# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 17:05:19 2020
#   Inital geometry file: a 282 line input string
#   Ligand name: 4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(C(=O)N[S](=O)(=O)c4ccc(NCC5CCOCC5)c(c4)[N+]([O-])=O)c(Oc6ccc7[nH]ccc7c6)c3)c8ccc(Cl)cc8
#
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
 1Y1  1Y1  4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide  ligand  117  65  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1Y1
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
 1Y1  C1    C   CR16   0  -0.237   -8.7289   0.6938  -3.3840
 1Y1  C2    C   CR16   0  -0.324   -8.6550   1.8703  -2.6630
 1Y1  C3    C   CR16   0  -0.287   -6.8649   3.7332  -0.1809
 1Y1  C4    C   CR16   0  -0.306   -9.2349   3.8888  -0.4869
 1Y1  C5    C   CR16   0  -0.249    0.4018   1.1666   3.0661
 1Y1  C6    C   CR16   0  -0.298   -0.0095  -3.8349  -1.4408
 1Y1  CL6   CL  CL     0  -0.132   -8.0622   7.1754   1.4403
 1Y1  C7    C   CR16   0  -0.385   -0.9158   1.3607   2.7182
 1Y1  C8    C   CR16   0  -0.369    6.9668   1.3882   0.6441
 1Y1  C9    C   CR16   0  -0.390   -8.2378  -0.4892  -2.8524
 1Y1  C10   C   CR16   0  -0.327    0.4429  -3.1200  -0.3502
 1Y1  C11   C   CR16   0  -0.198    6.1609   1.7062   1.6983
 1Y1  C12   C   CR16   0  -0.200   -6.8627   4.9598   0.4655
 1Y1  C13   C   CR16   0  -0.199   -9.2497   5.1153   0.1598
 1Y1  C14   C   CR15   0  -0.419    0.7820  -1.7531  -4.2898
 1Y1  C15   C   CR16   0  -0.396    1.2236  -1.2991  -1.7663
 1Y1  C16   C   CR16   0  -0.479   -0.6210  -0.1921   0.9079
 1Y1  C17   C   CR16   0  -0.267    6.3247  -0.5418   2.5330
 1Y1  C18   C   CR15   0  -0.022    0.1902  -2.8301  -4.8860
 1Y1  C19   C   CR56   0   0.057    0.7740  -2.0098  -2.8854
 1Y1  C20   C   CR6    0   0.022   -8.0487   3.1764  -0.6641
 1Y1  C21   C   CR6    0   0.071   -8.0727   1.8848  -1.3926
 1Y1  C22   C   CR6    0  -0.182    1.2464   0.2941   2.3781
 1Y1  C23   C   CR6    0  -0.032   -7.5651   0.7044  -0.8378
 1Y1  C24   C   CR56   0   0.349    0.1586  -3.2694  -2.7030
 1Y1  C25   C   CR6    0   0.452   -1.4743   0.6687   1.6240
 1Y1  C26   C   CR6    0   0.434    7.5049   0.0841   0.4672
 1Y1  C27   C   CR6    0   0.204    7.1529  -0.8750   1.4659
 1Y1  C28   C   CR6    0   0.283    1.0494  -1.8674  -0.5246
 1Y1  C29   C   CR6    0   0.384   -7.6663  -0.4848  -1.5827
 1Y1  C30   C   CR6    0   0.419    0.6961  -0.3876   1.2791
 1Y1  C31   C   CR6    0  -0.236    5.8329   0.7334   2.6525
 1Y1  C32   C   CR6    0  -0.053   -8.0578   5.6417   0.6310
 1Y1  C34   C   CH2    0  -0.441    9.8242   1.1557  -3.7730
 1Y1  C35   C   CH2    0  -0.442    8.5131  -0.9356  -3.4694
 1Y1  C36   C   CH2    0  -0.303   -3.2586   0.5431  -0.0729
 1Y1  C37   C   CH2    0  -0.312   -3.6727   1.6926   2.0062
 1Y1  C38   C   CH2    0  -0.274   -4.6930   0.0535  -0.0790
 1Y1  C39   C   CH2    0  -0.278   -5.1078   1.2013   1.9483
 1Y1  C40   C   CH2    0  -0.180   10.4894   0.4820  -4.9619
 1Y1  C41   C   CH2    0  -0.179    9.2528  -1.4831  -4.6801
 1Y1  C42   C   CH1    0  -0.313    9.3650   0.1140  -2.7549
 1Y1  C43   C   CH3    0  -0.527   -8.1252  -4.9612   0.1625
 1Y1  C44   C   CH3    0  -0.518   -6.0466  -4.7358   1.3051
 1Y1  C45   C   CH2    0  -0.368   -6.9709   0.6753   0.5490
 1Y1  C46   C   CH2    0  -0.251    8.6277   0.7922  -1.6105
 1Y1  C47   C   CH2    0  -0.292   -6.2993  -3.7791  -0.8685
 1Y1  N49   N   NR15   0  -0.678   -0.1829  -3.7376  -3.9381
 1Y1  N50   N   NT     0  -0.531   -2.7909   0.8004   1.2786
 1Y1  N51   N   NT     0  -0.412   -5.5526   1.0061   0.5871
 1Y1  N53   N   NC1    0  -0.824    3.2474   1.1888   3.3529
 1Y1  N54   N   NT     0  -0.397   -6.9643  -4.1236   0.3704
 1Y1  N55   N   N      1   0.351    7.6196  -2.2310   1.4212
