# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:03:41 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16
#
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
 79D  79D  4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide  ligand  78  41  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_79D
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
 79D  C6   C  CH1   0  -0.097  -5.0729  -1.3341  -0.9400
 79D  C7   C  CH2   0  -0.442  -4.7091  -1.2063  -2.4298
 79D  C8   C  CH2   0  -0.450  -4.4697  -2.6490  -2.8615
 79D  C10  C  CH2   0  -0.445  -4.4141  -2.6505  -0.4429
 79D  N12  N  N     0  -0.506  -2.5034  -0.3418  -0.4574
 79D  C13  C  CR6   0   0.611  -1.2905   0.1929  -0.3082
 79D  C15  C  CR6   0   0.282   1.0899  -0.4731  -0.7125
 79D  C17  C  CR16  0  -0.318   3.1727   0.6342  -0.1935
 79D  C20  C  CR6   0   0.345   1.8354  -1.5376  -1.2745
 79D  C26  C  CH1   0  -0.058   7.4733   0.4559   0.1760
 79D  C28  C  CH2   0  -0.282   9.4711   1.7237  -0.6417
 79D  C1   C  CH3   0  -0.668  -7.3350  -1.5024   1.4522
 79D  C3   C  CR16  0  -0.138  -5.7568   0.4187   0.8319
 79D  N5   N  NR6   0  -0.526  -4.8043  -0.1282  -0.1618
 79D  C9   C  CH2   0  -0.441  -3.7267  -3.2556  -1.6711
 79D  C11  C  CR66  0   0.555  -3.5482   0.3720  -0.0826
 79D  C16  C  CR16  0  -0.300   1.7838   0.6100  -0.1851
 79D  C18  C  CR6   0  -0.033   3.9018  -0.4135  -0.7333
 79D  C19  C  CR16  0  -0.416   3.2143  -1.4948  -1.2912
 79D  O21  O  O2    0  -0.487   1.0970  -2.5507  -1.7693
 79D  C23  C  C     0   0.540   5.3931  -0.4368  -0.7861
 79D  O24  O  O     0  -0.498   5.9858  -1.1150  -1.6183
 79D  N25  N  NH1   0  -0.666   6.0326   0.3039   0.1337
 79D  C27  C  CH2   0  -0.432   7.9668   1.5459  -0.7723
 79D  N29  N  NT    0  -0.409   9.8448   2.0369   0.7250
 79D  C30  C  CH3   0  -0.518  11.2605   2.3022   0.8365
 79D  C31  C  CH2   0  -0.281   9.4315   0.9864   1.6353
 79D  C32  C  CH2   0  -0.458   7.9258   0.7748   1.5952
 79D  N33  N  N     0  -0.483  -1.0150   1.3821   0.2113
 79D  C34  C  CR16  0  -0.034  -2.0641   2.1288   0.5439
 79D  C35  C  CR66  0   0.165  -3.3534   1.6908   0.3933
 79D  N36  N  N     0  -0.570  -4.4946   2.4795   0.5728
 79D  C37  C  CR15  0   0.101  -4.6554   3.8292   0.4996
 79D  N38  N  N     0  -0.426  -5.9079   4.1576   0.5860
 79D  C39  C  CR5   0   0.018  -6.5913   2.9745   0.7044
 79D  C40  C  CSP   0  -0.022  -8.0027   2.9816   0.8113
 79D  N41  N  NS    0  -0.248  -9.1515   3.0230   0.9020
 79D  C42  C  CR56  0   0.431  -5.7205   1.9088   0.6943
 79D  H1   H  HCH1  0   0.280  -6.1499  -1.4666  -0.9068
 79D  H2   H  HCH2  0   0.238  -5.5035  -0.7116  -2.9903
 79D  H3   H  HCH2  0   0.239  -3.7982  -0.6245  -2.5680
 79D  H4   H  HCH2  0   0.220  -5.4244  -3.1614  -3.0129
 79D  H5   H  HCH2  0   0.234  -3.9114  -2.7207  -3.7959
 79D  H6   H  HCH2  0   0.243  -3.7190  -2.4828   0.3773
 79D  H7   H  HCH2  0   0.233  -5.1889  -3.3235  -0.0699
 79D  H8   H  HCR6  0   0.252   3.6616   1.5105   0.2120
 79D  H9   H  HCH3  0   0.234   2.3468  -3.3733  -3.2187
