# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 21:51:56 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(N)c1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F)(F)F
#
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
 0NF  0NF  (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide  ligand  68  39  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0NF
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
 0NF  C4    C  CR6   0  -0.117   6.6115   0.7779  -0.3118
 0NF  C5    C  CR6   0   0.421   5.5673  -0.1384  -0.3299
 0NF  C6    C  CR16  0  -0.423   5.4459  -1.0307  -1.3947
 0NF  C8    C  C     0   0.521   9.0086   2.3701  -0.3846
 0NF  C10   C  CH2   0  -0.484   6.8171   1.8150   0.7500
 0NF  C13   C  CR16  0  -0.302   3.9775  -2.2573   1.3856
 0NF  C15   C  CR6   0   0.076   1.6347  -2.8483   1.1524
 0NF  C17   C  CR16  0  -0.357   2.4272  -0.6974   0.4051
 0NF  C20   C  CH1   0  -0.422  -1.0972  -2.0769   0.7246
 0NF  C21   C  CH2   0  -0.487   0.0048  -1.2163   0.0977
 0NF  C22   C  C     0   0.576  -2.4249  -1.7519   0.0644
 0NF  C26   C  CR16  0  -0.391  -5.0290  -0.4708  -0.8566
 0NF  C28   C  CR16  0  -0.375  -6.3635   1.5491  -0.6970
 0NF  N33   N  NH2   0  -0.788  -7.0084   3.9657   0.4253
 0NF  C38   C  CH3   0  -0.634  -4.6541   4.4239   0.1524
 0NF  C39   C  CH3   0  -0.651  -5.4948   3.4818   2.3209
 0NF  C29   C  CR6   0   0.187  -5.4774   2.0881   0.2261
 0NF  C30   C  CR16  0  -0.420  -4.3653   1.3369   0.5894
 0NF  C27   C  CR6   0  -0.140  -6.1330   0.2825  -1.2194
 0NF  C34   C  CT    0   1.050  -7.1219  -0.2537  -2.2081
 0NF  F37   F  F     0  -0.302  -6.8201  -1.4827  -2.6369
 0NF  F35   F  F     0  -0.316  -8.3581  -0.3135  -1.6904
 0NF  F36   F  F     0  -0.316  -7.2069   0.5279  -3.2957
 0NF  C25   C  CR6   0   0.437  -4.1259   0.0710   0.0597
 0NF  N24   N  NH1   0  -0.755  -2.9749  -0.5863   0.4989
 0NF  O23   O  O     0  -0.457  -2.9250  -2.4590  -0.7905
 0NF  C19   C  CH2   0  -0.427  -0.7286  -3.5474   0.5857
 0NF  C18   C  CH2   0  -0.509   0.5269  -3.8408   1.3933
 0NF  C16   C  CR6   0   0.083   1.3819  -1.6052   0.5712
 0NF  C14   C  CR16  0  -0.296   2.9368  -3.1546   1.5480
 0NF  C12   C  CR6   0   0.309   3.7043  -1.0239   0.8140
 0NF  O11   O  O2    0  -0.505   4.7051  -0.0821   0.7039
 0NF  C1    C  CR16  0  -0.068   6.3804  -0.9457  -2.4085
 0NF  N2    N  N     0  -0.449   7.3894  -0.0829  -2.4241
 0NF  C3    C  CR6   0   0.483   7.4866   0.7437  -1.3945
 0NF  C9    C  CH2   0  -0.595   8.3014   2.1133   0.9200
 0NF  O31   O  O     0  -0.459   9.9572   3.1214  -0.5028
 0NF  N7    N  NH1   0  -0.704   8.5383   1.6492  -1.4416
 0NF  H6    H  HCR6  0   0.288   4.6514  -1.7608  -1.4498
 0NF  H10   H  HCH2  0   0.269   6.2839   2.7302   0.4728
 0NF  H10A  H  HCH2  0   0.273   6.4046   1.4925   1.7044
 0NF  H13   H  HCR6  0   0.274   4.9807  -2.5088   1.7051