 1Y1  O56   O   O      0  -0.418    8.3649  -2.5659   0.5163
 1Y1  O57   O   O      0  -0.427    3.2296  -0.9830   2.7442
 1Y1  O58   O   O     -1  -0.386    7.2600  -3.0031   2.2808
 1Y1  O61   O   O2     0  -0.484    9.6398  -0.4635  -5.5752
 1Y1  O62   O   O2     0  -0.507    1.5220  -1.2037   0.5896
 1Y1  O63   O   O2     0  -0.459   -7.1888  -1.5913  -0.9891
 1Y1  S64   S   S      0   1.397    4.7927   1.1596   3.9955
 1Y1  H1    H   HCR6   0   0.259   -9.1729   0.6896  -4.3711
 1Y1  H2    H   HCR6   0   0.250   -9.0344   2.7903  -3.0884
 1Y1  H3    H   HCR6   0   0.272   -5.9352   3.1909  -0.2944
 1Y1  H4    H   HCR6   0   0.263  -10.1704   3.4767  -0.8440
 1Y1  H5    H   HCR6   0   0.270    0.7773   1.7058   3.9270
 1Y1  H6    H   HCR6   0   0.268   -0.4775  -4.8021  -1.3111
 1Y1  H7    H   HCR6   0   0.271   -1.4949   2.0613   3.2989
 1Y1  H8    H   HCR6   0   0.305    7.2111   2.1629  -0.0672
 1Y1  H9    H   HCR6   0   0.277   -8.3123  -1.4006  -3.4297
 1Y1  H10   H   HCR6   0   0.269    0.3321  -3.5248   0.6478
 1Y1  H11   H   HCR6   0   0.298    5.7883   2.7184   1.7836
 1Y1  H12   H   HCR6   0   0.276   -5.9347   5.3783   0.8315
 1Y1  H13   H   HCR6   0   0.279  -10.1811   5.6476   0.2969
 1Y1  H14   H   HCR5   0   0.250    1.1766  -0.8842  -4.7914
 1Y1  H15   H   HCR6   0   0.262    1.6977  -0.3305  -1.8691
 1Y1  H16   H   HCR6   0   0.280   -0.9925  -0.7381   0.0555
 1Y1  H17   H   HCR6   0   0.314    6.0795  -1.2939   3.2673
 1Y1  H18   H   HCR5   0   0.284    0.0041  -3.0234  -5.9301
 1Y1  HN49  H   HNR5   0   0.412   -0.6406  -4.6133  -4.1277
 1Y1  HN52  H   HNH1   0   0.418    8.7028  -1.0832  -0.6334
 1Y1  H34A  H   HCH2   0   0.226    8.9632   1.7379  -4.1180
 1Y1  H35   H   HCH2   0   0.228    7.5660  -0.4834  -3.7828
 1Y1  H35A  H   HCH2   0   0.237    8.2643  -1.7723  -2.8116
 1Y1  H36   H   HCH2   0   0.259   -2.6495  -0.2117  -0.5604
 1Y1  H36A  H   HCH2   0   0.234   -3.1842   1.4585  -0.6740
 1Y1  H37   H   HCH2   0   0.229   -3.6083   2.7144   1.6091
 1Y1  H37A  H   HCH2   0   0.262   -3.3908   1.7298   3.0558
 1Y1  H38   H   HCH2   0   0.247   -4.9985  -0.0551  -1.1201
 1Y1  H38A  H   HCH2   0   0.200   -4.7375  -0.9461   0.3842
 1Y1  H39   H   HCH2   0   0.202   -5.1900   0.2769   2.5455
 1Y1  H39A  H   HCH2   0   0.245   -5.7412   1.9515   2.4278
 1Y1  H40   H   HCH2   0   0.236   10.7519   1.2171  -5.7244
 1Y1  H40A  H   HCH2   0   0.197   11.4210  -0.0019  -4.6317
 1Y1  H41   H   HCH2   0   0.197   10.1364  -2.0446  -4.3401
 1Y1  H41A  H   HCH2   0   0.237    8.6190  -2.1741  -5.2379
 1Y1  H42   H   HCH1   0   0.244   10.2588  -0.3785  -2.3489
 1Y1  H43   H   HCH3   0   0.234   -8.6049  -5.1710   1.1195
 1Y1  H43A  H   HCH3   0   0.236   -8.8639  -4.4621  -0.4651
 1Y1  H43B  H   HCH3   0   0.191   -7.8827  -5.9275  -0.3085
 1Y1  H44   H   HCH3   0   0.231   -5.2047  -4.0687   1.4957
 1Y1  H44A  H   HCH3   0   0.231   -6.5499  -4.9167   2.2561
 1Y1  H44B  H   HCH3   0   0.190   -5.6388  -5.6986   0.9571
 1Y1  H45   H   HCH2   0   0.251   -7.4850   1.4207   1.1604
 1Y1  H45A  H   HCH2   0   0.234   -7.1704  -0.2965   1.0207
 1Y1  H46   H   HCH2   0   0.257    9.2520   1.5877  -1.1896
 1Y1  H46A  H   HCH2   0   0.245    7.7198   1.2641  -1.9989
 1Y1  H47   H   HCH2   0   0.203   -6.0873  -4.6658  -1.4910
 1Y1  H47A  H   HCH2   0   0.241   -5.3309  -3.3319  -0.6282
 1Y1  HN53  H   HNC1   0   0.444    2.8511   2.1115   3.2216
 1Y1  C33   C   C      0   0.570    2.6332   0.0694   2.8163
 1Y1  C48   C   CH2    0  -0.206   -7.0684  -2.7949  -1.7222
 1Y1  N52   N   NH1    0  -0.674    8.2815  -0.1695  -0.5842
 1Y1  O59   O   OS     0  -0.626    4.8619   0.1235   5.0040
 1Y1  O60   O   OS     0  -0.646    5.0396   2.5449   4.3529
 1Y1  H34   H   HCH2   0   0.242   10.5268   1.8577  -3.3167
