# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 16 08:05:42 2022
#   Inital geometry file: a 194 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(S[C@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O)=NCCCC[C@H](N)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
 FZN  FZN  '(2S)-2-amino-6-{[(1Z)-1-{[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]sulfanyl}ethylidene]amino}hexanoic acid (non-preferred name)'  L-peptide  82  48  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_FZN
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
 FZN  N     N  NH2    0  -0.801   -4.2114  23.8448  -25.8610
 FZN  CA    C  CH1    0  -0.179   -4.7950  23.6117  -24.5406
 FZN  CB    C  CH2    0  -0.456   -4.0713  24.5043  -23.5301
 FZN  C     C  C      0   0.240   -6.3194  23.8736  -24.4708
 FZN  O     O  O      0  -0.362   -6.7165  24.9291  -25.0104
 FZN  C4    C  CH2    0  -0.397   -3.7201  25.1688  -21.1049
 FZN  C5    C  CH2    0  -0.276   -4.2433  25.0209  -19.6846
 FZN  N2    N  N      0  -0.282   -3.5269  25.8753  -18.7673
 FZN  C6    C  C      0   0.013   -3.6452  25.7491  -17.5196
 FZN  C7    C  CH3    0  -0.717   -2.9046  26.6531  -16.5834
 FZN  S1    S  S2     0   0.019   -4.7948  24.5729  -16.8186
 FZN  C8    C  CR15   0  -0.115   -4.5107  24.5940  -14.9983
 FZN  O3    O  O      0  -0.455   -5.5865  23.8759  -14.4719
 FZN  C11   C  CR15   0   0.124   -5.1542  22.5497  -14.1867
 FZN  C10   C  CR15   0  -0.013   -3.7585  22.7898  -13.6057
 FZN  O2    O  OH1    0  -0.648   -2.9252  21.6833  -13.4808
 FZN  C9    C  CR15   0  -0.029   -3.2087  23.8796  -14.5546
 FZN  O1    O  OH1    0  -0.620   -2.4336  23.3240  -15.5813
 FZN  C12   C  CH2    0  -0.202   -6.1560  21.9214  -13.2429
 FZN  O4    O  O2     0  -0.654   -5.7891  20.5724  -13.1013
 FZN  P1    P  P      0   1.322   -6.0517  19.7701  -11.6950
 FZN  O5    O  O      0  -0.766   -5.7925  18.3334  -12.0051
 FZN  O6    O  OP    -1  -0.884   -5.3482  20.4788  -10.5811
 FZN  O7    O  O2     0  -0.709   -7.6569  20.0336  -11.4283
 FZN  P2    P  P      0   1.363   -8.9712  19.4660  -12.2372
 FZN  O8    O  OP    -1  -0.829  -10.1216  20.3109  -11.7823
 FZN  O9    O  O      0  -0.691   -8.6685  19.2502  -13.6833
 FZN  O10   O  O2     0  -0.631   -9.0922  17.9545  -11.5980
 FZN  CZ1   C  CH2    0  -0.195   -9.4579  17.7433  -10.2568
 FZN  CZ2   C  CR15   0   0.025  -10.7024  16.8712  -10.1965
 FZN  CZ4   C  CR15   0   0.028  -11.9615  17.5317  -10.7420
 FZN  OZ5   O  OH1    0  -0.677  -12.8161  16.5144  -11.2055
 FZN  CZ6   C  CR15   0  -0.032  -12.5147  18.2025   -9.4883
 FZN  OZ7   O  OH1    0  -0.681  -13.8737  18.4887   -9.6102
