# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 07:17:54 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis(N-cyclopentylmethanediamine)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](NC1CCCC1)c2ccc(cc2)c3occ(c3)c4ccc(cc4)[C@@H](N)NC5CCCC5
#
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
 1AF  1AF  (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis(N-cyclopentylmethanediamine)  ligand  69  33  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1AF
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
 1AF  C1   C  CH2   0  -0.454    8.4106  -2.7741   0.8785
 1AF  C2   C  CH2   0  -0.445    9.6272  -3.4962   0.2747
 1AF  C3   C  CH2   0  -0.452    9.8397  -2.8622  -1.1201
 1AF  C4   C  CH2   0  -0.451    8.6254  -1.9585  -1.3458
 1AF  C5   C  CH1   0  -0.052    8.2673  -1.4911   0.0626
 1AF  N6   N  NH1   0  -0.604    6.9382  -0.9266   0.1810
 1AF  C7   C  CH1   0   0.018    6.7098   0.3151  -0.5372
 1AF  N8   N  NH2   0  -0.793    7.5712   1.4399  -0.2217
 1AF  C9   C  CR6   0   0.033    5.2504   0.7139  -0.3867
 1AF  C12  C  CR16  0  -0.269    4.2561  -0.2488  -0.2271
 1AF  C13  C  CR16  0  -0.328    2.9222   0.1105  -0.1089
 1AF  C10  C  CR16  0  -0.273    4.8563   2.0500  -0.4386
 1AF  C11  C  CR16  0  -0.320    3.5239   2.4105  -0.3227
 1AF  C14  C  CR6   0   0.084    2.5289   1.4477  -0.1473
 1AF  C15  C  CR5   0   0.054    1.1213   1.8203  -0.0019
 1AF  C17  C  CR15  0  -0.045    0.6062   3.0666   0.1821
 1AF  O18  O  O     0  -0.419   -0.7344   3.0142   0.2798
 1AF  C16  C  CR15  0  -0.475   -0.0115   0.9460  -0.0122
 1AF  C19  C  CR5   0   0.426   -1.1135   1.7229   0.1615
 1AF  C20  C  CR6   0  -0.001   -2.5331   1.4192   0.2329
 1AF  C23  C  CR16  0  -0.280   -3.4970   2.4199   0.3597
 1AF  C24  C  CR16  0  -0.281   -4.8452   2.0996   0.4175
 1AF  C21  C  CR16  0  -0.315   -2.9665   0.0926   0.1725
 1AF  C22  C  CR16  0  -0.267   -4.3130  -0.2190   0.2277
 1AF  C25  C  CR6   0   0.041   -5.2806   0.7795   0.3472
 1AF  C26  C  CH1   0   0.019   -6.7564   0.4275   0.4431
 1AF  N27  N  NH2   0  -0.793   -7.5702   1.5825   0.1096
 1AF  N28  N  NH1   0  -0.614   -7.0025  -0.8006  -0.2915
 1AF  C29  C  CH1   0  -0.044   -8.3494  -1.3371  -0.1797
 1AF  C30  C  CH2   0  -0.461   -8.5123  -2.6210  -1.0299
 1AF  C31  C  CH2   0  -0.442   -9.0204  -3.7094  -0.0719
 1AF  C32  C  CH2   0  -0.444   -9.6616  -2.9274   1.0724
 1AF  C33  C  CH2   0  -0.460   -8.6968  -1.7605   1.2544
 1AF  H34  H  HCH2  0   0.232    8.5169  -2.5828   1.9482
 1AF  H35  H  HCH2  0   0.219    7.5032  -3.3699   0.7440
 1AF  H37  H  HCH2  0   0.229    9.4510  -4.5701   0.2079
 1AF  H36  H  HCH2  0   0.227   10.5123  -3.3659   0.8986
 1AF  H39  H  HCH2  0   0.231    9.9471  -3.6083  -1.9078
