# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 15:49:41 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-[(1S)-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
 NF4  NF4  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-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_NF4
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
 NF4  C13   C  CH2   0  -0.421   5.0086   3.6074  -2.3526
 NF4  C15   C  CH2   0  -0.339   1.9700   1.5994  -0.0742
 NF4  C20   C  C     0   0.771  -2.7572   0.5713  -0.2440
 NF4  C24   C  CH2   0  -0.206  -5.5437   0.8774  -1.6180
 NF4  C26   C  CR15  0  -0.438  -5.8201  -1.3322  -0.8148
 NF4  C28   C  CH2   0  -0.474  -5.3311  -2.2130  -1.9667
 NF4  C01   C  CR6   0   0.095   3.1290  -3.1396   1.5397
 NF4  C02   C  CR16  0  -0.284   3.6349  -2.9890   0.2477
 NF4  C03   C  CR16  0  -0.221   4.0871  -1.7631  -0.2046
 NF4  C04   C  CR6   0  -0.229   4.0366  -0.6665   0.6507
 NF4  C05   C  CR16  0  -0.236   3.5674  -0.8006   1.9492
 NF4  C06   C  CR16  0  -0.302   3.1163  -2.0384   2.3876
 NF4  C11   C  CH2   0  -0.322   3.2712   1.7239  -2.2490
 NF4  C12   C  CH1   0  -0.200   3.5757   3.1694  -2.6702
 NF4  C14   C  CH2   0  -0.439   2.5740   4.2006  -2.1428
 NF4  C16   C  CH1   0  -0.003   0.8335   0.7160  -0.6042
 NF4  C18   C  CH1   0  -0.086  -0.3853   0.7763   0.3296
 NF4  C23   C  CR15  0   0.034  -5.0014  -0.0749  -0.5544
 NF4  C27   C  CR15  0   0.336  -7.1471  -0.7591  -1.3437
 NF4  C29   C  CH2   0  -0.175  -6.6375  -2.6070  -2.6337
 NF4  C31   C  CH2   0  -0.555  -0.1309   0.1677   1.7236
 NF4  C32   C  CR6   0   0.149  -1.3678   0.2132   2.5740
 NF4  C33   C  CR16  0  -0.286  -1.6989   1.3691   3.2760
 NF4  C34   C  CR16  0  -0.241  -2.8745   1.4430   4.0080
 NF4  C35   C  CR16  0  -0.269  -3.7442   0.3597   4.0413
 NF4  C36   C  CR16  0  -0.236  -3.4222  -0.7995   3.3492
 NF4  C37   C  CR16  0  -0.310  -2.2394  -0.8710   2.6247
 NF4  C38   C  CH1   0  -0.020   2.5712  -4.4802   1.9686
 NF4  C39   C  CH3   0  -0.698   1.1446  -4.6394   1.4528
 NF4  C41   C  CH3   0  -0.677   1.1386   4.0111  -2.6136
 NF4  C42   C  CH3   0  -0.671   6.0703   2.9520  -3.2258
 NF4  N10   N  N     0  -0.586   3.2192   1.4663  -0.8090
 NF4  N19   N  NH1   0  -0.663  -1.4929   0.1078  -0.3129
 NF4  O08   O  OS    0  -0.652   4.7356   1.7766   1.1932
 NF4  O09   O  OS    0  -0.643   5.6112   0.7229  -0.9086
 NF4  O17   O  OH1   0  -0.647   1.2198  -0.6062  -0.8782
 NF4  O21   O  O     0  -0.497  -3.0870   1.6805   0.1121
 NF4  O22   O  O2    0  -0.490  -3.6204  -0.3666  -0.6618
 NF4  O25   O  O     0  -0.496  -6.9318   0.5977  -1.6302
 NF4  O30   O  O2    0  -0.503  -7.4759  -1.4677  -2.5066
 NF4  O40   O  OH1   0  -0.657   2.6547  -4.6776   3.3587
