7  H541  C54  C48   109.97  3.000
 1I7  H542  C54  C48   111.34  3.000
 1I7  H543  C54  C48   110.26  3.000
 1I7  H551  C55  H552  106.75  3.000
 1I7  H551  C55  N19   108.78  3.000
 1I7  H552  C55  N19   109.79  3.000
 1I7  H551  C55  C56   107.15  3.000
 1I7  H552  C55  C56   107.44  3.000
 1I7  N19   C55  C56   116.49  3.000
 1I7  O08   C56  N17   123.95  3.000
 1I7  N17   C56  C55   116.74  3.000
 1I7  O08   C56  C55   119.32  3.000
 1I7  N18   C57  C60   121.93  3.000
 1I7  C60   C57  C58   118.56  3.000
 1I7  N18   C57  C58   119.45  3.000
 1I7  O09   C58  N19   123.19  3.000
 1I7  O09   C58  C57   118.66  3.000
 1I7  N19   C58  C57   117.93  3.000
 1I7  H2    C60  H602  117.45  3.000
 1I7  H2    C60  C57   120.75  3.000
 1I7  H602  C60  C57   121.80  3.000
 1I7  H101  N10  C27   118.97  3.000
 1I7  H101  N10  C20   117.19  3.000
 1I7  C27   N10  C20   121.71  3.000
 1I7  H111  N11  C39   118.49  3.000
 1I7  H111  N11  C22   118.14  3.000
 1I7  C39   N11  C22   123.23  3.000
 1I7  H131  N13  C33   123.03  3.000
 1I7  H131  N13  C32   127.36  3.000
 1I7  C33   N13  C32   109.40  3.000
 1I7  H141  N14  C40   117.60  3.000
 1I7  H141  N14  C30   119.12  3.000
 1I7  C40   N14  C30   123.06  3.000
 1I7  H151  N15  C46   119.71  3.000
 1I7  H151  N15  C45   117.21  3.000
 1I7  C46   N15  C45   123.07  3.000
 1I7  C49   N16  C44   111.68  3.000
 1I7  H171  N17  C56   119.93  3.000
 1I7  H171  N17  C48   116.62  3.000
 1I7  C56   N17  C48   122.61  3.000
 1I7  H181  N18  C57   116.20  3.000
 1I7  H181  N18  C51   117.19  3.000
 1I7  C57   N18  C51   126.09  3.000
 1I7  C59   N19  C58   124.35  3.000
 1I7  C58   N19  C55   119.80  3.000
 1I7  C59   N19  C55   115.81  3.000
 1I7  C52   O03  C34   118.92  3.000
 1I7  C50   S01  C49    89.84  3.000
 1I7  H591  C59  H593  108.47  3.000
 1I7  H591  C59  H592  108.07  3.000
 1I7  H593  C59  H592  108.17  3.000
 1I7  H591  C59  N19   110.34  3.000
 1I7  H593  C59  N19   110.07  3.000
 1I7  H592  C59  N19   111.63  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
 1I7  CONST_01   C26   C24  C31  N12     0.00   0.0  0
 1I7  CONST_02   C24   C26  C29  N12     0.00   0.0  0
 1I7  CONST_03   C34   C26  C29  N12   180.00   0.0  0
 1I7  CONST_04   C41   C35  C29  N12   180.00   0.0  0
 1I7  CONST_05   C29   N12  C31  C24     0.00   0.0  0
 1I7  CONST_06   C37   C34  C26  C24   180.00   0.0  0
 1I7  CONST_07   C35   C29  C26  C24   180.00   0.0  0
 1I7  CONST_08   C41   C37  C34  C26     0.00   0.0  0
 1I7  CONST_09   C31   N12  C29  C26     0.00   0.0  0
 1I7  CONST_10   C41   C35  C29  C26     0.00   0.0  0
 1I7  CONST_11   N13   C33  C25  C28     0.00   0.0  0
 1I7  CONST_12   C33   N13  C32  C28     0.00   0.0  0
 1I7  CONST_13   C43   C38  C32  C28     0.00   0.0  0
