# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:51:24 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(CCC6CCNCC6)ccc5c4
#
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
 RD0  RD0  1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole  ligand  71  33  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RD0
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
 RD0  CAA  C  CH2   0  -0.455  -5.1572  -0.1939   1.6816
 RD0  CAB  C  CH2   0  -0.424  -6.5295  -0.6644   2.1489
 RD0  CAC  C  CH2   0  -0.431  -7.6319   0.2504   1.6290
 RD0  CAD  C  CH2   0  -0.421  -7.5484   0.4196   0.1170
 RD0  CAE  C  CH2   0  -0.448  -6.1596   0.8756  -0.3129
 RD0  CAF  C  CT    0   0.036  -5.0588  -0.0997   0.1481
 RD0  CAH  C  CH2   0  -0.290  -4.5452  -2.5498   0.0367
 RD0  CAI  C  CH2   0  -0.457  -5.0300  -3.6960  -0.8513
 RD0  CAJ  C  CH2   0  -0.462  -5.4978  -3.0081  -2.1483
 RD0  CAK  C  CH2   0  -0.276  -5.2922  -1.5135  -1.8889
 RD0  CAL  C  CR5   0  -0.155  -3.7077   0.4652  -0.2463
 RD0  CAN  C  CR15  0  -0.036  -3.3947   1.3476  -1.2363
 RD0  CAP  C  CR5   0   0.024  -1.3331   1.0326  -0.5310
 RD0  CAQ  C  CR6   0   0.074   0.1171   1.1885  -0.4304
 RD0  CAR  C  CR16  0  -0.394   0.7380   2.1959  -1.1579
 RD0  CAS  C  CR16  0  -0.342   0.8843   0.3406   0.3972
 RD0  CAT  C  CR16  0  -0.287   2.2491   0.4868   0.5185
 RD0  CAU  C  CR56  0   0.370   2.8602   1.5085  -0.2081
 RD0  CAV  C  CR56  0   0.087   2.1174   2.3645  -1.0544
 RD0  CAW  C  CR15  0  -0.431   3.0503   3.2807  -1.6302
 RD0  CAX  C  CR15  0  -0.021   4.2731   2.9551  -1.1224
 RD0  CBA  C  CH2   0  -0.424   5.7733   0.0077  -0.2859
 RD0  CBB  C  CH1   0  -0.245   6.8317  -0.7479   0.5124
 RD0  CBC  C  CH2   0  -0.410   7.1911  -2.0688  -0.1675
 RD0  CBD  C  CH2   0  -0.293   8.2757  -2.8079   0.6016
 RD0  CBF  C  CH2   0  -0.288   9.1558  -0.7515   1.4748
 RD0  CBG  C  CH2   0  -0.424   8.1053   0.0683   0.7394
 RD0  NAG  N  NT    0  -0.425  -5.3077  -1.4113  -0.4411
 RD0  NAO  N  N     0  -0.408  -2.0791   1.6590  -1.3895
 RD0  NAY  N  NR5   0  -0.524   4.1668   1.8944  -0.2622
 RD0  NBE  N  NH1   0  -0.596   9.4510  -1.9666   0.7370
 RD0  SAM  S  S2    0   0.199  -2.2348   0.0063   0.5346
 RD0  H1   H  HCH2  0   0.240  -4.9538   0.8017   2.0875
 RD0  H2   H  HCH2  0   0.239  -4.3789  -0.8473   2.0862
 RD0  H3   H  HCH2  0   0.223  -6.7064  -1.6881   1.8096