 0NF  H17   H  HCR6  0   0.264   2.2335   0.2754  -0.0331
 0NF  H20   H  HCH1  0   0.277  -1.1685  -1.8293   1.7907
 0NF  H21   H  HCH2  0   0.264  -0.0382  -1.3215  -0.9920
 0NF  H21A  H  HCH2  0   0.264  -0.1586  -0.1570   0.3081
 0NF  H26   H  HCR6  0   0.291  -4.8652  -1.4525  -1.2668
 0NF  H28   H  HCR6  0   0.268  -7.2223   2.1293  -1.0058
 0NF  HN33  H  HNH2  0   0.346  -7.7146   3.4623   0.9516
 0NF  HN3A  H  HNH2  0   0.352  -7.0986   4.9347   0.7081
 0NF  H38   H  HCH3  0   0.231  -4.7967   5.4481   0.5050
 0NF  H38A  H  HCH3  0   0.232  -3.6358   4.1284   0.4041
 0NF  H38B  H  HCH3  0   0.236  -4.7537   4.4212  -0.9335
 0NF  H39   H  HCH3  0   0.233  -6.1987   2.7958   2.7959
 0NF  H39A  H  HCH3  0   0.225  -4.4880   3.1979   2.6281
 0NF  H39B  H  HCH3  0   0.234  -5.6820   4.4823   2.7160
 0NF  H30   H  HCR6  0   0.268  -3.6518   1.7433   1.2974
 0NF  HN24  H  HNH1  0   0.420  -2.4579  -0.0945   1.2128
 0NF  H19   H  HCH2  0   0.250  -1.5414  -4.1881   0.9313
 0NF  H19A  H  HCH2  0   0.236  -0.5602  -3.7862  -0.4676
 0NF  H18   H  HCH2  0   0.256   0.8848  -4.8490   1.1723
 0NF  H18A  H  HCH2  0   0.250   0.2799  -3.8372   2.4601
 0NF  H14   H  HCR6  0   0.256   3.1404  -4.1187   1.9990
 0NF  H1    H  HCR6  0   0.270   6.3073  -1.6149  -3.2577
 0NF  H9    H  HCH2  0   0.287   8.8006   1.2571   1.3872
 0NF  H9A   H  HCH2  0   0.282   8.4567   2.9677   1.5767
 0NF  HN7   H  HNH1  0   0.405   9.0536   1.6963  -2.3109
 0NF  C32   C  CT    0  -0.000  -5.6808   3.4884   0.7973

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
 0NF  C4   C5    aromatic  1.389  0.020  1.389
 0NF  C4   C10   single    1.498  0.020  1.498
 0NF  C4   C3    aromatic  1.393  0.020  1.393
 0NF  C5   C6    aromatic  1.395  0.020  1.395
 0NF  C5   O11   single    1.347  0.020  1.347
 0NF  C6   C1    aromatic  1.381  0.020  1.381
 0NF  C8   C9    single    1.506  0.020  1.506
 0NF  C8   O31   double    1.216  0.020  1.216
 0NF  C8   N7    single    1.363  0.020  1.363
 0NF  C10  C9    single    1.524  0.020  1.524
 0NF  C13  C14   aromatic  1.384  0.020  1.384
 0NF  C13  C12   aromatic  1.387  0.020  1.387
 0NF  C15  C18   single    1.507  0.020  1.507
 0NF  C15  C16   aromatic  1.395  0.020  1.395
 0NF  C15  C14   aromatic  1.395  0.020  1.395
 0NF  C17  C16   aromatic  1.394  0.020  1.394
 0NF  C17  C12   aromatic  1.380  0.020  1.380
 0NF  C20  C21   single    1.532  0.020  1.532
 0NF  C20  C22   single    1.518  0.020  1.518
 0NF  C20  C19   single    1.522  0.020  1.522
 0NF  C21  C16   single    1.507  0.020  1.507
 0NF  C22  N24   single    1.360  0.020  1.360
 0NF  C22  O23   double    1.217  0.020  1.217
 0NF  C26  C27   aromatic  1.385  0.020  1.385
 0NF  C26  C25   aromatic  1.396  0.020  1.396
 0NF  C28  C29   aromatic  1.388  0.020  1.388
 0NF  C28  C27   aromatic  1.389  0.020  1.389
