# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 19:57:32 2020
#   Inital geometry file: a 266 line input string
#   Ligand name: [(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=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
 J1H  J1H  '[(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium'  ligand  107  60  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J1H
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
 J1H  C1   C   CR16   0  -0.291   -9.2787  -0.6319  -1.0858
 J1H  C2   C   CR16   0  -0.203   -8.8536  -1.9503  -1.1361
 J1H  C3   C   CR6    0  -0.055   -9.0257  -2.7551  -0.0218
 J1H  CL4  CL  CL     0  -0.139   -8.4761  -4.4014  -0.0629
 J1H  C5   C   CR16   0  -0.199   -9.6338  -2.2678   1.1242
 J1H  C6   C   CR16   0  -0.307  -10.0505  -0.9461   1.1569
 J1H  C7   C   CR6    0   0.094   -9.8589  -0.1043   0.0647
 J1H  C8   C   CR6    0   0.042  -10.2900   1.3141   0.0961
 J1H  C9   C   CR16   0  -0.288  -11.2570   1.7387  -0.8127
 J1H  C10  C   CR16   0  -0.256  -11.7041   3.0528  -0.8294
 J1H  C11  C   CR16   0  -0.252  -11.1762   3.9656   0.0698
 J1H  C12  C   CR16   0  -0.309  -10.2010   3.5541   0.9688
 J1H  C13  C   CR6    0   0.092   -9.7478   2.2397   1.0005
 J1H  C14  C   CH2    0  -0.367   -8.6703   1.8487   1.9837
 J1H  N15  N   NT     0  -0.405   -7.5906   1.1466   1.3369
 J1H  C18  C   CH2    0  -0.273   -6.8080   0.3069   2.2048
 J1H  C19  C   CH2    0  -0.313   -5.8891  -0.5875   1.3929
 J1H  C16  C   CH2    0  -0.276   -6.7456   1.9818   0.5221
 J1H  C17  C   CH2    0  -0.306   -5.8254   1.1226  -0.3218
 J1H  N20  N   NT     0  -0.521   -5.0562   0.2011   0.5033
 J1H  C21  C   C      0   0.407   -3.8629  -0.3018   0.0555
 J1H  C24  C   C1     0  -0.334   -2.9981   0.4645  -0.7559
 J1H  C25  C   C1     0  -0.244   -1.7773  -0.0228  -1.1606
 J1H  C22  C   C1     0  -0.353   -3.4229  -1.5947   0.4014
 J1H  C23  C   C1     0  -0.263   -2.1934  -2.0686  -0.0062
 J1H  C26  C   C      0  -0.076   -1.3358  -1.2965  -0.7890
 J1H  C27  C   C      0   0.586   -0.0170  -1.7468  -1.2595
 J1H  O28  O   O      0  -0.440    0.6380  -1.1517  -2.0925
 J1H  N29  N   NC1    0  -0.845    0.4720  -2.9053  -0.6901
 J1H  S30  S   S      0   1.399    1.9428  -3.5817  -1.1146
 J1H  O31  O   OS     0  -0.642    2.0638  -4.7130  -0.2130
 J1H  O32  O   OS     0  -0.625    1.9787  -3.7843  -2.5468
 J1H  C33  C   C      0  -0.238    3.1422  -2.3746  -0.6880
 J1H  C34  C   C1     0  -0.274    3.5402  -2.2635   0.6209
 J1H  C35  C   C      0   0.200    4.4856  -1.3109   0.9880
 J1H  N36  N   N      1   0.352    4.8393  -1.2781   2.3817
 J1H  O38  O   O     -1  -0.414    5.6611  -0.4627   2.7628
 J1H  O37  O   O      0  -0.380    4.3119  -2.0630   3.1348
 J1H  C39  C   C1     0  -0.185    3.6995  -1.5409  -1.6629
 J1H  C40  C   C1     0  -0.350    4.6317  -0.6069  -1.3116
 J1H  C41  C   C      0   0.443    5.0667  -0.4297   0.0264
 J1H  N42  N   NH1    0  -0.678    5.9754   0.5031   0.3390
 J1H  C43  C   CH1    0  -0.134    6.5814   1.4807  -0.5406
 J1H  C44  C   CH2    0  -0.482    8.0779   1.5837  -0.2324
 J1H  C45  C   CH2    0  -0.301    8.7636   0.2602  -0.5227
 J1H  N46  N   NT     1  -0.383   10.2408   0.2182  -0.2384
 J1H  C47  C   CH3    0  -0.561   10.9514   1.2284  -1.0707
 J1H  C49  C   CH3    0  -0.559   10.4881   0.4749   1.2079