 NF4  S07   S  S     0   1.388   4.5219   0.9232   0.0331
 NF4  H131  H  HCH2  0   0.222   5.0721   4.6906  -2.4921
 NF4  H132  H  HCH2  0   0.210   5.2256   3.4397  -1.2939
 NF4  H151  H  HCH2  0   0.281   1.6298   2.6370  -0.0818
 NF4  H152  H  HCH2  0   0.269   2.1580   1.3758   0.9762
 NF4  H241  H  HCH2  0   0.218  -5.0742   0.6814  -2.5907
 NF4  H261  H  HCR5  0   0.286  -5.9687  -1.9217   0.0907
 NF4  H281  H  HCH2  0   0.247  -4.7053  -1.6575  -2.6684
 NF4  H282  H  HCH2  0   0.260  -4.7605  -3.0755  -1.6256
 NF4  H021  H  HCR6  0   0.271   3.6716  -3.8433  -0.4175
 NF4  H031  H  HCR6  0   0.284   4.4663  -1.6679  -1.2134
 NF4  H051  H  HCR6  0   0.293   3.5462   0.0442   2.6242
 NF4  H061  H  HCR6  0   0.265   2.7553  -2.1262   3.4036
 NF4  H112  H  HCH2  0   0.264   2.3109   1.4181  -2.6660
 NF4  H111  H  HCH2  0   0.273   4.0007   1.0534  -2.7011
 NF4  H121  H  HCH1  0   0.217   3.4752   3.1581  -3.7645
 NF4  H142  H  HCH2  0   0.220   2.6212   4.2419  -1.0502
 NF4  H141  H  HCH2  0   0.234   2.9110   5.1846  -2.4796
 NF4  H161  H  HCH1  0   0.257   0.4959   1.1152  -1.5651
 NF4  H181  H  HCH1  0   0.276  -0.6595   1.8257   0.4528
 NF4  H231  H  HCR5  0   0.266  -5.2240   0.3159   0.4426
 NF4  H271  H  HCR5  0   0.225  -7.9769  -0.8143  -0.6326
 NF4  H291  H  HCH2  0   0.239  -6.5297  -2.8455  -3.6925
 NF4  H292  H  HCH2  0   0.212  -7.0870  -3.4735  -2.1348
 NF4  H311  H  HCH2  0   0.231   0.1992  -0.8711   1.6230
 NF4  H312  H  HCH2  0   0.267   0.6769   0.7046   2.2258
 NF4  H331  H  HCR6  0   0.245  -1.0299   2.2219   3.2489
 NF4  H341  H  HCR6  0   0.252  -3.1144   2.3475   4.5524
 NF4  H351  H  HCR6  0   0.252  -4.6635   0.4166   4.6100
 NF4  H361  H  HCR6  0   0.251  -4.0906  -1.6507   3.3730
 NF4  H371  H  HCR6  0   0.243  -1.9916  -1.7841   2.0953
 NF4  H381  H  HCH1  0   0.252   3.1911  -5.2584   1.5126
 NF4  H391  H  HCH3  0   0.247   1.1007  -4.5334   0.3692
 NF4  H392  H  HCH3  0   0.252   0.7507  -5.6229   1.7115
 NF4  H393  H  HCH3  0   0.228   0.4875  -3.8807   1.8868
 NF4  H411  H  HCH3  0   0.235   0.4986   4.8106  -2.2394
 NF4  H412  H  HCH3  0   0.226   1.0813   4.0268  -3.7035
 NF4  H413  H  HCH3  0   0.215   0.6957   3.0702  -2.2851
 NF4  H421  H  HCH3  0   0.213   5.9155   3.2036  -4.2768
 NF4  H423  H  HCH3  0   0.225   7.0683   3.2942  -2.9495
 NF4  H422  H  HCH3  0   0.228   6.0668   1.8666  -3.1406
 NF4  H191  H  HNH1  0   0.392  -1.3605  -0.8625  -0.5572
 NF4  H171  H  HOH1  0   0.448   1.6369  -0.9917  -0.1021
 NF4  H401  H  HOH1  0   0.454   1.8662  -4.3174   3.7773
 NF4  H242  H  HCH2  0   0.251  -5.4032   1.9292  -1.3745

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
 NF4  O40  C38   single    1.407  0.020  1.407
