# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Nov 11 04:50:40 2022
#   Inital geometry file: a 146 line input string
#   Ligand name: (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
#   Quantum optimisation: True
#   Basis set: def2-TZVP
#   Method: D3BJ
#   Random seed: 3628800
#   SMILES string: C[C@H]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4
#
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
 05S  05S  "(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide"  ligand  62  30  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method B3-LYP-D3BJ, basis set def2-TZVP with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_05S
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
 05S  C1   C  CH3   0  -0.383  40.9497   9.4416  23.3050
 05S  C2   C  CR5   0  -0.065  39.8594  10.3725  23.7263
 05S  C3   C  CR5   0   0.111  38.5294  10.0633  23.8337
 05S  N1   N  NR5   0   0.076  37.8472  11.2360  24.2324
 05S  C4   C  CR5   0   0.074  38.7317  12.2597  24.3668
 05S  C5   C  CR5   0  -0.159  39.9960  11.7674  24.0684
 05S  C6   C  C     0   0.213  41.1580  12.6116  24.1832
 05S  O1   O  O     0  -0.434  42.3145  12.2258  23.9943
 05S  C7   C  CH2   0  -0.198  40.8779  14.0657  24.5361
 05S  C8   C  CT    0   0.208  39.6577  14.3026  25.4490
 05S  C9   C  CH2   0  -0.238  38.4156  13.6426  24.8106
 05S  C10  C  CH3   0  -0.406  39.4115  15.8070  25.5852
 05S  C11  C  CH3   0  -0.422  39.9166  13.7050  26.8389
 05S  C12  C  CR6   0   0.172  36.4522  11.2877  24.4974
 05S  C13  C  CR16  0  -0.335  35.6153  12.1746  23.8178
 05S  C14  C  CR16  0  -0.129  34.2570  12.0915  24.0601
 05S  C15  C  CR6   0  -0.001  33.6895  11.1356  24.9157
 05S  C16  C  CR6   0   0.200  34.5592  10.2372  25.6102
 05S  C17  C  CR16  0  -0.417  35.9427  10.3879  25.4039
 05S  N2   N  NH1   0  -0.221  34.0968   9.2675  26.4386
 05S  C18  C  CH1   0   0.083  34.8455   8.1166  26.9345
 05S  C19  C  CH2   0  -0.119  34.7556   6.9144  25.9652
 05S  N3   N  NH1   0  -0.386  35.3488   7.0113  24.6402
 05S  C20  C  CH2   0  -0.081  36.7532   6.6454  24.4587
 05S  C21  C  CH2   0  -0.198  37.8236   7.7285  24.6554
 05S  C22  C  CH2   0  -0.320  37.8011   8.7905  23.5373
 05S  C23  C  CH3   0  -0.387  34.2859   7.7234  28.2989
 05S  C24  C  C     0   0.288  32.2185  11.0394  25.0752
 05S  O2   O  O     0  -0.500  31.6916  10.3962  25.9990
 05S  N4   N  NH2   0  -0.405  31.4392  11.6870  24.1793
 05S  H1   H  HCH3  0   0.122  41.5043   9.8395  22.4525
 05S  H2   H  HCH3  0   0.123  41.6745   9.2889  24.1085
 05S  H3   H  HCH3  0   0.127  40.5463   8.4677  23.0269
 05S  H4   H  HCH2  0   0.104  41.7793  14.4845  24.9871
 05S  H5   H  HCH2  0   0.118  40.7184  14.5920  23.5866