 1Y1  H48   H   HCH2   0   0.234   -6.5114  -2.6311  -2.6513
 1Y1  H48A  H   HCH2   0   0.229   -8.0556  -3.1809  -1.9986

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
 1Y1  C2   C1    aromatic  1.382  0.020  1.382
 1Y1  C1   H1    single    0.930  0.020  1.080
 1Y1  C1   C9    aromatic  1.387  0.020  1.387
 1Y1  H2   C2    single    0.930  0.020  1.080
 1Y1  C21  C2    aromatic  1.398  0.020  1.398
 1Y1  C12  C3    aromatic  1.387  0.020  1.387
 1Y1  C3   H3    single    0.930  0.020  1.080
 1Y1  C3   C20   aromatic  1.395  0.020  1.395
 1Y1  C13  C4    aromatic  1.387  0.020  1.387
 1Y1  C4   H4    single    0.930  0.020  1.080
 1Y1  C4   C20   aromatic  1.395  0.020  1.395
 1Y1  H5   C5    single    0.930  0.020  1.080
 1Y1  C5   C7    aromatic  1.377  0.020  1.377
 1Y1  C5   C22   aromatic  1.396  0.020  1.396
 1Y1  C10  C6    aromatic  1.380  0.020  1.380
 1Y1  C6   H6    single    0.930  0.020  1.080
 1Y1  C6   C24   aromatic  1.393  0.020  1.393
 1Y1  CL6  C32   single    1.734  0.020  1.734
 1Y1  H7   C7    single    0.930  0.020  1.080
 1Y1  C7   C25   aromatic  1.410  0.020  1.410
 1Y1  C11  C8    aromatic  1.365  0.020  1.365
 1Y1  C8   H8    single    0.930  0.020  1.080
 1Y1  C8   C26   aromatic  1.422  0.020  1.422
 1Y1  C29  C9    aromatic  1.392  0.020  1.392
 1Y1  C9   H9    single    0.930  0.020  1.080
 1Y1  H10  C10   single    0.930  0.020  1.080
 1Y1  C28  C10   aromatic  1.403  0.020  1.403
 1Y1  H11  C11   single    0.930  0.020  1.080
 1Y1  C31  C11   aromatic  1.402  0.020  1.402
 1Y1  C32  C12   aromatic  1.386  0.020  1.386
 1Y1  H12  C12   single    0.930  0.020  1.080
 1Y1  C32  C13   aromatic  1.386  0.020  1.386
 1Y1  H13  C13   single    0.930  0.020  1.080
 1Y1  C19  C14   aromatic  1.428  0.020  1.428
 1Y1  C14  H14   single    0.930  0.020  1.080
 1Y1  C14  C18   aromatic  1.366  0.020  1.366
 1Y1  C28  C15   aromatic  1.377  0.020  1.377
 1Y1  H15  C15   single    0.930  0.020  1.080
 1Y1  C15  C19   aromatic  1.400  0.020  1.400
 1Y1  C25  C16   aromatic  1.408  0.020  1.408
 1Y1  C30  C16   aromatic  1.382  0.020  1.382
 1Y1  C16  H16   single    0.930  0.020  1.080
 1Y1  C31  C17   aromatic  1.372  0.020  1.372
 1Y1  H17  C17   single    0.930  0.020  1.080
 1Y1  C17  C27   aromatic  1.391  0.020  1.391
 1Y1  N49  C18   aromatic  1.364  0.020  1.364
 1Y1  C18  H18   single    0.930  0.020  1.080
 1Y1  C19  C24   aromatic  1.414  0.020  1.414
 1Y1  C20  C21   single    1.483  0.020  1.483
 1Y1  C21  C23   aromatic  1.400  0.020  1.400
 1Y1  C33  C22   single    1.472  0.020  1.472
 1Y1  C22  C30   aromatic  1.405  0.020  1.405
 1Y1  C45  C23   single    1.509  0.020  1.509
 1Y1  C23  C29   aromatic  1.407  0.020  1.407
 1Y1  C24  N49   aromatic  1.364  0.020  1.364
 1Y1  C25  N50   single    1.368  0.020  1.368
 1Y1  C27  C26   aromatic  1.429  0.020  1.429
 1Y1  C26  N52   single    1.331  0.020  1.331
 1Y1  C27  N55   single    1.435  0.020  1.435
 1Y1  O62  C28   single    1.380  0.020  1.380
 1Y1  C29  O63   single    1.343  0.020  1.343
 1Y1  C30  O62   single    1.350  0.020  1.350
 1Y1  S64  C31   single    1.751  0.020  1.751
 1Y1  N53  C33   single    1.385  0.020  1.385
 1Y1  C33  O57   double    1.212  0.020  1.212
 1Y1  C42  C34   single    1.527  0.020  1.527
 1Y1  C34  C40   single    1.520  0.020  1.520
 1Y1  C34  H34   single    0.970  0.020  1.090
 1Y1  C34  H34A  single    0.970  0.020  1.090
 1Y1  C42  C35   single    1.529  0.020  1.529
 1Y1  C35  C41   single    1.521  0.020  1.521
 1Y1  C35  H35   single    0.970  0.020  1.090
 1Y1  C35  H35A  single    0.970  0.020  1.090
 1Y1  N50  C36   single    1.453  0.020  1.453
 1Y1  C36  C38   single    1.516  0.020  1.516
 1Y1  C36  H36   single    0.970  0.020  1.090