 0NF  N33  C32   single    1.459  0.020  1.459
 0NF  C32  C38   single    1.531  0.020  1.531
 0NF  C32  C39   single    1.535  0.020  1.535
 0NF  C32  C29   single    1.526  0.020  1.526
 0NF  C29  C30   aromatic  1.390  0.020  1.390
 0NF  C30  C25   aromatic  1.393  0.020  1.393
 0NF  C27  C34   single    1.498  0.020  1.498
 0NF  C34  F37   single    1.336  0.020  1.336
 0NF  C34  F35   single    1.342  0.020  1.342
 0NF  C34  F36   single    1.342  0.020  1.342
 0NF  C25  N24   single    1.396  0.020  1.396
 0NF  C19  C18   single    1.521  0.020  1.521
 0NF  C12  O11   single    1.379  0.020  1.379
 0NF  C1   N2    aromatic  1.328  0.020  1.328
 0NF  N2   C3    aromatic  1.324  0.020  1.324
 0NF  C3   N7    single    1.389  0.020  1.389
 0NF  C6   H6    single    0.930  0.020  1.080
 0NF  C10  H10   single    0.970  0.020  1.090
 0NF  C10  H10A  single    0.970  0.020  1.090
 0NF  C13  H13   single    0.930  0.020  1.080
 0NF  C17  H17   single    0.930  0.020  1.080
 0NF  C20  H20   single    0.970  0.020  1.090
 0NF  C21  H21   single    0.970  0.020  1.090
 0NF  C21  H21A  single    0.970  0.020  1.090
 0NF  C26  H26   single    0.930  0.020  1.080
 0NF  C28  H28   single    0.930  0.020  1.080
 0NF  N33  HN33  single    0.890  0.020  1.040
 0NF  N33  HN3A  single    0.890  0.020  1.040
 0NF  C38  H38   single    0.970  0.020  1.090
 0NF  C38  H38A  single    0.970  0.020  1.090
 0NF  C38  H38B  single    0.970  0.020  1.090
 0NF  C39  H39   single    0.970  0.020  1.090
 0NF  C39  H39A  single    0.970  0.020  1.090
 0NF  C39  H39B  single    0.970  0.020  1.090
 0NF  C30  H30   single    0.930  0.020  1.080
 0NF  N24  HN24  single    0.860  0.020  1.020
 0NF  C19  H19   single    0.970  0.020  1.090
 0NF  C19  H19A  single    0.970  0.020  1.090
 0NF  C18  H18   single    0.970  0.020  1.090
 0NF  C18  H18A  single    0.970  0.020  1.090
 0NF  C14  H14   single    0.930  0.020  1.080
 0NF  C1   H1    single    0.930  0.020  1.080
 0NF  C9   H9    single    0.970  0.020  1.090
 0NF  C9   H9A   single    0.970  0.020  1.090
 0NF  N7   HN7   single    0.860  0.020  1.020

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
 0NF  C3    C4   C10   118.80  3.000
 0NF  C3    C4   C5    116.48  3.000
 0NF  C10   C4   C5    124.67  3.000
 0NF  O11   C5   C6    123.84  3.000
 0NF  O11   C5   C4    116.32  3.000
 0NF  C6    C5   C4    119.83  3.000
 0NF  H6    C6   C1    120.11  3.000
 0NF  H6    C6   C5    122.37  3.000
 0NF  C1    C6   C5    117.52  3.000
 0NF  N7    C8   O31   121.37  3.000
 0NF  N7    C8   C9    114.81  3.000
 0NF  O31   C8   C9    123.78  3.000
 0NF  H10A  C10  H10   106.57  3.000
 0NF  H10A  C10  C9    109.23  3.000
 0NF  H10   C10  C9    109.82  3.000
 0NF  H10A  C10  C4    111.36  3.000
 0NF  H10   C10  C4    109.41  3.000
 0NF  C9    C10  C4    110.38  3.000