 05S  H6   H  HCH2  0   0.120  38.0961  14.2416  23.9503
 05S  H7   H  HCH2  0   0.137  37.5822  13.6439  25.5170
 05S  H8   H  HCH3  0   0.122  38.5384  15.9979  26.2139
 05S  H9   H  HCH3  0   0.124  40.2722  16.2994  26.0429
 05S  H10  H  HCH3  0   0.121  39.2352  16.2637  24.6087
 05S  H11  H  HCH3  0   0.121  39.0664  13.8945  27.4976
 05S  H12  H  HCH3  0   0.131  40.0744  12.6264  26.7928
 05S  H13  H  HCH3  0   0.123  40.8030  14.1581  27.2880
 05S  H14  H  HCR6  0   0.144  36.0155  12.8884  23.1126
 05S  H15  H  HCR6  0   0.132  33.6140  12.7975  23.5530
 05S  H16  H  HCR6  0   0.152  36.6306   9.7616  25.9403
 05S  H17  H  HNH1  0   0.238  33.0896   9.2478  26.5424
 05S  H18  H  HCH1  0   0.095  35.8881   8.3991  27.0662
 05S  H19  H  HCH2  0   0.099  33.6871   6.6945  25.8517
 05S  H20  H  HCH2  0   0.110  35.2034   6.0498  26.4614
 05S  H21  H  HNH1  0   0.209  35.0898   7.8603  24.1562
 05S  H23  H  HCH2  0   0.096  36.8705   6.2445  23.4448
 05S  H24  H  HCH2  0   0.112  36.9558   5.8174  25.1417
 05S  H25  H  HCH2  0   0.103  38.8058   7.2471  24.6584
 05S  H26  H  HCH2  0   0.112  37.7139   8.1916  25.6355
 05S  H27  H  HCH2  0   0.142  36.7685   9.0329  23.2826
 05S  H28  H  HCH2  0   0.128  38.2339   8.3433  22.6391
 05S  H29  H  HCH3  0   0.125  34.3552   8.5577  28.9979
 05S  H30  H  HCH3  0   0.123  33.2351   7.4333  28.2132
 05S  H31  H  HCH3  0   0.126  34.8396   6.8779  28.7089
 05S  H32  H  HNH2  0   0.264  30.4408  11.5817  24.2643
 05S  H33  H  HNH2  0   0.274  31.7962  12.0778  23.3256

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
 05S  C1   C2   single    1.494  0.020  1.494
 05S  C22  C3   single    1.496  0.020  1.496
 05S  C22  C21  single    1.542  0.020  1.542
 05S  C2   C3   single    1.370  0.020  1.370
 05S  C2   C5   aromatic  1.443  0.020  1.443
 05S  C3   N1   aromatic  1.414  0.020  1.414
 05S  C13  C14  aromatic  1.382  0.020  1.382
 05S  C13  C12  single    1.396  0.020  1.396
 05S  C14  C15  aromatic  1.403  0.020  1.403
 05S  C5   C6   single    1.441  0.020  1.441
 05S  C5   C4   aromatic  1.389  0.020  1.389
 05S  N4   C24  single    1.353  0.020  1.353
 05S  N1   C4   single    1.360  0.020  1.360
 05S  N1   C12  aromatic  1.421  0.020  1.421
 05S  C21  C20  single    1.535  0.020  1.535
 05S  O1   C6   double    1.234  0.020  1.234
 05S  C6   C7   single    1.522  0.020  1.522
 05S  C4   C9   single    1.486  0.020  1.486
 05S  C12  C17  aromatic  1.375  0.020  1.375
 05S  C20  N3   single    1.463  0.020  1.463
 05S  C7   C8   single    1.542  0.020  1.542
 05S  C15  C24  single    1.483  0.020  1.483
 05S  C15  C16  single    1.430  0.020  1.430
 05S  C9   C8   single    1.545  0.020  1.545
 05S  C24  O2   double    1.243  0.020  1.243