 1Y1  C36  H36A  single    0.970  0.020  1.090
 1Y1  C37  C39   single    1.518  0.020  1.518
 1Y1  C37  N50   single    1.450  0.020  1.450
 1Y1  C37  H37   single    0.970  0.020  1.090
 1Y1  C37  H37A  single    0.970  0.020  1.090
 1Y1  N51  C38   single    1.446  0.020  1.446
 1Y1  C38  H38   single    0.970  0.020  1.090
 1Y1  C38  H38A  single    0.970  0.020  1.090
 1Y1  C39  N51   single    1.445  0.020  1.445
 1Y1  C39  H39   single    0.970  0.020  1.090
 1Y1  C39  H39A  single    0.970  0.020  1.090
 1Y1  C40  O61   single    1.411  0.020  1.411
 1Y1  C40  H40   single    0.970  0.020  1.090
 1Y1  C40  H40A  single    0.970  0.020  1.090
 1Y1  C41  O61   single    1.411  0.020  1.411
 1Y1  C41  H41   single    0.970  0.020  1.090
 1Y1  C41  H41A  single    0.970  0.020  1.090
 1Y1  C46  C42   single    1.521  0.020  1.521
 1Y1  C42  H42   single    0.970  0.020  1.090
 1Y1  N54  C43   single    1.447  0.020  1.447
 1Y1  C43  H43   single    0.970  0.020  1.090
 1Y1  C43  H43A  single    0.970  0.020  1.090
 1Y1  C43  H43B  single    0.970  0.020  1.090
 1Y1  C44  N54   single    1.446  0.020  1.446
 1Y1  C44  H44   single    0.970  0.020  1.090
 1Y1  C44  H44A  single    0.970  0.020  1.090
 1Y1  C44  H44B  single    0.970  0.020  1.090
 1Y1  N51  C45   single    1.457  0.020  1.457
 1Y1  C45  H45   single    0.970  0.020  1.090
 1Y1  C45  H45A  single    0.970  0.020  1.090
 1Y1  N52  C46   single    1.449  0.020  1.449
 1Y1  C46  H46   single    0.970  0.020  1.090
 1Y1  C46  H46A  single    0.970  0.020  1.090
 1Y1  C48  C47   single    1.513  0.020  1.513
 1Y1  C47  N54   single    1.448  0.020  1.448
 1Y1  C47  H47   single    0.970  0.020  1.090
 1Y1  C47  H47A  single    0.970  0.020  1.090
 1Y1  O63  C48   single    1.414  0.020  1.414
 1Y1  C48  H48   single    0.970  0.020  1.090
 1Y1  C48  H48A  single    0.970  0.020  1.090
 1Y1  N49  HN49  single    0.860  0.020  1.020
 1Y1  N52  HN52  single    0.860  0.020  1.020
 1Y1  N53  S64   single    1.674  0.020  1.674
 1Y1  N53  HN53  single    0.860  0.020  1.020
 1Y1  O56  N55   double    1.219  0.020  1.219
 1Y1  N55  O58   single    1.210  0.020  1.210
 1Y1  O59  S64   double    1.447  0.020  1.447
 1Y1  O60  S64   double    1.452  0.020  1.452

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
 1Y1  H1    C1   C9    119.44  3.000
 1Y1  C9    C1   C2    120.49  3.000
 1Y1  H1    C1   C2    120.08  3.000
 1Y1  H2    C2   C21   119.64  3.000
 1Y1  C21   C2   C1    120.36  3.000
 1Y1  H2    C2   C1    119.99  3.000
 1Y1  H3    C3   C20   119.53  3.000
 1Y1  C20   C3   C12   121.07  3.000
 1Y1  H3    C3   C12   119.39  3.000
 1Y1  H4    C4   C20   119.89  3.000
 1Y1  C20   C4   C13   121.33  3.000
 1Y1  H4    C4   C13   118.77  3.000
 1Y1  H5    C5   C22   119.56  3.000
 1Y1  C22   C5   C7    122.88  3.000
 1Y1  H5    C5   C7    117.55  3.000
 1Y1  H6    C6   C24   121.56  3.000
 1Y1  C24   C6   C10   117.78  3.000
 1Y1  H6    C6   C10   120.66  3.000
 1Y1  H7    C7   C25   121.60  3.000
 1Y1  C25   C7   C5    120.40  3.000
 1Y1  H7    C7   C5    118.00  3.000
 1Y1  H8    C8   C26   119.37  3.000
 1Y1  C26   C8   C11   122.24  3.000
 1Y1  H8    C8   C11   118.38  3.000
 1Y1  H9    C9   C29   121.18  3.000
 1Y1  H9    C9   C1    119.34  3.000
 1Y1  C29   C9   C1    119.48  3.000
 1Y1  H10   C10  C28   119.52  3.000
 1Y1  C28   C10  C6    120.40  3.000
 1Y1  H10   C10  C6    120.08  3.000
 1Y1  H11   C11  C31   121.01  3.000
 1Y1  C31   C11  C8    120.16  3.000
 1Y1  H11   C11  C8    118.83  3.000
 1Y1  H12   C12  C32   120.60  3.000
 1Y1  H12   C12  C3    120.09  3.000
 1Y1  C32   C12  C3    119.32  3.000
 1Y1  H13   C13  C32   120.71  3.000
 1Y1  H13   C13  C4    120.24  3.000
 1Y1  C32   C13  C4    119.05  3.000
 1Y1  H14   C14  C19   127.21  3.000
