# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 18:55:59 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: (6S,9S,12R,13S,17S,20R,21S)-13,21-dihydroxy-2,17-dimethyl-4,7,10,15,18-pentaoxo-6,9-di(propan-2-yl)-12,20-bis(trifluoromethyl)-5,8,11,16,19-pentaazatricosan-23-oic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)CC(O)=O)C(F)(F)F)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
 5FP  5FP  '(6S,9S,12R,13S,17S,20R,21S)-13,21-dihydroxy-2,17-dimethyl-4,7,10,15,18-pentaoxo-6,9-di(propan-2-yl)-12,20-bis(trifluoromethyl)-5,8,11,16,19-pentaazatricosan-23-oic acid (non-preferred name)'  peptide  92  48  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5FP
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
 5FP  C22   C  CH2    0  -0.550   -9.2505  -3.0206   0.1088
 5FP  C23   C  CH1    0  -0.236   -8.7333  -4.3296  -0.4962
 5FP  C39   C  CH3    0  -0.664   -7.2644  -4.5592  -0.1557
 5FP  C24   C  CH3    0  -0.654   -9.5892  -5.4984  -0.0228
 5FP  C21   C  C      0   0.545   -8.5249  -1.8155  -0.4436
 5FP  O21   O  O      0  -0.496   -8.4957  -1.5777  -1.6434
 5FP  N20   N  NH1    0  -0.630   -7.9180  -1.0396   0.4755
 5FP  C19   C  CH1    0  -0.193   -7.1455   0.1380   0.1612
 5FP  C18   C  C      0   0.568   -5.7014  -0.1176   0.5832
 5FP  O18   O  O      0  -0.481   -5.4279  -0.4112   1.7363
 5FP  C36   C  CH1    0  -0.237   -7.6892   1.3958   0.8576
 5FP  C37   C  CH3    0  -0.656   -9.1347   1.6570   0.4523
 5FP  C38   C  CH3    0  -0.669   -6.8171   2.6082   0.5428
 5FP  N17   N  NH1    0  -0.634   -4.7925   0.0125  -0.3966
 5FP  C16   C  CH1    0  -0.199   -3.3668  -0.1345  -0.2090
 5FP  C15   C  C      0   0.579   -2.7235   1.1766  -0.6494
 5FP  O15   O  O      0  -0.463   -2.8311   1.5773  -1.7937
 5FP  C33   C  CH1    0  -0.231   -2.7995  -1.3247  -0.9965
 5FP  C34   C  CH3    0  -0.663   -3.4442  -2.6256  -0.5337
 5FP  C35   C  CH3    0  -0.679   -1.2824  -1.3960  -0.8540
 5FP  N14   N  NH1    0  -0.665   -2.0487   1.8386   0.3154
 5FP  O9    O  O      0  -0.495    2.9074   3.3093  -0.3046
 5FP  C11   C  CH1    0   0.019    0.0700   3.1190   0.4486
 5FP  O11   O  OH1    0  -0.651    0.3211   2.8388   1.8013
 5FP  C12   C  CH1    0  -0.339   -1.4286   3.1211   0.1043
 5FP  C13   C  CT     0   1.041   -2.2218   4.1840   0.8546
 5FP  N8    N  NH1    0  -0.637    2.9096   1.0682  -0.0314
 5FP  C7    C  CH1    0  -0.208    4.3290   0.9246   0.1731
 5FP  C6    C  C      0   0.565    4.7134  -0.5006  -0.2056
 5FP  O6    O  O      0  -0.469    3.8977  -1.4060  -0.2077
 5FP  C29   C  CH3    0  -0.651    4.7350   1.2036   1.6230
 5FP  N5    N  NH1    0  -0.655    6.0206  -0.6697  -0.4790
 5FP  O2    O  OC    -1  -0.612    8.0551  -2.5135   3.8729
 5FP  O1    O  O      0  -0.606    8.9048  -3.8813   2.3321