 05S  N3   C19  single    1.455  0.020  1.455
 05S  C17  C16  aromatic  1.407  0.020  1.407
 05S  C16  N2   single    1.357  0.020  1.357
 05S  C8   C10  single    1.530  0.020  1.530
 05S  C8   C11  single    1.535  0.020  1.535
 05S  C19  C18  single    1.547  0.020  1.547
 05S  N2   C18  single    1.460  0.020  1.460
 05S  C18  C23  single    1.526  0.020  1.526
 05S  C1   H1   single    0.970  0.020  1.090
 05S  C1   H2   single    0.970  0.020  1.090
 05S  C1   H3   single    0.970  0.020  1.090
 05S  C7   H4   single    0.970  0.020  1.090
 05S  C7   H5   single    0.970  0.020  1.090
 05S  C9   H6   single    0.970  0.020  1.090
 05S  C9   H7   single    0.970  0.020  1.090
 05S  C10  H8   single    0.970  0.020  1.090
 05S  C10  H9   single    0.970  0.020  1.090
 05S  C10  H10  single    0.970  0.020  1.090
 05S  C11  H11  single    0.970  0.020  1.090
 05S  C11  H12  single    0.970  0.020  1.090
 05S  C11  H13  single    0.970  0.020  1.090
 05S  C13  H14  single    0.930  0.020  1.080
 05S  C14  H15  single    0.930  0.020  1.080
 05S  C17  H16  single    0.930  0.020  1.080
 05S  N2   H17  single    0.860  0.020  1.020
 05S  C18  H18  single    0.970  0.020  1.090
 05S  C19  H19  single    0.970  0.020  1.090
 05S  C19  H20  single    0.970  0.020  1.090
 05S  N3   H21  single    0.890  0.020  1.040
 05S  C20  H23  single    0.970  0.020  1.090
 05S  C20  H24  single    0.970  0.020  1.090
 05S  C21  H25  single    0.970  0.020  1.090
 05S  C21  H26  single    0.970  0.020  1.090
 05S  C22  H27  single    0.970  0.020  1.090
 05S  C22  H28  single    0.970  0.020  1.090
 05S  C23  H29  single    0.970  0.020  1.090
 05S  C23  H30  single    0.970  0.020  1.090
 05S  C23  H31  single    0.970  0.020  1.090
 05S  N4   H32  single    0.860  0.020  1.020
 05S  N4   H33  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
 05S  H3   C1   H2   107.95  3.000
 05S  H3   C1   H1   108.31  3.000
 05S  H2   C1   H1   106.75  3.000
 05S  H3   C1   C2   111.00  3.000
 05S  H2   C1   C2   111.33  3.000
 05S  H1   C1   C2   111.32  3.000
 05S  C5   C2   C3   106.95  3.000
 05S  C5   C2   C1   126.88  3.000
 05S  C3   C2   C1   126.16  3.000
 05S  C22  C3   N1   121.77  3.000
 05S  N1   C3   C2   107.66  3.000
 05S  C22  C3   C2   130.49  3.000
 05S  C12  N1   C4   126.36  3.000
 05S  C12  N1   C3   123.81  3.000
 05S  C4   N1   C3   109.78  3.000
 05S  C9   C4   C5   125.97  3.000
 05S  C9   C4   N1   126.28  3.000
 05S  C5   C4   N1   107.70  3.000
 05S  C6   C5   C4   120.61  3.000
 05S  C4   C5   C2   107.90  3.000
 05S  C6   C5   C2   131.43  3.000
 05S  C7   C6   O1   120.44  3.000
 05S  C7   C6   C5   115.45  3.000
 05S  O1   C6   C5   124.09  3.000
 05S  H5   C7   H4   107.06  3.000
