# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 19:21:14 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: N,N'-acridine-3,6-diylbis{3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: F[C@@H]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC[C@@H](F)C5)cc4nc3c2)C1
#
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
 RNR  RNR  N,N'-acridine-3,6-diylbis{3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide}  ligand  67  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RNR
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
 RNR  N1    N  N     0  -0.497    0.0361   0.7721  -0.2585
 RNR  C2    C  CR66  0   0.221   -1.1126   1.4007  -0.0100
 RNR  C3    C  CR16  0  -0.434   -2.3296   0.7255  -0.2756
 RNR  C4    C  CR6   0   0.396   -3.5431   1.3159  -0.0317
 RNR  C5    C  CR16  0  -0.310   -3.5947   2.6469   0.4867
 RNR  C6    C  CR16  0  -0.300   -2.4410   3.3151   0.7512
 RNR  C7    C  CR66  0   0.084   -1.1698   2.7264   0.5234
 RNR  C8    C  CR16  0  -0.239    0.0286   3.3737   0.7937
 RNR  C9    C  CR66  0   0.085    1.2308   2.7251   0.5444
 RNR  C10   C  CR16  0  -0.298    2.4985   3.3095   0.8010
 RNR  C11   C  CR16  0  -0.316    3.6565   2.6423   0.5520
 RNR  C12   C  CR6   0   0.399    3.6122   1.3187   0.0147
 RNR  C13   C  CR16  0  -0.439    2.4016   0.7293  -0.2492
 RNR  C14   C  CR66  0   0.221    1.1813   1.4007   0.0071
 RNR  N15   N  NH1   0  -0.754    4.7560   0.5747  -0.2645
 RNR  C16   C  C     0   0.569    6.0721   0.8790  -0.0885
 RNR  O17   O  O     0  -0.464    6.4722   1.9183   0.4014
 RNR  C18   C  CH2   0  -0.617    7.0116  -0.1932  -0.5936
 RNR  C19   C  CH2   0  -0.250    8.3033  -0.2613   0.2085
 RNR  N20   N  NT    0  -0.440    9.2300  -1.2052  -0.3677
 RNR  C21   C  CH2   0  -0.320   10.5630  -1.1425   0.1986
 RNR  C22   C  CH1   0   0.183   11.2427  -2.3449  -0.4137
 RNR  F23   F  F     0  -0.391   11.6542  -2.0323  -1.7151
 RNR  C24   C  CH2   0  -0.537   10.1347  -3.3930  -0.4532
 RNR  C25   C  CH2   0  -0.280    8.8302  -2.6017  -0.2597
 RNR  N26   N  NH1   0  -0.753   -4.6880   0.5818  -0.3367
 RNR  C27   C  C     0   0.568   -5.9820   0.7982   0.0321
 RNR  O28   O  O     0  -0.464   -6.3424   1.7320   0.7236
 RNR  C29   C  CH2   0  -0.616   -6.9506  -0.2230  -0.5190
 RNR  C30   C  CH2   0  -0.255   -8.1551  -0.4208   0.3925
 RNR  N31   N  NT    0  -0.437   -9.0320  -1.4564  -0.1023
 RNR  C32   C  CH2   0  -0.326  -10.0926  -1.7987   0.8259
 RNR  C33   C  CH1   0   0.185  -10.9887  -2.6983   0.0064
 RNR  F34   F  F     0  -0.391  -10.4778  -4.0018   0.0156
 RNR  C35   C  CH2   0  -0.533  -10.8974  -2.1100  -1.4005
 RNR  C36   C  CH2   0  -0.285   -9.7176  -1.1276  -1.3442
 RNR  H3    H  HCR6  0   0.269   -2.2747  -0.2810  -0.6738
 RNR  H5    H  HCR6  0   0.286   -4.5411   3.1276   0.6673
 RNR  H6    H  HCR6  0   0.266   -2.4862   4.3235   1.1438
