# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:27:27 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis{N-[(1R)-1-methylbutyl]methanediamine}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H](C)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@@H](N)N[C@H](C)CCC
#
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
 3AF  3AF  (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis{N-[(1R)-1-methylbutyl]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_3AF
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
 3AF  C1   C  CH3   0  -0.663    7.5775  -4.4598  -0.8333
 3AF  C2   C  CH2   0  -0.414    7.4848  -3.1470  -0.0678
 3AF  C3   C  CH2   0  -0.404    8.2899  -2.0316  -0.7212
 3AF  C4   C  CH1   0  -0.079    8.1975  -0.6873  -0.0013
 3AF  C5   C  CH3   0  -0.668    9.1585   0.3254  -0.6243
 3AF  N6   N  NH1   0  -0.594    6.8100  -0.2404   0.0009
 3AF  C7   C  CH1   0   0.005    6.4698   0.8147   0.9280
 3AF  N8   N  NH2   0  -0.768    6.6348   0.3108   2.2818
 3AF  C9   C  CR6   0   0.089    5.0572   1.2871   0.6433
 3AF  C12  C  CR16  0  -0.296    4.7383   2.6413   0.6719
 3AF  C13  C  CR16  0  -0.311    3.4363   3.0750   0.4863
 3AF  C10  C  CR16  0  -0.283    4.0294   0.3746   0.4139
 3AF  C11  C  CR16  0  -0.288    2.7251   0.7982   0.2265
 3AF  C14  C  CR6   0  -0.016    2.4052   2.1594   0.2651
 3AF  C15  C  CR5   0   0.409    1.0422   2.6248   0.0861
 3AF  O18  O  O     0  -0.453    0.0999   1.7038  -0.2083
 3AF  C16  C  CR15  0  -0.373    0.4550   3.8532   0.1669
 3AF  C17  C  CR15  0  -0.374   -0.9260   3.6583  -0.0936
 3AF  C19  C  CR5   0   0.407   -1.0949   2.3235  -0.3167
 3AF  C20  C  CR6   0  -0.013   -2.2513   1.5028  -0.6258
 3AF  C23  C  CR16  0  -0.287   -2.1213   0.1608  -0.9847
 3AF  C24  C  CR16  0  -0.288   -3.2400  -0.6097  -1.2655
 3AF  C21  C  CR16  0  -0.315   -3.5389   2.0450  -0.5642
 3AF  C22  C  CR16  0  -0.260   -4.6494   1.2679  -0.8375
 3AF  C25  C  CR6   0   0.047   -4.5227  -0.0772  -1.1888
 3AF  C26  C  CH1   0   0.013   -5.7557  -0.9088  -1.4966
 3AF  N27  N  NH2   0  -0.795   -5.4110  -2.3153  -1.5860
 3AF  N28  N  NH1   0  -0.609   -6.8088  -0.5355  -0.5643
 3AF  C29  C  CH1   0  -0.065   -8.1054  -1.1690  -0.7703
 3AF  C30  C  CH3   0  -0.658   -8.7784  -0.6027  -2.0149
 3AF  C31  C  CH2   0  -0.412   -8.9937  -0.9542   0.4533
 3AF  C32  C  CH2   0  -0.440   -8.4877  -1.5939   1.7436
 3AF  C33  C  CH3   0  -0.660   -9.5182  -1.5203   2.8627
 3AF  H34  H  HCH3  0   0.214    7.2075  -4.3464  -1.8545
 3AF  H35  H  HCH3  0   0.213    8.6093  -4.8115  -0.8968
 3AF  H36  H  HCH3  0   0.224    6.9907  -5.2460  -0.3565
 3AF  H37  H  HCH2  0   0.219    6.4421  -2.8340   0.0137
 3AF  H38  H  HCH2  0   0.204    7.8395  -3.2947   0.9573
 3AF  H40  H  HCH2  0   0.201    7.9624  -1.9022  -1.7610
