# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 23:13:59 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5
#
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
 NKA  NKA  '(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate'  ligand  90  47  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NKA
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
 NKA  CAE  C  CR15  0  -0.363   -6.6443  -15.7731  20.4342
 NKA  CAH  C  CH2   0  -0.432   -7.9659  -15.9720  21.1679
 NKA  CAG  C  CH1   0  -0.352   -8.6243  -16.9777  20.2247
 NKA  CAJ  C  CH2   0  -0.179   -7.8833  -18.3168  20.3616
 NKA  OAI  O  O2    0  -0.485   -6.5814  -18.1729  20.9084
 NKA  CAA  C  CR15  0   0.320   -5.8432  -17.0951  20.4319
 NKA  OAB  O  O     0  -0.499   -5.4305  -17.3274  19.1102
 NKA  CAC  C  CH2   0  -0.152   -5.8861  -16.3071  18.2405
 NKA  CAD  C  CR15  0  -0.333   -7.0275  -15.6101  18.9557
 NKA  CAF  C  CH1   0   0.080   -8.4283  -16.2675  18.8813
 NKA  OAK  O  O2    0  -0.498   -8.6268  -17.1823  17.8143
 NKA  CAL  C  C     0   0.751   -8.7213  -16.6863  16.5735
 NKA  OAM  O  O     0  -0.503   -8.6034  -15.5073  16.3081
 NKA  NAN  N  NH1   0  -0.670   -8.9657  -17.6731  15.6914
 NKA  CAO  C  CH1   0  -0.101   -8.9109  -17.4901  14.2539
 NKA  CAW  C  CH2   0  -0.533   -7.8758  -18.4585  13.6671
 NKA  CBH  C  CR6   0   0.129   -6.5340  -18.2673  14.3193
 NKA  CBI  C  CR16  0  -0.280   -5.7743  -17.1264  14.0653
 NKA  CBJ  C  CR16  0  -0.398   -4.5720  -16.9002  14.7186
 NKA  CBK  C  CR6   0   0.508   -4.1327  -17.8333  15.6378
 NKA  FBU  F  F     0  -0.319   -2.9905  -17.6001  16.3071
 NKA  CBL  C  CR16  0  -0.397   -4.8436  -18.9851  15.9048
 NKA  CBM  C  CR16  0  -0.301   -6.0449  -19.1903  15.2388
 NKA  CAT  C  CH1   0   0.058  -10.3187  -17.6325  13.6573
 NKA  OBO  O  OH1   0  -0.665  -10.7833  -18.9623  13.6986
 NKA  CAP  C  CH2   0  -0.356  -10.4301  -17.2005  12.1956
 NKA  NAQ  N  N     0  -0.561  -10.2788  -15.7553  12.0218
 NKA  CBP  C  CH2   0  -0.287  -11.5347  -15.0010  11.9163
 NKA  CBQ  C  CH1   0  -0.260  -12.2116  -14.7281  13.2576
 NKA  CBS  C  CH3   0  -0.659  -11.3038  -13.9434  14.1937
 NKA  CBR  C  CH3   0  -0.649  -13.5118  -13.9742  12.9974
 NKA  SAR  S  S     0   1.356   -9.0365  -15.2245  11.0637
 NKA  OAU  O  OS    0  -0.641   -7.8738  -16.0461  11.3643
 NKA  OAV  O  OS    0  -0.645   -8.9463  -13.7845  11.2407
 NKA  CAS  C  CR6   0  -0.209   -9.5192  -15.5466   9.3952
 NKA  CAX  C  CR16  0  -0.336  -10.2906  -14.5902   8.7269
 NKA  CBB  C  CR16  0  -0.248   -9.1860  -16.7704   8.8107
