# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 23:28:09 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O
#
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
 NFJ  NFJ  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate'  ligand  86  42  .  2022-07-22  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_NFJ
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
 NFJ  C13   C  CH2   0  -0.417   4.8572   3.7340  -2.1145
 NFJ  C15   C  CH2   0  -0.342   1.8170   1.6233   0.0598
 NFJ  C20   C  C     0   0.774  -2.9237   0.8892  -0.3832
 NFJ  C24   C  CH2   0  -0.201  -5.4694   0.9194  -2.3124
 NFJ  C26   C  CR15  0  -0.420  -6.1196  -0.7862  -0.8120
 NFJ  C28   C  CH2   0  -0.466  -5.5618  -2.0631  -0.1887
 NFJ  C01   C  CR6   0   0.101   3.0288  -3.4143   0.9881
 NFJ  C02   C  CR16  0  -0.290   3.5874  -3.0826  -0.2439
 NFJ  C03   C  CR16  0  -0.206   4.0111  -1.7927  -0.5117
 NFJ  C04   C  CR6   0  -0.210   3.8788  -0.8198   0.4706
 NFJ  C05   C  CR16  0  -0.262   3.3466  -1.1335   1.7151
 NFJ  C06   C  CR16  0  -0.285   2.9145  -2.4283   1.9643
 NFJ  C11   C  CH2   0  -0.323   3.1096   1.8585  -2.1079
 NFJ  C12   C  CH1   0  -0.200   3.4180   3.3262  -2.4439
 NFJ  C14   C  CH2   0  -0.441   2.4294   4.3303  -1.8439
 NFJ  C16   C  CH1   0   0.004   0.6688   0.7848  -0.5117
 NFJ  C18   C  CH1   0  -0.087  -0.5897   0.9320   0.3570
 NFJ  C23   C  CR15  0   0.009  -5.1889   0.4275  -0.9029
 NFJ  C27   C  CR15  0   0.331  -6.3629  -1.1858  -2.2853
 NFJ  C29   C  CH2   0  -0.187  -4.9942  -2.8037  -1.3931
 NFJ  C31   C  CH2   0  -0.561  -0.4340   0.3484   1.7748
 NFJ  C32   C  CR6   0   0.147  -1.7093   0.4683   2.5588
 NFJ  C33   C  CR16  0  -0.309  -2.6156  -0.5872   2.6137
 NFJ  C34   C  CR16  0  -0.238  -3.8257  -0.4521   3.2813
 NFJ  C35   C  CR16  0  -0.268  -4.1427   0.7433   3.9115
 NFJ  C36   C  CR16  0  -0.242  -3.2409   1.7996   3.8715
 NFJ  C37   C  CR16  0  -0.289  -2.0367   1.6618   3.1968
 NFJ  C38   C  CH3   0  -0.692   3.7724  -5.5980   1.9090
 NFJ  C39   C  CH3   0  -0.675   0.9866   4.1738  -2.3044
 NFJ  C40   C  CH3   0  -0.670   5.9027   3.1350  -3.0456
 NFJ  C41   C  CH1   0  -0.005   2.6167  -4.8370   1.2662
 NFJ  N10   N  N     0  -0.581   3.0660   1.5202  -0.6835
 NFJ  N19   N  NH1   0  -0.664  -1.7057   0.3132  -0.3185
 NFJ  O08   O  OS    0  -0.653   4.5341   1.5326   1.3638
 NFJ  O09   O  OS    0  -0.643   5.4558   0.7856  -0.8479
 NFJ  O17   O  OH1   0  -0.647   1.0051  -0.5581  -0.7456
 NFJ  O21   O  O     0  -0.505  -3.1690   2.0516  -0.1443
 NFJ  O22   O  O2    0  -0.489  -3.8376  -0.0045  -0.7818
 NFJ  O25   O  O     0  -0.500  -5.6553  -0.2564  -3.0743
 NFJ  O30   O  O2    0  -0.498  -5.8687  -2.4693  -2.4676
