# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:09:07 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(N)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
 A8U  A8U  'propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate'  ligand  67  35  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_A8U
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
 A8U  CAA  C  CH1   0  -0.095   3.5769  -0.3987  -1.1334
 A8U  CAC  C  CH2   0  -0.343   4.6754  -1.5356   0.6687
 A8U  CAD  C  CH2   0  -0.317   4.4002  -0.3675   1.6080
 A8U  CAF  C  CH2   0  -0.289   3.2994   0.8055  -0.2300
 A8U  CAI  C  CR6   0  -0.099   0.9601   1.2138   1.4043
 A8U  CAJ  C  CR16  0  -0.327  -0.2481   0.6073   1.1821
 A8U  CAK  C  CR66  0   0.228  -1.3645   1.3677   0.7689
 A8U  CAL  C  CR66  0   0.080  -1.2272   2.7685   0.6269
 A8U  CAM  C  CR16  0  -0.306   0.0205   3.3743   0.8848
 A8U  CAN  C  CR16  0  -0.249   1.0948   2.6141   1.2566
 A8U  CAP  C  CR6   0   0.224  -3.5805   1.4082   0.1513
 A8U  CAQ  C  CR16  0  -0.331  -3.5415   2.8211  -0.0016
 A8U  CAR  C  CR16  0  -0.181  -2.3762   3.4879   0.2320
 A8U  CAT  C  CH3   0  -0.669   3.4434  -0.0497  -2.6056
 A8U  CAX  C  CH2   0  -0.143   8.3675  -0.9078  -0.8968
 A8U  CAY  C  CH2   0  -0.468   9.3211  -1.6848  -0.0140
 A8U  CAZ  C  CH3   0  -0.673  10.7673  -1.3613  -0.3663
 A8U  CBA  C  CR6   0   0.044  -4.8212   0.6435  -0.0930
 A8U  CBB  C  CR16  0  -0.311  -5.9045   1.1825  -0.7818
 A8U  CBC  C  CR16  0  -0.313  -7.0579   0.4422  -0.9986
 A8U  CBD  C  CR6   0   0.201  -7.1797  -0.8657  -0.5361
 A8U  CBE  C  CR16  0  -0.349  -6.0854  -1.4055   0.1493
 A8U  CBF  C  CR16  0  -0.262  -4.9351  -0.6727   0.3638
 A8U  CBG  C  CT    0   0.047  -8.4343  -1.6487  -0.7675
 A8U  CBH  C  CH2   0  -0.475  -8.3060  -3.1341  -0.9958
 A8U  CBI  C  CH2   0  -0.476  -8.8551  -2.6324   0.2963
 A8U  NAB  N  NT    0  -0.494   4.8188  -1.0461  -0.6984
 A8U  NAE  N  NT    0  -0.455   3.2363   0.3849   1.1624
 A8U  NAO  N  N     0  -0.471  -2.5261   0.7255   0.5272
 A8U  NBJ  N  NH2   0  -0.808  -9.5198  -1.0297  -1.4655
 A8U  OAH  O  O     0  -0.480   1.9903  -0.2210   2.9573
 A8U  OAV  O  O2    0  -0.482   7.0325  -1.2337  -0.5015
 A8U  OAW  O  O     0  -0.506   6.2199   0.0655  -2.1300
 A8U  H1   H  HCH1  0   0.257   2.7993  -1.1405  -0.9227
 A8U  H2   H  HCH2  0   0.283   5.5595  -2.0758   0.9913
 A8U  H3   H  HCH2  0   0.261   3.8385  -2.2373   0.6921
 A8U  H4   H  HCH2  0   0.276   4.2375  -0.7249   2.6211
 A8U  H5   H  HCH2  0   0.257   5.2661   0.3021   1.6248
 A8U  H6   H  HCH2  0   0.257   4.0873   1.5551  -0.3552
 A8U  H7   H  HCH2  0   0.276   2.3603   1.2647  -0.5282
 A8U  H8   H  HCR6  0   0.266  -0.3698  -0.4623   1.3009
