# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 01:58:35 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: [(3~{R})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl-[2-[1-(phenylmethyl)indol-4-yl]oxyethyl]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N1CCC[C@H](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1
#
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
 S78  S78  "2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium"
  ligand  72  34  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S78
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
 S78  C10  C  CH2   0  -0.507  23.2492  41.2354  43.1294
 S78  C13  C  CH2   0  -0.355  20.4227  40.8565  40.9154
 S78  C15  C  CH2   0  -0.358  19.9572  41.7933  38.5912
 S78  C20  C  CR15  0  -0.411  15.4518  40.1502  40.1610
 S78  C21  C  CR15  0  -0.027  14.2172  39.8705  40.6683
 S78  C24  C  CR6   0   0.097  12.2543  41.6494  42.9891
 S78  C26  C  CR16  0  -0.238  13.1722  41.6661  45.2201
 S78  C28  C  CR16  0  -0.239  11.2709  43.0366  44.7046
 S78  C01  C  CH3   0  -0.674  21.7905  36.1110  40.2518
 S78  C02  C  CT    0   0.190  23.2767  36.4170  40.3891
 S78  C03  C  CH3   0  -0.656  23.8868  35.5368  41.4725
 S78  C04  C  CH3   0  -0.668  24.0266  36.2193  39.0786
 S78  C06  C  C     0   0.793  23.0572  38.8527  40.2981
 S78  C09  C  CH2   0  -0.255  23.5915  39.9019  42.4722
 S78  C11  C  CH2   0  -0.432  21.8536  41.7270  42.7491
 S78  C12  C  CH1   0  -0.263  21.6314  41.7356  41.2119
 S78  C16  C  CH2   0  -0.212  18.8506  42.6938  39.0865
 S78  C18  C  CR6   0   0.315  16.5925  42.4610  39.7943
 S78  C19  C  CR56  0  -0.051  15.5769  41.5722  40.1768
 S78  C25  C  CR16  0  -0.281  13.1936  41.2006  43.9134
 S78  C27  C  CR16  0  -0.265  12.2100  42.5854  45.6209
 S78  C29  C  CR16  0  -0.305  11.2972  42.5724  43.3956
 S78  C30  C  CR56  0   0.386  14.3813  42.0907  40.7082
 S78  C31  C  CR16  0  -0.316  14.1668  43.4617  40.8788
 S78  C32  C  CR16  0  -0.269  15.1909  44.3019  40.5001
 S78  C33  C  CR16  0  -0.409  16.3987  43.8191  39.9633
 S78  C34  C  CH2   0  -0.363  22.9033  41.2524  40.5204
 S78  N08  N  NT    0  -0.481  23.2849  39.9569  41.0400
 S78  N14  N  NT2   1  -0.682  20.1654  40.6070  39.4664
 S78  N22  N  NR5   0  -0.524  13.5661  41.0315  40.9937
 S78  O05  O  O2    0  -0.488  23.4880  37.7618  40.9078
 S78  O07  O  O     0  -0.542  22.5275  38.8758  39.1918
 S78  O17  O  O2    0  -0.477  17.7034  41.8946  39.2703
 S78  H1   H  HCH2  0   0.244  23.9997  41.9882  42.8796
 S78  H2   H  HCH2  0   0.263  23.3097  41.1010  44.2103
 S78  H3   H  HCH2  0   0.316  19.5217  41.2917  41.3448
 S78  H4   H  HCH2  0   0.305  20.5390  39.8680  41.3602
