# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 17:00:41 2022
#   Inital geometry file: a 194 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-2-[[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(/C=C/C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O)cc1
#
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
 59S  59S  "(2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide"  peptide  81  39  .  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_59S
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
 59S  C26  C  C     0   0.580  21.6123  15.7287  30.4718
 59S  C27  C  C1    0  -0.438  21.1777  16.1028  31.8327
 59S  C28  C  C1    0  -0.223  21.0641  17.3907  32.1789
 59S  C29  C  CR6   0   0.125  20.6323  17.9279  33.4600
 59S  C30  C  CR16  0  -0.298  20.3488  17.1324  34.5795
 59S  C31  C  CR16  0  -0.317  19.9335  17.6927  35.7662
 59S  C32  C  CR6   0   0.380  19.7821  19.0808  35.8813
 59S  C35  C  CR16  0  -0.368  20.0624  19.8893  34.7823
 59S  C36  C  CR16  0  -0.290  20.4827  19.3072  33.5954
 59S  O37  O  O     0  -0.492  21.9535  16.5488  29.6270
 59S  O33  O  O2    0  -0.460  19.3694  19.5332  37.0737
 59S  N25  N  NH1   0  -0.666  21.6097  14.3994  30.2274
 59S  C21  C  CH1   0  -0.162  21.8914  13.8529  28.9195
 59S  C20  C  C     0   0.562  20.6305  13.9902  28.0647
 59S  O38  O  O     0  -0.484  19.6033  13.3895  28.3473
 59S  C22  C  CH1   0  -0.264  22.3360  12.3902  29.0094
 59S  C24  C  CH3   0  -0.668  22.5741  11.8197  27.6140
 59S  C23  C  CH3   0  -0.651  23.5972  12.2565  29.8556
 59S  N19  N  NH1   0  -0.625  20.7199  14.8260  27.0226
 59S  C14  C  CH1   0  -0.213  19.5959  15.0940  26.1644
 59S  C13  C  C     0   0.577  19.3232  13.8784  25.2783
 59S  O39  O  O     0  -0.472  20.2328  13.2337  24.7862
 59S  C15  C  CH2   0  -0.438  19.8645  16.3229  25.2968
 59S  C16  C  CH1   0  -0.238  20.1703  17.6059  26.0767
 59S  C17  C  CH3   0  -0.664  19.0802  17.9566  27.0835
 59S  C18  C  CH3   0  -0.649  20.3813  18.7531  25.0943
 59S  C07  C  CH2   0  -0.468  18.1139   8.7727  25.7508
 59S  C03  C  CH1   0  -0.221  17.5379  12.4831  24.3181
 59S  C06  C  CH2   0  -0.461  18.5280  10.1671  26.1864
 59S  C10  C  C     0   0.533  16.2313  10.3491  27.2561
 59S  C04  C  CH2   0  -0.437  16.6395  11.5674  25.1445
 59S  C02  C  C1    0   0.194  16.8774  12.9730  23.0455
 59S  C05  C  CH1   0  -0.378  17.3022  11.0473  26.4295
 59S  C08  C  CH2   0  -0.259  17.3192   8.1177  26.8615
 59S  N12  N  NH1   0  -0.640  18.0187  13.6161  25.0692
 59S  N09  N  NH1   0  -0.620  16.2960   9.0126  27.3710
 59S  H33  H  H     0   0.266  20.9375  15.3033  32.5249
 59S  H12  H  H     0   0.258  21.3072  18.1351  31.4261
 59S  H35  H  HCR6  0   0.256  20.4569  16.0563  34.5278
 59S  H36  H  HCR6  0   0.266  19.7208  17.0637  36.6215
 59S  H37  H  HCH3  0   0.261  18.8678  21.0661  38.2781
 59S  H39  H  HCH3  0   0.231  18.4412  21.3331  36.5784
 59S  H38  H  HCH3  0   0.231  20.1334  21.4733  37.1060
