# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 04:29:09 2021
#   Inital geometry file: a 228 line input string
#   Ligand name: 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
#
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
 DE6  DE6  1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine  ligand  98  46  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DE6
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
 DE6  C10  C  CH1   0  -0.190   -5.1601   5.7221  -18.4620
 DE6  C15  C  CH2   0  -0.457   -6.5749   5.2245  -18.7773
 DE6  C17  C  CH2   0  -0.431   -8.9250   4.8714  -17.9352
 DE6  C20  C  C     0   0.595   -9.1803   5.9998  -14.7315
 DE6  C22  C  CH1   0  -0.254   -8.5876   5.4736  -13.4197
 DE6  C26  C  CH2   0  -0.269   -8.0055   4.3044   -9.1078
 DE6  C01  C  CR16  0  -0.327    0.0765   8.1781  -16.6027
 DE6  C02  C  CR6   0   0.099   -1.2247   8.6613  -16.6593
 DE6  C03  C  CH2   0  -0.343   -1.6179   9.6949  -17.6832
 DE6  C05  C  C     0   0.554   -3.8198   9.9805  -18.7347
 DE6  C06  C  CH1   0  -0.200   -4.8729   9.3335  -19.6440
 DE6  C07  C  CH3   0  -0.654   -6.2482   9.9672  -19.4768
 DE6  C09  C  C     0   0.546   -5.1403   7.2495  -18.3780
 DE6  C12  C  C     0   0.515   -2.9024   5.4041  -19.4950
 DE6  C16  C  CH2   0  -0.422   -7.6112   5.6135  -17.7316
 DE6  C18  C  CH2   0  -0.303  -10.0070   5.2664  -16.9355
 DE6  C23  C  CH2   0  -0.443   -8.7116   6.4794  -12.2814
 DE6  C25  C  CH2   0  -0.438   -8.6393   4.6979  -10.4337
 DE6  C29  C  C     0   0.577   -6.7556   3.8816  -13.8337
 DE6  C31  C  CH1   0  -0.211   -5.2381   3.6925  -13.8793
 DE6  C32  C  CH2   0  -0.425   -4.8228   2.5723  -12.9196
 DE6  C33  C  CH2   0  -0.424   -3.3357   2.2529  -12.9879
 DE6  C34  C  CH2   0  -0.425   -2.9573   1.0807  -12.0920
 DE6  C35  C  CH2   0  -0.270   -1.4697   0.7665  -12.1391
 DE6  C38  C  C     0   0.594   -3.6024   5.4486  -14.4618
 DE6  C40  C  CH2   0  -0.703   -2.8735   6.6551  -13.8961
 DE6  C41  C  CR6   0   0.167   -1.8333   7.1947  -14.8298
 DE6  C42  C  CR16  0  -0.330   -2.1693   8.1612  -15.7673
 DE6  C43  C  CR16  0  -0.312   -0.5240   6.7216  -14.7850
 DE6  C44  C  CR16  0  -0.230    0.4266   7.2125  -15.6658
 DE6  N04  N  NH1   0  -0.640   -2.7271   9.2429  -18.4927
 DE6  N08  N  NH1   0  -0.645   -4.8940   7.8922  -19.5334
 DE6  N11  N  NH1   0  -0.650   -4.2519   5.1820  -19.4431
 DE6  N13  N  NH2   0  -0.860   -2.3810   6.0652  -18.4026
 DE6  N14  N  N     0  -0.707   -2.2547   5.0527  -20.5448
 DE6  N19  N  NH1   0  -0.629   -9.6122   5.0365  -15.5614
 DE6  N27  N  NH2   0  -0.800   -8.5777   3.0655   -8.6003