 S78  H5   H  HCH2  0   0.314  19.7347  41.4041  37.5991
 S78  H6   H  HCH2  0   0.307  20.8867  42.3548  38.5322
 S78  H7   H  HCR5  0   0.245  16.1763  39.4286  39.8206
 S78  H8   H  HCR5  0   0.285  13.7349  38.9183  40.8265
 S78  H9   H  HCR6  0   0.254  13.9096  41.3105  45.9283
 S78  H10  H  HCR6  0   0.255  10.5208  43.7572  45.0043
 S78  H11  H  HCH3  0   0.236  21.2601  36.3226  41.1817
 S78  H12  H  HCH3  0   0.245  21.3204  36.6692  39.4455
 S78  H13  H  HCH3  0   0.239  21.6679  35.0491  40.0364
 S78  H14  H  HCH3  0   0.237  23.3760  35.6695  42.4272
 S78  H15  H  HCH3  0   0.232  23.7971  34.4893  41.1864
 S78  H16  H  HCH3  0   0.238  24.9461  35.7564  41.6129
 S78  H17  H  HCH3  0   0.236  25.0754  36.5006  39.1833
 S78  H18  H  HCH3  0   0.235  23.9945  35.1635  38.8069
 S78  H19  H  HCH3  0   0.246  23.5909  36.7863  38.2596
 S78  H20  H  HCH2  0   0.242  22.9975  39.1151  42.9405
 S78  H21  H  HCH2  0   0.249  24.6441  39.6600  42.6353
 S78  H22  H  HCH2  0   0.259  21.6940  42.7257  43.1550
 S78  H23  H  HCH2  0   0.243  21.1115  41.0839  43.2309
 S78  H24  H  HCH1  0   0.277  21.4318  42.7571  40.8783
 S78  H25  H  HCH2  0   0.252  19.1302  43.1960  40.0189
 S78  H26  H  HCH2  0   0.273  18.6940  43.4699  38.3305
 S78  H27  H  HCH2  0   0.276  11.6236  41.7733  40.9451
 S78  H28  H  HCH2  0   0.286  11.8017  40.1359  41.5378
 S78  H29  H  HCR6  0   0.253  13.9525  40.4867  43.6148
 S78  H30  H  HCR6  0   0.255  12.1959  42.9497  46.6400
 S78  H31  H  HCR6  0   0.253  10.5676  42.9381  42.6820
 S78  H32  H  HCR6  0   0.261  13.2465  43.8504  41.2936
 S78  H33  H  HCR6  0   0.252  15.0721  45.3711  40.6170
 S78  H34  H  HCR6  0   0.273  17.1600  44.5341  39.6816
 S78  H35  H  HCH2  0   0.278  22.8115  41.2027  39.4378
 S78  H36  H  HCH2  0   0.284  23.7054  41.9684  40.7051
 S78  H37  H  HNT2  0   0.468  19.3399  40.0089  39.3958
 S78  H38  H  HNT2  0   0.477  20.9421  40.0332  39.0968
 S78  C23  C  CH2   0  -0.377  12.2474  41.1314  41.5714

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
 S78  C16  C15  single    1.510  0.020  1.510
 S78  C16  O17  single    1.410  0.020  1.410
 S78  C15  N14  single    1.489  0.020  1.489
 S78  C33  C32  aromatic  1.407  0.020  1.407
 S78  C33  C18  aromatic  1.382  0.020  1.382
 S78  O17  C18  single    1.353  0.020  1.353
 S78  C32  C31  aromatic  1.378  0.020  1.378
 S78  C04  C02  single    1.523  0.020  1.523
 S78  C18  C19  aromatic  1.403  0.020  1.403
 S78  N14  C13  single    1.493  0.020  1.493
 S78  C31  C30  aromatic  1.398  0.020  1.398
 S78  C19  C30  aromatic  1.407  0.020  1.407
 S78  C19  C20  aromatic  1.428  0.020  1.428
 S78  C01  C02  single    1.523  0.020  1.523