 05S  H5   C7   C8   108.88  3.000
 05S  H4   C7   C8   110.48  3.000
 05S  H5   C7   C6   106.52  3.000
 05S  H4   C7   C6   108.08  3.000
 05S  C8   C7   C6   115.44  3.000
 05S  C11  C8   C10  109.23  3.000
 05S  C11  C8   C9   110.09  3.000
 05S  C10  C8   C9   109.11  3.000
 05S  C11  C8   C7   110.05  3.000
 05S  C10  C8   C7   109.33  3.000
 05S  C9   C8   C7   109.02  3.000
 05S  H7   C9   H6   106.53  3.000
 05S  H7   C9   C8   110.22  3.000
 05S  H6   C9   C8   108.98  3.000
 05S  H7   C9   C4   110.88  3.000
 05S  H6   C9   C4   109.64  3.000
 05S  C8   C9   C4   110.49  3.000
 05S  H10  C10  H9   108.26  3.000
 05S  H10  C10  H8   108.20  3.000
 05S  H9   C10  H8   108.05  3.000
 05S  H10  C10  C8   110.94  3.000
 05S  H9   C10  C8   110.71  3.000
 05S  H8   C10  C8   110.58  3.000
 05S  H13  C11  H12  108.07  3.000
 05S  H13  C11  H11  108.17  3.000
 05S  H12  C11  H11  108.04  3.000
 05S  H13  C11  C8   110.35  3.000
 05S  H12  C11  C8   111.78  3.000
 05S  H11  C11  C8   110.32  3.000
 05S  C17  C12  C13  120.97  3.000
 05S  C17  C12  N1   117.57  3.000
 05S  C13  C12  N1   121.39  3.000
 05S  H14  C13  C14  121.21  3.000
 05S  H14  C13  C12  121.03  3.000
 05S  C14  C13  C12  117.74  3.000
 05S  H15  C14  C15  119.37  3.000
 05S  H15  C14  C13  117.57  3.000
 05S  C15  C14  C13  123.05  3.000
 05S  C24  C15  C16  120.68  3.000
 05S  C16  C15  C14  118.57  3.000
 05S  C24  C15  C14  120.74  3.000
 05S  N2   C16  C17  120.09  3.000
 05S  N2   C16  C15  122.56  3.000
 05S  C17  C16  C15  117.35  3.000
 05S  H16  C17  C16  119.62  3.000
 05S  H16  C17  C12  118.26  3.000
 05S  C16  C17  C12  122.08  3.000
 05S  H17  N2   C18  117.38  3.000
 05S  H17  N2   C16  114.55  3.000
 05S  C18  N2   C16  126.60  3.000
 05S  H18  C18  C23  108.05  3.000
 05S  H18  C18  C19  109.47  3.000
 05S  C23  C18  C19  109.80  3.000
 05S  H18  C18  N2   109.14  3.000
 05S  C23  C18  N2   108.59  3.000
 05S  C19  C18  N2   111.72  3.000
 05S  H20  C19  H19  106.71  3.000
 05S  H20  C19  N3   107.41  3.000
 05S  H19  C19  N3   108.44  3.000
 05S  H20  C19  C18  107.85  3.000
 05S  H19  C19  C18  106.10  3.000
 05S  N3   C19  C18  119.68  3.000
 05S  H21  N3   C20  113.36  3.000
 05S  H21  N3   C19  112.79  3.000
 05S  C20  N3   C19  119.20  3.000
 05S  H24  C20  H23  106.33  3.000
 05S  H24  C20  C21  108.98  3.000
 05S  H23  C20  C21  107.56  3.000
 05S  H24  C20  N3   106.87  3.000
 05S  H23  C20  N3   107.99  3.000
 05S  C21  C20  N3   118.50  3.000
 05S  H26  C21  H25  105.97  3.000
 05S  H26  C21  C22  110.98  3.000
 05S  H25  C21  C22  108.55  3.000
 05S  H26  C21  C20  110.17  3.000
 05S  H25  C21  C20  108.41  3.000
 05S  C22  C21  C20  112.50  3.000
 05S  H28  C22  H27  105.90  3.000
