# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:59:55 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc(CCC(N)=O)c4)C(=O)NC5CCN(C)CC5
#
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
 5FR  5FR  4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide  ligand  75  41  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5FR
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
 5FR  C26   C   CH3   0  -0.741    3.2865   5.1082   0.9196
 5FR  C17   C   CR5   0   0.257    3.2460   3.6247   0.8622
 5FR  C12   C   CR56  0  -0.250    2.0950   2.7880   0.7311
 5FR  C13   C   CR16  0  -0.083    0.7285   2.9736   0.5851
 5FR  C11   C   CR56  0   0.571    2.5897   1.4733   0.7299
 5FR  C10   C   CR16  0  -0.499    1.7341   0.3949   0.5655
 5FR  C9    C   CR6   0   0.576    0.3796   0.7095   0.4263
 5FR  C61   C   CR6   0  -0.018    5.6334  -1.6138   1.4353
 5FR  C68   C   CR16  0  -0.301    4.6581  -0.6321   1.4848
 5FR  C62   C   CR16  0  -0.280    6.8496  -1.4068   0.8084
 5FR  C63   C   CR6   0   0.132    7.1085  -0.1773   0.2085
 5FR  C69   C   CH2   0  -0.512    8.4050   0.0536  -0.5154
 5FR  C70   C   CH2   0  -0.575    8.2762  -0.3178  -1.9907
 5FR  C71   C   C     0   0.532    9.5488  -0.0646  -2.7740
 5FR  O73   O   O     0  -0.495   10.3492   0.8035  -2.4555
 5FR  N72   N   NH2   0  -0.805    9.7125  -0.8494  -3.8490
 5FR  C66   C   CR16  0  -0.346    6.1340   0.8122   0.2312
 5FR  C67   C   CR6   0   0.376    4.9146   0.5824   0.8586
 5FR  N15   N   NR5   0  -0.540    3.9388   1.5889   0.8655
 5FR  N16   N   N     0  -0.264    4.3190   2.8934   0.9328
 5FR  N14   N   N     0  -0.480   -0.1032   1.9612   0.4430
 5FR  N8    N   NH1   0  -0.783   -0.4957  -0.3353   0.2672
 5FR  C57   C   CR6   0   0.281   -1.8569  -0.3680   0.0382
 5FR  C56   C   CR16  0  -0.304   -2.6999   0.7340  -0.0795
 5FR  C55   C   CR16  0  -0.317   -4.0591   0.5693  -0.3130
 5FR  C52   C   CR6   0   0.336   -2.4309  -1.6579  -0.0959
 5FR  O53   O   O2    0  -0.489   -1.5614  -2.6822   0.0256
 5FR  C54   C   CH3   0  -0.434   -2.0478  -4.0073  -0.0588
 5FR  C51   C   CR16  0  -0.414   -3.7799  -1.8076  -0.3368
 5FR  C50   C   CR6   0  -0.042   -4.6188  -0.6931  -0.4353
 5FR  C41   C   C     0   0.544   -6.0662  -0.9385  -0.6987
 5FR  O40   O   O     0  -0.499   -6.4551  -2.0163  -1.1361
 5FR  N42   N   NH1   0  -0.663   -6.9034   0.0798  -0.4339
 5FR  C43   C   CH1   0  -0.066   -8.3400   0.0008  -0.6051
 5FR  C44   C   CH2   0  -0.448   -8.9026   1.3663  -0.9765
 5FR  C49   C   CH2   0  -0.304  -10.4174   1.3035  -1.0988
 5FR  N47   N   NT    0  -0.419  -11.0275   0.8167   0.1239
 5FR  C48   C   CH3   0  -0.574  -12.4699   0.8501   0.0382
 5FR  C46   C   CH2   0  -0.315  -10.5500  -0.5135   0.4536
 5FR  C45   C   CH2   0  -0.451   -9.0415  -0.5247   0.6450
