# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 14:58:50 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-(3-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](Cc1cccc(F)c1)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
 NJY  NJY  '(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-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 PERFECT
;

data_comp_NJY
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
 NJY  CAE  C  CR15  0  -0.363   -6.5431  -15.6170  20.3063
 NJY  CAH  C  CH2   0  -0.432   -7.8906  -15.4917  21.0070
 NJY  CAG  C  CR15  0  -0.352   -8.7023  -16.4680  20.1583
 NJY  CAJ  C  CH2   0  -0.178   -8.2227  -17.8932  20.4792
 NJY  OAI  O  O2    0  -0.484   -6.9226  -17.9194  21.0476
 NJY  CAA  C  CH1   0   0.319   -5.9972  -17.0542  20.4765
 NJY  OAB  O  O2    0  -0.499   -5.6242  -17.5101  19.2012
 NJY  CAC  C  CH2   0  -0.155   -5.8477  -16.5170  18.2167
 NJY  CAD  C  CR15  0  -0.335   -6.8633  -15.5573  18.8055
 NJY  CAF  C  CR15  0   0.080   -8.3537  -15.9748  18.7497
 NJY  OAK  O  O2    0  -0.497   -8.6765  -16.9746  17.7959
 NJY  CAL  C  C     0   0.752   -8.6786  -16.6293  16.5020
 NJY  OAM  O  O     0  -0.507   -8.4028  -15.5170  16.1001
 NJY  NAN  N  NH1   0  -0.668   -9.0300  -17.6794  15.7382
 NJY  CAO  C  CH1   0  -0.101   -8.9705  -17.6631  14.2909
 NJY  CAW  C  CH2   0  -0.530   -8.0214  -18.7663  13.8080
 NJY  CBH  C  CR6   0   0.159   -6.6475  -18.6286  14.4040
 NJY  CBM  C  CR16  0  -0.468   -5.7741  -17.6438  13.9452
 NJY  CBL  C  CR6   0   0.545   -4.5187  -17.5379  14.5101
 NJY  FBT  F  F     0  -0.318   -3.6799  -16.5956  14.0441
 NJY  CBK  C  CR16  0  -0.425   -4.0859  -18.3679  15.5267
 NJY  CBJ  C  CR16  0  -0.222   -4.9621  -19.3401  15.9860
 NJY  CBI  C  CR16  0  -0.332   -6.2282  -19.4705  15.4313
 NJY  CAT  C  CH1   0   0.056  -10.3878  -17.7696  13.7032
 NJY  OBO  O  OH1   0  -0.665  -10.9195  -19.0706  13.8129
 NJY  CAP  C  CH2   0  -0.356  -10.4787  -17.4075  12.2201
 NJY  NAQ  N  N     0  -0.562  -10.2614  -15.9808  11.9797
 NJY  CBP  C  CH2   0  -0.286  -11.4786  -15.1846  11.7763
 NJY  CBQ  C  CH1   0  -0.264  -12.2761  -14.9413  13.0536
 NJY  CBS  C  CH3   0  -0.657  -11.4623  -14.1773  14.0899
 NJY  CBR  C  CH3   0  -0.649  -13.5494  -14.1821  12.6929
 NJY  SAR  S  S     0   1.362   -8.9569  -15.5258  11.0657
 NJY  OAU  O  OS    0  -0.643   -7.8764  -16.4546  11.3620
 NJY  OAV  O  OS    0  -0.645   -8.7532  -14.1053  11.2961
 NJY  CAS  C  CR6   0  -0.211   -9.4169  -15.7386   9.3734
 NJY  CAX  C  CR16  0  -0.334  -10.0010  -14.6618   8.6996