 05S  H28  C22  C21  107.96  3.000
 05S  H27  C22  C21  109.64  3.000
 05S  H28  C22  C3   108.55  3.000
 05S  H27  C22  C3   108.54  3.000
 05S  C21  C22  C3   115.79  3.000
 05S  H31  C23  H30  108.15  3.000
 05S  H31  C23  H29  108.66  3.000
 05S  H30  C23  H29  108.32  3.000
 05S  H31  C23  C18  110.46  3.000
 05S  H30  C23  C18  110.52  3.000
 05S  H29  C23  C18  110.65  3.000
 05S  N4   C24  O2   119.73  3.000
 05S  O2   C24  C15  122.28  3.000
 05S  N4   C24  C15  117.99  3.000
 05S  H33  N4   H32  117.68  3.000
 05S  H33  N4   C24  122.98  3.000
 05S  H32  N4   C24  117.71  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
 05S  CONST_01  C4   N1   C3   C2      0.00   0.0  0
 05S  CONST_02  C12  N1   C3   C2    180.00   0.0  0
 05S  CONST_03  N1   C4   C5   C2      0.00   0.0  0
 05S  CONST_04  C4   C5   C2   C3      0.00   0.0  0
 05S  CONST_05  C5   C4   N1   C3      0.00   0.0  0
 05S  CONST_08  C5   C2   C3   N1      0.00   0.0  0
 05S  CONST_09  C14  C13  C12  N1    180.00   0.0  0
 05S  CONST_10  C16  C17  C12  N1    180.00   0.0  0
 05S  CONST_13  C12  N1   C4   C5    180.00   0.0  0
 05S  CONST_14  C15  C14  C13  C12     0.00   0.0  0
 05S  CONST_15  C15  C16  C17  C12     0.00   0.0  0
 05S  CONST_16  C16  C15  C14  C13     0.00   0.0  0
 05S  CONST_17  C16  C17  C12  C13     0.00   0.0  0
 05S  CONST_18  C17  C12  C13  C14     0.00   0.0  0
 05S  CONST_19  C17  C16  C15  C14     0.00   0.0  0
 05S  CONST_22  C22  C3   C2   C1      0.00   0.0  0
 05S  CONST_23  N1   C3   C2   C1    180.00   0.0  0
 05S  CONST_24  C6   C5   C2   C1      0.00   0.0  0
 05S  CONST_25  C4   C5   C2   C1    180.00   0.0  0
 05S  CONST_26  C24  C15  C14  C13   180.00   0.0  0
 05S  CONST_27  C24  C15  C16  C17   180.00   0.0  0
 05S  CONST_28  C24  C15  C16  N2      0.00   0.0  0
 05S  CONST_29  H14  C13  C12  N1      0.00   0.0  0
 05S  CONST_30  H16  C17  C12  N1      0.00   0.0  0
 05S  CONST_31  H15  C14  C13  C12   180.00   0.0  0
 05S  CONST_32  H16  C17  C12  C13   180.00   0.0  0
 05S  CONST_33  H14  C13  C14  C15   180.00   0.0  0
 05S  CONST_34  H16  C17  C16  C15   180.00   0.0  0
 05S  CONST_35  H15  C14  C15  C16   180.00   0.0  0
 05S  CONST_36  H14  C13  C12  C17   180.00   0.0  0
 05S  CONST_37  H16  C17  C16  N2      0.00   0.0  0
 05S  CONST_38  H17  N2   C16  C15     0.00   0.0  0
 05S  CONST_39  H17  N2   C16  C17   180.00   0.0  0
 05S  CONST_40  H32  N4   C24  C15   180.00   0.0  0
 05S  CONST_41  H33  N4   C24  C15     0.00   0.0  0
 05S  CONST_42  H32  N4   C24  O2      0.00   0.0  0
 05S  CONST_43  H33  N4   C24  O2    180.00   0.0  0
 05S  Var_01    C21  C22  C3   C2     82.92  30.0  1
 05S  Var_02    C7   C6   C5   C2    178.40  30.0  1