 J1H  C48  C   CH2    0  -0.472   10.6968  -1.1715  -0.6066
 J1H  C58  C   C      0   0.440   12.1899  -1.5538  -0.4355
 J1H  O60  O   OC    -1  -0.586   12.3985  -2.7240  -0.7842
 J1H  O59  O   O      0  -0.570   13.0029  -0.7256   0.0046
 J1H  C50  C   CH2    0  -0.556    5.9369   2.8579  -0.3713
 J1H  S51  S   S2     0   0.053    4.1794   2.7628  -0.7937
 J1H  C52  C   CR6    0  -0.091    3.5691   4.3654  -0.3886
 J1H  C53  C   CR16   0  -0.263    4.3689   5.4378  -0.0025
 J1H  C54  C   CR16   0  -0.237    3.7867   6.6653   0.2915
 J1H  C55  C   CR16   0  -0.270    2.4146   6.8404   0.1983
 J1H  C56  C   CR16   0  -0.241    1.6180   5.7702  -0.1929
 J1H  C57  C   CR16   0  -0.267    2.1862   4.5408  -0.4822
 J1H  H1   H   HCR6   0   0.256   -9.1284   0.0032  -1.9499
 J1H  H2   H   HCR6   0   0.276   -8.3882  -2.3397  -2.0314
 J1H  H3   H   HCR6   0   0.276   -9.7846  -2.9084   1.9827
 J1H  H4   H   HCR6   0   0.260  -10.5333  -0.5748   2.0523
 J1H  H5   H   HCR6   0   0.250  -11.6772   1.0242  -1.5103
 J1H  H6   H   HCR6   0   0.256  -12.4600   3.3571  -1.5419
 J1H  H7   H   HCR6   0   0.255  -11.5108   4.9948   0.0675
 J1H  H8   H   HCR6   0   0.251   -9.7701   4.2732   1.6559
 J1H  H9   H   HCH2   0   0.226   -8.3315   2.7501   2.5199
 J1H  H10  H   HCH2   0   0.254   -9.0933   1.1913   2.7474
 J1H  H12  H   HCH2   0   0.198   -6.2049   0.8856   2.9264
 J1H  H13  H   HCH2   0   0.242   -7.4777  -0.3361   2.7797
 J1H  H14  H   HCH2   0   0.256   -5.2659  -1.1374   2.0957
 J1H  H15  H   HCH2   0   0.233   -6.4906  -1.3157   0.8313
 J1H  H16  H   HCH2   0   0.245   -7.3623   2.5784  -0.1538
 J1H  H17  H   HCH2   0   0.199   -6.1475   2.6860   1.1272
 J1H  H18  H   HCH2   0   0.234   -6.4299   0.5571  -1.0432
 J1H  H19  H   HCH2   0   0.261   -5.1651   1.7745  -0.8861
 J1H  H20  H   H      0   0.271   -3.2641   1.4680  -1.0548
 J1H  H21  H   H      0   0.262   -1.1441   0.6084  -1.7698
 J1H  H22  H   H      0   0.276   -4.0458  -2.2607   0.9788
 J1H  H23  H   H      0   0.251   -1.9417  -3.0811   0.2835
 J1H  H24  H   HNC1   0   0.445    0.0285  -3.3312   0.1133
 J1H  H25  H   H      0   0.321    3.1241  -2.9113   1.3792
 J1H  H26  H   H      0   0.296    3.4064  -1.6254  -2.6991
 J1H  H27  H   H      0   0.300    5.0371   0.0148  -2.0947
 J1H  H28  H   HNH1   0   0.418    6.1840   0.6063   1.3216
 J1H  H29  H   HCH1   0   0.293    6.4742   1.1633  -1.5775
 J1H  H30  H   HCH2   0   0.286    8.4887   2.3832  -0.8491
 J1H  H31  H   HCH2   0   0.273    8.2018   1.8849   0.8103
 J1H  H32  H   HCH2   0   0.298    8.3180  -0.5400   0.0681
 J1H  H33  H   HCH2   0   0.306    8.6456   0.0010  -1.5754
 J1H  H34  H   HCH3   0   0.286   10.6458   2.2270  -0.7754
 J1H  H35  H   HCH3   0   0.304   12.0175   1.1160  -0.9170
 J1H  H36  H   HCH3   0   0.284   10.7021   1.0610  -2.1159
 J1H  H37  H   HCH3   0   0.281    9.8920  -0.2193   1.7955
 J1H  H38  H   HCH3   0   0.305   11.5422   0.3296   1.4092
 J1H  H39  H   HCH3   0   0.286   10.2091   1.4954   1.4495
 J1H  H40  H   HCH2   0   0.302   10.0938  -1.8573  -0.0101
 J1H  H41  H   HCH2   0   0.302   10.4169  -1.3146  -1.6513
 J1H  H43  H   HCH2   0   0.285    6.0516   3.1944   0.6614
 J1H  H44  H   HCH2   0   0.294    6.4436   3.5673  -1.0264
 J1H  H45  H   HCR6   0   0.267    5.4425   5.3380   0.0740