 NJY  CBB  C  CR16  0  -0.248   -9.2384  -16.9845   8.7678
 NJY  CBA  C  CR16  0  -0.327   -9.6446  -17.2100   7.4604
 NJY  CAZ  C  CR56  0   0.190  -10.2389  -16.1580   6.7738
 NJY  NBE  N  N     0  -0.512  -10.7385  -16.0676   5.5009
 NJY  CAY  C  CR56  0   0.366  -10.3941  -14.9281   7.4169
 NJY  OBC  O  O     0  -0.459  -10.9879  -14.0867   6.5251
 NJY  CBD  C  CR5   0   0.721  -11.1630  -14.8367   5.4141
 NJY  NBF  N  NH1   0  -0.674  -11.7191  -14.2505   4.3618
 NJY  CBG  C  CH1   0  -0.112  -12.3580  -12.9362   4.3641
 NJY  CBU  C  CH3   0  -0.647  -13.7651  -12.9999   4.9476
 NJY  CBN  C  CH3   0  -0.666  -12.3633  -12.4007   2.9413
 NJY  H1   H  HCR5  0   0.265   -5.7988  -14.8830  20.6164
 NJY  H2   H  HCH2  0   0.253   -8.2788  -14.4746  20.9222
 NJY  H3   H  HCH2  0   0.255   -7.8650  -15.7469  22.0669
 NJY  H4   H  HCR5  0   0.263   -9.7787  -16.4101  20.3303
 NJY  H5   H  HCH2  0   0.236   -8.8782  -18.3243  21.2369
 NJY  H6   H  HCH2  0   0.223   -8.2758  -18.5431  19.6010
 NJY  H7   H  HCH1  0   0.227   -5.1317  -17.0876  21.1450
 NJY  H8   H  HCH2  0   0.237   -6.1488  -17.0086  17.2905
 NJY  H9   H  HCH2  0   0.216   -4.9198  -15.9743  18.0012
 NJY  H10  H  HCR5  0   0.269   -6.7344  -14.5596  18.3871
 NJY  H11  H  HCR5  0   0.262   -8.9545  -15.0838  18.5486
 NJY  H12  H  HNH1  0   0.399   -9.1762  -18.5651  16.2000
 NJY  H13  H  HCH1  0   0.263   -8.5638  -16.6928  14.0035
 NJY  H14  H  HCH2  0   0.266   -7.9579  -18.7341  12.7198
 NJY  H15  H  HCH2  0   0.254   -8.4342  -19.7421  14.0714
 NJY  H16  H  HCR6  0   0.273   -6.0673  -16.9741  13.1457
 NJY  H17  H  HCR6  0   0.274   -3.0953  -18.2570  15.9478
 NJY  H18  H  HCR6  0   0.263   -4.6504  -20.0032  16.7821
 NJY  H19  H  HCR6  0   0.251   -6.8954  -20.2407  15.7986
 NJY  H20  H  HCH1  0   0.238  -11.0050  -17.0568  14.2637
 NJY  H21  H  HOH1  0   0.454  -11.1241  -19.2500  14.7359
 NJY  H22  H  HCH2  0   0.272  -11.4817  -17.6615  11.8672
 NJY  H23  H  HCH2  0   0.276   -9.7898  -18.0205  11.6370
 NJY  H24  H  HCH2  0   0.260  -11.2072  -14.2094  11.3707
 NJY  H25  H  HCH2  0   0.250  -12.1118  -15.6774  11.0291
 NJY  H26  H  HCH1  0   0.235  -12.5787  -15.9057  13.4743
 NJY  H27  H  HCH3  0   0.229  -12.0456  -14.0187  14.9978
 NJY  H28  H  HCH3  0   0.233  -10.5500  -14.7018  14.3728
 NJY  H29  H  HCH3  0   0.218  -11.1736  -13.1964  13.7048
 NJY  H30  H  HCH3  0   0.234  -14.1564  -14.0032  13.5807
 NJY  H31  H  HCH3  0   0.219  -13.3148  -13.2113  12.2505
 NJY  H32  H  HCH3  0   0.230  -14.1606  -14.7359  11.9785
 NJY  H33  H  HCR6  0   0.301  -10.1292  -13.6879   9.1519
