# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 13:55:56 2021
#   Inital geometry file: a 163 line input string
#   Ligand name: (2S)-2-amino-5-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}[2-(3-carbamoylphenyl)ethyl]amino)pentanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=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
 F0P  F0P  '(2S)-2-amino-5-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}[2-(3-carbamoylphenyl)ethyl]amino)pentanoic acid (non-preferred name)'  ligand  70  38  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F0P
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
 F0P  C4   C  CR56  0   0.491   2.8019   2.5743  -10.1804
 F0P  C14  C  C     0   0.485  -8.1684  -2.9572   -5.6576
 F0P  C5   C  CR56  0  -0.011   2.9973   1.6399  -11.1851
 F0P  C6   C  CR6   0   0.457   4.1874   1.7609  -11.9257
 F0P  C11  C  CR16  0  -0.288  -8.2691  -1.6968   -7.7918
 F0P  C7   C  CR6   0   0.159  -6.3313   0.1287   -6.9340
 F0P  C8   C  CR15  0   0.112   1.1446   1.1514  -10.2997
 F0P  C9   C  CR16  0  -0.305  -6.9086   0.2464   -8.1949
 F0P  C10  C  CR16  0  -0.227  -7.8721  -0.6587   -8.6195
 F0P  C12  C  CR6   0  -0.012  -7.7166  -1.8209   -6.5197
 F0P  C13  C  CR16  0  -0.349  -6.7470  -0.9105   -6.1075
 F0P  N1   N  N     0  -0.474   5.0255   2.7533  -11.6062
 F0P  C3   C  CH2   0  -0.536  -5.2407   1.0579   -6.4850
 F0P  N3   N  N     0  -0.456   3.6260   3.5649   -9.8498
 F0P  N    N  NH2   0  -0.787  -2.8929   0.3425   -1.8214
 F0P  CA   C  CH1   0  -0.225  -3.3967   1.6977   -1.8003
 F0P  C    C  C     0   0.524  -4.8915   1.8900   -2.0221
 F0P  OXT  O  OH1   0  -0.590  -5.4953   0.8348   -2.5578
 F0P  CB   C  CH2   0  -0.433  -2.6308   2.6321   -2.7554
 F0P  CG   C  CH2   0  -0.319  -2.6468   1.2609   -4.9503
 F0P  ND   N  NT    0  -0.414  -2.7848   1.3530   -6.4018
 F0P  CE   C  CH2   0  -0.268  -3.8693   0.5420   -6.9199
 F0P  C1   C  CH2   0  -0.447  -2.9720   2.5729   -4.2437
 F0P  C1'  C  CH1   0   0.204   0.9564   2.9239   -8.5228
 F0P  C2   C  CR16  0   0.046   4.7068   3.5759  -10.6105
 F0P  C2'  C  CH1   0  -0.005  -0.3887   3.5512   -8.8805
 F0P  C3'  C  CH1   0  -0.046  -1.0532   3.6185   -7.5070
 F0P  C4'  C  CH1   0  -0.008  -0.5745   2.3026   -6.8866
 F0P  C5'  C  CH2   0  -0.314  -1.5401   1.1443   -7.1116
 F0P  N16  N  NH2   0  -0.808  -8.0246  -2.7917   -4.3331
 F0P  N6   N  NH2   0  -0.815   4.5145   0.9205  -12.9096
 F0P  N7   N  N     0  -0.449   1.9486   0.7573  -11.2405
 F0P  N9   N  NR5   0  -0.539   1.5998   2.2493   -9.6194
 F0P  O15  O  O     0  -0.481  -8.6344  -3.9754   -6.1502
 F0P  O2'  O  OH1   0  -0.653  -0.1806   4.7563   -9.5423
 F0P  O3'  O  OH1   0  -0.670  -0.5476   4.7478   -6.8400
 F0P  O4'  O  O2    0  -0.498   0.6794   1.9985   -7.5095