 A8U  H9   H  HCR6  0   0.267   0.1197   4.4479   0.7831
 A8U  H10  H  HCR6  0   0.271   2.0510   3.0851   1.4468
 A8U  H11  H  HCR6  0   0.272  -4.4267   3.3716  -0.2859
 A8U  H12  H  HCR6  0   0.274  -2.3258   4.5643   0.1241
 A8U  H13  H  HCH3  0   0.239   4.0063   0.8328  -2.8949
 A8U  H14  H  HCH3  0   0.242   3.7515  -0.8816  -3.2372
 A8U  H15  H  HCH3  0   0.236   2.3885   0.1416  -2.8051
 A8U  H16  H  HCH2  0   0.225   8.5358   0.1671  -0.7882
 A8U  H17  H  HCH2  0   0.225   8.5235  -1.1667  -1.9469
 A8U  H18  H  HCH2  0   0.232   9.1332  -1.4415   1.0344
 A8U  H19  H  HCH2  0   0.231   9.1416  -2.7563  -0.1318
 A8U  H20  H  HCH3  0   0.225  10.9902  -1.6106  -1.4046
 A8U  H21  H  HCH3  0   0.225  10.9829  -0.3010  -0.2254
 A8U  H22  H  HCH3  0   0.239  11.4564  -1.9234   0.2629
 A8U  H23  H  HCR6  0   0.252  -5.8647   2.1883  -1.1787
 A8U  H24  H  HCR6  0   0.241  -7.8692   0.9071  -1.5419
 A8U  H25  H  HCR6  0   0.248  -6.1222  -2.4190   0.5291
 A8U  H26  H  HCR6  0   0.253  -4.1104  -1.1232   0.8991
 A8U  H27  H  HCH2  0   0.262  -8.9934  -3.5731  -1.7072
 A8U  H28  H  HCH2  0   0.254  -7.3128  -3.5656  -1.0054
 A8U  H29  H  HCH2  0   0.254  -8.2462  -2.7150   1.1880
 A8U  H30  H  HCH2  0   0.262  -9.9196  -2.7255   0.4681
 A8U  H31  H  HNH2  0   0.352  -9.8319  -0.1956  -0.9838
 A8U  H32  H  HNH2  0   0.352  -9.2427  -0.7498  -2.3982
 A8U  CAG  C  C     0   0.525   2.1067   0.3866   1.9025
 A8U  CAU  C  C     0   0.759   6.0338  -0.6665  -1.1804

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
 A8U  CAR  CAQ  aromatic  1.363  0.020  1.363
 A8U  CAR  CAL  aromatic  1.412  0.020  1.412
 A8U  CAQ  CAP  aromatic  1.422  0.020  1.422
 A8U  CAM  CAL  aromatic  1.411  0.020  1.411
 A8U  CAM  CAN  aromatic  1.368  0.020  1.368
 A8U  CAL  CAK  aromatic  1.415  0.020  1.415
 A8U  CBB  CBC  aromatic  1.388  0.020  1.388
 A8U  CBB  CBA  aromatic  1.392  0.020  1.392
 A8U  CAT  CAA  single    1.519  0.020  1.519
 A8U  CAP  CBA  single    1.478  0.020  1.478
 A8U  CAP  NAO  aromatic  1.311  0.020  1.311
 A8U  CAN  CAI  aromatic  1.414  0.020  1.414
 A8U  CBC  CBD  aromatic  1.393  0.020  1.393
 A8U  CBA  CBF  aromatic  1.398  0.020  1.398
 A8U  CAK  NAO  aromatic  1.349  0.020  1.349
 A8U  CAK  CAJ  aromatic  1.413  0.020  1.413
 A8U  CAA  CAF  single    1.531  0.020  1.531
 A8U  CAA  NAB  single    1.467  0.020  1.467
 A8U  NBJ  CBG  single    1.431  0.020  1.431
 A8U  CAI  CAJ  aromatic  1.370  0.020  1.370
 A8U  CAI  CAG  single    1.499  0.020  1.499
 A8U  CBD  CBG  single    1.497  0.020  1.497
 A8U  CBD  CBE  aromatic  1.400  0.020  1.400
 A8U  OAW  CAU  double    1.213  0.020  1.213
 A8U  CBF  CBE  aromatic  1.381  0.020  1.381
 A8U  CAF  NAE  single    1.456  0.020  1.456