 5FP  C3    C  CH1    0   0.025    7.7151  -2.2912   0.2997
 5FP  O3    O  OH1    0  -0.665    8.7498  -1.3331   0.2718
 5FP  C4    C  CH1    0  -0.325    6.6182  -1.9562  -0.7261
 5FP  C25   C  CT     0   1.034    7.0904  -2.0088  -2.1720
 5FP  H221  H  HCH2   0   0.242   -9.1770  -3.0643   1.1992
 5FP  H222  H  HCH2   0   0.268  -10.3116  -2.9040  -0.1299
 5FP  H23   H  HCH1   0   0.229   -8.8296  -4.2544  -1.5835
 5FP  H391  H  HCH3   0   0.218   -7.1174  -4.6158   0.9253
 5FP  H392  H  HCH3   0   0.233   -6.9060  -5.4941  -0.5888
 5FP  H393  H  HCH3   0   0.231   -6.6233  -3.7614  -0.5357
 5FP  H241  H  HCH3   0   0.228  -10.6387  -5.3589  -0.2876
 5FP  H242  H  HCH3   0   0.230   -9.2543  -6.4349  -0.4716
 5FP  H243  H  HCH3   0   0.216   -9.5323  -5.6134   1.0623
 5FP  H20   H  HNH1   0   0.399   -7.9698  -1.3122   1.4446
 5FP  H19   H  HCH1   0   0.269   -7.2076   0.2836  -0.9194
 5FP  H36   H  HCH1   0   0.233   -7.6574   1.2197   1.9383
 5FP  H371  H  HCH3   0   0.234   -9.7861   0.8164   0.6902
 5FP  H372  H  HCH3   0   0.236   -9.5210   2.5307   0.9786
 5FP  H373  H  HCH3   0   0.220   -9.2151   1.8533  -0.6192
 5FP  H381  H  HCH3   0   0.223   -6.7682   2.7884  -0.5334
 5FP  H382  H  HCH3   0   0.241   -7.2317   3.5029   1.0078
 5FP  H383  H  HCH3   0   0.232   -5.7953   2.5021   0.9085
 5FP  H17   H  HNH1   0   0.406   -5.1142   0.2377  -1.3259
 5FP  H16   H  HCH1   0   0.278   -3.1963  -0.3054   0.8563
 5FP  H33   H  HCH1   0   0.239   -3.0398  -1.1711  -2.0538
 5FP  H341  H  HCH3   0   0.235   -4.5252  -2.6196  -0.6746
 5FP  H342  H  HCH3   0   0.240   -3.0448  -3.4668  -1.1012
 5FP  H343  H  HCH3   0   0.223   -3.2419  -2.8111   0.5232
 5FP  H351  H  HCH3   0   0.226   -0.9829  -1.4651   0.1945
 5FP  H352  H  HCH3   0   0.249   -0.8956  -2.2782  -1.3642
 5FP  H353  H  HCH3   0   0.234   -0.7840  -0.5313  -1.2945
 5FP  H14   H  HNH1   0   0.412   -2.0479   1.4505   1.2463
 5FP  H11   H  HCH1   0   0.276    0.4512   4.1260   0.2661
 5FP  H1    H  HOH1   0   0.450    0.2741   1.8893   1.9566
 5FP  H12   H  HCH1   0   0.323   -1.5173   3.3623  -0.9576
 5FP  HN8   H  HNH1   0   0.396    2.3550   0.2274   0.0221
 5FP  H7    H  HCH1   0   0.286    4.8491   1.6252  -0.4845
 5FP  H291  H  HCH3   0   0.257    4.4607   2.2215   1.8942
 5FP  H292  H  HCH3   0   0.241    4.2346   0.5168   2.3056
 5FP  H293  H  HCH3   0   0.237    5.8117   1.1030   1.7592
 5FP  HN5   H  HNH1   0   0.410    6.6242   0.1392  -0.4771
 5FP  H3    H  HCH1   0   0.247    8.1579  -3.2494   0.0182
 5FP  HO3   H  HOH1   0   0.448    8.5787  -0.6631   0.9411
 5FP  H4    H  HCH1   0   0.311    5.8366  -2.7138  -0.6349
 5FP  F1    F  F      0  -0.303   -2.3096   3.9428   2.1664