 59S  H40  H  HCR6  0   0.282  19.9608  20.9648  34.8297
 59S  H41  H  HCR6  0   0.262  20.6961  19.9496  32.7492
 59S  H44  H  HNH1  0   0.404  21.2162  13.7784  30.9183
 59S  H7   H  HCH1  0   0.265  22.7094  14.4313  28.4812
 59S  H8   H  HCH1  0   0.235  21.5300  11.8187  29.4828
 59S  H9   H  HCH3  0   0.239  22.9095  10.7849  27.6844
 59S  H10  H  HCH3  0   0.238  21.6760  11.8268  26.9956
 59S  H11  H  HCH3  0   0.223  23.3481  12.3830  27.0879
 59S  H30  H  HCH3  0   0.232  23.4562  12.6147  30.8751
 59S  H31  H  HCH3  0   0.234  23.9032  11.2113  29.9136
 59S  H32  H  HCH3  0   0.220  24.4226  12.8192  29.4137
 59S  H43  H  HNH1  0   0.408  21.6030  15.2661  26.8189
 59S  H25  H  HCH1  0   0.276  18.7197  15.2858  26.7901
 59S  H2   H  HCH2  0   0.247  18.9841  16.4893  24.6683
 59S  H3   H  HCH2  0   0.247  20.6942  16.1079  24.6156
 59S  H26  H  HCH1  0   0.223  21.1066  17.4695  26.6285
 59S  H4   H  HCH3  0   0.231  18.9941  17.2171  27.8810
 59S  H5   H  HCH3  0   0.233  19.2926  18.9159  27.5574
 59S  H6   H  HCH3  0   0.217  18.1064  18.0372  26.5946
 59S  H27  H  HCH3  0   0.229  20.6646  19.6679  25.6165
 59S  H28  H  HCH3  0   0.226  21.1680  18.5256  24.3726
 59S  H29  H  HCH3  0   0.216  19.4665  18.9604  24.5340
 59S  H21  H  HCH2  0   0.237  17.5178   8.8159  24.8351
 59S  H22  H  HCH2  0   0.252  18.9862   8.1569  25.5285
 59S  H15  H  HCH1  0   0.302  18.4232  11.9352  23.9761
 59S  H19  H  HCH2  0   0.250  19.1929  10.6240  25.4523
 59S  H20  H  HCH2  0   0.241  19.1090  10.0991  27.1113
 59S  H16  H  HCH2  0   0.256  15.7308  12.1117  25.4125
 59S  H17  H  HCH2  0   0.257  16.3255  10.7320  24.5148
 59S  H14  H  H     0   0.208  17.3726  13.8561  22.6006
 59S  H18  H  HCH1  0   0.275  17.6053  11.9122  27.0262
 59S  H23  H  HCH2  0   0.250  16.8321   7.2079  26.5080
 59S  H24  H  HCH2  0   0.232  17.9920   7.8256  27.6742
 59S  H1   H  HNH1  0   0.409  17.3323  14.1691  25.5611
 59S  H42  H  HNH1  0   0.390  15.5806   8.5951  27.9486
 59S  O01  O  O     0  -0.359  15.9190  12.4623  22.5306
 59S  C34  C  CH3   0  -0.438  19.1990  20.9257  37.2523
 59S  O11  O  O     0  -0.504  15.3250  10.9918  27.7754

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
 59S  O01  C02  double    1.202  0.020  1.202
 59S  C02  C03  single    1.515  0.020  1.515
 59S  C18  C16  single    1.525  0.020  1.525
 59S  C03  N12  single    1.442  0.020  1.442
 59S  C03  C04  single    1.526  0.020  1.526
 59S  C15  C16  single    1.532  0.020  1.532
 59S  C15  C14  single    1.528  0.020  1.528
 59S  N12  C13  single    1.347  0.020  1.347
 59S  C16  C17  single    1.525  0.020  1.525
 59S  C04  C05  single    1.536  0.020  1.536
 59S  C13  O39  double    1.219  0.020  1.219
 59S  C13  C14  single    1.529  0.020  1.529
 59S  C14  N19  single    1.439  0.020  1.439
 59S  C05  C06  single    1.529  0.020  1.529
 59S  C05  C10  single    1.522  0.020  1.522
 59S  C06  C07  single    1.518  0.020  1.518