 1AF  H38  H  HCH2  0   0.225   10.7534  -2.2643  -1.1272
 1AF  H41  H  HCH2  0   0.217    7.7831  -2.5284  -1.7506
 1AF  H40  H  HCH2  0   0.233    8.8348  -1.1448  -2.0431
 1AF  H42  H  HCH1  0   0.187    9.0519  -0.7884   0.3929
 1AF  H43  H  HNH1  0   0.337    6.7188  -0.7882   1.1624
 1AF  H7   H  HCH1  0   0.251    6.8814   0.0975  -1.5977
 1AF  H44  H  HNH2  0   0.340    7.5600   1.6254   0.7750
 1AF  H45  H  HNH2  0   0.357    8.5291   1.2292  -0.4695
 1AF  H48  H  HCR6  0   0.248    4.5281  -1.2949  -0.1855
 1AF  H49  H  HCR6  0   0.248    2.1822  -0.6690   0.0237
 1AF  H46  H  HCR6  0   0.249    5.6038   2.8199  -0.5699
 1AF  H47  H  HCR6  0   0.244    3.2625   3.4606  -0.3737
 1AF  H51  H  HCR5  0   0.286    1.0553   4.0429   0.2697
 1AF  H50  H  HCR5  0   0.264   -0.0014  -0.1241  -0.1432
 1AF  H54  H  HCR6  0   0.249   -3.2071   3.4612   0.4110
 1AF  H55  H  HCR6  0   0.251   -5.5722   2.8937   0.5150
 1AF  H52  H  HCR6  0   0.248   -2.2455  -0.7102   0.0816
 1AF  H53  H  HCR6  0   0.250   -4.6208  -1.2543   0.1727
 1AF  H26  H  HCH1  0   0.254   -6.9667   0.2081   1.4961
 1AF  H56  H  HNH2  0   0.340   -7.5307   1.7650  -0.8870
 1AF  H57  H  HNH2  0   0.356   -8.5404   1.4066   0.3358
 1AF  H58  H  HNH1  0   0.338   -6.7820  -0.6492  -1.2707
 1AF  H59  H  HCH1  0   0.196   -9.1061  -0.6095  -0.5110
 1AF  H60  H  HCH2  0   0.229   -7.5676  -2.9023  -1.4993
 1AF  H61  H  HCH2  0   0.228   -9.2305  -2.4513  -1.8332
 1AF  H62  H  HCH2  0   0.229   -9.7015  -4.4117  -0.5545
 1AF  H63  H  HCH2  0   0.219   -8.1805  -4.2905   0.3176
 1AF  H64  H  HCH2  0   0.217  -10.6485  -2.5601   0.7758
 1AF  H65  H  HCH2  0   0.231   -9.7932  -3.5185   1.9800
 1AF  H67  H  HCH2  0   0.233   -9.1086  -0.9463   1.8539
 1AF  H66  H  HCH2  0   0.220   -7.7868  -2.1102   1.7533

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
 1AF  C1   C2   single    1.538  0.020  1.538
 1AF  C1   C5   single    1.527  0.020  1.527
 1AF  C1   H34  single    0.970  0.020  1.090
 1AF  C1   H35  single    0.970  0.020  1.090
 1AF  C2   C3   single    1.547  0.020  1.547
 1AF  C2   H37  single    0.970  0.020  1.090
 1AF  C2   H36  single    0.970  0.020  1.090
 1AF  C3   C4   single    1.530  0.020  1.530
 1AF  C3   H39  single    0.970  0.020  1.090
 1AF  C3   H38  single    0.970  0.020  1.090
 1AF  C4   C5   single    1.527  0.020  1.527
 1AF  C4   H41  single    0.970  0.020  1.090
 1AF  C4   H40  single    0.970  0.020  1.090
 1AF  C5   N6   single    1.449  0.020  1.449
 1AF  C5   H42  single    0.970  0.020  1.090
 1AF  N6   C7   single    1.453  0.020  1.453
 1AF  N6   H43  single    0.890  0.020  1.040
 1AF  C7   N8   single    1.451  0.020  1.451
 1AF  C7   C9   single    1.520  0.020  1.520
 1AF  C7   H7   single    0.970  0.020  1.090