 A8U  CBG  CBH  single    1.508  0.020  1.508
 A8U  CBG  CBI  single    1.509  0.020  1.509
 A8U  CAY  CAZ  single    1.523  0.020  1.523
 A8U  CAY  CAX  single    1.514  0.020  1.514
 A8U  NAB  CAU  single    1.361  0.020  1.361
 A8U  NAB  CAC  single    1.459  0.020  1.459
 A8U  CAU  OAV  single    1.334  0.020  1.334
 A8U  NAE  CAG  single    1.350  0.020  1.350
 A8U  NAE  CAD  single    1.456  0.020  1.456
 A8U  CAG  OAH  double    1.223  0.020  1.223
 A8U  CAC  CAD  single    1.524  0.020  1.524
 A8U  CBH  CBI  single    1.491  0.020  1.491
 A8U  CAX  OAV  single    1.430  0.020  1.430
 A8U  CAA  H1   single    0.970  0.020  1.090
 A8U  CAC  H2   single    0.970  0.020  1.090
 A8U  CAC  H3   single    0.970  0.020  1.090
 A8U  CAD  H4   single    0.970  0.020  1.090
 A8U  CAD  H5   single    0.970  0.020  1.090
 A8U  CAF  H6   single    0.970  0.020  1.090
 A8U  CAF  H7   single    0.970  0.020  1.090
 A8U  CAJ  H8   single    0.930  0.020  1.080
 A8U  CAM  H9   single    0.930  0.020  1.080
 A8U  CAN  H10  single    0.930  0.020  1.080
 A8U  CAQ  H11  single    0.930  0.020  1.080
 A8U  CAR  H12  single    0.930  0.020  1.080
 A8U  CAT  H13  single    0.970  0.020  1.090
 A8U  CAT  H14  single    0.970  0.020  1.090
 A8U  CAT  H15  single    0.970  0.020  1.090
 A8U  CAX  H16  single    0.970  0.020  1.090
 A8U  CAX  H17  single    0.970  0.020  1.090
 A8U  CAY  H18  single    0.970  0.020  1.090
 A8U  CAY  H19  single    0.970  0.020  1.090
 A8U  CAZ  H20  single    0.970  0.020  1.090
 A8U  CAZ  H21  single    0.970  0.020  1.090
 A8U  CAZ  H22  single    0.970  0.020  1.090
 A8U  CBB  H23  single    0.930  0.020  1.080
 A8U  CBC  H24  single    0.930  0.020  1.080
 A8U  CBE  H25  single    0.930  0.020  1.080
 A8U  CBF  H26  single    0.930  0.020  1.080
 A8U  CBH  H27  single    0.970  0.020  1.090
 A8U  CBH  H28  single    0.970  0.020  1.090
 A8U  CBI  H29  single    0.970  0.020  1.090
 A8U  CBI  H30  single    0.970  0.020  1.090
 A8U  NBJ  H31  single    0.890  0.020  1.040
 A8U  NBJ  H32  single    0.890  0.020  1.040

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
 A8U  H1   CAA  NAB  104.19  3.000
 A8U  H1   CAA  CAT  106.24  3.000
 A8U  NAB  CAA  CAT  117.61  3.000
 A8U  H1   CAA  CAF  106.89  3.000
 A8U  NAB  CAA  CAF  109.01  3.000
 A8U  CAT  CAA  CAF  112.04  3.000
 A8U  H3   CAC  H2   107.34  3.000
 A8U  H3   CAC  NAB  108.11  3.000
 A8U  H2   CAC  NAB  111.44  3.000
 A8U  H3   CAC  CAD  109.93  3.000
 A8U  H2   CAC  CAD  110.21  3.000
 A8U  NAB  CAC  CAD  109.76  3.000
 A8U  H5   CAD  H4   107.78  3.000
 A8U  H5   CAD  NAE  108.72  3.000
 A8U  H4   CAD  NAE  109.62  3.000
 A8U  H5   CAD  CAC  109.60  3.000