 NF4  C38  C39   single    1.525  0.020  1.525
 NF4  C38  C01   single    1.514  0.020  1.514
 NF4  C01  C02   aromatic  1.396  0.020  1.396
 NF4  C01  C06   aromatic  1.390  0.020  1.390
 NF4  C13  C42   single    1.523  0.020  1.523
 NF4  C13  C12   single    1.532  0.020  1.532
 NF4  C02  C03   aromatic  1.383  0.020  1.383
 NF4  C06  C05   aromatic  1.389  0.020  1.389
 NF4  C11  C12   single    1.536  0.020  1.536
 NF4  C11  N10   single    1.464  0.020  1.464
 NF4  O17  C16   single    1.404  0.020  1.404
 NF4  C03  C04   aromatic  1.392  0.020  1.392
 NF4  C12  C14   single    1.531  0.020  1.531
 NF4  C15  C16   single    1.534  0.020  1.534
 NF4  C15  N10   single    1.455  0.020  1.455
 NF4  C05  C04   aromatic  1.387  0.020  1.387
 NF4  C16  C18   single    1.537  0.020  1.537
 NF4  N10  S07   single    1.644  0.020  1.644
 NF4  C04  S07   single    1.773  0.020  1.773
 NF4  C14  C41   single    1.522  0.020  1.522
 NF4  S07  O09   double    1.454  0.020  1.454
 NF4  S07  O08   double    1.456  0.020  1.456
 NF4  C18  C31   single    1.542  0.020  1.542
 NF4  C18  N19   single    1.444  0.020  1.444
 NF4  C31  C32   single    1.502  0.020  1.502
 NF4  N19  C20   single    1.348  0.020  1.348
 NF4  C20  O22   single    1.341  0.020  1.341
 NF4  C20  O21   double    1.211  0.020  1.211
 NF4  C32  C37   aromatic  1.392  0.020  1.392
 NF4  C32  C33   aromatic  1.392  0.020  1.392
 NF4  O22  C23   single    1.416  0.020  1.416
 NF4  C37  C36   aromatic  1.389  0.020  1.389
 NF4  C24  O25   single    1.416  0.020  1.416
 NF4  C24  C23   single    1.527  0.020  1.527
 NF4  C33  C34   aromatic  1.387  0.020  1.387
 NF4  O25  C27   single    1.403  0.020  1.403
 NF4  C23  C26   single    1.523  0.020  1.523
 NF4  O30  C29   single    1.420  0.020  1.420
 NF4  O30  C27   single    1.401  0.020  1.401
 NF4  C29  C28   single    1.519  0.020  1.519
 NF4  C36  C35   aromatic  1.388  0.020  1.388
 NF4  C27  C26   single    1.539  0.020  1.539
 NF4  C34  C35   aromatic  1.390  0.020  1.390
 NF4  C28  C26   single    1.530  0.020  1.530
 NF4  C13  H131  single    0.970  0.020  1.090
 NF4  C13  H132  single    0.970  0.020  1.090
 NF4  C15  H151  single    0.970  0.020  1.090
 NF4  C15  H152  single    0.970  0.020  1.090
 NF4  C24  H242  single    0.970  0.020  1.090
 NF4  C24  H241  single    0.970  0.020  1.090
 NF4  C26  H261  single    0.970  0.020  1.090
 NF4  C28  H281  single    0.970  0.020  1.090
 NF4  C28  H282  single    0.970  0.020  1.090
 NF4  C02  H021  single    0.930  0.020  1.080
 NF4  C03  H031  single    0.930  0.020  1.080
 NF4  C05  H051  single    0.930  0.020  1.080
 NF4  C06  H061  single    0.930  0.020  1.080
 NF4  C11  H112  single    0.970  0.020  1.090