 1I7  CONST_14   C43   C42  C36  C28     0.00   0.0  0
 1I7  CONST_15   C32   N13  C33  C25     0.00   0.0  0
 1I7  CONST_16   N13   C32  C28  C25     0.00   0.0  0
 1I7  CONST_17   C38   C32  C28  C25   180.00   0.0  0
 1I7  CONST_18   C42   C36  C28  C25   180.00   0.0  0
 1I7  CONST_19   C31   C24  C26  C29     0.00   0.0  0
 1I7  CONST_20   C37   C34  C26  C29     0.00   0.0  0
 1I7  CONST_21   C37   C41  C35  C29     0.00   0.0  0
 1I7  CONST_22   C34   C26  C24  C31   180.00   0.0  0
 1I7  CONST_23   C35   C29  N12  C31   180.00   0.0  0
 1I7  CONST_24   C33   C25  C28  C32     0.00   0.0  0
 1I7  CONST_25   C42   C36  C28  C32     0.00   0.0  0
 1I7  CONST_26   C42   C43  C38  C32     0.00   0.0  0
 1I7  CONST_27   C38   C32  N13  C33   180.00   0.0  0
 1I7  CONST_28   C36   C28  C25  C33   180.00   0.0  0
 1I7  CONST_29   C35   C29  C26  C34     0.00   0.0  0
 1I7  CONST_30   C35   C41  C37  C34     0.00   0.0  0
 1I7  CONST_31   N13   C32  C28  C36   180.00   0.0  0
 1I7  CONST_32   C38   C32  C28  C36     0.00   0.0  0
 1I7  CONST_33   C38   C43  C42  C36     0.00   0.0  0
 1I7  CONST_34   N13   C32  C38  C43   180.00   0.0  0
 1I7  CONST_35   S01   C49  N16  C44     0.00   0.0  0
 1I7  CONST_36   C49   S01  C50  C44     0.00   0.0  0
 1I7  CONST_37   C50   C44  N16  C49     0.00   0.0  0
 1I7  CONST_38   N16   C49  S01  C50     0.00   0.0  0
 1I7  CONST_39   S01   C50  C44  N16     0.00   0.0  0
 1I7  CONST_40   C40   N14  C30  C20   180.00   0.0  0
 1I7  CONST_41   C22   C27  N10  C20   180.00   0.0  0
 1I7  CONST_42   C44   C39  N11  C22   180.00   0.0  0
 1I7  CONST_43   C45   N15  C46  C40   180.00   0.0  0
 1I7  CONST_44   C57   N18  C51  C45   180.00   0.0  0
 1I7  CONST_45   C55   C56  N17  C48   180.00   0.0  0
 1I7  CONST_46   C57   C58  N19  C55   180.00   0.0  0
 1I7  CONST_48   C21   C24  C31  N12   180.00   0.0  0
 1I7  CONST_49   C34   C26  C24  C21     0.00   0.0  0
 1I7  CONST_50   C29   C26  C24  C21   180.00   0.0  0
 1I7  CONST_51   O03   C34  C26  C24     0.00   0.0  0
 1I7  CONST_52   N13   C33  C25  C23   180.00   0.0  0
 1I7  CONST_53   C32   C28  C25  C23   180.00   0.0  0
 1I7  CONST_54   C36   C28  C25  C23     0.00   0.0  0
 1I7  CONST_55   O03   C34  C26  C29   180.00   0.0  0
 1I7  CONST_56   O03   C34  C37  C41   180.00   0.0  0
 1I7  CONST_57   O02   C27  N10  C20     0.00   0.0  0
 1I7  CONST_58   O05   C39  N11  C22     0.00   0.0  0
 1I7  CONST_59   O04   C30  N14  C40     0.00   0.0  0
 1I7  CONST_60   O06   C46  N15  C45     0.00   0.0  0
 1I7  CONST_61   O08   C56  N17  C48     0.00   0.0  0
 1I7  CONST_62   O09   C58  N19  C55     0.00   0.0  0
 1I7  CONST_63   C59   N19  C58  C57     0.00   0.0  0
 1I7  CONST_64   O07   C51  N18  C57     0.00   0.0  0