 RNR  H8    H  HCR6  0   0.271    0.0256   4.3789   1.2006
 RNR  H10   H  HCR6  0   0.266    2.5376   4.3121   1.2088
 RNR  H11   H  HCR6  0   0.289    4.6016   3.1137   0.7614
 RNR  H13   H  HCR6  0   0.269    2.3522  -0.2733  -0.6582
 RNR  HN15  H  HNH1  0   0.421    4.5703  -0.3331  -0.6640
 RNR  H18   H  HCH2  0   0.268    6.5095  -1.1630  -0.6089
 RNR  H18A  H  HCH2  0   0.285    7.2508   0.0445  -1.6357
 RNR  H19   H  HCH2  0   0.243    8.7738   0.7233   0.2103
 RNR  H19A  H  HCH2  0   0.202    8.0766  -0.5080   1.2604
 RNR  H21   H  HCH2  0   0.253   11.0619  -0.2000  -0.0373
 RNR  H21A  H  HCH2  0   0.205   10.5671  -1.2568   1.2964
 RNR  H22   H  HCH1  0   0.224   12.1288  -2.6647   0.1347
 RNR  H24   H  HCH2  0   0.260   10.1607  -3.9468  -1.3916
 RNR  H24A  H  HCH2  0   0.255   10.2718  -4.1182   0.3480
 RNR  H25   H  HCH2  0   0.203    8.4017  -2.8193   0.7317
 RNR  H25A  H  HCH2  0   0.240    8.0724  -2.8556  -1.0023
 RNR  HN26  H  HNH1  0   0.420   -4.5146  -0.2715  -0.8470
 RNR  H29   H  HCH2  0   0.289   -7.2672   0.1369  -1.5037
 RNR  H29A  H  HCH2  0   0.265   -6.4565  -1.1824  -0.6875
 RNR  H30   H  HCH2  0   0.243   -7.8053  -0.7167   1.3851
 RNR  H30A  H  HCH2  0   0.204   -8.6923   0.5331   0.5136
 RNR  H32   H  HCH2  0   0.254   -9.7098  -2.2819   1.7274
 RNR  H32A  H  HCH2  0   0.205  -10.6735  -0.9150   1.1434
 RNR  H33   H  HCH1  0   0.224  -12.0066  -2.7528   0.3918
 RNR  H35   H  HCH2  0   0.259  -10.7492  -2.9032  -2.1334
 RNR  H35A  H  HCH2  0   0.254  -11.8209  -1.5985  -1.6682
 RNR  H36   H  HCH2  0   0.202  -10.0916  -0.0910  -1.3293
 RNR  H36A  H  HCH2  0   0.242   -9.0526  -1.2195  -2.2039

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
 RNR  N1   C2    aromatic  1.333  0.020  1.333
 RNR  N1   C14   aromatic  1.333  0.020  1.333
 RNR  C2   C3    aromatic  1.417  0.020  1.417
 RNR  C2   C7    aromatic  1.430  0.020  1.430
 RNR  C3   C4    aromatic  1.371  0.020  1.371
 RNR  C4   C5    aromatic  1.429  0.020  1.429
 RNR  C4   N26   single    1.394  0.020  1.394
 RNR  C5   C6    aromatic  1.359  0.020  1.359
 RNR  C6   C7    aromatic  1.419  0.020  1.419
 RNR  C7   C8    aromatic  1.389  0.020  1.389
 RNR  C8   C9    aromatic  1.389  0.020  1.389
 RNR  C9   C10   aromatic  1.419  0.020  1.419
 RNR  C9   C14   aromatic  1.430  0.020  1.430
 RNR  C10  C11   aromatic  1.359  0.020  1.359
 RNR  C11  C12   aromatic  1.429  0.020  1.429
 RNR  C12  C13   aromatic  1.372  0.020  1.372
 RNR  C12  N15   single    1.393  0.020  1.393
 RNR  C13  C14   aromatic  1.416  0.020  1.416
 RNR  N15  C16   single    1.362  0.020  1.362
 RNR  C16  O17   double    1.217  0.020  1.217
 RNR  C16  C18   single    1.512  0.020  1.512
 RNR  C18  C19   single    1.522  0.020  1.522
 RNR  C19  N20   single    1.443  0.020  1.443
 RNR  N20  C21   single    1.450  0.020  1.450
