# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 11:04:19 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-ethylpropyl)methanediamine]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@@H](N)NC(CC)CC
#
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
 5AF  5AF  (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-ethylpropyl)methanediamine]  ligand  73  33  .  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_5AF
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
 5AF  C1   C  CH3   0  -0.691    9.5940   2.0106  -0.9632
 5AF  C5   C  CH2   0  -0.386    9.5911   0.9372   0.1157
 5AF  C8   C  CH1   0  -0.049    8.3380   0.0585   0.1455
 5AF  C9   C  CH2   0  -0.452    8.5397  -1.1114   1.1099
 5AF  C10  C  CH3   0  -0.672    7.4696  -2.1927   1.0269
 5AF  N17  N  NH1   0  -0.626    7.1522   0.8193   0.5321
 5AF  C19  C  CH1   0   0.030    6.3406   1.4264  -0.5073
 5AF  N20  N  NH2   0  -0.781    6.3048   2.8661  -0.3308
 5AF  C23  C  CR6   0   0.076    4.9774   0.7455  -0.5624
 5AF  C28  C  CR16  0  -0.306    3.8112   1.3617  -0.1286
 5AF  C30  C  CR16  0  -0.284    2.5912   0.7006  -0.1597
 5AF  C24  C  CR16  0  -0.262    4.8851  -0.5638  -1.0406
 5AF  C26  C  CR16  0  -0.313    3.6762  -1.2294  -1.0810
 5AF  C32  C  CR6   0  -0.018    2.5030  -0.6068  -0.6374
 5AF  C33  C  CR5   0   0.409    1.2369  -1.3139  -0.6896
 5AF  O38  O  O     0  -0.454    0.1215  -0.6225  -0.3715
 5AF  C34  C  CR15  0  -0.372    0.8919  -2.5951  -1.0057
 5AF  C36  C  CR15  0  -0.373   -0.5179  -2.6789  -0.8700
 5AF  C39  C  CR5   0   0.410   -0.9447  -1.4436  -0.4796
 5AF  C40  C  CR6   0  -0.013   -2.2534  -0.8917  -0.1823
 5AF  C45  C  CR16  0  -0.312   -3.3920  -1.6982  -0.2670
 5AF  C47  C  CR16  0  -0.267   -4.6470  -1.1876   0.0097
 5AF  C41  C  CR16  0  -0.289   -2.4207   0.4420   0.1935
 5AF  C43  C  CR16  0  -0.285   -3.6819   0.9448   0.4758
 5AF  C49  C  CR6   0   0.041   -4.8179   0.1450   0.3887
 5AF  C50  C  CH1   0   0.007   -6.1963   0.6773   0.7463
 5AF  N51  N  NH2   0  -0.791   -6.1911   2.1306   0.7226
 5AF  N54  N  NH1   0  -0.609   -7.2001  -0.0027  -0.0461
 5AF  C56  C  CH1   0  -0.049   -8.5900   0.1401   0.3791
 5AF  C65  C  CH2   0  -0.445   -9.4792   0.6384  -0.7614
 5AF  C68  C  CH3   0  -0.670   -9.1307   2.0277  -1.2790
 5AF  C58  C  CH2   0  -0.382   -9.1250  -1.1842   0.9276
 5AF  C61  C  CH3   0  -0.676   -8.3366  -1.7311   2.1079
 5AF  H2   H  HCH3  0   0.209    9.5018   1.5659  -1.9570
 5AF  H4   H  HCH3  0   0.224   10.5268   2.5764  -0.9459
 5AF  H3   H  HCH3  0   0.235    8.7721   2.7140  -0.8335
 5AF  H6   H  HCH2  0   0.205   10.4599   0.2873  -0.0288
 5AF  H7   H  HCH2  0   0.204    9.7107   1.3969   1.1018
 5AF  H16  H  HCH1  0   0.193    8.2075  -0.3698  -0.8627
 5AF  H15  H  HCH2  0   0.219    8.6056  -0.7222   2.1317