 RD0  H4   H  HCH2  0   0.226  -6.5463  -0.6907   3.2412
 RD0  H5   H  HCH2  0   0.226  -8.6130  -0.1353   1.9163
 RD0  H6   H  HCH2  0   0.207  -7.5334   1.2328   2.1042
 RD0  H7   H  HCH2  0   0.220  -7.7945  -0.5239  -0.3757
 RD0  H8   H  HCH2  0   0.225  -8.2858   1.1520  -0.2206
 RD0  H9   H  HCH2  0   0.240  -6.1316   1.0170  -1.3949
 RD0  H10  H  HCH2  0   0.233  -5.9445   1.8546   0.1266
 RD0  H11  H  HCH2  0   0.235  -4.7323  -2.7399   1.0943
 RD0  H12  H  HCH2  0   0.199  -3.4584  -2.4179  -0.0863
 RD0  H13  H  HCH2  0   0.231  -4.2403  -4.4272  -1.0221
 RD0  H14  H  HCH2  0   0.233  -5.8573  -4.2229  -0.3752
 RD0  H15  H  HCH2  0   0.231  -4.9378  -3.3387  -3.0226
 RD0  H16  H  HCH2  0   0.233  -6.5489  -3.2238  -2.3406
 RD0  H17  H  HCH2  0   0.201  -4.3341  -1.1817  -2.3190
 RD0  H18  H  HCH2  0   0.231  -6.0783  -0.9088  -2.3430
 RD0  H19  H  HCR5  0   0.262  -4.1183   1.8171  -1.8878
 RD0  H20  H  HCR6  0   0.250   0.1494   2.8487  -1.7895
 RD0  H21  H  HCR6  0   0.249   0.4035  -0.4577   0.9492
 RD0  H22  H  HCR6  0   0.267   2.8168  -0.1799   1.1546
 RD0  H23  H  HCR5  0   0.249   2.8406   4.0826  -2.3197
 RD0  H24  H  HCR5  0   0.286   5.2356   3.4088  -1.3022
 RD0  H25  H  HCH2  0   0.255   4.9458   1.0108   1.4418
 RD0  H26  H  HCH2  0   0.267   6.0602   1.9999   0.5243
 RD0  H27  H  HCH2  0   0.236   4.9281  -0.6620  -0.4746
 RD0  H28  H  HCH2  0   0.228   6.1775   0.2864  -1.2646
 RD0  H29  H  HCH1  0   0.213   6.4050  -0.9869   1.4973
 RD0  H30  H  HCH2  0   0.226   6.3038  -2.7020  -0.2501
 RD0  H31  H  HCH2  0   0.211   7.5414  -1.8712  -1.1866
 RD0  H32  H  HCH2  0   0.183   7.8664  -3.1176   1.5779
 RD0  H33  H  HCH2  0   0.229   8.5538  -3.7218   0.0721
 RD0  H34  H  HCH2  0   0.229  10.0747  -0.1717   1.5831
 RD0  H35  H  HCH2  0   0.184   8.7878  -0.9579   2.4945
 RD0  H36  H  HCH2  0   0.212   8.5057   0.3912  -0.2281
 RD0  H37  H  HCH2  0   0.231   7.8934   0.9727   1.3154
 RD0  H39  H  HNH1  0   0.350  10.1789  -2.4809   1.2154
 RD0  CAZ  C  CH2   0  -0.315   5.2687   1.2574   0.4274

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
 RD0  NBE  CBD  single    1.452  0.020  1.452
 RD0  NBE  CBF  single    1.452  0.020  1.452
 RD0  CBD  CBC  single    1.521  0.020  1.521
 RD0  CBC  CBB  single    1.528  0.020  1.528
 RD0  CBF  CBG  single    1.522  0.020  1.522
 RD0  CBG  CBB  single    1.530  0.020  1.530