 RNR  N20  C25   single    1.457  0.020  1.457
 RNR  C21  C22   single    1.511  0.020  1.511
 RNR  C22  F23   single    1.400  0.020  1.400
 RNR  C22  C24   single    1.526  0.020  1.526
 RNR  C24  C25   single    1.538  0.020  1.538
 RNR  N26  C27   single    1.363  0.020  1.363
 RNR  C27  O28   double    1.217  0.020  1.217
 RNR  C27  C29   single    1.512  0.020  1.512
 RNR  C29  C30   single    1.523  0.020  1.523
 RNR  C30  N31   single    1.444  0.020  1.444
 RNR  N31  C32   single    1.450  0.020  1.450
 RNR  N31  C36   single    1.456  0.020  1.456
 RNR  C32  C33   single    1.511  0.020  1.511
 RNR  C33  F34   single    1.400  0.020  1.400
 RNR  C33  C35   single    1.528  0.020  1.528
 RNR  C35  C36   single    1.536  0.020  1.536
 RNR  C3   H3    single    0.930  0.020  1.080
 RNR  C5   H5    single    0.930  0.020  1.080
 RNR  C6   H6    single    0.930  0.020  1.080
 RNR  C8   H8    single    0.930  0.020  1.080
 RNR  C10  H10   single    0.930  0.020  1.080
 RNR  C11  H11   single    0.930  0.020  1.080
 RNR  C13  H13   single    0.930  0.020  1.080
 RNR  N15  HN15  single    0.860  0.020  1.020
 RNR  C18  H18   single    0.970  0.020  1.090
 RNR  C18  H18A  single    0.970  0.020  1.090
 RNR  C19  H19   single    0.970  0.020  1.090
 RNR  C19  H19A  single    0.970  0.020  1.090
 RNR  C21  H21   single    0.970  0.020  1.090
 RNR  C21  H21A  single    0.970  0.020  1.090
 RNR  C22  H22   single    0.970  0.020  1.090
 RNR  C24  H24   single    0.970  0.020  1.090
 RNR  C24  H24A  single    0.970  0.020  1.090
 RNR  C25  H25   single    0.970  0.020  1.090
 RNR  C25  H25A  single    0.970  0.020  1.090
 RNR  N26  HN26  single    0.860  0.020  1.020
 RNR  C29  H29   single    0.970  0.020  1.090
 RNR  C29  H29A  single    0.970  0.020  1.090
 RNR  C30  H30   single    0.970  0.020  1.090
 RNR  C30  H30A  single    0.970  0.020  1.090
 RNR  C32  H32   single    0.970  0.020  1.090
 RNR  C32  H32A  single    0.970  0.020  1.090
 RNR  C33  H33   single    0.970  0.020  1.090
 RNR  C35  H35   single    0.970  0.020  1.090
 RNR  C35  H35A  single    0.970  0.020  1.090
 RNR  C36  H36   single    0.970  0.020  1.090
 RNR  C36  H36A  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
 RNR  C14   N1   C2   118.74  3.000
 RNR  C7    C2   C3   118.51  3.000
 RNR  C7    C2   N1   122.77  3.000
 RNR  C3    C2   N1   118.72  3.000
 RNR  H3    C3   C4   120.66  3.000
 RNR  H3    C3   C2   117.90  3.000
 RNR  C4    C3   C2   121.43  3.000
 RNR  N26   C4   C5   122.70  3.000
 RNR  N26   C4   C3   117.46  3.000
 RNR  C5    C4   C3   119.82  3.000
 RNR  H5    C5   C6   119.60  3.000
 RNR  H5    C5   C4   120.55  3.000
 RNR  C6    C5   C4   119.85  3.000
 RNR  H6    C6   C7   118.80  3.000
 RNR  H6    C6   C5   119.53  3.000
 RNR  C7    C6   C5   121.67  3.000
 RNR  C8    C7   C6   123.25  3.000