 DE6  N28  N  NH1   0  -0.635   -7.1957   5.1336  -13.6423
 DE6  N36  N  NH2   0  -0.801   -1.1480  -0.3644  -11.2807
 DE6  N37  N  NH1   0  -0.666   -4.5100   4.9121  -13.6141
 DE6  O21  O  O     0  -0.487   -9.2182   7.1927  -14.9891
 DE6  O30  O  O     0  -0.492   -7.4985   2.9175  -13.9507
 DE6  O39  O  O     0  -0.462   -3.4005   5.0105  -15.5811
 DE6  O45  O  O     0  -0.468   -5.3572   7.8305  -17.3274
 DE6  O46  O  O     0  -0.501   -3.9597  11.1324  -18.3481
 DE6  H1   H  HCH1  0   0.281   -4.9057   5.3626  -17.4613
 DE6  H2   H  HCH2  0   0.237   -6.8813   5.5825  -19.7661
 DE6  H3   H  HCH2  0   0.249   -6.5236   4.1333  -18.8436
 DE6  H4   H  HCH2  0   0.230   -9.3114   5.0621  -18.9410
 DE6  H5   H  HCH2  0   0.223   -8.7503   3.7924  -17.8727
 DE6  H6   H  HCH1  0   0.283   -9.1027   4.5514  -13.1459
 DE6  H7   H  HCH2  0   0.210   -6.9931   5.9077  -11.1066
 DE6  H8   H  HCH2  0   0.233   -8.2124   6.7921  -10.2302
 DE6  H9   H  HCH2  0   0.210   -6.9339   4.1457   -9.2603
 DE6  H10  H  HCH2  0   0.189   -8.0922   5.1475   -8.4067
 DE6  H11  H  HCR6  0   0.252    0.8201   8.5531  -17.2962
 DE6  H12  H  HCH2  0   0.254   -0.7562   9.9277  -18.3151
 DE6  H13  H  HCH2  0   0.262   -1.9084  10.6245  -17.1933
 DE6  H14  H  HCH1  0   0.295   -4.5292   9.5392  -20.6622
 DE6  H15  H  HCH3  0   0.237   -6.2133  11.0320  -19.6959
 DE6  H16  H  HCH3  0   0.234   -6.9446   9.5056  -20.1763
 DE6  H17  H  HCH3  0   0.236   -6.6339   9.8327  -18.4685
 DE6  H18  H  HCH2  0   0.217   -7.2149   5.3876  -16.7379
 DE6  H19  H  HCH2  0   0.232   -7.7918   6.6903  -17.7496
 DE6  H20  H  HCH2  0   0.245  -10.2564   6.3208  -17.0447
 DE6  H21  H  HCH2  0   0.253  -10.9169   4.6978  -17.1355
 DE6  H22  H  HCH2  0   0.243   -8.2601   7.4278  -12.5819
 DE6  H23  H  HCH2  0   0.244   -9.7740   6.6805  -12.1208
 DE6  H24  H  HCH2  0   0.216   -9.7230   4.7971  -10.3027
 DE6  H25  H  HCH2  0   0.218   -8.4880   3.8805  -11.1450
 DE6  H26  H  HCH1  0   0.296   -4.9944   3.3859  -14.8995
 DE6  H27  H  HCH2  0   0.231   -5.0939   2.8501  -11.8945
 DE6  H28  H  HCH2  0   0.249   -5.4004   1.6800  -13.1639
 DE6  H29  H  HCH2  0   0.221   -3.0576   2.0292  -14.0233
 DE6  H30  H  HCH2  0   0.216   -2.7520   3.1309  -12.6949
 DE6  H31  H  HCH2  0   0.214   -3.2469   1.3060  -11.0592
 DE6  H32  H  HCH2  0   0.216   -3.5204   0.1889  -12.3846
 DE6  H33  H  HCH2  0   0.212   -1.1940   0.5062  -13.1649
 DE6  H34  H  HCH2  0   0.186   -0.9070   1.6793  -11.8934
 DE6  H35  H  HCH2  0   0.298   -2.4269   6.3749  -12.9377
 DE6  H36  H  HCH2  0   0.303   -3.6188   7.4224  -13.6687
 DE6  H37  H  HCR6  0   0.252   -3.1932   8.5132  -15.8212