 1Y1  H14   C14  C18   126.22  3.000
 1Y1  C19   C14  C18   106.57  3.000
 1Y1  H15   C15  C28   120.67  3.000
 1Y1  H15   C15  C19   121.24  3.000
 1Y1  C28   C15  C19   118.09  3.000
 1Y1  H16   C16  C30   117.97  3.000
 1Y1  H16   C16  C25   120.19  3.000
 1Y1  C30   C16  C25   121.83  3.000
 1Y1  H17   C17  C31   120.47  3.000
 1Y1  H17   C17  C27   119.35  3.000
 1Y1  C31   C17  C27   120.19  3.000
 1Y1  H18   C18  N49   120.42  3.000
 1Y1  H18   C18  C14   129.71  3.000
 1Y1  N49   C18  C14   109.86  3.000
 1Y1  C24   C19  C15   119.28  3.000
 1Y1  C24   C19  C14   106.83  3.000
 1Y1  C15   C19  C14   133.89  3.000
 1Y1  C21   C20  C4    119.57  3.000
 1Y1  C21   C20  C3    122.11  3.000
 1Y1  C4    C20  C3    118.29  3.000
 1Y1  C23   C21  C20   122.27  3.000
 1Y1  C23   C21  C2    120.18  3.000
 1Y1  C20   C21  C2    117.53  3.000
 1Y1  C33   C22  C30   121.85  3.000
 1Y1  C30   C22  C5    116.85  3.000
 1Y1  C33   C22  C5    121.26  3.000
 1Y1  C45   C23  C29   119.91  3.000
 1Y1  C29   C23  C21   118.49  3.000
 1Y1  C45   C23  C21   121.56  3.000
 1Y1  N49   C24  C19   107.33  3.000
 1Y1  N49   C24  C6    130.59  3.000
 1Y1  C19   C24  C6    122.08  3.000
 1Y1  N50   C25  C16   120.93  3.000
 1Y1  N50   C25  C7    122.01  3.000
 1Y1  C16   C25  C7    117.05  3.000
 1Y1  N52   C26  C27   124.60  3.000
 1Y1  N52   C26  C8    119.58  3.000
 1Y1  C27   C26  C8    115.82  3.000
 1Y1  N55   C27  C26   122.18  3.000
 1Y1  N55   C27  C17   116.35  3.000
 1Y1  C26   C27  C17   121.47  3.000
 1Y1  O62   C28  C15   119.10  3.000
 1Y1  O62   C28  C10   118.49  3.000
 1Y1  C15   C28  C10   122.38  3.000
 1Y1  O63   C29  C23   115.89  3.000
 1Y1  O63   C29  C9    123.11  3.000
 1Y1  C23   C29  C9    121.00  3.000
 1Y1  O62   C30  C22   116.93  3.000
 1Y1  O62   C30  C16   122.08  3.000
 1Y1  C22   C30  C16   120.96  3.000
 1Y1  S64   C31  C17   120.39  3.000
 1Y1  S64   C31  C11   119.48  3.000
 1Y1  C17   C31  C11   120.13  3.000
 1Y1  C13   C32  C12   120.95  3.000
 1Y1  C13   C32  CL6   119.51  3.000
 1Y1  C12   C32  CL6   119.55  3.000
 1Y1  H34A  C34  H34   107.18  3.000
 1Y1  H34A  C34  C42   109.65  3.000
 1Y1  H34   C34  C42   110.67  3.000
 1Y1  H34A  C34  C40   109.47  3.000
 1Y1  H34   C34  C40   109.26  3.000
 1Y1  C42   C34  C40   110.54  3.000
 1Y1  H35A  C35  H35   106.94  3.000
 1Y1  H35A  C35  C42   111.78  3.000
 1Y1  H35   C35  C42   109.40  3.000
 1Y1  H35A  C35  C41   108.32  3.000
 1Y1  H35   C35  C41   109.96  3.000
 1Y1  C42   C35  C41   110.37  3.000
 1Y1  H36A  C36  H36   107.22  3.000
 1Y1  H36A  C36  N50   109.86  3.000
 1Y1  H36   C36  N50   111.11  3.000
 1Y1  H36A  C36  C38   109.35  3.000
 1Y1  H36   C36  C38   107.74  3.000
 1Y1  N50   C36  C38   111.44  3.000
 1Y1  H37A  C37  H37   107.58  3.000
 1Y1  H37A  C37  N50   110.35  3.000
 1Y1  H37   C37  N50   110.82  3.000
 1Y1  H37A  C37  C39   107.03  3.000
 1Y1  H37   C37  C39   110.05  3.000
 1Y1  N50   C37  C39   110.89  3.000
 1Y1  H38A  C38  H38   107.43  3.000
 1Y1  H38A  C38  N51   112.32  3.000
 1Y1  H38   C38  N51   109.81  3.000
 1Y1  H38A  C38  C36   109.23  3.000
 1Y1  H38   C38  C36   107.53  3.000
 1Y1  N51   C38  C36   110.36  3.000
 1Y1  H39A  C39  H39   107.12  3.000
 1Y1  H39A  C39  N51   109.13  3.000
 1Y1  H39   C39  N51   111.94  3.000
 1Y1  H39A  C39  C37   108.00  3.000
 1Y1  H39   C39  C37   108.72  3.000
 1Y1  N51   C39  C37   111.75  3.000
 1Y1  H40A  C40  H40   107.59  3.000
 1Y1  H40A  C40  O61   110.20  3.000
 1Y1  H40   C40  O61   107.01  3.000
 1Y1  H40A  C40  C34   109.31  3.000
 1Y1  H40   C40  C34   110.69  3.000
 1Y1  O61   C40  C34   111.93  3.000
 1Y1  H41A  C41  H41   107.53  3.000
 1Y1  H41A  C41  O61   107.02  3.000
 1Y1  H41   C41  O61   110.15  3.000
 1Y1  H41A  C41  C35   110.64  3.000
