# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 22:21:00 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: (8~{R},9~{S},10~{S})-10-[(dimethylamino)methyl]-~{N}-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(NC(=O)N2CCCCN3[C@H](CN(C)C)[C@@H]([C@@H]3C2)c4ccc(cc4)C#Cc5ccccc5)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
 B79  B79  "(8R,9S,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide"
  ligand  77  39  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B79
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
 B79  N    N  NH1   0  -0.786   -7.4955   -5.7952  -22.4208
 B79  C    C  CH3   0  -0.434  -12.8626   -2.6394  -23.9097
 B79  O    O  O2    0  -0.469  -12.3957   -3.9247  -24.2596
 B79  C1   C  CR6   0   0.372  -11.1948   -4.3186  -23.7894
 B79  C10  C  C     0   0.026   -1.9268   -4.9517  -24.5392
 B79  C11  C  CH2   0  -0.299   -1.7102   -4.0778  -25.7643
 B79  C12  C  CH3   0  -0.534   -3.8381   -3.1291  -26.3565
 B79  C13  C  CH3   0  -0.517   -2.2586   -3.6668  -28.0503
 B79  C14  C  C     0  -0.431   -1.9906   -6.5002  -24.5839
 B79  C15  C  C     0  -0.017   -3.0089   -6.3209  -23.4256
 B79  C16  C  CH2   0  -0.326   -4.2487   -7.1957  -23.3321
 B79  C17  C  CR6   0   0.187   -2.4162   -7.1840  -25.8465
 B79  C18  C  CR16  0  -0.328   -1.5667   -8.1407  -26.4002
 B79  C19  C  CR16  0  -0.281   -1.8905   -8.8175  -27.5645
 B79  C2   C  CR16  0  -0.377  -10.3743   -3.5445  -22.9757
 B79  C20  C  CR6   0  -0.123   -3.0996   -8.5575  -28.2115
 B79  C21  C  CR16  0  -0.299   -3.9635   -7.6032  -27.6609
 B79  C22  C  CR16  0  -0.275   -3.6217   -6.9264  -26.5053
 B79  C23  C  CSP   0   0.141   -3.4420   -9.2544  -29.4026
 B79  C24  C  CSP   0   0.124   -3.7179   -9.8620  -30.4098
 B79  C25  C  CR6   0  -0.110   -4.0240  -10.5869  -31.5950
 B79  C26  C  CR16  0  -0.295   -5.2156  -10.3507  -32.2889
 B79  C27  C  CR16  0  -0.245   -5.5022  -11.0622  -33.4427
 B79  C28  C  CR16  0  -0.253   -4.6091  -12.0142  -33.9192
 B79  C29  C  CR16  0  -0.245   -3.4240  -12.2539  -33.2345
 B79  C3   C  CR16  0  -0.304   -9.1458   -4.0436  -22.5588
 B79  C30  C  CR16  0  -0.296   -3.1293  -11.5470  -32.0803
 B79  C31  C  CR16  0  -0.267   -9.5587   -6.0948  -23.7165
 B79  C32  C  CR16  0  -0.343  -10.7718   -5.5982  -24.1542
 B79  C4   C  CR6   0   0.321   -8.7216   -5.3153  -22.9181
 B79  C5   C  C     0   0.708   -6.5113   -6.3276  -23.2175
 B79  C6   C  CH2   0  -0.365   -5.0356   -6.1758  -21.2251
 B79  C7   C  CH2   0  -0.485   -4.9687   -4.6616  -20.9453
 B79  C8   C  CH2   0  -0.441   -4.6514   -3.7464  -22.1243
 B79  C9   C  CH2   0  -0.294   -3.2868   -3.9100  -22.7848
 B79  N1   N  NT    0  -0.480   -5.3205   -6.5554  -22.5980
 B79  N2   N  N     0  -0.415   -3.2000   -4.9244  -23.8150
 B79  N3   N  NT    0  -0.383   -2.7713   -4.0249  -26.7462