 NKA  CBA  C  CR16  0  -0.327   -9.6166  -17.0953   7.5321
 NKA  CAZ  C  CR56  0   0.191  -10.3953  -16.1664   6.8529
 NKA  NBE  N  N     0  -0.512  -10.9584  -16.1875   5.6035
 NKA  CAY  C  CR56  0   0.365  -10.7040  -14.9544   7.4754
 NKA  OBC  O  O     0  -0.459  -11.4609  -14.2388   6.5978
 NKA  CBD  C  CR5   0   0.722  -11.5705  -15.0385   5.5129
 NKA  NBF  N  NH1   0  -0.676  -12.2935  -14.5894   4.4966
 NKA  CBG  C  CH1   0  -0.107  -12.8456  -13.2417   4.3795
 NKA  CBT  C  CH3   0  -0.669  -13.9916  -13.2813   3.3823
 NKA  CBN  C  CH3   0  -0.648  -11.7806  -12.2310   3.9697
 NKA  H1   H  HCR5  0   0.265   -6.0337  -14.9532  20.8134
 NKA  H2   H  HCH2  0   0.253   -8.5316  -15.0391  21.2066
 NKA  H3   H  HCH2  0   0.255   -7.8564  -16.3344  22.1907
 NKA  H4   H  HCH1  0   0.263   -9.6852  -17.1381  20.4249
 NKA  H5   H  HCH2  0   0.236   -8.4241  -18.9478  21.0681
 NKA  H6   H  HCH2  0   0.222   -7.8495  -18.8606  19.4123
 NKA  H7   H  HCR5  0   0.227   -4.9664  -17.0467  21.0844
 NKA  H8   H  HCH2  0   0.233   -6.1464  -16.7570  17.2822
 NKA  H9   H  HCH2  0   0.217   -5.0854  -15.5832  18.0496
 NKA  H10  H  HCR5  0   0.269   -7.0861  -14.5668  18.6483
 NKA  H11  H  HCH1  0   0.262   -9.1767  -15.4730  18.8101
 NKA  H12  H  HNH1  0   0.399   -8.9802  -18.6182  16.0463
 NKA  H13  H  HCH1  0   0.263   -8.5761  -16.4681  14.0707
 NKA  H14  H  HCH2  0   0.251   -8.2141  -19.4873  13.8083
 NKA  H15  H  HCH2  0   0.267   -7.7971  -18.2945  12.5923
 NKA  H16  H  HCR6  0   0.261   -6.1288  -16.3951  13.3494
 NKA  H17  H  HCR6  0   0.274   -3.9927  -16.0070  14.5230
 NKA  H18  H  HCR6  0   0.274   -4.4783  -19.7037  16.6269
 NKA  H19  H  HCR6  0   0.257   -6.6132  -20.0882  15.4508
 NKA  H20  H  HCH1  0   0.237  -10.9699  -16.9806  14.2530
 NKA  H21  H  HOH1  0   0.454  -10.9521  -19.2048  14.6144
 NKA  H22  H  HCH2  0   0.270  -11.4204  -17.4846  11.8294
 NKA  H23  H  HCH2  0   0.275   -9.7150  -17.7526  11.5838
 NKA  H24  H  HCH2  0   0.259  -11.3392  -14.0344  11.4516
 NKA  H25  H  HCH2  0   0.250  -12.2218  -15.5390  11.2534
 NKA  H26  H  HCH1  0   0.234  -12.4728  -15.6811  13.7282
 NKA  H27  H  HCH3  0   0.227  -11.8104  -13.7354  15.1372
 NKA  H28  H  HCH3  0   0.236  -10.3847  -14.4805  14.4260
 NKA  H29  H  HCH3  0   0.215  -11.0264  -12.9850  13.7480
 NKA  H30  H  HCH3  0   0.234  -14.0461  -13.7925  13.9302
 NKA  H31  H  HCH3  0   0.218  -13.3163  -13.0047  12.5334
 NKA  H32  H  HCH3  0   0.229  -14.1774  -14.5324  12.3370
 NKA  H33  H  HCR6  0   0.302  -10.5398  -13.6307   9.1592
 NKA  H34  H  HCR6  0   0.283   -8.5730  -17.4793   9.3504