 J1H  H46  H   HCR6   0   0.261    4.4202   7.4897   0.5928
 J1H  H47  H   HCR6   0   0.258    1.9690   7.7988   0.4292
 J1H  H48  H   HCR6   0   0.261    0.5449   5.8893  -0.2692
 J1H  H49  H   HCR6   0   0.264    1.5517   3.7131  -0.7770

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
 J1H  C17  C16  single    1.516  0.020  1.516
 J1H  C17  N20  single    1.457  0.020  1.457
 J1H  C16  N15  single    1.441  0.020  1.441
 J1H  C25  C24  aromatic  1.375  0.020  1.375
 J1H  C25  C26  aromatic  1.398  0.020  1.398
 J1H  C24  C21  aromatic  1.412  0.020  1.412
 J1H  O28  C27  double    1.215  0.020  1.215
 J1H  N15  C14  single    1.441  0.020  1.441
 J1H  N15  C18  single    1.439  0.020  1.439
 J1H  C27  C26  single    1.471  0.020  1.471
 J1H  C27  N29  single    1.380  0.020  1.380
 J1H  C26  C23  aromatic  1.394  0.020  1.394
 J1H  C21  N20  single    1.370  0.020  1.370
 J1H  C21  C22  aromatic  1.409  0.020  1.409
 J1H  N20  C19  single    1.452  0.020  1.452
 J1H  C14  C13  single    1.510  0.020  1.510
 J1H  O32  S30  double    1.447  0.020  1.447
 J1H  C12  C13  aromatic  1.391  0.020  1.391
 J1H  C12  C11  aromatic  1.389  0.020  1.389
 J1H  C13  C8   aromatic  1.403  0.020  1.403
 J1H  C23  C22  aromatic  1.379  0.020  1.379
 J1H  N29  S30  single    1.674  0.020  1.674
 J1H  C19  C18  single    1.518  0.020  1.518
 J1H  C39  C40  aromatic  1.366  0.020  1.366
 J1H  C39  C33  aromatic  1.399  0.020  1.399
 J1H  C11  C10  aromatic  1.386  0.020  1.386
 J1H  S30  C33  single    1.754  0.020  1.754
 J1H  S30  O31  double    1.452  0.020  1.452
 J1H  C54  C53  aromatic  1.390  0.020  1.390
 J1H  C54  C55  aromatic  1.386  0.020  1.386
 J1H  C53  C52  aromatic  1.392  0.020  1.392
 J1H  C40  C41  aromatic  1.418  0.020  1.418
 J1H  C50  S51  single    1.810  0.020  1.810
 J1H  C50  C43  single    1.530  0.020  1.530
 J1H  C33  C34  aromatic  1.373  0.020  1.373
 J1H  C8   C7   single    1.483  0.020  1.483
 J1H  C8   C9   aromatic  1.393  0.020  1.393
 J1H  C6   C7   aromatic  1.392  0.020  1.392
 J1H  C6   C5   aromatic  1.386  0.020  1.386
 J1H  C10  C9   aromatic  1.388  0.020  1.388
 J1H  C55  C56  aromatic  1.390  0.020  1.390
 J1H  C52  S51  single    1.762  0.020  1.762
 J1H  C52  C57  aromatic  1.397  0.020  1.397
 J1H  O59  C58  deloc     1.241  0.020  1.241
 J1H  C43  N42  single    1.448  0.020  1.448
 J1H  C43  C44  single    1.531  0.020  1.531
 J1H  C7   C1   aromatic  1.392  0.020  1.392
 J1H  C5   C3   aromatic  1.386  0.020  1.386
 J1H  C41  N42  single    1.339  0.020  1.339
 J1H  C41  C35  aromatic  1.428  0.020  1.428
 J1H  C45  C44  single    1.519  0.020  1.519
 J1H  C45  N46  single    1.505  0.020  1.505
 J1H  C34  C35  aromatic  1.391  0.020  1.391
 J1H  C49  N46  single    1.490  0.020  1.490
 J1H  O60  C58  deloc     1.239  0.020  1.239
 J1H  C58  C48  single    1.551  0.020  1.551
 J1H  C56  C57  aromatic  1.385  0.020  1.385
 J1H  C35  N36  single    1.438  0.020  1.438
 J1H  C1   C2   aromatic  1.386  0.020  1.386
 J1H  C3   C2   aromatic  1.385  0.020  1.385
 J1H  C3   CL4  single    1.736  0.020  1.736
 J1H  N46  C48  single    1.508  0.020  1.508
 J1H  N46  C47  single    1.489  0.020  1.489
 J1H  N36  O37  double    1.209  0.020  1.209
 J1H  N36  O38  single    1.219  0.020  1.219