 5AF  H14  H  HCH2  0   0.229    9.5120  -1.5598   0.8952
 5AF  H11  H  HCH3  0   0.217    6.4765  -1.8287   1.2954
 5AF  H13  H  HCH3  0   0.235    7.7003  -3.0177   1.7015
 5AF  H12  H  HCH3  0   0.221    7.4034  -2.6010   0.0166
 5AF  H18  H  HNH1  0   0.355    6.5702   0.2796   1.1555
 5AF  H19  H  HCH1  0   0.234    6.8182   1.2451  -1.4771
 5AF  H21  H  HNH2  0   0.343    5.6940   3.2923  -1.0182
 5AF  H22  H  HNH2  0   0.342    5.9257   3.0953   0.5805
 5AF  H29  H  HCR6  0   0.242    3.8374   2.3802   0.2382
 5AF  H31  H  HCR6  0   0.254    1.7083   1.2180   0.1917
 5AF  H25  H  HCR6  0   0.249    5.7762  -1.0696  -1.3953
 5AF  H27  H  HCR6  0   0.248    3.6426  -2.2392  -1.4704
 5AF  H35  H  HCR5  0   0.264    1.5581  -3.3915  -1.2951
 5AF  H37  H  HCR5  0   0.265   -1.1311  -3.5486  -1.0433
 5AF  H46  H  HCR6  0   0.245   -3.2992  -2.7383  -0.5537
 5AF  H48  H  HCR6  0   0.255   -5.5134  -1.8298  -0.0703
 5AF  H42  H  HCR6  0   0.252   -1.5681   1.1036   0.2707
 5AF  H44  H  HCR6  0   0.252   -3.7818   1.9801   0.7704
 5AF  H50  H  HCH1  0   0.251   -6.3857   0.3972   1.7884
 5AF  H52  H  HNH2  0   0.339   -6.1024   2.4651  -0.2302
 5AF  H53  H  HNH2  0   0.355   -7.0711   2.4877   1.0738
 5AF  H55  H  HNH1  0   0.342   -7.0853   0.2320  -1.0244
 5AF  H57  H  HCH1  0   0.196   -8.6550   0.8829   1.1895
 5AF  H67  H  HCH2  0   0.226  -10.5148   0.6358  -0.4118
 5AF  H66  H  HCH2  0   0.217   -9.4383  -0.0842  -1.5843
 5AF  H70  H  HCH3  0   0.234   -9.8365   2.3437  -2.0476
 5AF  H69  H  HCH3  0   0.213   -8.1354   2.0636  -1.7252
 5AF  H71  H  HCH3  0   0.218   -9.1600   2.7687  -0.4783
 5AF  H59  H  HCH2  0   0.205  -10.1696  -1.0442   1.2229
 5AF  H60  H  HCH2  0   0.204   -9.1280  -1.9207   0.1174
 5AF  H64  H  HCH3  0   0.228   -8.7746  -2.6606   2.4736
 5AF  H62  H  HCH3  0   0.226   -7.3036  -1.9410   1.8288
 5AF  H63  H  HCH3  0   0.212   -8.3221  -1.0243   2.9405

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
 5AF  C1   C5   single    1.522  0.020  1.522
 5AF  C1   H2   single    0.970  0.020  1.090
 5AF  C1   H4   single    0.970  0.020  1.090
 5AF  C1   H3   single    0.970  0.020  1.090
 5AF  C5   C8   single    1.531  0.020  1.531
 5AF  C5   H6   single    0.970  0.020  1.090
 5AF  C5   H7   single    0.970  0.020  1.090
 5AF  C8   C9   single    1.530  0.020  1.530
 5AF  C8   N17  single    1.461  0.020  1.461
 5AF  C8   H16  single    0.970  0.020  1.090
 5AF  C9   C10  single    1.524  0.020  1.524
 5AF  C9   H15  single    0.970  0.020  1.090
 5AF  C9   H14  single    0.970  0.020  1.090
 5AF  C10  H11  single    0.970  0.020  1.090
 5AF  C10  H13  single    0.970  0.020  1.090
 5AF  C10  H12  single    0.970  0.020  1.090
 5AF  N17  C19  single    1.452  0.020  1.452
 5AF  N17  H18  single    0.890  0.020  1.040
 5AF  C19  N20  single    1.451  0.020  1.451