 5FP  C10   C  CH2    0  -0.627    0.8116   2.1621  -0.4755
 5FP  F2    F  F      0  -0.304   -3.4777   4.2519   0.3929
 5FP  F3    F  F      0  -0.304   -1.6794   5.3973   0.7079
 5FP  C9    C  C      0   0.579    2.3090   2.2449  -0.2566
 5FP  F4    F  F      0  -0.305    7.9837  -1.0594  -2.4705
 5FP  C2    C  CH2    0  -0.630    7.1208  -2.4461   1.6875
 5FP  F5    F  F      0  -0.308    6.0638  -1.8471  -3.0187
 5FP  F6    F  F      0  -0.308    7.6558  -3.1876  -2.4610
 5FP  C1    C  C      0   0.420    8.1285  -2.9889   2.7241
 5FP  H101  H  HCH2   0   0.297    0.6105   2.4252  -1.5172
 5FP  H102  H  HCH2   0   0.252    0.4479   1.1406  -0.3366
 5FP  H21   H  HCH2   0   0.222    6.6986  -1.4961   2.0313
 5FP  H22   H  HCH2   0   0.251    6.2813  -3.1485   1.6393

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
 5FP  F6   C25   single  1.339  0.020  1.339
 5FP  C25  F4    single  1.337  0.020  1.337
 5FP  C25  F5    single  1.341  0.020  1.341
 5FP  C25  C4    single  1.522  0.020  1.522
 5FP  C4   C3    single  1.539  0.020  1.539
 5FP  C4   N5    single  1.440  0.020  1.440
 5FP  C4   H4    single  0.970  0.020  1.090
 5FP  C3   O3    single  1.410  0.020  1.410
 5FP  C3   C2    single  1.518  0.020  1.518
 5FP  C3   H3    single  0.970  0.020  1.090
 5FP  O3   HO3   single  0.850  0.020  0.980
 5FP  C2   C1    single  1.544  0.020  1.544
 5FP  C2   H21   single  0.970  0.020  1.090
 5FP  C2   H22   single  0.970  0.020  1.090
 5FP  C1   O2    deloc   1.245  0.020  1.245
 5FP  C1   O1    deloc   1.246  0.020  1.246
 5FP  N5   C6    single  1.346  0.020  1.346
 5FP  N5   HN5   single  0.860  0.020  1.020
 5FP  C6   O6    double  1.219  0.020  1.219
 5FP  C6   C7    single  1.524  0.020  1.524
 5FP  C7   C29   single  1.531  0.020  1.531
 5FP  C7   N8    single  1.441  0.020  1.441
 5FP  C7   H7    single  0.970  0.020  1.090
 5FP  C29  H291  single  0.970  0.020  1.090
 5FP  C29  H292  single  0.970  0.020  1.090
 5FP  C29  H293  single  0.970  0.020  1.090
 5FP  N8   C9    single  1.340  0.020  1.340
 5FP  N8   HN8   single  0.860  0.020  1.020
 5FP  C9   O9    double  1.222  0.020  1.222
 5FP  C9   C10   single  1.516  0.020  1.516
 5FP  C10  C11   single  1.523  0.020  1.523
 5FP  C10  H101  single  0.970  0.020  1.090
 5FP  C10  H102  single  0.970  0.020  1.090
 5FP  C11  O11   single  1.404  0.020  1.404
 5FP  C11  C12   single  1.538  0.020  1.538
 5FP  C11  H11   single  0.970  0.020  1.090
 5FP  O11  H1    single  0.850  0.020  0.980
 5FP  C12  C13   single  1.524  0.020  1.524
 5FP  C12  N14   single  1.440  0.020  1.440
 5FP  C12  H12   single  0.970  0.020  1.090
 5FP  C13  F3    single  1.337  0.020  1.337
 5FP  C13  F2    single  1.340  0.020  1.340
 5FP  C13  F1    single  1.337  0.020  1.337