 FZN  CZ8   C  CR15   0   0.162  -12.1857  17.1468   -8.4236
 FZN  OZ3   O  O      0  -0.538  -10.9720  16.5721   -8.8220
 FZN  N9    N  NR5    0  -0.532  -12.0396  17.6635   -7.0869
 FZN  C17   C  CR56   0   0.487  -12.6682  17.2125   -5.9606
 FZN  C14   C  CR56   0  -0.004  -12.1177  17.9440   -4.9201
 FZN  N10   N  N      0  -0.454  -11.1704  18.8193   -5.3865
 FZN  CZ9   C  CR15   0   0.149  -11.1470  18.6161   -6.6686
 FZN  N13   N  N      0  -0.378  -13.6037  16.2720   -5.8589
 FZN  C16   C  CR16   0   0.031  -13.9798  16.0920   -4.6043
 FZN  N12   N  N      0  -0.494  -13.5448  16.7142   -3.5122
 FZN  C15   C  CR6    0   0.330  -12.6028  17.6571   -3.6314
 FZN  N11   N  NH2    0  -0.755  -12.1635  18.2821   -2.5382
 FZN  C13   C  CH2    0  -0.425   -4.5346  24.3395  -22.0898
 FZN  OXT   O  OC    -1  -0.627   -7.0203  23.0366  -23.8653
 FZN  HN    H  HNH2   0   0.329   -4.6203  23.1917  -26.5198
 FZN  HB    H  HCH2   0   0.224   -2.9976  24.3017  -23.5977
 FZN  HBA   H  HCH2   0   0.182   -4.2056  25.5502  -23.8288
 FZN  H4    H  HCH2   0   0.165   -2.6659  24.8790  -21.1460
 FZN  H4A   H  HCH2   0   0.207   -3.7648  26.2243  -21.3901
 FZN  H5    H  HCH2   0   0.292   -5.3060  25.2962  -19.6746
 FZN  H5A   H  HCH2   0   0.195   -4.1981  23.9657  -19.3810
 FZN  H7    H  HCH3   0   0.271   -2.3305  27.3732  -17.1618
 FZN  H7A   H  HCH3   0   0.276   -3.5883  27.1961  -15.9300
 FZN  H7B   H  HCH3   0   0.244   -2.2156  26.0922  -15.9517
 FZN  H8    H  HCR5   0   0.321   -4.5609  25.6227  -14.6435
 FZN  H11   H  HCR5   0   0.142   -5.0963  21.9529  -15.1112
 FZN  H10   H  HCR5   0   0.212   -3.8860  23.2205  -12.6058
 FZN  HO2   H  HOH1   0   0.418   -2.4880  21.5494  -14.3314
 FZN  H9    H  HCR5   0   0.210   -2.5607  24.5791  -14.0239
 FZN  HO1   H  HOH1   0   0.464   -3.0067  23.0181  -16.2983
 FZN  H12   H  HCH2   0   0.185   -6.1332  22.4696  -12.2935
 FZN  H12A  H  HCH2   0   0.226   -7.1708  21.9993  -13.6495
 FZN  HZ1   H  HCH2   0   0.254   -8.6426  17.2230   -9.7439
 FZN  HZ1A  H  HCH2   0   0.239   -9.6280  18.6805   -9.7165
 FZN  HZ2   H  HCR5   0   0.249  -10.5124  15.9323  -10.7264
 FZN  HZ4   H  HCR5   0   0.216  -11.7389  18.2650  -11.5245
 FZN  HOZ5  H  HOH1   0   0.458  -13.6633  16.9092  -11.4368
 FZN  HZ6   H  HCR5   0   0.269  -11.9295  19.1139   -9.3010
 FZN  HOZ7  H  HOH1   0   0.476  -14.1326  19.0861   -8.9014
 FZN  HZ8   H  HCR5   0   0.275  -12.9887  16.4032   -8.3778
 FZN  HZ9   H  HCR5   0   0.330  -10.5010  19.1302   -7.3652
 FZN  H16   H  HCR6   0   0.242  -14.7424  15.3384   -4.4381
 FZN  HN11  H  HNH2   0   0.380  -12.5228  18.0326   -1.6328