 3AF  H39  H  HCH2  0   0.211    9.3429  -2.3279  -0.7750
 3AF  H41  H  HCH1  0   0.222    8.4791  -0.8392   1.0439
 3AF  H43  H  HCH3  0   0.228    9.0939   1.3000  -0.1375
 3AF  H42  H  HCH3  0   0.211    8.9361   0.4676  -1.6853
 3AF  H44  H  HCH3  0   0.222   10.1938  -0.0103  -0.5440
 3AF  H45  H  HNH1  0   0.339    6.5446   0.0377  -0.9370
 3AF  H7   H  HCH1  0   0.208    7.1332   1.6923   0.8524
 3AF  H47  H  HNH2  0   0.340    5.9581  -0.4240   2.4544
 3AF  H46  H  HNH2  0   0.347    6.4361   1.0502   2.9444
 3AF  H50  H  HCR6  0   0.253    5.5204   3.3737   0.8363
 3AF  H51  H  HCR6  0   0.248    3.2265   4.1371   0.5093
 3AF  H48  H  HCR6  0   0.258    4.2517  -0.6847   0.3772
 3AF  H49  H  HCR6  0   0.253    1.9546   0.0580   0.0557
 3AF  H52  H  HCR5  0   0.266    0.9421   4.7882   0.3920
 3AF  H53  H  HCR5  0   0.266   -1.6904   4.4176  -0.1169
 3AF  H56  H  HCR6  0   0.252   -1.1439  -0.2984  -1.0556
 3AF  H57  H  HCR6  0   0.252   -3.1075  -1.6450  -1.5479
 3AF  H54  H  HCR6  0   0.247   -3.6810   3.0823  -0.2871
 3AF  H55  H  HCR6  0   0.249   -5.6347   1.7079  -0.7635
 3AF  H26  H  HCH1  0   0.248   -6.0969  -0.6230  -2.4970
 3AF  H59  H  HNH2  0   0.359   -6.1984  -2.8451  -1.9361
 3AF  H58  H  HNH2  0   0.340   -5.1984  -2.6875  -0.6668
 3AF  H60  H  HNH1  0   0.344   -6.4777  -0.7179   0.3760
 3AF  H61  H  HCH1  0   0.184   -8.0071  -2.2591  -0.9058
 3AF  H63  H  HCH3  0   0.225   -9.7422  -1.0854  -2.1816
 3AF  H62  H  HCH3  0   0.229   -8.1832  -0.7570  -2.9164
 3AF  H64  H  HCH3  0   0.218   -8.9468   0.4703  -1.9059
 3AF  H66  H  HCH2  0   0.217   -9.9798  -1.3700   0.2230
 3AF  H65  H  HCH2  0   0.212   -9.1414   0.1205   0.6077
 3AF  H68  H  HCH2  0   0.216   -7.5682  -1.1074   2.0814
 3AF  H67  H  HCH2  0   0.216   -8.2287  -2.6403   1.5549
 3AF  H71  H  HCH3  0   0.228   -9.1520  -1.9909   3.7756
 3AF  H69  H  HCH3  0   0.218   -9.7694  -0.4858   3.1028
 3AF  H70  H  HCH3  0   0.218  -10.4427  -2.0257   2.5772

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
 3AF  C1   C2   single    1.523  0.020  1.523
 3AF  C1   H34  single    0.970  0.020  1.090
 3AF  C1   H35  single    0.970  0.020  1.090
 3AF  C1   H36  single    0.970  0.020  1.090
 3AF  C2   C3   single    1.523  0.020  1.523
 3AF  C2   H37  single    0.970  0.020  1.090
 3AF  C2   H38  single    0.970  0.020  1.090
 3AF  C3   C4   single    1.528  0.020  1.528
 3AF  C3   H40  single    0.970  0.020  1.090
 3AF  C3   H39  single    0.970  0.020  1.090
 3AF  C4   C5   single    1.529  0.020  1.529
 3AF  C4   N6   single    1.458  0.020  1.458
 3AF  C4   H41  single    0.970  0.020  1.090
 3AF  C5   H43  single    0.970  0.020  1.090
 3AF  C5   H42  single    0.970  0.020  1.090
 3AF  C5   H44  single    0.970  0.020  1.090
 3AF  N6   C7   single    1.445  0.020  1.445