 1I7  CONST_65   H351  C35  C29  N12     0.00   0.0  0
 1I7  CONST_66   H121  N12  C31  C24   180.00   0.0  0
 1I7  CONST_67   H311  C31  C24  C26   180.00   0.0  0
 1I7  CONST_68   H371  C37  C34  C26   180.00   0.0  0
 1I7  CONST_69   H121  N12  C29  C26   180.00   0.0  0
 1I7  CONST_70   H351  C35  C29  C26   180.00   0.0  0
 1I7  CONST_71   H331  C33  C25  C28   180.00   0.0  0
 1I7  CONST_72   H131  N13  C32  C28   180.00   0.0  0
 1I7  CONST_73   H381  C38  C32  C28   180.00   0.0  0
 1I7  CONST_74   H421  C42  C36  C28   180.00   0.0  0
 1I7  CONST_75   H131  N13  C33  C25   180.00   0.0  0
 1I7  CONST_76   H361  C36  C28  C25     0.00   0.0  0
 1I7  CONST_77   H311  C31  N12  C29   180.00   0.0  0
 1I7  CONST_78   H411  C41  C35  C29   180.00   0.0  0
 1I7  CONST_79   H331  C33  N13  C32   180.00   0.0  0
 1I7  CONST_80   H361  C36  C28  C32   180.00   0.0  0
 1I7  CONST_81   H431  C43  C38  C32   180.00   0.0  0
 1I7  CONST_82   H411  C41  C37  C34   180.00   0.0  0
 1I7  CONST_83   H121  N12  C29  C35     0.00   0.0  0
 1I7  CONST_84   H371  C37  C41  C35   180.00   0.0  0
 1I7  CONST_85   H431  C43  C42  C36   180.00   0.0  0
 1I7  CONST_86   H351  C35  C41  C37   180.00   0.0  0
 1I7  CONST_87   H131  N13  C32  C38     0.00   0.0  0
 1I7  CONST_88   H421  C42  C43  C38   180.00   0.0  0
 1I7  CONST_89   H501  C50  C44  C39     0.00   0.0  0
 1I7  CONST_90   H381  C38  C43  C42   180.00   0.0  0
 1I7  CONST_91   H361  C36  C42  C43   180.00   0.0  0
 1I7  CONST_92   H501  C50  S01  C49   180.00   0.0  0
 1I7  CONST_93   H381  C38  C32  N13     0.00   0.0  0
 1I7  CONST_94   H501  C50  C44  N16   180.00   0.0  0
 1I7  CONST_95   H141  N14  C30  C20     0.00   0.0  0
 1I7  CONST_96   H101  N10  C27  C22     0.00   0.0  0
 1I7  CONST_97   H151  N15  C46  C40     0.00   0.0  0
 1I7  CONST_98   H111  N11  C39  C44     0.00   0.0  0
 1I7  CONST_99   H181  N18  C51  C45     0.00   0.0  0
 1I7  CONST_100  H171  N17  C56  C55     0.00   0.0  0
 1I7  CONST_101  O09   C58  N19  C59   180.00   0.0  0
 1I7  CONST_102  H101  N10  C27  O02   180.00   0.0  0
 1I7  CONST_103  H141  N14  C30  O04   180.00   0.0  0
 1I7  CONST_104  H111  N11  C39  O05   180.00   0.0  0
 1I7  CONST_105  H151  N15  C46  O06   180.00   0.0  0
 1I7  CONST_106  H181  N18  C51  O07   180.00   0.0  0
 1I7  CONST_107  H171  N17  C56  O08   180.00   0.0  0
 1I7  Var_01     C46   C40  N14  C30   -82.03  30.0  1
 1I7  Var_02     N11   C39  C44  C50   178.21  30.0  1
 1I7  Var_03     C58   C57  N18  C51     7.60  30.0  1
 1I7  Var_04     C58   N19  C55  C56   101.66  30.0  1
 1I7  Var_05     N16   C44  C39  N11     0.25  30.0  1
 1I7  Var_06     N15   C46  C40  N14    -2.88  30.0  1
 1I7  Var_07     N19   C55  C56  N17   -12.44  30.0  1