 NFJ  O42   O  OH1   0  -0.664   1.4782  -4.8091   2.0951
 NFJ  S07   S  S     0   1.381   4.3490   0.8473   0.0928
 NFJ  H131  H  HCH2  0   0.221   4.9261   4.8240  -2.1787
 NFJ  H132  H  HCH2  0   0.210   5.0850   3.4881  -1.0739
 NFJ  H151  H  HCH2  0   0.278   1.4933   2.6653   0.0990
 NFJ  H152  H  HCH2  0   0.271   2.0025   1.3517   1.0999
 NFJ  H241  H  HCH2  0   0.253  -4.6574   1.5036  -2.7470
 NFJ  H261  H  HCR5  0   0.294  -7.0462  -0.4714  -0.3319
 NFJ  H281  H  HCH2  0   0.257  -4.8179  -1.8851   0.5867
 NFJ  H282  H  HCH2  0   0.254  -6.3747  -2.6377   0.2574
 NFJ  H021  H  HCR6  0   0.270   3.6831  -3.8391  -1.0131
 NFJ  H031  H  HCR6  0   0.281   4.4263  -1.5536  -1.4813
 NFJ  H051  H  HCR6  0   0.290   3.2668  -0.3860   2.4929
 NFJ  H061  H  HCR6  0   0.271   2.4970  -2.6641   2.9336
 NFJ  H111  H  HCH2  0   0.263   2.1475   1.5814  -2.5401
 NFJ  H112  H  HCH2  0   0.274   3.8353   1.2160  -2.6038
 NFJ  H121  H  HCH1  0   0.218   3.3061   3.3818  -3.5358
 NFJ  H141  H  HCH2  0   0.220   2.4928   4.3079  -0.7515
 NFJ  H142  H  HCH2  0   0.235   2.7666   5.3304  -2.1289
 NFJ  H161  H  HCH1  0   0.251   0.3996   1.1811  -1.4949
 NFJ  H181  H  HCH1  0   0.271  -0.8100   1.9977   0.4421
 NFJ  H231  H  HCR5  0   0.266  -5.4150   1.1773  -0.1456
 NFJ  H271  H  HCR5  0   0.220  -7.4194  -1.1870  -2.5767
 NFJ  H291  H  HCH2  0   0.218  -3.9677  -2.4943  -1.6101
 NFJ  H292  H  HCH2  0   0.236  -5.0034  -3.8877  -1.2755
 NFJ  H311  H  HCH2  0   0.245  -0.1453  -0.7048   1.7099
 NFJ  H312  H  HCH2  0   0.266   0.3703   0.8676   2.3009
 NFJ  H331  H  HCR6  0   0.246  -2.3707  -1.5280   2.1342
 NFJ  H341  H  HCR6  0   0.251  -4.5195  -1.2828   3.3101
 NFJ  H351  H  HCR6  0   0.252  -5.0834   0.8500   4.4364
 NFJ  H361  H  HCR6  0   0.252  -3.4771   2.7330   4.3668
 NFJ  H371  H  HCR6  0   0.245  -1.3413   2.4930   3.1663
 NFJ  H381  H  HCH3  0   0.240   4.6380  -5.6214   1.2472
 NFJ  H383  H  HCH3  0   0.236   4.0723  -5.1287   2.8472
 NFJ  H382  H  HCH3  0   0.242   3.4858  -6.6317   2.1137
 NFJ  H393  H  HCH3  0   0.212   0.5450   3.2175  -2.0224
 NFJ  H391  H  HCH3  0   0.236   0.3552   4.9537  -1.8778
 NFJ  H392  H  HCH3  0   0.227   0.9146   4.2504  -3.3909
 NFJ  H401  H  HCH3  0   0.225   6.9064   3.4558  -2.7640
 NFJ  H402  H  HCH3  0   0.227   5.8962   2.0464  -3.0321
 NFJ  H403  H  HCH3  0   0.213   5.7320   3.4555  -4.0753
 NFJ  H411  H  HCH1  0   0.226   2.3840  -5.3164   0.3053
 NFJ  H191  H  HNH1  0   0.393  -1.6486  -0.6813  -0.4810
 NFJ  H171  H  HOH1  0   0.449   1.3594  -0.9530   0.0576
 NFJ  H421  H  HOH1  0   0.457   1.2809  -5.7118   2.3648
 NFJ  H242  H  HCH2  0   0.224  -6.3714   1.5444  -2.3066

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
 NFJ  O42  C41   single    1.409  0.020  1.409