 NF4  C11  H111  single    0.970  0.020  1.090
 NF4  C12  H121  single    0.970  0.020  1.090
 NF4  C14  H142  single    0.970  0.020  1.090
 NF4  C14  H141  single    0.970  0.020  1.090
 NF4  C16  H161  single    0.970  0.020  1.090
 NF4  C18  H181  single    0.970  0.020  1.090
 NF4  C23  H231  single    0.970  0.020  1.090
 NF4  C27  H271  single    0.970  0.020  1.090
 NF4  C29  H291  single    0.970  0.020  1.090
 NF4  C29  H292  single    0.970  0.020  1.090
 NF4  C31  H311  single    0.970  0.020  1.090
 NF4  C31  H312  single    0.970  0.020  1.090
 NF4  C33  H331  single    0.930  0.020  1.080
 NF4  C34  H341  single    0.930  0.020  1.080
 NF4  C35  H351  single    0.930  0.020  1.080
 NF4  C36  H361  single    0.930  0.020  1.080
 NF4  C37  H371  single    0.930  0.020  1.080
 NF4  C38  H381  single    0.970  0.020  1.090
 NF4  C39  H391  single    0.970  0.020  1.090
 NF4  C39  H392  single    0.970  0.020  1.090
 NF4  C39  H393  single    0.970  0.020  1.090
 NF4  C41  H411  single    0.970  0.020  1.090
 NF4  C41  H412  single    0.970  0.020  1.090
 NF4  C41  H413  single    0.970  0.020  1.090
 NF4  C42  H421  single    0.970  0.020  1.090
 NF4  C42  H423  single    0.970  0.020  1.090
 NF4  C42  H422  single    0.970  0.020  1.090
 NF4  N19  H191  single    0.890  0.020  1.040
 NF4  O17  H171  single    0.850  0.020  0.980
 NF4  O40  H401  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
 NF4  H132  C13  H131  105.29  3.000
 NF4  H132  C13  C42   110.53  3.000
 NF4  H131  C13  C42   108.21  3.000
 NF4  H132  C13  C12   110.03  3.000
 NF4  H131  C13  C12   108.12  3.000
 NF4  C42   C13  C12   114.22  3.000
 NF4  H152  C15  H151  104.79  3.000
 NF4  H152  C15  N10   108.64  3.000
 NF4  H151  C15  N10   110.53  3.000
 NF4  H152  C15  C16   110.03  3.000
 NF4  H151  C15  C16   108.30  3.000
 NF4  N10   C15  C16   114.13  3.000
 NF4  O22   C20  O21   123.84  3.000
 NF4  O21   C20  N19   125.83  3.000
 NF4  O22   C20  N19   110.31  3.000
 NF4  H241  C24  H242  108.39  3.000
 NF4  H241  C24  O25   112.11  3.000
 NF4  H242  C24  O25   108.62  3.000
 NF4  H241  C24  C23   110.73  3.000
 NF4  H242  C24  C23   113.63  3.000
 NF4  O25   C24  C23   103.35  3.000
 NF4  H261  C26  C27   111.65  3.000
 NF4  H261  C26  C23   112.18  3.000
 NF4  C27   C26  C23   102.41  3.000
 NF4  H261  C26  C28   110.94  3.000
 NF4  C27   C26  C28   103.37  3.000
 NF4  C23   C26  C28   115.61  3.000
 NF4  H282  C28  H281  107.69  3.000
 NF4  H282  C28  C29   112.51  3.000
 NF4  H281  C28  C29   110.04  3.000
 NF4  H282  C28  C26   112.80  3.000
 NF4  H281  C28  C26   111.96  3.000
 NF4  C29   C28  C26   101.83  3.000
 NF4  C38   C01  C06   121.69  3.000
 NF4  C06   C01  C02   118.85  3.000