 DE6  H38  H  HCR6  0   0.248   -0.2481   5.9678  -14.0567
 DE6  H39  H  HCR6  0   0.255    1.4423   6.8405  -15.6285
 DE6  H40  H  HNH1  0   0.421   -2.7136   8.2679  -18.7694
 DE6  H41  H  HNH1  0   0.405   -4.7460   7.3508  -20.3694
 DE6  H42  H  HNH1  0   0.389   -4.6420   4.7651  -20.2730
 DE6  H43  H  HNH2  0   0.417   -2.7653   5.8598  -17.4874
 DE6  H44  H  HNH2  0   0.388   -1.3733   6.0857  -18.3708
 DE6  H45  H  H     0   0.317   -1.2640   5.2291  -20.4306
 DE6  H46  H  HNH1  0   0.394   -9.4842   4.0767  -15.2777
 DE6  H47  H  HNH2  0   0.345   -8.0999   2.7989   -7.7489
 DE6  H48  H  HNH2  0   0.337   -9.5392   3.2310   -8.3280
 DE6  H50  H  HNH1  0   0.403   -6.5231   5.8850  -13.6301
 DE6  H51  H  HNH2  0   0.345   -0.1637  -0.5842  -11.3641
 DE6  H52  H  HNH2  0   0.337   -1.2852  -0.0982  -10.3131
 DE6  H54  H  HNH1  0   0.409   -4.4930   5.2377  -12.6578
 DE6  C24  C  CH2   0  -0.430   -8.0757   6.0047  -10.9771

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
 DE6  N14  C12  double    1.283  0.020  1.283
 DE6  N11  C12  single    1.369  0.020  1.369
 DE6  N11  C10  single    1.442  0.020  1.442
 DE6  C12  N13  single    1.379  0.020  1.379
 DE6  N08  C06  single    1.446  0.020  1.446
 DE6  N08  C09  single    1.345  0.020  1.345
 DE6  C06  C07  single    1.524  0.020  1.524
 DE6  C06  C05  single    1.534  0.020  1.534
 DE6  C15  C10  single    1.533  0.020  1.533
 DE6  C15  C16  single    1.523  0.020  1.523
 DE6  N04  C05  single    1.340  0.020  1.340
 DE6  N04  C03  single    1.446  0.020  1.446
 DE6  C10  C09  single    1.530  0.020  1.530
 DE6  C05  O46  double    1.223  0.020  1.223
 DE6  C09  O45  double    1.220  0.020  1.220
 DE6  C17  C16  single    1.523  0.020  1.523
 DE6  C17  C18  single    1.525  0.020  1.525
 DE6  C03  C02  single    1.507  0.020  1.507
 DE6  C01  C02  single    1.389  0.020  1.389
 DE6  C01  C44  aromatic  1.390  0.020  1.390
 DE6  C02  C42  aromatic  1.392  0.020  1.392
 DE6  C18  N19  single    1.448  0.020  1.448
 DE6  C44  C43  aromatic  1.386  0.020  1.386
 DE6  C42  C41  aromatic  1.388  0.020  1.388
 DE6  O39  C38  double    1.219  0.020  1.219
 DE6  N19  C20  single    1.343  0.020  1.343
 DE6  C43  C41  single    1.393  0.020  1.393
 DE6  C41  C40  single    1.498  0.020  1.498
 DE6  O21  C20  double    1.221  0.020  1.221
 DE6  C20  C22  single    1.533  0.020  1.533
 DE6  C38  C40  single    1.519  0.020  1.519
 DE6  C38  N37  single    1.353  0.020  1.353
 DE6  O30  C29  double    1.223  0.020  1.223
 DE6  C29  C31  single    1.530  0.020  1.530
 DE6  C29  N28  single    1.341  0.020  1.341
 DE6  C31  N37  single    1.445  0.020  1.445