 NJY  H34  H  HCR6  0   0.283   -8.7672  -17.7902   9.3143
 NJY  H35  H  HCR6  0   0.271   -9.4970  -18.1747   6.9949
 NJY  H36  H  HNH1  0   0.410  -11.9161  -14.8652   3.5853
 NJY  H37  H  HCH1  0   0.257  -11.7459  -12.2716   4.9761
 NJY  H38  H  HCH3  0   0.236  -13.7591  -13.3749   5.9711
 NJY  H39  H  HCH3  0   0.235  -14.2134  -12.0059   4.9596
 NJY  H40  H  HCH3  0   0.227  -14.4025  -13.6511   4.3473
 NJY  H41  H  HCH3  0   0.243  -12.8117  -11.4084   2.9209
 NJY  H42  H  HCH3  0   0.244  -11.3528  -12.3260   2.5401
 NJY  H43  H  HCH3  0   0.230  -12.9503  -13.0438   2.2822

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
 NJY  CBN  CBG  single    1.520  0.020  1.520
 NJY  CBG  NBF  single    1.461  0.020  1.461
 NJY  CBG  CBU  single    1.525  0.020  1.525
 NJY  NBF  CBD  single    1.327  0.020  1.327
 NJY  CBD  NBE  aromatic  1.305  0.020  1.305
 NJY  CBD  OBC  aromatic  1.352  0.020  1.352
 NJY  NBE  CAZ  aromatic  1.370  0.020  1.370
 NJY  OBC  CAY  aromatic  1.362  0.020  1.362
 NJY  CAZ  CAY  aromatic  1.397  0.020  1.397
 NJY  CAZ  CBA  aromatic  1.390  0.020  1.390
 NJY  CAY  CAX  aromatic  1.368  0.020  1.368
 NJY  CBA  CBB  aromatic  1.387  0.020  1.387
 NJY  CAX  CAS  aromatic  1.398  0.020  1.398
 NJY  CBB  CAS  aromatic  1.397  0.020  1.397
 NJY  CAS  SAR  single    1.767  0.020  1.767
 NJY  SAR  OAU  double    1.455  0.020  1.455
 NJY  SAR  OAV  double    1.453  0.020  1.453
 NJY  SAR  NAQ  single    1.657  0.020  1.657
 NJY  CBP  NAQ  single    1.469  0.020  1.469
 NJY  CBP  CBQ  single    1.525  0.020  1.525
 NJY  NAQ  CAP  single    1.463  0.020  1.463
 NJY  CAP  CAT  single    1.529  0.020  1.529
 NJY  CBR  CBQ  single    1.526  0.020  1.526
 NJY  CBQ  CBS  single    1.523  0.020  1.523
 NJY  CAT  OBO  single    1.410  0.020  1.410
 NJY  CAT  CAO  single    1.538  0.020  1.538
 NJY  CAW  CBH  single    1.504  0.020  1.504
 NJY  CAW  CAO  single    1.533  0.020  1.533
 NJY  CBM  CBH  aromatic  1.394  0.020  1.394
 NJY  CBM  CBL  aromatic  1.381  0.020  1.381
 NJY  FBT  CBL  single    1.345  0.020  1.345
 NJY  CBH  CBI  aromatic  1.393  0.020  1.393
 NJY  CAO  NAN  single    1.449  0.020  1.449
 NJY  CBL  CBK  aromatic  1.382  0.020  1.382
 NJY  CBI  CBJ  aromatic  1.388  0.020  1.388
 NJY  CBK  CBJ  aromatic  1.387  0.020  1.387
 NJY  NAN  CAL  single    1.345  0.020  1.345
 NJY  OAM  CAL  double    1.214  0.020  1.214
 NJY  CAL  OAK  single    1.339  0.020  1.339
 NJY  OAK  CAF  single    1.419  0.020  1.419
 NJY  CAF  CAD  single    1.549  0.020  1.549
 NJY  CAF  CAG  single    1.533  0.020  1.533