 B79  O1   O  O     0  -0.522   -6.7179   -6.5950  -24.3951
 B79  H1   H  HNH1  0   0.413   -7.2527   -5.4547  -21.5056
 B79  H2   H  HCH3  0   0.257  -13.8361   -2.5239  -24.3803
 B79  H3   H  HCH3  0   0.225  -12.9809   -2.5259  -22.8284
 B79  H4   H  HCH3  0   0.225  -12.2011   -1.8487  -24.2746
 B79  H5   H  H     0   0.210   -1.0944   -4.7002  -23.8590
 B79  H6   H  HCH2  0   0.237   -0.8083   -4.4703  -26.2442
 B79  H7   H  HCH2  0   0.197   -1.4406   -3.0624  -25.4210
 B79  H8   H  HCH3  0   0.249   -4.2772   -3.4480  -25.4138
 B79  H9   H  HCH3  0   0.183   -3.5003   -2.0852  -26.2423
 B79  H10  H  HCH3  0   0.226   -4.6264   -3.1400  -27.1113
 B79  H11  H  HCH3  0   0.229   -1.5175   -4.3968  -28.3798
 B79  H12  H  HCH3  0   0.227   -3.0691   -3.6645  -28.7809
 B79  H13  H  HCH3  0   0.187   -1.7846   -2.6721  -28.0776
 B79  H14  H  H     0   0.256   -1.0581   -6.9586  -24.2550
 B79  H15  H  H     0   0.225   -2.4426   -6.3837  -22.4817
 B79  H16  H  HCH2  0   0.267   -4.6224   -7.4541  -24.3166
 B79  H17  H  HCH2  0   0.240   -3.9753   -8.1342  -22.8382
 B79  H18  H  HCR6  0   0.253   -0.6268   -8.3658  -25.9099
 B79  H19  H  HCR6  0   0.253   -1.2087   -9.5526  -27.9717
 B79  H20  H  HCR6  0   0.277  -10.6609   -2.5497  -22.6630
 B79  H21  H  HCR6  0   0.251   -4.9067   -7.3915  -28.1477
 B79  H22  H  HCR6  0   0.258   -4.3020   -6.1875  -26.1094
 B79  H23  H  HCR6  0   0.258   -5.9118   -9.6096  -31.9186
 B79  H24  H  HCR6  0   0.261   -6.4266  -10.8724  -33.9722
 B79  H25  H  HCR6  0   0.261   -4.8367  -12.5678  -34.8207
 B79  H26  H  HCR6  0   0.261   -2.7252  -12.9943  -33.6014
 B79  H27  H  HCR6  0   0.264   -8.5098   -3.4229  -21.9384
 B79  H28  H  HCR6  0   0.258   -2.2054  -11.7343  -31.5489
 B79  H29  H  HCR6  0   0.259   -9.2713   -7.0992  -23.9918
 B79  H30  H  HCR6  0   0.260  -11.4117   -6.2114  -24.7768
 B79  H31  H  HCH2  0   0.267   -5.7493   -6.6458  -20.5409
 B79  H32  H  HCH2  0   0.272   -4.0761   -6.6270  -20.9792
 B79  H33  H  HCH2  0   0.249   -4.2231   -4.5057  -20.1617
 B79  H34  H  HCH2  0   0.229   -5.4288   -3.8132  -22.8893
 B79  H35  H  HCH2  0   0.202   -2.5154   -4.0741  -22.0117
 B79  H36  H  HCH2  0   0.238   -3.0340   -2.9617  -23.2670
 B79  H39  H  HCH2  0   0.238   -5.9092   -4.3178  -20.5052
 B79  H40  H  HCH2  0   0.239   -4.7058   -2.7250  -21.7398

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
 B79  C28  C29  aromatic  1.390  0.020  1.390
 B79  C28  C27  aromatic  1.390  0.020  1.390
 B79  C29  C30  aromatic  1.385  0.020  1.385
 B79  C27  C26  aromatic  1.386  0.020  1.386
 B79  C30  C25  aromatic  1.399  0.020  1.399
 B79  C26  C25  aromatic  1.399  0.020  1.399
 B79  C25  C24  single    1.423  0.020  1.423
 B79  C24  C23  triple    1.208  0.020  1.208
 B79  C23  C20  single    1.422  0.020  1.422
 B79  C20  C19  aromatic  1.396  0.020  1.396