 FZN  HN1A  H  HNH2   0   0.388  -11.4391  18.9764   -2.5909
 FZN  H13   H  HCH2   0   0.162   -5.5837  24.6359  -22.0021
 FZN  H13A  H  HCH2   0   0.221   -4.4931  23.2822  -21.8058
 FZN  HA    H  HCH1   0   0.167   -4.6071  22.5664  -24.2726
 FZN  HNA   H  HNH2   0   0.328   -4.5322  24.7555  -26.1711

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
 FZN  N    CA    single    1.458  0.019  1.458
 FZN  N    HN    single    0.890  0.020  1.040
 FZN  C    CA    single    1.525  0.021  1.525
 FZN  CA   CB    single    1.530  0.020  1.530
 FZN  CB   C13   single    1.522  0.020  1.522
 FZN  CB   HB    single    0.970  0.020  1.090
 FZN  CB   HBA   single    0.970  0.020  1.090
 FZN  O    C     deloc     1.231  0.020  1.231
 FZN  C    OXT   deloc     1.248  0.020  1.248
 FZN  C13  C4    single    1.524  0.020  1.524
 FZN  C4   C5    single    1.521  0.020  1.521
 FZN  C4   H4    single    0.970  0.020  1.090
 FZN  C4   H4A   single    0.970  0.020  1.090
 FZN  C5   N2    single    1.444  0.020  1.444
 FZN  C5   H5    single    0.970  0.020  1.090
 FZN  C5   H5A   single    0.970  0.020  1.090
 FZN  N2   C6    double    1.260  0.020  1.260
 FZN  C6   S1    single    1.788  0.020  1.788
 FZN  C6   C7    single    1.497  0.020  1.497
 FZN  C7   H7    single    0.970  0.020  1.090
 FZN  C7   H7A   single    0.970  0.020  1.090
 FZN  C7   H7B   single    0.970  0.020  1.090
 FZN  S1   C8    single    1.842  0.020  1.842
 FZN  O3   C8    single    1.397  0.020  1.397
 FZN  C8   C9    single    1.550  0.020  1.550
 FZN  C8   H8    single    0.970  0.020  1.090
 FZN  O3   C11   single    1.424  0.020  1.424
 FZN  C11  C10   single    1.531  0.020  1.531
 FZN  C11  C12   single    1.513  0.020  1.513
 FZN  C11  H11   single    0.970  0.020  1.090
 FZN  C9   C10   single    1.546  0.020  1.546
 FZN  O2   C10   single    1.391  0.020  1.391
 FZN  C10  H10   single    0.970  0.020  1.090
 FZN  O2   HO2   single    0.850  0.020  0.980
 FZN  O1   C9    single    1.401  0.020  1.401
 FZN  C9   H9    single    0.970  0.020  1.090
 FZN  O1   HO1   single    0.850  0.020  0.980
 FZN  O4   C12   single    1.405  0.020  1.405
 FZN  C12  H12   single    0.970  0.020  1.090
 FZN  C12  H12A  single    0.970  0.020  1.090
 FZN  O4   P1    single    1.640  0.020  1.640
 FZN  O5   P1    deloc     1.493  0.020  1.493
 FZN  P1   O6    deloc     1.496  0.020  1.496
 FZN  P1   O7    single    1.648  0.020  1.648
 FZN  O7   P2    single    1.644  0.020  1.644
 FZN  O9   P2    deloc     1.493  0.020  1.493
 FZN  P2   O10   single    1.646  0.020  1.646
 FZN  P2   O8    deloc     1.498  0.020  1.498
 FZN  O10  CZ1   single    1.406  0.020  1.406