 5FP  N14  C15   single  1.351  0.020  1.351
 5FP  N14  H14   single  0.860  0.020  1.020
 5FP  C15  O15   double  1.217  0.020  1.217
 5FP  C15  C16   single  1.525  0.020  1.525
 5FP  C16  C33   single  1.536  0.020  1.536
 5FP  C16  N17   single  1.445  0.020  1.445
 5FP  C16  H16   single  0.970  0.020  1.090
 5FP  C33  C35   single  1.525  0.020  1.525
 5FP  C33  C34   single  1.524  0.020  1.524
 5FP  C33  H33   single  0.970  0.020  1.090
 5FP  C35  H351  single  0.970  0.020  1.090
 5FP  C35  H352  single  0.970  0.020  1.090
 5FP  C35  H353  single  0.970  0.020  1.090
 5FP  C34  H341  single  0.970  0.020  1.090
 5FP  C34  H342  single  0.970  0.020  1.090
 5FP  C34  H343  single  0.970  0.020  1.090
 5FP  N17  C18   single  1.343  0.020  1.343
 5FP  N17  H17   single  0.860  0.020  1.020
 5FP  C18  O18   double  1.221  0.020  1.221
 5FP  C18  C19   single  1.526  0.020  1.526
 5FP  C19  C36   single  1.537  0.020  1.537
 5FP  C19  N20   single  1.443  0.020  1.443
 5FP  C19  H19   single  0.970  0.020  1.090
 5FP  C36  C38   single  1.526  0.020  1.526
 5FP  C36  C37   single  1.524  0.020  1.524
 5FP  C36  H36   single  0.970  0.020  1.090
 5FP  C38  H381  single  0.970  0.020  1.090
 5FP  C38  H382  single  0.970  0.020  1.090
 5FP  C38  H383  single  0.970  0.020  1.090
 5FP  C37  H371  single  0.970  0.020  1.090
 5FP  C37  H372  single  0.970  0.020  1.090
 5FP  C37  H373  single  0.970  0.020  1.090
 5FP  N20  C21   single  1.347  0.020  1.347
 5FP  N20  H20   single  0.860  0.020  1.020
 5FP  C21  O21   double  1.223  0.020  1.223
 5FP  C21  C22   single  1.511  0.020  1.511
 5FP  C22  C23   single  1.532  0.020  1.532
 5FP  C22  H221  single  0.970  0.020  1.090
 5FP  C22  H222  single  0.970  0.020  1.090
 5FP  C23  C39   single  1.525  0.020  1.525
 5FP  C23  C24   single  1.524  0.020  1.524
 5FP  C23  H23   single  0.970  0.020  1.090
 5FP  C39  H391  single  0.970  0.020  1.090
 5FP  C39  H392  single  0.970  0.020  1.090
 5FP  C39  H393  single  0.970  0.020  1.090
 5FP  C24  H241  single  0.970  0.020  1.090
 5FP  C24  H242  single  0.970  0.020  1.090
 5FP  C24  H243  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
 5FP  H222  C22  H221  106.68  3.000
 5FP  H222  C22  C21   107.51  3.000
 5FP  H221  C22  C21   111.34  3.000
 5FP  H222  C22  C23   109.41  3.000
 5FP  H221  C22  C23   109.69  3.000
 5FP  C21   C22  C23   112.02  3.000
 5FP  H23   C23  C24   108.18  3.000
 5FP  H23   C23  C39   108.48  3.000
 5FP  C24   C23  C39   110.86  3.000
 5FP  H23   C23  C22   107.70  3.000
 5FP  C24   C23  C22   110.06  3.000
 5FP  C39   C23  C22   111.44  3.000
 5FP  H393  C39  H392  107.16  3.000
 5FP  H393  C39  H391  107.66  3.000
 5FP  H392  C39  H391  107.71  3.000