 1I7  Var_08     C31   C24  C21  C20    92.61  30.0  2
 1I7  Var_09     C26   C24  C21  C20   -86.09  30.0  2
 1I7  Var_10     C33   C25  C23  C22   -61.82  30.0  2
 1I7  Var_11     C28   C25  C23  C22   120.42  30.0  2
 1I7  Var_12     O05   C39  C44  C50    -0.86  30.0  1
 1I7  Var_13     C60   C57  N18  C51  -169.61  30.0  1
 1I7  Var_14     C59   N19  C55  C56   -80.34  30.0  1
 1I7  Var_15     O06   C46  C40  N14   177.26  30.0  1
 1I7  Var_16     O05   C39  C44  N16  -178.82  30.0  1
 1I7  Var_17     O08   C56  C55  N19   167.69  30.0  1
 1I7  Var_18     H402  C40  N14  C30   157.36  30.0  1
 1I7  Var_19     H401  C40  N14  C30    40.58  30.0  1
 1I7  Var_20     H141  N14  C40  C46   103.42  30.0  1
 1I7  Var_21     H552  C55  N19  C58   -20.70  30.0  1
 1I7  Var_22     H551  C55  N19  C58  -137.17  30.0  1
 1I7  Var_23     H181  N18  C57  C58   179.08  30.0  1
 1I7  Var_24     H402  C40  C46  N15   118.21  30.0  1
 1I7  Var_25     H401  C40  C46  N15  -127.38  30.0  1
 1I7  Var_26     H552  C55  C56  N17   111.14  30.0  1
 1I7  Var_27     H551  C55  C56  N17  -134.46  30.0  1
 1I7  Var_28     C52   O03  C34  C26  -179.47  30.0  3
 1I7  Var_29     C52   O03  C34  C37     1.30  30.0  3
 1I7  Var_30     H602  C60  C57  C58  -177.12   0.0  2
 1I7  Var_31     H2    C60  C57  C58     3.62   0.0  2
 1I7  Var_32     H602  C60  C57  N18     0.11   0.0  2
 1I7  Var_33     H2    C60  C57  N18  -179.15   0.0  2
 1I7  Var_34     H212  C21  C24  C26   153.99  30.0  2
 1I7  Var_35     H211  C21  C24  C26    37.33  30.0  2
 1I7  Var_36     H231  C23  C25  C28    -2.41  30.0  2
 1I7  Var_37     H232  C23  C25  C28  -118.16  30.0  2
 1I7  Var_38     H212  C21  C24  C31   -27.31  30.0  2
 1I7  Var_39     H211  C21  C24  C31  -143.97  30.0  2
 1I7  Var_40     H231  C23  C25  C33   175.34  30.0  2
 1I7  Var_41     H232  C23  C25  C33    59.59  30.0  2
 1I7  Var_42     H592  C59  N19  C55   179.73  30.0  3
 1I7  Var_43     H593  C59  N19  C55   -60.13  30.0  3
 1I7  Var_44     H591  C59  N19  C55    59.54  30.0  3
 1I7  Var_45     H592  C59  N19  C58    -2.37  30.0  3
 1I7  Var_46     H593  C59  N19  C58   117.76  30.0  3
 1I7  Var_47     H591  C59  N19  C58  -122.56  30.0  3
 1I7  Var_48     H552  C55  N19  C59   157.30  30.0  1
 1I7  Var_49     H551  C55  N19  C59    40.83  30.0  1
 1I7  Var_50     H181  N18  C57  C60     1.87  30.0  1
 1I7  Var_51     H402  C40  C46  O06   -61.65  30.0  1
 1I7  Var_52     H401  C40  C46  O06    52.76  30.0  1
 1I7  Var_53     H552  C55  C56  O08   -68.73  30.0  1
 1I7  Var_54     H551  C55  C56  O08    45.67  30.0  1
 1I7  Var_55     H523  C52  O03  C34   179.73  30.0  3
 1I7  Var_56     H522  C52  O03  C34   -61.48  30.0  3
 1I7  Var_57     H521  C52  O03  C34    60.91  30.0  3