 NFJ  C41  C38   single    1.526  0.020  1.526
 NFJ  C41  C01   single    1.507  0.020  1.507
 NFJ  C06  C01   aromatic  1.392  0.020  1.392
 NFJ  C06  C05   aromatic  1.388  0.020  1.388
 NFJ  C01  C02   aromatic  1.393  0.020  1.393
 NFJ  C13  C40   single    1.523  0.020  1.523
 NFJ  C13  C12   single    1.532  0.020  1.532
 NFJ  C05  C04   aromatic  1.389  0.020  1.389
 NFJ  C11  C12   single    1.537  0.020  1.537
 NFJ  C11  N10   single    1.465  0.020  1.465
 NFJ  O17  C16   single    1.404  0.020  1.404
 NFJ  C02  C03   aromatic  1.384  0.020  1.384
 NFJ  C12  C14   single    1.532  0.020  1.532
 NFJ  C15  C16   single    1.532  0.020  1.532
 NFJ  C15  N10   single    1.457  0.020  1.457
 NFJ  C16  C18   single    1.536  0.020  1.536
 NFJ  N10  S07   single    1.644  0.020  1.644
 NFJ  C04  C03   aromatic  1.389  0.020  1.389
 NFJ  C04  S07   single    1.773  0.020  1.773
 NFJ  C14  C39   single    1.523  0.020  1.523
 NFJ  S07  O09   double    1.454  0.020  1.454
 NFJ  S07  O08   double    1.456  0.020  1.456
 NFJ  C18  C31   single    1.541  0.020  1.541
 NFJ  C18  N19   single    1.444  0.020  1.444
 NFJ  C31  C32   single    1.502  0.020  1.502
 NFJ  N19  C20   single    1.349  0.020  1.349
 NFJ  C20  O22   single    1.339  0.020  1.339
 NFJ  C20  O21   double    1.212  0.020  1.212
 NFJ  C32  C33   aromatic  1.392  0.020  1.392
 NFJ  C32  C37   aromatic  1.392  0.020  1.392
 NFJ  O22  C23   single    1.424  0.020  1.424
 NFJ  C33  C34   aromatic  1.389  0.020  1.389
 NFJ  C37  C36   aromatic  1.387  0.020  1.387
 NFJ  O25  C24   single    1.413  0.020  1.413
 NFJ  O25  C27   single    1.410  0.020  1.410
 NFJ  C24  C23   single    1.519  0.020  1.519
 NFJ  C23  C26   single    1.532  0.020  1.532
 NFJ  C29  O30   single    1.425  0.020  1.425
 NFJ  C29  C28   single    1.524  0.020  1.524
 NFJ  O30  C27   single    1.387  0.020  1.387
 NFJ  C34  C35   aromatic  1.388  0.020  1.388
 NFJ  C27  C26   single    1.546  0.020  1.546
 NFJ  C26  C28   single    1.527  0.020  1.527
 NFJ  C36  C35   aromatic  1.389  0.020  1.389
 NFJ  C13  H131  single    0.970  0.020  1.090
 NFJ  C13  H132  single    0.970  0.020  1.090
 NFJ  C15  H151  single    0.970  0.020  1.090
 NFJ  C15  H152  single    0.970  0.020  1.090
 NFJ  C24  H242  single    0.970  0.020  1.090
 NFJ  C24  H241  single    0.970  0.020  1.090
 NFJ  C26  H261  single    0.970  0.020  1.090
 NFJ  C28  H281  single    0.970  0.020  1.090
 NFJ  C28  H282  single    0.970  0.020  1.090
 NFJ  C02  H021  single    0.930  0.020  1.080
 NFJ  C03  H031  single    0.930  0.020  1.080
 NFJ  C05  H051  single    0.930  0.020  1.080
 NFJ  C06  H061  single    0.930  0.020  1.080
 NFJ  C11  H111  single    0.970  0.020  1.090