 DE6  C31  C32  single    1.532  0.020  1.532
 DE6  N28  C22  single    1.450  0.020  1.450
 DE6  C22  C23  single    1.524  0.020  1.524
 DE6  C32  C33  single    1.523  0.020  1.523
 DE6  C33  C34  single    1.523  0.020  1.523
 DE6  C23  C24  single    1.527  0.020  1.527
 DE6  C34  C35  single    1.521  0.020  1.521
 DE6  C24  C25  single    1.523  0.020  1.523
 DE6  C35  N36  single    1.456  0.020  1.456
 DE6  C25  C26  single    1.521  0.020  1.521
 DE6  C26  N27  single    1.456  0.020  1.456
 DE6  C10  H1   single    0.970  0.020  1.090
 DE6  C15  H2   single    0.970  0.020  1.090
 DE6  C15  H3   single    0.970  0.020  1.090
 DE6  C17  H4   single    0.970  0.020  1.090
 DE6  C17  H5   single    0.970  0.020  1.090
 DE6  C22  H6   single    0.970  0.020  1.090
 DE6  C24  H7   single    0.970  0.020  1.090
 DE6  C24  H8   single    0.970  0.020  1.090
 DE6  C26  H9   single    0.970  0.020  1.090
 DE6  C26  H10  single    0.970  0.020  1.090
 DE6  C01  H11  single    0.930  0.020  1.080
 DE6  C03  H12  single    0.970  0.020  1.090
 DE6  C03  H13  single    0.970  0.020  1.090
 DE6  C06  H14  single    0.970  0.020  1.090
 DE6  C07  H15  single    0.970  0.020  1.090
 DE6  C07  H16  single    0.970  0.020  1.090
 DE6  C07  H17  single    0.970  0.020  1.090
 DE6  C16  H18  single    0.970  0.020  1.090
 DE6  C16  H19  single    0.970  0.020  1.090
 DE6  C18  H20  single    0.970  0.020  1.090
 DE6  C18  H21  single    0.970  0.020  1.090
 DE6  C23  H22  single    0.970  0.020  1.090
 DE6  C23  H23  single    0.970  0.020  1.090
 DE6  C25  H24  single    0.970  0.020  1.090
 DE6  C25  H25  single    0.970  0.020  1.090
 DE6  C31  H26  single    0.970  0.020  1.090
 DE6  C32  H27  single    0.970  0.020  1.090
 DE6  C32  H28  single    0.970  0.020  1.090
 DE6  C33  H29  single    0.970  0.020  1.090
 DE6  C33  H30  single    0.970  0.020  1.090
 DE6  C34  H31  single    0.970  0.020  1.090
 DE6  C34  H32  single    0.970  0.020  1.090
 DE6  C35  H33  single    0.970  0.020  1.090
 DE6  C35  H34  single    0.970  0.020  1.090
 DE6  C40  H35  single    0.970  0.020  1.090
 DE6  C40  H36  single    0.970  0.020  1.090
 DE6  C42  H37  single    0.930  0.020  1.080
 DE6  C43  H38  single    0.930  0.020  1.080
 DE6  C44  H39  single    0.930  0.020  1.080
 DE6  N04  H40  single    0.860  0.020  1.020
 DE6  N08  H41  single    0.860  0.020  1.020
 DE6  N11  H42  single    0.860  0.020  1.020
 DE6  N13  H43  single    0.890  0.020  1.040
 DE6  N13  H44  single    0.890  0.020  1.040
 DE6  N14  H45  single    0.890  0.020  1.040
 DE6  N19  H46  single    0.860  0.020  1.020