 NJY  CAC  CAD  single    1.516  0.020  1.516
 NJY  CAC  OAB  single    1.416  0.020  1.416
 NJY  CAD  CAE  single    1.536  0.020  1.536
 NJY  CAG  CAJ  single    1.538  0.020  1.538
 NJY  CAG  CAH  single    1.527  0.020  1.527
 NJY  OAB  CAA  single    1.405  0.020  1.405
 NJY  CAJ  OAI  single    1.419  0.020  1.419
 NJY  CAE  CAH  single    1.524  0.020  1.524
 NJY  CAE  CAA  single    1.547  0.020  1.547
 NJY  CAA  OAI  single    1.390  0.020  1.390
 NJY  CAE  H1   single    0.970  0.020  1.090
 NJY  CAH  H2   single    0.970  0.020  1.090
 NJY  CAH  H3   single    0.970  0.020  1.090
 NJY  CAG  H4   single    0.970  0.020  1.090
 NJY  CAJ  H5   single    0.970  0.020  1.090
 NJY  CAJ  H6   single    0.970  0.020  1.090
 NJY  CAA  H7   single    0.970  0.020  1.090
 NJY  CAC  H8   single    0.970  0.020  1.090
 NJY  CAC  H9   single    0.970  0.020  1.090
 NJY  CAD  H10  single    0.970  0.020  1.090
 NJY  CAF  H11  single    0.970  0.020  1.090
 NJY  NAN  H12  single    0.860  0.020  1.020
 NJY  CAO  H13  single    0.970  0.020  1.090
 NJY  CAW  H14  single    0.970  0.020  1.090
 NJY  CAW  H15  single    0.970  0.020  1.090
 NJY  CBM  H16  single    0.930  0.020  1.080
 NJY  CBK  H17  single    0.930  0.020  1.080
 NJY  CBJ  H18  single    0.930  0.020  1.080
 NJY  CBI  H19  single    0.930  0.020  1.080
 NJY  CAT  H20  single    0.970  0.020  1.090
 NJY  OBO  H21  single    0.850  0.020  0.980
 NJY  CAP  H22  single    0.970  0.020  1.090
 NJY  CAP  H23  single    0.970  0.020  1.090
 NJY  CBP  H24  single    0.970  0.020  1.090
 NJY  CBP  H25  single    0.970  0.020  1.090
 NJY  CBQ  H26  single    0.970  0.020  1.090
 NJY  CBS  H27  single    0.970  0.020  1.090
 NJY  CBS  H28  single    0.970  0.020  1.090
 NJY  CBS  H29  single    0.970  0.020  1.090
 NJY  CBR  H30  single    0.970  0.020  1.090
 NJY  CBR  H31  single    0.970  0.020  1.090
 NJY  CBR  H32  single    0.970  0.020  1.090
 NJY  CAX  H33  single    0.930  0.020  1.080
 NJY  CBB  H34  single    0.930  0.020  1.080
 NJY  CBA  H35  single    0.930  0.020  1.080
 NJY  NBF  H36  single    0.860  0.020  1.020
 NJY  CBG  H37  single    0.970  0.020  1.090
 NJY  CBU  H38  single    0.970  0.020  1.090
 NJY  CBU  H39  single    0.970  0.020  1.090
 NJY  CBU  H40  single    0.970  0.020  1.090
 NJY  CBN  H41  single    0.970  0.020  1.090
 NJY  CBN  H42  single    0.970  0.020  1.090
 NJY  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
 NJY  H1   CAE  CAD  113.21  3.000
 NJY  H1   CAE  CAA  110.69  3.000
 NJY  CAD  CAE  CAA  102.55  3.000