 A8U  H4   CAD  CAC  110.46  3.000
 A8U  NAE  CAD  CAC  110.60  3.000
 A8U  H7   CAF  H6   107.53  3.000
 A8U  H7   CAF  NAE  110.30  3.000
 A8U  H6   CAF  NAE  109.78  3.000
 A8U  H7   CAF  CAA  109.09  3.000
 A8U  H6   CAF  CAA  109.92  3.000
 A8U  NAE  CAF  CAA  110.18  3.000
 A8U  CAN  CAI  CAJ  120.35  3.000
 A8U  CAJ  CAI  CAG  118.96  3.000
 A8U  CAN  CAI  CAG  120.54  3.000
 A8U  H8   CAJ  CAK  118.36  3.000
 A8U  H8   CAJ  CAI  121.23  3.000
 A8U  CAK  CAJ  CAI  120.40  3.000
 A8U  NAO  CAK  CAL  122.47  3.000
 A8U  NAO  CAK  CAJ  118.47  3.000
 A8U  CAL  CAK  CAJ  119.06  3.000
 A8U  CAR  CAL  CAM  123.51  3.000
 A8U  CAM  CAL  CAK  119.51  3.000
 A8U  CAR  CAL  CAK  116.98  3.000
 A8U  H9   CAM  CAN  120.31  3.000
 A8U  H9   CAM  CAL  119.31  3.000
 A8U  CAN  CAM  CAL  120.38  3.000
 A8U  H10  CAN  CAM  119.98  3.000
 A8U  H10  CAN  CAI  119.76  3.000
 A8U  CAM  CAN  CAI  120.26  3.000
 A8U  NAO  CAP  CBA  116.94  3.000
 A8U  NAO  CAP  CAQ  121.76  3.000
 A8U  CBA  CAP  CAQ  121.30  3.000
 A8U  H11  CAQ  CAR  119.76  3.000
 A8U  H11  CAQ  CAP  120.81  3.000
 A8U  CAR  CAQ  CAP  119.43  3.000
 A8U  H12  CAR  CAQ  120.60  3.000
 A8U  H12  CAR  CAL  119.76  3.000
 A8U  CAQ  CAR  CAL  119.64  3.000
 A8U  H15  CAT  H14  107.55  3.000
 A8U  H15  CAT  H13  108.07  3.000
 A8U  H14  CAT  H13  108.64  3.000
 A8U  H15  CAT  CAA  107.62  3.000
 A8U  H14  CAT  CAA  111.21  3.000
 A8U  H13  CAT  CAA  113.54  3.000
 A8U  H17  CAX  H16  107.84  3.000
 A8U  H17  CAX  OAV  110.18  3.000
 A8U  H16  CAX  OAV  109.90  3.000
 A8U  H17  CAX  CAY  110.41  3.000
 A8U  H16  CAX  CAY  110.46  3.000
 A8U  OAV  CAX  CAY  108.05  3.000
 A8U  H19  CAY  H18  107.07  3.000
 A8U  H19  CAY  CAZ  109.83  3.000
 A8U  H18  CAY  CAZ  109.75  3.000
 A8U  H19  CAY  CAX  109.69  3.000
 A8U  H18  CAY  CAX  109.69  3.000
 A8U  CAZ  CAY  CAX  110.74  3.000
 A8U  H22  CAZ  H21  107.57  3.000
 A8U  H22  CAZ  H20  107.61  3.000
 A8U  H21  CAZ  H20  107.74  3.000
 A8U  H22  CAZ  CAY  110.94  3.000
 A8U  H21  CAZ  CAY  111.36  3.000
 A8U  H20  CAZ  CAY  111.45  3.000
 A8U  CBF  CBA  CBB  117.56  3.000
 A8U  CBF  CBA  CAP  120.11  3.000
 A8U  CBB  CBA  CAP  122.33  3.000
 A8U  H23  CBB  CBC  117.98  3.000
 A8U  H23  CBB  CBA  120.84  3.000
 A8U  CBC  CBB  CBA  121.17  3.000
 A8U  H24  CBC  CBD  120.33  3.000
 A8U  H24  CBC  CBB  118.21  3.000
 A8U  CBD  CBC  CBB  121.46  3.000
 A8U  CBG  CBD  CBE  121.96  3.000
 A8U  CBE  CBD  CBC  117.16  3.000
 A8U  CBG  CBD  CBC  120.88  3.000
 A8U  H25  CBE  CBF  118.07  3.000
 A8U  H25  CBE  CBD  120.41  3.000
 A8U  CBF  CBE  CBD  121.53  3.000
 A8U  H26  CBF  CBE  119.42  3.000
 A8U  H26  CBF  CBA  119.46  3.000
 A8U  CBE  CBF  CBA  121.12  3.000
 A8U  NBJ  CBG  CBI  114.47  3.000