 0NF  H13   C13  C12   120.72  3.000
 0NF  H13   C13  C14   120.78  3.000
 0NF  C12   C13  C14   118.50  3.000
 0NF  C14   C15  C16   118.87  3.000
 0NF  C14   C15  C18   119.76  3.000
 0NF  C16   C15  C18   121.34  3.000
 0NF  H17   C17  C12   119.81  3.000
 0NF  H17   C17  C16   119.89  3.000
 0NF  C12   C17  C16   120.29  3.000
 0NF  H20   C20  C19   108.81  3.000
 0NF  H20   C20  C22   108.51  3.000
 0NF  C19   C20  C22   112.27  3.000
 0NF  H20   C20  C21   108.52  3.000
 0NF  C19   C20  C21   109.33  3.000
 0NF  C22   C20  C21   109.32  3.000
 0NF  H21A  C21  H21   106.20  3.000
 0NF  H21A  C21  C16   109.05  3.000
 0NF  H21   C21  C16   108.88  3.000
 0NF  H21A  C21  C20   110.99  3.000
 0NF  H21   C21  C20   108.95  3.000
 0NF  C16   C21  C20   112.56  3.000
 0NF  O23   C22  N24   123.79  3.000
 0NF  O23   C22  C20   122.72  3.000
 0NF  N24   C22  C20   113.47  3.000
 0NF  H26   C26  C25   120.37  3.000
 0NF  H26   C26  C27   121.16  3.000
 0NF  C25   C26  C27   118.46  3.000
 0NF  H28   C28  C27   120.90  3.000
 0NF  H28   C28  C29   119.23  3.000
 0NF  C27   C28  C29   119.87  3.000
 0NF  HN3A  N33  HN33  105.53  3.000
 0NF  HN3A  N33  C32   108.82  3.000
 0NF  HN33  N33  C32   109.81  3.000
 0NF  H38B  C38  H38A  108.34  3.000
 0NF  H38B  C38  H38   108.17  3.000
 0NF  H38A  C38  H38   107.56  3.000
 0NF  H38B  C38  C32   110.89  3.000
 0NF  H38A  C38  C32   111.32  3.000
 0NF  H38   C38  C32   110.44  3.000
 0NF  H39B  C39  H39A  107.16  3.000
 0NF  H39B  C39  H39   107.93  3.000
 0NF  H39A  C39  H39   108.01  3.000
 0NF  H39B  C39  C32   109.54  3.000
 0NF  H39A  C39  C32   113.12  3.000
 0NF  H39   C39  C32   110.88  3.000
 0NF  C30   C29  C32   120.31  3.000
 0NF  C30   C29  C28   118.32  3.000
 0NF  C32   C29  C28   121.34  3.000
 0NF  H30   C30  C25   118.41  3.000
 0NF  H30   C30  C29   119.64  3.000
 0NF  C25   C30  C29   121.95  3.000
 0NF  C34   C27  C28   117.72  3.000
 0NF  C34   C27  C26   120.30  3.000
 0NF  C28   C27  C26   121.98  3.000
 0NF  F36   C34  F35   106.27  3.000
 0NF  F36   C34  F37   106.86  3.000
 0NF  F35   C34  F37   106.92  3.000
 0NF  F36   C34  C27   111.61  3.000
 0NF  F35   C34  C27   111.69  3.000
 0NF  F37   C34  C27   113.08  3.000
 0NF  N24   C25  C30   116.74  3.000
 0NF  N24   C25  C26   123.85  3.000
 0NF  C30   C25  C26   119.41  3.000
 0NF  HN24  N24  C25   114.54  3.000
 0NF  HN24  N24  C22   115.87  3.000
 0NF  C25   N24  C22   129.51  3.000
 0NF  H19A  C19  H19   106.97  3.000
 0NF  H19A  C19  C18   110.01  3.000
 0NF  H19   C19  C18   109.48  3.000
 0NF  H19A  C19  C20   109.65  3.000
 0NF  H19   C19  C20   110.97  3.000
 0NF  C18   C19  C20   109.73  3.000
 0NF  H18A  C18  H18   105.90  3.000
 0NF  H18A  C18  C19   109.29  3.000
 0NF  H18   C18  C19   109.93  3.000
 0NF  H18A  C18  C15   108.63  3.000
 0NF  H18   C18  C15   109.56  3.000