 1AF  N8   H44  single    0.890  0.020  1.040
 1AF  N8   H45  single    0.890  0.020  1.040
 1AF  C9   C12  aromatic  1.393  0.020  1.393
 1AF  C9   C10  aromatic  1.394  0.020  1.394
 1AF  C12  C13  aromatic  1.387  0.020  1.387
 1AF  C12  H48  single    0.930  0.020  1.080
 1AF  C13  C14  aromatic  1.394  0.020  1.394
 1AF  C13  H49  single    0.930  0.020  1.080
 1AF  C10  C11  aromatic  1.385  0.020  1.385
 1AF  C10  H46  single    0.930  0.020  1.080
 1AF  C11  C14  aromatic  1.396  0.020  1.396
 1AF  C11  H47  single    0.930  0.020  1.080
 1AF  C14  C15  single    1.463  0.020  1.463
 1AF  C15  C17  aromatic  1.361  0.020  1.361
 1AF  C15  C16  aromatic  1.431  0.020  1.431
 1AF  C17  O18  aromatic  1.345  0.020  1.345
 1AF  C17  H51  single    0.930  0.020  1.080
 1AF  O18  C19  aromatic  1.351  0.020  1.351
 1AF  C16  C19  aromatic  1.359  0.020  1.359
 1AF  C16  H50  single    0.930  0.020  1.080
 1AF  C19  C20  single    1.453  0.020  1.453
 1AF  C20  C23  aromatic  1.395  0.020  1.395
 1AF  C20  C21  aromatic  1.397  0.020  1.397
 1AF  C23  C24  aromatic  1.387  0.020  1.387
 1AF  C23  H54  single    0.930  0.020  1.080
 1AF  C24  C25  aromatic  1.392  0.020  1.392
 1AF  C24  H55  single    0.930  0.020  1.080
 1AF  C21  C22  aromatic  1.383  0.020  1.383
 1AF  C21  H52  single    0.930  0.020  1.080
 1AF  C22  C25  aromatic  1.396  0.020  1.396
 1AF  C22  H53  single    0.930  0.020  1.080
 1AF  C25  C26  single    1.520  0.020  1.520
 1AF  C26  N27  single    1.452  0.020  1.452
 1AF  C26  N28  single    1.452  0.020  1.452
 1AF  C26  H26  single    0.970  0.020  1.090
 1AF  N27  H56  single    0.890  0.020  1.040
 1AF  N27  H57  single    0.890  0.020  1.040
 1AF  N28  C29  single    1.454  0.020  1.454
 1AF  N28  H58  single    0.890  0.020  1.040
 1AF  C29  C30  single    1.548  0.020  1.548
 1AF  C29  C33  single    1.535  0.020  1.535
 1AF  C29  H59  single    0.970  0.020  1.090
 1AF  C30  C31  single    1.536  0.020  1.536
 1AF  C30  H60  single    0.970  0.020  1.090
 1AF  C30  H61  single    0.970  0.020  1.090
 1AF  C31  C32  single    1.527  0.020  1.527
 1AF  C31  H62  single    0.970  0.020  1.090
 1AF  C31  H63  single    0.970  0.020  1.090
 1AF  C32  C33  single    1.525  0.020  1.525
 1AF  C32  H64  single    0.970  0.020  1.090
 1AF  C32  H65  single    0.970  0.020  1.090
 1AF  C33  H67  single    0.970  0.020  1.090
 1AF  C33  H66  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
 1AF  H35  C1   H34  107.26  3.000
 1AF  H35  C1   C5   108.31  3.000
 1AF  H34  C1   C5   112.67  3.000
 1AF  H35  C1   C2   110.62  3.000
 1AF  H34  C1   C2   112.94  3.000
 1AF  C5   C1   C2   105.00  3.000
 1AF  H36  C2   H37  106.48  3.000
 1AF  H36  C2   C3   110.81  3.000