 5AF  C19  C23  single    1.525  0.020  1.525
 5AF  C19  H19  single    0.970  0.020  1.090
 5AF  N20  H21  single    0.890  0.020  1.040
 5AF  N20  H22  single    0.890  0.020  1.040
 5AF  C23  C28  aromatic  1.388  0.020  1.388
 5AF  C23  C24  aromatic  1.397  0.020  1.397
 5AF  C28  C30  aromatic  1.388  0.020  1.388
 5AF  C28  H29  single    0.930  0.020  1.080
 5AF  C30  C32  aromatic  1.395  0.020  1.395
 5AF  C30  H31  single    0.930  0.020  1.080
 5AF  C24  C26  aromatic  1.381  0.020  1.381
 5AF  C24  H25  single    0.930  0.020  1.080
 5AF  C26  C32  aromatic  1.400  0.020  1.400
 5AF  C26  H27  single    0.930  0.020  1.080
 5AF  C32  C33  single    1.451  0.020  1.451
 5AF  C33  O38  aromatic  1.350  0.020  1.350
 5AF  C33  C34  aromatic  1.364  0.020  1.364
 5AF  O38  C39  aromatic  1.350  0.020  1.350
 5AF  C34  C36  aromatic  1.419  0.020  1.419
 5AF  C34  H35  single    0.930  0.020  1.080
 5AF  C36  C39  aromatic  1.364  0.020  1.364
 5AF  C36  H37  single    0.930  0.020  1.080
 5AF  C39  C40  single    1.451  0.020  1.451
 5AF  C40  C45  aromatic  1.398  0.020  1.398
 5AF  C40  C41  aromatic  1.396  0.020  1.396
 5AF  C45  C47  aromatic  1.383  0.020  1.383
 5AF  C45  H46  single    0.930  0.020  1.080
 5AF  C47  C49  aromatic  1.396  0.020  1.396
 5AF  C47  H48  single    0.930  0.020  1.080
 5AF  C41  C43  aromatic  1.387  0.020  1.387
 5AF  C41  H42  single    0.930  0.020  1.080
 5AF  C43  C49  aromatic  1.392  0.020  1.392
 5AF  C43  H44  single    0.930  0.020  1.080
 5AF  C49  C50  single    1.520  0.020  1.520
 5AF  C50  N51  single    1.454  0.020  1.454
 5AF  C50  N54  single    1.448  0.020  1.448
 5AF  C50  H50  single    0.970  0.020  1.090
 5AF  N51  H52  single    0.890  0.020  1.040
 5AF  N51  H53  single    0.890  0.020  1.040
 5AF  N54  C56  single    1.460  0.020  1.460
 5AF  N54  H55  single    0.890  0.020  1.040
 5AF  C56  C65  single    1.530  0.020  1.530
 5AF  C56  C58  single    1.530  0.020  1.530
 5AF  C56  H57  single    0.970  0.020  1.090
 5AF  C65  C68  single    1.523  0.020  1.523
 5AF  C65  H67  single    0.970  0.020  1.090
 5AF  C65  H66  single    0.970  0.020  1.090
 5AF  C68  H70  single    0.970  0.020  1.090
 5AF  C68  H69  single    0.970  0.020  1.090
 5AF  C68  H71  single    0.970  0.020  1.090
 5AF  C58  C61  single    1.521  0.020  1.521
 5AF  C58  H59  single    0.970  0.020  1.090
 5AF  C58  H60  single    0.970  0.020  1.090
 5AF  C61  H64  single    0.970  0.020  1.090
 5AF  C61  H62  single    0.970  0.020  1.090
 5AF  C61  H63  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
 5AF  H3   C1   H4   107.95  3.000
 5AF  H3   C1   H2   107.90  3.000
 5AF  H4   C1   H2   107.31  3.000
 5AF  H3   C1   C5   111.69  3.000
 5AF  H4   C1   C5   110.87  3.000
 5AF  H2   C1   C5   110.95  3.000
 5AF  H7   C5   H6   106.35  3.000