 B79  C20  C21  aromatic  1.400  0.020  1.400
 B79  C19  C18  aromatic  1.385  0.020  1.385
 B79  C13  N3   single    1.446  0.020  1.446
 B79  C21  C22  aromatic  1.382  0.020  1.382
 B79  C18  C17  aromatic  1.394  0.020  1.394
 B79  N3   C12  single    1.447  0.020  1.447
 B79  N3   C11  single    1.447  0.020  1.447
 B79  C22  C17  aromatic  1.398  0.020  1.398
 B79  C17  C14  single    1.498  0.020  1.498
 B79  C11  C10  single    1.520  0.020  1.520
 B79  O1   C5   double    1.225  0.020  1.225
 B79  C14  C10  single    1.550  0.020  1.550
 B79  C14  C15  single    1.553  0.020  1.553
 B79  C16  C15  single    1.520  0.020  1.520
 B79  C16  N1   single    1.448  0.020  1.448
 B79  C10  N2   single    1.465  0.020  1.465
 B79  N2   C15  single    1.462  0.020  1.462
 B79  N2   C9   single    1.448  0.020  1.448
 B79  C5   N1   single    1.361  0.020  1.361
 B79  C5   N    single    1.374  0.020  1.374
 B79  N1   C6   single    1.453  0.020  1.453
 B79  C8   C7   single    1.526  0.020  1.526
 B79  C8   C9   single    1.525  0.020  1.525
 B79  C31  C32  aromatic  1.382  0.020  1.382
 B79  C31  C4   aromatic  1.395  0.020  1.395
 B79  C7   C6   single    1.541  0.020  1.541
 B79  C32  C1   aromatic  1.396  0.020  1.396
 B79  N    C4   single    1.407  0.020  1.407
 B79  C4   C3   aromatic  1.388  0.020  1.388
 B79  C    O    single    1.412  0.020  1.412
 B79  C1   O    single    1.348  0.020  1.348
 B79  C1   C2   aromatic  1.391  0.020  1.391
 B79  C3   C2   aromatic  1.390  0.020  1.390
 B79  N    H1   single    0.890  0.020  1.040
 B79  C    H2   single    0.970  0.020  1.090
 B79  C    H3   single    0.970  0.020  1.090
 B79  C    H4   single    0.970  0.020  1.090
 B79  C10  H5   single    0.970  0.020  1.090
 B79  C11  H6   single    0.970  0.020  1.090
 B79  C11  H7   single    0.970  0.020  1.090
 B79  C12  H8   single    0.970  0.020  1.090
 B79  C12  H9   single    0.970  0.020  1.090
 B79  C12  H10  single    0.970  0.020  1.090
 B79  C13  H11  single    0.970  0.020  1.090
 B79  C13  H12  single    0.970  0.020  1.090
 B79  C13  H13  single    0.970  0.020  1.090
 B79  C14  H14  single    0.970  0.020  1.090
 B79  C15  H15  single    0.970  0.020  1.090
 B79  C16  H16  single    0.970  0.020  1.090
 B79  C16  H17  single    0.970  0.020  1.090
 B79  C18  H18  single    0.930  0.020  1.080
 B79  C19  H19  single    0.930  0.020  1.080
 B79  C2   H20  single    0.930  0.020  1.080
 B79  C21  H21  single    0.930  0.020  1.080
 B79  C22  H22  single    0.930  0.020  1.080
 B79  C26  H23  single    0.930  0.020  1.080
 B79  C27  H24  single    0.930  0.020  1.080
 B79  C28  H25  single    0.930  0.020  1.080
 B79  C29  H26  single    0.930  0.020  1.080
 B79  C3   H27  single    0.930  0.020  1.080
 B79  C30  H28  single    0.930  0.020  1.080
 B79  C31  H29  single    0.930  0.020  1.080