 59S  N19  C20  single    1.339  0.020  1.339
 59S  O11  C10  double    1.226  0.020  1.226
 59S  C07  C08  single    1.515  0.020  1.515
 59S  C10  N09  single    1.343  0.020  1.343
 59S  C20  O38  double    1.223  0.020  1.223
 59S  C20  C21  single    1.530  0.020  1.530
 59S  N09  C08  single    1.452  0.020  1.452
 59S  C24  C22  single    1.526  0.020  1.526
 59S  C21  C22  single    1.531  0.020  1.531
 59S  C21  N25  single    1.445  0.020  1.445
 59S  C22  C23  single    1.525  0.020  1.525
 59S  N25  C26  single    1.352  0.020  1.352
 59S  O37  C26  double    1.226  0.020  1.226
 59S  C26  C27  single    1.477  0.020  1.477
 59S  C27  C28  double    1.338  0.020  1.338
 59S  C28  C29  single    1.455  0.020  1.455
 59S  C29  C36  aromatic  1.394  0.020  1.394
 59S  C29  C30  aromatic  1.402  0.020  1.402
 59S  C36  C35  aromatic  1.387  0.020  1.387
 59S  C30  C31  aromatic  1.376  0.020  1.376
 59S  C35  C32  aromatic  1.393  0.020  1.393
 59S  C31  C32  aromatic  1.401  0.020  1.401
 59S  C32  O33  single    1.340  0.020  1.340
 59S  O33  C34  single    1.414  0.020  1.414
 59S  N12  H1   single    0.860  0.020  1.020
 59S  C15  H2   single    0.970  0.020  1.090
 59S  C15  H3   single    0.970  0.020  1.090
 59S  C17  H4   single    0.970  0.020  1.090
 59S  C17  H5   single    0.970  0.020  1.090
 59S  C17  H6   single    0.970  0.020  1.090
 59S  C21  H7   single    0.970  0.020  1.090
 59S  C22  H8   single    0.970  0.020  1.090
 59S  C24  H9   single    0.970  0.020  1.090
 59S  C24  H10  single    0.970  0.020  1.090
 59S  C24  H11  single    0.970  0.020  1.090
 59S  C28  H12  single    0.930  0.020  1.080
 59S  C02  H14  single    0.930  0.020  1.080
 59S  C03  H15  single    0.970  0.020  1.090
 59S  C04  H16  single    0.970  0.020  1.090
 59S  C04  H17  single    0.970  0.020  1.090
 59S  C05  H18  single    0.970  0.020  1.090
 59S  C06  H19  single    0.970  0.020  1.090
 59S  C06  H20  single    0.970  0.020  1.090
 59S  C07  H21  single    0.970  0.020  1.090
 59S  C07  H22  single    0.970  0.020  1.090
 59S  C08  H23  single    0.970  0.020  1.090
 59S  C08  H24  single    0.970  0.020  1.090
 59S  C14  H25  single    0.970  0.020  1.090
 59S  C16  H26  single    0.970  0.020  1.090
 59S  C18  H27  single    0.970  0.020  1.090
 59S  C18  H28  single    0.970  0.020  1.090
 59S  C18  H29  single    0.970  0.020  1.090
 59S  C23  H30  single    0.970  0.020  1.090
 59S  C23  H31  single    0.970  0.020  1.090
 59S  C23  H32  single    0.970  0.020  1.090
 59S  C27  H33  single    0.930  0.020  1.080
 59S  C30  H35  single    0.930  0.020  1.080
 59S  C31  H36  single    0.930  0.020  1.080
 59S  C34  H37  single    0.970  0.020  1.090
 59S  C34  H38  single    0.970  0.020  1.090
 59S  C34  H39  single    0.970  0.020  1.090
 59S  C35  H40  single    0.930  0.020  1.080
 59S  C36  H41  single    0.930  0.020  1.080
 59S  N09  H42  single    0.860  0.020  1.020