 DE6  N27  H47  single    0.890  0.020  1.040
 DE6  N27  H48  single    0.890  0.020  1.040
 DE6  N28  H50  single    0.860  0.020  1.020
 DE6  N36  H51  single    0.890  0.020  1.040
 DE6  N36  H52  single    0.890  0.020  1.040
 DE6  N37  H54  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
 DE6  H1   C10  N11  110.68  3.000
 DE6  H1   C10  C09  105.97  3.000
 DE6  N11  C10  C09  113.78  3.000
 DE6  H1   C10  C15  107.24  3.000
 DE6  C09  C10  C15  110.33  3.000
 DE6  N11  C10  C15  108.65  3.000
 DE6  H3   C15  H2   106.52  3.000
 DE6  H3   C15  C16  109.16  3.000
 DE6  H2   C15  C16  110.24  3.000
 DE6  H3   C15  C10  107.04  3.000
 DE6  H2   C15  C10  109.75  3.000
 DE6  C16  C15  C10  113.83  3.000
 DE6  H5   C17  H4   106.29  3.000
 DE6  H5   C17  C18  109.33  3.000
 DE6  H4   C17  C18  107.87  3.000
 DE6  H5   C17  C16  109.58  3.000
 DE6  H4   C17  C16  110.04  3.000
 DE6  C18  C17  C16  113.47  3.000
 DE6  O21  C20  N19  124.09  3.000
 DE6  O21  C20  C22  121.87  3.000
 DE6  N19  C20  C22  114.02  3.000
 DE6  H6   C22  N28  107.06  3.000
 DE6  H6   C22  C23  109.39  3.000
 DE6  N28  C22  C23  110.34  3.000
 DE6  H6   C22  C20  108.81  3.000
 DE6  C23  C22  C20  112.41  3.000
 DE6  N28  C22  C20  108.68  3.000
 DE6  H10  C26  H9   106.10  3.000
 DE6  H10  C26  N27  113.52  3.000
 DE6  H9   C26  N27  108.07  3.000
 DE6  H10  C26  C25  108.93  3.000
 DE6  H9   C26  C25  108.91  3.000
 DE6  N27  C26  C25  111.11  3.000
 DE6  H11  C01  C44  119.92  3.000
 DE6  H11  C01  C02  119.75  3.000
 DE6  C44  C01  C02  120.33  3.000
 DE6  C42  C02  C03  120.31  3.000
 DE6  C42  C02  C01  118.98  3.000
 DE6  C03  C02  C01  120.70  3.000
 DE6  H13  C03  H12  106.75  3.000
 DE6  H13  C03  N04  108.28  3.000
 DE6  H12  C03  N04  110.34  3.000
 DE6  H13  C03  C02  110.43  3.000
 DE6  H12  C03  C02  109.45  3.000
 DE6  N04  C03  C02  111.48  3.000
 DE6  O46  C05  N04  123.67  3.000
 DE6  O46  C05  C06  120.40  3.000
 DE6  N04  C05  C06  115.75  3.000
 DE6  H14  C06  N08  105.26  3.000
 DE6  H14  C06  C07  107.91  3.000
 DE6  N08  C06  C07  113.14  3.000
 DE6  H14  C06  C05  104.87  3.000
 DE6  C07  C06  C05  112.28  3.000
 DE6  N08  C06  C05  112.65  3.000
 DE6  H17  C07  H16  108.42  3.000
 DE6  H17  C07  H15  108.61  3.000
 DE6  H16  C07  H15  107.81  3.000
 DE6  H17  C07  C06  111.74  3.000
 DE6  H16  C07  C06  109.29  3.000
 DE6  H15  C07  C06  110.86  3.000
 DE6  O45  C09  N08  123.01  3.000
 DE6  O45  C09  C10  121.36  3.000
 DE6  N08  C09  C10  115.61  3.000
 DE6  N14  C12  N13  126.07  3.000
 DE6  N13  C12  N11  114.87  3.000
 DE6  N14  C12  N11  118.98  3.000
 DE6  H19  C16  H18  106.18  3.000
