# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 00:50:46 2020
#   Inital geometry file: a 257 line input string
#   Ligand name: methyl (~{E},2~{S},3~{S})-2-[(4~{S},6~{Z},8~{E},10~{E},18~{S},20~{Z},22~{E},24~{E})-18-[(~{E},2~{S},3~{S})-1-methoxy-2-methyl-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-2-methyl-3-oxidanyl-hex-4-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@](C)([C@@H](O)\C=C\C)[C@@H]1C/C=C\C=C\C=C\c2occ(n2)C(=O)O[C@@H](C/C=C\C=C\C=C\c3occ(n3)C(=O)O1)[C@](C)([C@@H](O)\C=C\C)C(=O)OC
#
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
 DKN  DKN  'methyl (~{E},2~{S},3~{S})-2-[(4~{S},6~{Z},8~{E},10~{E},18~{S},20~{Z},22~{E},24~{E})-18-[(~{E},2~{S},3~{S})-1-methoxy-2-methyl-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-2-methyl-3-oxidanyl-hex-4-enoate'  ligand  100  54  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DKN
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
 DKN  CAB  C  CR15  0   0.009   -4.8616  -4.1961   2.0053
 DKN  CAC  C  CR5   0   0.012   -4.5032  -3.0023   1.4741
 DKN  CAE  C  CR5   0   0.524   -2.7358  -4.1429   1.6826
 DKN  CAF  C  C1    0  -0.405   -1.3876  -4.6474   1.7499
 DKN  CAG  C  C1    0  -0.197   -0.3454  -3.8787   1.3857
 DKN  CAH  C  C1    0  -0.237    1.0388  -4.2548   1.4677
 DKN  CAI  C  C1    0  -0.252    2.0135  -3.3857   1.1309
 DKN  CAJ  C  C1    0  -0.269    3.4300  -3.6406   1.2314
 DKN  CAK  C  C1    0  -0.181    4.3689  -2.7275   0.9422
 DKN  CAL  C  CH2   0  -0.518    4.0676  -1.3262   0.5010
 DKN  CAM  C  CH1   0   0.041    5.2850  -0.4121   0.3435
 DKN  CAO  C  CT    0  -0.262    6.0144  -0.4410  -1.0275
 DKN  CAP  C  CH1   0   0.009    6.4649  -1.8929  -1.4041
 DKN  CAQ  C  CH3   0  -0.689    5.1400   0.1508  -2.1326
 DKN  CAR  C  C     0   0.644    7.2974   0.3820  -0.9040
 DKN  CAS  C  C1    0  -0.267    7.4790  -1.8841  -2.5136
 DKN  CAU  C  C1    0  -0.199    8.7303  -2.3117  -2.3815
 DKN  CAV  C  CH3   0  -0.710    9.7518  -2.3202  -3.4684
 DKN  CAW  C  C     0   0.520    5.3794   1.8337   1.2378
 DKN  CAX  C  CR5   0   0.012    4.4994   2.9748   1.5202
 DKN  CBA  C  CR5   0   0.524    2.7325   4.1146   1.7380
 DKN  CBC  C  CR15  0   0.009    4.8575   4.1616   2.0668
 DKN  CBD  C  C1    0  -0.404    1.3845   4.6195   1.8074
 DKN  CBE  C  C1    0  -0.197    0.3424   3.8526   1.4390
 DKN  CBF  C  C1    0  -0.237   -1.0417   4.2292   1.5190
 DKN  CBG  C  C1    0  -0.252   -2.0159   3.3623   1.1753
 DKN  CBH  C  C1    0  -0.269   -3.4326   3.6177   1.2718
 DKN  CBI  C  C1    0  -0.181   -4.3710   2.7082   0.9698
 DKN  CBJ  C  CH2   0  -0.518   -4.0691   1.3114   0.5155
 DKN  CBK  C  CH1   0   0.041   -5.2867   0.4003   0.3431
 DKN  CBM  C  CT    0  -0.262   -6.0130   0.4478  -1.0292
 DKN  CBN  C  CH1   0   0.009   -6.4541   1.9061  -1.3931