 59S  N19  H43  single    0.860  0.020  1.020
 59S  N25  H44  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
 59S  N25  C26  O37  122.27  3.000
 59S  O37  C26  C27  123.19  3.000
 59S  N25  C26  C27  114.54  3.000
 59S  H33  C27  C28  121.70  3.000
 59S  H33  C27  C26  117.81  3.000
 59S  C28  C27  C26  120.47  3.000
 59S  H12  C28  C29  115.06  3.000
 59S  H12  C28  C27  117.47  3.000
 59S  C29  C28  C27  127.47  3.000
 59S  C36  C29  C30  117.52  3.000
 59S  C30  C29  C28  123.61  3.000
 59S  C36  C29  C28  118.87  3.000
 59S  H35  C30  C31  118.41  3.000
 59S  H35  C30  C29  120.37  3.000
 59S  C31  C30  C29  121.22  3.000
 59S  H36  C31  C32  119.30  3.000
 59S  H36  C31  C30  120.26  3.000
 59S  C32  C31  C30  120.44  3.000
 59S  O33  C32  C35  124.61  3.000
 59S  O33  C32  C31  116.15  3.000
 59S  C35  C32  C31  119.24  3.000
 59S  H40  C35  C36  118.90  3.000
 59S  H40  C35  C32  121.59  3.000
 59S  C36  C35  C32  119.51  3.000
 59S  H41  C36  C35  118.63  3.000
 59S  H41  C36  C29  119.31  3.000
 59S  C35  C36  C29  122.06  3.000
 59S  C34  O33  C32  118.80  3.000
 59S  H44  N25  C21  117.58  3.000
 59S  H44  N25  C26  118.83  3.000
 59S  C21  N25  C26  122.36  3.000
 59S  H7   C21  C22  108.15  3.000
 59S  H7   C21  C20  110.19  3.000
 59S  C22  C21  C20  110.97  3.000
 59S  H7   C21  N25  107.97  3.000
 59S  C22  C21  N25  111.39  3.000
 59S  C20  C21  N25  108.13  3.000
 59S  N19  C20  O38  122.85  3.000
 59S  O38  C20  C21  121.27  3.000
 59S  N19  C20  C21  115.85  3.000
 59S  H8   C22  C23  108.85  3.000
 59S  H8   C22  C24  108.35  3.000
 59S  C23  C22  C24  110.22  3.000
 59S  H8   C22  C21  108.06  3.000
 59S  C23  C22  C21  110.88  3.000
 59S  C24  C22  C21  110.41  3.000
 59S  H11  C24  H10  107.89  3.000
 59S  H11  C24  H9   107.62  3.000
 59S  H10  C24  H9   107.23  3.000
 59S  H11  C24  C22  110.99  3.000
 59S  H10  C24  C22  112.80  3.000
 59S  H9   C24  C22  110.11  3.000
 59S  H32  C23  H31  107.65  3.000
 59S  H32  C23  H30  107.87  3.000
 59S  H31  C23  H30  107.55  3.000
 59S  H32  C23  C22  110.82  3.000
 59S  H31  C23  C22  110.22  3.000
 59S  H30  C23  C22  112.54  3.000
 59S  H43  N19  C14  118.86  3.000
 59S  H43  N19  C20  119.25  3.000
 59S  C14  N19  C20  121.88  3.000
 59S  H25  C14  C15  108.94  3.000
 59S  H25  C14  C13  109.16  3.000
 59S  C15  C14  C13  109.98  3.000
 59S  H25  C14  N19  108.49  3.000
 59S  C13  C14  N19  109.68  3.000
 59S  C15  C14  N19  110.54  3.000
 59S  N12  C13  O39  123.85  3.000
 59S  O39  C13  C14  121.44  3.000
 59S  N12  C13  C14  114.68  3.000
 59S  H3   C15  H2   106.39  3.000
 59S  H3   C15  C16  109.26  3.000
 59S  H2   C15  C16  109.00  3.000
 59S  H3   C15  C14  109.18  3.000
 59S  H2   C15  C14  107.87  3.000
 59S  C16  C15  C14  114.80  3.000
 59S  H26  C16  C18  107.45  3.000
 59S  H26  C16  C17  107.89  3.000
 59S  C18  C16  C17  110.56  3.000
 59S  H26  C16  C15  108.83  3.000
 59S  C17  C16  C15  112.71  3.000