 DE6  H19  C16  C17  109.61  3.000
 DE6  H18  C16  C17  109.48  3.000
 DE6  H19  C16  C15  110.68  3.000
 DE6  H18  C16  C15  108.95  3.000
 DE6  C17  C16  C15  111.77  3.000
 DE6  H21  C18  H20  107.16  3.000
 DE6  H21  C18  N19  108.57  3.000
 DE6  H20  C18  N19  108.14  3.000
 DE6  H21  C18  C17  109.66  3.000
 DE6  H20  C18  C17  110.33  3.000
 DE6  N19  C18  C17  112.80  3.000
 DE6  H23  C23  H22  106.40  3.000
 DE6  H23  C23  C24  109.66  3.000
 DE6  H22  C23  C24  109.43  3.000
 DE6  H23  C23  C22  108.07  3.000
 DE6  H22  C23  C22  109.50  3.000
 DE6  C24  C23  C22  113.52  3.000
 DE6  H25  C25  H24  106.38  3.000
 DE6  H25  C25  C26  108.41  3.000
 DE6  H24  C25  C26  109.33  3.000
 DE6  H25  C25  C24  110.97  3.000
 DE6  H24  C25  C24  109.32  3.000
 DE6  C26  C25  C24  112.25  3.000
 DE6  O30  C29  N28  123.40  3.000
 DE6  N28  C29  C31  116.44  3.000
 DE6  O30  C29  C31  120.16  3.000
 DE6  H26  C31  N37  107.20  3.000
 DE6  H26  C31  C32  108.61  3.000
 DE6  N37  C31  C32  111.44  3.000
 DE6  H26  C31  C29  106.48  3.000
 DE6  C32  C31  C29  109.90  3.000
 DE6  N37  C31  C29  112.96  3.000
 DE6  H28  C32  H27  106.61  3.000
 DE6  H28  C32  C33  109.61  3.000
 DE6  H27  C32  C33  109.68  3.000
 DE6  H28  C32  C31  108.32  3.000
 DE6  H27  C32  C31  109.48  3.000
 DE6  C33  C32  C31  112.95  3.000
 DE6  H30  C33  H29  106.36  3.000
 DE6  H30  C33  C34  109.12  3.000
 DE6  H29  C33  C34  109.62  3.000
 DE6  H30  C33  C32  109.92  3.000
 DE6  H29  C33  C32  109.47  3.000
 DE6  C34  C33  C32  112.20  3.000
 DE6  H32  C34  H31  106.46  3.000
 DE6  H32  C34  C35  109.07  3.000
 DE6  H31  C34  C35  109.27  3.000
 DE6  H32  C34  C33  110.00  3.000
 DE6  H31  C34  C33  109.29  3.000
 DE6  C35  C34  C33  112.56  3.000
 DE6  H34  C35  H33  106.14  3.000
 DE6  H34  C35  N36  113.56  3.000
 DE6  H33  C35  N36  108.21  3.000
 DE6  H34  C35  C34  108.78  3.000
 DE6  H33  C35  C34  108.96  3.000
 DE6  N36  C35  C34  110.99  3.000
 DE6  O39  C38  N37  122.96  3.000
 DE6  N37  C38  C40  113.80  3.000
 DE6  O39  C38  C40  123.24  3.000
 DE6  H36  C40  H35  106.01  3.000
 DE6  H36  C40  C41  110.49  3.000
 DE6  H35  C40  C41  110.78  3.000
 DE6  H36  C40  C38  107.93  3.000
 DE6  H35  C40  C38  108.59  3.000
 DE6  C41  C40  C38  112.77  3.000
 DE6  C43  C41  C42  119.07  3.000
 DE6  C43  C41  C40  120.68  3.000
 DE6  C42  C41  C40  120.24  3.000
 DE6  H37  C42  C41  119.24  3.000
 DE6  H37  C42  C02  119.49  3.000
 DE6  C41  C42  C02  121.25  3.000
 DE6  H38  C43  C44  119.93  3.000
 DE6  H38  C43  C41  119.81  3.000
 DE6  C44  C43  C41  120.26  3.000
 DE6  H39  C44  C43  120.00  3.000