 NKA  H35  H  HCR6  0   0.271   -9.3469  -18.0408   7.0821
 NKA  H36  H  HNH1  0   0.411  -12.2922  -15.1737   3.6735
 NKA  H37  H  HCH1  0   0.256  -13.2507  -12.9625   5.3542
 NKA  H38  H  HCH3  0   0.244  -14.7639  -13.9862   3.6898
 NKA  H39  H  HCH3  0   0.244  -14.4462  -12.2951   3.2998
 NKA  H40  H  HCH3  0   0.231  -13.6369  -13.5682   2.3901
 NKA  H41  H  HCH3  0   0.235  -12.2151  -11.2330   3.9049
 NKA  H42  H  HCH3  0   0.237  -10.9614  -12.1905   4.6879
 NKA  H43  H  HCH3  0   0.227  -11.3666  -12.4835   2.9923

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
 NKA  CBN  CBG  single    1.524  0.020  1.524
 NKA  CBG  NBF  single    1.461  0.020  1.461
 NKA  CBG  CBT  single    1.520  0.020  1.520
 NKA  NBF  CBD  single    1.326  0.020  1.326
 NKA  CBD  NBE  aromatic  1.305  0.020  1.305
 NKA  CBD  OBC  aromatic  1.352  0.020  1.352
 NKA  NBE  CAZ  aromatic  1.371  0.020  1.371
 NKA  OBC  CAY  aromatic  1.362  0.020  1.362
 NKA  CAZ  CBA  aromatic  1.390  0.020  1.390
 NKA  CAZ  CAY  aromatic  1.397  0.020  1.397
 NKA  CBA  CBB  aromatic  1.388  0.020  1.388
 NKA  CAY  CAX  aromatic  1.367  0.020  1.367
 NKA  CAX  CAS  aromatic  1.399  0.020  1.399
 NKA  CBB  CAS  aromatic  1.397  0.020  1.397
 NKA  CAS  SAR  single    1.766  0.020  1.766
 NKA  SAR  OAU  double    1.455  0.020  1.455
 NKA  SAR  OAV  double    1.454  0.020  1.454
 NKA  SAR  NAQ  single    1.656  0.020  1.656
 NKA  CBP  NAQ  single    1.469  0.020  1.469
 NKA  CBP  CBQ  single    1.527  0.020  1.527
 NKA  NAQ  CAP  single    1.463  0.020  1.463
 NKA  CAP  CAT  single    1.528  0.020  1.528
 NKA  CBR  CBQ  single    1.525  0.020  1.525
 NKA  CBQ  CBS  single    1.522  0.020  1.522
 NKA  CAT  OBO  single    1.409  0.020  1.409
 NKA  CAT  CAO  single    1.536  0.020  1.536
 NKA  CAW  CAO  single    1.534  0.020  1.534
 NKA  CAW  CBH  single    1.504  0.020  1.504
 NKA  CBI  CBH  aromatic  1.394  0.020  1.394
 NKA  CBI  CBJ  aromatic  1.387  0.020  1.387
 NKA  CAO  NAN  single    1.450  0.020  1.450
 NKA  CBH  CBM  aromatic  1.392  0.020  1.392
 NKA  CBJ  CBK  aromatic  1.381  0.020  1.381
 NKA  CBM  CBL  aromatic  1.389  0.020  1.389
 NKA  CBK  CBL  aromatic  1.380  0.020  1.380
 NKA  CBK  FBU  single    1.344  0.020  1.344
 NKA  NAN  CAL  single    1.346  0.020  1.346
 NKA  OAM  CAL  double    1.214  0.020  1.214
 NKA  CAL  OAK  single    1.340  0.020  1.340
 NKA  OAK  CAF  single    1.419  0.020  1.419
 NKA  CAF  CAD  single    1.549  0.020  1.549
 NKA  CAF  CAG  single    1.532  0.020  1.532
 NKA  CAC  CAD  single    1.517  0.020  1.517