 59S  C18  C16  C15  109.24  3.000
 59S  H6   C17  H5   107.64  3.000
 59S  H6   C17  H4   107.86  3.000
 59S  H5   C17  H4   107.09  3.000
 59S  H6   C17  C16  111.02  3.000
 59S  H5   C17  C16  110.48  3.000
 59S  H4   C17  C16  112.53  3.000
 59S  H29  C18  H28  107.70  3.000
 59S  H29  C18  H27  107.69  3.000
 59S  H28  C18  H27  107.70  3.000
 59S  H29  C18  C16  110.93  3.000
 59S  H28  C18  C16  111.64  3.000
 59S  H27  C18  C16  111.00  3.000
 59S  H22  C07  H21  106.71  3.000
 59S  H22  C07  C08  108.97  3.000
 59S  H21  C07  C08  110.19  3.000
 59S  H22  C07  C06  111.03  3.000
 59S  H21  C07  C06  110.64  3.000
 59S  C08  C07  C06  109.26  3.000
 59S  H15  C03  N12  106.62  3.000
 59S  H15  C03  C02  104.57  3.000
 59S  N12  C03  C02  109.19  3.000
 59S  H15  C03  C04  110.16  3.000
 59S  N12  C03  C04  112.69  3.000
 59S  C02  C03  C04  113.10  3.000
 59S  H20  C06  H19  105.73  3.000
 59S  H20  C06  C05  109.09  3.000
 59S  H19  C06  C05  110.77  3.000
 59S  H20  C06  C07  109.28  3.000
 59S  H19  C06  C07  110.97  3.000
 59S  C05  C06  C07  110.84  3.000
 59S  O11  C10  N09  121.40  3.000
 59S  N09  C10  C05  117.97  3.000
 59S  O11  C10  C05  120.62  3.000
 59S  H17  C04  H16  106.46  3.000
 59S  H17  C04  C05  110.32  3.000
 59S  H16  C04  C05  108.79  3.000
 59S  H17  C04  C03  108.42  3.000
 59S  H16  C04  C03  108.87  3.000
 59S  C05  C04  C03  113.71  3.000
 59S  H14  C02  O01  121.61  3.000
 59S  H14  C02  C03  113.64  3.000
 59S  O01  C02  C03  124.75  3.000
 59S  H18  C05  C04  107.95  3.000
 59S  H18  C05  C10  105.15  3.000
 59S  C04  C05  C10  107.82  3.000
 59S  H18  C05  C06  108.66  3.000
 59S  C10  C05  C06  112.73  3.000
 59S  C04  C05  C06  114.06  3.000
 59S  H24  C08  H23  107.00  3.000
 59S  H24  C08  N09  109.70  3.000
 59S  H23  C08  N09  108.25  3.000
 59S  H24  C08  C07  109.71  3.000
 59S  H23  C08  C07  110.93  3.000
 59S  N09  C08  C07  111.14  3.000
 59S  H1   N12  C03  117.23  3.000
 59S  H1   N12  C13  118.44  3.000
 59S  C03  N12  C13  123.84  3.000
 59S  H42  N09  C08  116.44  3.000
 59S  H42  N09  C10  115.22  3.000
 59S  C08  N09  C10  128.13  3.000
 59S  H38  C34  H39  108.88  3.000
 59S  H39  C34  H37  108.81  3.000
 59S  H38  C34  H37  108.79  3.000
 59S  H39  C34  O33  111.88  3.000
 59S  H38  C34  O33  111.92  3.000
 59S  H37  C34  O33  106.44  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
 59S  CONST_01  C32  C35  C36  C29     0.00   0.0  0
 59S  CONST_02  C32  C31  C30  C29     0.00   0.0  0
 59S  CONST_03  C35  C36  C29  C30     0.00   0.0  0
 59S  CONST_04  C35  C32  C31  C30     0.00   0.0  0
 59S  CONST_05  C36  C29  C30  C31     0.00   0.0  0
 59S  CONST_06  C36  C35  C32  C31     0.00   0.0  0
 59S  CONST_07  C08  N09  C10  C05     0.00   0.0  0
 59S  CONST_08  C35  C36  C29  C28   180.00   0.0  0
 59S  CONST_09  C31  C30  C29  C28   180.00   0.0  0
 59S  CONST_10  O33  C32  C31  C30   180.00   0.0  0
 59S  CONST_11  O33  C32  C35  C36   180.00   0.0  0