 FZN  CZ1  CZ2   single    1.521  0.020  1.521
 FZN  CZ1  HZ1   single    0.970  0.020  1.090
 FZN  CZ1  HZ1A  single    0.970  0.020  1.090
 FZN  CZ2  CZ4   single    1.523  0.020  1.523
 FZN  CZ2  OZ3   single    1.432  0.020  1.432
 FZN  CZ2  HZ2   single    0.970  0.020  1.090
 FZN  OZ5  CZ4   single    1.407  0.020  1.407
 FZN  CZ4  CZ6   single    1.526  0.020  1.526
 FZN  CZ4  HZ4   single    0.970  0.020  1.090
 FZN  OZ5  HOZ5  single    0.850  0.020  0.980
 FZN  CZ6  OZ7   single    1.394  0.020  1.394
 FZN  CZ6  CZ8   single    1.535  0.020  1.535
 FZN  CZ6  HZ6   single    0.970  0.020  1.090
 FZN  OZ7  HOZ7  single    0.850  0.020  0.980
 FZN  OZ3  CZ8   single    1.401  0.020  1.401
 FZN  CZ8  N9    single    1.440  0.020  1.440
 FZN  CZ8  HZ8   single    0.970  0.020  1.090
 FZN  N9   C17   aromatic  1.366  0.020  1.366
 FZN  N9   CZ9   aromatic  1.371  0.020  1.371
 FZN  N13  C17   aromatic  1.330  0.020  1.330
 FZN  C17  C14   aromatic  1.386  0.020  1.386
 FZN  N10  C14   aromatic  1.372  0.020  1.372
 FZN  C14  C15   aromatic  1.407  0.020  1.407
 FZN  CZ9  N10   aromatic  1.298  0.020  1.298
 FZN  CZ9  HZ9   single    0.930  0.020  1.080
 FZN  N13  C16   aromatic  1.322  0.020  1.322
 FZN  C16  N12   aromatic  1.330  0.020  1.330
 FZN  C16  H16   single    0.930  0.020  1.080
 FZN  N12  C15   aromatic  1.338  0.020  1.338
 FZN  C15  N11   single    1.334  0.020  1.334
 FZN  N11  HN11  single    0.860  0.020  1.020
 FZN  N11  HN1A  single    0.860  0.020  1.020
 FZN  C13  H13   single    0.970  0.020  1.090
 FZN  C13  H13A  single    0.970  0.020  1.090
 FZN  CA   HA    single    0.970  0.020  0.970
 FZN  N    HNA   single    0.890  0.020  1.040

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
 FZN  HNA   N    HN    104.61  3.000
 FZN  HNA   N    CA    107.04  3.000
 FZN  HN    N    CA    108.85  3.000
 FZN  HA    CA   C     109.00  3.000
 FZN  HA    CA   CB    109.00  3.000
 FZN  C     CA   CB    110.10  1.900
 FZN  HA    CA   N     110.00  3.000
 FZN  CB    CA   N     110.50  1.700
 FZN  C     CA   N     111.00  2.800
 FZN  HBA   CB   HB    106.26  3.000
 FZN  HBA   CB   C13   108.90  3.000
 FZN  HB    CB   C13   109.69  3.000
 FZN  HBA   CB   CA    108.59  3.000
 FZN  HB    CB   CA    108.37  3.000
 FZN  C13   CB   CA    114.70  3.000
 FZN  OXT   C    O     126.66  3.000
 FZN  OXT   C    CA    117.47  3.000
 FZN  O     C    CA    120.80  1.700
 FZN  H4A   C4   H4    106.56  3.000
 FZN  H4A   C4   C13   109.56  3.000
 FZN  H4    C4   C13   110.28  3.000
 FZN  H4A   C4   C5    108.86  3.000
 FZN  H4    C4   C5    109.93  3.000
 FZN  C13   C4   C5    111.52  3.000