 3AF  N6   H45  single    0.890  0.020  1.040
 3AF  C7   N8   single    1.454  0.020  1.454
 3AF  C7   C9   single    1.516  0.020  1.516
 3AF  C7   H7   single    0.970  0.020  1.090
 3AF  N8   H47  single    0.890  0.020  1.040
 3AF  N8   H46  single    0.890  0.020  1.040
 3AF  C9   C12  aromatic  1.392  0.020  1.392
 3AF  C9   C10  aromatic  1.393  0.020  1.393
 3AF  C12  C13  aromatic  1.385  0.020  1.385
 3AF  C12  H50  single    0.930  0.020  1.080
 3AF  C13  C14  aromatic  1.397  0.020  1.397
 3AF  C13  H51  single    0.930  0.020  1.080
 3AF  C10  C11  aromatic  1.384  0.020  1.384
 3AF  C10  H48  single    0.930  0.020  1.080
 3AF  C11  C14  aromatic  1.399  0.020  1.399
 3AF  C11  H49  single    0.930  0.020  1.080
 3AF  C14  C15  single    1.451  0.020  1.451
 3AF  C15  O18  aromatic  1.350  0.020  1.350
 3AF  C15  C16  aromatic  1.364  0.020  1.364
 3AF  O18  C19  aromatic  1.350  0.020  1.350
 3AF  C16  C17  aromatic  1.419  0.020  1.419
 3AF  C16  H52  single    0.930  0.020  1.080
 3AF  C17  C19  aromatic  1.364  0.020  1.364
 3AF  C17  H53  single    0.930  0.020  1.080
 3AF  C19  C20  single    1.451  0.020  1.451
 3AF  C20  C23  aromatic  1.395  0.020  1.395
 3AF  C20  C21  aromatic  1.398  0.020  1.398
 3AF  C23  C24  aromatic  1.387  0.020  1.387
 3AF  C23  H56  single    0.930  0.020  1.080
 3AF  C24  C25  aromatic  1.391  0.020  1.391
 3AF  C24  H57  single    0.930  0.020  1.080
 3AF  C21  C22  aromatic  1.383  0.020  1.383
 3AF  C21  H54  single    0.930  0.020  1.080
 3AF  C22  C25  aromatic  1.396  0.020  1.396
 3AF  C22  H55  single    0.930  0.020  1.080
 3AF  C25  C26  single    1.519  0.020  1.519
 3AF  C26  N27  single    1.451  0.020  1.451
 3AF  C26  N28  single    1.455  0.020  1.455
 3AF  C26  H26  single    0.970  0.020  1.090
 3AF  N27  H59  single    0.890  0.020  1.040
 3AF  N27  H58  single    0.890  0.020  1.040
 3AF  N28  C29  single    1.458  0.020  1.458
 3AF  N28  H60  single    0.890  0.020  1.040
 3AF  C29  C30  single    1.524  0.020  1.524
 3AF  C29  C31  single    1.527  0.020  1.527
 3AF  C29  H61  single    0.970  0.020  1.090
 3AF  C30  H63  single    0.970  0.020  1.090
 3AF  C30  H62  single    0.970  0.020  1.090
 3AF  C30  H64  single    0.970  0.020  1.090
 3AF  C31  C32  single    1.526  0.020  1.526
 3AF  C31  H66  single    0.970  0.020  1.090
 3AF  C31  H65  single    0.970  0.020  1.090
 3AF  C32  C33  single    1.523  0.020  1.523
 3AF  C32  H68  single    0.970  0.020  1.090
 3AF  C32  H67  single    0.970  0.020  1.090
 3AF  C33  H71  single    0.970  0.020  1.090
 3AF  C33  H69  single    0.970  0.020  1.090
 3AF  C33  H70  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
 3AF  H36  C1   H35  107.56  3.000
 3AF  H36  C1   H34  107.53  3.000
 3AF  H35  C1   H34  107.41  3.000