 F0P  H1   H  HCR6  0   0.261  -9.0165  -2.4021   -8.1291
 F0P  H2   H  HCR5  0   0.295   0.2087   0.6751  -10.0480
 F0P  H3   H  HCR6  0   0.256  -6.5997   1.0505   -8.8525
 F0P  H4   H  HCR6  0   0.261  -8.3133  -0.5546   -9.6020
 F0P  H5   H  HCR6  0   0.239  -6.2779  -1.0081   -5.1345
 F0P  H6   H  HCH2  0   0.242  -5.2788   1.1498   -5.3972
 F0P  H7   H  HCH2  0   0.251  -5.3928   2.0595   -6.8929
 F0P  H8   H  HNH2  0   0.356  -3.3074  -0.1992   -1.0741
 F0P  H9   H  HNH2  0   0.353  -3.1215  -0.1399   -2.6789
 F0P  H11  H  HCH1  0   0.284  -3.2108   2.0829   -0.7936
 F0P  H12  H  HOH1  0   0.480  -6.4384   1.0261   -2.6763
 F0P  H13  H  HCH2  0   0.244  -1.5678   2.4241   -2.6116
 F0P  H14  H  HCH2  0   0.249  -2.7913   3.6579   -2.4190
 F0P  H15  H  HCH2  0   0.220  -3.2988   0.4616   -4.5814
 F0P  H16  H  HCH2  0   0.242  -1.6309   0.9473   -4.6831
 F0P  H18  H  HCH2  0   0.241  -3.8268   0.5596   -8.0116
 F0P  H19  H  HCH2  0   0.205  -3.7710  -0.5150   -6.6209
 F0P  H20  H  HCH2  0   0.226  -2.4141   3.3758   -4.7338
 F0P  H21  H  HCH2  0   0.233  -4.0234   2.8281   -4.4074
 F0P  H22  H  HCH1  0   0.260   1.6548   3.6997   -8.1883
 F0P  H23  H  HCR6  0   0.253   5.4315   4.3553  -10.4004
 F0P  H24  H  HCH1  0   0.239  -0.9631   2.8454   -9.4975
 F0P  H25  H  HCH1  0   0.255  -2.1470   3.6400   -7.5690
 F0P  H26  H  HCH1  0   0.249  -0.3923   2.4292   -5.8133
 F0P  H27  H  HCH2  0   0.234  -1.7618   1.0672   -8.1805
 F0P  H28  H  HCH2  0   0.226  -1.0411   0.2044   -6.8267
 F0P  H29  H  HNH2  0   0.406  -8.3393  -3.5135   -3.7049
 F0P  H30  H  HNH2  0   0.405  -7.8048  -1.9019   -3.9219
 F0P  H31  H  HNH2  0   0.403   5.3330   1.0950  -13.4670
 F0P  H32  H  HNH2  0   0.410   3.8597   0.2324  -13.2378
 F0P  H33  H  HOH1  0   0.464  -1.0283   5.0935   -9.8485
 F0P  H34  H  HOH1  0   0.453  -0.9294   4.7755   -5.9573
 F0P  O    O  O     0  -0.448  -5.4728   2.9140   -1.7570

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
 F0P  N6   C6   single    1.335  0.020  1.335
 F0P  N7   C8   aromatic  1.299  0.020  1.299
 F0P  N7   C5   aromatic  1.372  0.020  1.372
 F0P  C8   N9   aromatic  1.369  0.020  1.369
 F0P  C6   C5   aromatic  1.407  0.020  1.407
 F0P  C6   N1   aromatic  1.338  0.020  1.338
 F0P  C5   C4   aromatic  1.386  0.020  1.386
 F0P  N1   C2   aromatic  1.330  0.020  1.330
 F0P  N9   C4   aromatic  1.366  0.020  1.366
 F0P  N9   C1'  single    1.439  0.020  1.439
 F0P  C4   N3   aromatic  1.330  0.020  1.330
 F0P  C2'  O2'  single    1.391  0.020  1.391
 F0P  C2'  C1'  single    1.527  0.020  1.527
 F0P  C2'  C3'  single    1.527  0.020  1.527
 F0P  C2   N3   aromatic  1.322  0.020  1.322
 F0P  C1'  O4'  single    1.400  0.020  1.400
 F0P  O15  C14  double    1.223  0.020  1.223
 F0P  O4'  C4'  single    1.433  0.020  1.433