 DE6  H39  C44  C01  119.89  3.000
 DE6  C43  C44  C01  120.11  3.000
 DE6  H40  N04  C05  119.40  3.000
 DE6  H40  N04  C03  116.32  3.000
 DE6  C05  N04  C03  123.68  3.000
 DE6  H41  N08  C09  118.90  3.000
 DE6  H41  N08  C06  118.05  3.000
 DE6  C09  N08  C06  123.01  3.000
 DE6  H42  N11  C12  114.69  3.000
 DE6  H42  N11  C10  118.15  3.000
 DE6  C12  N11  C10  125.87  3.000
 DE6  H44  N13  H43  110.77  3.000
 DE6  H44  N13  C12  114.36  3.000
 DE6  H43  N13  C12  118.34  3.000
 DE6  H45  N14  C12  110.73  3.000
 DE6  H46  N19  C18  116.90  3.000
 DE6  H46  N19  C20  117.89  3.000
 DE6  C18  N19  C20  124.07  3.000
 DE6  H48  N27  H47  105.37  3.000
 DE6  H48  N27  C26  109.13  3.000
 DE6  H47  N27  C26  109.38  3.000
 DE6  H50  N28  C29  118.58  3.000
 DE6  H50  N28  C22  117.62  3.000
 DE6  C29  N28  C22  123.78  3.000
 DE6  H52  N36  H51  105.52  3.000
 DE6  H52  N36  C35  109.22  3.000
 DE6  H51  N36  C35  109.58  3.000
 DE6  H54  N37  C38  117.00  3.000
 DE6  H54  N37  C31  117.01  3.000
 DE6  C38  N37  C31  123.90  3.000
 DE6  H8   C24  H7   105.56  3.000
 DE6  H8   C24  C25  109.13  3.000
 DE6  H7   C24  C25  109.39  3.000
 DE6  H8   C24  C23  107.91  3.000
 DE6  H7   C24  C23  109.78  3.000
 DE6  C25  C24  C23  114.66  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
 DE6  CONST_01  C41  C42  C02  C01     0.00   0.0  0
 DE6  CONST_02  C41  C43  C44  C01     0.00   0.0  0
 DE6  CONST_03  C43  C44  C01  C02     0.00   0.0  0
 DE6  CONST_04  C43  C41  C42  C02     0.00   0.0  0
 DE6  CONST_05  C44  C01  C02  C42     0.00   0.0  0
 DE6  CONST_06  C44  C43  C41  C42     0.00   0.0  0
 DE6  CONST_07  C06  N08  C09  C10   180.00   0.0  0
 DE6  CONST_08  C18  N19  C20  C22   180.00   0.0  0
 DE6  CONST_09  C31  C29  N28  C22   180.00   0.0  0
 DE6  CONST_10  C06  C05  N04  C03   180.00   0.0  0
 DE6  CONST_11  C40  C38  N37  C31   180.00   0.0  0
 DE6  CONST_12  O30  C29  N28  C22     0.00   0.0  0
 DE6  CONST_13  O46  C05  N04  C03     0.00   0.0  0
 DE6  CONST_14  O45  C09  N08  C06     0.00   0.0  0
 DE6  CONST_15  O21  C20  N19  C18     0.00   0.0  0
 DE6  CONST_16  O39  C38  N37  C31     0.00   0.0  0
 DE6  CONST_17  H37  C42  C02  C01   180.00   0.0  0
 DE6  CONST_18  H38  C43  C44  C01   180.00   0.0  0
 DE6  CONST_19  H39  C44  C01  C02   180.00   0.0  0
 DE6  CONST_20  H11  C01  C02  C03     0.00   0.0  0
 DE6  CONST_21  H41  N08  C09  C10     0.00   0.0  0
 DE6  CONST_22  H46  N19  C20  C22     0.00   0.0  0
 DE6  CONST_23  H40  N04  C05  C06     0.00   0.0  0
 DE6  CONST_24  H50  N28  C29  C31     0.00   0.0  0
 DE6  CONST_25  H54  N37  C38  C40     0.00   0.0  0