 1Y1  H41   C41  C35   109.16  3.000
 1Y1  O61   C41  C35   112.23  3.000
 1Y1  H42   C42  C46   108.44  3.000
 1Y1  H42   C42  C35   108.56  3.000
 1Y1  C46   C42  C35   112.81  3.000
 1Y1  H42   C42  C34   107.91  3.000
 1Y1  C46   C42  C34   110.07  3.000
 1Y1  C35   C42  C34   108.92  3.000
 1Y1  H43B  C43  H43A  107.73  3.000
 1Y1  H43B  C43  H43   107.65  3.000
 1Y1  H43A  C43  H43   107.17  3.000
 1Y1  H43B  C43  N54   113.11  3.000
 1Y1  H43A  C43  N54   111.19  3.000
 1Y1  H43   C43  N54   109.76  3.000
 1Y1  H44B  C44  H44A  107.52  3.000
 1Y1  H44B  C44  H44   107.68  3.000
 1Y1  H44A  C44  H44   107.76  3.000
 1Y1  H44B  C44  N54   113.62  3.000
 1Y1  H44A  C44  N54   109.94  3.000
 1Y1  H44   C44  N54   110.12  3.000
 1Y1  H45A  C45  H45   106.14  3.000
 1Y1  H45A  C45  N51   111.50  3.000
 1Y1  H45   C45  N51   106.77  3.000
 1Y1  H45A  C45  C23   109.89  3.000
 1Y1  H45   C45  C23   108.41  3.000
 1Y1  N51   C45  C23   113.76  3.000
 1Y1  H46A  C46  H46   107.23  3.000
 1Y1  H46A  C46  N52   109.84  3.000
 1Y1  H46   C46  N52   110.25  3.000
 1Y1  H46A  C46  C42   109.11  3.000
 1Y1  H46   C46  C42   109.68  3.000
 1Y1  N52   C46  C42   110.67  3.000
 1Y1  H47A  C47  H47   106.40  3.000
 1Y1  H47A  C47  N54   108.43  3.000
 1Y1  H47   C47  N54   112.31  3.000
 1Y1  H47A  C47  C48   107.95  3.000
 1Y1  H47   C47  C48   107.57  3.000
 1Y1  N54   C47  C48   113.84  3.000
 1Y1  HN49  N49  C24   125.67  3.000
 1Y1  HN49  N49  C18   124.92  3.000
 1Y1  C24   N49  C18   109.41  3.000
 1Y1  C37   N50  C36   112.33  3.000
 1Y1  C37   N50  C25   121.20  3.000
 1Y1  C36   N50  C25   121.85  3.000
 1Y1  C45   N51  C39   110.79  3.000
 1Y1  C45   N51  C38   114.66  3.000
 1Y1  C39   N51  C38   109.88  3.000
 1Y1  HN53  N53  S64   115.28  3.000
 1Y1  HN53  N53  C33   120.84  3.000
 1Y1  S64   N53  C33   122.96  3.000
 1Y1  C47   N54  C44   111.25  3.000
 1Y1  C47   N54  C43   112.55  3.000
 1Y1  C44   N54  C43   110.92  3.000
 1Y1  O58   N55  O56   122.25  3.000
 1Y1  O58   N55  C27   118.96  3.000
 1Y1  O56   N55  C27   118.79  3.000
 1Y1  C41   O61  C40   111.94  3.000
 1Y1  C30   O62  C28   119.56  3.000
 1Y1  C48   O63  C29   120.14  3.000
 1Y1  O60   S64  O59   120.22  3.000
 1Y1  O60   S64  N53   103.58  3.000
 1Y1  O59   S64  N53   108.91  3.000
 1Y1  O60   S64  C31   108.66  3.000
 1Y1  O59   S64  C31   109.37  3.000
 1Y1  N53   S64  C31   104.96  3.000
 1Y1  O57   C33  N53   120.45  3.000
 1Y1  O57   C33  C22   125.36  3.000
 1Y1  N53   C33  C22   114.19  3.000
 1Y1  H48A  C48  H48   107.27  3.000
 1Y1  H48A  C48  O63   110.72  3.000
 1Y1  H48   C48  O63   110.83  3.000
 1Y1  H48A  C48  C47   111.80  3.000
 1Y1  H48   C48  C47   108.50  3.000
 1Y1  O63   C48  C47   107.72  3.000
 1Y1  HN52  N52  C46   117.88  3.000
 1Y1  HN52  N52  C26   117.08  3.000
 1Y1  C46   N52  C26   124.92  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
 1Y1  CONST_01  C20   C21  C2   C1    180.00   0.0  0
 1Y1  CONST_02  C23   C21  C2   C1      0.00   0.0  0
 1Y1  CONST_03  C23   C29  C9   C1      0.00   0.0  0
 1Y1  CONST_04  C29   C9   C1   C2      0.00   0.0  0
 1Y1  CONST_07  C29   C23  C21  C2      0.00   0.0  0
 1Y1  CONST_08  C13   C32  C12  C3      0.00   0.0  0
 1Y1  CONST_09  C13   C4   C20  C3      0.00   0.0  0
 1Y1  CONST_11  C12   C32  C13  C4      0.00   0.0  0
 1Y1  CONST_12  C12   C3   C20  C4      0.00   0.0  0
 1Y1  CONST_14  C16   C25  C7   C5      0.00   0.0  0
 1Y1  CONST_15  C16   C30  C22  C5      0.00   0.0  0
 1Y1  CONST_16  C15   C28  C10  C6      0.00   0.0  0
 1Y1  CONST_17  C14   C19  C24  C6    180.00   0.0  0
 1Y1  CONST_18  C15   C19  C24  C6      0.00   0.0  0
 1Y1  CONST_19  C18   N49  C24  C6    180.00   0.0  0
 1Y1  CONST_20  C30   C22  C5   C7      0.00   0.0  0