 NF4  C38   C01  C02   119.42  3.000
 NF4  H021  C02  C03   119.16  3.000
 NF4  H021  C02  C01   119.71  3.000
 NF4  C03   C02  C01   121.13  3.000
 NF4  H031  C03  C04   121.10  3.000
 NF4  H031  C03  C02   119.84  3.000
 NF4  C04   C03  C02   119.06  3.000
 NF4  S07   C04  C05   120.35  3.000
 NF4  S07   C04  C03   118.85  3.000
 NF4  C05   C04  C03   120.76  3.000
 NF4  H051  C05  C06   119.53  3.000
 NF4  H051  C05  C04   121.02  3.000
 NF4  C06   C05  C04   119.44  3.000
 NF4  H061  C06  C05   118.51  3.000
 NF4  H061  C06  C01   120.78  3.000
 NF4  C05   C06  C01   120.71  3.000
 NF4  H111  C11  H112  104.98  3.000
 NF4  H111  C11  N10   108.90  3.000
 NF4  H112  C11  N10   107.18  3.000
 NF4  H111  C11  C12   109.44  3.000
 NF4  H112  C11  C12   109.48  3.000
 NF4  N10   C11  C12   116.25  3.000
 NF4  H121  C12  C14   106.86  3.000
 NF4  H121  C12  C11   104.19  3.000
 NF4  C14   C12  C11   114.19  3.000
 NF4  H121  C12  C13   107.15  3.000
 NF4  C14   C12  C13   110.36  3.000
 NF4  C11   C12  C13   113.43  3.000
 NF4  H141  C14  H142  105.09  3.000
 NF4  H141  C14  C41   107.90  3.000
 NF4  H142  C14  C41   110.74  3.000
 NF4  H141  C14  C12   107.36  3.000
 NF4  H142  C14  C12   109.94  3.000
 NF4  C41   C14  C12   115.24  3.000
 NF4  H161  C16  O17   104.89  3.000
 NF4  H161  C16  C18   105.94  3.000
 NF4  O17   C16  C18   111.94  3.000
 NF4  H161  C16  C15   108.78  3.000
 NF4  C18   C16  C15   110.80  3.000
 NF4  O17   C16  C15   113.94  3.000
 NF4  H181  C18  N19   107.61  3.000
 NF4  H181  C18  C31   108.59  3.000
 NF4  N19   C18  C31   110.24  3.000
 NF4  H181  C18  C16   107.79  3.000
 NF4  N19   C18  C16   108.64  3.000
 NF4  C31   C18  C16   113.77  3.000
 NF4  H231  C23  O22   109.96  3.000
 NF4  H231  C23  C26   109.97  3.000
 NF4  O22   C23  C26   109.96  3.000
 NF4  H231  C23  C24   109.86  3.000
 NF4  C26   C23  C24   101.82  3.000
 NF4  O22   C23  C24   114.97  3.000
 NF4  H271  C27  O30   109.64  3.000
 NF4  H271  C27  O25   107.32  3.000
 NF4  O30   C27  O25   110.82  3.000
 NF4  H271  C27  C26   114.32  3.000
 NF4  O30   C27  C26   107.41  3.000
 NF4  O25   C27  C26   107.33  3.000
 NF4  H292  C29  H291  108.03  3.000
 NF4  H292  C29  O30   110.57  3.000
 NF4  H291  C29  O30   108.71  3.000
 NF4  H292  C29  C28   110.96  3.000
 NF4  H291  C29  C28   113.45  3.000
 NF4  O30   C29  C28   105.09  3.000
 NF4  H312  C31  H311  106.59  3.000
 NF4  H312  C31  C32   109.51  3.000
 NF4  H311  C31  C32   109.22  3.000
 NF4  H312  C31  C18   110.10  3.000
 NF4  H311  C31  C18   109.95  3.000
 NF4  C32   C31  C18   111.35  3.000
 NF4  C37   C32  C33   118.64  3.000
 NF4  C33   C32  C31   120.44  3.000
 NF4  C37   C32  C31   120.85  3.000