 1AF  H37  C2   C3   111.76  3.000
 1AF  H36  C2   C1   111.18  3.000
 1AF  H37  C2   C1   111.01  3.000
 1AF  C3   C2   C1   105.68  3.000
 1AF  H38  C3   H39  106.71  3.000
 1AF  H38  C3   C4   109.85  3.000
 1AF  H39  C3   C4   112.06  3.000
 1AF  H38  C3   C2   110.20  3.000
 1AF  H39  C3   C2   112.62  3.000
 1AF  C4   C3   C2   105.43  3.000
 1AF  H40  C4   H41  107.42  3.000
 1AF  H40  C4   C5   113.95  3.000
 1AF  H41  C4   C5   108.67  3.000
 1AF  H40  C4   C3   112.46  3.000
 1AF  H41  C4   C3   110.96  3.000
 1AF  C5   C4   C3   103.35  3.000
 1AF  H42  C5   N6   112.31  3.000
 1AF  H42  C5   C4   107.72  3.000
 1AF  N6   C5   C4   114.20  3.000
 1AF  H42  C5   C1   107.95  3.000
 1AF  N6   C5   C1   111.69  3.000
 1AF  C4   C5   C1   102.34  3.000
 1AF  H43  N6   C7   109.12  3.000
 1AF  H43  N6   C5   109.30  3.000
 1AF  C7   N6   C5   115.91  3.000
 1AF  H7   C7   C9   107.35  3.000
 1AF  H7   C7   N8   105.74  3.000
 1AF  C9   C7   N8   110.17  3.000
 1AF  H7   C7   N6   106.51  3.000
 1AF  C9   C7   N6   109.04  3.000
 1AF  N8   C7   N6   117.49  3.000
 1AF  H45  N8   H44  106.82  3.000
 1AF  H45  N8   C7   110.32  3.000
 1AF  H44  N8   C7   110.42  3.000
 1AF  C10  C9   C12  117.70  3.000
 1AF  C10  C9   C7   121.27  3.000
 1AF  C12  C9   C7   121.01  3.000
 1AF  H48  C12  C13  119.29  3.000
 1AF  H48  C12  C9   119.55  3.000
 1AF  C13  C12  C9   121.15  3.000
 1AF  H49  C13  C14  120.06  3.000
 1AF  H49  C13  C12  118.77  3.000
 1AF  C14  C13  C12  121.17  3.000
 1AF  H46  C10  C11  119.33  3.000
 1AF  H46  C10  C9   119.45  3.000
 1AF  C11  C10  C9   121.22  3.000
 1AF  H47  C11  C14  120.17  3.000
 1AF  H47  C11  C10  118.72  3.000
 1AF  C14  C11  C10  121.11  3.000
 1AF  C15  C14  C11  121.51  3.000
 1AF  C15  C14  C13  120.85  3.000
 1AF  C11  C14  C13  117.64  3.000
 1AF  C16  C15  C17  105.12  3.000
 1AF  C16  C15  C14  127.24  3.000
 1AF  C17  C15  C14  127.63  3.000
 1AF  H51  C17  O18  116.39  3.000
 1AF  H51  C17  C15  133.04  3.000
 1AF  O18  C17  C15  110.57  3.000
 1AF  C19  O18  C17  108.09  3.000
 1AF  H50  C16  C19  126.18  3.000
 1AF  H50  C16  C15  126.86  3.000
 1AF  C19  C16  C15  106.96  3.000
 1AF  C20  C19  C16  132.73  3.000
 1AF  C20  C19  O18  118.00  3.000
 1AF  C16  C19  O18  109.27  3.000
 1AF  C21  C20  C23  118.08  3.000
 1AF  C21  C20  C19  119.96  3.000
 1AF  C23  C20  C19  121.96  3.000
 1AF  H54  C23  C24  118.73  3.000
 1AF  H54  C23  C20  120.62  3.000
 1AF  C24  C23  C20  120.65  3.000
 1AF  H55  C24  C25  119.40  3.000
 1AF  H55  C24  C23  119.20  3.000
 1AF  C25  C24  C23  121.40  3.000
 1AF  H52  C21  C22  118.98  3.000
 1AF  H52  C21  C20  120.07  3.000
 1AF  C22  C21  C20  120.95  3.000
 1AF  H53  C22  C25  119.47  3.000
 1AF  H53  C22  C21  119.39  3.000