 S78  C02  C03  single    1.523  0.020  1.523
 S78  C02  O05  single    1.457  0.020  1.457
 S78  C30  N22  aromatic  1.367  0.020  1.367
 S78  O07  C06  double    1.227  0.020  1.227
 S78  C20  C21  aromatic  1.364  0.020  1.364
 S78  C13  C12  single    1.524  0.020  1.524
 S78  C34  C12  single    1.526  0.020  1.526
 S78  C34  N08  single    1.447  0.020  1.447
 S78  C12  C11  single    1.553  0.020  1.553
 S78  C06  O05  single    1.322  0.020  1.322
 S78  C06  N08  single    1.350  0.020  1.350
 S78  N22  C21  aromatic  1.370  0.020  1.370
 S78  N22  C23  single    1.443  0.020  1.443
 S78  N08  C09  single    1.466  0.020  1.466
 S78  C23  C24  single    1.509  0.020  1.509
 S78  C11  C10  single    1.528  0.020  1.528
 S78  C09  C10  single    1.525  0.020  1.525
 S78  C24  C29  aromatic  1.390  0.020  1.390
 S78  C24  C25  aromatic  1.392  0.020  1.392
 S78  C29  C28  aromatic  1.389  0.020  1.389
 S78  C25  C26  aromatic  1.387  0.020  1.387
 S78  C28  C27  aromatic  1.388  0.020  1.388
 S78  C26  C27  aromatic  1.390  0.020  1.390
 S78  C10  H1   single    0.970  0.020  1.090
 S78  C10  H2   single    0.970  0.020  1.090
 S78  C13  H3   single    0.970  0.020  1.090
 S78  C13  H4   single    0.970  0.020  1.090
 S78  C15  H5   single    0.970  0.020  1.090
 S78  C15  H6   single    0.970  0.020  1.090
 S78  C20  H7   single    0.930  0.020  1.080
 S78  C21  H8   single    0.930  0.020  1.080
 S78  C26  H9   single    0.930  0.020  1.080
 S78  C28  H10  single    0.930  0.020  1.080
 S78  C01  H11  single    0.970  0.020  1.090
 S78  C01  H12  single    0.970  0.020  1.090
 S78  C01  H13  single    0.970  0.020  1.090
 S78  C03  H14  single    0.970  0.020  1.090
 S78  C03  H15  single    0.970  0.020  1.090
 S78  C03  H16  single    0.970  0.020  1.090
 S78  C04  H17  single    0.970  0.020  1.090
 S78  C04  H18  single    0.970  0.020  1.090
 S78  C04  H19  single    0.970  0.020  1.090
 S78  C09  H20  single    0.970  0.020  1.090
 S78  C09  H21  single    0.970  0.020  1.090
 S78  C11  H22  single    0.970  0.020  1.090
 S78  C11  H23  single    0.970  0.020  1.090
 S78  C12  H24  single    0.970  0.020  1.090
 S78  C16  H25  single    0.970  0.020  1.090
 S78  C16  H26  single    0.970  0.020  1.090
 S78  C23  H27  single    0.970  0.020  1.090
 S78  C23  H28  single    0.970  0.020  1.090
 S78  C25  H29  single    0.930  0.020  1.080
 S78  C27  H30  single    0.930  0.020  1.080
 S78  C29  H31  single    0.930  0.020  1.080
 S78  C31  H32  single    0.930  0.020  1.080
 S78  C32  H33  single    0.930  0.020  1.080
 S78  C33  H34  single    0.930  0.020  1.080
 S78  C34  H35  single    0.970  0.020  1.090
 S78  C34  H36  single    0.970  0.020  1.090