 5AF  H7   C5   C8   108.24  3.000
 5AF  H6   C5   C8   108.16  3.000
 5AF  H7   C5   C1   110.01  3.000
 5AF  H6   C5   C1   108.89  3.000
 5AF  C8   C5   C1   114.85  3.000
 5AF  H16  C8   N17  110.36  3.000
 5AF  H16  C8   C9   107.15  3.000
 5AF  N17  C8   C9   109.78  3.000
 5AF  H16  C8   C5   107.57  3.000
 5AF  N17  C8   C5   111.76  3.000
 5AF  C9   C8   C5   110.08  3.000
 5AF  H14  C9   H15  106.01  3.000
 5AF  H14  C9   C10  108.85  3.000
 5AF  H15  C9   C10  110.20  3.000
 5AF  H14  C9   C8   107.91  3.000
 5AF  H15  C9   C8   108.93  3.000
 5AF  C10  C9   C8   114.58  3.000
 5AF  H12  C10  H13  107.61  3.000
 5AF  H12  C10  H11  107.29  3.000
 5AF  H13  C10  H11  107.02  3.000
 5AF  H12  C10  C9   111.00  3.000
 5AF  H13  C10  C9   110.77  3.000
 5AF  H11  C10  C9   112.89  3.000
 5AF  H18  N17  C19  110.09  3.000
 5AF  H18  N17  C8   110.68  3.000
 5AF  C19  N17  C8   118.82  3.000
 5AF  H19  C19  C23  106.48  3.000
 5AF  H19  C19  N20  106.41  3.000
 5AF  C23  C19  N20  115.18  3.000
 5AF  H19  C19  N17  108.70  3.000
 5AF  C23  C19  N17  109.81  3.000
 5AF  N20  C19  N17  109.98  3.000
 5AF  H22  N20  H21  106.82  3.000
 5AF  H22  N20  C19  110.06  3.000
 5AF  H21  N20  C19  110.46  3.000
 5AF  C24  C23  C28  117.87  3.000
 5AF  C24  C23  C19  119.34  3.000
 5AF  C28  C23  C19  122.78  3.000
 5AF  H29  C28  C30  118.48  3.000
 5AF  H29  C28  C23  120.20  3.000
 5AF  C30  C28  C23  121.32  3.000
 5AF  H31  C30  C32  120.52  3.000
 5AF  H31  C30  C28  118.83  3.000
 5AF  C32  C30  C28  120.65  3.000
 5AF  H25  C24  C26  119.02  3.000
 5AF  H25  C24  C23  119.66  3.000
 5AF  C26  C24  C23  121.31  3.000
 5AF  H27  C26  C32  120.17  3.000
 5AF  H27  C26  C24  119.16  3.000
 5AF  C32  C26  C24  120.66  3.000
 5AF  C33  C32  C26  120.20  3.000
 5AF  C33  C32  C30  121.62  3.000
 5AF  C26  C32  C30  118.18  3.000
 5AF  C34  C33  O38  109.06  3.000
 5AF  C34  C33  C32  133.38  3.000
 5AF  O38  C33  C32  117.57  3.000
 5AF  C39  O38  C33  108.79  3.000
 5AF  H35  C34  C36  126.60  3.000
 5AF  H35  C34  C33  126.86  3.000
 5AF  C36  C34  C33  106.54  3.000
 5AF  H37  C36  C39  126.77  3.000
 5AF  H37  C36  C34  126.68  3.000
 5AF  C39  C36  C34  106.55  3.000
 5AF  C40  C39  C36  133.26  3.000
 5AF  C40  C39  O38  117.68  3.000
 5AF  C36  C39  O38  109.06  3.000
 5AF  C41  C40  C45  118.03  3.000
 5AF  C41  C40  C39  121.79  3.000
 5AF  C45  C40  C39  120.18  3.000
 5AF  H46  C45  C47  119.04  3.000
 5AF  H46  C45  C40  120.03  3.000
 5AF  C47  C45  C40  120.93  3.000
 5AF  H48  C47  C49  119.27  3.000
 5AF  H48  C47  C45  119.54  3.000
 5AF  C49  C47  C45  121.19  3.000
 5AF  H42  C41  C43  118.72  3.000
 5AF  H42  C41  C40  120.60  3.000
 5AF  C43  C41  C40  120.68  3.000
 5AF  H44  C43  C49  119.46  3.000
 5AF  H44  C43  C41  119.13  3.000
 5AF  C49  C43  C41  121.41  3.000