 79D  H10  H  HCH3  0   0.234   2.4050  -4.1651  -1.6267
 79D  H11  H  HCH3  0   0.265   0.9753  -4.3501  -2.6613
 79D  H12  H  HCH1  0   0.237   7.9207  -0.4966  -0.1234
 79D  H14  H  HCH2  0   0.238   9.8036   2.5374  -1.2908
 79D  H15  H  HCH3  0   0.235  -6.7796  -2.3002   0.9637
 79D  H16  H  HCH3  0   0.235  -7.0032  -1.4574   2.4901
 79D  H17  H  HCH3  0   0.247  -8.3852  -1.7920   1.4530
 79D  H20  H  HCR6  0   0.281  -5.3642   0.1910   1.8340
 79D  H21  H  HCH2  0   0.229  -3.7452  -4.3461  -1.6688
 79D  H22  H  HCH2  0   0.224  -2.6798  -2.9471  -1.7020
 79D  H24  H  HCR6  0   0.292   1.2401   1.4408   0.2322
 79D  H25  H  HCR6  0   0.283   3.7810  -2.3042  -1.7304
 79D  H26  H  HNH1  0   0.403   5.4964   0.7985   0.8285
 79D  H27  H  HCH2  0   0.241   7.7132   1.2950  -1.8041
 79D  H28  H  HCH2  0   0.220   7.4660   2.4871  -0.5279
 79D  H30  H  HCH3  0   0.232  11.5392   3.1313   0.1839
 79D  H31  H  HCH3  0   0.232  11.5106   2.5834   1.8606
 79D  H32  H  HCH3  0   0.190  11.8883   1.4390   0.5635
 79D  H33  H  HCH2  0   0.188   9.9346   0.0303   1.4012
 79D  H34  H  HCH2  0   0.240   9.7352   1.2588   2.6488
 79D  H35  H  HCH2  0   0.227   7.4199   1.6800   1.9474
 79D  H36  H  HCH2  0   0.246   7.6550  -0.0371   2.2736
 79D  H37  H  HCR6  0   0.292  -1.8519   3.1201   0.9303
 79D  H38  H  HCR5  0   0.310  -3.8282   4.5086   0.3701
 79D  N14  N  NH1   0  -0.766  -0.2855  -0.6192  -0.7394
 79D  C2   C  CH2   0  -0.527  -7.1744  -0.1414   0.7859
 79D  H13  H  HCH2  0   0.187   9.9823   0.8104  -0.9974
 79D  C22  C  CH3   0  -0.434   1.7550  -3.6618  -2.3466
 79D  H18  H  HCH2  0   0.262  -7.5636  -0.1363  -0.2340
 79D  H19  H  HCH2  0   0.274  -7.8000   0.5514   1.3489
 79D  H23  H  HNH1  0   0.415  -0.6199  -1.4876  -1.1292

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
 79D  C22  O21  single    1.414  0.020  1.414
 79D  O21  C20  single    1.348  0.020  1.348
 79D  O24  C23  double    1.226  0.020  1.226
 79D  C19  C20  aromatic  1.380  0.020  1.380
 79D  C19  C18  aromatic  1.398  0.020  1.398
 79D  C20  C15  aromatic  1.416  0.020  1.416
 79D  C23  C18  single    1.492  0.020  1.492
 79D  C23  N25  single    1.343  0.020  1.343
 79D  C18  C17  aromatic  1.386  0.020  1.386
 79D  C15  N14  single    1.383  0.020  1.383
 79D  C15  C16  aromatic  1.390  0.020  1.390
 79D  N14  C13  single    1.362  0.020  1.362
 79D  N33  C13  aromatic  1.327  0.020  1.327
 79D  N33  C34  aromatic  1.330  0.020  1.330
 79D  C17  C16  aromatic  1.389  0.020  1.389
 79D  C26  N25  single    1.449  0.020  1.449
 79D  C26  C27  single    1.527  0.020  1.527
 79D  C26  C32  single    1.523  0.020  1.523
 79D  C13  N12  aromatic  1.334  0.020  1.334
 79D  C27  C28  single    1.520  0.020  1.520
 79D  C28  N29  single    1.451  0.020  1.451
 79D  C34  C35  aromatic  1.370  0.020  1.370
 79D  C32  C31  single    1.521  0.020  1.521
 79D  C31  N29  single    1.450  0.020  1.450
 79D  N12  C11  aromatic  1.320  0.020  1.320
 79D  C30  N29  single    1.445  0.020  1.445