 NFJ  C11  H112  single    0.970  0.020  1.090
 NFJ  C12  H121  single    0.970  0.020  1.090
 NFJ  C14  H141  single    0.970  0.020  1.090
 NFJ  C14  H142  single    0.970  0.020  1.090
 NFJ  C16  H161  single    0.970  0.020  1.090
 NFJ  C18  H181  single    0.970  0.020  1.090
 NFJ  C23  H231  single    0.970  0.020  1.090
 NFJ  C27  H271  single    0.970  0.020  1.090
 NFJ  C29  H291  single    0.970  0.020  1.090
 NFJ  C29  H292  single    0.970  0.020  1.090
 NFJ  C31  H311  single    0.970  0.020  1.090
 NFJ  C31  H312  single    0.970  0.020  1.090
 NFJ  C33  H331  single    0.930  0.020  1.080
 NFJ  C34  H341  single    0.930  0.020  1.080
 NFJ  C35  H351  single    0.930  0.020  1.080
 NFJ  C36  H361  single    0.930  0.020  1.080
 NFJ  C37  H371  single    0.930  0.020  1.080
 NFJ  C38  H381  single    0.970  0.020  1.090
 NFJ  C38  H383  single    0.970  0.020  1.090
 NFJ  C38  H382  single    0.970  0.020  1.090
 NFJ  C39  H393  single    0.970  0.020  1.090
 NFJ  C39  H391  single    0.970  0.020  1.090
 NFJ  C39  H392  single    0.970  0.020  1.090
 NFJ  C40  H401  single    0.970  0.020  1.090
 NFJ  C40  H402  single    0.970  0.020  1.090
 NFJ  C40  H403  single    0.970  0.020  1.090
 NFJ  C41  H411  single    0.970  0.020  1.090
 NFJ  N19  H191  single    0.890  0.020  1.040
 NFJ  O17  H171  single    0.850  0.020  0.980
 NFJ  O42  H421  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
 NFJ  H132  C13  H131  105.47  3.000
 NFJ  H132  C13  C40   110.52  3.000
 NFJ  H131  C13  C40   108.23  3.000
 NFJ  H132  C13  C12   109.91  3.000
 NFJ  H131  C13  C12   108.16  3.000
 NFJ  C40   C13  C12   114.13  3.000
 NFJ  H152  C15  H151  104.70  3.000
 NFJ  H152  C15  N10   108.85  3.000
 NFJ  H151  C15  N10   109.88  3.000
 NFJ  H152  C15  C16   110.29  3.000
 NFJ  H151  C15  C16   108.27  3.000
 NFJ  N10   C15  C16   114.41  3.000
 NFJ  O22   C20  O21   124.11  3.000
 NFJ  O21   C20  N19   125.66  3.000
 NFJ  O22   C20  N19   110.22  3.000
 NFJ  H241  C24  H242  108.00  3.000
 NFJ  H241  C24  O25   109.19  3.000
 NFJ  H242  C24  O25   111.62  3.000
 NFJ  H241  C24  C23   113.94  3.000
 NFJ  H242  C24  C23   109.35  3.000
 NFJ  O25   C24  C23   104.78  3.000
 NFJ  H261  C26  C27   111.14  3.000
 NFJ  H261  C26  C23   108.29  3.000
 NFJ  C27   C26  C23   104.12  3.000
 NFJ  H261  C26  C28   111.86  3.000
 NFJ  C27   C26  C28   103.32  3.000
 NFJ  C23   C26  C28   117.70  3.000
 NFJ  H282  C28  H281  107.69  3.000
 NFJ  H282  C28  C29   110.18  3.000
 NFJ  H281  C28  C29   112.82  3.000
 NFJ  H282  C28  C26   109.59  3.000
 NFJ  H281  C28  C26   113.80  3.000
 NFJ  C29   C28  C26   102.71  3.000
 NFJ  C41   C01  C06   121.11  3.000