 J1H  C1   H1   single    0.930  0.020  1.080
 J1H  C2   H2   single    0.930  0.020  1.080
 J1H  C5   H3   single    0.930  0.020  1.080
 J1H  C6   H4   single    0.930  0.020  1.080
 J1H  C9   H5   single    0.930  0.020  1.080
 J1H  C10  H6   single    0.930  0.020  1.080
 J1H  C11  H7   single    0.930  0.020  1.080
 J1H  C12  H8   single    0.930  0.020  1.080
 J1H  C14  H9   single    0.970  0.020  1.090
 J1H  C14  H10  single    0.970  0.020  1.090
 J1H  C18  H12  single    0.970  0.020  1.090
 J1H  C18  H13  single    0.970  0.020  1.090
 J1H  C19  H14  single    0.970  0.020  1.090
 J1H  C19  H15  single    0.970  0.020  1.090
 J1H  C16  H16  single    0.970  0.020  1.090
 J1H  C16  H17  single    0.970  0.020  1.090
 J1H  C17  H18  single    0.970  0.020  1.090
 J1H  C17  H19  single    0.970  0.020  1.090
 J1H  C24  H20  single    0.930  0.020  1.080
 J1H  C25  H21  single    0.930  0.020  1.080
 J1H  C22  H22  single    0.930  0.020  1.080
 J1H  C23  H23  single    0.930  0.020  1.080
 J1H  N29  H24  single    0.860  0.020  1.020
 J1H  C34  H25  single    0.930  0.020  1.080
 J1H  C39  H26  single    0.930  0.020  1.080
 J1H  C40  H27  single    0.930  0.020  1.080
 J1H  N42  H28  single    0.860  0.020  1.020
 J1H  C43  H29  single    0.970  0.020  1.090
 J1H  C44  H30  single    0.970  0.020  1.090
 J1H  C44  H31  single    0.970  0.020  1.090
 J1H  C45  H32  single    0.970  0.020  1.090
 J1H  C45  H33  single    0.970  0.020  1.090
 J1H  C47  H34  single    0.970  0.020  1.090
 J1H  C47  H35  single    0.970  0.020  1.090
 J1H  C47  H36  single    0.970  0.020  1.090
 J1H  C49  H37  single    0.970  0.020  1.090
 J1H  C49  H38  single    0.970  0.020  1.090
 J1H  C49  H39  single    0.970  0.020  1.090
 J1H  C48  H40  single    0.970  0.020  1.090
 J1H  C48  H41  single    0.970  0.020  1.090
 J1H  C50  H43  single    0.970  0.020  1.090
 J1H  C50  H44  single    0.970  0.020  1.090
 J1H  C53  H45  single    0.930  0.020  1.080
 J1H  C54  H46  single    0.930  0.020  1.080
 J1H  C55  H47  single    0.930  0.020  1.080
 J1H  C56  H48  single    0.930  0.020  1.080
 J1H  C57  H49  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 J1H  H1   C1   C7   119.66  3.000
 J1H  H1   C1   C2   119.10  3.000
 J1H  C7   C1   C2   121.21  3.000
 J1H  H2   C2   C3   120.67  3.000
 J1H  H2   C2   C1   120.30  3.000
 J1H  C3   C2   C1   119.03  3.000
 J1H  C5   C3   CL4  119.47  3.000
 J1H  CL4  C3   C2   119.51  3.000
 J1H  C5   C3   C2   121.02  3.000
 J1H  H3   C5   C6   120.27  3.000
 J1H  H3   C5   C3   120.61  3.000
 J1H  C6   C5   C3   119.13  3.000
 J1H  H4   C6   C7   120.18  3.000
 J1H  H4   C6   C5   118.72  3.000
 J1H  C7   C6   C5   121.11  3.000
 J1H  C8   C7   C6   121.45  3.000
 J1H  C6   C7   C1   118.45  3.000
 J1H  C8   C7   C1   120.07  3.000
 J1H  C13  C8   C9   119.18  3.000
 J1H  C9   C8   C7   118.65  3.000
 J1H  C13  C8   C7   122.17  3.000
 J1H  H5   C9   C10  119.44  3.000
 J1H  H5   C9   C8   119.23  3.000
 J1H  C10  C9   C8   121.33  3.000
 J1H  H6   C10  C11  120.53  3.000
 J1H  H6   C10  C9   119.93  3.000
 J1H  C11  C10  C9   119.53  3.000
 J1H  H7   C11  C12  120.02  3.000
 J1H  H7   C11  C10  120.48  3.000
 J1H  C12  C11  C10  119.50  3.000
 J1H  H8   C12  C13  118.88  3.000