 79D  C35  C11  aromatic  1.415  0.020  1.415
 79D  C35  N36  aromatic  1.399  0.020  1.399
 79D  C11  N5   single    1.354  0.020  1.354
 79D  C37  N36  aromatic  1.361  0.020  1.361
 79D  C37  N38  aromatic  1.298  0.020  1.298
 79D  N36  C42  aromatic  1.358  0.020  1.358
 79D  N5   C6   single    1.460  0.020  1.460
 79D  N5   C3   single    1.481  0.020  1.481
 79D  C6   C10  single    1.554  0.020  1.554
 79D  C6   C7   single    1.539  0.020  1.539
 79D  N38  C39  aromatic  1.371  0.020  1.371
 79D  C42  C3   single    1.497  0.020  1.497
 79D  C42  C39  aromatic  1.376  0.020  1.376
 79D  C10  C9   single    1.532  0.020  1.532
 79D  C7   C8   single    1.525  0.020  1.525
 79D  C8   C9   single    1.529  0.020  1.529
 79D  C3   C2   single    1.525  0.020  1.525
 79D  C39  C40  single    1.415  0.020  1.415
 79D  C1   C2   single    1.524  0.020  1.524
 79D  C40  N41  triple    1.153  0.020  1.153
 79D  C6   H1   single    0.970  0.020  1.090
 79D  C7   H2   single    0.970  0.020  1.090
 79D  C7   H3   single    0.970  0.020  1.090
 79D  C8   H4   single    0.970  0.020  1.090
 79D  C8   H5   single    0.970  0.020  1.090
 79D  C10  H6   single    0.970  0.020  1.090
 79D  C10  H7   single    0.970  0.020  1.090
 79D  C17  H8   single    0.930  0.020  1.080
 79D  C22  H9   single    0.970  0.020  1.090
 79D  C22  H10  single    0.970  0.020  1.090
 79D  C22  H11  single    0.970  0.020  1.090
 79D  C26  H12  single    0.970  0.020  1.090
 79D  C28  H13  single    0.970  0.020  1.090
 79D  C28  H14  single    0.970  0.020  1.090
 79D  C1   H15  single    0.970  0.020  1.090
 79D  C1   H16  single    0.970  0.020  1.090
 79D  C1   H17  single    0.970  0.020  1.090
 79D  C2   H18  single    0.970  0.020  1.090
 79D  C2   H19  single    0.970  0.020  1.090
 79D  C3   H20  single    0.970  0.020  1.090
 79D  C9   H21  single    0.970  0.020  1.090
 79D  C9   H22  single    0.970  0.020  1.090
 79D  N14  H23  single    0.860  0.020  1.020
 79D  C16  H24  single    0.930  0.020  1.080
 79D  C19  H25  single    0.930  0.020  1.080
 79D  N25  H26  single    0.860  0.020  1.020
 79D  C27  H27  single    0.970  0.020  1.090
 79D  C27  H28  single    0.970  0.020  1.090
 79D  C30  H30  single    0.970  0.020  1.090
 79D  C30  H31  single    0.970  0.020  1.090
 79D  C30  H32  single    0.970  0.020  1.090
 79D  C31  H33  single    0.970  0.020  1.090
 79D  C31  H34  single    0.970  0.020  1.090
 79D  C32  H35  single    0.970  0.020  1.090
 79D  C32  H36  single    0.970  0.020  1.090
 79D  C34  H37  single    0.930  0.020  1.080
 79D  C37  H38  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
 79D  H1   C6   N5   105.48  3.000
 79D  H1   C6   C10  107.91  3.000
 79D  N5   C6   C10  116.82  3.000
 79D  H1   C6   C7   105.92  3.000
 79D  C10  C6   C7   106.25  3.000
 79D  N5   C6   C7   113.82  3.000
 79D  H3   C7   H2   107.55  3.000
 79D  H3   C7   C8   109.76  3.000
 79D  H2   C7   C8   113.45  3.000
 79D  H3   C7   C6   111.39  3.000
 79D  H2   C7   C6   111.28  3.000
 79D  C8   C7   C6   103.45  3.000