 3AF  H36  C1   C2   111.65  3.000
 3AF  H35  C1   C2   111.38  3.000
 3AF  H34  C1   C2   111.10  3.000
 3AF  H38  C2   H37  106.16  3.000
 3AF  H38  C2   C3   109.23  3.000
 3AF  H37  C2   C3   109.09  3.000
 3AF  H38  C2   C1   109.56  3.000
 3AF  H37  C2   C1   110.05  3.000
 3AF  C3   C2   C1   112.56  3.000
 3AF  H39  C3   H40  105.80  3.000
 3AF  H39  C3   C4   108.63  3.000
 3AF  H40  C3   C4   108.94  3.000
 3AF  H39  C3   C2   109.34  3.000
 3AF  H40  C3   C2   109.57  3.000
 3AF  C4   C3   C2   114.22  3.000
 3AF  H41  C4   N6   106.64  3.000
 3AF  H41  C4   C5   108.64  3.000
 3AF  N6   C4   C5   113.32  3.000
 3AF  H41  C4   C3   108.23  3.000
 3AF  N6   C4   C3   109.15  3.000
 3AF  C5   C4   C3   110.66  3.000
 3AF  H44  C5   H42  107.71  3.000
 3AF  H44  C5   H43  107.34  3.000
 3AF  H42  C5   H43  107.74  3.000
 3AF  H44  C5   C4   111.25  3.000
 3AF  H42  C5   C4   110.72  3.000
 3AF  H43  C5   C4   111.88  3.000
 3AF  H45  N6   C7   109.36  3.000
 3AF  H45  N6   C4   109.39  3.000
 3AF  C7   N6   C4   116.67  3.000
 3AF  H7   C7   C9   107.44  3.000
 3AF  H7   C7   N8   105.74  3.000
 3AF  C9   C7   N8   112.86  3.000
 3AF  H7   C7   N6   113.30  3.000
 3AF  C9   C7   N6   109.05  3.000
 3AF  N8   C7   N6   108.51  3.000
 3AF  H46  N8   H47  106.67  3.000
 3AF  H46  N8   C7   109.50  3.000
 3AF  H47  N8   C7   109.51  3.000
 3AF  C10  C9   C12  118.14  3.000
 3AF  C10  C9   C7   120.93  3.000
 3AF  C12  C9   C7   120.85  3.000
 3AF  H50  C12  C13  119.15  3.000
 3AF  H50  C12  C9   119.69  3.000
 3AF  C13  C12  C9   121.16  3.000
 3AF  H51  C13  C14  120.22  3.000
 3AF  H51  C13  C12  119.10  3.000
 3AF  C14  C13  C12  120.67  3.000
 3AF  H48  C10  C11  119.23  3.000
 3AF  H48  C10  C9   119.65  3.000
 3AF  C11  C10  C9   121.13  3.000
 3AF  H49  C11  C14  120.47  3.000
 3AF  H49  C11  C10  118.89  3.000
 3AF  C14  C11  C10  120.64  3.000
 3AF  C15  C14  C11  121.56  3.000
 3AF  C15  C14  C13  120.18  3.000
 3AF  C11  C14  C13  118.26  3.000
 3AF  C16  C15  O18  109.07  3.000
 3AF  C16  C15  C14  133.30  3.000
 3AF  O18  C15  C14  117.62  3.000
 3AF  C19  O18  C15  108.78  3.000
 3AF  H52  C16  C17  126.68  3.000
 3AF  H52  C16  C15  126.79  3.000
 3AF  C17  C16  C15  106.53  3.000
 3AF  H53  C17  C19  126.74  3.000
 3AF  H53  C17  C16  126.69  3.000
 3AF  C19  C17  C16  106.56  3.000
 3AF  C20  C19  C17  133.39  3.000
 3AF  C20  C19  O18  117.56  3.000
 3AF  C17  C19  O18  109.05  3.000
 3AF  C21  C20  C23  118.03  3.000
 3AF  C21  C20  C19  120.33  3.000
 3AF  C23  C20  C19  121.63  3.000
 3AF  H56  C23  C24  118.65  3.000
 3AF  H56  C23  C20  120.60  3.000
 3AF  C24  C23  C20  120.75  3.000
 3AF  H57  C24  C25  119.60  3.000
 3AF  H57  C24  C23  119.07  3.000
 3AF  C25  C24  C23  121.33  3.000
 3AF  H54  C21  C22  118.91  3.000