 FZN  H5A   C5   H5    106.15  3.000
 FZN  H5A   C5   N2    111.86  3.000
 FZN  H5    C5   N2    109.03  3.000
 FZN  H5A   C5   C4    109.71  3.000
 FZN  H5    C5   C4    108.49  3.000
 FZN  N2    C5   C4    111.41  3.000
 FZN  C6    N2   C5    121.56  3.000
 FZN  S1    C6   C7    118.04  3.000
 FZN  C7    C6   N2    120.82  3.000
 FZN  S1    C6   N2    120.97  3.000
 FZN  H7B   C7   H7A   107.78  3.000
 FZN  H7B   C7   H7    108.37  3.000
 FZN  H7A   C7   H7    108.66  3.000
 FZN  H7B   C7   C6    111.36  3.000
 FZN  H7A   C7   C6    111.42  3.000
 FZN  H7    C7   C6    109.17  3.000
 FZN  C8    S1   C6    106.30  3.000
 FZN  H8    C8   C9    112.38  3.000
 FZN  H8    C8   O3    109.10  3.000
 FZN  C9    C8   O3    107.59  3.000
 FZN  H8    C8   S1    109.00  3.000
 FZN  C9    C8   S1    114.02  3.000
 FZN  O3    C8   S1    104.35  3.000
 FZN  C11   O3   C8    108.70  3.000
 FZN  H11   C11  C12   109.47  3.000
 FZN  H11   C11  C10   110.83  3.000
 FZN  C12   C11  C10   115.60  3.000
 FZN  H11   C11  O3    110.63  3.000
 FZN  C12   C11  O3    108.10  3.000
 FZN  C10   C11  O3    101.93  3.000
 FZN  H10   C10  C9    108.92  3.000
 FZN  H10   C10  O2    107.48  3.000
 FZN  C9    C10  O2    113.75  3.000
 FZN  H10   C10  C11   107.57  3.000
 FZN  O2    C10  C11   117.11  3.000
 FZN  C9    C10  C11   101.65  3.000
 FZN  HO2   O2   C10   107.61  3.000
 FZN  H9    C9   O1    106.38  3.000
 FZN  H9    C9   C10   111.38  3.000
 FZN  O1    C9   C10   111.53  3.000
 FZN  H9    C9   C8    110.03  3.000
 FZN  O1    C9   C8    115.95  3.000
 FZN  C10   C9   C8    101.65  3.000
 FZN  HO1   O1   C9    109.92  3.000
 FZN  H12A  C12  H12   107.75  3.000
 FZN  H12A  C12  O4    110.33  3.000
 FZN  H12   C12  O4    112.79  3.000
 FZN  H12A  C12  C11   110.61  3.000
 FZN  H12   C12  C11   108.58  3.000
 FZN  O4    C12  C11   106.77  3.000
 FZN  P1    O4   C12   120.94  3.000
 FZN  O7    P1   O6    105.17  3.000
 FZN  O7    P1   O5    110.89  3.000
 FZN  O6    P1   O5    121.94  3.000
 FZN  O7    P1   O4    102.50  3.000
 FZN  O6    P1   O4    109.36  3.000
 FZN  O5    P1   O4    105.36  3.000
 FZN  P2    O7   P1    130.06  3.000
 FZN  O10   P2   O9    104.97  3.000
 FZN  O10   P2   O8    110.10  3.000
 FZN  O9    P2   O8    122.09  3.000
 FZN  O8    P2   O7    105.65  3.000
 FZN  O10   P2   O7    100.65  3.000
 FZN  O9    P2   O7    111.36  3.000
 FZN  CZ1   O10  P2    121.84  3.000
 FZN  HZ1A  CZ1  HZ1   106.93  3.000
 FZN  HZ1A  CZ1  CZ2   110.13  3.000
 FZN  HZ1   CZ1  CZ2   108.56  3.000
 FZN  HZ1A  CZ1  O10   112.49  3.000
 FZN  HZ1   CZ1  O10   108.94  3.000
 FZN  CZ2   CZ1  O10   109.68  3.000
 FZN  HZ2   CZ2  OZ3   108.54  3.000