 DKN  CBO  C  CH3   0  -0.688   -5.1390  -0.1380  -2.1379
 DKN  CBP  C  C     0   0.644   -7.3016  -0.3682  -0.9171
 DKN  CBR  C  C1    0  -0.266   -7.4671   1.9134  -2.5037
 DKN  CBS  C  C1    0  -0.199   -8.7150   2.3499  -2.3689
 DKN  CBT  C  CH3   0  -0.710   -9.7359   2.3752  -3.4561
 DKN  CBU  C  C     0   0.519   -5.3836  -1.8586   1.2037
 DKN  CBY  C  CH3   0  -0.423    9.3802   0.5098   0.1782
 DKN  CCB  C  CH3   0  -0.423   -9.3859  -0.4950   0.1625
 DKN  NAD  N  N     0  -0.433   -3.1472  -2.9896   1.2705
 DKN  NAZ  N  N     0  -0.433    3.1440   2.9660   1.3129
 DKN  OAA  O  O     0  -0.404   -3.7413  -4.9256   2.1330
 DKN  OAN  O  O2    0  -0.469    4.7428   0.9088   0.5428
 DKN  OAT  O  OH1   0  -0.644    5.3699  -2.7126  -1.7355
 DKN  OAY  O  O     0  -0.434    6.5228   1.7703   1.6159
 DKN  OBB  O  O     0  -0.404    3.7377   4.8908   2.2002
 DKN  OBL  O  O2    0  -0.469   -4.7447  -0.9228   0.5260
 DKN  OBQ  O  OH1   0  -0.645   -5.3539   2.7222  -1.7157
 DKN  OBV  O  O     0  -0.435   -6.5292  -1.8019   1.5765
 DKN  OBW  O  O     0  -0.440    7.5408   1.3734  -1.5441
 DKN  OBX  O  O2    0  -0.445    8.1313  -0.1441  -0.0240
 DKN  OBZ  O  O     0  -0.440   -7.5514  -1.3497  -1.5699
 DKN  OCA  O  O2    0  -0.445   -8.1324   0.1527  -0.0312
 DKN  HAB  H  HCR5  0   0.317   -5.7950  -4.6371   2.3127
 DKN  HAF  H  H     0   0.284   -1.2455  -5.6528   2.1283
 DKN  HAG  H  H     0   0.269   -0.5504  -2.8770   1.0188
 DKN  HAH  H  H     0   0.258    1.2887  -5.2464   1.8330
 DKN  HAI  H  H     0   0.265    1.7074  -2.4076   0.7717
 DKN  HAJ  H  H     0   0.249    3.7397  -4.6209   1.5770
 DKN  HAK  H  H     0   0.250    5.4069  -3.0082   1.0816
 DKN  HAM  H  HCH2  0   0.270    3.4679  -1.3300  -0.4111
 DKN  HAL  H  HCH2  0   0.274    3.4374  -0.8600   1.2639
 DKN  HAN  H  HCH1  0   0.280    5.9971  -0.6294   1.1444
 DKN  HAP  H  HCH1  0   0.258    6.9209  -2.3528  -0.5233
 DKN  HAQ  H  HCH3  0   0.244    4.1925  -0.3798  -2.2216
 DKN  HAS  H  HCH3  0   0.258    4.9044   1.1964  -1.9499
 DKN  HAR  H  HCH3  0   0.252    5.6348   0.1026  -3.1025
 DKN  HAT  H  H     0   0.252    7.1445  -1.5152  -3.4812
 DKN  HAU  H  H     0   0.241    9.0594  -2.6799  -1.4133
 DKN  HAV  H  HCH3  0   0.241   10.6191  -1.7184  -3.1886
 DKN  HAW  H  HCH3  0   0.242   10.1222  -3.3317  -3.6472
 DKN  HAX  H  HCH3  0   0.238    9.3553  -1.9308  -4.4057
 DKN  HBC  H  HCR5  0   0.317    5.7907   4.5984   2.3809
 DKN  HBD  H  H     0   0.284    1.2426   5.6236   2.1892
 DKN  HBE  H  H     0   0.269    0.5476   2.8518   1.0698
 DKN  HBF  H  H     0   0.258   -1.2920   5.2199   1.8867
 DKN  HBG  H  H     0   0.265   -1.7093   2.3854   0.8133
 DKN  HBH  H  H     0   0.249   -3.7431   4.5955   1.6240
 DKN  HBI  H  H     0   0.250   -5.4093   2.9886   1.1070