 NKA  CAC  OAB  single    1.416  0.020  1.416
 NKA  CAD  CAE  single    1.536  0.020  1.536
 NKA  CAG  CAJ  single    1.537  0.020  1.537
 NKA  CAG  CAH  single    1.528  0.020  1.528
 NKA  OAB  CAA  single    1.404  0.020  1.404
 NKA  CAJ  OAI  single    1.419  0.020  1.419
 NKA  CAE  CAH  single    1.525  0.020  1.525
 NKA  CAE  CAA  single    1.546  0.020  1.546
 NKA  CAA  OAI  single    1.391  0.020  1.391
 NKA  CAE  H1   single    0.970  0.020  1.090
 NKA  CAH  H2   single    0.970  0.020  1.090
 NKA  CAH  H3   single    0.970  0.020  1.090
 NKA  CAG  H4   single    0.970  0.020  1.090
 NKA  CAJ  H5   single    0.970  0.020  1.090
 NKA  CAJ  H6   single    0.970  0.020  1.090
 NKA  CAA  H7   single    0.970  0.020  1.090
 NKA  CAC  H8   single    0.970  0.020  1.090
 NKA  CAC  H9   single    0.970  0.020  1.090
 NKA  CAD  H10  single    0.970  0.020  1.090
 NKA  CAF  H11  single    0.970  0.020  1.090
 NKA  NAN  H12  single    0.860  0.020  1.020
 NKA  CAO  H13  single    0.970  0.020  1.090
 NKA  CAW  H14  single    0.970  0.020  1.090
 NKA  CAW  H15  single    0.970  0.020  1.090
 NKA  CBI  H16  single    0.930  0.020  1.080
 NKA  CBJ  H17  single    0.930  0.020  1.080
 NKA  CBL  H18  single    0.930  0.020  1.080
 NKA  CBM  H19  single    0.930  0.020  1.080
 NKA  CAT  H20  single    0.970  0.020  1.090
 NKA  OBO  H21  single    0.850  0.020  0.980
 NKA  CAP  H22  single    0.970  0.020  1.090
 NKA  CAP  H23  single    0.970  0.020  1.090
 NKA  CBP  H24  single    0.970  0.020  1.090
 NKA  CBP  H25  single    0.970  0.020  1.090
 NKA  CBQ  H26  single    0.970  0.020  1.090
 NKA  CBS  H27  single    0.970  0.020  1.090
 NKA  CBS  H28  single    0.970  0.020  1.090
 NKA  CBS  H29  single    0.970  0.020  1.090
 NKA  CBR  H30  single    0.970  0.020  1.090
 NKA  CBR  H31  single    0.970  0.020  1.090
 NKA  CBR  H32  single    0.970  0.020  1.090
 NKA  CAX  H33  single    0.930  0.020  1.080
 NKA  CBB  H34  single    0.930  0.020  1.080
 NKA  CBA  H35  single    0.930  0.020  1.080
 NKA  NBF  H36  single    0.860  0.020  1.020
 NKA  CBG  H37  single    0.970  0.020  1.090
 NKA  CBT  H38  single    0.970  0.020  1.090
 NKA  CBT  H39  single    0.970  0.020  1.090
 NKA  CBT  H40  single    0.970  0.020  1.090
 NKA  CBN  H41  single    0.970  0.020  1.090
 NKA  CBN  H42  single    0.970  0.020  1.090
 NKA  CBN  H43  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
 NKA  H1   CAE  CAD  113.24  3.000
 NKA  H1   CAE  CAA  110.70  3.000
 NKA  CAD  CAE  CAA  102.62  3.000
 NKA  H1   CAE  CAH  114.60  3.000
 NKA  CAA  CAE  CAH  109.78  3.000