 S78  N14  H37  single    0.890  0.020  1.040
 S78  N14  H38  single    0.890  0.020  1.040

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
 S78  H2   C10  H1   105.87  3.000
 S78  H2   C10  C11  109.69  3.000
 S78  H1   C10  C11  110.43  3.000
 S78  H2   C10  C09  107.86  3.000
 S78  H1   C10  C09  110.49  3.000
 S78  C11  C10  C09  112.27  3.000
 S78  H4   C13  H3   106.84  3.000
 S78  H4   C13  N14  105.25  3.000
 S78  H3   C13  N14  107.87  3.000
 S78  H4   C13  C12  111.05  3.000
 S78  H3   C13  C12  110.43  3.000
 S78  N14  C13  C12  114.97  3.000
 S78  H6   C15  H5   108.05  3.000
 S78  H6   C15  N14  108.89  3.000
 S78  H5   C15  N14  106.23  3.000
 S78  H6   C15  C16  109.65  3.000
 S78  H5   C15  C16  111.24  3.000
 S78  N14  C15  C16  112.63  3.000
 S78  H7   C20  C19  127.70  3.000
 S78  H7   C20  C21  126.07  3.000
 S78  C19  C20  C21  106.23  3.000
 S78  H8   C21  N22  120.03  3.000
 S78  H8   C21  C20  129.80  3.000
 S78  N22  C21  C20  110.17  3.000
 S78  C29  C24  C25  118.97  3.000
 S78  C25  C24  C23  121.07  3.000
 S78  C29  C24  C23  119.95  3.000
 S78  H9   C26  C27  120.01  3.000
 S78  H9   C26  C25  119.70  3.000
 S78  C27  C26  C25  120.28  3.000
 S78  H10  C28  C29  119.77  3.000
 S78  H10  C28  C27  120.18  3.000
 S78  C29  C28  C27  120.05  3.000
 S78  H13  C01  H12  107.74  3.000
 S78  H13  C01  H11  107.61  3.000
 S78  H12  C01  H11  108.80  3.000
 S78  H13  C01  C02  108.85  3.000
 S78  H12  C01  C02  112.67  3.000
 S78  H11  C01  C02  111.01  3.000
 S78  O05  C02  C04  110.78  3.000
 S78  O05  C02  C03  102.82  3.000
 S78  C04  C02  C03  109.86  3.000
 S78  O05  C02  C01  111.04  3.000
 S78  C03  C02  C01  109.80  3.000
 S78  C04  C02  C01  112.13  3.000
 S78  H16  C03  H15  107.89  3.000
 S78  H16  C03  H14  108.52  3.000
 S78  H15  C03  H14  107.95  3.000
 S78  H16  C03  C02  111.36  3.000
 S78  H15  C03  C02  109.62  3.000
 S78  H14  C03  C02  111.38  3.000
 S78  H19  C04  H18  107.78  3.000
 S78  H19  C04  H17  108.85  3.000
 S78  H18  C04  H17  107.57  3.000
 S78  H19  C04  C02  112.53  3.000
 S78  H18  C04  C02  109.00  3.000
 S78  H17  C04  C02  110.94  3.000
 S78  O07  C06  O05  124.90  3.000
 S78  O05  C06  N08  111.51  3.000
 S78  O07  C06  N08  123.59  3.000
 S78  H21  C09  H20  107.50  3.000
 S78  H21  C09  N08  110.84  3.000
 S78  H20  C09  N08  109.42  3.000
 S78  H21  C09  C10  110.21  3.000
 S78  H20  C09  C10  108.86  3.000
 S78  N08  C09  C10  109.95  3.000
 S78  H23  C11  H22  105.98  3.000
 S78  H23  C11  C12  110.01  3.000
 S78  H22  C11  C12  110.03  3.000
 S78  H23  C11  C10  108.72  3.000
 S78  H22  C11  C10  109.63  3.000
 S78  C12  C11  C10  112.26  3.000
 S78  H24  C12  C34  108.05  3.000