 NJY  H1   CAE  CAH  114.67  3.000
 NJY  CAA  CAE  CAH  109.74  3.000
 NJY  CAD  CAE  CAH  105.18  3.000
 NJY  H3   CAH  H2   107.57  3.000
 NJY  H3   CAH  CAG  113.76  3.000
 NJY  H2   CAH  CAG  111.31  3.000
 NJY  H3   CAH  CAE  114.01  3.000
 NJY  H2   CAH  CAE  110.81  3.000
 NJY  CAG  CAH  CAE   99.32  3.000
 NJY  H4   CAG  CAF  110.61  3.000
 NJY  H4   CAG  CAJ  108.90  3.000
 NJY  CAF  CAG  CAJ  114.78  3.000
 NJY  H4   CAG  CAH  113.74  3.000
 NJY  CAJ  CAG  CAH  108.10  3.000
 NJY  CAF  CAG  CAH  100.61  3.000
 NJY  H6   CAJ  H5   107.08  3.000
 NJY  H6   CAJ  OAI  110.80  3.000
 NJY  H5   CAJ  OAI  105.37  3.000
 NJY  H6   CAJ  CAG  111.59  3.000
 NJY  H5   CAJ  CAG  108.90  3.000
 NJY  OAI  CAJ  CAG  112.74  3.000
 NJY  CAA  OAI  CAJ  115.72  3.000
 NJY  H7   CAA  OAB  109.56  3.000
 NJY  H7   CAA  OAI  104.87  3.000
 NJY  OAB  CAA  OAI  110.36  3.000
 NJY  H7   CAA  CAE  112.01  3.000
 NJY  OAI  CAA  CAE  112.87  3.000
 NJY  OAB  CAA  CAE  107.17  3.000
 NJY  CAC  OAB  CAA  111.20  3.000
 NJY  H9   CAC  H8   106.84  3.000
 NJY  H9   CAC  CAD  109.26  3.000
 NJY  H8   CAC  CAD  115.47  3.000
 NJY  H9   CAC  OAB  110.50  3.000
 NJY  H8   CAC  OAB  108.52  3.000
 NJY  CAD  CAC  OAB  106.24  3.000
 NJY  H10  CAD  CAF  110.30  3.000
 NJY  H10  CAD  CAC  110.56  3.000
 NJY  CAF  CAD  CAC  117.38  3.000
 NJY  H10  CAD  CAE  112.72  3.000
 NJY  CAC  CAD  CAE  102.43  3.000
 NJY  CAF  CAD  CAE  103.02  3.000
 NJY  H11  CAF  OAK  109.00  3.000
 NJY  H11  CAF  CAD  108.40  3.000
 NJY  OAK  CAF  CAD  115.66  3.000
 NJY  H11  CAF  CAG  107.84  3.000
 NJY  CAD  CAF  CAG  105.82  3.000
 NJY  OAK  CAF  CAG  109.83  3.000
 NJY  CAL  OAK  CAF  117.92  3.000
 NJY  NAN  CAL  OAM  125.90  3.000
 NJY  OAM  CAL  OAK  123.74  3.000
 NJY  NAN  CAL  OAK  110.35  3.000
 NJY  H12  NAN  CAO  118.22  3.000
 NJY  H12  NAN  CAL  117.58  3.000
 NJY  CAO  NAN  CAL  123.22  3.000
 NJY  H13  CAO  CAT  107.73  3.000
 NJY  H13  CAO  CAW  109.05  3.000
 NJY  CAT  CAO  CAW  113.59  3.000
 NJY  H13  CAO  NAN  106.78  3.000
 NJY  CAW  CAO  NAN  109.39  3.000
 NJY  CAT  CAO  NAN  110.07  3.000
 NJY  H15  CAW  H14  106.81  3.000
 NJY  H15  CAW  CBH  109.37  3.000
 NJY  H14  CAW  CBH  109.84  3.000
 NJY  H15  CAW  CAO  109.46  3.000
 NJY  H14  CAW  CAO  109.21  3.000
 NJY  CBH  CAW  CAO  112.01  3.000
 NJY  CBI  CBH  CBM  118.76  3.000
 NJY  CBI  CBH  CAW  120.79  3.000
 NJY  CBM  CBH  CAW  120.44  3.000
 NJY  H16  CBM  CBL  120.04  3.000
 NJY  H16  CBM  CBH  120.67  3.000
 NJY  CBL  CBM  CBH  119.29  3.000
 NJY  CBK  CBL  FBT  118.71  3.000
 NJY  CBK  CBL  CBM  122.66  3.000