 NKA  CAD  CAE  CAH  105.12  3.000
 NKA  H3   CAH  H2   107.62  3.000
 NKA  H3   CAH  CAG  113.80  3.000
 NKA  H2   CAH  CAG  111.17  3.000
 NKA  H3   CAH  CAE  114.06  3.000
 NKA  H2   CAH  CAE  110.78  3.000
 NKA  CAG  CAH  CAE   99.34  3.000
 NKA  H4   CAG  CAF  110.69  3.000
 NKA  H4   CAG  CAJ  108.92  3.000
 NKA  CAF  CAG  CAJ  114.86  3.000
 NKA  H4   CAG  CAH  113.72  3.000
 NKA  CAJ  CAG  CAH  108.11  3.000
 NKA  CAF  CAG  CAH  100.43  3.000
 NKA  H6   CAJ  H5   106.84  3.000
 NKA  H6   CAJ  OAI  110.86  3.000
 NKA  H5   CAJ  OAI  105.30  3.000
 NKA  H6   CAJ  CAG  111.75  3.000
 NKA  H5   CAJ  CAG  108.83  3.000
 NKA  OAI  CAJ  CAG  112.85  3.000
 NKA  CAA  OAI  CAJ  115.69  3.000
 NKA  H7   CAA  OAB  109.46  3.000
 NKA  H7   CAA  OAI  104.80  3.000
 NKA  OAB  CAA  OAI  110.51  3.000
 NKA  H7   CAA  CAE  112.12  3.000
 NKA  OAI  CAA  CAE  112.78  3.000
 NKA  OAB  CAA  CAE  107.17  3.000
 NKA  CAC  OAB  CAA  111.37  3.000
 NKA  H9   CAC  H8   107.09  3.000
 NKA  H9   CAC  CAD  109.17  3.000
 NKA  H8   CAC  CAD  115.12  3.000
 NKA  H9   CAC  OAB  110.36  3.000
 NKA  H8   CAC  OAB  108.62  3.000
 NKA  CAD  CAC  OAB  106.48  3.000
 NKA  H10  CAD  CAF  110.14  3.000
 NKA  H10  CAD  CAC  110.34  3.000
 NKA  CAF  CAD  CAC  117.57  3.000
 NKA  H10  CAD  CAE  112.75  3.000
 NKA  CAC  CAD  CAE  102.56  3.000
 NKA  CAF  CAD  CAE  103.11  3.000
 NKA  H11  CAF  OAK  108.88  3.000
 NKA  H11  CAF  CAD  108.27  3.000
 NKA  OAK  CAF  CAD  115.85  3.000
 NKA  H11  CAF  CAG  107.84  3.000
 NKA  CAD  CAF  CAG  105.68  3.000
 NKA  OAK  CAF  CAG  110.02  3.000
 NKA  CAL  OAK  CAF  117.87  3.000
 NKA  NAN  CAL  OAM  125.89  3.000
 NKA  OAM  CAL  OAK  123.72  3.000
 NKA  NAN  CAL  OAK  110.39  3.000
 NKA  H12  NAN  CAO  117.85  3.000
 NKA  H12  NAN  CAL  117.29  3.000
 NKA  CAO  NAN  CAL  123.38  3.000
 NKA  H13  CAO  CAT  107.64  3.000
 NKA  H13  CAO  CAW  108.67  3.000
 NKA  CAT  CAO  CAW  114.29  3.000
 NKA  H13  CAO  NAN  107.24  3.000
 NKA  CAW  CAO  NAN  108.97  3.000
 NKA  CAT  CAO  NAN  109.80  3.000
 NKA  H15  CAW  H14  106.95  3.000
 NKA  H15  CAW  CBH  110.12  3.000
 NKA  H14  CAW  CBH  109.87  3.000
 NKA  H15  CAW  CAO  109.32  3.000
 NKA  H14  CAW  CAO  109.64  3.000
 NKA  CBH  CAW  CAO  110.84  3.000
 NKA  CBM  CBH  CBI  118.14  3.000
 NKA  CBM  CBH  CAW  121.05  3.000
 NKA  CBI  CBH  CAW  120.74  3.000
 NKA  H16  CBI  CBJ  119.01  3.000
 NKA  H16  CBI  CBH  119.65  3.000
 NKA  CBJ  CBI  CBH  121.34  3.000
 NKA  H17  CBJ  CBK  120.50  3.000
 NKA  H17  CBJ  CBI  120.89  3.000
 NKA  CBK  CBJ  CBI  118.61  3.000