 A8U  CBI  CBG  CBH   59.23  3.000
 A8U  NBJ  CBG  CBH  114.62  3.000
 A8U  CBI  CBG  CBD  117.77  3.000
 A8U  CBH  CBG  CBD  117.86  3.000
 A8U  NBJ  CBG  CBD  119.00  3.000
 A8U  H28  CBH  H27  114.53  3.000
 A8U  H28  CBH  CBI  118.66  3.000
 A8U  H27  CBH  CBI  118.18  3.000
 A8U  H28  CBH  CBG  118.15  3.000
 A8U  H27  CBH  CBG  116.42  3.000
 A8U  CBI  CBH  CBG   60.40  3.000
 A8U  H30  CBI  H29  114.57  3.000
 A8U  H30  CBI  CBH  118.09  3.000
 A8U  H29  CBI  CBH  118.74  3.000
 A8U  H30  CBI  CBG  116.26  3.000
 A8U  H29  CBI  CBG  118.26  3.000
 A8U  CBH  CBI  CBG   60.37  3.000
 A8U  CAU  NAB  CAC  120.87  3.000
 A8U  CAC  NAB  CAA  110.05  3.000
 A8U  CAU  NAB  CAA  121.86  3.000
 A8U  CAG  NAE  CAF  124.06  3.000
 A8U  CAG  NAE  CAD  120.11  3.000
 A8U  CAF  NAE  CAD  114.04  3.000
 A8U  CAP  NAO  CAK  119.73  3.000
 A8U  H32  NBJ  H31  107.15  3.000
 A8U  H32  NBJ  CBG  111.18  3.000
 A8U  H31  NBJ  CBG  110.98  3.000
 A8U  CAX  OAV  CAU  117.47  3.000
 A8U  OAH  CAG  NAE  123.48  3.000
 A8U  OAH  CAG  CAI  119.21  3.000
 A8U  NAE  CAG  CAI  117.28  3.000
 A8U  OAW  CAU  OAV  122.68  3.000
 A8U  OAV  CAU  NAB  111.68  3.000
 A8U  OAW  CAU  NAB  125.61  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
 A8U  CONST_01  CAL  CAM  CAN  CAI     0.00   0.0  0
 A8U  CONST_02  CAL  CAK  CAJ  CAI     0.00   0.0  0
 A8U  CONST_03  NAO  CAK  CAJ  CAI   180.00   0.0  0
 A8U  CONST_04  CAR  CAL  CAK  CAJ   180.00   0.0  0
 A8U  CONST_05  CAM  CAL  CAK  CAJ     0.00   0.0  0
 A8U  CONST_06  CAP  NAO  CAK  CAJ   180.00   0.0  0
 A8U  CONST_07  CAM  CAN  CAI  CAJ     0.00   0.0  0
 A8U  CONST_08  CAQ  CAR  CAL  CAK     0.00   0.0  0
 A8U  CONST_09  CAN  CAM  CAL  CAK     0.00   0.0  0
 A8U  CONST_10  CAQ  CAP  NAO  CAK     0.00   0.0  0
 A8U  CONST_11  CBA  CAP  NAO  CAK   180.00   0.0  0
 A8U  CONST_12  CAN  CAI  CAJ  CAK     0.00   0.0  0
 A8U  CONST_13  CAP  CAQ  CAR  CAL     0.00   0.0  0
 A8U  CONST_14  CAP  NAO  CAK  CAL     0.00   0.0  0
 A8U  CONST_15  CAQ  CAR  CAL  CAM   180.00   0.0  0
 A8U  CONST_16  NAO  CAK  CAL  CAM   180.00   0.0  0
 A8U  CONST_17  CAR  CAL  CAM  CAN   180.00   0.0  0
 A8U  CONST_18  CBC  CBB  CBA  CAP   180.00   0.0  0
 A8U  CONST_19  CBE  CBF  CBA  CAP   180.00   0.0  0
 A8U  CONST_22  CBA  CAP  CAQ  CAR   180.00   0.0  0
 A8U  CONST_23  NAO  CAP  CAQ  CAR     0.00   0.0  0
 A8U  CONST_24  NAO  CAK  CAL  CAR     0.00   0.0  0
 A8U  CONST_25  CBD  CBC  CBB  CBA     0.00   0.0  0
 A8U  CONST_26  CBD  CBE  CBF  CBA     0.00   0.0  0
 A8U  CONST_27  CBE  CBD  CBC  CBB     0.00   0.0  0
 A8U  CONST_29  CBE  CBF  CBA  CBB     0.00   0.0  0
 A8U  CONST_30  CBF  CBA  CBB  CBC     0.00   0.0  0
 A8U  CONST_31  CBF  CBE  CBD  CBC     0.00   0.0  0