 59S  CONST_12  O11  C10  N09  C08   180.00   0.0  0
 59S  CONST_13  H40  C35  C36  C29   180.00   0.0  0
 59S  CONST_14  H36  C31  C30  C29   180.00   0.0  0
 59S  CONST_15  H41  C36  C29  C30   180.00   0.0  0
 59S  CONST_16  H40  C35  C32  C31   180.00   0.0  0
 59S  CONST_17  H41  C36  C35  C32   180.00   0.0  0
 59S  CONST_18  H35  C30  C31  C32   180.00   0.0  0
 59S  CONST_19  H36  C31  C32  C35   180.00   0.0  0
 59S  CONST_20  H35  C30  C29  C36   180.00   0.0  0
 59S  CONST_21  H42  N09  C10  C05   180.00   0.0  0
 59S  CONST_22  H42  N09  C10  O11     0.00   0.0  0
 59S  CONST_23  C21  N25  C26  C27   180.00   0.0  0
 59S  CONST_24  C21  N25  C26  O37     0.00   0.0  0
 59S  CONST_25  C14  N19  C20  C21   180.00   0.0  0
 59S  CONST_26  C14  N19  C20  O38     0.00   0.0  0
 59S  CONST_27  C03  N12  C13  C14   180.00   0.0  0
 59S  CONST_28  C03  N12  C13  O39     0.00   0.0  0
 59S  CONST_29  H44  N25  C26  C27     0.00   0.0  0
 59S  CONST_30  H44  N25  C26  O37   180.00   0.0  0
 59S  CONST_31  H43  N19  C20  C21     0.00   0.0  0
 59S  CONST_32  H43  N19  C20  O38   180.00   0.0  0
 59S  CONST_33  H1   N12  C13  C14     0.00   0.0  0
 59S  CONST_34  H1   N12  C13  O39   180.00   0.0  0
 59S  Var_01    C10  N09  C08  C07   -19.78  30.0  1
 59S  Var_02    N09  C08  C07  C06    47.62  30.0  1
 59S  Var_03    C08  C07  C06  C05   -62.62  30.0  1
 59S  Var_04    H42  N09  C08  C07   165.72  30.0  1
 59S  Var_05    H23  C08  C07  C06   168.11  30.0  1
 59S  Var_06    H24  C08  C07  C06   -73.88  30.0  1
 59S  Var_07    H23  C08  N09  C10  -141.84  30.0  1
 59S  Var_08    H24  C08  N09  C10   101.72  30.0  1
 59S  Var_09    H21  C07  C06  C05    58.87  30.0  1
 59S  Var_10    H22  C07  C06  C05   177.17  30.0  1
 59S  Var_11    H19  C06  C07  C08   173.85  30.0  1
 59S  Var_12    H20  C06  C07  C08    57.64  30.0  1
 59S  Var_13    H21  C07  C08  N09   -74.14  30.0  1
 59S  Var_14    H22  C07  C08  N09   169.09  30.0  1
 59S  Var_15    C36  C29  C28  C27  -175.21  30.0  2
 59S  Var_16    C30  C29  C28  C27     4.53  30.0  2
 59S  Var_17    C34  O33  C32  C31   179.94  30.0  2
 59S  Var_18    C35  C32  O33  C34     0.02  30.0  2
 59S  Var_19    H12  C28  C29  C30  -176.22  30.0  2
 59S  Var_20    H12  C28  C29  C36     4.04  30.0  2
 59S  Var_21    C29  C28  C27  C26   178.95   0.0  2
 59S  Var_22    H33  C27  C28  C29     0.23   0.0  2
 59S  Var_23    H37  C34  O33  C32  -179.82  30.0  3
 59S  Var_24    H38  C34  O33  C32   -61.08  30.0  3
 59S  Var_25    H39  C34  O33  C32    61.43  30.0  3
 59S  Var_26    N25  C26  C27  C28  -176.28  30.0  1
 59S  Var_27    O37  C26  C27  C28     3.95  30.0  1
 59S  Var_28    C18  C16  C15  C14  -178.56  30.0  3
 59S  Var_29    C17  C16  C15  C14   -55.23  30.0  3
 59S  Var_30    H12  C28  C27  C26    -0.29   0.0  2
 59S  Var_31    H33  C27  C26  O37  -177.28  30.0  2
 59S  Var_32    H33  C27  C26  N25     2.49  30.0  2
 59S  Var_33    H9   C24  C22  C21   178.87  30.0  3