 NKA  CBL  CBK  FBU  119.09  3.000
 NKA  FBU  CBK  CBJ  118.96  3.000
 NKA  CBL  CBK  CBJ  121.93  3.000
 NKA  H18  CBL  CBM  120.92  3.000
 NKA  H18  CBL  CBK  120.64  3.000
 NKA  CBM  CBL  CBK  118.44  3.000
 NKA  H19  CBM  CBL  118.84  3.000
 NKA  H19  CBM  CBH  119.63  3.000
 NKA  CBL  CBM  CBH  121.53  3.000
 NKA  H20  CAT  CAP  107.94  3.000
 NKA  H20  CAT  OBO  110.43  3.000
 NKA  CAP  CAT  OBO  105.71  3.000
 NKA  H20  CAT  CAO  106.15  3.000
 NKA  OBO  CAT  CAO  112.23  3.000
 NKA  CAP  CAT  CAO  114.34  3.000
 NKA  H21  OBO  CAT  108.87  3.000
 NKA  H23  CAP  H22  105.92  3.000
 NKA  H23  CAP  NAQ  111.43  3.000
 NKA  H22  CAP  NAQ  108.09  3.000
 NKA  H23  CAP  CAT  110.21  3.000
 NKA  H22  CAP  CAT  108.23  3.000
 NKA  NAQ  CAP  CAT  112.66  3.000
 NKA  SAR  NAQ  CBP  115.80  3.000
 NKA  CBP  NAQ  CAP  115.29  3.000
 NKA  SAR  NAQ  CAP  117.56  3.000
 NKA  H25  CBP  H24  106.85  3.000
 NKA  H25  CBP  CBQ  109.94  3.000
 NKA  H24  CBP  CBQ  107.18  3.000
 NKA  H25  CBP  NAQ  109.12  3.000
 NKA  H24  CBP  NAQ  109.43  3.000
 NKA  CBQ  CBP  NAQ  114.06  3.000
 NKA  H26  CBQ  CBR  107.47  3.000
 NKA  H26  CBQ  CBS  109.08  3.000
 NKA  CBR  CBQ  CBS  111.01  3.000
 NKA  H26  CBQ  CBP  109.14  3.000
 NKA  CBS  CBQ  CBP  111.59  3.000
 NKA  CBR  CBQ  CBP  108.44  3.000
 NKA  H29  CBS  H28  107.77  3.000
 NKA  H29  CBS  H27  107.67  3.000
 NKA  H28  CBS  H27  107.54  3.000
 NKA  H29  CBS  CBQ  110.65  3.000
 NKA  H28  CBS  CBQ  112.34  3.000
 NKA  H27  CBS  CBQ  110.69  3.000
 NKA  H32  CBR  H31  107.82  3.000
 NKA  H32  CBR  H30  107.70  3.000
 NKA  H31  CBR  H30  107.65  3.000
 NKA  H32  CBR  CBQ  111.74  3.000
 NKA  H31  CBR  CBQ  111.01  3.000
 NKA  H30  CBR  CBQ  110.75  3.000
 NKA  CAS  SAR  OAV  108.22  3.000
 NKA  OAV  SAR  OAU  118.99  3.000
 NKA  CAS  SAR  OAU  108.09  3.000
 NKA  OAV  SAR  NAQ  107.07  3.000
 NKA  OAU  SAR  NAQ  107.39  3.000
 NKA  CAS  SAR  NAQ  106.44  3.000
 NKA  CBB  CAS  CAX  122.06  3.000
 NKA  CBB  CAS  SAR  119.33  3.000
 NKA  CAX  CAS  SAR  118.51  3.000
 NKA  H33  CAX  CAY  122.17  3.000
 NKA  H33  CAX  CAS  122.87  3.000
 NKA  CAY  CAX  CAS  114.96  3.000
 NKA  H34  CBB  CBA  118.83  3.000
 NKA  H34  CBB  CAS  120.05  3.000
 NKA  CBA  CBB  CAS  121.11  3.000
 NKA  H35  CBA  CAZ  121.39  3.000
 NKA  H35  CBA  CBB  120.71  3.000
 NKA  CAZ  CBA  CBB  117.89  3.000
 NKA  CAY  CAZ  NBE  109.20  3.000
 NKA  CAY  CAZ  CBA  119.08  3.000
 NKA  NBE  CAZ  CBA  131.73  3.000
 NKA  CBD  NBE  CAZ  104.03  3.000
 NKA  OBC  CAY  CAZ  106.95  3.000
 NKA  CAZ  CAY  CAX  124.89  3.000
 NKA  OBC  CAY  CAX  128.15  3.000