 5AF  C50  C49  C43  121.61  3.000
 5AF  C50  C49  C47  120.60  3.000
 5AF  C43  C49  C47  117.75  3.000
 5AF  H50  C50  N54  106.30  3.000
 5AF  H50  C50  N51  105.77  3.000
 5AF  N54  C50  N51  117.58  3.000
 5AF  H50  C50  C49  106.92  3.000
 5AF  N54  C50  C49  109.59  3.000
 5AF  N51  C50  C49  110.05  3.000
 5AF  H53  N51  H52  106.61  3.000
 5AF  H53  N51  C50  110.11  3.000
 5AF  H52  N51  C50  110.22  3.000
 5AF  H55  N54  C56  111.50  3.000
 5AF  H55  N54  C50  109.95  3.000
 5AF  C56  N54  C50  117.02  3.000
 5AF  H57  C56  C58  107.42  3.000
 5AF  H57  C56  C65  107.14  3.000
 5AF  C58  C56  C65  110.24  3.000
 5AF  H57  C56  N54  109.66  3.000
 5AF  C58  C56  N54  110.64  3.000
 5AF  C65  C56  N54  111.59  3.000
 5AF  H66  C65  H67  105.91  3.000
 5AF  H66  C65  C68  109.74  3.000
 5AF  H67  C65  C68  109.12  3.000
 5AF  H66  C65  C56  108.87  3.000
 5AF  H67  C65  C56  108.15  3.000
 5AF  C68  C65  C56  114.68  3.000
 5AF  H71  C68  H69  107.59  3.000
 5AF  H71  C68  H70  107.64  3.000
 5AF  H69  C68  H70  107.02  3.000
 5AF  H71  C68  C65  111.34  3.000
 5AF  H69  C68  C65  112.18  3.000
 5AF  H70  C68  C65  110.85  3.000
 5AF  H60  C58  H59  106.45  3.000
 5AF  H60  C58  C61  109.49  3.000
 5AF  H59  C58  C61  109.35  3.000
 5AF  H60  C58  C56  108.54  3.000
 5AF  H59  C58  C56  108.65  3.000
 5AF  C61  C58  C56  114.09  3.000
 5AF  H63  C61  H62  107.88  3.000
 5AF  H63  C61  H64  107.53  3.000
 5AF  H62  C61  H64  107.59  3.000
 5AF  H63  C61  C58  111.45  3.000
 5AF  H62  C61  C58  111.20  3.000
 5AF  H64  C61  C58  111.01  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
 5AF  CONST_01  C32  C30  C28  C23     0.00   0.0  0
 5AF  CONST_02  C32  C26  C24  C23     0.00   0.0  0
 5AF  CONST_03  C26  C24  C23  C28     0.00   0.0  0
 5AF  CONST_04  C26  C32  C30  C28     0.00   0.0  0
 5AF  CONST_05  C33  C32  C30  C28   180.00   0.0  0
 5AF  CONST_06  C24  C23  C28  C30     0.00   0.0  0
 5AF  CONST_07  C24  C26  C32  C30     0.00   0.0  0
 5AF  CONST_08  O38  C33  C32  C30     0.00   0.0  0
 5AF  CONST_09  C34  C33  C32  C30   180.00   0.0  0
 5AF  CONST_10  C33  C32  C26  C24   180.00   0.0  0
 5AF  CONST_11  O38  C33  C32  C26   180.00   0.0  0
 5AF  CONST_12  C34  C33  C32  C26     0.00   0.0  0
 5AF  CONST_13  C39  O38  C33  C32   180.00   0.0  0
 5AF  CONST_14  C36  C34  C33  C32   180.00   0.0  0
 5AF  CONST_15  C36  C39  O38  C33     0.00   0.0  0
 5AF  CONST_16  C40  C39  O38  C33   180.00   0.0  0
 5AF  CONST_17  C39  C36  C34  C33     0.00   0.0  0
 5AF  CONST_18  C36  C34  C33  O38     0.00   0.0  0
 5AF  CONST_19  C34  C36  C39  O38     0.00   0.0  0
 5AF  CONST_20  C45  C40  C39  O38   180.00   0.0  0
 5AF  CONST_21  C41  C40  C39  O38     0.00   0.0  0
 5AF  CONST_22  C39  O38  C33  C34     0.00   0.0  0
 5AF  CONST_23  C40  C39  C36  C34   180.00   0.0  0