 NF4  H331  C33  C34   119.63  3.000
 NF4  H331  C33  C32   119.58  3.000
 NF4  C34   C33  C32   120.79  3.000
 NF4  H341  C34  C35   120.04  3.000
 NF4  H341  C34  C33   119.85  3.000
 NF4  C35   C34  C33   120.11  3.000
 NF4  H351  C35  C36   120.20  3.000
 NF4  H351  C35  C34   120.21  3.000
 NF4  C36   C35  C34   119.60  3.000
 NF4  H361  C36  C37   119.79  3.000
 NF4  H361  C36  C35   120.16  3.000
 NF4  C37   C36  C35   120.05  3.000
 NF4  H371  C37  C36   119.52  3.000
 NF4  H371  C37  C32   119.68  3.000
 NF4  C36   C37  C32   120.81  3.000
 NF4  H381  C38  O40   106.16  3.000
 NF4  H381  C38  C39   108.34  3.000
 NF4  O40   C38  C39   112.03  3.000
 NF4  H381  C38  C01   107.64  3.000
 NF4  C39   C38  C01   109.95  3.000
 NF4  O40   C38  C01   112.48  3.000
 NF4  H393  C39  H392  108.33  3.000
 NF4  H393  C39  H391  107.64  3.000
 NF4  H392  C39  H391  108.01  3.000
 NF4  H393  C39  C38   110.82  3.000
 NF4  H392  C39  C38   110.59  3.000
 NF4  H391  C39  C38   111.33  3.000
 NF4  H413  C41  H412  106.97  3.000
 NF4  H413  C41  H411  106.91  3.000
 NF4  H412  C41  H411  107.53  3.000
 NF4  H413  C41  C14   113.40  3.000
 NF4  H412  C41  C14   110.89  3.000
 NF4  H411  C41  C14   110.86  3.000
 NF4  H422  C42  H423  107.22  3.000
 NF4  H422  C42  H421  107.73  3.000
 NF4  H423  C42  H421  107.54  3.000
 NF4  H422  C42  C13   112.45  3.000
 NF4  H423  C42  C13   110.96  3.000
 NF4  H421  C42  C13   110.73  3.000
 NF4  S07   N10  C11   122.28  3.000
 NF4  S07   N10  C15   116.86  3.000
 NF4  C11   N10  C15   120.74  3.000
 NF4  H191  N19  C18   116.87  3.000
 NF4  H191  N19  C20   117.76  3.000
 NF4  C18   N19  C20   122.49  3.000
 NF4  H171  O17  C16   109.82  3.000
 NF4  C23   O22  C20   117.39  3.000
 NF4  C27   O25  C24   109.85  3.000
 NF4  C29   O30  C27   109.97  3.000
 NF4  H401  O40  C38   109.18  3.000
 NF4  O09   S07  O08   119.14  3.000
 NF4  O08   S07  N10   109.32  3.000
 NF4  O09   S07  N10   107.91  3.000
 NF4  O08   S07  C04   106.75  3.000
 NF4  O09   S07  C04   107.89  3.000
 NF4  N10   S07  C04   104.94  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
 NF4  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 NF4  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 NF4  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 NF4  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 NF4  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 NF4  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 NF4  CONST_07  C35   C36  C37  C32     0.00   0.0  0
 NF4  CONST_08  C35   C34  C33  C32     0.00   0.0  0
 NF4  CONST_09  C36   C37  C32  C33     0.00   0.0  0
 NF4  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 NF4  CONST_11  C37   C32  C33  C34     0.00   0.0  0