 B79  C32  H30  single    0.930  0.020  1.080
 B79  C6   H31  single    0.970  0.020  1.090
 B79  C6   H32  single    0.970  0.020  1.090
 B79  C7   H33  single    0.970  0.020  1.090
 B79  C8   H34  single    0.970  0.020  1.090
 B79  C9   H35  single    0.970  0.020  1.090
 B79  C9   H36  single    0.970  0.020  1.090
 B79  C7   H39  single    0.970  0.020  1.090
 B79  C8   H40  single    0.970  0.020  1.090

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
 B79  H1   N    C5   119.07  3.000
 B79  H1   N    C4   114.59  3.000
 B79  C5   N    C4   123.47  3.000
 B79  H4   C    H3   108.69  3.000
 B79  H4   C    H2   108.68  3.000
 B79  H3   C    H2   108.67  3.000
 B79  H4   C    O    112.06  3.000
 B79  H3   C    O    112.05  3.000
 B79  H2   C    O    106.59  3.000
 B79  C1   O    C    118.30  3.000
 B79  C32  C1   C2   118.96  3.000
 B79  C2   C1   O    124.53  3.000
 B79  C32  C1   O    116.51  3.000
 B79  H5   C10  N2   110.27  3.000
 B79  H5   C10  C14  106.04  3.000
 B79  N2   C10  C14   89.83  3.000
 B79  H5   C10  C11  104.96  3.000
 B79  N2   C10  C11  120.76  3.000
 B79  C14  C10  C11  123.82  3.000
 B79  H7   C11  H6   105.35  3.000
 B79  H7   C11  N3   110.87  3.000
 B79  H6   C11  N3   108.66  3.000
 B79  H7   C11  C10  108.21  3.000
 B79  H6   C11  C10  105.34  3.000
 B79  N3   C11  C10  117.61  3.000
 B79  H10  C12  H9   107.59  3.000
 B79  H10  C12  H8   107.75  3.000
 B79  H9   C12  H8   108.14  3.000
 B79  H10  C12  N3   109.88  3.000
 B79  H9   C12  N3   112.84  3.000
 B79  H8   C12  N3   110.46  3.000
 B79  H13  C13  H12  107.51  3.000
 B79  H13  C13  H11  107.71  3.000
 B79  H12  C13  H11  107.68  3.000
 B79  H13  C13  N3   113.47  3.000
 B79  H12  C13  N3   109.93  3.000
 B79  H11  C13  N3   110.32  3.000
 B79  H14  C14  C17  107.79  3.000
 B79  H14  C14  C15  112.61  3.000
 B79  C17  C14  C15  119.69  3.000
 B79  H14  C14  C10  112.09  3.000
 B79  C15  C14  C10   83.70  3.000
 B79  C17  C14  C10  119.48  3.000
 B79  H15  C15  N2   110.46  3.000
 B79  H15  C15  C16  109.48  3.000
 B79  N2   C15  C16  117.34  3.000
 B79  H15  C15  C14  107.17  3.000
 B79  N2   C15  C14   89.85  3.000
 B79  C16  C15  C14  120.95  3.000
 B79  H17  C16  H16  106.93  3.000
 B79  H17  C16  N1   109.57  3.000
 B79  H16  C16  N1   108.09  3.000
 B79  H17  C16  C15  108.49  3.000
 B79  H16  C16  C15  111.25  3.000
 B79  N1   C16  C15  112.36  3.000
 B79  C22  C17  C18  117.70  3.000
 B79  C22  C17  C14  123.94  3.000
 B79  C18  C17  C14  118.36  3.000
 B79  H18  C18  C19  118.79  3.000
 B79  H18  C18  C17  119.43  3.000
 B79  C19  C18  C17  121.78  3.000
 B79  H19  C19  C20  119.86  3.000
 B79  H19  C19  C18  120.06  3.000
 B79  C20  C19  C18  120.08  3.000
 B79  H20  C2   C3   118.54  3.000
 B79  H20  C2   C1   121.65  3.000
 B79  C3   C2   C1   119.80  3.000
 B79  C23  C20  C21  120.99  3.000