 S78  H24  C12  C11  109.48  3.000
 S78  C34  C12  C11  109.11  3.000
 S78  H24  C12  C13  109.57  3.000
 S78  C11  C12  C13  107.63  3.000
 S78  C34  C12  C13  112.97  3.000
 S78  H26  C16  H25  107.41  3.000
 S78  H26  C16  O17  112.05  3.000
 S78  H25  C16  O17  110.89  3.000
 S78  H26  C16  C15  107.52  3.000
 S78  H25  C16  C15  111.44  3.000
 S78  O17  C16  C15  107.51  3.000
 S78  O17  C18  C33  125.02  3.000
 S78  O17  C18  C19  115.79  3.000
 S78  C33  C18  C19  119.19  3.000
 S78  C30  C19  C18  118.99  3.000
 S78  C30  C19  C20  107.26  3.000
 S78  C18  C19  C20  133.75  3.000
 S78  H29  C25  C26  119.43  3.000
 S78  H29  C25  C24  120.12  3.000
 S78  C26  C25  C24  120.45  3.000
 S78  H30  C27  C28  120.23  3.000
 S78  H30  C27  C26  120.21  3.000
 S78  C28  C27  C26  119.56  3.000
 S78  H31  C29  C28  119.66  3.000
 S78  H31  C29  C24  119.65  3.000
 S78  C28  C29  C24  120.69  3.000
 S78  N22  C30  C31  130.01  3.000
 S78  N22  C30  C19  107.46  3.000
 S78  C31  C30  C19  122.52  3.000
 S78  H32  C31  C32  121.24  3.000
 S78  H32  C31  C30  121.98  3.000
 S78  C32  C31  C30  116.77  3.000
 S78  H33  C32  C33  118.32  3.000
 S78  H33  C32  C31  119.43  3.000
 S78  C33  C32  C31  122.25  3.000
 S78  H34  C33  C32  118.46  3.000
 S78  H34  C33  C18  121.27  3.000
 S78  C32  C33  C18  120.27  3.000
 S78  H36  C34  H35  105.10  3.000
 S78  H36  C34  N08  109.45  3.000
 S78  H35  C34  N08  109.80  3.000
 S78  H36  C34  C12  109.16  3.000
 S78  H35  C34  C12  113.27  3.000
 S78  N08  C34  C12  109.91  3.000
 S78  C34  N08  C09  116.08  3.000
 S78  C09  N08  C06  122.81  3.000
 S78  C34  N08  C06  119.38  3.000
 S78  H38  N14  H37  104.90  3.000
 S78  H38  N14  C15  109.70  3.000
 S78  H37  N14  C15  108.23  3.000
 S78  H38  N14  C13  108.07  3.000
 S78  H37  N14  C13  107.71  3.000
 S78  C15  N14  C13  117.49  3.000
 S78  C30  N22  C23  125.10  3.000
 S78  C23  N22  C21  126.01  3.000
 S78  C30  N22  C21  108.88  3.000
 S78  C06  O05  C02  123.39  3.000
 S78  C18  O17  C16  118.78  3.000
 S78  H28  C23  H27  106.57  3.000
 S78  H28  C23  N22  107.32  3.000
 S78  H27  C23  N22  109.45  3.000
 S78  H28  C23  C24  110.11  3.000
 S78  H27  C23  C24  109.84  3.000
 S78  N22  C23  C24  113.30  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
 S78  CONST_01  C33  C18  C19  C20   180.00   0.0  0
 S78  CONST_02  C31  C30  C19  C20   180.00   0.0  0
 S78  CONST_03  N22  C30  C19  C20     0.00   0.0  0
 S78  CONST_04  C30  N22  C21  C20     0.00   0.0  0
 S78  CONST_05  C18  C19  C20  C21   180.00   0.0  0
 S78  CONST_06  C30  C19  C20  C21     0.00   0.0  0
 S78  CONST_07  C31  C30  N22  C21   180.00   0.0  0
 S78  CONST_08  C19  C30  N22  C21     0.00   0.0  0