 5FP  H393  C39  C23   112.20  3.000
 5FP  H392  C39  C23   110.90  3.000
 5FP  H391  C39  C23   110.99  3.000
 5FP  H243  C24  H242  107.59  3.000
 5FP  H243  C24  H241  107.73  3.000
 5FP  H242  C24  H241  107.76  3.000
 5FP  H243  C24  C23   111.10  3.000
 5FP  H242  C24  C23   110.98  3.000
 5FP  H241  C24  C23   111.51  3.000
 5FP  N20   C21  O21   123.12  3.000
 5FP  O21   C21  C22   121.66  3.000
 5FP  N20   C21  C22   115.22  3.000
 5FP  H20   N20  C19   117.23  3.000
 5FP  H20   N20  C21   118.49  3.000
 5FP  C19   N20  C21   124.23  3.000
 5FP  H19   C19  C36   108.61  3.000
 5FP  H19   C19  C18   110.48  3.000
 5FP  C36   C19  C18   110.27  3.000
 5FP  H19   C19  N20   107.08  3.000
 5FP  C36   C19  N20   112.32  3.000
 5FP  C18   C19  N20   108.04  3.000
 5FP  N17   C18  O18   124.11  3.000
 5FP  O18   C18  C19   120.90  3.000
 5FP  N17   C18  C19   114.99  3.000
 5FP  H36   C36  C38   108.34  3.000
 5FP  H36   C36  C37   108.51  3.000
 5FP  C38   C36  C37   110.55  3.000
 5FP  H36   C36  C19   107.77  3.000
 5FP  C37   C36  C19   110.82  3.000
 5FP  C38   C36  C19   110.76  3.000
 5FP  H373  C37  H372  107.66  3.000
 5FP  H373  C37  H371  107.98  3.000
 5FP  H372  C37  H371  107.51  3.000
 5FP  H373  C37  C36   111.20  3.000
 5FP  H372  C37  C36   110.18  3.000
 5FP  H371  C37  C36   112.13  3.000
 5FP  H383  C38  H382  107.05  3.000
 5FP  H383  C38  H381  107.72  3.000
 5FP  H382  C38  H381  107.57  3.000
 5FP  H383  C38  C36   112.89  3.000
 5FP  H382  C38  C36   110.29  3.000
 5FP  H381  C38  C36   111.09  3.000
 5FP  H17   N17  C16   117.18  3.000
 5FP  H17   N17  C18   118.55  3.000
 5FP  C16   N17  C18   124.27  3.000
 5FP  H16   C16  C33   108.73  3.000
 5FP  H16   C16  C15   110.50  3.000
 5FP  C33   C16  C15   111.24  3.000
 5FP  H16   C16  N17   107.24  3.000
 5FP  C33   C16  N17   112.12  3.000
 5FP  C15   C16  N17   106.92  3.000
 5FP  N14   C15  O15   123.66  3.000
 5FP  O15   C15  C16   121.14  3.000
 5FP  N14   C15  C16   115.20  3.000
 5FP  H33   C33  C35   108.36  3.000
 5FP  H33   C33  C34   108.67  3.000
 5FP  C35   C33  C34   110.64  3.000
 5FP  H33   C33  C16   107.78  3.000
 5FP  C34   C33  C16   110.47  3.000
 5FP  C35   C33  C16   110.83  3.000
 5FP  H343  C34  H342  107.75  3.000
 5FP  H343  C34  H341  108.04  3.000
 5FP  H342  C34  H341  107.47  3.000
 5FP  H343  C34  C33   111.13  3.000
 5FP  H342  C34  C33   110.22  3.000
 5FP  H341  C34  C33   112.06  3.000
 5FP  H353  C35  H352  106.88  3.000
 5FP  H353  C35  H351  108.20  3.000
 5FP  H352  C35  H351  107.50  3.000
 5FP  H353  C35  C33   112.31  3.000
 5FP  H352  C35  C33   110.30  3.000
 5FP  H351  C35  C33   111.42  3.000
 5FP  H14   N14  C12   118.53  3.000
 5FP  H14   N14  C15   118.10  3.000
 5FP  C12   N14  C15   123.16  3.000