 B79  C21  C20  C19  118.63  3.000
 B79  C23  C20  C19  120.37  3.000
 B79  H21  C21  C22  119.72  3.000
 B79  H21  C21  C20  119.62  3.000
 B79  C22  C21  C20  120.66  3.000
 B79  H22  C22  C21  119.07  3.000
 B79  H22  C22  C17  119.79  3.000
 B79  C21  C22  C17  121.14  3.000
 B79  C24  C23  C20  180.00  3.000
 B79  C25  C24  C23  180.00  3.000
 B79  C30  C25  C26  119.24  3.000
 B79  C26  C25  C24  120.69  3.000
 B79  C30  C25  C24  120.07  3.000
 B79  H23  C26  C27  120.24  3.000
 B79  H23  C26  C25  119.60  3.000
 B79  C27  C26  C25  120.17  3.000
 B79  H24  C27  C28  120.09  3.000
 B79  H24  C27  C26  119.61  3.000
 B79  C28  C27  C26  120.30  3.000
 B79  H25  C28  C29  120.10  3.000
 B79  H25  C28  C27  120.07  3.000
 B79  C29  C28  C27  119.83  3.000
 B79  H26  C29  C30  119.63  3.000
 B79  H26  C29  C28  120.11  3.000
 B79  C30  C29  C28  120.26  3.000
 B79  H27  C3   C4   119.57  3.000
 B79  H27  C3   C2   119.00  3.000
 B79  C4   C3   C2   121.43  3.000
 B79  H28  C30  C29  120.16  3.000
 B79  H28  C30  C25  119.62  3.000
 B79  C29  C30  C25  120.21  3.000
 B79  H29  C31  C4   120.38  3.000
 B79  H29  C31  C32  119.14  3.000
 B79  C4   C31  C32  120.48  3.000
 B79  H30  C32  C31  119.81  3.000
 B79  H30  C32  C1   119.35  3.000
 B79  C31  C32  C1   120.83  3.000
 B79  C31  C4   C3   118.47  3.000
 B79  C3   C4   N    119.16  3.000
 B79  C31  C4   N    122.31  3.000
 B79  O1   C5   N1   123.25  3.000
 B79  N1   C5   N    115.32  3.000
 B79  O1   C5   N    121.42  3.000
 B79  H32  C6   H31  104.81  3.000
 B79  H32  C6   N1   106.14  3.000
 B79  H31  C6   N1   110.52  3.000
 B79  H32  C6   C7   109.15  3.000
 B79  H31  C6   C7   109.67  3.000
 B79  N1   C6   C7   115.90  3.000
 B79  H39  C7   H33  104.68  3.000
 B79  H39  C7   C8   107.53  3.000
 B79  H33  C7   C8   109.06  3.000
 B79  H39  C7   C6   110.15  3.000
 B79  H33  C7   C6   107.45  3.000
 B79  C8   C7   C6   117.26  3.000
 B79  H40  C8   H34  105.55  3.000
 B79  H40  C8   C9   107.30  3.000
 B79  H34  C8   C9   109.08  3.000
 B79  H40  C8   C7   106.16  3.000
 B79  H34  C8   C7   110.87  3.000
 B79  C9   C8   C7   117.16  3.000
 B79  H36  C9   H35  106.02  3.000
 B79  H36  C9   N2   106.25  3.000
 B79  H35  C9   N2   110.61  3.000
 B79  H36  C9   C8   107.75  3.000
 B79  H35  C9   C8   109.74  3.000
 B79  N2   C9   C8   115.91  3.000
 B79  C6   N1   C5   123.91  3.000
 B79  C6   N1   C16  116.71  3.000
 B79  C5   N1   C16  119.38  3.000
 B79  C9   N2   C15  119.16  3.000
 B79  C9   N2   C10  114.62  3.000
 B79  C15  N2   C10   90.02  3.000
 B79  C13  N3   C12  110.55  3.000
 B79  C12  N3   C11  112.38  3.000
 B79  C13  N3   C11  111.17  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
 B79  CONST_01  C4   C31  C32  C1      0.00   0.0  0
 B79  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 B79  CONST_03  C20  C19  C18  C17     0.00   0.0  0