 NF4  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 NF4  CONST_13  S07   C04  C03  C02   180.00   0.0  0
 NF4  CONST_14  C38   C01  C02  C03   180.00   0.0  0
 NF4  CONST_15  C38   C01  C06  C05   180.00   0.0  0
 NF4  CONST_16  S07   C04  C05  C06   180.00   0.0  0
 NF4  CONST_17  C36   C37  C32  C31   180.00   0.0  0
 NF4  CONST_18  C34   C33  C32  C31   180.00   0.0  0
 NF4  CONST_19  H031  C03  C02  C01   180.00   0.0  0
 NF4  CONST_20  H051  C05  C06  C01   180.00   0.0  0
 NF4  CONST_21  H061  C06  C01  C02   180.00   0.0  0
 NF4  CONST_22  H021  C02  C03  C04   180.00   0.0  0
 NF4  CONST_23  H361  C36  C37  C32   180.00   0.0  0
 NF4  CONST_24  H341  C34  C33  C32   180.00   0.0  0
 NF4  CONST_25  H371  C37  C32  C33   180.00   0.0  0
 NF4  CONST_26  H351  C35  C34  C33   180.00   0.0  0
 NF4  CONST_27  H331  C33  C34  C35   180.00   0.0  0
 NF4  Var_01    O30   C29  C28  C26    35.32  30.0  1
 NF4  Var_02    H242  C24  O25  C27  -153.80  30.0  1
 NF4  Var_03    N10   S07  C04  C03    79.78  30.0  2
 NF4  Var_04    C37   C32  C31  C18    93.61  30.0  2
 NF4  Var_05    C04   S07  N10  C15    58.89  30.0  3
 NF4  Var_06    N19   C20  O22  C23   175.24  30.0  1
 NF4  Var_07    N10   C11  C12  C13    68.89  30.0  2
 NF4  Var_08    C41   C14  C12  C13   169.34  30.0  3
 NF4  Var_09    C12   C11  N10  C15    89.73  30.0  2
 NF4  Var_10    C42   C13  C12  C11    70.97  30.0  2
 NF4  Var_11    C16   C15  N10  C11    57.52  30.0  3
 NF4  Var_12    O22   C20  N19  C18  -166.48  30.0  2
 NF4  Var_13    H421  C42  C13  C12    61.15  30.0  3
 NF4  Var_14    H411  C41  C14  C12  -177.05  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
 NF4  chir_01  C26  C23  C27  C28  negativ
 NF4  chir_02  C16  O17  C15  C18  positiv
 NF4  chir_03  C18  N19  C31  C16  negativ
 NF4  chir_04  C23  O22  C24  C26  negativ
 NF4  chir_05  C27  O25  O30  C26  negativ
 NF4  chir_06  C38  O40  C39  C01  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
 NF4  plan-1  C01   0.020
 NF4  plan-1  C02   0.020
 NF4  plan-1  C03   0.020
 NF4  plan-1  C04   0.020
 NF4  plan-1  C05   0.020
 NF4  plan-1  C06   0.020
 NF4  plan-1  C38   0.020
 NF4  plan-1  S07   0.020
 NF4  plan-1  H021  0.020
 NF4  plan-1  H031  0.020
 NF4  plan-1  H051  0.020
 NF4  plan-1  H061  0.020
 NF4  plan-2  C31   0.020
 NF4  plan-2  C32   0.020
 NF4  plan-2  C33   0.020
 NF4  plan-2  C34   0.020
 NF4  plan-2  C35   0.020
 NF4  plan-2  C36   0.020
 NF4  plan-2  C37   0.020
 NF4  plan-2  H331  0.020
 NF4  plan-2  H341  0.020
 NF4  plan-2  H351  0.020
 NF4  plan-2  H361  0.020
 NF4  plan-2  H371  0.020
 NF4  plan-3  C20   0.020
 NF4  plan-3  N19   0.020
 NF4  plan-3  O21   0.020
 NF4  plan-3  O22   0.020