 S78  CONST_09  C27  C28  C29  C24     0.00   0.0  0
 S78  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 S78  CONST_11  C29  C24  C25  C26     0.00   0.0  0
 S78  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 S78  CONST_13  C25  C24  C29  C28     0.00   0.0  0
 S78  CONST_14  C25  C26  C27  C28     0.00   0.0  0
 S78  CONST_15  C31  C32  C33  C18     0.00   0.0  0
 S78  CONST_16  C31  C30  C19  C18     0.00   0.0  0
 S78  CONST_17  N22  C30  C19  C18   180.00   0.0  0
 S78  CONST_18  C32  C33  C18  C19     0.00   0.0  0
 S78  CONST_19  C32  C31  C30  C19     0.00   0.0  0
 S78  CONST_20  N22  C21  C20  C19     0.00   0.0  0
 S78  CONST_21  C33  C32  C31  C30     0.00   0.0  0
 S78  CONST_22  C33  C18  C19  C30     0.00   0.0  0
 S78  CONST_23  N22  C30  C31  C32   180.00   0.0  0
 S78  CONST_24  O17  C18  C19  C20     0.00   0.0  0
 S78  CONST_25  C23  N22  C21  C20   180.00   0.0  0
 S78  CONST_26  C23  C24  C25  C26   180.00   0.0  0
 S78  CONST_27  C23  C24  C29  C28   180.00   0.0  0
 S78  CONST_28  C23  N22  C30  C19   180.00   0.0  0
 S78  CONST_29  C31  C30  N22  C23     0.00   0.0  0
 S78  CONST_30  O17  C18  C19  C30   180.00   0.0  0
 S78  CONST_31  O17  C18  C33  C32   180.00   0.0  0
 S78  CONST_32  H10  C28  C29  C24   180.00   0.0  0
 S78  CONST_33  H9   C26  C25  C24   180.00   0.0  0
 S78  CONST_34  H10  C28  C27  C26   180.00   0.0  0
 S78  CONST_35  H9   C26  C27  C28   180.00   0.0  0
 S78  CONST_36  H33  C32  C33  C18   180.00   0.0  0
 S78  CONST_37  H7   C20  C19  C18     0.00   0.0  0
 S78  CONST_38  H34  C33  C18  C19   180.00   0.0  0
 S78  CONST_39  H32  C31  C30  C19   180.00   0.0  0
 S78  CONST_40  H8   C21  C20  C19   180.00   0.0  0
 S78  CONST_41  H31  C29  C24  C25   180.00   0.0  0
 S78  CONST_42  H30  C27  C26  C25   180.00   0.0  0
 S78  CONST_43  H31  C29  C28  C27   180.00   0.0  0
 S78  CONST_44  H29  C25  C26  C27   180.00   0.0  0
 S78  CONST_45  H29  C25  C24  C29   180.00   0.0  0
 S78  CONST_46  H30  C27  C28  C29   180.00   0.0  0
 S78  CONST_47  H33  C32  C31  C30   180.00   0.0  0
 S78  CONST_48  H7   C20  C19  C30   180.00   0.0  0
 S78  CONST_49  H8   C21  N22  C30   180.00   0.0  0
 S78  CONST_50  H34  C33  C32  C31   180.00   0.0  0
 S78  CONST_51  H32  C31  C32  C33   180.00   0.0  0
 S78  CONST_52  H32  C31  C30  N22     0.00   0.0  0
 S78  CONST_53  H7   C20  C21  N22   180.00   0.0  0
 S78  Var_01    C34  N08  C09  C10     7.49  30.0  1
 S78  Var_02    C12  C34  N08  C09   -61.25  30.0  1
 S78  Var_03    C12  C11  C10  C09   -51.52  30.0  1
 S78  Var_04    N08  C09  C10  C11    48.56  30.0  1
 S78  Var_05    C06  N08  C09  C10  -157.37  30.0  1
 S78  Var_06    C24  C23  N22  C21   112.06  30.0  2