 NFJ  C06   C01  C02   118.98  3.000
 NFJ  C41   C01  C02   119.85  3.000
 NFJ  H021  C02  C03   119.11  3.000
 NFJ  H021  C02  C01   119.82  3.000
 NFJ  C03   C02  C01   121.06  3.000
 NFJ  H031  C03  C04   121.05  3.000
 NFJ  H031  C03  C02   119.81  3.000
 NFJ  C04   C03  C02   119.14  3.000
 NFJ  S07   C04  C05   120.32  3.000
 NFJ  S07   C04  C03   118.86  3.000
 NFJ  C05   C04  C03   120.78  3.000
 NFJ  H051  C05  C06   119.52  3.000
 NFJ  H051  C05  C04   121.08  3.000
 NFJ  C06   C05  C04   119.40  3.000
 NFJ  H061  C06  C05   119.00  3.000
 NFJ  H061  C06  C01   120.38  3.000
 NFJ  C05   C06  C01   120.62  3.000
 NFJ  H112  C11  H111  104.93  3.000
 NFJ  H112  C11  N10   109.05  3.000
 NFJ  H111  C11  N10   107.48  3.000
 NFJ  H112  C11  C12   109.28  3.000
 NFJ  H111  C11  C12   109.46  3.000
 NFJ  N10   C11  C12   116.05  3.000
 NFJ  H121  C12  C14   106.88  3.000
 NFJ  H121  C12  C11   104.18  3.000
 NFJ  C14   C12  C11   114.26  3.000
 NFJ  H121  C12  C13   107.21  3.000
 NFJ  C14   C12  C13   110.35  3.000
 NFJ  C11   C12  C13   113.31  3.000
 NFJ  H142  C14  H141  105.13  3.000
 NFJ  H142  C14  C39   107.91  3.000
 NFJ  H141  C14  C39   110.77  3.000
 NFJ  H142  C14  C12   107.37  3.000
 NFJ  H141  C14  C12   109.89  3.000
 NFJ  C39   C14  C12   115.20  3.000
 NFJ  H161  C16  O17   104.82  3.000
 NFJ  H161  C16  C18   105.78  3.000
 NFJ  O17   C16  C18   112.46  3.000
 NFJ  H161  C16  C15   108.76  3.000
 NFJ  C18   C16  C15   110.52  3.000
 NFJ  O17   C16  C15   113.95  3.000
 NFJ  H181  C18  N19   107.39  3.000
 NFJ  H181  C18  C31   108.57  3.000
 NFJ  N19   C18  C31   110.25  3.000
 NFJ  H181  C18  C16   107.63  3.000
 NFJ  N19   C18  C16   109.12  3.000
 NFJ  C31   C18  C16   113.65  3.000
 NFJ  H231  C23  O22   110.28  3.000
 NFJ  H231  C23  C26   112.21  3.000
 NFJ  O22   C23  C26   109.33  3.000
 NFJ  H231  C23  C24   112.57  3.000
 NFJ  C26   C23  C24   101.50  3.000
 NFJ  O22   C23  C24   110.64  3.000
 NFJ  H271  C27  O30   107.91  3.000
 NFJ  H271  C27  O25   109.62  3.000
 NFJ  O30   C27  O25   110.95  3.000
 NFJ  H271  C27  C26   113.91  3.000
 NFJ  O30   C27  C26   107.96  3.000
 NFJ  O25   C27  C26   106.50  3.000
 NFJ  H292  C29  H291  108.08  3.000
 NFJ  H292  C29  O30   108.02  3.000
 NFJ  H291  C29  O30   111.10  3.000
 NFJ  H292  C29  C28   113.26  3.000
 NFJ  H291  C29  C28   111.65  3.000
 NFJ  O30   C29  C28   104.68  3.000
 NFJ  H312  C31  H311  106.96  3.000
 NFJ  H312  C31  C32   109.63  3.000
 NFJ  H311  C31  C32   109.39  3.000
 NFJ  H312  C31  C18   109.72  3.000
 NFJ  H311  C31  C18   109.67  3.000
 NFJ  C32   C31  C18   111.36  3.000
 NFJ  C37   C32  C33   118.60  3.000
 NFJ  C37   C32  C31   120.49  3.000
 NFJ  C33   C32  C31   120.86  3.000