 5FR  H126  H   HCH3  0   0.256    2.6821   5.4815   1.7471
 5FR  H226  H   HCH3  0   0.259    4.3062   5.4644   1.0504
 5FR  H326  H   HCH3  0   0.257    2.8847   5.5430   0.0033
 5FR  H13   H   HCR6  0   0.269    0.2934   3.9674   0.5797
 5FR  H10   H   HCR6  0   0.287    2.0720  -0.6313   0.5291
 5FR  H68   H   HCR6  0   0.298    3.7381  -0.8019   2.0266
 5FR  H62   H   HCR6  0   0.275    7.5949  -2.1915   0.7888
 5FR  H169  H   HCH2  0   0.261    8.6988   1.0996  -0.4235
 5FR  H269  H   HCH2  0   0.258    9.1963  -0.5408  -0.0548
 5FR  H170  H   HCH2  0   0.265    7.9698  -1.3616  -2.0927
 5FR  H270  H   HCH2  0   0.284    7.4806   0.2767  -2.4520
 5FR  H172  H   HNH2  0   0.405    9.0432  -1.5577  -4.0953
 5FR  H272  H   HNH2  0   0.399   10.4989  -0.7195  -4.4643
 5FR  H66   H   HCR6  0   0.269    6.3213   1.7672  -0.2425
 5FR  HN8   H   HNH1  0   0.416   -0.0641  -1.2459   0.3057
 5FR  H56   H   HCR6  0   0.291   -2.2932   1.7268   0.0098
 5FR  H55   H   HCR6  0   0.245   -4.6579   1.4649  -0.4197
 5FR  H154  H   HCH3  0   0.233   -2.7939  -4.2132   0.7123
 5FR  H254  H   HCH3  0   0.233   -2.4834  -4.2166  -1.0388
 5FR  H354  H   HCH3  0   0.264   -1.1921  -4.6594   0.0944
 5FR  H51   H   HCR6  0   0.281   -4.2081  -2.7939  -0.4511
 5FR  HN42  H   HNH1  0   0.393   -6.5536   0.8803   0.0680
 5FR  H43   H   HCH1  0   0.235   -8.5338  -0.6899  -1.4295
 5FR  H144  H   HCH2  0   0.211   -8.6343   2.0983  -0.2072
 5FR  H244  H   HCH2  0   0.236   -8.4715   1.7097  -1.9193
 5FR  H149  H   HCH2  0   0.254  -10.8052   2.3027  -1.3103
 5FR  H249  H   HCH2  0   0.217  -10.6891   0.6713  -1.9640
 5FR  H148  H   HCH3  0   0.221  -12.8723   0.1999  -0.7547
 5FR  H248  H   HCH3  0   0.244  -12.9104   0.5314   0.9844
 5FR  H348  H   HCH3  0   0.250  -12.8115   1.8671  -0.1618
 5FR  H146  H   HCH2  0   0.256  -11.0414  -0.8442   1.3714
 5FR  H246  H   HCH2  0   0.225  -10.8206  -1.2443  -0.3307
 5FR  H145  H   HCH2  0   0.249   -8.7078  -1.5413   0.8637
 5FR  H245  H   HCH2  0   0.227   -8.7730   0.1008   1.5020
 5FR  CL    CL  CL    0  -0.116    5.3262  -3.1333   2.2081

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
 5FR  C26  H126  single    0.970  0.020  1.090
 5FR  C26  H226  single    0.970  0.020  1.090
 5FR  C26  H326  single    0.970  0.020  1.090
 5FR  C17  C26   single    1.485  0.020  1.485
 5FR  C17  C12   aromatic  1.429  0.020  1.429
 5FR  C12  C13   aromatic  1.387  0.020  1.387
 5FR  C13  N14   aromatic  1.318  0.020  1.318
 5FR  C13  H13   single    0.930  0.020  1.080
 5FR  C11  C12   aromatic  1.405  0.020  1.405
 5FR  C11  C10   aromatic  1.386  0.020  1.386
 5FR  C10  C9    aromatic  1.398  0.020  1.398
 5FR  C10  H10   single    0.930  0.020  1.080