 79D  H5   C8   H4   107.30  3.000
 79D  H5   C8   C9   113.09  3.000
 79D  H4   C8   C9   110.24  3.000
 79D  H5   C8   C7   112.64  3.000
 79D  H4   C8   C7   110.21  3.000
 79D  C9   C8   C7   103.37  3.000
 79D  H7   C10  H6   106.90  3.000
 79D  H7   C10  C9   110.41  3.000
 79D  H6   C10  C9   112.24  3.000
 79D  H7   C10  C6   109.31  3.000
 79D  H6   C10  C6   112.43  3.000
 79D  C9   C10  C6   105.57  3.000
 79D  C11  N12  C13  118.12  3.000
 79D  N33  C13  N14  120.34  3.000
 79D  N33  C13  N12  126.30  3.000
 79D  N14  C13  N12  113.36  3.000
 79D  C16  C15  N14  125.87  3.000
 79D  C16  C15  C20  118.26  3.000
 79D  N14  C15  C20  115.87  3.000
 79D  H8   C17  C18  121.36  3.000
 79D  H8   C17  C16  117.61  3.000
 79D  C18  C17  C16  121.01  3.000
 79D  O21  C20  C19  124.50  3.000
 79D  C19  C20  C15  120.51  3.000
 79D  O21  C20  C15  114.98  3.000
 79D  H12  C26  C32  108.41  3.000
 79D  H12  C26  C27  108.62  3.000
 79D  C32  C26  C27  109.46  3.000
 79D  H12  C26  N25  107.89  3.000
 79D  C32  C26  N25  110.15  3.000
 79D  C27  C26  N25  112.21  3.000
 79D  H14  C28  H13  106.46  3.000
 79D  H14  C28  N29  108.69  3.000
 79D  H13  C28  N29  111.24  3.000
 79D  H14  C28  C27  109.71  3.000
 79D  H13  C28  C27  109.47  3.000
 79D  N29  C28  C27  111.16  3.000
 79D  H17  C1   H16  107.67  3.000
 79D  H17  C1   H15  107.31  3.000
 79D  H16  C1   H15  107.60  3.000
 79D  H17  C1   C2   109.84  3.000
 79D  H16  C1   C2   110.32  3.000
 79D  H15  C1   C2   113.88  3.000
 79D  H20  C3   C42  106.33  3.000
 79D  H20  C3   N5   107.77  3.000
 79D  C42  C3   N5   106.88  3.000
 79D  H20  C3   C2   106.45  3.000
 79D  C42  C3   C2   112.67  3.000
 79D  N5   C3   C2   116.23  3.000
 79D  C11  N5   C3   114.88  3.000
 79D  C3   N5   C6   122.97  3.000
 79D  C11  N5   C6   120.45  3.000
 79D  H22  C9   H21  107.39  3.000
 79D  H22  C9   C10  109.95  3.000
 79D  H21  C9   C10  112.68  3.000
 79D  H22  C9   C8   109.38  3.000
 79D  H21  C9   C8   112.96  3.000
 79D  C10  C9   C8   104.45  3.000
 79D  C35  C11  N5   119.44  3.000
 79D  N5   C11  N12  121.19  3.000
 79D  C35  C11  N12  119.37  3.000
 79D  H24  C16  C17  119.58  3.000
 79D  H24  C16  C15  119.74  3.000
 79D  C17  C16  C15  120.69  3.000
 79D  C23  C18  C19  117.73  3.000
 79D  C23  C18  C17  123.46  3.000
 79D  C19  C18  C17  118.79  3.000
 79D  H25  C19  C18  118.91  3.000
 79D  H25  C19  C20  120.37  3.000
 79D  C18  C19  C20  120.72  3.000
 79D  C22  O21  C20  119.04  3.000
 79D  N25  C23  O24  122.66  3.000
 79D  N25  C23  C18  116.29  3.000
 79D  O24  C23  C18  121.04  3.000
 79D  H26  N25  C23  119.32  3.000
 79D  H26  N25  C26  117.22  3.000
 79D  C23  N25  C26  123.45  3.000
 79D  H28  C27  H27  107.61  3.000
 79D  H28  C27  C28  109.46  3.000
 79D  H27  C27  C28  109.75  3.000
 79D  H28  C27  C26  109.12  3.000
 79D  H27  C27  C26  110.36  3.000
 79D  C28  C27  C26  110.49  3.000
 79D  C31  N29  C30  111.34  3.000
 79D  C30  N29  C28  111.39  3.000
 79D  C31  N29  C28  111.19  3.000