 F0P  C3'  C4'  single    1.531  0.020  1.531
 F0P  C3'  O3'  single    1.406  0.020  1.406
 F0P  N16  C14  single    1.343  0.020  1.343
 F0P  C14  C12  single    1.496  0.020  1.496
 F0P  C5'  C4'  single    1.525  0.020  1.525
 F0P  C5'  ND   single    1.448  0.020  1.448
 F0P  C12  C13  aromatic  1.392  0.020  1.392
 F0P  C12  C11  aromatic  1.392  0.020  1.392
 F0P  CE   ND   single    1.450  0.020  1.450
 F0P  CE   C3   single    1.528  0.020  1.528
 F0P  C13  C7   aromatic  1.391  0.020  1.391
 F0P  ND   CG   single    1.461  0.020  1.461
 F0P  C11  C10  aromatic  1.386  0.020  1.386
 F0P  C7   C3   single    1.502  0.020  1.502
 F0P  C7   C9   aromatic  1.392  0.020  1.392
 F0P  C10  C9   aromatic  1.388  0.020  1.388
 F0P  CG   C1   single    1.525  0.020  1.525
 F0P  C1   CB   single    1.528  0.020  1.528
 F0P  CB   CA   single    1.540  0.020  1.540
 F0P  CA   N    single    1.446  0.020  1.446
 F0P  CA   C    single    1.523  0.020  1.523
 F0P  O    C    double    1.207  0.020  1.207
 F0P  C    OXT  single    1.329  0.020  1.329
 F0P  C11  H1   single    0.930  0.020  1.080
 F0P  C8   H2   single    0.930  0.020  1.080
 F0P  C9   H3   single    0.930  0.020  1.080
 F0P  C10  H4   single    0.930  0.020  1.080
 F0P  C13  H5   single    0.930  0.020  1.080
 F0P  C3   H6   single    0.970  0.020  1.090
 F0P  C3   H7   single    0.970  0.020  1.090
 F0P  N    H8   single    0.890  0.020  1.040
 F0P  N    H9   single    0.890  0.020  1.040
 F0P  CA   H11  single    0.970  0.020  1.090
 F0P  OXT  H12  single    0.850  0.020  0.980
 F0P  CB   H13  single    0.970  0.020  1.090
 F0P  CB   H14  single    0.970  0.020  1.090
 F0P  CG   H15  single    0.970  0.020  1.090
 F0P  CG   H16  single    0.970  0.020  1.090
 F0P  CE   H18  single    0.970  0.020  1.090
 F0P  CE   H19  single    0.970  0.020  1.090
 F0P  C1   H20  single    0.970  0.020  1.090
 F0P  C1   H21  single    0.970  0.020  1.090
 F0P  C1'  H22  single    0.970  0.020  1.090
 F0P  C2   H23  single    0.930  0.020  1.080
 F0P  C2'  H24  single    0.970  0.020  1.090
 F0P  C3'  H25  single    0.970  0.020  1.090
 F0P  C4'  H26  single    0.970  0.020  1.090
 F0P  C5'  H27  single    0.970  0.020  1.090
 F0P  C5'  H28  single    0.970  0.020  1.090
 F0P  N16  H29  single    0.860  0.020  1.020
 F0P  N16  H30  single    0.860  0.020  1.020
 F0P  N6   H31  single    0.860  0.020  1.020
 F0P  N6   H32  single    0.860  0.020  1.020
 F0P  O2'  H33  single    0.850  0.020  0.980
 F0P  O3'  H34  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
 F0P  N9   C4   N3   128.34  3.000
 F0P  N3   C4   C5   126.50  3.000
 F0P  N9   C4   C5   105.16  3.000
 F0P  O15  C14  N16  122.73  3.000
 F0P  N16  C14  C12  116.26  3.000
 F0P  O15  C14  C12  121.00  3.000
 F0P  N7   C5   C6   132.90  3.000