 0NF  C19   C18  C15   113.26  3.000
 0NF  C21   C16  C17   118.65  3.000
 0NF  C21   C16  C15   121.76  3.000
 0NF  C17   C16  C15   119.59  3.000
 0NF  H14   C14  C15   119.26  3.000
 0NF  H14   C14  C13   118.98  3.000
 0NF  C15   C14  C13   121.76  3.000
 0NF  O11   C12  C17   119.11  3.000
 0NF  O11   C12  C13   119.84  3.000
 0NF  C17   C12  C13   120.98  3.000
 0NF  C12   O11  C5    119.81  3.000
 0NF  H1    C1   N2    116.31  3.000
 0NF  H1    C1   C6    119.44  3.000
 0NF  N2    C1   C6    124.25  3.000
 0NF  C3    N2   C1    116.90  3.000
 0NF  N7    C3   N2    115.88  3.000
 0NF  N7    C3   C4    119.09  3.000
 0NF  N2    C3   C4    125.02  3.000
 0NF  H9A   C9   H9    106.92  3.000
 0NF  H9A   C9   C10   111.10  3.000
 0NF  H9    C9   C10   109.79  3.000
 0NF  H9A   C9   C8    108.76  3.000
 0NF  H9    C9   C8    106.78  3.000
 0NF  C10   C9   C8    113.21  3.000
 0NF  HN7   N7   C3    116.44  3.000
 0NF  HN7   N7   C8    117.77  3.000
 0NF  C3    N7   C8    125.44  3.000
 0NF  C29   C32  C39   110.58  3.000
 0NF  C29   C32  C38   108.28  3.000
 0NF  C39   C32  C38   109.84  3.000
 0NF  C29   C32  N33   109.03  3.000
 0NF  C39   C32  N33   111.39  3.000
 0NF  C38   C32  N33   107.63  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
 0NF  CONST_01  C1    C6   C5   C4     0.00   0.0  0
 0NF  CONST_02  C1    N2   C3   C4     0.00   0.0  0
 0NF  CONST_03  N2    C3   C4   C5     0.00   0.0  0
 0NF  CONST_04  N2    C1   C6   C5     0.00   0.0  0
 0NF  CONST_05  C3    C4   C5   C6     0.00   0.0  0
 0NF  CONST_06  C3    N2   C1   C6     0.00   0.0  0
 0NF  CONST_07  C16   C15  C14  C13    0.00   0.0  0
 0NF  CONST_08  C16   C17  C12  C13    0.00   0.0  0
 0NF  CONST_09  C12   C17  C16  C15    0.00   0.0  0
 0NF  CONST_10  C12   C13  C14  C15    0.00   0.0  0
 0NF  CONST_11  C14   C15  C16  C17    0.00   0.0  0
 0NF  CONST_12  C14   C13  C12  C17    0.00   0.0  0
 0NF  CONST_13  C29   C28  C27  C26    0.00   0.0  0
 0NF  CONST_14  C29   C30  C25  C26    0.00   0.0  0
 0NF  CONST_15  C25   C30  C29  C28    0.00   0.0  0
 0NF  CONST_16  C25   C26  C27  C28    0.00   0.0  0
 0NF  CONST_17  C27   C28  C29  C30    0.00   0.0  0
 0NF  CONST_18  C27   C26  C25  C30    0.00   0.0  0
 0NF  CONST_19  C9    C8   N7   C3     0.00   0.0  0
 0NF  CONST_20  O11   C5   C4   C10    0.00   0.0  0
 0NF  CONST_21  C27   C28  C29  C32  180.00   0.0  0
 0NF  CONST_22  C25   C30  C29  C32  180.00   0.0  0
 0NF  CONST_23  C34   C27  C28  C29  180.00   0.0  0
 0NF  CONST_24  N24   C25  C30  C29  180.00   0.0  0
 0NF  CONST_25  N24   C25  C26  C27  180.00   0.0  0
 0NF  CONST_26  C25   C26  C27  C34  180.00   0.0  0
 0NF  CONST_27  O11   C12  C17  C16  180.00   0.0  0
 0NF  CONST_28  O11   C12  C13  C14  180.00   0.0  0
 0NF  CONST_29  C3    C4   C5   O11  180.00   0.0  0
 0NF  CONST_30  C1    C6   C5   O11  180.00   0.0  0