 J1H  H8   C12  C11  119.53  3.000
 J1H  C13  C12  C11  121.58  3.000
 J1H  C14  C13  C12  119.48  3.000
 J1H  C12  C13  C8   118.87  3.000
 J1H  C14  C13  C8   121.64  3.000
 J1H  H10  C14  H9   105.72  3.000
 J1H  H10  C14  N15  108.10  3.000
 J1H  H9   C14  N15  112.74  3.000
 J1H  H10  C14  C13  109.54  3.000
 J1H  H9   C14  C13  108.92  3.000
 J1H  N15  C14  C13  111.62  3.000
 J1H  C16  N15  C18  111.13  3.000
 J1H  C18  N15  C14  114.89  3.000
 J1H  C16  N15  C14  114.25  3.000
 J1H  H13  C18  H12  107.43  3.000
 J1H  H13  C18  C19  107.81  3.000
 J1H  H12  C18  C19  109.13  3.000
 J1H  H13  C18  N15  109.13  3.000
 J1H  H12  C18  N15  112.67  3.000
 J1H  C19  C18  N15  110.51  3.000
 J1H  H15  C19  H14  107.97  3.000
 J1H  H15  C19  N20  111.15  3.000
 J1H  H14  C19  N20  109.98  3.000
 J1H  H15  C19  C18  109.42  3.000
 J1H  H14  C19  C18  107.40  3.000
 J1H  N20  C19  C18  110.80  3.000
 J1H  H17  C16  H16  107.26  3.000
 J1H  H17  C16  C17  109.74  3.000
 J1H  H16  C16  C17  107.93  3.000
 J1H  H17  C16  N15  112.17  3.000
 J1H  H16  C16  N15  109.60  3.000
 J1H  C17  C16  N15  110.02  3.000
 J1H  H19  C17  H18  107.61  3.000
 J1H  H19  C17  N20  110.67  3.000
 J1H  H18  C17  N20  109.70  3.000
 J1H  H19  C17  C16  108.55  3.000
 J1H  H18  C17  C16  108.88  3.000
 J1H  N20  C17  C16  111.34  3.000
 J1H  C21  N20  C17  120.46  3.000
 J1H  C21  N20  C19  120.04  3.000
 J1H  C17  N20  C19  112.82  3.000
 J1H  C22  C21  C24  116.61  3.000
 J1H  C22  C21  N20  121.91  3.000
 J1H  C24  C21  N20  121.47  3.000
 J1H  H20  C24  C25  117.79  3.000
 J1H  H20  C24  C21  120.82  3.000
 J1H  C25  C24  C21  121.37  3.000
 J1H  H21  C25  C26  119.75  3.000
 J1H  H21  C25  C24  118.59  3.000
 J1H  C26  C25  C24  121.65  3.000
 J1H  H22  C22  C23  117.43  3.000
 J1H  H22  C22  C21  121.16  3.000
 J1H  C23  C22  C21  121.40  3.000
 J1H  H23  C23  C26  121.67  3.000
 J1H  H23  C23  C22  116.70  3.000
 J1H  C26  C23  C22  121.60  3.000
 J1H  C27  C26  C23  124.16  3.000
 J1H  C23  C26  C25  117.34  3.000
 J1H  C27  C26  C25  118.49  3.000
 J1H  N29  C27  O28  120.18  3.000
 J1H  N29  C27  C26  116.27  3.000
 J1H  O28  C27  C26  123.54  3.000
 J1H  H24  N29  S30  114.62  3.000
 J1H  H24  N29  C27  121.71  3.000
 J1H  S30  N29  C27  123.09  3.000
 J1H  C33  S30  O32  108.67  3.000
 J1H  C33  S30  O31  109.16  3.000
 J1H  O32  S30  O31  120.23  3.000
 J1H  O31  S30  N29  103.34  3.000
 J1H  C33  S30  N29  105.13  3.000
 J1H  O32  S30  N29  109.24  3.000
 J1H  C39  C33  C34  120.06  3.000
 J1H  C34  C33  S30  119.07  3.000
 J1H  C39  C33  S30  120.87  3.000
 J1H  H25  C34  C35  119.14  3.000
 J1H  H25  C34  C33  120.59  3.000
 J1H  C35  C34  C33  120.27  3.000
 J1H  C41  C35  N36  122.57  3.000
 J1H  N36  C35  C34  116.00  3.000
 J1H  C41  C35  C34  121.43  3.000
 J1H  O37  N36  O38  122.26  3.000
 J1H  O38  N36  C35  118.96  3.000
 J1H  O37  N36  C35  118.79  3.000
 J1H  H26  C39  C40  119.05  3.000
 J1H  H26  C39  C33  120.93  3.000
 J1H  C40  C39  C33  120.03  3.000
 J1H  H27  C40  C41  119.84  3.000
 J1H  H27  C40  C39  117.64  3.000
 J1H  C41  C40  C39  122.52  3.000
 J1H  N42  C41  C40  121.03  3.000
 J1H  N42  C41  C35  123.28  3.000
 J1H  C40  C41  C35  115.69  3.000
 J1H  H28  N42  C43  115.83  3.000
 J1H  H28  N42  C41  116.01  3.000
 J1H  C43  N42  C41  127.76  3.000