 F0P  C6   C5   C4   116.29  3.000
 F0P  N7   C5   C4   110.81  3.000
 F0P  N6   C6   N1   119.32  3.000
 F0P  N1   C6   C5   117.90  3.000
 F0P  N6   C6   C5   122.77  3.000
 F0P  H1   C11  C12  120.06  3.000
 F0P  H1   C11  C10  120.01  3.000
 F0P  C12  C11  C10  119.92  3.000
 F0P  C3   C7   C13  120.10  3.000
 F0P  C3   C7   C9   121.33  3.000
 F0P  C13  C7   C9   118.52  3.000
 F0P  H2   C8   N9   121.73  3.000
 F0P  H2   C8   N7   124.85  3.000
 F0P  N9   C8   N7   113.41  3.000
 F0P  H3   C9   C10  119.73  3.000
 F0P  H3   C9   C7   119.62  3.000
 F0P  C10  C9   C7   120.65  3.000
 F0P  H4   C10  C9   119.86  3.000
 F0P  H4   C10  C11  119.84  3.000
 F0P  C9   C10  C11  120.30  3.000
 F0P  C13  C12  C11  119.24  3.000
 F0P  C11  C12  C14  118.31  3.000
 F0P  C13  C12  C14  122.43  3.000
 F0P  H5   C13  C12  120.52  3.000
 F0P  H5   C13  C7   118.10  3.000
 F0P  C12  C13  C7   121.37  3.000
 F0P  C2   N1   C6   119.17  3.000
 F0P  H7   C3   H6   106.86  3.000
 F0P  H7   C3   CE   109.17  3.000
 F0P  H6   C3   CE   110.07  3.000
 F0P  H7   C3   C7   110.77  3.000
 F0P  H6   C3   C7   108.93  3.000
 F0P  CE   C3   C7   110.96  3.000
 F0P  C2   N3   C4   111.70  3.000
 F0P  H9   N    H8   106.17  3.000
 F0P  H9   N    CA   112.40  3.000
 F0P  H8   N    CA   110.38  3.000
 F0P  H11  CA   CB   105.82  3.000
 F0P  H11  CA   C    104.85  3.000
 F0P  CB   CA   C    108.73  3.000
 F0P  H11  CA   N    106.51  3.000
 F0P  C    CA   N    117.27  3.000
 F0P  CB   CA   N    112.72  3.000
 F0P  O    C    OXT  122.92  3.000
 F0P  OXT  C    CA   113.86  3.000
 F0P  O    C    CA   123.21  3.000
 F0P  H12  OXT  C    109.55  3.000
 F0P  H14  CB   H13  106.34  3.000
 F0P  H14  CB   C1   107.69  3.000
 F0P  H13  CB   C1   109.76  3.000
 F0P  H14  CB   CA   107.82  3.000
 F0P  H13  CB   CA   106.66  3.000
 F0P  C1   CB   CA   118.00  3.000
 F0P  H16  CG   H15  105.12  3.000
 F0P  H16  CG   C1   109.32  3.000
 F0P  H15  CG   C1   110.17  3.000
 F0P  H16  CG   ND   110.34  3.000
 F0P  H15  CG   ND   108.92  3.000
 F0P  C1   CG   ND   112.70  3.000
 F0P  C5'  ND   CE   112.78  3.000
 F0P  CE   ND   CG   112.98  3.000
 F0P  C5'  ND   CG   113.38  3.000
 F0P  H19  CE   H18  106.43  3.000
 F0P  H19  CE   ND   111.87  3.000
 F0P  H18  CE   ND   108.60  3.000
 F0P  H19  CE   C3   109.05  3.000
 F0P  H18  CE   C3   108.29  3.000
 F0P  ND   CE   C3   112.38  3.000
 F0P  H21  C1   H20  104.59  3.000
 F0P  H21  C1   CG   109.64  3.000
 F0P  H20  C1   CG   108.37  3.000
 F0P  H21  C1   CB   110.56  3.000
 F0P  H20  C1   CB   107.11  3.000
 F0P  CG   C1   CB   115.91  3.000
 F0P  H22  C1'  O4'  111.91  3.000
 F0P  H22  C1'  N9   106.23  3.000
 F0P  O4'  C1'  N9   109.28  3.000
 F0P  H22  C1'  C2'  110.00  3.000
 F0P  O4'  C1'  C2'  105.47  3.000