 S78  Var_07    C30  N22  C23  C24   -66.48  30.0  2
 S78  Var_08    C12  C34  N08  C06   104.16  30.0  1
 S78  Var_09    N22  C23  C24  C25   -42.80  30.0  2
 S78  Var_10    N22  C23  C24  C29   138.34  30.0  2
 S78  Var_11    H35  C34  N08  C09   173.51  30.0  1
 S78  Var_12    H36  C34  N08  C09    58.63  30.0  1
 S78  Var_13    H22  C11  C10  C09  -174.13  30.0  1
 S78  Var_14    H23  C11  C10  C09    70.43  30.0  1
 S78  Var_15    H20  C09  C10  C11   -71.29  30.0  1
 S78  Var_16    H21  C09  C10  C11   171.04  30.0  1
 S78  Var_17    H1   C10  C11  C12    72.27  30.0  1
 S78  Var_18    H2   C10  C11  C12  -171.42  30.0  1
 S78  Var_19    H20  C09  N08  C34   127.00  30.0  1
 S78  Var_20    H21  C09  N08  C34  -114.62  30.0  1
 S78  Var_21    H1   C10  C09  N08   -75.19  30.0  1
 S78  Var_22    H2   C10  C09  N08   169.52  30.0  1
 S78  Var_23    O07  C06  N08  C09   163.83  30.0  2
 S78  Var_24    O05  C06  N08  C09   -16.84  30.0  2
 S78  Var_25    C33  C18  O17  C16    11.61  30.0  2
 S78  Var_26    C19  C18  O17  C16  -168.81  30.0  2
 S78  Var_27    O07  C06  N08  C34    -0.55  30.0  2
 S78  Var_28    O05  C06  N08  C34   178.77  30.0  2
 S78  Var_29    H27  C23  N22  C21  -124.97  30.0  2
 S78  Var_30    H28  C23  N22  C21    -9.70  30.0  2
 S78  Var_31    H35  C34  N08  C06   -21.08  30.0  1
 S78  Var_32    H36  C34  N08  C06  -135.97  30.0  1
 S78  Var_33    H20  C09  N08  C06   -37.86  30.0  1
 S78  Var_34    H21  C09  N08  C06    80.52  30.0  1
 S78  Var_35    H27  C23  C24  C25  -165.54  30.0  2
 S78  Var_36    H28  C23  C24  C25    77.39  30.0  2
 S78  Var_37    H27  C23  C24  C29    15.59  30.0  2
 S78  Var_38    H28  C23  C24  C29  -101.47  30.0  2
 S78  Var_39    H27  C23  N22  C30    56.48  30.0  2
 S78  Var_40    H28  C23  N22  C30   171.75  30.0  2
 S78  Var_41    C18  O17  C16  C15   175.84  30.0  3
 S78  Var_42    C12  C13  N14  C15   -57.74  30.0  3
 S78  Var_43    N08  C06  O05  C02   174.86  30.0  2
 S78  Var_44    H37  N14  C13  C12   179.82  30.0  2
 S78  Var_45    H38  N14  C13  C12    66.98  30.0  2
 S78  Var_46    H25  C16  O17  C18    53.79  30.0  2
 S78  Var_47    H26  C16  O17  C18   -66.23  30.0  2
 S78  Var_48    C16  C15  N14  C13   -55.03  30.0  2
 S78  Var_49    C06  O05  C02  C01   -59.86  30.0  3
 S78  Var_50    O07  C06  O05  C02    -5.83  30.0  2
 S78  Var_51    C06  O05  C02  C03  -177.23  30.0  3
 S78  Var_52    C06  O05  C02  C04    65.43  30.0  3
 S78  Var_53    O17  C16  C15  N14   -52.96  30.0  2
 S78  Var_54    H5   C15  N14  C13  -177.05  30.0  2
 S78  Var_55    H6   C15  N14  C13    66.82  30.0  2
 S78  Var_56    H3   C13  N14  C15    65.95  30.0  3
 S78  Var_57    H4   C13  N14  C15   179.75  30.0  3