 RD0  CBB  CBA  single    1.526  0.020  1.526
 RD0  CBA  CAZ  single    1.525  0.020  1.525
 RD0  CAZ  NAY  single    1.448  0.020  1.448
 RD0  CAT  CAS  aromatic  1.378  0.020  1.378
 RD0  CAT  CAU  aromatic  1.395  0.020  1.395
 RD0  NAY  CAU  aromatic  1.363  0.020  1.363
 RD0  NAY  CAX  aromatic  1.370  0.020  1.370
 RD0  CAS  CAQ  aromatic  1.412  0.020  1.412
 RD0  CAU  CAV  aromatic  1.415  0.020  1.415
 RD0  CAX  CAW  aromatic  1.364  0.020  1.364
 RD0  NAO  CAP  aromatic  1.298  0.020  1.298
 RD0  NAO  CAN  aromatic  1.361  0.020  1.361
 RD0  CAQ  CAP  single    1.462  0.020  1.462
 RD0  CAQ  CAR  aromatic  1.389  0.020  1.389
 RD0  CAV  CAW  aromatic  1.429  0.020  1.429
 RD0  CAV  CAR  aromatic  1.393  0.020  1.393
 RD0  CAJ  CAI  single    1.541  0.020  1.541
 RD0  CAJ  CAK  single    1.531  0.020  1.531
 RD0  CAI  CAH  single    1.529  0.020  1.529
 RD0  CAP  SAM  aromatic  1.733  0.020  1.733
 RD0  CAN  CAL  aromatic  1.363  0.020  1.363
 RD0  CAK  NAG  single    1.451  0.020  1.451
 RD0  CAH  NAG  single    1.451  0.020  1.451
 RD0  CAL  SAM  aromatic  1.729  0.020  1.729
 RD0  CAL  CAF  single    1.517  0.020  1.517
 RD0  NAG  CAF  single    1.459  0.020  1.459
 RD0  CAF  CAE  single    1.541  0.020  1.541
 RD0  CAF  CAA  single    1.540  0.020  1.540
 RD0  CAE  CAD  single    1.524  0.020  1.524
 RD0  CAA  CAB  single    1.524  0.020  1.524
 RD0  CAD  CAC  single    1.524  0.020  1.524
 RD0  CAB  CAC  single    1.524  0.020  1.524
 RD0  CAA  H1   single    0.970  0.020  1.090
 RD0  CAA  H2   single    0.970  0.020  1.090
 RD0  CAB  H3   single    0.970  0.020  1.090
 RD0  CAB  H4   single    0.970  0.020  1.090
 RD0  CAC  H5   single    0.970  0.020  1.090
 RD0  CAC  H6   single    0.970  0.020  1.090
 RD0  CAD  H7   single    0.970  0.020  1.090
 RD0  CAD  H8   single    0.970  0.020  1.090
 RD0  CAE  H9   single    0.970  0.020  1.090
 RD0  CAE  H10  single    0.970  0.020  1.090
 RD0  CAH  H11  single    0.970  0.020  1.090
 RD0  CAH  H12  single    0.970  0.020  1.090
 RD0  CAI  H13  single    0.970  0.020  1.090
 RD0  CAI  H14  single    0.970  0.020  1.090
 RD0  CAJ  H15  single    0.970  0.020  1.090
 RD0  CAJ  H16  single    0.970  0.020  1.090
 RD0  CAK  H17  single    0.970  0.020  1.090
 RD0  CAK  H18  single    0.970  0.020  1.090
 RD0  CAN  H19  single    0.930  0.020  1.080
 RD0  CAR  H20  single    0.930  0.020  1.080