 05S  Var_03    C20  C21  C22  C3    163.69  30.0  1
 05S  Var_04    C21  C22  C3   N1   -100.89  30.0  1
 05S  Var_05    C8   C9   C4   N1    153.99  30.0  1
 05S  Var_06    C7   C6   C5   C4     -4.64  30.0  1
 05S  Var_07    C7   C8   C9   C4     47.18  30.0  1
 05S  Var_08    C8   C7   C6   C5     32.79  30.0  1
 05S  Var_09    C8   C9   C4   C5    -23.13  30.0  1
 05S  Var_10    C9   C8   C7   C6    -54.48  30.0  1
 05S  Var_11    C20  N3   C19  C18    88.09  30.0  1
 05S  Var_12    C21  C20  N3   C19   -88.64  30.0  1
 05S  Var_13    C22  C21  C20  N3    -69.91  30.0  1
 05S  Var_14    O1   C6   C5   C2     -0.41  30.0  1
 05S  Var_15    O1   C6   C5   C4    176.55  30.0  1
 05S  Var_16    C10  C8   C9   C4    166.51  30.0  1
 05S  Var_17    C11  C8   C9   C4    -73.63  30.0  1
 05S  Var_18    C10  C8   C7   C6   -173.68  30.0  1
 05S  Var_19    C11  C8   C7   C6     66.35  30.0  1
 05S  Var_20    C8   C7   C6   O1   -148.35  30.0  1
 05S  Var_21    H27  C22  C3   C2   -153.31  30.0  1
 05S  Var_22    H28  C22  C3   C2    -38.65  30.0  1
 05S  Var_23    H25  C21  C22  C3    -76.34  30.0  1
 05S  Var_24    H26  C21  C22  C3     39.73  30.0  1
 05S  Var_25    H27  C22  C3   N1     22.88  30.0  1
 05S  Var_26    H28  C22  C3   N1    137.55  30.0  1
 05S  Var_27    H6   C9   C4   N1    -85.88  30.0  1
 05S  Var_28    H7   C9   C4   N1     31.48  30.0  1
 05S  Var_29    H4   C7   C6   C5    157.05  30.0  1
 05S  Var_30    H5   C7   C6   C5    -88.20  30.0  1
 05S  Var_31    H6   C9   C4   C5     97.00  30.0  1
 05S  Var_32    H7   C9   C4   C5   -145.64  30.0  1
 05S  Var_33    H6   C9   C8   C7    -73.36  30.0  1
 05S  Var_34    H7   C9   C8   C7    170.07  30.0  1
 05S  Var_35    H4   C7   C8   C9   -177.47  30.0  1
 05S  Var_36    H5   C7   C8   C9     65.22  30.0  1
 05S  Var_37    H21  N3   C19  C18   -48.60  30.0  1
 05S  Var_38    H23  C20  N3   C19   148.86  30.0  1
 05S  Var_39    H24  C20  N3   C19    34.82  30.0  1
 05S  Var_40    H25  C21  C20  N3    170.04  30.0  1
 05S  Var_41    H26  C21  C20  N3     54.49  30.0  1
 05S  Var_42    H27  C22  C21  C20    40.49  30.0  1
 05S  Var_43    H28  C22  C21  C20   -74.43  30.0  1
 05S  Var_44    H19  C19  N3   C20  -150.14  30.0  1
 05S  Var_45    H20  C19  N3   C20   -35.17  30.0  1
 05S  Var_46    H21  N3   C20  C21    47.82  30.0  1
 05S  Var_47    H23  C20  C21  C22    52.80  30.0  1
 05S  Var_48    H24  C20  C21  C22   167.68  30.0  1
 05S  Var_49    N4   C24  C15  C14    13.79  30.0  2
 05S  Var_50    O2   C24  C15  C14  -165.81  30.0  2
 05S  Var_51    N4   C24  C15  C16  -164.92  30.0  2
 05S  Var_52    O2   C24  C15  C16    15.48  30.0  2
 05S  Var_53    H1   C1   C2   C3    124.13  30.0  2
 05S  Var_54    H2   C1   C2   C3   -116.90  30.0  2