 1I7  Var_58     H532  C53  C47  C45   177.47  30.0  3
 1I7  Var_59     H533  C53  C47  C45   -62.83  30.0  3
 1I7  Var_60     H531  C53  C47  C45    57.98  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
 1I7  chir_01  C20  C30  N10  C21  negativ
 1I7  chir_02  C22  N11  C23  C27  negativ
 1I7  chir_03  C45  C47  C51  N15  positiv
 1I7  chir_04  C48  C54  N17  C49  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
 1I7  plan-1   C39   0.020
 1I7  plan-1   C44   0.020
 1I7  plan-1   C48   0.020
 1I7  plan-1   C49   0.020
 1I7  plan-1   C50   0.020
 1I7  plan-1   N16   0.020
 1I7  plan-1   S01   0.020
 1I7  plan-1   H501  0.020
 1I7  plan-2   C55   0.020
 1I7  plan-2   C57   0.020
 1I7  plan-2   C58   0.020
 1I7  plan-2   C60   0.020
 1I7  plan-2   N18   0.020
 1I7  plan-2   N19   0.020
 1I7  plan-2   O09   0.020
 1I7  plan-2   H602  0.020
 1I7  plan-2   H2    0.020
 1I7  plan-2   C59   0.020
 1I7  plan-3   N12   0.020
 1I7  plan-3   C21   0.020
 1I7  plan-3   C24   0.020
 1I7  plan-3   C26   0.020
 1I7  plan-3   C29   0.020
 1I7  plan-3   C31   0.020
 1I7  plan-3   C34   0.020
 1I7  plan-3   C35   0.020
 1I7  plan-3   C37   0.020
 1I7  plan-3   C41   0.020
 1I7  plan-3   O03   0.020
 1I7  plan-3   H121  0.020
 1I7  plan-3   H311  0.020
 1I7  plan-3   H351  0.020
 1I7  plan-3   H371  0.020
 1I7  plan-3   H411  0.020
 1I7  plan-4   C28   0.020
 1I7  plan-4   C23   0.020
 1I7  plan-4   C25   0.020
 1I7  plan-4   C32   0.020
 1I7  plan-4   C33   0.020
 1I7  plan-4   C36   0.020
 1I7  plan-4   C38   0.020
 1I7  plan-4   C42   0.020
 1I7  plan-4   C43   0.020
 1I7  plan-4   N13   0.020
 1I7  plan-4   H331  0.020
 1I7  plan-4   H361  0.020
 1I7  plan-4   H381  0.020
 1I7  plan-4   H421  0.020
 1I7  plan-4   H431  0.020
 1I7  plan-4   H131  0.020
 1I7  plan-5   C20   0.020
 1I7  plan-5   C22   0.020
 1I7  plan-5   C27   0.020
 1I7  plan-5   N10   0.020
 1I7  plan-5   O02   0.020
 1I7  plan-5   H101  0.020
 1I7  plan-6   C20   0.020
 1I7  plan-6   C30   0.020
 1I7  plan-6   C40   0.020
 1I7  plan-6   N14   0.020
 1I7  plan-6   O04   0.020
 1I7  plan-6   H141  0.020
 1I7  plan-7   C22   0.020
 1I7  plan-7   C39   0.020
 1I7  plan-7   C44   0.020
 1I7  plan-7   N11   0.020
 1I7  plan-7   O05   0.020
 1I7  plan-7   H111  0.020
 1I7  plan-8   C40   0.020
 1I7  plan-8   C45   0.020
 1I7  plan-8   C46   0.020
 1I7  plan-8   N15   0.020
 1I7  plan-8   O06   0.020
 1I7  plan-8   H151  0.020
 1I7  plan-9   C45   0.020
 1I7  plan-9   C51   0.020
 1I7  plan-9   C57   0.020
 1I7  plan-9   N18   0.020
 1I7  plan-9   O07   0.020
 1I7  plan-9   H181  0.020
 1I7  plan-10  C48   0.020
 1I7  plan-10  C55   0.020
 1I7  plan-10  C56   0.020
 1I7  plan-10  N17   0.020
 1I7  plan-10  O08   0.020
 1I7  plan-10  H171  0.020