 J1H  H29  C43  C50  109.03  3.000
 J1H  H29  C43  C44  107.89  3.000
 J1H  C50  C43  C44  109.20  3.000
 J1H  H29  C43  N42  109.89  3.000
 J1H  C44  C43  N42  109.40  3.000
 J1H  C50  C43  N42  111.36  3.000
 J1H  H31  C44  H30  107.16  3.000
 J1H  H31  C44  C45  111.81  3.000
 J1H  H30  C44  C45  111.16  3.000
 J1H  H31  C44  C43  108.75  3.000
 J1H  H30  C44  C43  107.68  3.000
 J1H  C45  C44  C43  110.13  3.000
 J1H  H33  C45  H32  107.73  3.000
 J1H  H33  C45  N46  106.38  3.000
 J1H  H32  C45  N46  106.17  3.000
 J1H  H33  C45  C44  110.05  3.000
 J1H  H32  C45  C44  110.58  3.000
 J1H  N46  C45  C44  115.56  3.000
 J1H  C48  N46  C49  110.22  3.000
 J1H  C48  N46  C47  110.14  3.000
 J1H  C49  N46  C47  110.27  3.000
 J1H  C47  N46  C45  110.11  3.000
 J1H  C48  N46  C45  106.04  3.000
 J1H  C49  N46  C45  109.98  3.000
 J1H  H36  C47  H35  110.25  3.000
 J1H  H36  C47  H34  109.79  3.000
 J1H  H35  C47  H34  109.52  3.000
 J1H  H36  C47  N46  108.86  3.000
 J1H  H35  C47  N46  108.66  3.000
 J1H  H34  C47  N46  109.74  3.000
 J1H  H39  C49  H38  109.57  3.000
 J1H  H39  C49  H37  109.83  3.000
 J1H  H38  C49  H37  110.33  3.000
 J1H  H39  C49  N46  109.60  3.000
 J1H  H38  C49  N46  108.60  3.000
 J1H  H37  C49  N46  108.88  3.000
 J1H  H41  C48  H40  107.42  3.000
 J1H  H41  C48  C58  108.68  3.000
 J1H  H40  C48  C58  108.48  3.000
 J1H  H41  C48  N46  106.08  3.000
 J1H  H40  C48  N46  106.18  3.000
 J1H  C58  C48  N46  119.43  3.000
 J1H  O59  C58  O60  128.31  3.000
 J1H  O60  C58  C48  111.34  3.000
 J1H  O59  C58  C48  120.35  3.000
 J1H  H44  C50  H43  108.59  3.000
 J1H  H44  C50  S51  110.19  3.000
 J1H  H43  C50  S51  109.80  3.000
 J1H  H44  C50  C43  108.87  3.000
 J1H  H43  C50  C43  109.74  3.000
 J1H  S51  C50  C43  109.63  3.000
 J1H  C52  S51  C50  103.58  3.000
 J1H  C57  C52  C53  119.37  3.000
 J1H  C57  C52  S51  116.20  3.000
 J1H  C53  C52  S51  124.42  3.000
 J1H  H45  C53  C54  118.85  3.000
 J1H  H45  C53  C52  121.26  3.000
 J1H  C54  C53  C52  119.88  3.000
 J1H  H46  C54  C55  120.11  3.000
 J1H  H46  C54  C53  119.10  3.000
 J1H  C55  C54  C53  120.79  3.000
 J1H  H47  C55  C56  120.39  3.000
 J1H  H47  C55  C54  120.35  3.000
 J1H  C56  C55  C54  119.26  3.000
 J1H  H48  C56  C57  119.32  3.000
 J1H  H48  C56  C55  120.21  3.000
 J1H  C57  C56  C55  120.47  3.000
 J1H  H49  C57  C56  119.64  3.000
 J1H  H49  C57  C52  120.12  3.000
 J1H  C56  C57  C52  120.23  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
 J1H  CONST_03  C5   C6   C7   C1      0.00   0.0  0
 J1H  CONST_04  C5   C3   C2   C1      0.00   0.0  0
 J1H  CONST_05  C8   C7   C1   C2    180.00   0.0  0
 J1H  CONST_06  C6   C7   C1   C2      0.00   0.0  0
 J1H  CONST_07  C6   C5   C3   C2      0.00   0.0  0
 J1H  CONST_08  C7   C6   C5   C3      0.00   0.0  0
 J1H  CONST_09  C7   C1   C2   C3      0.00   0.0  0
 J1H  CONST_10  C8   C7   C6   C5    180.00   0.0  0
 J1H  CONST_13  C12  C13  C8   C7    180.00   0.0  0
 J1H  CONST_14  C10  C9   C8   C7    180.00   0.0  0
 J1H  CONST_15  C11  C12  C13  C8      0.00   0.0  0
 J1H  CONST_16  C11  C10  C9   C8      0.00   0.0  0
 J1H  CONST_17  C12  C13  C8   C9      0.00   0.0  0
 J1H  CONST_18  C12  C11  C10  C9      0.00   0.0  0
 J1H  CONST_19  C13  C12  C11  C10     0.00   0.0  0