 DKN  HBJ  H  HCH2  0   0.269   -3.4661   1.3241  -0.3945
 DKN  HBK  H  HCH2  0   0.274   -3.4423   0.8367   1.2759
 DKN  HBL  H  HCH1  0   0.281   -6.0004   0.6072   1.1451
 DKN  HBN  H  HCH1  0   0.258   -6.9085   2.3608  -0.5089
 DKN  HBO  H  HCH3  0   0.243   -4.1840   0.3815  -2.2116
 DKN  HBP  H  HCH3  0   0.258   -4.9185  -1.1895  -1.9708
 DKN  HBQ  H  HCH3  0   0.252   -5.6256  -0.0677  -3.1106
 DKN  HBR  H  H     0   0.252   -7.1346   1.5499  -3.4740
 DKN  HBS  H  H     0   0.241   -9.0417   2.7129  -1.3979
 DKN  HBV  H  HCH3  0   0.242  -10.0967   3.3912  -3.6285
 DKN  HBT  H  HCH3  0   0.238   -9.3428   1.9881  -4.3958
 DKN  HBU  H  HCH3  0   0.241  -10.6090   1.7799  -3.1804
 DKN  HB0  H  HCH3  0   0.249    9.8864  -0.0477   0.9606
 DKN  HBY  H  HCH3  0   0.235    9.9866   0.4904  -0.7275
 DKN  HBZ  H  HCH3  0   0.239    9.2421   1.5413   0.4995
 DKN  HCD  H  HCH3  0   0.235   -9.9891  -0.4673  -0.7452
 DKN  HCB  H  HCH3  0   0.239   -9.2548  -1.5291   0.4784
 DKN  HCC  H  HCH3  0   0.249   -9.8917   0.0610   0.9462
 DKN  HCE  H  HOH1  0   0.453    5.0377  -2.4650  -2.6052
 DKN  HCF  H  HOH1  0   0.454   -5.0192   2.4774  -2.5853

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
 DKN  CCB  OCA  single    1.424  0.020  1.424
 DKN  OCA  CBP  single    1.321  0.020  1.321
 DKN  CBP  OBZ  double    1.205  0.020  1.205
 DKN  CBP  CBM  single    1.529  0.020  1.529
 DKN  CBT  CBS  single    1.492  0.020  1.492
 DKN  CBO  CBM  single    1.529  0.020  1.529
 DKN  CBR  CBS  double    1.329  0.020  1.329
 DKN  CBR  CBN  single    1.503  0.020  1.503
 DKN  CBM  CBN  single    1.566  0.020  1.566
 DKN  CBM  CBK  single    1.553  0.020  1.553
 DKN  CBN  OBQ  single    1.407  0.020  1.407
 DKN  CBY  OBX  single    1.424  0.020  1.424
 DKN  CBJ  CBK  single    1.530  0.020  1.530
 DKN  CBJ  CBI  single    1.500  0.020  1.500
 DKN  CBK  OBL  single    1.442  0.020  1.442
 DKN  OBL  CBU  single    1.320  0.020  1.320
 DKN  CAQ  CAO  single    1.528  0.020  1.528
 DKN  CAB  OAA  aromatic  1.343  0.020  1.343
 DKN  CAB  CAC  aromatic  1.355  0.020  1.355
 DKN  OBX  CAR  single    1.322  0.020  1.322
 DKN  CBI  CBH  double    1.341  0.020  1.341
 DKN  OAA  CAE  aromatic  1.351  0.020  1.351
 DKN  OAT  CAP  single    1.407  0.020  1.407
 DKN  CBU  CAC  single    1.468  0.020  1.468
 DKN  CBU  OBV  double    1.206  0.020  1.206
 DKN  OBB  CBC  aromatic  1.343  0.020  1.343
 DKN  OBB  CBA  aromatic  1.351  0.020  1.351
 DKN  CAC  NAD  aromatic  1.371  0.020  1.371
 DKN  CAR  CAO  single    1.529  0.020  1.529
 DKN  CAR  OBW  double    1.205  0.020  1.205
 DKN  CBC  CAX  aromatic  1.355  0.020  1.355
 DKN  CBG  CBH  single    1.443  0.020  1.443
 DKN  CBG  CBF  double    1.349  0.020  1.349
 DKN  CAO  CAP  single    1.566  0.020  1.566