 59S  Var_34    H10  C24  C22  C21   -61.39  30.0  3
 59S  Var_35    H11  C24  C22  C21    59.81  30.0  3
 59S  Var_36    H30  C23  C22  C21    59.86  30.0  3
 59S  Var_37    H31  C23  C22  C21   179.91  30.0  3
 59S  Var_38    H32  C23  C22  C21   -61.02  30.0  3
 59S  Var_39    H30  C23  C22  C24  -177.58  30.0  3
 59S  Var_40    H31  C23  C22  C24   -57.53  30.0  3
 59S  Var_41    H32  C23  C22  C24    61.54  30.0  3
 59S  Var_42    H9   C24  C22  C23    56.03  30.0  3
 59S  Var_43    H10  C24  C22  C23   175.77  30.0  3
 59S  Var_44    H11  C24  C22  C23   -63.03  30.0  3
 59S  Var_45    H26  C16  C15  C14    64.40  30.0  3
 59S  Var_46    H27  C18  C16  C15  -176.34  30.0  3
 59S  Var_47    H28  C18  C16  C15   -56.16  30.0  3
 59S  Var_48    H29  C18  C16  C15    63.97  30.0  3
 59S  Var_49    H4   C17  C16  C15    65.07  30.0  3
 59S  Var_50    H5   C17  C16  C15  -175.29  30.0  3
 59S  Var_51    H6   C17  C16  C15   -55.94  30.0  3
 59S  Var_52    H27  C18  C16  C17    59.07  30.0  3
 59S  Var_53    H28  C18  C16  C17   179.26  30.0  3
 59S  Var_54    H29  C18  C16  C17   -60.61  30.0  3
 59S  Var_55    H2   C15  C16  C17    65.87  30.0  3
 59S  Var_56    H3   C15  C16  C17  -178.25  30.0  3
 59S  Var_57    H2   C15  C16  C18   -57.45  30.0  3
 59S  Var_58    H3   C15  C16  C18    58.43  30.0  3
 59S  Var_59    H4   C17  C16  C18  -172.35  30.0  3
 59S  Var_60    H5   C17  C16  C18   -52.70  30.0  3
 59S  Var_61    H6   C17  C16  C18    66.65  30.0  3
 59S  Var_62    H12  C28  C27  H33  -179.01   0.0  2

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
 59S  chir_01  C21  C20  C22  N25  positiv
 59S  chir_02  C14  N19  C13  C15  positiv
 59S  chir_03  C03  N12  C04  C02  negativ
 59S  chir_04  C05  C04  C06  C10  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
 59S  plan-1  C28  0.020
 59S  plan-1  C29  0.020
 59S  plan-1  C30  0.020
 59S  plan-1  C31  0.020
 59S  plan-1  C32  0.020
 59S  plan-1  C35  0.020
 59S  plan-1  C36  0.020
 59S  plan-1  O33  0.020
 59S  plan-1  H35  0.020
 59S  plan-1  H36  0.020
 59S  plan-1  H40  0.020
 59S  plan-1  H41  0.020
 59S  plan-2  C03  0.020
 59S  plan-2  C02  0.020
 59S  plan-2  H14  0.020
 59S  plan-2  O01  0.020
 59S  plan-3  C26  0.020
 59S  plan-3  C27  0.020
 59S  plan-3  C28  0.020
 59S  plan-3  C29  0.020
 59S  plan-3  H33  0.020
 59S  plan-3  H12  0.020
 59S  plan-4  C26  0.020
 59S  plan-4  C27  0.020
 59S  plan-4  O37  0.020
 59S  plan-4  N25  0.020
 59S  plan-4  C21  0.020
 59S  plan-4  H44  0.020
 59S  plan-5  C21  0.020
 59S  plan-5  C20  0.020
 59S  plan-5  O38  0.020
 59S  plan-5  N19  0.020
 59S  plan-5  C14  0.020
 59S  plan-5  H43  0.020
 59S  plan-6  C14  0.020
 59S  plan-6  C13  0.020
 59S  plan-6  O39  0.020
 59S  plan-6  C03  0.020
 59S  plan-6  N12  0.020
 59S  plan-6  H1   0.020
 59S  plan-7  C10  0.020
 59S  plan-7  C05  0.020
 59S  plan-7  C08  0.020
 59S  plan-7  N09  0.020
 59S  plan-7  H42  0.020
 59S  plan-7  O11  0.020