 1AF  C25  C22  C21  121.14  3.000
 1AF  C26  C25  C22  120.85  3.000
 1AF  C26  C25  C24  121.34  3.000
 1AF  C22  C25  C24  117.78  3.000
 1AF  H26  C26  N28  106.51  3.000
 1AF  H26  C26  N27  105.81  3.000
 1AF  N28  C26  N27  117.49  3.000
 1AF  H26  C26  C25  107.05  3.000
 1AF  N28  C26  C25  109.17  3.000
 1AF  N27  C26  C25  110.21  3.000
 1AF  H57  N27  H56  106.76  3.000
 1AF  H57  N27  C26  110.36  3.000
 1AF  H56  N27  C26  110.32  3.000
 1AF  H58  N28  C29  109.29  3.000
 1AF  H58  N28  C26  108.97  3.000
 1AF  C29  N28  C26  115.47  3.000
 1AF  H59  C29  C33  107.93  3.000
 1AF  H59  C29  C30  108.08  3.000
 1AF  C33  C29  C30  105.09  3.000
 1AF  H59  C29  N28  111.70  3.000
 1AF  C33  C29  N28  112.54  3.000
 1AF  C30  C29  N28  111.17  3.000
 1AF  H61  C30  H60  107.05  3.000
 1AF  H61  C30  C31  110.59  3.000
 1AF  H60  C30  C31  111.82  3.000
 1AF  H61  C30  C29  110.16  3.000
 1AF  H60  C30  C29  111.02  3.000
 1AF  C31  C30  C29  106.25  3.000
 1AF  H63  C31  H62  107.17  3.000
 1AF  H63  C31  C32  109.14  3.000
 1AF  H62  C31  C32  113.52  3.000
 1AF  H63  C31  C30  110.16  3.000
 1AF  H62  C31  C30  112.75  3.000
 1AF  C32  C31  C30  104.08  3.000
 1AF  H65  C32  H64  107.38  3.000
 1AF  H65  C32  C33  113.05  3.000
 1AF  H64  C32  C33  110.25  3.000
 1AF  H65  C32  C31  113.37  3.000
 1AF  H64  C32  C31  110.33  3.000
 1AF  C33  C32  C31  102.45  3.000
 1AF  H66  C33  H67  107.54  3.000
 1AF  H66  C33  C32  109.62  3.000
 1AF  H67  C33  C32  113.43  3.000
 1AF  H66  C33  C29  109.00  3.000
 1AF  H67  C33  C29  113.12  3.000
 1AF  C32  C33  C29  104.05  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
 1AF  CONST_01  C14  C13  C12  C9     0.00   0.0  0
 1AF  CONST_02  C14  C11  C10  C9     0.00   0.0  0
 1AF  CONST_03  C11  C10  C9   C12    0.00   0.0  0
 1AF  CONST_04  C11  C14  C13  C12    0.00   0.0  0
 1AF  CONST_05  C15  C14  C13  C12  180.00   0.0  0
 1AF  CONST_06  C10  C9   C12  C13    0.00   0.0  0
 1AF  CONST_07  C10  C11  C14  C13    0.00   0.0  0
 1AF  CONST_08  C17  C15  C14  C13  180.00   0.0  0
 1AF  CONST_09  C16  C15  C14  C13    0.00   0.0  0
 1AF  CONST_10  C15  C14  C11  C10  180.00   0.0  0
 1AF  CONST_11  C17  C15  C14  C11    0.00   0.0  0
 1AF  CONST_12  C16  C15  C14  C11  180.00   0.0  0
 1AF  CONST_13  O18  C17  C15  C14  180.00   0.0  0
 1AF  CONST_14  C19  C16  C15  C14  180.00   0.0  0
 1AF  CONST_15  C19  O18  C17  C15    0.00   0.0  0
 1AF  CONST_16  O18  C19  C16  C15    0.00   0.0  0
 1AF  CONST_17  C20  C19  C16  C15  180.00   0.0  0
 1AF  CONST_18  C19  C16  C15  C17    0.00   0.0  0
 1AF  CONST_19  C16  C19  O18  C17    0.00   0.0  0
 1AF  CONST_20  C20  C19  O18  C17  180.00   0.0  0
 1AF  CONST_21  C16  C15  C17  O18    0.00   0.0  0