 DKN  CAO  CAM  single    1.553  0.020  1.553
 DKN  CAP  CAS  single    1.503  0.020  1.503
 DKN  CBE  CBF  single    1.437  0.020  1.437
 DKN  CBE  CBD  double    1.345  0.020  1.345
 DKN  CAE  NAD  aromatic  1.292  0.020  1.292
 DKN  CAE  CAF  single    1.441  0.020  1.441
 DKN  OAN  CAM  single    1.442  0.020  1.442
 DKN  OAN  CAW  single    1.320  0.020  1.320
 DKN  CBA  CBD  single    1.441  0.020  1.441
 DKN  CBA  NAZ  aromatic  1.292  0.020  1.292
 DKN  CAM  CAL  single    1.530  0.020  1.530
 DKN  CAX  CAW  single    1.468  0.020  1.468
 DKN  CAX  NAZ  aromatic  1.371  0.020  1.371
 DKN  CAG  CAF  double    1.345  0.020  1.345
 DKN  CAG  CAH  single    1.437  0.020  1.437
 DKN  CAL  CAK  single    1.500  0.020  1.500
 DKN  CAS  CAU  double    1.329  0.020  1.329
 DKN  CAW  OAY  double    1.206  0.020  1.206
 DKN  CAI  CAH  double    1.349  0.020  1.349
 DKN  CAI  CAJ  single    1.443  0.020  1.443
 DKN  CAU  CAV  single    1.492  0.020  1.492
 DKN  CAK  CAJ  double    1.341  0.020  1.341
 DKN  CAB  HAB  single    0.930  0.020  1.080
 DKN  CAF  HAF  single    0.930  0.020  1.080
 DKN  CAG  HAG  single    0.930  0.020  1.080
 DKN  CAH  HAH  single    0.930  0.020  1.080
 DKN  CAI  HAI  single    0.930  0.020  1.080
 DKN  CAJ  HAJ  single    0.930  0.020  1.080
 DKN  CAK  HAK  single    0.930  0.020  1.080
 DKN  CAL  HAM  single    0.970  0.020  1.090
 DKN  CAL  HAL  single    0.970  0.020  1.090
 DKN  CAM  HAN  single    0.970  0.020  1.090
 DKN  CAP  HAP  single    0.970  0.020  1.090
 DKN  CAQ  HAQ  single    0.970  0.020  1.090
 DKN  CAQ  HAS  single    0.970  0.020  1.090
 DKN  CAQ  HAR  single    0.970  0.020  1.090
 DKN  CAS  HAT  single    0.930  0.020  1.080
 DKN  CAU  HAU  single    0.930  0.020  1.080
 DKN  CAV  HAV  single    0.970  0.020  1.090
 DKN  CAV  HAW  single    0.970  0.020  1.090
 DKN  CAV  HAX  single    0.970  0.020  1.090
 DKN  CBC  HBC  single    0.930  0.020  1.080
 DKN  CBD  HBD  single    0.930  0.020  1.080
 DKN  CBE  HBE  single    0.930  0.020  1.080
 DKN  CBF  HBF  single    0.930  0.020  1.080
 DKN  CBG  HBG  single    0.930  0.020  1.080
 DKN  CBH  HBH  single    0.930  0.020  1.080
 DKN  CBI  HBI  single    0.930  0.020  1.080
 DKN  CBJ  HBJ  single    0.970  0.020  1.090
 DKN  CBJ  HBK  single    0.970  0.020  1.090
 DKN  CBK  HBL  single    0.970  0.020  1.090
 DKN  CBN  HBN  single    0.970  0.020  1.090
 DKN  CBO  HBO  single    0.970  0.020  1.090
 DKN  CBO  HBP  single    0.970  0.020  1.090
 DKN  CBO  HBQ  single    0.970  0.020  1.090
 DKN  CBR  HBR  single    0.930  0.020  1.080
 DKN  CBS  HBS  single    0.930  0.020  1.080
 DKN  CBT  HBV  single    0.970  0.020  1.090
 DKN  CBT  HBT  single    0.970  0.020  1.090
 DKN  CBT  HBU  single    0.970  0.020  1.090
 DKN  CBY  HB0  single    0.970  0.020  1.090