 79D  H32  C30  H31  107.69  3.000
 79D  H32  C30  H30  107.56  3.000
 79D  H31  C30  H30  107.88  3.000
 79D  H32  C30  N29  113.29  3.000
 79D  H31  C30  N29  110.14  3.000
 79D  H30  C30  N29  110.10  3.000
 79D  H34  C31  H33  106.60  3.000
 79D  H34  C31  C32  109.53  3.000
 79D  H33  C31  C32  108.95  3.000
 79D  H34  C31  N29  108.81  3.000
 79D  H33  C31  N29  111.34  3.000
 79D  C32  C31  N29  111.49  3.000
 79D  H36  C32  H35  107.46  3.000
 79D  H36  C32  C31  109.42  3.000
 79D  H35  C32  C31  109.50  3.000
 79D  H36  C32  C26  110.45  3.000
 79D  H35  C32  C26  109.60  3.000
 79D  C31  C32  C26  110.35  3.000
 79D  C34  N33  C13  115.94  3.000
 79D  H37  C34  C35  121.02  3.000
 79D  H37  C34  N33  116.60  3.000
 79D  C35  C34  N33  122.37  3.000
 79D  N36  C35  C34  124.99  3.000
 79D  N36  C35  C11  117.14  3.000
 79D  C34  C35  C11  117.67  3.000
 79D  C42  N36  C37  108.36  3.000
 79D  C42  N36  C35  120.74  3.000
 79D  C37  N36  C35  130.43  3.000
 79D  H38  C37  N38  126.09  3.000
 79D  H38  C37  N36  122.72  3.000
 79D  N38  C37  N36  111.18  3.000
 79D  C39  N38  C37  105.57  3.000
 79D  C42  C39  C40  129.45  3.000
 79D  C40  C39  N38  119.94  3.000
 79D  C42  C39  N38  110.61  3.000
 79D  N41  C40  C39  180.00  3.000
 79D  C39  C42  N36  104.27  3.000
 79D  C39  C42  C3   139.01  3.000
 79D  N36  C42  C3   116.66  3.000
 79D  H23  N14  C15  115.34  3.000
 79D  H23  N14  C13  113.01  3.000
 79D  C15  N14  C13  131.63  3.000
 79D  H19  C2   H18  105.96  3.000
 79D  H19  C2   C3   106.53  3.000
 79D  H18  C2   C3   110.97  3.000
 79D  H19  C2   C1   106.34  3.000
 79D  H18  C2   C1   112.03  3.000
 79D  C3   C2   C1   114.39  3.000
 79D  H11  C22  H10  109.02  3.000
 79D  H11  C22  H9   108.94  3.000
 79D  H10  C22  H9   108.98  3.000
 79D  H11  C22  O21  106.38  3.000
 79D  H10  C22  O21  111.70  3.000
 79D  H9   C22  O21  111.73  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
 79D  CONST_01  C34  N33  C13  N12     0.00   0.0  0
 79D  CONST_02  C34  C35  C11  N12     0.00   0.0  0
 79D  CONST_03  N36  C35  C11  N12   180.00   0.0  0
 79D  CONST_04  C35  C34  N33  C13     0.00   0.0  0
 79D  CONST_05  C35  C11  N12  C13     0.00   0.0  0
 79D  CONST_06  C18  C19  C20  C15     0.00   0.0  0
 79D  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 79D  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 79D  CONST_09  C20  C15  C16  C17     0.00   0.0  0
 79D  CONST_10  N33  C13  N12  C11     0.00   0.0  0
 79D  CONST_11  N33  C34  C35  C11     0.00   0.0  0
 79D  CONST_14  C19  C20  C15  C16     0.00   0.0  0
 79D  CONST_15  C19  C18  C17  C16     0.00   0.0  0
 79D  CONST_16  N36  C35  C34  N33   180.00   0.0  0
 79D  CONST_18  C42  N36  C35  C34   180.00   0.0  0
 79D  CONST_19  N38  C37  N36  C35   180.00   0.0  0
 79D  CONST_20  C39  C42  N36  C35   180.00   0.0  0
 79D  CONST_21  C39  N38  C37  N36     0.00   0.0  0
 79D  CONST_22  N38  C39  C42  N36     0.00   0.0  0
 79D  CONST_23  C39  C42  N36  C37     0.00   0.0  0
 79D  CONST_24  C42  C39  N38  C37     0.00   0.0  0