 J1H  CONST_20  C13  C8   C9   C10     0.00   0.0  0
 J1H  CONST_21  C26  C25  C24  C21     0.00   0.0  0
 J1H  CONST_22  C26  C23  C22  C21     0.00   0.0  0
 J1H  CONST_23  C23  C26  C25  C24     0.00   0.0  0
 J1H  CONST_24  C23  C22  C21  C24     0.00   0.0  0
 J1H  CONST_25  C22  C21  C24  C25     0.00   0.0  0
 J1H  CONST_26  C22  C23  C26  C25     0.00   0.0  0
 J1H  CONST_27  C41  C40  C39  C33     0.00   0.0  0
 J1H  CONST_28  C41  C35  C34  C33     0.00   0.0  0
 J1H  CONST_29  C40  C39  C33  C34     0.00   0.0  0
 J1H  CONST_30  C40  C41  C35  C34     0.00   0.0  0
 J1H  CONST_31  C39  C40  C41  C35     0.00   0.0  0
 J1H  CONST_32  C39  C33  C34  C35     0.00   0.0  0
 J1H  CONST_33  C55  C54  C53  C52     0.00   0.0  0
 J1H  CONST_34  C55  C56  C57  C52     0.00   0.0  0
 J1H  CONST_35  C56  C55  C54  C53     0.00   0.0  0
 J1H  CONST_36  C56  C57  C52  C53     0.00   0.0  0
 J1H  CONST_37  C57  C52  C53  C54     0.00   0.0  0
 J1H  CONST_38  C57  C56  C55  C54     0.00   0.0  0
 J1H  CONST_39  C25  C24  C21  N20   180.00   0.0  0
 J1H  CONST_40  C23  C22  C21  N20   180.00   0.0  0
 J1H  CONST_41  CL4  C3   C2   C1    180.00   0.0  0
 J1H  CONST_42  C6   C5   C3   CL4   180.00   0.0  0
 J1H  CONST_43  C14  C13  C8   C7      0.00   0.0  0
 J1H  CONST_44  C14  C13  C8   C9    180.00   0.0  0
 J1H  CONST_45  C14  C13  C12  C11   180.00   0.0  0
 J1H  CONST_46  C27  C26  C25  C24   180.00   0.0  0
 J1H  CONST_47  C27  C26  C23  C22   180.00   0.0  0
 J1H  CONST_48  C40  C39  C33  S30   180.00   0.0  0
 J1H  CONST_49  C35  C34  C33  S30   180.00   0.0  0
 J1H  CONST_50  N36  C35  C34  C33   180.00   0.0  0
 J1H  CONST_51  N42  C41  C35  C34   180.00   0.0  0
 J1H  CONST_52  C40  C41  C35  N36   180.00   0.0  0
 J1H  CONST_53  N42  C41  C40  C39   180.00   0.0  0
 J1H  CONST_54  C54  C53  C52  S51   180.00   0.0  0
 J1H  CONST_55  C56  C57  C52  S51   180.00   0.0  0
 J1H  CONST_56  H4   C6   C7   C1    180.00   0.0  0
 J1H  CONST_57  H3   C5   C3   C2    180.00   0.0  0
 J1H  CONST_58  H1   C1   C2   C3    180.00   0.0  0
 J1H  CONST_59  H2   C2   C3   C5    180.00   0.0  0
 J1H  CONST_60  H5   C9   C8   C7      0.00   0.0  0
 J1H  CONST_61  H8   C12  C13  C8    180.00   0.0  0
 J1H  CONST_62  H6   C10  C9   C8    180.00   0.0  0
 J1H  CONST_63  H7   C11  C10  C9    180.00   0.0  0
 J1H  CONST_64  H20  C24  C21  N20     0.00   0.0  0
 J1H  CONST_65  H22  C22  C21  N20     0.00   0.0  0
 J1H  CONST_66  H21  C25  C24  C21   180.00   0.0  0
 J1H  CONST_67  H23  C23  C22  C21   180.00   0.0  0
 J1H  CONST_68  H27  C40  C39  C33   180.00   0.0  0
 J1H  CONST_69  H26  C39  C33  C34   180.00   0.0  0
 J1H  CONST_70  H25  C34  C33  C39   180.00   0.0  0
 J1H  CONST_71  H46  C54  C53  C52   180.00   0.0  0
 J1H  CONST_72  H48  C56  C57  C52   180.00   0.0  0
 J1H  CONST_73  H47  C55  C54  C53   180.00   0.0  0
 J1H  CONST_74  H49  C57  C52  C53   180.00   0.0  0
 J1H  CONST_75  H45  C53  C54  C55   180.00   0.0  0
 J1H  CONST_76  O37  N36  C35  C34     0.00   0.0  0
 J1H  CONST_77  O38  N36  C35  C34   180.00   0.0  0
 J1H  CONST_78  C43  N42  C41  C35   180.00   0.0  0
 J1H  CONST_79  C41  C35  N36  O38     0.00   0.0  0
 J1H  CONST_80  C41  C35  N36  O37   180.00   0.0  0
 J1H  CONST_81  C43  N42  C41  C40     0.00   0.0  0