 5FP  H11   C11  C12   107.55  3.000
 5FP  H11   C11  O11   106.41  3.000
 5FP  C12   C11  O11   112.97  3.000
 5FP  H11   C11  C10   107.94  3.000
 5FP  C12   C11  C10   109.85  3.000
 5FP  O11   C11  C10   111.84  3.000
 5FP  H1    O11  C11   110.08  3.000
 5FP  H12   C12  C13   106.40  3.000
 5FP  H12   C12  C11   107.28  3.000
 5FP  C13   C12  C11   113.46  3.000
 5FP  H12   C12  N14   107.70  3.000
 5FP  C13   C12  N14   108.96  3.000
 5FP  C11   C12  N14   112.68  3.000
 5FP  C12   C13  F3    111.57  3.000
 5FP  F3    C13  F2    107.24  3.000
 5FP  C12   C13  F2    110.71  3.000
 5FP  F2    C13  F1    106.61  3.000
 5FP  F3    C13  F1    107.34  3.000
 5FP  C12   C13  F1    113.05  3.000
 5FP  HN8   N8   C7    116.80  3.000
 5FP  HN8   N8   C9    119.63  3.000
 5FP  C7    N8   C9    123.55  3.000
 5FP  H7    C7   C29   109.07  3.000
 5FP  H7    C7   C6    109.27  3.000
 5FP  C29   C7   C6    109.80  3.000
 5FP  H7    C7   N8    108.63  3.000
 5FP  C29   C7   N8    112.17  3.000
 5FP  C6    C7   N8    107.84  3.000
 5FP  N5    C6   O6    123.81  3.000
 5FP  O6    C6   C7    121.76  3.000
 5FP  N5    C6   C7    114.39  3.000
 5FP  H293  C29  H292  108.48  3.000
 5FP  H293  C29  H291  107.71  3.000
 5FP  H292  C29  H291  108.51  3.000
 5FP  H293  C29  C7    111.31  3.000
 5FP  H292  C29  C7    110.88  3.000
 5FP  H291  C29  C7    109.85  3.000
 5FP  HN5   N5   C4    117.92  3.000
 5FP  HN5   N5   C6    118.67  3.000
 5FP  C4    N5   C6    123.37  3.000
 5FP  H3    C3   C4    107.95  3.000
 5FP  H3    C3   O3    107.06  3.000
 5FP  C4    C3   O3    111.21  3.000
 5FP  H3    C3   C2    107.75  3.000
 5FP  O3    C3   C2    112.00  3.000
 5FP  C4    C3   C2    110.65  3.000
 5FP  HO3   O3   C3    109.20  3.000
 5FP  H4    C4   C25   106.11  3.000
 5FP  H4    C4   C3    107.66  3.000
 5FP  C25   C4   C3    113.87  3.000
 5FP  H4    C4   N5    107.96  3.000
 5FP  C3    C4   N5    112.08  3.000
 5FP  C25   C4   N5    108.82  3.000
 5FP  C4    C25  F6    111.50  3.000
 5FP  C4    C25  F5    111.00  3.000
 5FP  F6    C25  F5    107.05  3.000
 5FP  C4    C25  F4    113.25  3.000
 5FP  F5    C25  F4    106.55  3.000
 5FP  F6    C25  F4    107.15  3.000
 5FP  H102  C10  H101  106.55  3.000
 5FP  H102  C10  C11   110.36  3.000
 5FP  H101  C10  C11   109.72  3.000
 5FP  H102  C10  C9    111.19  3.000
 5FP  H101  C10  C9    107.83  3.000
 5FP  C11   C10  C9    111.05  3.000
 5FP  N8    C9   O9    123.50  3.000
 5FP  O9    C9   C10   121.72  3.000
 5FP  N8    C9   C10   114.77  3.000
 5FP  H22   C2   H21   105.94  3.000
 5FP  H22   C2   C3    108.98  3.000
 5FP  H21   C2   C3    110.46  3.000
 5FP  H22   C2   C1    107.71  3.000
 5FP  H21   C2   C1    110.23  3.000
 5FP  C3    C2   C1    113.22  3.000