 5FR  C9   N14   aromatic  1.342  0.020  1.342
 5FR  C9   N8    single    1.372  0.020  1.372
 5FR  CL   C61   single    1.732  0.020  1.732
 5FR  C61  C68   aromatic  1.385  0.020  1.385
 5FR  C68  C67   aromatic  1.390  0.020  1.390
 5FR  C68  H68   single    0.930  0.020  1.080
 5FR  C62  C63   aromatic  1.392  0.020  1.392
 5FR  C62  C61   aromatic  1.384  0.020  1.384
 5FR  C62  H62   single    0.930  0.020  1.080
 5FR  C63  C66   aromatic  1.389  0.020  1.389
 5FR  C69  C63   single    1.503  0.020  1.503
 5FR  C69  H169  single    0.970  0.020  1.090
 5FR  C69  H269  single    0.970  0.020  1.090
 5FR  C70  C69   single    1.527  0.020  1.527
 5FR  C70  C71   single    1.516  0.020  1.516
 5FR  C70  H170  single    0.970  0.020  1.090
 5FR  C70  H270  single    0.970  0.020  1.090
 5FR  C71  O73   double    1.223  0.020  1.223
 5FR  C71  N72   single    1.341  0.020  1.341
 5FR  N72  H172  single    0.860  0.020  1.020
 5FR  N72  H272  single    0.860  0.020  1.020
 5FR  C66  C67   aromatic  1.390  0.020  1.390
 5FR  C66  H66   single    0.930  0.020  1.080
 5FR  C67  N15   single    1.402  0.020  1.402
 5FR  N15  C11   aromatic  1.361  0.020  1.361
 5FR  N16  N15   aromatic  1.360  0.020  1.360
 5FR  N16  C17   aromatic  1.300  0.020  1.300
 5FR  N8   C57   single    1.381  0.020  1.381
 5FR  N8   HN8   single    0.860  0.020  1.020
 5FR  C57  C52   aromatic  1.418  0.020  1.418
 5FR  C56  C55   aromatic  1.389  0.020  1.389
 5FR  C56  C57   aromatic  1.392  0.020  1.392
 5FR  C56  H56   single    0.930  0.020  1.080
 5FR  C55  C50   aromatic  1.386  0.020  1.386
 5FR  C55  H55   single    0.930  0.020  1.080
 5FR  C52  C51   aromatic  1.378  0.020  1.378
 5FR  C52  O53   single    1.349  0.020  1.349
 5FR  O53  C54   single    1.414  0.020  1.414
 5FR  C54  H154  single    0.970  0.020  1.090
 5FR  C54  H254  single    0.970  0.020  1.090
 5FR  C54  H354  single    0.970  0.020  1.090
 5FR  C51  H51   single    0.930  0.020  1.080
 5FR  C50  C41   single    1.491  0.020  1.491
 5FR  C50  C51   aromatic  1.398  0.020  1.398
 5FR  C41  O40   double    1.226  0.020  1.226
 5FR  N42  C43   single    1.449  0.020  1.449
 5FR  N42  C41   single    1.345  0.020  1.345
 5FR  N42  HN42  single    0.860  0.020  1.020
 5FR  C43  C44   single    1.523  0.020  1.523
 5FR  C43  H43   single    0.970  0.020  1.090
 5FR  C44  C49   single    1.521  0.020  1.521
 5FR  C44  H144  single    0.970  0.020  1.090
 5FR  C44  H244  single    0.970  0.020  1.090
 5FR  C49  H149  single    0.970  0.020  1.090
 5FR  C49  H249  single    0.970  0.020  1.090
 5FR  N47  C48   single    1.445  0.020  1.445
 5FR  N47  C49   single    1.451  0.020  1.451
 5FR  C48  H148  single    0.970  0.020  1.090
 5FR  C48  H248  single    0.970  0.020  1.090