 J1H  CONST_82  H28  N42  C41  C35     0.00   0.0  0
 J1H  CONST_83  S30  N29  C27  C26   180.00   0.0  0
 J1H  CONST_84  H24  N29  C27  C26     0.00   0.0  0
 J1H  CONST_85  S30  N29  C27  O28     0.00   0.0  0
 J1H  Var_01    N20  C17  C16  N15   -55.00  30.0  1
 J1H  Var_02    N20  C19  C18  N15    55.25  30.0  1
 J1H  Var_03    C17  C16  N15  C18    59.22  30.0  1
 J1H  Var_04    C17  N20  C19  C18   -52.27  30.0  1
 J1H  Var_05    C16  C17  N20  C19    52.49  30.0  1
 J1H  Var_06    C24  C21  N20  C19  -176.78  30.0  1
 J1H  Var_07    C16  N15  C18  C19   -59.58  30.0  1
 J1H  Var_08    N15  C14  C13  C8     49.46  30.0  2
 J1H  Var_09    O28  C27  C26  C25    -9.94  30.0  2
 J1H  Var_10    C39  C33  S30  N29  -100.58  30.0  2
 J1H  Var_11    C53  C52  S51  C50     7.11  30.0  2
 J1H  Var_12    C33  S30  N29  C27    62.18  30.0  3
 J1H  Var_13    H43  C50  S51  C52    53.75  30.0  1
 J1H  Var_14    N46  C45  C44  C43  -179.00  30.0  1
 J1H  Var_15    C49  N46  C45  C44    61.22  30.0  3
 J1H  Var_16    C58  C48  N46  C45   179.85  30.0  3
 J1H  Var_17    O59  C58  C48  N46     0.24  30.0  3
 J1H  Var_18    H37  C49  N46  C45    53.52  30.0  3
 J1H  Var_19    H34  C47  N46  C45    65.48  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
 J1H  chir_01  C43  C50  N42  C44  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
 J1H  plan-1  C1   0.020
 J1H  plan-1  C2   0.020
 J1H  plan-1  C3   0.020
 J1H  plan-1  CL4  0.020
 J1H  plan-1  C5   0.020
 J1H  plan-1  C6   0.020
 J1H  plan-1  C7   0.020
 J1H  plan-1  C8   0.020
 J1H  plan-1  H1   0.020
 J1H  plan-1  H2   0.020
 J1H  plan-1  H3   0.020
 J1H  plan-1  H4   0.020
 J1H  plan-2  C48  0.020
 J1H  plan-2  C58  0.020
 J1H  plan-2  O60  0.020
 J1H  plan-2  O59  0.020
 J1H  plan-3  C7   0.020
 J1H  plan-3  C8   0.020
 J1H  plan-3  C9   0.020
 J1H  plan-3  C10  0.020
 J1H  plan-3  C11  0.020
 J1H  plan-3  C12  0.020
 J1H  plan-3  C13  0.020
 J1H  plan-3  C14  0.020
 J1H  plan-3  H5   0.020
 J1H  plan-3  H6   0.020
 J1H  plan-3  H7   0.020
 J1H  plan-3  H8   0.020
 J1H  plan-4  N20  0.020
 J1H  plan-4  C21  0.020
 J1H  plan-4  C24  0.020
 J1H  plan-4  C25  0.020
 J1H  plan-4  C22  0.020
 J1H  plan-4  C23  0.020
 J1H  plan-4  C26  0.020
 J1H  plan-4  C27  0.020
 J1H  plan-4  H20  0.020
 J1H  plan-4  H21  0.020
 J1H  plan-4  H22  0.020
 J1H  plan-4  H23  0.020
 J1H  plan-5  S30  0.020
 J1H  plan-5  C33  0.020
 J1H  plan-5  C34  0.020
 J1H  plan-5  C35  0.020
 J1H  plan-5  N36  0.020
 J1H  plan-5  C39  0.020
 J1H  plan-5  C40  0.020
 J1H  plan-5  C41  0.020
 J1H  plan-5  N42  0.020
 J1H  plan-5  H25  0.020
 J1H  plan-5  H26  0.020
 J1H  plan-5  H27  0.020
 J1H  plan-6  S51  0.020
 J1H  plan-6  C52  0.020
 J1H  plan-6  C53  0.020
 J1H  plan-6  C54  0.020
 J1H  plan-6  C55  0.020
 J1H  plan-6  C56  0.020
 J1H  plan-6  C57  0.020
 J1H  plan-6  H45  0.020
 J1H  plan-6  H46  0.020
 J1H  plan-6  H47  0.020
 J1H  plan-6  H48  0.020
 J1H  plan-6  H49  0.020
 J1H  plan-7  C35  0.020
 J1H  plan-7  N36  0.020
 J1H  plan-7  O38  0.020
 J1H  plan-7  O37  0.020
 J1H  plan-8  C41  0.020
 J1H  plan-8  N42  0.020
 J1H  plan-8  C43  0.020
 J1H  plan-8  H28  0.020
 J1H  plan-9  C26  0.020
 J1H  plan-9  C27  0.020
 J1H  plan-9  O28  0.020
 J1H  plan-9  N29  0.020
 J1H  plan-9  S30  0.020
 J1H  plan-9  H24  0.020