 NJY  FBT  CBL  CBM  118.63  3.000
 NJY  H17  CBK  CBJ  121.42  3.000
 NJY  H17  CBK  CBL  120.76  3.000
 NJY  CBJ  CBK  CBL  117.82  3.000
 NJY  H18  CBJ  CBI  119.94  3.000
 NJY  H18  CBJ  CBK  119.42  3.000
 NJY  CBI  CBJ  CBK  120.64  3.000
 NJY  H19  CBI  CBJ  119.54  3.000
 NJY  H19  CBI  CBH  119.64  3.000
 NJY  CBJ  CBI  CBH  120.83  3.000
 NJY  H20  CAT  CAP  107.95  3.000
 NJY  H20  CAT  OBO  110.35  3.000
 NJY  CAP  CAT  OBO  105.76  3.000
 NJY  H20  CAT  CAO  106.16  3.000
 NJY  OBO  CAT  CAO  112.44  3.000
 NJY  CAP  CAT  CAO  114.13  3.000
 NJY  H21  OBO  CAT  109.08  3.000
 NJY  H23  CAP  H22  106.04  3.000
 NJY  H23  CAP  NAQ  111.49  3.000
 NJY  H22  CAP  NAQ  108.05  3.000
 NJY  H23  CAP  CAT  110.35  3.000
 NJY  H22  CAP  CAT  108.21  3.000
 NJY  NAQ  CAP  CAT  112.42  3.000
 NJY  SAR  NAQ  CBP  115.30  3.000
 NJY  CBP  NAQ  CAP  115.36  3.000
 NJY  SAR  NAQ  CAP  118.39  3.000
 NJY  H25  CBP  H24  106.99  3.000
 NJY  H25  CBP  CBQ  109.90  3.000
 NJY  H24  CBP  CBQ  107.39  3.000
 NJY  H25  CBP  NAQ  109.23  3.000
 NJY  H24  CBP  NAQ  109.27  3.000
 NJY  CBQ  CBP  NAQ  113.82  3.000
 NJY  H26  CBQ  CBR  107.37  3.000
 NJY  H26  CBQ  CBS  109.15  3.000
 NJY  CBR  CBQ  CBS  110.93  3.000
 NJY  H26  CBQ  CBP  109.01  3.000
 NJY  CBS  CBQ  CBP  111.74  3.000
 NJY  CBR  CBQ  CBP  108.52  3.000
 NJY  H29  CBS  H28  107.60  3.000
 NJY  H29  CBS  H27  107.71  3.000
 NJY  H28  CBS  H27  107.55  3.000
 NJY  H29  CBS  CBQ  110.59  3.000
 NJY  H28  CBS  CBQ  112.50  3.000
 NJY  H27  CBS  CBQ  110.71  3.000
 NJY  H32  CBR  H31  107.83  3.000
 NJY  H32  CBR  H30  107.73  3.000
 NJY  H31  CBR  H30  107.67  3.000
 NJY  H32  CBR  CBQ  111.70  3.000
 NJY  H31  CBR  CBQ  111.03  3.000
 NJY  H30  CBR  CBQ  110.72  3.000
 NJY  CAS  SAR  OAV  107.82  3.000
 NJY  OAV  SAR  OAU  119.17  3.000
 NJY  CAS  SAR  OAU  108.15  3.000
 NJY  OAV  SAR  NAQ  106.94  3.000
 NJY  OAU  SAR  NAQ  107.28  3.000
 NJY  CAS  SAR  NAQ  106.88  3.000
 NJY  CBB  CAS  CAX  122.10  3.000
 NJY  CBB  CAS  SAR  119.31  3.000
 NJY  CAX  CAS  SAR  118.53  3.000
 NJY  H33  CAX  CAY  122.25  3.000
 NJY  H33  CAX  CAS  122.79  3.000
 NJY  CAY  CAX  CAS  114.96  3.000
 NJY  H34  CBB  CBA  118.86  3.000
 NJY  H34  CBB  CAS  120.07  3.000
 NJY  CBA  CBB  CAS  121.07  3.000
 NJY  H35  CBA  CAZ  121.40  3.000
 NJY  H35  CBA  CBB  120.71  3.000
 NJY  CAZ  CBA  CBB  117.88  3.000
 NJY  CAY  CAZ  NBE  109.21  3.000
 NJY  CAY  CAZ  CBA  119.13  3.000
 NJY  NBE  CAZ  CBA  131.66  3.000
 NJY  CBD  NBE  CAZ  104.04  3.000
 NJY  OBC  CAY  CAZ  106.92  3.000
 NJY  CAZ  CAY  CAX  124.84  3.000