 B79  CONST_04  C20  C21  C22  C17     0.00   0.0  0
 B79  CONST_05  C21  C20  C19  C18     0.00   0.0  0
 B79  CONST_06  C21  C22  C17  C18     0.00   0.0  0
 B79  CONST_07  C22  C21  C20  C19     0.00   0.0  0
 B79  CONST_08  C22  C17  C18  C19     0.00   0.0  0
 B79  CONST_09  C31  C32  C1   C2      0.00   0.0  0
 B79  CONST_10  C31  C4   C3   C2      0.00   0.0  0
 B79  CONST_11  C28  C29  C30  C25     0.00   0.0  0
 B79  CONST_12  C28  C27  C26  C25     0.00   0.0  0
 B79  CONST_13  C29  C28  C27  C26     0.00   0.0  0
 B79  CONST_14  C29  C30  C25  C26     0.00   0.0  0
 B79  CONST_15  C30  C29  C28  C27     0.00   0.0  0
 B79  CONST_16  C30  C25  C26  C27     0.00   0.0  0
 B79  CONST_17  C32  C31  C4   C3      0.00   0.0  0
 B79  CONST_18  C32  C1   C2   C3      0.00   0.0  0
 B79  CONST_19  C19  C18  C17  C14   180.00   0.0  0
 B79  CONST_20  C21  C22  C17  C14   180.00   0.0  0
 B79  CONST_21  C32  C31  C4   N     180.00   0.0  0
 B79  CONST_22  C2   C3   C4   N     180.00   0.0  0
 B79  CONST_23  C31  C32  C1   O     180.00   0.0  0
 B79  CONST_24  C3   C2   C1   O     180.00   0.0  0
 B79  CONST_25  C23  C20  C19  C18   180.00   0.0  0
 B79  CONST_26  C23  C20  C21  C22   180.00   0.0  0
 B79  CONST_27  C29  C30  C25  C24   180.00   0.0  0
 B79  CONST_28  C27  C26  C25  C24   180.00   0.0  0
 B79  CONST_29  H29  C31  C32  C1    180.00   0.0  0
 B79  CONST_30  H27  C3   C2   C1    180.00   0.0  0
 B79  CONST_31  H18  C18  C17  C14     0.00   0.0  0
 B79  CONST_32  H22  C22  C17  C14     0.00   0.0  0
 B79  CONST_33  H19  C19  C18  C17   180.00   0.0  0
 B79  CONST_34  H21  C21  C22  C17   180.00   0.0  0
 B79  CONST_35  H22  C22  C17  C18   180.00   0.0  0
 B79  CONST_36  H21  C21  C20  C19   180.00   0.0  0
 B79  CONST_37  H30  C32  C1   C2    180.00   0.0  0
 B79  CONST_38  H18  C18  C19  C20   180.00   0.0  0
 B79  CONST_39  H22  C22  C21  C20   180.00   0.0  0
 B79  CONST_40  H19  C19  C20  C21   180.00   0.0  0
 B79  CONST_41  H18  C18  C17  C22   180.00   0.0  0
 B79  CONST_42  H26  C29  C30  C25   180.00   0.0  0
 B79  CONST_43  H24  C27  C26  C25   180.00   0.0  0
 B79  CONST_44  H25  C28  C27  C26   180.00   0.0  0
 B79  CONST_45  H28  C30  C25  C26   180.00   0.0  0
 B79  CONST_46  H26  C29  C28  C27   180.00   0.0  0
 B79  CONST_47  H28  C30  C29  C28   180.00   0.0  0
 B79  CONST_48  H23  C26  C27  C28   180.00   0.0  0
 B79  CONST_49  H24  C27  C28  C29   180.00   0.0  0
 B79  CONST_50  H29  C31  C4   C3    180.00   0.0  0
 B79  CONST_51  H25  C28  C29  C30   180.00   0.0  0
 B79  CONST_52  H23  C26  C25  C30   180.00   0.0  0
 B79  CONST_53  H27  C3   C4   C31   180.00   0.0  0
 B79  CONST_54  H20  C2   C1   C32   180.00   0.0  0
 B79  CONST_55  H30  C32  C31  C4    180.00   0.0  0
 B79  CONST_56  H20  C2   C3   C4    180.00   0.0  0