 NFJ  H331  C33  C34   119.60  3.000
 NFJ  H331  C33  C32   119.56  3.000
 NFJ  C34   C33  C32   120.83  3.000
 NFJ  H341  C34  C35   120.16  3.000
 NFJ  H341  C34  C33   119.77  3.000
 NFJ  C35   C34  C33   120.07  3.000
 NFJ  H351  C35  C36   120.20  3.000
 NFJ  H351  C35  C34   120.23  3.000
 NFJ  C36   C35  C34   119.57  3.000
 NFJ  H361  C36  C37   119.84  3.000
 NFJ  H361  C36  C35   120.04  3.000
 NFJ  C37   C36  C35   120.12  3.000
 NFJ  H371  C37  C36   119.63  3.000
 NFJ  H371  C37  C32   119.56  3.000
 NFJ  C36   C37  C32   120.81  3.000
 NFJ  H382  C38  H383  108.55  3.000
 NFJ  H382  C38  H381  107.57  3.000
 NFJ  H383  C38  H381  108.24  3.000
 NFJ  H382  C38  C41   110.63  3.000
 NFJ  H383  C38  C41   110.86  3.000
 NFJ  H381  C38  C41   110.88  3.000
 NFJ  H392  C39  H391  107.52  3.000
 NFJ  H392  C39  H393  106.99  3.000
 NFJ  H391  C39  H393  106.95  3.000
 NFJ  H392  C39  C14   110.88  3.000
 NFJ  H391  C39  C14   110.91  3.000
 NFJ  H393  C39  C14   113.31  3.000
 NFJ  H403  C40  H402  107.72  3.000
 NFJ  H403  C40  H401  107.52  3.000
 NFJ  H402  C40  H401  107.24  3.000
 NFJ  H403  C40  C13   110.72  3.000
 NFJ  H402  C40  C13   112.43  3.000
 NFJ  H401  C40  C13   110.99  3.000
 NFJ  H411  C41  O42   110.61  3.000
 NFJ  H411  C41  C38   108.14  3.000
 NFJ  O42   C41  C38   111.97  3.000
 NFJ  H411  C41  C01   107.96  3.000
 NFJ  C38   C41  C01   109.97  3.000
 NFJ  O42   C41  C01   108.12  3.000
 NFJ  S07   N10  C11   122.05  3.000
 NFJ  S07   N10  C15   117.20  3.000
 NFJ  C11   N10  C15   120.35  3.000
 NFJ  H191  N19  C18   117.00  3.000
 NFJ  H191  N19  C20   117.65  3.000
 NFJ  C18   N19  C20   122.51  3.000
 NFJ  H171  O17  C16   109.97  3.000
 NFJ  C23   O22  C20   118.07  3.000
 NFJ  C27   O25  C24   108.23  3.000
 NFJ  C29   O30  C27   109.67  3.000
 NFJ  H421  O42  C41   108.18  3.000
 NFJ  O09   S07  O08   119.21  3.000
 NFJ  O08   S07  N10   108.60  3.000
 NFJ  O09   S07  N10   107.82  3.000
 NFJ  O08   S07  C04   106.88  3.000
 NFJ  O09   S07  C04   107.45  3.000
 NFJ  N10   S07  C04   106.17  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
 NFJ  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 NFJ  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 NFJ  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 NFJ  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 NFJ  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 NFJ  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 NFJ  CONST_07  C35   C34  C33  C32     0.00   0.0  0
 NFJ  CONST_08  C35   C36  C37  C32     0.00   0.0  0
 NFJ  CONST_09  C36   C37  C32  C33     0.00   0.0  0
 NFJ  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 NFJ  CONST_11  C37   C32  C33  C34     0.00   0.0  0