 5FR  C48  H348  single    0.970  0.020  1.090
 5FR  C46  N47   single    1.451  0.020  1.451
 5FR  C46  H146  single    0.970  0.020  1.090
 5FR  C46  H246  single    0.970  0.020  1.090
 5FR  C45  C46   single    1.521  0.020  1.521
 5FR  C45  C43   single    1.527  0.020  1.527
 5FR  C45  H145  single    0.970  0.020  1.090
 5FR  C45  H245  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
 5FR  H326  C26  H226  108.40  3.000
 5FR  H326  C26  H126  107.26  3.000
 5FR  H226  C26  H126  108.42  3.000
 5FR  H326  C26  C17   110.83  3.000
 5FR  H226  C26  C17   110.93  3.000
 5FR  H126  C26  C17   110.86  3.000
 5FR  N16   C17  C12   109.90  3.000
 5FR  N16   C17  C26   122.49  3.000
 5FR  C12   C17  C26   127.61  3.000
 5FR  C11   C12  C13   118.18  3.000
 5FR  C11   C12  C17   105.33  3.000
 5FR  C13   C12  C17   136.47  3.000
 5FR  H13   C13  N14   116.74  3.000
 5FR  H13   C13  C12   121.22  3.000
 5FR  N14   C13  C12   122.03  3.000
 5FR  N15   C11  C10   133.61  3.000
 5FR  N15   C11  C12   105.64  3.000
 5FR  C10   C11  C12   120.72  3.000
 5FR  H10   C10  C9    120.88  3.000
 5FR  H10   C10  C11   123.34  3.000
 5FR  C9    C10  C11   115.78  3.000
 5FR  N8    C9   N14   118.83  3.000
 5FR  N8    C9   C10   117.28  3.000
 5FR  N14   C9   C10   123.88  3.000
 5FR  C62   C61  C68   121.95  3.000
 5FR  C62   C61  CL    119.28  3.000
 5FR  C68   C61  CL    118.75  3.000
 5FR  H68   C68  C67   121.32  3.000
 5FR  H68   C68  C61   120.40  3.000
 5FR  C67   C68  C61   118.25  3.000
 5FR  H62   C62  C63   120.29  3.000
 5FR  H62   C62  C61   120.33  3.000
 5FR  C63   C62  C61   119.38  3.000
 5FR  C66   C63  C69   120.24  3.000
 5FR  C69   C63  C62   120.24  3.000
 5FR  C66   C63  C62   119.45  3.000
 5FR  H269  C69  H169  106.94  3.000
 5FR  H269  C69  C70   109.66  3.000
 5FR  H169  C69  C70   109.73  3.000
 5FR  C70   C69  C63   110.82  3.000
 5FR  H269  C69  C63   109.78  3.000
 5FR  H169  C69  C63   109.83  3.000
 5FR  H270  C70  H170  106.00  3.000
 5FR  H270  C70  C71   107.56  3.000
 5FR  H170  C70  C71   110.29  3.000
 5FR  H270  C70  C69   109.65  3.000
 5FR  H170  C70  C69   110.26  3.000
 5FR  C71   C70  C69   112.82  3.000
 5FR  N72   C71  O73   122.98  3.000
 5FR  N72   C71  C70   114.77  3.000
 5FR  O73   C71  C70   122.24  3.000
 5FR  H272  N72  H172  117.47  3.000
 5FR  H272  N72  C71   120.64  3.000
 5FR  H172  N72  C71   121.84  3.000
 5FR  H66   C66  C67   119.68  3.000
 5FR  H66   C66  C63   120.00  3.000
 5FR  C67   C66  C63   120.33  3.000
 5FR  N15   C67  C66   119.61  3.000
 5FR  N15   C67  C68   119.77  3.000
 5FR  C66   C67  C68   120.62  3.000
 5FR  N16   N15  C67   119.61  3.000
 5FR  N16   N15  C11   111.31  3.000
 5FR  C67   N15  C11   128.95  3.000
 5FR  N15   N16  C17   107.81  3.000