 B79  CONST_59  N1   C5   N    C4    180.00   0.0  0
 B79  CONST_62  O1   C5   N    C4      0.00   0.0  0
 B79  CONST_63  H1   N    C5   N1      0.00   0.0  0
 B79  CONST_64  H1   N    C5   O1    180.00   0.0  0
 B79  Var_01    C32  C1   O    C     179.76  30.0  1
 B79  Var_02    C2   C1   O    C       0.05  30.0  1
 B79  Var_03    C25  C24  C23  C20   -21.85  30.0  2
 B79  Var_04    C13  N3   C11  C10  -155.52  30.0  1
 B79  Var_05    C12  N3   C11  C10    79.97  30.0  1
 B79  Var_06    H2   C    O    C1   -179.71  30.0  3
 B79  Var_07    H3   C    O    C1    -60.96  30.0  3
 B79  Var_08    H4   C    O    C1     61.52  30.0  3
 B79  Var_09    H11  C13  N3   C11    59.56  30.0  3
 B79  Var_10    H12  C13  N3   C11   178.17  30.0  3
 B79  Var_11    H13  C13  N3   C11   -61.41  30.0  3
 B79  Var_12    H8   C12  N3   C11   -59.79  30.0  3
 B79  Var_13    H9   C12  N3   C11    61.40  30.0  3
 B79  Var_14    H10  C12  N3   C11  -178.54  30.0  3
 B79  Var_15    H11  C13  N3   C12  -174.91  30.0  3
 B79  Var_16    H12  C13  N3   C12   -56.30  30.0  3
 B79  Var_17    H13  C13  N3   C12    64.12  30.0  3
 B79  Var_18    H6   C11  N3   C12  -160.57  30.0  3
 B79  Var_19    H7   C11  N3   C12   -45.25  30.0  3
 B79  Var_20    H8   C12  N3   C13   175.37  30.0  3
 B79  Var_21    H9   C12  N3   C13   -63.45  30.0  3
 B79  Var_22    H10  C12  N3   C13    56.62  30.0  3
 B79  Var_23    H6   C11  N3   C13   -36.06  30.0  3
 B79  Var_24    H7   C11  N3   C13    79.25  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
 B79  chir_01  C10  C11  C14  N2   positiv
 B79  chir_02  C14  C15  C10  C17  positiv
 B79  chir_03  C15  N2   C16  C14  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
 B79  plan-1  C14  0.020
 B79  plan-1  C17  0.020
 B79  plan-1  C18  0.020
 B79  plan-1  C19  0.020
 B79  plan-1  C20  0.020
 B79  plan-1  C21  0.020
 B79  plan-1  C22  0.020
 B79  plan-1  C23  0.020
 B79  plan-1  C24  0.020
 B79  plan-1  H18  0.020
 B79  plan-1  H19  0.020
 B79  plan-1  H21  0.020
 B79  plan-1  H22  0.020
 B79  plan-2  C23  0.020
 B79  plan-2  C24  0.020
 B79  plan-2  C25  0.020
 B79  plan-2  C26  0.020
 B79  plan-2  C27  0.020
 B79  plan-2  C28  0.020
 B79  plan-2  C29  0.020
 B79  plan-2  C30  0.020
 B79  plan-2  H23  0.020
 B79  plan-2  H24  0.020
 B79  plan-2  H25  0.020
 B79  plan-2  H26  0.020
 B79  plan-2  H28  0.020
 B79  plan-3  N    0.020
 B79  plan-3  O    0.020
 B79  plan-3  C1   0.020
 B79  plan-3  C2   0.020
 B79  plan-3  C3   0.020
 B79  plan-3  C31  0.020
 B79  plan-3  C32  0.020
 B79  plan-3  C4   0.020
 B79  plan-3  H20  0.020
 B79  plan-3  H27  0.020
 B79  plan-3  H29  0.020
 B79  plan-3  H30  0.020
 B79  plan-4  N    0.020
 B79  plan-4  C16  0.020
 B79  plan-4  C4   0.020
 B79  plan-4  C5   0.020
 B79  plan-4  C6   0.020
 B79  plan-4  N1   0.020
 B79  plan-4  O1   0.020
 B79  plan-4  H1   0.020