 NKA  CBD  OBC  CAY  104.55  3.000
 NKA  NBF  CBD  OBC  117.32  3.000
 NKA  OBC  CBD  NBE  115.28  3.000
 NKA  NBF  CBD  NBE  127.39  3.000
 NKA  H36  NBF  CBG  117.97  3.000
 NKA  H36  NBF  CBD  115.36  3.000
 NKA  CBG  NBF  CBD  125.45  3.000
 NKA  H37  CBG  CBN  109.25  3.000
 NKA  H37  CBG  CBT  108.21  3.000
 NKA  CBN  CBG  CBT  111.58  3.000
 NKA  H37  CBG  NBF  107.73  3.000
 NKA  CBT  CBG  NBF  108.27  3.000
 NKA  CBN  CBG  NBF  111.66  3.000
 NKA  H40  CBT  H39  107.74  3.000
 NKA  H40  CBT  H38  108.46  3.000
 NKA  H39  CBT  H38  108.13  3.000
 NKA  H40  CBT  CBG  110.98  3.000
 NKA  H39  CBT  CBG  109.93  3.000
 NKA  H38  CBT  CBG  111.48  3.000
 NKA  H43  CBN  H42  108.27  3.000
 NKA  H43  CBN  H41  108.05  3.000
 NKA  H42  CBN  H41  107.73  3.000
 NKA  H43  CBN  CBG  110.64  3.000
 NKA  H42  CBN  CBG  111.87  3.000
 NKA  H41  CBN  CBG  110.15  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
 NKA  CONST_01  CBK  CBJ  CBI  CBH     0.00   0.0  0
 NKA  CONST_02  CBK  CBL  CBM  CBH     0.00   0.0  0
 NKA  CONST_03  CBL  CBM  CBH  CBI     0.00   0.0  0
 NKA  CONST_04  CBL  CBK  CBJ  CBI     0.00   0.0  0
 NKA  CONST_05  CBM  CBH  CBI  CBJ     0.00   0.0  0
 NKA  CONST_06  CBM  CBL  CBK  CBJ     0.00   0.0  0
 NKA  CONST_07  OBC  CAY  CAX  CAS   180.00   0.0  0
 NKA  CONST_08  CAZ  CAY  CAX  CAS     0.00   0.0  0
 NKA  CONST_09  CAZ  CBA  CBB  CAS     0.00   0.0  0
 NKA  CONST_10  CBD  OBC  CAY  CAX   180.00   0.0  0
 NKA  CONST_11  NBE  CAZ  CAY  CAX   180.00   0.0  0
 NKA  CONST_12  CBA  CAZ  CAY  CAX     0.00   0.0  0
 NKA  CONST_13  CBA  CBB  CAS  CAX     0.00   0.0  0
 NKA  CONST_14  NBE  CAZ  CBA  CBB   180.00   0.0  0
 NKA  CONST_15  CAY  CAZ  CBA  CBB     0.00   0.0  0
 NKA  CONST_16  CAY  CAX  CAS  CBB     0.00   0.0  0
 NKA  CONST_17  CBD  NBE  CAZ  CBA   180.00   0.0  0
 NKA  CONST_18  OBC  CAY  CAZ  CBA   180.00   0.0  0
 NKA  CONST_19  OBC  CBD  NBE  CAZ     0.00   0.0  0
 NKA  CONST_20  CBD  OBC  CAY  CAZ     0.00   0.0  0
 NKA  CONST_21  CAY  OBC  CBD  NBE     0.00   0.0  0
 NKA  CONST_22  OBC  CAY  CAZ  NBE     0.00   0.0  0
 NKA  CONST_23  CBD  NBE  CAZ  CAY     0.00   0.0  0
 NKA  CONST_24  CBJ  CBI  CBH  CAW   180.00   0.0  0
 NKA  CONST_25  CBL  CBM  CBH  CAW   180.00   0.0  0
 NKA  CONST_26  FBU  CBK  CBJ  CBI   180.00   0.0  0
 NKA  CONST_27  CBM  CBL  CBK  FBU   180.00   0.0  0
 NKA  CONST_28  CAY  CAX  CAS  SAR   180.00   0.0  0
 NKA  CONST_29  CBA  CBB  CAS  SAR   180.00   0.0  0
 NKA  CONST_30  NBF  CBD  NBE  CAZ   180.00   0.0  0
 NKA  CONST_31  NBF  CBD  OBC  CAY   180.00   0.0  0