 A8U  CONST_32  NAO  CAP  CBA  CBF     0.00   0.0  0
 A8U  CONST_33  CBG  CBD  CBC  CBB   180.00   0.0  0
 A8U  CONST_34  CBG  CBD  CBE  CBF   180.00   0.0  0
 A8U  CONST_35  CAM  CAN  CAI  CAG   180.00   0.0  0
 A8U  CONST_36  CAK  CAJ  CAI  CAG   180.00   0.0  0
 A8U  CONST_37  CAI  CAG  NAE  CAD   180.00   0.0  0
 A8U  CONST_39  H9   CAM  CAN  CAI   180.00   0.0  0
 A8U  CONST_40  H10  CAN  CAI  CAJ   180.00   0.0  0
 A8U  CONST_41  H12  CAR  CAL  CAK   180.00   0.0  0
 A8U  CONST_42  H11  CAQ  CAR  CAL   180.00   0.0  0
 A8U  CONST_43  H8   CAJ  CAK  CAL   180.00   0.0  0
 A8U  CONST_44  H23  CBB  CBA  CAP     0.00   0.0  0
 A8U  CONST_45  H26  CBF  CBA  CAP     0.00   0.0  0
 A8U  CONST_46  H24  CBC  CBB  CBA   180.00   0.0  0
 A8U  CONST_47  H25  CBE  CBF  CBA   180.00   0.0  0
 A8U  CONST_48  OAH  CAG  NAE  CAD     0.00   0.0  0
 A8U  Var_01    CAD  NAE  CAF  CAA    53.38  30.0  1
 A8U  Var_02    CAD  CAC  NAB  CAA   -61.32  30.0  1
 A8U  Var_03    CAF  NAE  CAD  CAC   -52.61  30.0  1
 A8U  Var_04    CBH  CBG  CBD  CBC   145.77  30.0  2
 A8U  Var_05    CBI  CBH  CBG  CBD   107.37  30.0  1
 A8U  Var_06    NAE  CAD  CAC  NAB    55.38  30.0  1
 A8U  Var_07    NAE  CAG  CAI  CAJ   123.23  30.0  2
 A8U  Var_08    OAW  CAU  NAB  CAA   -11.81  30.0  2
 A8U  Var_09    H31  NBJ  CBG  CBD   -59.07  30.0  3
 A8U  Var_10    NAB  CAU  OAV  CAX  -179.35  30.0  1
 A8U  Var_11    CAY  CAX  OAV  CAU  -178.77  30.0  1
 A8U  Var_12    OAV  CAX  CAY  CAZ  -178.90  30.0  3
 A8U  Var_13    H20  CAZ  CAY  CAX   -59.75  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
 A8U  chir_01  CAA  CAT  CAF  NAB  positiv
 A8U  chir_02  CBG  CBD  CBH  CBI  both

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
 A8U  plan-1  CAP  0.020
 A8U  plan-1  CBA  0.020
 A8U  plan-1  CBB  0.020
 A8U  plan-1  CBC  0.020
 A8U  plan-1  CBD  0.020
 A8U  plan-1  CBE  0.020
 A8U  plan-1  CBF  0.020
 A8U  plan-1  CBG  0.020
 A8U  plan-1  H23  0.020
 A8U  plan-1  H24  0.020
 A8U  plan-1  H25  0.020
 A8U  plan-1  H26  0.020
 A8U  plan-2  CAI  0.020
 A8U  plan-2  CAJ  0.020
 A8U  plan-2  CAK  0.020
 A8U  plan-2  CAL  0.020
 A8U  plan-2  CAM  0.020
 A8U  plan-2  CAN  0.020
 A8U  plan-2  CAP  0.020
 A8U  plan-2  CAQ  0.020
 A8U  plan-2  CAR  0.020
 A8U  plan-2  CBA  0.020
 A8U  plan-2  NAO  0.020
 A8U  plan-2  H8   0.020
 A8U  plan-2  H9   0.020
 A8U  plan-2  H10  0.020
 A8U  plan-2  H11  0.020
 A8U  plan-2  H12  0.020
 A8U  plan-2  CAG  0.020
 A8U  plan-3  NAB  0.020
 A8U  plan-3  OAV  0.020
 A8U  plan-3  OAW  0.020
 A8U  plan-3  CAU  0.020
 A8U  plan-4  CAD  0.020
 A8U  plan-4  CAF  0.020
 A8U  plan-4  CAI  0.020
 A8U  plan-4  NAE  0.020
 A8U  plan-4  OAH  0.020
 A8U  plan-4  CAG  0.020