 F0P  N9   C1'  C2'  114.07  3.000
 F0P  H23  C2   N3   116.15  3.000
 F0P  H23  C2   N1   115.41  3.000
 F0P  N3   C2   N1   128.43  3.000
 F0P  H24  C2'  O2'  111.56  3.000
 F0P  H24  C2'  C3'  107.80  3.000
 F0P  O2'  C2'  C3'  117.06  3.000
 F0P  H24  C2'  C1'  109.15  3.000
 F0P  C3'  C2'  C1'  101.00  3.000
 F0P  O2'  C2'  C1'  109.61  3.000
 F0P  H25  C3'  O3'  111.72  3.000
 F0P  H25  C3'  C4'  110.59  3.000
 F0P  O3'  C3'  C4'  112.68  3.000
 F0P  H25  C3'  C2'  112.60  3.000
 F0P  O3'  C3'  C2'  107.80  3.000
 F0P  C4'  C3'  C2'  100.98  3.000
 F0P  H26  C4'  O4'  107.74  3.000
 F0P  H26  C4'  C5'  109.72  3.000
 F0P  O4'  C4'  C5'  109.20  3.000
 F0P  H26  C4'  C3'  110.45  3.000
 F0P  C5'  C4'  C3'  113.27  3.000
 F0P  O4'  C4'  C3'  106.25  3.000
 F0P  H28  C5'  H27  106.51  3.000
 F0P  H28  C5'  C4'  108.86  3.000
 F0P  H27  C5'  C4'  109.02  3.000
 F0P  H28  C5'  ND   112.68  3.000
 F0P  H27  C5'  ND   108.35  3.000
 F0P  C4'  C5'  ND   111.26  3.000
 F0P  H30  N16  H29  116.60  3.000
 F0P  H30  N16  C14  122.44  3.000
 F0P  H29  N16  C14  119.57  3.000
 F0P  H32  N6   H31  117.92  3.000
 F0P  H32  N6   C6   120.81  3.000
 F0P  H31  N6   C6   119.93  3.000
 F0P  C8   N7   C5   104.41  3.000
 F0P  C1'  N9   C8   127.28  3.000
 F0P  C1'  N9   C4   126.50  3.000
 F0P  C8   N9   C4   106.22  3.000
 F0P  H33  O2'  C2'  108.86  3.000
 F0P  H34  O3'  C3'  108.40  3.000
 F0P  C4'  O4'  C1'  110.34  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
 F0P  CONST_01  C8   N7   C5   C4      0.00   0.0  0
 F0P  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 F0P  CONST_03  N7   C8   N9   C4      0.00   0.0  0
 F0P  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 F0P  CONST_05  N9   C8   N7   C5      0.00   0.0  0
 F0P  CONST_06  C2   N1   C6   C5      0.00   0.0  0
 F0P  CONST_07  C8   N9   C4   C5      0.00   0.0  0
 F0P  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 F0P  CONST_09  C8   N7   C5   C6    180.00   0.0  0
 F0P  CONST_10  N9   C4   C5   C6    180.00   0.0  0
 F0P  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 F0P  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 F0P  CONST_13  C7   C13  C12  C11     0.00   0.0  0
 F0P  CONST_14  C7   C9   C10  C11     0.00   0.0  0
 F0P  CONST_15  N3   C4   N9   C8    180.00   0.0  0
 F0P  CONST_16  C12  C13  C7   C9      0.00   0.0  0
 F0P  CONST_17  C12  C11  C10  C9      0.00   0.0  0
 F0P  CONST_18  C13  C12  C11  C10     0.00   0.0  0
 F0P  CONST_19  C13  C7   C9   C10     0.00   0.0  0
 F0P  CONST_20  N7   C5   C6   N1    180.00   0.0  0
 F0P  CONST_21  N7   C5   C4   N3    180.00   0.0  0
 F0P  CONST_22  N9   C4   N3   C2    180.00   0.0  0
 F0P  CONST_23  N9   C4   C5   N7      0.00   0.0  0
 F0P  CONST_24  C1'  N9   C4   C5    180.00   0.0  0