 NKA  CONST_32  H17  CBJ  CBI  CBH   180.00   0.0  0
 NKA  CONST_33  H18  CBL  CBM  CBH   180.00   0.0  0
 NKA  CONST_34  H19  CBM  CBH  CBI   180.00   0.0  0
 NKA  CONST_35  H16  CBI  CBJ  CBK   180.00   0.0  0
 NKA  CONST_36  H35  CBA  CBB  CAS   180.00   0.0  0
 NKA  CONST_37  H34  CBB  CAS  CAX   180.00   0.0  0
 NKA  CONST_38  H33  CAX  CAS  CBB   180.00   0.0  0
 NKA  CONST_39  CBG  NBF  CBD  NBE   180.00   0.0  0
 NKA  CONST_40  CBG  NBF  CBD  OBC     0.00   0.0  0
 NKA  CONST_41  H36  NBF  CBD  NBE     0.00   0.0  0
 NKA  Var_01    CAD  CAC  OAB  CAA   -18.95  30.0  1
 NKA  Var_02    H5   CAJ  OAI  CAA  -160.46  30.0  3
 NKA  Var_03    CBI  CBH  CAW  CAO   -71.02  30.0  2
 NKA  Var_04    CAX  CAS  SAR  NAQ    86.38  30.0  2
 NKA  Var_05    NAN  CAL  OAK  CAF  -177.29  30.0  2
 NKA  Var_06    CAS  SAR  NAQ  CAP    74.51  30.0  2
 NKA  Var_07    CBN  CBG  NBF  CBD    77.46  30.0  1
 NKA  Var_08    CAO  NAN  CAL  OAK  -169.89  30.0  1
 NKA  Var_09    SAR  NAQ  CAP  CAT   120.15  30.0  1
 NKA  Var_10    CBQ  CBP  NAQ  CAP    79.68  30.0  3
 NKA  Var_11    CBR  CBQ  CBP  NAQ  -178.59  30.0  3
 NKA  Var_12    H30  CBR  CBQ  CBP   177.85  30.0  3
 NKA  Var_13    H27  CBS  CBQ  CBP   178.60  30.0  3
 NKA  Var_14    H41  CBN  CBG  NBF  -179.12  30.0  3
 NKA  Var_15    H38  CBT  CBG  NBF    58.16  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
 NKA  chir_01  CAE  CAD  CAH  CAA  negativ
 NKA  chir_02  CAG  CAH  CAJ  CAF  positiv
 NKA  chir_03  CAA  OAB  OAI  CAE  positiv
 NKA  chir_04  CAD  CAE  CAC  CAF  negativ
 NKA  chir_05  CAF  OAK  CAD  CAG  positiv
 NKA  chir_06  CAO  NAN  CAW  CAT  negativ
 NKA  chir_07  CAT  OBO  CAO  CAP  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
 NKA  plan-1  CAW  0.020
 NKA  plan-1  CBH  0.020
 NKA  plan-1  CBI  0.020
 NKA  plan-1  CBJ  0.020
 NKA  plan-1  CBK  0.020
 NKA  plan-1  FBU  0.020
 NKA  plan-1  CBL  0.020
 NKA  plan-1  CBM  0.020
 NKA  plan-1  H16  0.020
 NKA  plan-1  H17  0.020
 NKA  plan-1  H18  0.020
 NKA  plan-1  H19  0.020
 NKA  plan-2  SAR  0.020
 NKA  plan-2  CAS  0.020
 NKA  plan-2  CAX  0.020
 NKA  plan-2  CBB  0.020
 NKA  plan-2  CBA  0.020
 NKA  plan-2  CAZ  0.020
 NKA  plan-2  NBE  0.020
 NKA  plan-2  CAY  0.020
 NKA  plan-2  OBC  0.020
 NKA  plan-2  CBD  0.020
 NKA  plan-2  NBF  0.020
 NKA  plan-2  H33  0.020
 NKA  plan-2  H34  0.020
 NKA  plan-2  H35  0.020
 NKA  plan-3  CBD  0.020
 NKA  plan-3  NBF  0.020
 NKA  plan-3  CBG  0.020
 NKA  plan-3  H36  0.020
 NKA  plan-4  OAK  0.020
 NKA  plan-4  CAL  0.020
 NKA  plan-4  OAM  0.020
 NKA  plan-4  NAN  0.020