 NJY  OBC  CAY  CAX  128.24  3.000
 NJY  CBD  OBC  CAY  104.58  3.000
 NJY  NBF  CBD  OBC  117.45  3.000
 NJY  OBC  CBD  NBE  115.25  3.000
 NJY  NBF  CBD  NBE  127.29  3.000
 NJY  H36  NBF  CBG  117.61  3.000
 NJY  H36  NBF  CBD  115.00  3.000
 NJY  CBG  NBF  CBD  125.41  3.000
 NJY  H37  CBG  CBN  108.20  3.000
 NJY  H37  CBG  CBU  109.17  3.000
 NJY  CBN  CBG  CBU  111.70  3.000
 NJY  H37  CBG  NBF  107.66  3.000
 NJY  CBU  CBG  NBF  111.50  3.000
 NJY  CBN  CBG  NBF  108.48  3.000
 NJY  H40  CBU  H39  108.05  3.000
 NJY  H40  CBU  H38  108.33  3.000
 NJY  H39  CBU  H38  107.79  3.000
 NJY  H40  CBU  CBG  110.70  3.000
 NJY  H39  CBU  CBG  110.22  3.000
 NJY  H38  CBU  CBG  111.63  3.000
 NJY  H43  CBN  H42  108.46  3.000
 NJY  H43  CBN  H41  107.70  3.000
 NJY  H42  CBN  H41  108.21  3.000
 NJY  H43  CBN  CBG  111.05  3.000
 NJY  H42  CBN  CBG  111.43  3.000
 NJY  H41  CBN  CBG  109.87  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
 NJY  CONST_01  CBK  CBL  CBM  CBH     0.00   0.0  0
 NJY  CONST_02  CBK  CBJ  CBI  CBH     0.00   0.0  0
 NJY  CONST_03  CBJ  CBI  CBH  CBM     0.00   0.0  0
 NJY  CONST_04  CBJ  CBK  CBL  CBM     0.00   0.0  0
 NJY  CONST_05  CBI  CBH  CBM  CBL     0.00   0.0  0
 NJY  CONST_06  CBI  CBJ  CBK  CBL     0.00   0.0  0
 NJY  CONST_07  OBC  CAY  CAX  CAS   180.00   0.0  0
 NJY  CONST_08  CAZ  CAY  CAX  CAS     0.00   0.0  0
 NJY  CONST_09  CAZ  CBA  CBB  CAS     0.00   0.0  0
 NJY  CONST_10  CBD  OBC  CAY  CAX   180.00   0.0  0
 NJY  CONST_11  NBE  CAZ  CAY  CAX   180.00   0.0  0
 NJY  CONST_12  CBA  CAZ  CAY  CAX     0.00   0.0  0
 NJY  CONST_13  CBA  CBB  CAS  CAX     0.00   0.0  0
 NJY  CONST_14  NBE  CAZ  CBA  CBB   180.00   0.0  0
 NJY  CONST_15  CAY  CAZ  CBA  CBB     0.00   0.0  0
 NJY  CONST_16  CAY  CAX  CAS  CBB     0.00   0.0  0
 NJY  CONST_17  CBD  NBE  CAZ  CBA   180.00   0.0  0
 NJY  CONST_18  OBC  CAY  CAZ  CBA   180.00   0.0  0
 NJY  CONST_19  OBC  CBD  NBE  CAZ     0.00   0.0  0
 NJY  CONST_20  CBD  OBC  CAY  CAZ     0.00   0.0  0
 NJY  CONST_21  CAY  OBC  CBD  NBE     0.00   0.0  0
 NJY  CONST_22  OBC  CAY  CAZ  NBE     0.00   0.0  0
 NJY  CONST_23  CBD  NBE  CAZ  CAY     0.00   0.0  0
 NJY  CONST_24  CBL  CBM  CBH  CAW   180.00   0.0  0
 NJY  CONST_25  CBJ  CBI  CBH  CAW   180.00   0.0  0
 NJY  CONST_26  FBT  CBL  CBM  CBH   180.00   0.0  0
 NJY  CONST_27  CBJ  CBK  CBL  FBT   180.00   0.0  0
 NJY  CONST_28  CAY  CAX  CAS  SAR   180.00   0.0  0
 NJY  CONST_29  CBA  CBB  CAS  SAR   180.00   0.0  0
 NJY  CONST_30  NBF  CBD  NBE  CAZ   180.00   0.0  0