 1Y1  CONST_21  C30   C16  C25  C7      0.00   0.0  0
 1Y1  CONST_22  C17   C31  C11  C8      0.00   0.0  0
 1Y1  CONST_23  C17   C27  C26  C8      0.00   0.0  0
 1Y1  CONST_24  C21   C2   C1   C9      0.00   0.0  0
 1Y1  CONST_25  C21   C23  C29  C9      0.00   0.0  0
 1Y1  CONST_26  C19   C24  C6   C10     0.00   0.0  0
 1Y1  CONST_27  N49   C24  C6   C10   180.00   0.0  0
 1Y1  CONST_28  C19   C15  C28  C10     0.00   0.0  0
 1Y1  CONST_29  C27   C26  C8   C11     0.00   0.0  0
 1Y1  CONST_30  C27   C17  C31  C11     0.00   0.0  0
 1Y1  CONST_31  C21   C20  C3   C12   180.00   0.0  0
 1Y1  CONST_32  C21   C20  C4   C13   180.00   0.0  0
 1Y1  CONST_33  C28   C15  C19  C14   180.00   0.0  0
 1Y1  CONST_34  N49   C24  C19  C14     0.00   0.0  0
 1Y1  CONST_35  C24   N49  C18  C14     0.00   0.0  0
 1Y1  CONST_36  C18   C14  C19  C15   180.00   0.0  0
 1Y1  CONST_37  N49   C24  C19  C15   180.00   0.0  0
 1Y1  CONST_38  C24   C19  C14  C18     0.00   0.0  0
 1Y1  CONST_39  C19   C24  N49  C18     0.00   0.0  0
 1Y1  CONST_40  N49   C18  C14  C19     0.00   0.0  0
 1Y1  CONST_41  C32   C12  C3   C20     0.00   0.0  0
 1Y1  CONST_42  C32   C13  C4   C20     0.00   0.0  0
 1Y1  CONST_43  C29   C23  C21  C20   180.00   0.0  0
 1Y1  CONST_44  C25   C7   C5   C22     0.00   0.0  0
 1Y1  CONST_45  C25   C16  C30  C22     0.00   0.0  0
 1Y1  CONST_46  C28   C10  C6   C24     0.00   0.0  0
 1Y1  CONST_47  C28   C15  C19  C24     0.00   0.0  0
 1Y1  CONST_48  C31   C11  C8   C26     0.00   0.0  0
 1Y1  CONST_49  C31   C17  C27  C26     0.00   0.0  0
 1Y1  CONST_50  N50   C25  C7   C5    180.00   0.0  0
 1Y1  CONST_51  N50   C25  C16  C30   180.00   0.0  0
 1Y1  CONST_52  O63   C29  C9   C1    180.00   0.0  0
 1Y1  CONST_53  C45   C23  C21  C2    180.00   0.0  0
 1Y1  CONST_54  CL6   C32  C12  C3    180.00   0.0  0
 1Y1  CONST_55  CL6   C32  C13  C4    180.00   0.0  0
 1Y1  CONST_56  O62   C30  C22  C5    180.00   0.0  0
 1Y1  CONST_57  O62   C28  C10  C6    180.00   0.0  0
 1Y1  CONST_58  C33   C22  C5   C7    180.00   0.0  0
 1Y1  CONST_59  S64   C31  C11  C8    180.00   0.0  0
 1Y1  CONST_60  N55   C27  C26  C8    180.00   0.0  0
 1Y1  CONST_61  C45   C23  C29  C9    180.00   0.0  0
 1Y1  CONST_62  N52   C26  C8   C11   180.00   0.0  0
 1Y1  CONST_63  C33   C22  C30  C16   180.00   0.0  0
 1Y1  CONST_64  N52   C26  C27  C17   180.00   0.0  0
 1Y1  CONST_65  O62   C28  C15  C19   180.00   0.0  0
 1Y1  CONST_66  C45   C23  C21  C20     0.00   0.0  0
 1Y1  CONST_67  O63   C29  C23  C21   180.00   0.0  0
 1Y1  CONST_68  O62   C30  C16  C25   180.00   0.0  0
 1Y1  CONST_69  S64   C31  C17  C27   180.00   0.0  0
 1Y1  CONST_70  N55   C27  C17  C31   180.00   0.0  0
 1Y1  CONST_71  H9    C9   C1   C2    180.00   0.0  0
 1Y1  CONST_72  H4    C4   C20  C3    180.00   0.0  0
 1Y1  CONST_73  H3    C3   C20  C4    180.00   0.0  0
 1Y1  CONST_74  HN49  N49  C24  C6      0.00   0.0  0
 1Y1  CONST_75  H16   C16  C25  C7    180.00   0.0  0
 1Y1  CONST_76  H2    C2   C1   C9    180.00   0.0  0
 1Y1  CONST_77  H15   C15  C28  C10   180.00   0.0  0
 1Y1  CONST_78  H17   C17  C31  C11   180.00   0.0  0
 1Y1  CONST_79  H13   C13  C32  C12   180.00   0.0  0
 1Y1  CONST_80  H12   C12  C32  C13   180.00   0.0  0
 1Y1  CONST_81  H10   C10  C28  C15   180.00   0.0  0
 1Y1  CONST_82  H14   C14  C19  C15     0.00   0.0  0
 1Y1  CONST_83  H7    C7   C25  C16   180.00   0.0  0
 1Y1  CONST_84  H11   C11  C31  C17   180.00   0.0  0
 1Y1  CONST_85  H18   C18  C14  C19   180.00   0.0  0
 1Y1  CONST_86  H6    C6   C24  C19   180.00   0.0  0
 1Y1  CONST_87  H1    C1   C2   C21   180.00   0.0  0
 1Y1  CONST_88  H5    C5   C7   C25   180.00   0.0  0
 1Y1  CONST_89  H8    C8   C26  C27   180.00   0.0  0
 1Y1  CONST_90  C46   N52  C26  C8      0.00   0.0  0