 S78  Var_58    H17  C04  C02  C01   176.59  30.0  3
 S78  Var_59    H18  C04  C02  C01   -65.14  30.0  3
 S78  Var_60    H19  C04  C02  C01    54.37  30.0  3
 S78  Var_61    H14  C03  C02  C01   -57.01  30.0  3
 S78  Var_62    H15  C03  C02  C01    62.39  30.0  3
 S78  Var_63    H16  C03  C02  C01  -178.30  30.0  3
 S78  Var_64    H17  C04  C02  C03   -61.01  30.0  3
 S78  Var_65    H18  C04  C02  C03    57.26  30.0  3
 S78  Var_66    H19  C04  C02  C03   176.77  30.0  3
 S78  Var_67    H11  C01  C02  C03    61.38  30.0  3
 S78  Var_68    H12  C01  C02  C03  -176.32  30.0  3
 S78  Var_69    H13  C01  C02  C03   -56.88  30.0  3
 S78  Var_70    H11  C01  C02  C04  -176.19  30.0  3
 S78  Var_71    H12  C01  C02  C04   -53.88  30.0  3
 S78  Var_72    H13  C01  C02  C04    65.56  30.0  3
 S78  Var_73    H14  C03  C02  C04   179.22  30.0  3
 S78  Var_74    H15  C03  C02  C04   -61.38  30.0  3
 S78  Var_75    H16  C03  C02  C04    57.93  30.0  3
 S78  Var_76    H37  N14  C15  C16    67.14  30.0  3
 S78  Var_77    H38  N14  C15  C16  -178.93  30.0  3
 S78  Var_78    H25  C16  C15  N14    68.75  30.0  2
 S78  Var_79    H26  C16  C15  N14  -173.79  30.0  2
 S78  Var_80    H17  C04  C02  O05    51.92  30.0  3
 S78  Var_81    H18  C04  C02  O05   170.18  30.0  3
 S78  Var_82    H19  C04  C02  O05   -70.31  30.0  3
 S78  Var_83    H11  C01  C02  O05   -51.65  30.0  3
 S78  Var_84    H12  C01  C02  O05    70.65  30.0  3
 S78  Var_85    H13  C01  C02  O05  -169.91  30.0  3
 S78  Var_86    H14  C03  C02  O05    61.24  30.0  3
 S78  Var_87    H15  C03  C02  O05  -179.36  30.0  3
 S78  Var_88    H16  C03  C02  O05   -60.05  30.0  3
 S78  Var_89    H5   C15  C16  O17    66.17  30.0  3
 S78  Var_90    H6   C15  C16  O17  -174.38  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
 S78  chir_01  C12  C13  C34  C11  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
 S78  plan-1  C24  0.020
 S78  plan-1  C26  0.020
 S78  plan-1  C28  0.020
 S78  plan-1  C25  0.020
 S78  plan-1  C27  0.020
 S78  plan-1  C29  0.020
 S78  plan-1  H9   0.020
 S78  plan-1  H10  0.020
 S78  plan-1  H29  0.020
 S78  plan-1  H30  0.020
 S78  plan-1  H31  0.020
 S78  plan-1  C23  0.020
 S78  plan-2  C06  0.020
 S78  plan-2  N08  0.020
 S78  plan-2  O05  0.020
 S78  plan-2  O07  0.020
 S78  plan-3  C20  0.020
 S78  plan-3  C21  0.020
 S78  plan-3  C18  0.020
 S78  plan-3  C19  0.020
 S78  plan-3  C30  0.020
 S78  plan-3  C31  0.020
 S78  plan-3  C32  0.020
 S78  plan-3  C33  0.020
 S78  plan-3  N22  0.020
 S78  plan-3  O17  0.020
 S78  plan-3  H7   0.020
 S78  plan-3  H8   0.020
 S78  plan-3  H32  0.020
 S78  plan-3  H33  0.020
 S78  plan-3  H34  0.020
 S78  plan-3  C23  0.020