 1AF  CONST_22  C23  C20  C19  O18    0.00   0.0  0
 1AF  CONST_23  C21  C20  C19  O18  180.00   0.0  0
 1AF  CONST_24  C23  C20  C19  C16  180.00   0.0  0
 1AF  CONST_25  C21  C20  C19  C16    0.00   0.0  0
 1AF  CONST_26  C24  C23  C20  C19  180.00   0.0  0
 1AF  CONST_27  C22  C21  C20  C19  180.00   0.0  0
 1AF  CONST_28  C25  C24  C23  C20    0.00   0.0  0
 1AF  CONST_29  C25  C22  C21  C20    0.00   0.0  0
 1AF  CONST_30  C22  C21  C20  C23    0.00   0.0  0
 1AF  CONST_31  C22  C25  C24  C23    0.00   0.0  0
 1AF  CONST_32  C21  C20  C23  C24    0.00   0.0  0
 1AF  CONST_33  C21  C22  C25  C24    0.00   0.0  0
 1AF  CONST_34  C13  C12  C9   C7   180.00   0.0  0
 1AF  CONST_35  C11  C10  C9   C7   180.00   0.0  0
 1AF  CONST_36  C26  C25  C24  C23  180.00   0.0  0
 1AF  CONST_37  C26  C25  C22  C21  180.00   0.0  0
 1AF  CONST_38  H49  C13  C12  C9   180.00   0.0  0
 1AF  CONST_39  H47  C11  C10  C9   180.00   0.0  0
 1AF  CONST_40  H46  C10  C9   C12  180.00   0.0  0
 1AF  CONST_41  H48  C12  C9   C10  180.00   0.0  0
 1AF  CONST_42  H51  C17  C15  C14    0.00   0.0  0
 1AF  CONST_43  H50  C16  C15  C14    0.00   0.0  0
 1AF  CONST_44  H54  C23  C20  C19    0.00   0.0  0
 1AF  CONST_45  H52  C21  C20  C19    0.00   0.0  0
 1AF  CONST_46  H55  C24  C23  C20  180.00   0.0  0
 1AF  CONST_47  H53  C22  C21  C20  180.00   0.0  0
 1AF  Var_01    C4   C3   C2   C1    -8.15  30.0  1
 1AF  Var_02    C5   C4   C3   C2    31.46  30.0  1
 1AF  Var_03    C5   C1   C2   C3   -18.26  30.0  1
 1AF  Var_04    C32  C31  C30  C29   22.56  30.0  1
 1AF  Var_05    C31  C32  C33  C29   41.80  30.0  1
 1AF  Var_06    C33  C32  C31  C30  -39.64  30.0  1

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
 1AF  chir_01  C5   C1   C4   N6   negativ
 1AF  chir_02  C7   N8   N6   C9   negativ
 1AF  chir_03  C26  C25  N27  N28  negativ
 1AF  chir_04  C29  N28  C30  C33  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
 1AF  plan-1  C14  0.020
 1AF  plan-1  C15  0.020
 1AF  plan-1  C17  0.020
 1AF  plan-1  O18  0.020
 1AF  plan-1  C16  0.020
 1AF  plan-1  C19  0.020
 1AF  plan-1  C20  0.020
 1AF  plan-1  H51  0.020
 1AF  plan-1  H50  0.020
 1AF  plan-2  C7   0.020
 1AF  plan-2  C9   0.020
 1AF  plan-2  C12  0.020
 1AF  plan-2  C13  0.020
 1AF  plan-2  C10  0.020
 1AF  plan-2  C11  0.020
 1AF  plan-2  C14  0.020
 1AF  plan-2  C15  0.020
 1AF  plan-2  H48  0.020
 1AF  plan-2  H49  0.020
 1AF  plan-2  H46  0.020
 1AF  plan-2  H47  0.020
 1AF  plan-3  C19  0.020
 1AF  plan-3  C20  0.020
 1AF  plan-3  C23  0.020
 1AF  plan-3  C24  0.020
 1AF  plan-3  C21  0.020
 1AF  plan-3  C22  0.020
 1AF  plan-3  C25  0.020
 1AF  plan-3  C26  0.020
 1AF  plan-3  H54  0.020
 1AF  plan-3  H55  0.020
 1AF  plan-3  H52  0.020
 1AF  plan-3  H53  0.020