 3AF  H54  C21  C20  120.23  3.000
 3AF  C22  C21  C20  120.86  3.000
 3AF  H55  C22  C25  119.46  3.000
 3AF  H55  C22  C21  119.31  3.000
 3AF  C25  C22  C21  121.23  3.000
 3AF  C26  C25  C22  120.33  3.000
 3AF  C26  C25  C24  121.87  3.000
 3AF  C22  C25  C24  117.80  3.000
 3AF  H26  C26  N28  107.03  3.000
 3AF  H26  C26  N27  105.71  3.000
 3AF  N28  C26  N27  117.40  3.000
 3AF  H26  C26  C25  107.17  3.000
 3AF  N28  C26  C25  108.49  3.000
 3AF  N27  C26  C25  110.51  3.000
 3AF  H58  N27  H59  106.54  3.000
 3AF  H58  N27  C26  110.47  3.000
 3AF  H59  N27  C26  110.13  3.000
 3AF  H60  N28  C29  110.09  3.000
 3AF  H60  N28  C26  108.16  3.000
 3AF  C29  N28  C26  116.21  3.000
 3AF  H61  C29  C31  106.82  3.000
 3AF  H61  C29  C30  107.83  3.000
 3AF  C31  C29  C30  110.20  3.000
 3AF  H61  C29  N28  111.57  3.000
 3AF  C31  C29  N28  110.06  3.000
 3AF  C30  C29  N28  110.28  3.000
 3AF  H64  C30  H62  107.79  3.000
 3AF  H64  C30  H63  108.29  3.000
 3AF  H62  C30  H63  107.04  3.000
 3AF  H64  C30  C29  110.60  3.000
 3AF  H62  C30  C29  112.42  3.000
 3AF  H63  C30  C29  110.52  3.000
 3AF  H65  C31  H66  106.30  3.000
 3AF  H65  C31  C32  109.67  3.000
 3AF  H66  C31  C32  108.49  3.000
 3AF  H65  C31  C29  109.22  3.000
 3AF  H66  C31  C29  107.58  3.000
 3AF  C32  C31  C29  115.18  3.000
 3AF  H67  C32  H68  106.23  3.000
 3AF  H67  C32  C33  109.45  3.000
 3AF  H68  C32  C33  108.69  3.000
 3AF  H67  C32  C31  109.48  3.000
 3AF  H68  C32  C31  110.69  3.000
 3AF  C33  C32  C31  112.12  3.000
 3AF  H70  C33  H69  107.55  3.000
 3AF  H70  C33  H71  107.68  3.000
 3AF  H69  C33  H71  107.59  3.000
 3AF  H70  C33  C32  111.00  3.000
 3AF  H69  C33  C32  111.30  3.000
 3AF  H71  C33  C32  111.53  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
 3AF  CONST_01  C14  C13  C12  C9      0.00   0.0  0
 3AF  CONST_02  C14  C11  C10  C9      0.00   0.0  0
 3AF  CONST_03  C11  C10  C9   C12     0.00   0.0  0
 3AF  CONST_04  C11  C14  C13  C12     0.00   0.0  0
 3AF  CONST_05  C15  C14  C13  C12   180.00   0.0  0
 3AF  CONST_06  C10  C9   C12  C13     0.00   0.0  0
 3AF  CONST_07  C10  C11  C14  C13     0.00   0.0  0
 3AF  CONST_08  O18  C15  C14  C13   180.00   0.0  0
 3AF  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 3AF  CONST_10  C15  C14  C11  C10   180.00   0.0  0
 3AF  CONST_11  O18  C15  C14  C11     0.00   0.0  0
 3AF  CONST_12  C16  C15  C14  C11   180.00   0.0  0
 3AF  CONST_13  C19  O18  C15  C14   180.00   0.0  0
 3AF  CONST_14  C17  C16  C15  C14   180.00   0.0  0
 3AF  CONST_15  C17  C19  O18  C15     0.00   0.0  0
 3AF  CONST_16  C20  C19  O18  C15   180.00   0.0  0
 3AF  CONST_17  C19  C17  C16  C15     0.00   0.0  0
 3AF  CONST_18  C17  C16  C15  O18     0.00   0.0  0
 3AF  CONST_19  C16  C17  C19  O18     0.00   0.0  0