 RNR  C8    C7   C2   118.05  3.000
 RNR  C6    C7   C2   118.70  3.000
 RNR  H8    C8   C9   120.18  3.000
 RNR  H8    C8   C7   120.19  3.000
 RNR  C9    C8   C7   119.64  3.000
 RNR  C14   C9   C10  118.69  3.000
 RNR  C14   C9   C8   118.04  3.000
 RNR  C10   C9   C8   123.27  3.000
 RNR  H10   C10  C11  119.51  3.000
 RNR  H10   C10  C9   118.78  3.000
 RNR  C11   C10  C9   121.71  3.000
 RNR  H11   C11  C12  120.39  3.000
 RNR  H11   C11  C10  119.81  3.000
 RNR  C12   C11  C10  119.80  3.000
 RNR  N15   C12  C13  117.16  3.000
 RNR  N15   C12  C11  123.00  3.000
 RNR  C13   C12  C11  119.84  3.000
 RNR  H13   C13  C14  117.88  3.000
 RNR  H13   C13  C12  120.67  3.000
 RNR  C14   C13  C12  121.45  3.000
 RNR  C13   C14  C9   118.51  3.000
 RNR  C13   C14  N1   118.72  3.000
 RNR  C9    C14  N1   122.77  3.000
 RNR  HN15  N15  C16  115.46  3.000
 RNR  HN15  N15  C12  114.13  3.000
 RNR  C16   N15  C12  130.40  3.000
 RNR  C18   C16  O17  122.39  3.000
 RNR  C18   C16  N15  113.49  3.000
 RNR  O17   C16  N15  124.10  3.000
 RNR  H18A  C18  H18  106.25  3.000
 RNR  H18A  C18  C19  109.02  3.000
 RNR  H18   C18  C19  110.96  3.000
 RNR  H18A  C18  C16  107.43  3.000
 RNR  H18   C18  C16  110.40  3.000
 RNR  C19   C18  C16  112.52  3.000
 RNR  H19A  C19  H19  106.77  3.000
 RNR  H19A  C19  N20  111.49  3.000
 RNR  H19   C19  N20  108.30  3.000
 RNR  H19A  C19  C18  109.75  3.000
 RNR  H19   C19  C18  109.05  3.000
 RNR  N20   C19  C18  111.34  3.000
 RNR  C25   N20  C21  105.36  3.000
 RNR  C25   N20  C19  114.91  3.000
 RNR  C21   N20  C19  113.98  3.000
 RNR  H21A  C21  H21  107.61  3.000
 RNR  H21A  C21  C22  108.60  3.000
 RNR  H21   C21  C22  113.19  3.000
 RNR  H21A  C21  N20  112.80  3.000
 RNR  H21   C21  N20  111.90  3.000
 RNR  C22   C21  N20  102.77  3.000
 RNR  H22   C22  C24  113.70  3.000
 RNR  H22   C22  F23  107.10  3.000
 RNR  C24   C22  F23  110.04  3.000
 RNR  H22   C22  C21  113.29  3.000
 RNR  C24   C22  C21  103.32  3.000
 RNR  F23   C22  C21  109.34  3.000
 RNR  H24A  C24  H24  106.97  3.000
 RNR  H24A  C24  C25  110.90  3.000
 RNR  H24   C24  C25  112.96  3.000
 RNR  H24A  C24  C22  110.29  3.000
 RNR  H24   C24  C22  110.73  3.000
 RNR  C25   C24  C22  105.03  3.000
 RNR  H25A  C25  H25  107.24  3.000
 RNR  H25A  C25  C24  112.56  3.000
 RNR  H25   C25  C24  109.97  3.000
 RNR  H25A  C25  N20  111.30  3.000
 RNR  H25   C25  N20  111.28  3.000
 RNR  C24   C25  N20  104.54  3.000
 RNR  HN26  N26  C27  115.73  3.000
 RNR  HN26  N26  C4   114.51  3.000
 RNR  C27   N26  C4   129.57  3.000
 RNR  C29   C27  O28  122.41  3.000
 RNR  C29   C27  N26  113.74  3.000
 RNR  O28   C27  N26  123.85  3.000
 RNR  H29A  C29  H29  106.30  3.000
 RNR  H29A  C29  C30  109.62  3.000
 RNR  H29   C29  C30  110.62  3.000
 RNR  H29A  C29  C27  111.09  3.000
 RNR  H29   C29  C27  106.92  3.000