 5AF  CONST_24  C45  C40  C39  C36     0.00   0.0  0
 5AF  CONST_25  C41  C40  C39  C36   180.00   0.0  0
 5AF  CONST_26  C47  C45  C40  C39   180.00   0.0  0
 5AF  CONST_27  C43  C41  C40  C39   180.00   0.0  0
 5AF  CONST_28  C49  C47  C45  C40     0.00   0.0  0
 5AF  CONST_29  C49  C43  C41  C40     0.00   0.0  0
 5AF  CONST_30  C43  C41  C40  C45     0.00   0.0  0
 5AF  CONST_31  C43  C49  C47  C45     0.00   0.0  0
 5AF  CONST_32  C41  C40  C45  C47     0.00   0.0  0
 5AF  CONST_33  C41  C43  C49  C47     0.00   0.0  0
 5AF  CONST_34  C30  C28  C23  C19   180.00   0.0  0
 5AF  CONST_35  C26  C24  C23  C19   180.00   0.0  0
 5AF  CONST_36  C50  C49  C47  C45   180.00   0.0  0
 5AF  CONST_37  C50  C49  C43  C41   180.00   0.0  0
 5AF  CONST_38  H31  C30  C28  C23   180.00   0.0  0
 5AF  CONST_39  H27  C26  C24  C23   180.00   0.0  0
 5AF  CONST_40  H25  C24  C23  C28   180.00   0.0  0
 5AF  CONST_41  H29  C28  C23  C24   180.00   0.0  0
 5AF  CONST_42  H35  C34  C33  C32     0.00   0.0  0
 5AF  CONST_43  H37  C36  C34  C33   180.00   0.0  0
 5AF  CONST_44  H46  C45  C40  C39     0.00   0.0  0
 5AF  CONST_45  H42  C41  C40  C39     0.00   0.0  0
 5AF  CONST_46  H48  C47  C45  C40   180.00   0.0  0
 5AF  CONST_47  H44  C43  C41  C40   180.00   0.0  0
 5AF  Var_01    C9   C8   C5   C1    171.07  30.0  3
 5AF  Var_02    C10  C9   C8   C5   -169.02  30.0  3
 5AF  Var_03    C19  N17  C8   C5     91.75  30.0  3
 5AF  Var_04    C65  C56  N54  C50   126.33  30.0  3
 5AF  Var_05    C68  C65  C56  N54   -63.18  30.0  3
 5AF  Var_06    C61  C58  C56  N54    58.50  30.0  3
 5AF  Var_07    H2   C1   C5   C8    -59.10  30.0  3
 5AF  Var_08    H11  C10  C9   C8    -62.89  30.0  3
 5AF  Var_09    H70  C68  C65  C56  -176.69  30.0  3
 5AF  Var_10    H64  C61  C58  C56   178.59  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
 5AF  chir_01  C19  N17  N20  C23  positiv
 5AF  chir_02  C50  C49  N51  N54  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
 5AF  plan-1  C32  0.020
 5AF  plan-1  C33  0.020
 5AF  plan-1  O38  0.020
 5AF  plan-1  C34  0.020
 5AF  plan-1  C36  0.020
 5AF  plan-1  C39  0.020
 5AF  plan-1  C40  0.020
 5AF  plan-1  H35  0.020
 5AF  plan-1  H37  0.020
 5AF  plan-2  C19  0.020
 5AF  plan-2  C23  0.020
 5AF  plan-2  C28  0.020
 5AF  plan-2  C30  0.020
 5AF  plan-2  C24  0.020
 5AF  plan-2  C26  0.020
 5AF  plan-2  C32  0.020
 5AF  plan-2  C33  0.020
 5AF  plan-2  H29  0.020
 5AF  plan-2  H31  0.020
 5AF  plan-2  H25  0.020
 5AF  plan-2  H27  0.020
 5AF  plan-3  C39  0.020
 5AF  plan-3  C40  0.020
 5AF  plan-3  C45  0.020
 5AF  plan-3  C47  0.020
 5AF  plan-3  C41  0.020
 5AF  plan-3  C43  0.020
 5AF  plan-3  C49  0.020
 5AF  plan-3  C50  0.020
 5AF  plan-3  H46  0.020
 5AF  plan-3  H48  0.020
 5AF  plan-3  H42  0.020
 5AF  plan-3  H44  0.020