 NFJ  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 NFJ  CONST_13  S07   C04  C03  C02   180.00   0.0  0
 NFJ  CONST_14  C41   C01  C02  C03   180.00   0.0  0
 NFJ  CONST_15  C41   C01  C06  C05   180.00   0.0  0
 NFJ  CONST_16  S07   C04  C05  C06   180.00   0.0  0
 NFJ  CONST_17  C34   C33  C32  C31   180.00   0.0  0
 NFJ  CONST_18  C36   C37  C32  C31   180.00   0.0  0
 NFJ  CONST_19  H051  C05  C06  C01   180.00   0.0  0
 NFJ  CONST_20  H031  C03  C02  C01   180.00   0.0  0
 NFJ  CONST_21  H061  C06  C01  C02   180.00   0.0  0
 NFJ  CONST_22  H021  C02  C03  C04   180.00   0.0  0
 NFJ  CONST_23  H341  C34  C33  C32   180.00   0.0  0
 NFJ  CONST_24  H361  C36  C37  C32   180.00   0.0  0
 NFJ  CONST_25  H371  C37  C32  C33   180.00   0.0  0
 NFJ  CONST_26  H351  C35  C34  C33   180.00   0.0  0
 NFJ  CONST_27  H331  C33  C34  C35   180.00   0.0  0
 NFJ  Var_01    O30   C29  C28  C26   -33.81  30.0  1
 NFJ  Var_02    H242  C24  O25  C27   -79.87  30.0  1
 NFJ  Var_03    N10   S07  C04  C03    82.66  30.0  2
 NFJ  Var_04    C33   C32  C31  C18    95.08  30.0  2
 NFJ  Var_05    C04   S07  N10  C15    62.32  30.0  3
 NFJ  Var_06    N19   C20  O22  C23   179.77  30.0  1
 NFJ  Var_07    N10   C11  C12  C13    69.16  30.0  2
 NFJ  Var_08    C39   C14  C12  C13   169.72  30.0  3
 NFJ  Var_09    C12   C11  N10  C15    89.56  30.0  3
 NFJ  Var_10    C40   C13  C12  C11    71.49  30.0  1
 NFJ  Var_11    C16   C15  N10  C11    57.45  30.0  1
 NFJ  Var_12    O22   C20  N19  C18  -165.80  30.0  2
 NFJ  Var_13    H401  C40  C13  C12  -179.85  30.0  3
 NFJ  Var_14    H393  C39  C14  C12    62.73  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
 NFJ  chir_01  C26  C23  C27  C28  negativ
 NFJ  chir_02  C16  O17  C15  C18  positiv
 NFJ  chir_03  C18  N19  C31  C16  negativ
 NFJ  chir_04  C23  O22  C24  C26  negativ
 NFJ  chir_05  C27  O25  O30  C26  negativ
 NFJ  chir_06  C41  O42  C38  C01  positiv

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
 NFJ  plan-1  C01   0.020
 NFJ  plan-1  C02   0.020
 NFJ  plan-1  C03   0.020
 NFJ  plan-1  C04   0.020
 NFJ  plan-1  C05   0.020
 NFJ  plan-1  C06   0.020
 NFJ  plan-1  C41   0.020
 NFJ  plan-1  S07   0.020
 NFJ  plan-1  H021  0.020
 NFJ  plan-1  H031  0.020
 NFJ  plan-1  H051  0.020
 NFJ  plan-1  H061  0.020
 NFJ  plan-2  C31   0.020
 NFJ  plan-2  C32   0.020
 NFJ  plan-2  C33   0.020
 NFJ  plan-2  C34   0.020
 NFJ  plan-2  C35   0.020
 NFJ  plan-2  C36   0.020
 NFJ  plan-2  C37   0.020
 NFJ  plan-2  H331  0.020
 NFJ  plan-2  H341  0.020
 NFJ  plan-2  H351  0.020
 NFJ  plan-2  H361  0.020
 NFJ  plan-2  H371  0.020
 NFJ  plan-3  C20   0.020
 NFJ  plan-3  N19   0.020
 NFJ  plan-3  O21   0.020
 NFJ  plan-3  O22   0.020