 DKN  CBY  HBY  single    0.970  0.020  1.090
 DKN  CBY  HBZ  single    0.970  0.020  1.090
 DKN  CCB  HCD  single    0.970  0.020  1.090
 DKN  CCB  HCB  single    0.970  0.020  1.090
 DKN  CCB  HCC  single    0.970  0.020  1.090
 DKN  OAT  HCE  single    0.850  0.020  0.980
 DKN  OBQ  HCF  single    0.850  0.020  0.980

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
 DKN  HAB  CAB  OAA  118.25  3.000
 DKN  HAB  CAB  CAC  134.57  3.000
 DKN  OAA  CAB  CAC  107.18  3.000
 DKN  NAD  CAC  CBU  123.94  3.000
 DKN  NAD  CAC  CAB  109.14  3.000
 DKN  CBU  CAC  CAB  126.86  3.000
 DKN  OAA  CAE  NAD  112.73  3.000
 DKN  NAD  CAE  CAF  128.71  3.000
 DKN  OAA  CAE  CAF  118.54  3.000
 DKN  HAF  CAF  CAG  121.54  3.000
 DKN  HAF  CAF  CAE  117.63  3.000
 DKN  CAG  CAF  CAE  120.80  3.000
 DKN  HAG  CAG  CAH  116.26  3.000
 DKN  HAG  CAG  CAF  118.18  3.000
 DKN  CAH  CAG  CAF  125.55  3.000
 DKN  HAH  CAH  CAI  120.40  3.000
 DKN  HAH  CAH  CAG  118.69  3.000
 DKN  CAI  CAH  CAG  120.89  3.000
 DKN  HAI  CAI  CAJ  117.31  3.000
 DKN  HAI  CAI  CAH  117.34  3.000
 DKN  CAJ  CAI  CAH  125.34  3.000
 DKN  HAJ  CAJ  CAK  118.95  3.000
 DKN  HAJ  CAJ  CAI  117.53  3.000
 DKN  CAK  CAJ  CAI  123.51  3.000
 DKN  HAK  CAK  CAL  118.17  3.000
 DKN  HAK  CAK  CAJ  117.78  3.000
 DKN  CAL  CAK  CAJ  123.98  3.000
 DKN  HAL  CAL  HAM  105.53  3.000
 DKN  HAL  CAL  CAM  105.99  3.000
 DKN  HAM  CAL  CAM  110.67  3.000
 DKN  HAL  CAL  CAK  107.99  3.000
 DKN  HAM  CAL  CAK  110.67  3.000
 DKN  CAM  CAL  CAK  115.37  3.000
 DKN  HAN  CAM  OAN  109.01  3.000
 DKN  HAN  CAM  CAO  109.69  3.000
 DKN  OAN  CAM  CAO  108.40  3.000
 DKN  HAN  CAM  CAL  108.90  3.000
 DKN  OAN  CAM  CAL  103.52  3.000
 DKN  CAO  CAM  CAL  116.96  3.000
 DKN  CAR  CAO  CAQ  109.27  3.000
 DKN  CAR  CAO  CAP  106.08  3.000
 DKN  CAQ  CAO  CAP  110.46  3.000
 DKN  CAP  CAO  CAM  111.38  3.000
 DKN  CAR  CAO  CAM  108.23  3.000
 DKN  CAQ  CAO  CAM  111.24  3.000
 DKN  HAP  CAP  OAT  105.62  3.000
 DKN  HAP  CAP  CAS  108.41  3.000
 DKN  OAT  CAP  CAS  110.76  3.000
 DKN  HAP  CAP  CAO  108.43  3.000
 DKN  CAS  CAP  CAO  111.48  3.000
 DKN  OAT  CAP  CAO  111.88  3.000
 DKN  HAR  CAQ  HAS  106.89  3.000
 DKN  HAR  CAQ  HAQ  107.49  3.000
 DKN  HAS  CAQ  HAQ  107.07  3.000
 DKN  HAR  CAQ  CAO  111.51  3.000
 DKN  HAS  CAQ  CAO  112.01  3.000
 DKN  HAQ  CAQ  CAO  111.59  3.000
 DKN  OBX  CAR  OBW  123.63  3.000
 DKN  OBW  CAR  CAO  124.71  3.000
 DKN  OBX  CAR  CAO  111.65  3.000
 DKN  HAT  CAS  CAU  119.14  3.000
 DKN  HAT  CAS  CAP  116.80  3.000
 DKN  CAU  CAS  CAP  124.05  3.000
 DKN  HAU  CAU  CAV  116.09  3.000
 DKN  HAU  CAU  CAS  118.86  3.000
 DKN  CAV  CAU  CAS  125.05  3.000
 DKN  HAX  CAV  HAW  108.27  3.000
 DKN  HAX  CAV  HAV  108.20  3.000
 DKN  HAW  CAV  HAV  106.44  3.000