 5FR  C9    N14  C13   119.40  3.000
 5FR  HN8   N8   C57   114.01  3.000
 5FR  HN8   N8   C9    114.21  3.000
 5FR  C57   N8   C9    131.77  3.000
 5FR  C52   C57  C56   117.83  3.000
 5FR  C56   C57  N8    126.31  3.000
 5FR  C52   C57  N8    115.86  3.000
 5FR  H56   C56  C55   119.54  3.000
 5FR  H56   C56  C57   119.61  3.000
 5FR  C55   C56  C57   120.85  3.000
 5FR  H55   C55  C50   121.42  3.000
 5FR  H55   C55  C56   117.37  3.000
 5FR  C50   C55  C56   121.19  3.000
 5FR  C51   C52  O53   124.34  3.000
 5FR  O53   C52  C57   114.91  3.000
 5FR  C51   C52  C57   120.75  3.000
 5FR  C54   O53  C52   118.97  3.000
 5FR  H354  C54  H254  108.99  3.000
 5FR  H354  C54  H154  108.97  3.000
 5FR  H254  C54  H154  108.94  3.000
 5FR  H354  C54  O53   106.44  3.000
 5FR  H254  C54  O53   111.73  3.000
 5FR  H154  C54  O53   111.68  3.000
 5FR  H51   C51  C50   118.81  3.000
 5FR  C50   C51  C52   120.86  3.000
 5FR  H51   C51  C52   120.34  3.000
 5FR  C41   C50  C51   117.61  3.000
 5FR  C51   C50  C55   118.51  3.000
 5FR  C41   C50  C55   123.86  3.000
 5FR  N42   C41  O40   122.57  3.000
 5FR  N42   C41  C50   116.41  3.000
 5FR  O40   C41  C50   121.02  3.000
 5FR  HN42  N42  C43   116.52  3.000
 5FR  HN42  N42  C41   118.93  3.000
 5FR  C43   N42  C41   123.56  3.000
 5FR  H43   C43  C45   108.58  3.000
 5FR  C45   C43  C44   109.79  3.000
 5FR  H43   C43  C44   108.50  3.000
 5FR  C45   C43  N42   112.18  3.000
 5FR  H43   C43  N42   107.43  3.000
 5FR  C44   C43  N42   110.26  3.000
 5FR  H244  C44  H144  107.43  3.000
 5FR  H244  C44  C49   109.68  3.000
 5FR  H144  C44  C49   109.15  3.000
 5FR  H244  C44  C43   110.28  3.000
 5FR  H144  C44  C43   109.72  3.000
 5FR  C49   C44  C43   110.52  3.000
 5FR  H249  C49  H149  106.52  3.000
 5FR  H249  C49  N47   111.37  3.000
 5FR  H149  C49  N47   108.71  3.000
 5FR  N47   C49  C44   111.40  3.000
 5FR  H249  C49  C44   109.34  3.000
 5FR  H149  C49  C44   109.35  3.000
 5FR  C46   N47  C48   111.28  3.000
 5FR  C46   N47  C49   111.14  3.000
 5FR  C48   N47  C49   111.22  3.000
 5FR  H348  C48  H248  107.74  3.000
 5FR  H348  C48  H148  107.69  3.000
 5FR  H248  C48  H148  107.72  3.000
 5FR  H348  C48  N47   110.17  3.000
 5FR  H248  C48  N47   110.16  3.000
 5FR  H148  C48  N47   113.18  3.000
 5FR  H246  C46  H146  106.61  3.000
 5FR  H246  C46  C45   109.10  3.000
 5FR  H146  C46  C45   109.77  3.000
 5FR  C45   C46  N47   111.21  3.000
 5FR  H246  C46  N47   111.36  3.000
 5FR  H146  C46  N47   108.68  3.000
 5FR  H245  C45  H145  107.48  3.000
 5FR  H245  C45  C46   109.74  3.000
 5FR  H145  C45  C46   109.59  3.000
 5FR  H245  C45  C43   109.37  3.000
 5FR  H145  C45  C43   110.12  3.000
 5FR  C46   C45  C43   110.50  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