 79D  CONST_25  C42  N36  C37  N38     0.00   0.0  0
 79D  CONST_26  N14  C15  C16  C17   180.00   0.0  0
 79D  CONST_27  C23  C18  C19  C20   180.00   0.0  0
 79D  CONST_28  C40  C39  C42  C3      0.00   0.0  0
 79D  CONST_29  N14  C13  N12  C11   180.00   0.0  0
 79D  CONST_30  C19  C20  C15  N14   180.00   0.0  0
 79D  CONST_31  C34  N33  C13  N14   180.00   0.0  0
 79D  CONST_32  O21  C20  C15  C16   180.00   0.0  0
 79D  CONST_33  C23  C18  C17  C16   180.00   0.0  0
 79D  CONST_34  O21  C20  C19  C18   180.00   0.0  0
 79D  CONST_35  C40  C39  C42  N36   180.00   0.0  0
 79D  CONST_36  C40  C39  N38  C37   180.00   0.0  0
 79D  CONST_37  H37  C34  N33  C13   180.00   0.0  0
 79D  CONST_38  H25  C19  C20  C15   180.00   0.0  0
 79D  CONST_39  H8   C17  C16  C15   180.00   0.0  0
 79D  CONST_40  H24  C16  C15  C20   180.00   0.0  0
 79D  CONST_41  H38  C37  N36  C35     0.00   0.0  0
 79D  CONST_42  C18  C23  N25  C26   180.00   0.0  0
 79D  CONST_43  O24  C23  N25  C26     0.00   0.0  0
 79D  CONST_44  H26  N25  C23  C18     0.00   0.0  0
 79D  Var_01    N12  C11  N5   C6    -14.20  30.0  1
 79D  Var_02    C8   C9   C10  C6    -23.05  30.0  1
 79D  Var_03    C9   C8   C7   C6    -39.92  30.0  1
 79D  Var_04    C10  C9   C8   C7     39.33  30.0  1
 79D  Var_05    N29  C28  C27  C26   -57.14  30.0  1
 79D  Var_06    N29  C31  C32  C26    56.95  30.0  1
 79D  Var_07    C32  C31  N29  C28   -59.36  30.0  1
 79D  Var_08    C31  N29  C28  C27    59.35  30.0  1
 79D  Var_09    C15  N14  C13  N12  -176.91  30.0  2
 79D  Var_10    C20  C15  N14  C13  -179.38  30.0  2
 79D  Var_11    O24  C23  C18  C17  -155.88  30.0  2
 79D  Var_12    C19  C20  O21  C22     0.27  30.0  2
 79D  Var_13    H30  C30  N29  C28    58.36  30.0  3
 79D  Var_14    H9   C22  O21  C20   -61.96  30.0  3
 79D  Var_15    H15  C1   C2   C3    -64.48  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
 79D  chir_01  C6   N5   C10  C7   positiv
 79D  chir_02  C26  N25  C27  C32  negativ
 79D  chir_03  C3   N5   C42  C2   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
 79D  plan-1  C3   0.020
 79D  plan-1  C35  0.020
 79D  plan-1  N36  0.020
 79D  plan-1  C37  0.020
 79D  plan-1  N38  0.020
 79D  plan-1  C39  0.020
 79D  plan-1  C40  0.020
 79D  plan-1  N41  0.020
 79D  plan-1  C42  0.020
 79D  plan-1  H38  0.020
 79D  plan-2  N12  0.020
 79D  plan-2  C13  0.020
 79D  plan-2  N5   0.020
 79D  plan-2  C11  0.020
 79D  plan-2  N33  0.020
 79D  plan-2  C34  0.020
 79D  plan-2  C35  0.020
 79D  plan-2  N36  0.020
 79D  plan-2  H37  0.020
 79D  plan-2  N14  0.020
 79D  plan-3  C15  0.020
 79D  plan-3  C17  0.020
 79D  plan-3  C20  0.020
 79D  plan-3  C16  0.020
 79D  plan-3  C18  0.020
 79D  plan-3  C19  0.020
 79D  plan-3  O21  0.020
 79D  plan-3  C23  0.020
 79D  plan-3  H8   0.020
 79D  plan-3  H24  0.020
 79D  plan-3  H25  0.020
 79D  plan-3  N14  0.020
 79D  plan-4  C26  0.020
 79D  plan-4  C18  0.020
 79D  plan-4  C23  0.020
 79D  plan-4  O24  0.020
 79D  plan-4  N25  0.020
 79D  plan-4  H26  0.020