 0NF  CONST_31  O31   C8   N7   C3   180.00   0.0  0
 0NF  CONST_32  H6    C6   C5   C4   180.00   0.0  0
 0NF  CONST_33  H1    C1   C6   C5   180.00   0.0  0
 0NF  CONST_34  H17   C17  C12  C13  180.00   0.0  0
 0NF  CONST_35  H13   C13  C14  C15  180.00   0.0  0
 0NF  CONST_36  H28   C28  C27  C26  180.00   0.0  0
 0NF  CONST_37  H30   C30  C25  C26  180.00   0.0  0
 0NF  CONST_38  H26   C26  C27  C28  180.00   0.0  0
 0NF  CONST_39  H14   C14  C15  C18    0.00   0.0  0
 0NF  CONST_40  HN7   N7   C8   C9   180.00   0.0  0
 0NF  CONST_41  C25   N24  C22  C20  180.00   0.0  0
 0NF  CONST_42  C26   C25  N24  C22    0.00   0.0  0
 0NF  CONST_43  C30   C25  N24  C22  180.00   0.0  0
 0NF  CONST_44  HN24  N24  C25  C26  180.00   0.0  0
 0NF  CONST_45  O23   C22  N24  C25    0.00   0.0  0
 0NF  Var_01    C8    C9   C10  C4    48.69  30.0  1
 0NF  Var_02    C8    N7   C3   C4    16.93  30.0  1
 0NF  Var_03    C9    C10  C4   C5   149.56  30.0  1
 0NF  Var_04    N7    C8   C9   C10  -34.00  30.0  1
 0NF  Var_05    C20   C19  C18  C15  -48.15  30.0  1
 0NF  Var_06    C20   C21  C16  C15   19.03  30.0  1
 0NF  Var_07    C16   C15  C18  C19   17.62  30.0  1
 0NF  Var_08    C13   C12  O11  C5    82.80  30.0  2
 0NF  Var_09    F37   C34  C27  C26    1.14  30.0  2
 0NF  Var_10    N33   C32  C29  C28   10.95  30.0  3
 0NF  Var_11    HN33  N33  C32  C29   71.73  30.0  3
 0NF  Var_12    H38   C38  C32  C29  177.54  30.0  3
 0NF  Var_13    H39   C39  C32  C29  -58.80  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
 0NF  chir_01  C20  C21  C22  C19  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
 0NF  plan-1  C26   0.020
 0NF  plan-1  C28   0.020
 0NF  plan-1  C29   0.020
 0NF  plan-1  C30   0.020
 0NF  plan-1  C27   0.020
 0NF  plan-1  C34   0.020
 0NF  plan-1  C25   0.020
 0NF  plan-1  N24   0.020
 0NF  plan-1  H26   0.020
 0NF  plan-1  H28   0.020
 0NF  plan-1  H30   0.020
 0NF  plan-1  C32   0.020
 0NF  plan-2  C4    0.020
 0NF  plan-2  C5    0.020
 0NF  plan-2  C6    0.020
 0NF  plan-2  C10   0.020
 0NF  plan-2  O11   0.020
 0NF  plan-2  C1    0.020
 0NF  plan-2  N2    0.020
 0NF  plan-2  C3    0.020
 0NF  plan-2  N7    0.020
 0NF  plan-2  H6    0.020
 0NF  plan-2  H1    0.020
 0NF  plan-3  C13   0.020
 0NF  plan-3  C15   0.020
 0NF  plan-3  C17   0.020
 0NF  plan-3  C21   0.020
 0NF  plan-3  C18   0.020
 0NF  plan-3  C16   0.020
 0NF  plan-3  C14   0.020
 0NF  plan-3  C12   0.020
 0NF  plan-3  O11   0.020
 0NF  plan-3  H13   0.020
 0NF  plan-3  H17   0.020
 0NF  plan-3  H14   0.020
 0NF  plan-4  C20   0.020
 0NF  plan-4  C22   0.020
 0NF  plan-4  C25   0.020
 0NF  plan-4  N24   0.020
 0NF  plan-4  O23   0.020
 0NF  plan-4  HN24  0.020
 0NF  plan-5  C8    0.020
 0NF  plan-5  C3    0.020
 0NF  plan-5  C9    0.020
 0NF  plan-5  O31   0.020
 0NF  plan-5  N7    0.020
 0NF  plan-5  HN7   0.020