 FZN  HZ2   CZ2  CZ4   110.01  3.000
 FZN  OZ3   CZ2  CZ4   106.18  3.000
 FZN  HZ2   CZ2  CZ1   109.30  3.000
 FZN  OZ3   CZ2  CZ1   108.17  3.000
 FZN  CZ4   CZ2  CZ1   114.44  3.000
 FZN  HZ4   CZ4  CZ6   111.49  3.000
 FZN  HZ4   CZ4  OZ5   111.85  3.000
 FZN  CZ6   CZ4  OZ5   111.61  3.000
 FZN  HZ4   CZ4  CZ2   112.23  3.000
 FZN  CZ6   CZ4  CZ2   101.31  3.000
 FZN  OZ5   CZ4  CZ2   107.86  3.000
 FZN  HOZ5  OZ5  CZ4   108.48  3.000
 FZN  HZ6   CZ6  CZ8   109.75  3.000
 FZN  HZ6   CZ6  OZ7   111.33  3.000
 FZN  CZ8   CZ6  OZ7   114.25  3.000
 FZN  HZ6   CZ6  CZ4   108.15  3.000
 FZN  CZ8   CZ6  CZ4   100.94  3.000
 FZN  OZ7   CZ6  CZ4   111.83  3.000
 FZN  HOZ7  OZ7  CZ6   108.98  3.000
 FZN  HZ8   CZ8  N9    106.21  3.000
 FZN  HZ8   CZ8  OZ3   111.63  3.000
 FZN  N9    CZ8  OZ3   108.86  3.000
 FZN  HZ8   CZ8  CZ6   109.80  3.000
 FZN  N9    CZ8  CZ6   114.75  3.000
 FZN  OZ3   CZ8  CZ6   105.70  3.000
 FZN  CZ8   OZ3  CZ2   110.51  3.000
 FZN  CZ9   N9   C17   106.10  3.000
 FZN  CZ9   N9   CZ8   126.76  3.000
 FZN  C17   N9   CZ8   126.86  3.000
 FZN  N13   C17  C14   126.51  3.000
 FZN  C14   C17  N9    105.19  3.000
 FZN  N13   C17  N9    128.30  3.000
 FZN  C15   C14  N10   132.84  3.000
 FZN  C15   C14  C17   116.31  3.000
 FZN  N10   C14  C17   110.85  3.000
 FZN  CZ9   N10  C14   104.38  3.000
 FZN  HZ9   CZ9  N10   124.97  3.000
 FZN  HZ9   CZ9  N9    121.56  3.000
 FZN  N10   CZ9  N9    113.47  3.000
 FZN  C16   N13  C17   111.65  3.000
 FZN  H16   C16  N12   115.41  3.000
 FZN  H16   C16  N13   116.10  3.000
 FZN  N12   C16  N13   128.49  3.000
 FZN  C15   N12  C16   119.13  3.000
 FZN  N11   C15  N12   119.28  3.000
 FZN  N11   C15  C14   122.81  3.000
 FZN  N12   C15  C14   117.91  3.000
 FZN  HN1A  N11  HN11  118.44  3.000
 FZN  HN1A  N11  C15   121.22  3.000
 FZN  HN11  N11  C15   120.27  3.000
 FZN  H13A  C13  H13   106.08  3.000
 FZN  H13A  C13  C4    109.73  3.000
 FZN  H13   C13  C4    108.27  3.000
 FZN  H13A  C13  CB    109.77  3.000
 FZN  H13   C13  CB    109.78  3.000
 FZN  C4    C13  CB    112.96  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
 FZN  CONST_01  C16   N13  C17  N9    180.00   0.0  0
 FZN  CONST_02  N10   C14  C17  N9      0.00   0.0  0
 FZN  CONST_03  C15   C14  C17  N9    180.00   0.0  0
 FZN  CONST_04  C14   N10  CZ9  N9      0.00   0.0  0
 FZN  CONST_05  N10   CZ9  N9   C17     0.00   0.0  0
 FZN  CONST_06  N12   C16  N13  C17     0.00   0.0  0
 FZN  CONST_07  CZ9   N10  C14  C17     0.00   0.0  0
 FZN  CONST_08  N12   C15  C14  C17     0.00   0.0  0
 FZN  CONST_09  CZ9   N9   C17  C14     0.00   0.0  0