 RD0  CAS  H21  single    0.930  0.020  1.080
 RD0  CAT  H22  single    0.930  0.020  1.080
 RD0  CAW  H23  single    0.930  0.020  1.080
 RD0  CAX  H24  single    0.930  0.020  1.080
 RD0  CAZ  H25  single    0.970  0.020  1.090
 RD0  CAZ  H26  single    0.970  0.020  1.090
 RD0  CBA  H27  single    0.970  0.020  1.090
 RD0  CBA  H28  single    0.970  0.020  1.090
 RD0  CBB  H29  single    0.970  0.020  1.090
 RD0  CBC  H30  single    0.970  0.020  1.090
 RD0  CBC  H31  single    0.970  0.020  1.090
 RD0  CBD  H32  single    0.970  0.020  1.090
 RD0  CBD  H33  single    0.970  0.020  1.090
 RD0  CBF  H34  single    0.970  0.020  1.090
 RD0  CBF  H35  single    0.970  0.020  1.090
 RD0  CBG  H36  single    0.970  0.020  1.090
 RD0  CBG  H37  single    0.970  0.020  1.090
 RD0  NBE  H39  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
 RD0  H2   CAA  H1   105.91  3.000
 RD0  H2   CAA  CAF  111.07  3.000
 RD0  H1   CAA  CAF  107.57  3.000
 RD0  H2   CAA  CAB  110.05  3.000
 RD0  H1   CAA  CAB  109.54  3.000
 RD0  CAF  CAA  CAB  112.45  3.000
 RD0  H4   CAB  H3   106.58  3.000
 RD0  H4   CAB  CAC  110.14  3.000
 RD0  H3   CAB  CAC  109.83  3.000
 RD0  H4   CAB  CAA  109.14  3.000
 RD0  H3   CAB  CAA  109.86  3.000
 RD0  CAC  CAB  CAA  111.19  3.000
 RD0  H6   CAC  H5   106.45  3.000
 RD0  H6   CAC  CAD  109.02  3.000
 RD0  H5   CAC  CAD  110.44  3.000
 RD0  H6   CAC  CAB  108.98  3.000
 RD0  H5   CAC  CAB  110.36  3.000
 RD0  CAD  CAC  CAB  111.44  3.000
 RD0  H8   CAD  H7   106.71  3.000
 RD0  H8   CAD  CAE  109.11  3.000
 RD0  H7   CAD  CAE  109.67  3.000
 RD0  H8   CAD  CAC  110.12  3.000
 RD0  H7   CAD  CAC  109.83  3.000
 RD0  CAE  CAD  CAC  111.29  3.000
 RD0  H10  CAE  H9   106.09  3.000
 RD0  H10  CAE  CAF  107.79  3.000
 RD0  H9   CAE  CAF  111.11  3.000
 RD0  H10  CAE  CAD  109.48  3.000
 RD0  H9   CAE  CAD  109.99  3.000
 RD0  CAF  CAE  CAD  112.16  3.000
 RD0  NAG  CAF  CAL  112.44  3.000
 RD0  NAG  CAF  CAE  109.04  3.000
 RD0  CAL  CAF  CAE  108.84  3.000
 RD0  CAE  CAF  CAA  106.92  3.000
 RD0  NAG  CAF  CAA  109.65  3.000
 RD0  CAL  CAF  CAA  109.80  3.000
 RD0  H12  CAH  H11  107.36  3.000
 RD0  H12  CAH  NAG  112.81  3.000
 RD0  H11  CAH  NAG  111.46  3.000
 RD0  H12  CAH  CAI  109.74  3.000
 RD0  H11  CAH  CAI  112.22  3.000
 RD0  NAG  CAH  CAI  103.32  3.000
 RD0  H14  CAI  H13  107.09  3.000
 RD0  H14  CAI  CAJ  110.66  3.000