 F0P  CONST_25  C1'  N9   C4   N3      0.00   0.0  0
 F0P  CONST_26  N7   C8   N9   C1'   180.00   0.0  0
 F0P  CONST_27  N6   C6   C5   C4    180.00   0.0  0
 F0P  CONST_28  C7   C13  C12  C14   180.00   0.0  0
 F0P  CONST_29  C10  C11  C12  C14   180.00   0.0  0
 F0P  CONST_30  C3   C7   C9   C10   180.00   0.0  0
 F0P  CONST_31  C3   C7   C13  C12   180.00   0.0  0
 F0P  CONST_32  N6   C6   N1   C2    180.00   0.0  0
 F0P  CONST_33  N7   C5   C6   N6      0.00   0.0  0
 F0P  CONST_34  H2   C8   N9   C4    180.00   0.0  0
 F0P  CONST_35  H23  C2   N3   C4    180.00   0.0  0
 F0P  CONST_36  H5   C13  C12  C11   180.00   0.0  0
 F0P  CONST_37  H3   C9   C10  C11   180.00   0.0  0
 F0P  CONST_38  H4   C10  C9   C7    180.00   0.0  0
 F0P  CONST_39  H1   C11  C10  C9    180.00   0.0  0
 F0P  CONST_40  H31  N6   C6   C5    180.00   0.0  0
 F0P  CONST_41  H32  N6   C6   C5      0.00   0.0  0
 F0P  CONST_42  H29  N16  C14  C12   180.00   0.0  0
 F0P  CONST_43  H30  N16  C14  C12     0.00   0.0  0
 F0P  CONST_44  H12  OXT  C    CA    180.00   0.0  0
 F0P  Var_01    O15  C14  C12  C11    24.03  30.0  2
 F0P  Var_02    CE   C3   C7   C9    -86.91  30.0  2
 F0P  Var_03    ND   CE   C3   C7   -174.91  30.0  2
 F0P  Var_04    C4'  C5'  ND   CG    -69.30  30.0  3
 F0P  Var_05    C5'  ND   CE   C3   -162.26  30.0  3
 F0P  Var_06    CG   C1   CB   CA    -65.15  30.0  2
 F0P  Var_07    ND   CG   C1   CB   -170.20  30.0  1
 F0P  Var_08    C1   CG   ND   CE   -113.34  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
 F0P  chir_01  CA   CB   N    C    positiv
 F0P  chir_02  C1'  N9   C2'  O4'  negativ
 F0P  chir_03  C2'  O2'  C3'  C1'  positiv
 F0P  chir_04  C3'  O3'  C4'  C2'  positiv
 F0P  chir_05  C4'  O4'  C3'  C5'  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
 F0P  plan-1  C14  0.020
 F0P  plan-1  C11  0.020
 F0P  plan-1  C7   0.020
 F0P  plan-1  C9   0.020
 F0P  plan-1  C10  0.020
 F0P  plan-1  C12  0.020
 F0P  plan-1  C13  0.020
 F0P  plan-1  C3   0.020
 F0P  plan-1  H1   0.020
 F0P  plan-1  H3   0.020
 F0P  plan-1  H4   0.020
 F0P  plan-1  H5   0.020
 F0P  plan-2  C4   0.020
 F0P  plan-2  C5   0.020
 F0P  plan-2  C6   0.020
 F0P  plan-2  C8   0.020
 F0P  plan-2  N1   0.020
 F0P  plan-2  N3   0.020
 F0P  plan-2  C1'  0.020
 F0P  plan-2  C2   0.020
 F0P  plan-2  N6   0.020
 F0P  plan-2  N7   0.020
 F0P  plan-2  N9   0.020
 F0P  plan-2  H2   0.020
 F0P  plan-2  H23  0.020
 F0P  plan-3  C6   0.020
 F0P  plan-3  N6   0.020
 F0P  plan-3  H31  0.020
 F0P  plan-3  H32  0.020
 F0P  plan-4  C14  0.020
 F0P  plan-4  C12  0.020
 F0P  plan-4  N16  0.020
 F0P  plan-4  O15  0.020
 F0P  plan-4  H29  0.020
 F0P  plan-4  H30  0.020
 F0P  plan-5  CA   0.020
 F0P  plan-5  C    0.020
 F0P  plan-5  OXT  0.020
 F0P  plan-5  H12  0.020
 F0P  plan-5  O    0.020