 NJY  CONST_31  NBF  CBD  OBC  CAY   180.00   0.0  0
 NJY  CONST_32  H18  CBJ  CBI  CBH   180.00   0.0  0
 NJY  CONST_33  H19  CBI  CBH  CBM   180.00   0.0  0
 NJY  CONST_34  H17  CBK  CBL  CBM   180.00   0.0  0
 NJY  CONST_35  H16  CBM  CBL  CBK   180.00   0.0  0
 NJY  CONST_36  H35  CBA  CBB  CAS   180.00   0.0  0
 NJY  CONST_37  H34  CBB  CAS  CAX   180.00   0.0  0
 NJY  CONST_38  H33  CAX  CAS  CBB   180.00   0.0  0
 NJY  CONST_39  CBG  NBF  CBD  NBE   180.00   0.0  0
 NJY  CONST_40  CBG  NBF  CBD  OBC     0.00   0.0  0
 NJY  CONST_41  H36  NBF  CBD  NBE     0.00   0.0  0
 NJY  Var_01    CAD  CAC  OAB  CAA   -20.78  30.0  1
 NJY  Var_02    H5   CAJ  OAI  CAA  -160.09  30.0  3
 NJY  Var_03    CBM  CBH  CAW  CAO   -75.01  30.0  2
 NJY  Var_04    CAX  CAS  SAR  NAQ    90.66  30.0  2
 NJY  Var_05    NAN  CAL  OAK  CAF  -178.73  30.0  1
 NJY  Var_06    CAS  SAR  NAQ  CAP    80.65  30.0  1
 NJY  Var_07    CBN  CBG  NBF  CBD   157.81  30.0  1
 NJY  Var_08    CAO  NAN  CAL  OAK  -172.48  30.0  2
 NJY  Var_09    SAR  NAQ  CAP  CAT   117.22  30.0  1
 NJY  Var_10    CBQ  CBP  NAQ  CAP    73.66  30.0  2
 NJY  Var_11    CBR  CBQ  CBP  NAQ  -176.58  30.0  3
 NJY  Var_12    H30  CBR  CBQ  CBP   179.06  30.0  3
 NJY  Var_13    H27  CBS  CBQ  CBP  -179.61  30.0  3
 NJY  Var_14    H41  CBN  CBG  NBF  -178.51  30.0  3
 NJY  Var_15    H38  CBU  CBG  NBF    59.00  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
 NJY  chir_01  CAE  CAD  CAH  CAA  negativ
 NJY  chir_02  CAG  CAH  CAJ  CAF  positiv
 NJY  chir_03  CAA  OAB  OAI  CAE  positiv
 NJY  chir_04  CAD  CAE  CAC  CAF  negativ
 NJY  chir_05  CAF  OAK  CAD  CAG  positiv
 NJY  chir_06  CAO  NAN  CAW  CAT  negativ
 NJY  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
 NJY  plan-1  CAW  0.020
 NJY  plan-1  CBH  0.020
 NJY  plan-1  CBM  0.020
 NJY  plan-1  CBL  0.020
 NJY  plan-1  FBT  0.020
 NJY  plan-1  CBK  0.020
 NJY  plan-1  CBJ  0.020
 NJY  plan-1  CBI  0.020
 NJY  plan-1  H16  0.020
 NJY  plan-1  H17  0.020
 NJY  plan-1  H18  0.020
 NJY  plan-1  H19  0.020
 NJY  plan-2  SAR  0.020
 NJY  plan-2  CAS  0.020
 NJY  plan-2  CAX  0.020
 NJY  plan-2  CBB  0.020
 NJY  plan-2  CBA  0.020
 NJY  plan-2  CAZ  0.020
 NJY  plan-2  NBE  0.020
 NJY  plan-2  CAY  0.020
 NJY  plan-2  OBC  0.020
 NJY  plan-2  CBD  0.020
 NJY  plan-2  NBF  0.020
 NJY  plan-2  H33  0.020
 NJY  plan-2  H34  0.020
 NJY  plan-2  H35  0.020
 NJY  plan-3  CBD  0.020
 NJY  plan-3  NBF  0.020
 NJY  plan-3  CBG  0.020
 NJY  plan-3  H36  0.020
 NJY  plan-4  OAK  0.020
 NJY  plan-4  CAL  0.020
 NJY  plan-4  OAM  0.020
 NJY  plan-4  NAN  0.020