 05S  Var_55    H3   C1   C2   C3      3.39  30.0  2
 05S  Var_56    H1   C1   C2   C5    -54.43  30.0  2
 05S  Var_57    H2   C1   C2   C5     64.55  30.0  2
 05S  Var_58    H3   C1   C2   C5   -175.17  30.0  2
 05S  Var_59    H4   C7   C6   O1    -24.09  30.0  1
 05S  Var_60    H5   C7   C6   O1     90.67  30.0  1
 05S  Var_61    H8   C10  C8   C7    178.93  30.0  3
 05S  Var_62    H9   C10  C8   C7    -61.35  30.0  3
 05S  Var_63    H10  C10  C8   C7     58.87  30.0  3
 05S  Var_64    H11  C11  C8   C7    178.44  30.0  3
 05S  Var_65    H12  C11  C8   C7    -61.33  30.0  3
 05S  Var_66    H13  C11  C8   C7     58.96  30.0  3
 05S  Var_67    H8   C10  C8   C9     59.79  30.0  3
 05S  Var_68    H9   C10  C8   C9    179.50  30.0  3
 05S  Var_69    H10  C10  C8   C9    -60.27  30.0  3
 05S  Var_70    H11  C11  C8   C9    -61.37  30.0  3
 05S  Var_71    H12  C11  C8   C9     58.86  30.0  3
 05S  Var_72    H13  C11  C8   C9    179.15  30.0  3
 05S  Var_73    H4   C7   C8   C10    63.33  30.0  1
 05S  Var_74    H5   C7   C8   C10   -53.98  30.0  1
 05S  Var_75    H6   C9   C8   C10    45.98  30.0  1
 05S  Var_76    H7   C9   C8   C10   -70.59  30.0  1
 05S  Var_77    H4   C7   C8   C11   -56.64  30.0  1
 05S  Var_78    H5   C7   C8   C11  -173.95  30.0  1
 05S  Var_79    H6   C9   C8   C11   165.84  30.0  1
 05S  Var_80    H7   C9   C8   C11    49.26  30.0  1
 05S  Var_81    H11  C11  C8   C10    58.41  30.0  3
 05S  Var_82    H12  C11  C8   C10   178.64  30.0  3
 05S  Var_83    H13  C11  C8   C10   -61.07  30.0  3
 05S  Var_84    H8   C10  C8   C11   -60.60  30.0  3
 05S  Var_85    H9   C10  C8   C11    59.11  30.0  3
 05S  Var_86    H10  C10  C8   C11   179.34  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
 05S  chir_01  C18  C19  N2  C23  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 05S  plan-1  N1   0.020
 05S  plan-1  C12  0.020
 05S  plan-1  C13  0.020
 05S  plan-1  C14  0.020
 05S  plan-1  C15  0.020
 05S  plan-1  C16  0.020
 05S  plan-1  C17  0.020
 05S  plan-1  N2   0.020
 05S  plan-1  C24  0.020
 05S  plan-1  H14  0.020
 05S  plan-1  H15  0.020
 05S  plan-1  H16  0.020
 05S  plan-2  C1   0.020
 05S  plan-2  C2   0.020
 05S  plan-2  C3   0.020
 05S  plan-2  N1   0.020
 05S  plan-2  C4   0.020
 05S  plan-2  C5   0.020
 05S  plan-2  C6   0.020
 05S  plan-2  C9   0.020
 05S  plan-2  C12  0.020
 05S  plan-2  C22  0.020
 05S  plan-3  C15  0.020
 05S  plan-3  C24  0.020
 05S  plan-3  O2   0.020
 05S  plan-3  N4   0.020
 05S  plan-3  H32  0.020
 05S  plan-3  H33  0.020
 05S  plan-4  C16  0.020
 05S  plan-4  N2   0.020
 05S  plan-4  C18  0.020
 05S  plan-4  H17  0.020
 05S  plan-5  C5   0.020
 05S  plan-5  C6   0.020
 05S  plan-5  O1   0.020
 05S  plan-5  C7   0.020