 RD0  H13  CAI  CAJ  112.81  3.000
 RD0  H14  CAI  CAH  110.45  3.000
 RD0  H13  CAI  CAH  111.37  3.000
 RD0  CAJ  CAI  CAH  104.51  3.000
 RD0  H16  CAJ  H15  107.09  3.000
 RD0  H16  CAJ  CAK  110.65  3.000
 RD0  H15  CAJ  CAK  111.29  3.000
 RD0  H16  CAJ  CAI  110.67  3.000
 RD0  H15  CAJ  CAI  112.57  3.000
 RD0  CAK  CAJ  CAI  104.62  3.000
 RD0  H18  CAK  H17  107.30  3.000
 RD0  H18  CAK  NAG  111.62  3.000
 RD0  H17  CAK  NAG  112.18  3.000
 RD0  H18  CAK  CAJ  111.96  3.000
 RD0  H17  CAK  CAJ  110.18  3.000
 RD0  NAG  CAK  CAJ  103.67  3.000
 RD0  SAM  CAL  CAN  107.72  3.000
 RD0  SAM  CAL  CAF  122.86  3.000
 RD0  CAN  CAL  CAF  129.40  3.000
 RD0  H19  CAN  NAO  118.68  3.000
 RD0  H19  CAN  CAL  124.43  3.000
 RD0  NAO  CAN  CAL  116.88  3.000
 RD0  SAM  CAP  NAO  113.17  3.000
 RD0  SAM  CAP  CAQ  122.48  3.000
 RD0  NAO  CAP  CAQ  124.33  3.000
 RD0  CAS  CAQ  CAR  119.98  3.000
 RD0  CAR  CAQ  CAP  118.99  3.000
 RD0  CAS  CAQ  CAP  121.03  3.000
 RD0  H20  CAR  CAV  120.58  3.000
 RD0  H20  CAR  CAQ  119.99  3.000
 RD0  CAV  CAR  CAQ  119.43  3.000
 RD0  H21  CAS  CAT  118.23  3.000
 RD0  H21  CAS  CAQ  120.01  3.000
 RD0  CAT  CAS  CAQ  121.75  3.000
 RD0  H22  CAT  CAU  121.84  3.000
 RD0  H22  CAT  CAS  120.39  3.000
 RD0  CAU  CAT  CAS  117.77  3.000
 RD0  NAY  CAU  CAV  107.95  3.000
 RD0  CAV  CAU  CAT  121.66  3.000
 RD0  NAY  CAU  CAT  130.39  3.000
 RD0  CAW  CAV  CAU  106.64  3.000
 RD0  CAW  CAV  CAR  133.95  3.000
 RD0  CAU  CAV  CAR  119.41  3.000
 RD0  H23  CAW  CAX  126.17  3.000
 RD0  H23  CAW  CAV  127.43  3.000
 RD0  CAX  CAW  CAV  106.40  3.000
 RD0  H24  CAX  NAY  119.96  3.000
 RD0  H24  CAX  CAW  129.60  3.000
 RD0  NAY  CAX  CAW  110.44  3.000
 RD0  H28  CBA  H27  106.66  3.000
 RD0  H28  CBA  CBB  109.74  3.000
 RD0  H27  CBA  CBB  108.83  3.000
 RD0  H28  CBA  CAZ  109.37  3.000
 RD0  H27  CBA  CAZ  109.05  3.000
 RD0  CBB  CBA  CAZ  112.99  3.000
 RD0  H29  CBB  CBG  107.82  3.000
 RD0  H29  CBB  CBC  107.56  3.000
 RD0  CBG  CBB  CBC  109.35  3.000
 RD0  H29  CBB  CBA  107.89  3.000
 RD0  CBG  CBB  CBA  113.01  3.000
 RD0  CBC  CBB  CBA  110.99  3.000
 RD0  H31  CBC  H30  107.08  3.000
 RD0  H31  CBC  CBD  109.26  3.000
 RD0  H30  CBC  CBD  109.60  3.000
 RD0  H31  CBC  CBB  109.46  3.000
 RD0  H30  CBC  CBB  110.08  3.000
 RD0  CBD  CBC  CBB  111.26  3.000
 RD0  H33  CBD  H32  106.78  3.000