 1Y1  CONST_91  O56   N55  C27  C17   180.00   0.0  0
 1Y1  CONST_92  O58   N55  C27  C17     0.00   0.0  0
 1Y1  CONST_93  O56   N55  C27  C26     0.00   0.0  0
 1Y1  CONST_94  O58   N55  C27  C26   180.00   0.0  0
 1Y1  CONST_95  C46   N52  C26  C27   180.00   0.0  0
 1Y1  CONST_96  HN52  N52  C26  C8    180.00   0.0  0
 1Y1  CONST_97  S64   N53  C33  C22   180.00   0.0  0
 1Y1  CONST_98  HN53  N53  C33  C22     0.00   0.0  0
 1Y1  CONST_99  S64   N53  C33  O57     0.00   0.0  0
 1Y1  Var_01    C36   N50  C25  C7    155.70  30.0  2
 1Y1  Var_02    C38   C36  N50  C25   150.50  30.0  1
 1Y1  Var_03    C39   C37  N50  C25  -151.74  30.0  1
 1Y1  Var_04    C39   N51  C38  C36   -58.78  30.0  1
 1Y1  Var_05    C38   N51  C39  C37    58.43  30.0  1
 1Y1  Var_06    O61   C40  C34  C42    56.52  30.0  1
 1Y1  Var_07    O61   C41  C35  C42   -56.09  30.0  1
 1Y1  Var_08    N51   C38  C36  N50    56.54  30.0  1
 1Y1  Var_09    N51   C39  C37  N50   -54.76  30.0  1
 1Y1  Var_10    N51   C45  C23  C21   -87.13  30.0  2
 1Y1  Var_11    H41   C41  O61  C40   -62.33  30.0  1
 1Y1  Var_12    H40   C40  O61  C41   178.98  30.0  1
 1Y1  Var_13    N53   C33  C22  C5    -34.76  30.0  2
 1Y1  Var_14    N53   S64  C31  C11    77.33  30.0  2
 1Y1  Var_15    C42   C46  N52  C26  -172.04  30.0  3
 1Y1  Var_16    C47   C48  O63  C29   170.73  30.0  3
 1Y1  Var_17    C33   N53  S64  C31    62.77  30.0  1
 1Y1  Var_18    C48   C47  N54  C43    71.55  30.0  1
 1Y1  Var_19    O63   C48  C47  N54    62.43  30.0  1
 1Y1  Var_20    H44   C44  N54  C43  -176.79  30.0  3
 1Y1  Var_21    H43   C43  N54  C44    56.10  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
 1Y1  chir_01  C42  C34  C35  C46  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
 1Y1  plan-1  C1    0.020
 1Y1  plan-1  C2    0.020
 1Y1  plan-1  C9    0.020
 1Y1  plan-1  C20   0.020
 1Y1  plan-1  C21   0.020
 1Y1  plan-1  C23   0.020
 1Y1  plan-1  C29   0.020
 1Y1  plan-1  C45   0.020
 1Y1  plan-1  O63   0.020
 1Y1  plan-1  H1    0.020
 1Y1  plan-1  H2    0.020
 1Y1  plan-1  H9    0.020
 1Y1  plan-2  C27   0.020
 1Y1  plan-2  N55   0.020
 1Y1  plan-2  O56   0.020
 1Y1  plan-2  O58   0.020
 1Y1  plan-3  C5    0.020
 1Y1  plan-3  C7    0.020
 1Y1  plan-3  C16   0.020
 1Y1  plan-3  C22   0.020
 1Y1  plan-3  C25   0.020
 1Y1  plan-3  C30   0.020
 1Y1  plan-3  N50   0.020
 1Y1  plan-3  O62   0.020
 1Y1  plan-3  H5    0.020
 1Y1  plan-3  H7    0.020
 1Y1  plan-3  H16   0.020
 1Y1  plan-3  C33   0.020
 1Y1  plan-4  C8    0.020
 1Y1  plan-4  C11   0.020
 1Y1  plan-4  C17   0.020
 1Y1  plan-4  C26   0.020
 1Y1  plan-4  C27   0.020
 1Y1  plan-4  C31   0.020
 1Y1  plan-4  N55   0.020
 1Y1  plan-4  S64   0.020
 1Y1  plan-4  H8    0.020
 1Y1  plan-4  H11   0.020
 1Y1  plan-4  H17   0.020
 1Y1  plan-4  N52   0.020
 1Y1  plan-5  C3    0.020
 1Y1  plan-5  C4    0.020
 1Y1  plan-5  CL6   0.020
 1Y1  plan-5  C12   0.020
 1Y1  plan-5  C13   0.020
 1Y1  plan-5  C20   0.020
 1Y1  plan-5  C21   0.020
 1Y1  plan-5  C32   0.020
 1Y1  plan-5  H3    0.020
 1Y1  plan-5  H4    0.020
 1Y1  plan-5  H12   0.020
 1Y1  plan-5  H13   0.020
 1Y1  plan-6  C22   0.020
 1Y1  plan-6  N53   0.020
 1Y1  plan-6  O57   0.020
 1Y1  plan-6  S64   0.020
 1Y1  plan-6  HN53  0.020
 1Y1  plan-6  C33   0.020
 1Y1  plan-7  C6    0.020
 1Y1  plan-7  C10   0.020
 1Y1  plan-7  C14   0.020
 1Y1  plan-7  C15   0.020
 1Y1  plan-7  C18   0.020
 1Y1  plan-7  C19   0.020
 1Y1  plan-7  C24   0.020
 1Y1  plan-7  C28   0.020
 1Y1  plan-7  N49   0.020
 1Y1  plan-7  O62   0.020
 1Y1  plan-7  H6    0.020
 1Y1  plan-7  H10   0.020
 1Y1  plan-7  H14   0.020
 1Y1  plan-7  H15   0.020
 1Y1  plan-7  H18   0.020
 1Y1  plan-7  HN49  0.020
 1Y1  plan-8  C26   0.020
 1Y1  plan-8  C46   0.020
 1Y1  plan-8  HN52  0.020
 1Y1  plan-8  N52   0.020