 RNR  C30   C29  C27  112.10  3.000
 RNR  H30A  C30  H30  106.89  3.000
 RNR  H30A  C30  N31  111.26  3.000
 RNR  H30   C30  N31  108.13  3.000
 RNR  H30A  C30  C29  109.81  3.000
 RNR  H30   C30  C29  108.99  3.000
 RNR  N31   C30  C29  111.60  3.000
 RNR  C36   N31  C32  104.76  3.000
 RNR  C36   N31  C30  114.59  3.000
 RNR  C32   N31  C30  113.20  3.000
 RNR  H32A  C32  H32  107.53  3.000
 RNR  H32A  C32  C33  108.69  3.000
 RNR  H32   C32  C33  113.08  3.000
 RNR  H32A  C32  N31  112.33  3.000
 RNR  H32   C32  N31  112.11  3.000
 RNR  C33   C32  N31  103.12  3.000
 RNR  H33   C33  C35  113.63  3.000
 RNR  H33   C33  F34  106.98  3.000
 RNR  C35   C33  F34  110.05  3.000
 RNR  H33   C33  C32  113.06  3.000
 RNR  C35   C33  C32  103.57  3.000
 RNR  F34   C33  C32  109.53  3.000
 RNR  H35A  C35  H35  106.96  3.000
 RNR  H35A  C35  C36  111.09  3.000
 RNR  H35   C35  C36  112.68  3.000
 RNR  H35A  C35  C33  110.88  3.000
 RNR  H35   C35  C33  110.31  3.000
 RNR  C36   C35  C33  104.97  3.000
 RNR  H36A  C36  H36  107.27  3.000
 RNR  H36A  C36  C35  112.67  3.000
 RNR  H36   C36  C35  109.96  3.000
 RNR  H36A  C36  N31  111.47  3.000
 RNR  H36   C36  N31  111.14  3.000
 RNR  C35   C36  N31  104.39  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
 RNR  CONST_01  C4    C3   C2   N1    180.00   0.0  0
 RNR  CONST_02  C6    C7   C2   N1    180.00   0.0  0
 RNR  CONST_03  C8    C7   C2   N1      0.00   0.0  0
 RNR  CONST_04  C8    C9   C14  N1      0.00   0.0  0
 RNR  CONST_05  C10   C9   C14  N1    180.00   0.0  0
 RNR  CONST_06  C12   C13  C14  N1    180.00   0.0  0
 RNR  CONST_07  C9    C14  N1   C2      0.00   0.0  0
 RNR  CONST_08  C13   C14  N1   C2    180.00   0.0  0
 RNR  CONST_09  C5    C4   C3   C2      0.00   0.0  0
 RNR  CONST_10  C5    C6   C7   C2      0.00   0.0  0
 RNR  CONST_11  C9    C8   C7   C2      0.00   0.0  0
 RNR  CONST_12  C14   N1   C2   C3    180.00   0.0  0
 RNR  CONST_13  C6    C7   C2   C3      0.00   0.0  0
 RNR  CONST_14  C8    C7   C2   C3    180.00   0.0  0
 RNR  CONST_15  C6    C5   C4   C3      0.00   0.0  0
 RNR  CONST_16  C7    C2   C3   C4      0.00   0.0  0
 RNR  CONST_17  C7    C6   C5   C4      0.00   0.0  0
 RNR  CONST_18  C8    C7   C6   C5    180.00   0.0  0
 RNR  CONST_19  C9    C8   C7   C6    180.00   0.0  0
 RNR  CONST_20  C14   N1   C2   C7      0.00   0.0  0
 RNR  CONST_21  C10   C9   C8   C7    180.00   0.0  0
 RNR  CONST_22  C14   C9   C8   C7      0.00   0.0  0
 RNR  CONST_23  C11   C10  C9   C8    180.00   0.0  0
 RNR  CONST_24  C13   C14  C9   C8    180.00   0.0  0
 RNR  CONST_25  C12   C11  C10  C9      0.00   0.0  0
 RNR  CONST_26  C12   C13  C14  C9      0.00   0.0  0
 RNR  CONST_27  C13   C14  C9   C10     0.00   0.0  0
 RNR  CONST_28  C13   C12  C11  C10     0.00   0.0  0
 RNR  CONST_29  C14   C9   C10  C11     0.00   0.0  0