 3AF  CONST_20  C23  C20  C19  O18     0.00   0.0  0
 3AF  CONST_21  C21  C20  C19  O18   180.00   0.0  0
 3AF  CONST_22  C19  O18  C15  C16     0.00   0.0  0
 3AF  CONST_23  C20  C19  C17  C16   180.00   0.0  0
 3AF  CONST_24  C23  C20  C19  C17   180.00   0.0  0
 3AF  CONST_25  C21  C20  C19  C17     0.00   0.0  0
 3AF  CONST_26  C24  C23  C20  C19   180.00   0.0  0
 3AF  CONST_27  C22  C21  C20  C19   180.00   0.0  0
 3AF  CONST_28  C25  C24  C23  C20     0.00   0.0  0
 3AF  CONST_29  C25  C22  C21  C20     0.00   0.0  0
 3AF  CONST_30  C22  C21  C20  C23     0.00   0.0  0
 3AF  CONST_31  C22  C25  C24  C23     0.00   0.0  0
 3AF  CONST_32  C21  C20  C23  C24     0.00   0.0  0
 3AF  CONST_33  C21  C22  C25  C24     0.00   0.0  0
 3AF  CONST_34  C13  C12  C9   C7    180.00   0.0  0
 3AF  CONST_35  C11  C10  C9   C7    180.00   0.0  0
 3AF  CONST_36  C26  C25  C24  C23   180.00   0.0  0
 3AF  CONST_37  C26  C25  C22  C21   180.00   0.0  0
 3AF  CONST_38  H51  C13  C12  C9    180.00   0.0  0
 3AF  CONST_39  H49  C11  C10  C9    180.00   0.0  0
 3AF  CONST_40  H48  C10  C9   C12   180.00   0.0  0
 3AF  CONST_41  H50  C12  C9   C10   180.00   0.0  0
 3AF  CONST_42  H52  C16  C15  C14     0.00   0.0  0
 3AF  CONST_43  H53  C17  C16  C15   180.00   0.0  0
 3AF  CONST_44  H56  C23  C20  C19     0.00   0.0  0
 3AF  CONST_45  H54  C21  C20  C19     0.00   0.0  0
 3AF  CONST_46  H57  C24  C23  C20   180.00   0.0  0
 3AF  CONST_47  H55  C22  C21  C20   180.00   0.0  0
 3AF  Var_01    C4   C3   C2   C1    178.66  30.0  3
 3AF  Var_02    C33  C32  C31  C29  -171.34  30.0  3
 3AF  Var_03    H34  C1   C2   C3    -59.58  30.0  3
 3AF  Var_04    H71  C33  C32  C31   179.28  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
 3AF  chir_01  C4   C3   C5   N6   negativ
 3AF  chir_02  C7   N6   N8   C9   positiv
 3AF  chir_03  C26  C25  N27  N28  negativ
 3AF  chir_04  C29  N28  C30  C31  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
 3AF  plan-1  C14  0.020
 3AF  plan-1  C15  0.020
 3AF  plan-1  O18  0.020
 3AF  plan-1  C16  0.020
 3AF  plan-1  C17  0.020
 3AF  plan-1  C19  0.020
 3AF  plan-1  C20  0.020
 3AF  plan-1  H52  0.020
 3AF  plan-1  H53  0.020
 3AF  plan-2  C7   0.020
 3AF  plan-2  C9   0.020
 3AF  plan-2  C12  0.020
 3AF  plan-2  C13  0.020
 3AF  plan-2  C10  0.020
 3AF  plan-2  C11  0.020
 3AF  plan-2  C14  0.020
 3AF  plan-2  C15  0.020
 3AF  plan-2  H50  0.020
 3AF  plan-2  H51  0.020
 3AF  plan-2  H48  0.020
 3AF  plan-2  H49  0.020
 3AF  plan-3  C19  0.020
 3AF  plan-3  C20  0.020
 3AF  plan-3  C23  0.020
 3AF  plan-3  C24  0.020
 3AF  plan-3  C21  0.020
 3AF  plan-3  C22  0.020
 3AF  plan-3  C25  0.020
 3AF  plan-3  C26  0.020
 3AF  plan-3  H56  0.020
 3AF  plan-3  H57  0.020
 3AF  plan-3  H54  0.020
 3AF  plan-3  H55  0.020