 RD0  H33  CBD  NBE  108.91  3.000
 RD0  H32  CBD  NBE  112.37  3.000
 RD0  H33  CBD  CBC  110.06  3.000
 RD0  H32  CBD  CBC  108.62  3.000
 RD0  NBE  CBD  CBC  110.05  3.000
 RD0  H35  CBF  H34  106.76  3.000
 RD0  H35  CBF  NBE  112.39  3.000
 RD0  H34  CBF  NBE  108.88  3.000
 RD0  H35  CBF  CBG  108.48  3.000
 RD0  H34  CBF  CBG  110.05  3.000
 RD0  NBE  CBF  CBG  110.22  3.000
 RD0  H37  CBG  H36  106.99  3.000
 RD0  H37  CBG  CBF  108.96  3.000
 RD0  H36  CBG  CBF  109.46  3.000
 RD0  H37  CBG  CBB  111.00  3.000
 RD0  H36  CBG  CBB  109.30  3.000
 RD0  CBF  CBG  CBB  111.04  3.000
 RD0  CAK  NAG  CAH  105.52  3.000
 RD0  CAH  NAG  CAF  118.86  3.000
 RD0  CAK  NAG  CAF  117.66  3.000
 RD0  CAP  NAO  CAN  111.76  3.000
 RD0  CAZ  NAY  CAX  125.51  3.000
 RD0  CAX  NAY  CAU  108.57  3.000
 RD0  CAZ  NAY  CAU  125.87  3.000
 RD0  H39  NBE  CBF  109.36  3.000
 RD0  H39  NBE  CBD  109.39  3.000
 RD0  CBF  NBE  CBD  111.58  3.000
 RD0  CAP  SAM  CAL   90.48  3.000
 RD0  H26  CAZ  H25  106.60  3.000
 RD0  H26  CAZ  NAY  107.19  3.000
 RD0  H25  CAZ  NAY  108.46  3.000
 RD0  H26  CAZ  CBA  111.08  3.000
 RD0  H25  CAZ  CBA  110.31  3.000
 RD0  NAY  CAZ  CBA  112.94  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
 RD0  CONST_01  CAP  NAO  CAN  CAL     0.00   0.0  0
 RD0  CONST_02  NAO  CAP  SAM  CAL     0.00   0.0  0
 RD0  CONST_03  CAQ  CAP  SAM  CAL   180.00   0.0  0
 RD0  CONST_04  CAQ  CAP  NAO  CAN   180.00   0.0  0
 RD0  CONST_05  SAM  CAP  NAO  CAN     0.00   0.0  0
 RD0  CONST_06  CAP  SAM  CAL  CAN     0.00   0.0  0
 RD0  CONST_07  CAT  CAS  CAQ  CAP   180.00   0.0  0
 RD0  CONST_08  CAV  CAR  CAQ  CAP   180.00   0.0  0
 RD0  CONST_09  CAU  CAT  CAS  CAQ     0.00   0.0  0
 RD0  CONST_10  CAU  CAV  CAR  CAQ     0.00   0.0  0
 RD0  CONST_11  CAW  CAV  CAR  CAQ   180.00   0.0  0
 RD0  CONST_12  CAT  CAS  CAQ  CAR     0.00   0.0  0
 RD0  CONST_13  NAO  CAP  CAQ  CAR     0.00   0.0  0
 RD0  CONST_14  SAM  CAP  CAQ  CAR   180.00   0.0  0
 RD0  CONST_15  CAT  CAU  CAV  CAR     0.00   0.0  0
 RD0  CONST_16  NAY  CAU  CAV  CAR   180.00   0.0  0
 RD0  CONST_17  CAX  CAW  CAV  CAR   180.00   0.0  0
 RD0  CONST_18  NAY  CAU  CAT  CAS   180.00   0.0  0
 RD0  CONST_19  CAV  CAU  CAT  CAS     0.00   0.0  0
 RD0  CONST_20  NAO  CAP  CAQ  CAS   180.00   0.0  0
 RD0  CONST_21  SAM  CAP  CAQ  CAS     0.00   0.0  0
 RD0  CONST_22  CAV  CAR  CAQ  CAS     0.00   0.0  0