 5FP  O1    C1   C2    116.56  3.000
 5FP  O1    C1   O2    126.88  3.000
 5FP  C2    C1   O2    116.53  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
 5FP  CONST_01  C19   N20  C21  C22   180.00   0.0  0
 5FP  CONST_02  C19   N20  C21  O21     0.00   0.0  0
 5FP  CONST_03  C16   N17  C18  C19   180.00   0.0  0
 5FP  CONST_04  C16   N17  C18  O18     0.00   0.0  0
 5FP  CONST_05  C12   N14  C15  C16   180.00   0.0  0
 5FP  CONST_06  C12   N14  C15  O15     0.00   0.0  0
 5FP  CONST_07  C7    N8   C9   C10   180.00   0.0  0
 5FP  CONST_08  C7    N8   C9   O9      0.00   0.0  0
 5FP  CONST_09  C4    N5   C6   C7    180.00   0.0  0
 5FP  CONST_10  C4    N5   C6   O6      0.00   0.0  0
 5FP  CONST_11  H20   N20  C21  C22     0.00   0.0  0
 5FP  CONST_12  H17   N17  C18  C19     0.00   0.0  0
 5FP  CONST_13  H14   N14  C15  C16     0.00   0.0  0
 5FP  CONST_14  HN8   N8   C9   C10     0.00   0.0  0
 5FP  CONST_15  HN5   N5   C6   C7      0.00   0.0  0
 5FP  Var_01    N20   C21  C22  C23  -122.42  30.0  1
 5FP  Var_02    C21   C22  C23  C39    62.55  30.0  1
 5FP  Var_03    C11   C10  C9   O9    -53.36  30.0  3
 5FP  Var_04    C3    C2   C1   O2    142.41  30.0  2
 5FP  Var_05    H391  C39  C23  C22    60.18  30.0  3
 5FP  Var_06    H241  C24  C23  C22    57.95  30.0  3
 5FP  Var_07    H381  C38  C36  C19    58.58  30.0  3
 5FP  Var_08    H371  C37  C36  C19    58.32  30.0  3
 5FP  Var_09    H351  C35  C33  C16    57.17  30.0  3
 5FP  Var_10    H341  C34  C33  C16    59.89  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
 5FP  chir_01  C19  C18  C36  N20  positiv
 5FP  chir_02  C16  N17  C15  C33  positiv
 5FP  chir_03  C11  O11  C12  C10  positiv
 5FP  chir_04  C12  N14  C11  C13  positiv
 5FP  chir_05  C7   N8   C6   C29  positiv
 5FP  chir_06  C3   O3   C2   C4   negativ
 5FP  chir_07  C4   N5   C3   C25  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
 5FP  plan-1  C22  0.020
 5FP  plan-1  C21  0.020
 5FP  plan-1  O21  0.020
 5FP  plan-1  N20  0.020
 5FP  plan-1  C19  0.020
 5FP  plan-1  H20  0.020
 5FP  plan-2  O2   0.020
 5FP  plan-2  O1   0.020
 5FP  plan-2  C2   0.020
 5FP  plan-2  C1   0.020
 5FP  plan-3  C19  0.020
 5FP  plan-3  C18  0.020
 5FP  plan-3  O18  0.020
 5FP  plan-3  N17  0.020
 5FP  plan-3  C16  0.020
 5FP  plan-3  H17  0.020
 5FP  plan-4  C16  0.020
 5FP  plan-4  C15  0.020
 5FP  plan-4  O15  0.020
 5FP  plan-4  N14  0.020
 5FP  plan-4  C12  0.020
 5FP  plan-4  H14  0.020
 5FP  plan-5  C7   0.020
 5FP  plan-5  C6   0.020
 5FP  plan-5  O6   0.020
 5FP  plan-5  N5   0.020
 5FP  plan-5  C4   0.020
 5FP  plan-5  HN5  0.020
 5FP  plan-6  O9   0.020
 5FP  plan-6  N8   0.020
 5FP  plan-6  C7   0.020
 5FP  plan-6  HN8  0.020
 5FP  plan-6  C10  0.020
 5FP  plan-6  C9   0.020