 DE6  CONST_26  N14  C12  N11  C10   180.00   0.0  0
 DE6  CONST_27  N13  C12  N11  C10     0.00   0.0  0
 DE6  CONST_28  H45  N14  C12  N11   180.00   0.0  0
 DE6  CONST_30  H44  N13  C12  N11   180.00   0.0  0
 DE6  CONST_31  H42  N11  C12  N13   180.00   0.0  0
 DE6  Var_01    C17  C16  C15  C10  -168.52  30.0  1
 DE6  Var_02    C18  C17  C16  C15  -178.09  30.0  1
 DE6  Var_03    C20  N19  C18  C17   100.99  30.0  1
 DE6  Var_04    N04  C03  C02  C01   123.86  30.0  1
 DE6  Var_05    C05  N04  C03  C02   131.16  30.0  1
 DE6  Var_06    N19  C18  C17  C16   -58.72  30.0  1
 DE6  Var_07    C42  C41  C40  C38    89.31  30.0  1
 DE6  Var_08    N37  C38  C40  C41   177.53  30.0  1
 DE6  Var_09    C25  C24  C23  C22   -58.44  30.0  3
 DE6  Var_10    C34  C33  C32  C31  -176.45  30.0  3
 DE6  Var_11    N27  C26  C25  C24   179.02  30.0  3
 DE6  Var_12    C23  C24  C25  C26  -177.80  30.0  2
 DE6  Var_13    C35  C34  C33  C32  -179.21  30.0  3
 DE6  Var_14    N36  C35  C34  C33  -179.53  30.0  3
 DE6  Var_15    H47  N27  C26  C25   176.59  30.0  3
 DE6  Var_16    H51  N36  C35  C34   177.15  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
 DE6  chir_01  C10  N11  C15  C09  positiv
 DE6  chir_02  C22  C20  N28  C23  negativ
 DE6  chir_03  C06  N08  C07  C05  negativ
 DE6  chir_04  C31  C29  N37  C32  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
 DE6  plan-1  C01  0.020
 DE6  plan-1  C02  0.020
 DE6  plan-1  C03  0.020
 DE6  plan-1  C40  0.020
 DE6  plan-1  C41  0.020
 DE6  plan-1  C42  0.020
 DE6  plan-1  C43  0.020
 DE6  plan-1  C44  0.020
 DE6  plan-1  H11  0.020
 DE6  plan-1  H37  0.020
 DE6  plan-1  H38  0.020
 DE6  plan-1  H39  0.020
 DE6  plan-2  C10  0.020
 DE6  plan-2  C12  0.020
 DE6  plan-2  N11  0.020
 DE6  plan-2  N13  0.020
 DE6  plan-2  N14  0.020
 DE6  plan-2  H42  0.020
 DE6  plan-2  H43  0.020
 DE6  plan-2  H44  0.020
 DE6  plan-2  H45  0.020
 DE6  plan-3  C20  0.020
 DE6  plan-3  C22  0.020
 DE6  plan-3  C18  0.020
 DE6  plan-3  N19  0.020
 DE6  plan-3  O21  0.020
 DE6  plan-3  H46  0.020
 DE6  plan-4  C03  0.020
 DE6  plan-4  C05  0.020
 DE6  plan-4  C06  0.020
 DE6  plan-4  N04  0.020
 DE6  plan-4  O46  0.020
 DE6  plan-4  H40  0.020
 DE6  plan-5  C10  0.020
 DE6  plan-5  C06  0.020
 DE6  plan-5  C09  0.020
 DE6  plan-5  N08  0.020
 DE6  plan-5  O45  0.020
 DE6  plan-5  H41  0.020
 DE6  plan-6  C22  0.020
 DE6  plan-6  C29  0.020
 DE6  plan-6  C31  0.020
 DE6  plan-6  N28  0.020
 DE6  plan-6  O30  0.020
 DE6  plan-6  H50  0.020
 DE6  plan-7  C31  0.020
 DE6  plan-7  C38  0.020
 DE6  plan-7  C40  0.020
 DE6  plan-7  N37  0.020
 DE6  plan-7  O39  0.020
 DE6  plan-7  H54  0.020