 5FR  CONST_01  N14   C13  C12  C17   180.00   0.0  0
 5FR  CONST_02  C10   C11  C12  C17   180.00   0.0  0
 5FR  CONST_03  N15   C11  C12  C17     0.00   0.0  0
 5FR  CONST_04  C67   N15  N16  C17   180.00   0.0  0
 5FR  CONST_05  C11   N15  N16  C17     0.00   0.0  0
 5FR  CONST_06  N15   N16  C17  C12     0.00   0.0  0
 5FR  CONST_07  C9    N14  C13  C12     0.00   0.0  0
 5FR  CONST_08  C9    C10  C11  C12     0.00   0.0  0
 5FR  CONST_09  C67   N15  C11  C12   180.00   0.0  0
 5FR  CONST_10  N16   N15  C11  C12     0.00   0.0  0
 5FR  CONST_11  N16   C17  C12  C13   180.00   0.0  0
 5FR  CONST_12  C10   C11  C12  C13     0.00   0.0  0
 5FR  CONST_13  N15   C11  C12  C13   180.00   0.0  0
 5FR  CONST_14  C10   C9   N14  C13     0.00   0.0  0
 5FR  CONST_15  N16   C17  C12  C11     0.00   0.0  0
 5FR  CONST_16  N14   C13  C12  C11     0.00   0.0  0
 5FR  CONST_17  N14   C9   C10  C11     0.00   0.0  0
 5FR  CONST_20  C67   N15  C11  C10     0.00   0.0  0
 5FR  CONST_21  N16   N15  C11  C10   180.00   0.0  0
 5FR  CONST_22  N15   C11  C10  C9    180.00   0.0  0
 5FR  CONST_23  C66   C67  C68  C61     0.00   0.0  0
 5FR  CONST_24  N15   C67  C68  C61   180.00   0.0  0
 5FR  CONST_25  C66   C63  C62  C61     0.00   0.0  0
 5FR  CONST_26  C63   C62  C61  C68     0.00   0.0  0
 5FR  CONST_27  C63   C66  C67  C68     0.00   0.0  0
 5FR  CONST_29  C67   C66  C63  C62     0.00   0.0  0
 5FR  CONST_30  C67   C68  C61  C62     0.00   0.0  0
 5FR  CONST_31  N15   C67  C66  C63   180.00   0.0  0
 5FR  CONST_33  C50   C51  C52  C57     0.00   0.0  0
 5FR  CONST_34  C50   C55  C56  C57     0.00   0.0  0
 5FR  CONST_35  C51   C50  C55  C56     0.00   0.0  0
 5FR  CONST_36  C51   C52  C57  C56     0.00   0.0  0
 5FR  CONST_37  C52   C57  C56  C55     0.00   0.0  0
 5FR  CONST_38  C52   C51  C50  C55     0.00   0.0  0
 5FR  CONST_39  C13   C12  C17  C26     0.00   0.0  0
 5FR  CONST_40  C11   C12  C17  C26   180.00   0.0  0
 5FR  CONST_41  N15   N16  C17  C26   180.00   0.0  0
 5FR  CONST_42  N8    C9   N14  C13   180.00   0.0  0
 5FR  CONST_43  N8    C9   C10  C11   180.00   0.0  0
 5FR  CONST_44  C67   C68  C61  CL    180.00   0.0  0
 5FR  CONST_45  C63   C62  C61  CL    180.00   0.0  0
 5FR  CONST_46  C69   C63  C62  C61   180.00   0.0  0
 5FR  CONST_47  C67   C66  C63  C69   180.00   0.0  0
 5FR  CONST_48  C51   C52  C57  N8    180.00   0.0  0
 5FR  CONST_49  C55   C56  C57  N8    180.00   0.0  0
 5FR  CONST_50  C41   C50  C55  C56   180.00   0.0  0
 5FR  CONST_51  O53   C52  C57  C56   180.00   0.0  0
 5FR  CONST_52  C41   C50  C51  C52   180.00   0.0  0
 5FR  CONST_53  C50   C51  C52  O53   180.00   0.0  0
 5FR  CONST_54  H13   C13  C12  C17     0.00   0.0  0
 5FR  CONST_55  H10   C10  C11  C12   180.00   0.0  0