 DKN  HAX  CAV  CAU  112.06  3.000
 DKN  HAW  CAV  CAU  110.91  3.000
 DKN  HAV  CAV  CAU  110.74  3.000
 DKN  OAY  CAW  OAN  125.82  3.000
 DKN  OAY  CAW  CAX  123.28  3.000
 DKN  OAN  CAW  CAX  110.89  3.000
 DKN  NAZ  CAX  CBC  109.14  3.000
 DKN  NAZ  CAX  CAW  123.94  3.000
 DKN  CBC  CAX  CAW  126.86  3.000
 DKN  OBB  CBA  NAZ  112.72  3.000
 DKN  NAZ  CBA  CBD  128.69  3.000
 DKN  OBB  CBA  CBD  118.55  3.000
 DKN  HBC  CBC  OBB  118.25  3.000
 DKN  HBC  CBC  CAX  134.57  3.000
 DKN  OBB  CBC  CAX  107.18  3.000
 DKN  HBD  CBD  CBE  121.55  3.000
 DKN  HBD  CBD  CBA  117.65  3.000
 DKN  CBE  CBD  CBA  120.78  3.000
 DKN  HBE  CBE  CBF  116.26  3.000
 DKN  HBE  CBE  CBD  118.16  3.000
 DKN  CBF  CBE  CBD  125.56  3.000
 DKN  HBF  CBF  CBG  120.41  3.000
 DKN  HBF  CBF  CBE  118.69  3.000
 DKN  CBG  CBF  CBE  120.88  3.000
 DKN  HBG  CBG  CBH  117.31  3.000
 DKN  HBG  CBG  CBF  117.34  3.000
 DKN  CBH  CBG  CBF  125.35  3.000
 DKN  HBH  CBH  CBI  118.95  3.000
 DKN  HBH  CBH  CBG  117.54  3.000
 DKN  CBI  CBH  CBG  123.50  3.000
 DKN  HBI  CBI  CBJ  118.17  3.000
 DKN  HBI  CBI  CBH  117.79  3.000
 DKN  CBJ  CBI  CBH  123.98  3.000
 DKN  HBK  CBJ  HBJ  105.54  3.000
 DKN  HBK  CBJ  CBK  106.01  3.000
 DKN  HBJ  CBJ  CBK  110.64  3.000
 DKN  HBK  CBJ  CBI  108.00  3.000
 DKN  HBJ  CBJ  CBI  110.66  3.000
 DKN  CBK  CBJ  CBI  115.37  3.000
 DKN  HBL  CBK  OBL  109.02  3.000
 DKN  HBL  CBK  CBM  109.70  3.000
 DKN  OBL  CBK  CBM  108.42  3.000
 DKN  HBL  CBK  CBJ  108.91  3.000
 DKN  OBL  CBK  CBJ  103.47  3.000
 DKN  CBM  CBK  CBJ  116.96  3.000
 DKN  CBP  CBM  CBO  109.30  3.000
 DKN  CBO  CBM  CBN  110.44  3.000
 DKN  CBP  CBM  CBN  106.05  3.000
 DKN  CBN  CBM  CBK  111.43  3.000
 DKN  CBO  CBM  CBK  111.21  3.000
 DKN  CBP  CBM  CBK  108.23  3.000
 DKN  HBN  CBN  OBQ  105.61  3.000
 DKN  HBN  CBN  CBR  108.39  3.000
 DKN  OBQ  CBN  CBR  110.77  3.000
 DKN  HBN  CBN  CBM  108.44  3.000
 DKN  OBQ  CBN  CBM  111.90  3.000
 DKN  CBR  CBN  CBM  111.47  3.000
 DKN  HBQ  CBO  HBP  106.87  3.000
 DKN  HBQ  CBO  HBO  107.47  3.000
 DKN  HBP  CBO  HBO  107.08  3.000
 DKN  HBQ  CBO  CBM  111.55  3.000
 DKN  HBP  CBO  CBM  112.03  3.000
 DKN  HBO  CBO  CBM  111.56  3.000
 DKN  OCA  CBP  OBZ  123.64  3.000
 DKN  OBZ  CBP  CBM  124.72  3.000
 DKN  OCA  CBP  CBM  111.63  3.000
 DKN  HBR  CBR  CBS  119.15  3.000
 DKN  HBR  CBR  CBN  116.82  3.000
 DKN  CBS  CBR  CBN  124.02  3.000
 DKN  HBS  CBS  CBT  116.09  3.000
 DKN  HBS  CBS  CBR  118.85  3.000
 DKN  CBT  CBS  CBR  125.05  3.000
 DKN  HBU  CBT  HBT  108.21  3.000
 DKN  HBU  CBT  HBV  106.43  3.000
 DKN  HBT  CBT  HBV  108.28  3.000
 DKN  HBU  CBT  CBS  110.73  3.000
 DKN  HBT  CBT  CBS  112.06  3.000
 DKN  HBV  CBT  CBS  110.92  3.000
 DKN  OBV  CBU  OBL  125.80  3.000
 DKN  OBV  CBU  CAC  123.31  3.000