 RNR  CONST_30  C14   C13  C12  C11     0.00   0.0  0
 RNR  CONST_31  N26   C4   C3   C2    180.00   0.0  0
 RNR  CONST_32  N26   C4   C5   C6    180.00   0.0  0
 RNR  CONST_33  N15   C12  C11  C10   180.00   0.0  0
 RNR  CONST_34  N15   C12  C13  C14   180.00   0.0  0
 RNR  CONST_35  H3    C3   C2   N1      0.00   0.0  0
 RNR  CONST_36  H13   C13  C14  N1      0.00   0.0  0
 RNR  CONST_37  H6    C6   C7   C2    180.00   0.0  0
 RNR  CONST_38  H8    C8   C7   C2    180.00   0.0  0
 RNR  CONST_39  H5    C5   C4   C3    180.00   0.0  0
 RNR  CONST_40  H10   C10  C9   C8      0.00   0.0  0
 RNR  CONST_41  H11   C11  C10  C9    180.00   0.0  0
 RNR  CONST_42  C27   N26  C4   C3    180.00   0.0  0
 RNR  CONST_44  C16   N15  C12  C11     0.00   0.0  0
 RNR  CONST_45  C16   N15  C12  C13   180.00   0.0  0
 RNR  CONST_46  HN26  N26  C4   C3      0.00   0.0  0
 RNR  CONST_47  HN15  N15  C12  C11   180.00   0.0  0
 RNR  CONST_48  O28   C27  N26  C4      0.00   0.0  0
 RNR  CONST_49  C29   C27  N26  C4    180.00   0.0  0
 RNR  CONST_50  O17   C16  N15  C12     0.00   0.0  0
 RNR  CONST_51  C18   C16  N15  C12   180.00   0.0  0
 RNR  Var_01    C22   C24  C25  N20     9.83  30.0  1
 RNR  Var_02    C24   C25  N20  C21   -33.86  30.0  1
 RNR  Var_03    C25   N20  C21  C22    44.74  30.0  1
 RNR  Var_04    C33   C35  C36  N31    13.88  30.0  1
 RNR  Var_05    C35   C36  N31  C32   -36.57  30.0  1
 RNR  Var_06    C36   N31  C32  C33    45.07  30.0  1
 RNR  Var_07    C21   N20  C19  C18   169.36  30.0  3
 RNR  Var_08    C32   N31  C30  C29   172.22  30.0  3
 RNR  Var_09    N20   C19  C18  C16  -174.72  30.0  3
 RNR  Var_10    N31   C30  C29  C27  -176.48  30.0  3
 RNR  Var_11    C19   C18  C16  N15  -148.89  30.0  3
 RNR  Var_12    C30   C29  C27  N26   150.83  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
 RNR  chir_01  C22  C21  F23  C24  positiv
 RNR  chir_02  C33  C32  F34  C35  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
 RNR  plan-1  C12   0.020
 RNR  plan-1  N15   0.020
 RNR  plan-1  C16   0.020
 RNR  plan-1  O17   0.020
 RNR  plan-1  C18   0.020
 RNR  plan-1  HN15  0.020
 RNR  plan-2  N1    0.020
 RNR  plan-2  C2    0.020
 RNR  plan-2  C3    0.020
 RNR  plan-2  C4    0.020
 RNR  plan-2  C5    0.020
 RNR  plan-2  C6    0.020
 RNR  plan-2  C7    0.020
 RNR  plan-2  C8    0.020
 RNR  plan-2  C9    0.020
 RNR  plan-2  C10   0.020
 RNR  plan-2  C11   0.020
 RNR  plan-2  C12   0.020
 RNR  plan-2  C13   0.020
 RNR  plan-2  C14   0.020
 RNR  plan-2  N15   0.020
 RNR  plan-2  N26   0.020
 RNR  plan-2  H3    0.020
 RNR  plan-2  H5    0.020
 RNR  plan-2  H6    0.020
 RNR  plan-2  H8    0.020
 RNR  plan-2  H10   0.020
 RNR  plan-2  H11   0.020
 RNR  plan-2  H13   0.020
 RNR  plan-3  C4    0.020
 RNR  plan-3  N26   0.020
 RNR  plan-3  C27   0.020
 RNR  plan-3  O28   0.020
 RNR  plan-3  C29   0.020
 RNR  plan-3  HN26  0.020