 5FR  CONST_56  H62   C62  C61  C68   180.00   0.0  0
 5FR  CONST_57  H66   C66  C67  C68   180.00   0.0  0
 5FR  CONST_58  H68   C68  C61  C62   180.00   0.0  0
 5FR  CONST_59  H51   C51  C52  C57   180.00   0.0  0
 5FR  CONST_60  H55   C55  C56  C57   180.00   0.0  0
 5FR  CONST_61  H56   C56  C57  C52   180.00   0.0  0
 5FR  CONST_62  C43   N42  C41  C50   180.00   0.0  0
 5FR  CONST_63  C43   N42  C41  O40     0.00   0.0  0
 5FR  CONST_64  HN42  N42  C41  C50     0.00   0.0  0
 5FR  CONST_65  H172  N72  C71  C70     0.00   0.0  0
 5FR  CONST_66  H272  N72  C71  C70   180.00   0.0  0
 5FR  Var_01    N47   C49  C44  C43    56.67  30.0  1
 5FR  Var_02    N47   C46  C45  C43   -56.89  30.0  1
 5FR  Var_03    C46   N47  C49  C44   -59.58  30.0  1
 5FR  Var_04    C45   C46  N47  C49    59.67  30.0  1
 5FR  Var_05    C57   N8   C9   C10  -176.15  30.0  2
 5FR  Var_06    C52   C57  N8   C9    178.99  30.0  2
 5FR  Var_07    C70   C69  C63  C62    90.49  30.0  2
 5FR  Var_08    O40   C41  C50  C55   160.93  30.0  2
 5FR  Var_09    C51   C52  O53  C54    -1.86  30.0  2
 5FR  Var_10    H126  C26  C17  C12    57.87  30.0  2
 5FR  Var_11    H148  C48  N47  C49    62.36  30.0  3
 5FR  Var_12    C71   C70  C69  C63   178.36  30.0  1
 5FR  Var_13    H154  C54  O53  C52   -59.52  30.0  3
 5FR  Var_14    O73   C71  C70  C69   -28.28  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
 5FR  chir_01  C43  N42  C44  C45  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
 5FR  plan-1  C61   0.020
 5FR  plan-1  C68   0.020
 5FR  plan-1  C62   0.020
 5FR  plan-1  C63   0.020
 5FR  plan-1  C69   0.020
 5FR  plan-1  C66   0.020
 5FR  plan-1  C67   0.020
 5FR  plan-1  N15   0.020
 5FR  plan-1  H68   0.020
 5FR  plan-1  H62   0.020
 5FR  plan-1  H66   0.020
 5FR  plan-1  CL    0.020
 5FR  plan-2  N8    0.020
 5FR  plan-2  C57   0.020
 5FR  plan-2  C56   0.020
 5FR  plan-2  C55   0.020
 5FR  plan-2  C52   0.020
 5FR  plan-2  O53   0.020
 5FR  plan-2  C51   0.020
 5FR  plan-2  C50   0.020
 5FR  plan-2  C41   0.020
 5FR  plan-2  H56   0.020
 5FR  plan-2  H55   0.020
 5FR  plan-2  H51   0.020
 5FR  plan-3  C26   0.020
 5FR  plan-3  C17   0.020
 5FR  plan-3  C12   0.020
 5FR  plan-3  C13   0.020
 5FR  plan-3  C11   0.020
 5FR  plan-3  C10   0.020
 5FR  plan-3  C9    0.020
 5FR  plan-3  C67   0.020
 5FR  plan-3  N15   0.020
 5FR  plan-3  N16   0.020
 5FR  plan-3  N14   0.020
 5FR  plan-3  N8    0.020
 5FR  plan-3  H13   0.020
 5FR  plan-3  H10   0.020
 5FR  plan-4  C50   0.020
 5FR  plan-4  C41   0.020
 5FR  plan-4  O40   0.020
 5FR  plan-4  N42   0.020
 5FR  plan-4  C43   0.020
 5FR  plan-4  HN42  0.020
 5FR  plan-5  C70   0.020
 5FR  plan-5  C71   0.020
 5FR  plan-5  O73   0.020
 5FR  plan-5  N72   0.020
 5FR  plan-5  H172  0.020
 5FR  plan-5  H272  0.020