 DKN  OBL  CBU  CAC  110.88  3.000
 DKN  HBZ  CBY  HBY  109.42  3.000
 DKN  HBZ  CBY  HB0  109.44  3.000
 DKN  HBY  CBY  HB0  109.28  3.000
 DKN  HBZ  CBY  OBX  111.44  3.000
 DKN  HBY  CBY  OBX  111.21  3.000
 DKN  HB0  CBY  OBX  105.99  3.000
 DKN  HCC  CCB  HCB  109.44  3.000
 DKN  HCC  CCB  HCD  109.28  3.000
 DKN  HCB  CCB  HCD  109.41  3.000
 DKN  HCC  CCB  OCA  105.98  3.000
 DKN  HCB  CCB  OCA  111.43  3.000
 DKN  HCD  CCB  OCA  111.23  3.000
 DKN  CAE  NAD  CAC  105.03  3.000
 DKN  CBA  NAZ  CAX  105.03  3.000
 DKN  CAE  OAA  CAB  105.92  3.000
 DKN  CAW  OAN  CAM  122.23  3.000
 DKN  HCE  OAT  CAP  109.34  3.000
 DKN  CBC  OBB  CBA  105.92  3.000
 DKN  CBU  OBL  CBK  122.26  3.000
 DKN  HCF  OBQ  CBN  109.33  3.000
 DKN  CBY  OBX  CAR  117.72  3.000
 DKN  CCB  OCA  CBP  117.73  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
 DKN  CONST_01  NAD  CAE  OAA  CAB     0.00   0.0  0
 DKN  CONST_02  CAE  NAD  CAC  CAB     0.00   0.0  0
 DKN  CONST_03  CAE  OAA  CAB  CAC     0.00   0.0  0
 DKN  CONST_04  OAA  CAE  NAD  CAC     0.00   0.0  0
 DKN  CONST_05  CBA  OBB  CBC  CAX     0.00   0.0  0
 DKN  CONST_06  OBB  CBA  NAZ  CAX     0.00   0.0  0
 DKN  CONST_07  CBC  CAX  NAZ  CBA     0.00   0.0  0
 DKN  CONST_08  NAZ  CBA  OBB  CBC     0.00   0.0  0
 DKN  CONST_09  OAA  CAB  CAC  NAD     0.00   0.0  0
 DKN  CONST_10  OBB  CBC  CAX  NAZ     0.00   0.0  0
 DKN  CONST_11  HAB  CAB  OAA  CAE   180.00   0.0  0
 DKN  CONST_12  HBC  CBC  CAX  CAW     0.00   0.0  0
 DKN  Var_01    CAH  CAG  CAF  CAE   177.06   0.0  0
 DKN  Var_02    CAJ  CAI  CAH  CAG   177.16   0.0  0
 DKN  Var_03    CAL  CAK  CAJ  CAI     1.01   0.0  0
 DKN  Var_04    CBF  CBE  CBD  CBA   177.22   0.0  0
 DKN  Var_05    CBH  CBG  CBF  CBE   177.22   0.0  0
 DKN  Var_06    CBJ  CBI  CBH  CBG     0.94   0.0  0
 DKN  Var_07    OBL  CBU  CAC  CAB  -171.81  30.0  1
 DKN  Var_08    CAI  CAH  CAG  CAF  -177.04  30.0  1
 DKN  Var_09    OAA  CAE  CAF  CAG  -176.18  30.0  1
 DKN  Var_10    CAK  CAJ  CAI  CAH  -176.90  30.0  1
 DKN  Var_11    CAM  CAL  CAK  CAJ   174.77  30.0  1
 DKN  Var_12    CAX  CAW  OAN  CAM  -168.24  30.0  1
 DKN  Var_13    OAN  CAW  CAX  CBC  -171.57  30.0  1
 DKN  Var_14    CBG  CBF  CBE  CBD  -177.16  30.0  1
 DKN  Var_15    OBB  CBA  CBD  CBE  -175.77  30.0  1
 DKN  Var_16    CBI  CBH  CBG  CBF  -177.22  30.0  1
 DKN  Var_17    CBK  CBJ  CBI  CBH   174.81  30.0  1
 DKN  Var_18    HAF  CAF  CAG  CAH    -1.23   0.0  0
 DKN  Var_19    HAH  CAH  CAI  CAJ    -1.16   0.0  0
 DKN  Var_20    HAJ  CAJ  CAK  CAL  -177.86   0.0  0
 DKN  Var_21    HBD  CBD  CBE  CBF    -1.17   0.0  0
 DKN  Var_22    HBF  CBF  CBG  CBH    -1.21   0.0  0
 DKN  Var_23    HBH  CBH  CBI  CBJ  -178.01   0.0  0
 DKN  Var_24    CAV  CAU  CAS  CAP   179.64   0.0  2