 FZN  CONST_10  C16   N13  C17  C14     0.00   0.0  0
 FZN  CONST_11  C16   N12  C15  C14     0.00   0.0  0
 FZN  CONST_12  N13   C17  C14  N10   180.00   0.0  0
 FZN  CONST_13  N12   C15  C14  N10   180.00   0.0  0
 FZN  CONST_14  N13   C17  N9   CZ9   180.00   0.0  0
 FZN  CONST_15  C15   C14  N10  CZ9   180.00   0.0  0
 FZN  CONST_16  C15   C14  C17  N13     0.00   0.0  0
 FZN  CONST_17  C15   N12  C16  N13     0.00   0.0  0
 FZN  CONST_18  N13   C17  N9   CZ8     0.00   0.0  0
 FZN  CONST_19  C14   C17  N9   CZ8   180.00   0.0  0
 FZN  CONST_20  N10   CZ9  N9   CZ8   180.00   0.0  0
 FZN  CONST_21  N11   C15  C14  C17   180.00   0.0  0
 FZN  CONST_22  N11   C15  C14  N10     0.00   0.0  0
 FZN  CONST_23  N11   C15  N12  C16   180.00   0.0  0
 FZN  CONST_24  HZ9   CZ9  N9   CZ8     0.00   0.0  0
 FZN  CONST_25  H16   C16  N13  C17   180.00   0.0  0
 FZN  CONST_26  HN11  N11  C15  C14   180.00   0.0  0
 FZN  CONST_27  HN1A  N11  C15  C14     0.00   0.0  0
 FZN  Var_01    CZ2   CZ1  O10  P2    122.06  30.0  3
 FZN  Var_02    S1    C6   N2   C5     -4.16   0.0  2
 FZN  Var_03    C4    C13  CB   CA    175.75  30.0  3
 FZN  Var_04    C5    C4   C13  CB    177.84  30.0  3
 FZN  Var_05    C13   C4   C5   N2   -176.18  30.0  1
 FZN  Var_06    O5    P1   O4   C12   169.19  30.0  3
 FZN  Var_07    O9    P2   O7   P1    -30.89  30.0  3
 FZN  Var_08    H7    C7   C6   N2      1.29  30.0  3
 FZN  Var_09    H5    C5   N2   C6     72.26  30.0  2
 FZN  Var_10    H12   C12  O4   P1     28.70  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
 FZN  chir_01  CA   N    C    CB   positiv
 FZN  chir_02  C8   S1   O3   C9   negativ
 FZN  chir_03  C11  O3   C10  C12  negativ
 FZN  chir_04  C10  O2   C11  C9   positiv
 FZN  chir_05  C9   O1   C10  C8   positiv
 FZN  chir_08  CZ2  CZ1  CZ4  OZ3  positiv
 FZN  chir_09  CZ4  OZ5  CZ6  CZ2  negativ
 FZN  chir_10  CZ6  OZ7  CZ8  CZ4  negativ
 FZN  chir_11  CZ8  OZ3  N9   CZ6  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
 FZN  plan-1  C15   0.020
 FZN  plan-1  N11   0.020
 FZN  plan-1  HN11  0.020
 FZN  plan-1  HN1A  0.020
 FZN  plan-2  CZ8   0.020
 FZN  plan-2  N9    0.020
 FZN  plan-2  C17   0.020
 FZN  plan-2  C14   0.020
 FZN  plan-2  N10   0.020
 FZN  plan-2  CZ9   0.020
 FZN  plan-2  N13   0.020
 FZN  plan-2  C16   0.020
 FZN  plan-2  N12   0.020
 FZN  plan-2  C15   0.020
 FZN  plan-2  N11   0.020
 FZN  plan-2  HZ9   0.020
 FZN  plan-2  H16   0.020
 FZN  plan-3  CA    0.020
 FZN  plan-3  C     0.020
 FZN  plan-3  O     0.020
 FZN  plan-3  OXT   0.020
 FZN  plan-4  C5    0.020
 FZN  plan-4  N2    0.020
 FZN  plan-4  C6    0.020
 FZN  plan-4  C7    0.020
 FZN  plan-4  S1    0.020