 DKN  Var_25    CBT  CBS  CBR  CBN   179.62   0.0  2
 DKN  Var_26    OBW  CAR  OBX  CBY     0.45  30.0  3
 DKN  Var_27    OBZ  CBP  OCA  CCB     0.49  30.0  3
 DKN  Var_28    HB0  CBY  OBX  CAR   177.47  30.0  3
 DKN  Var_29    HAV  CAV  CAU  CAS   120.85  30.0  3
 DKN  Var_30    HCD  CCB  OCA  CBP   -63.46  30.0  3
 DKN  Var_31    HBV  CBT  CBS  CBR  -121.09  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
 DKN  chir_01  CAM  CAO  OAN  CAL  negativ
 DKN  chir_02  CAO  CAR  CAP  CAM  negativ
 DKN  chir_03  CAP  OAT  CAS  CAO  negativ
 DKN  chir_04  CBK  CBM  CBJ  OBL  positiv
 DKN  chir_05  CBM  CBO  CBN  CBK  positiv
 DKN  chir_06  CBN  OBQ  CBR  CBM  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
 DKN  plan-1   CAB  0.020
 DKN  plan-1   CAC  0.020
 DKN  plan-1   CAE  0.020
 DKN  plan-1   CAF  0.020
 DKN  plan-1   CBU  0.020
 DKN  plan-1   NAD  0.020
 DKN  plan-1   OAA  0.020
 DKN  plan-1   HAB  0.020
 DKN  plan-2   CAE  0.020
 DKN  plan-2   CAF  0.020
 DKN  plan-2   CAG  0.020
 DKN  plan-2   CAH  0.020
 DKN  plan-2   HAF  0.020
 DKN  plan-2   HAG  0.020
 DKN  plan-3   CAP  0.020
 DKN  plan-3   CAS  0.020
 DKN  plan-3   CAU  0.020
 DKN  plan-3   CAV  0.020
 DKN  plan-3   HAT  0.020
 DKN  plan-3   HAU  0.020
 DKN  plan-4   CAW  0.020
 DKN  plan-4   CAX  0.020
 DKN  plan-4   OAN  0.020
 DKN  plan-4   OAY  0.020
 DKN  plan-5   CAG  0.020
 DKN  plan-5   CAH  0.020
 DKN  plan-5   CAI  0.020
 DKN  plan-5   CAJ  0.020
 DKN  plan-5   HAH  0.020
 DKN  plan-5   HAI  0.020
 DKN  plan-6   CAI  0.020
 DKN  plan-6   CAJ  0.020
 DKN  plan-6   CAK  0.020
 DKN  plan-6   CAL  0.020
 DKN  plan-6   HAJ  0.020
 DKN  plan-6   HAK  0.020
 DKN  plan-7   CAW  0.020
 DKN  plan-7   CAX  0.020
 DKN  plan-7   CBA  0.020
 DKN  plan-7   CBC  0.020
 DKN  plan-7   CBD  0.020
 DKN  plan-7   NAZ  0.020
 DKN  plan-7   OBB  0.020
 DKN  plan-7   HBC  0.020
 DKN  plan-8   CBM  0.020
 DKN  plan-8   CBP  0.020
 DKN  plan-8   OBZ  0.020
 DKN  plan-8   OCA  0.020
 DKN  plan-9   CBN  0.020
 DKN  plan-9   CBR  0.020
 DKN  plan-9   CBS  0.020
 DKN  plan-9   CBT  0.020
 DKN  plan-9   HBR  0.020
 DKN  plan-9   HBS  0.020
 DKN  plan-10  CBG  0.020
 DKN  plan-10  CBH  0.020
 DKN  plan-10  CBI  0.020
 DKN  plan-10  CBJ  0.020
 DKN  plan-10  HBH  0.020
 DKN  plan-10  HBI  0.020
 DKN  plan-11  CAC  0.020
 DKN  plan-11  CBU  0.020
 DKN  plan-11  OBL  0.020
 DKN  plan-11  OBV  0.020
 DKN  plan-12  CAO  0.020
 DKN  plan-12  CAR  0.020
 DKN  plan-12  OBW  0.020
 DKN  plan-12  OBX  0.020
 DKN  plan-13  CBE  0.020
 DKN  plan-13  CBF  0.020
 DKN  plan-13  CBG  0.020
 DKN  plan-13  CBH  0.020
 DKN  plan-13  HBF  0.020
 DKN  plan-13  HBG  0.020
 DKN  plan-14  CBA  0.020
 DKN  plan-14  CBD  0.020
 DKN  plan-14  CBE  0.020
 DKN  plan-14  CBF  0.020
 DKN  plan-14  HBD  0.020
 DKN  plan-14  HBE  0.020