 RD0  CONST_23  CAX  NAY  CAU  CAT   180.00   0.0  0
 RD0  CONST_24  CAW  CAV  CAU  CAT   180.00   0.0  0
 RD0  CONST_25  CAW  CAX  NAY  CAU     0.00   0.0  0
 RD0  CONST_26  CAX  CAW  CAV  CAU     0.00   0.0  0
 RD0  CONST_27  CAX  NAY  CAU  CAV     0.00   0.0  0
 RD0  CONST_28  NAY  CAX  CAW  CAV     0.00   0.0  0
 RD0  CONST_29  NAY  CAU  CAV  CAW     0.00   0.0  0
 RD0  CONST_30  SAM  CAL  CAN  NAO     0.00   0.0  0
 RD0  CONST_31  NAO  CAN  CAL  CAF   180.00   0.0  0
 RD0  CONST_32  CAP  SAM  CAL  CAF   180.00   0.0  0
 RD0  CONST_33  CAZ  NAY  CAU  CAT     0.00   0.0  0
 RD0  CONST_34  CAZ  NAY  CAU  CAV   180.00   0.0  0
 RD0  CONST_35  CAZ  NAY  CAX  CAW   180.00   0.0  0
 RD0  CONST_36  H19  CAN  CAL  CAF     0.00   0.0  0
 RD0  CONST_37  H21  CAS  CAQ  CAP     0.00   0.0  0
 RD0  CONST_38  H20  CAR  CAQ  CAP     0.00   0.0  0
 RD0  CONST_39  H22  CAT  CAS  CAQ   180.00   0.0  0
 RD0  CONST_40  H23  CAW  CAV  CAR     0.00   0.0  0
 RD0  CONST_41  H24  CAX  NAY  CAU   180.00   0.0  0
 RD0  Var_01    CAN  CAL  CAF  CAA  -140.75  30.0  3
 RD0  Var_02    CAK  NAG  CAF  CAA   178.40  30.0  2
 RD0  Var_03    CAD  CAE  CAF  CAA   -58.16  30.0  1
 RD0  Var_04    CAD  CAC  CAB  CAA    53.19  30.0  1
 RD0  Var_05    CAL  CAF  CAA  CAB   176.02  30.0  1
 RD0  Var_06    CAE  CAD  CAC  CAB   -53.47  30.0  1
 RD0  Var_07    CAF  CAE  CAD  CAC    57.40  30.0  1
 RD0  Var_08    CAF  CAA  CAB  CAC   -57.08  30.0  1
 RD0  Var_09    CAJ  CAK  NAG  CAF   176.67  30.0  1
 RD0  Var_10    CAI  CAH  NAG  CAF  -177.26  30.0  1
 RD0  Var_11    CAK  CAJ  CAI  CAH    -1.91  30.0  1
 RD0  Var_12    NAG  CAK  CAJ  CAI   -23.14  30.0  1
 RD0  Var_13    NAG  CAH  CAI  CAJ    26.29  30.0  1
 RD0  Var_14    NBE  CBD  CBC  CBB   -57.04  30.0  1
 RD0  Var_15    NBE  CBF  CBG  CBB    57.02  30.0  1
 RD0  Var_16    CBF  NBE  CBD  CBC    61.21  30.0  1
 RD0  Var_17    CBG  CBF  NBE  CBD   -61.32  30.0  1
 RD0  Var_18    CBA  CAZ  NAY  CAU    80.39  30.0  1
 RD0  Var_19    NAY  CAZ  CBA  CBB  -173.84  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
 RD0  chir_01  CBB  CBC  CBG  CBA  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
 RD0  plan-1  CAF  0.020
 RD0  plan-1  CAL  0.020
 RD0  plan-1  CAN  0.020
 RD0  plan-1  CAP  0.020
 RD0  plan-1  CAQ  0.020
 RD0  plan-1  NAO  0.020
 RD0  plan-1  SAM  0.020
 RD0  plan-1  H19  0.020
 RD0  plan-2  CAP  0.020
 RD0  plan-2  CAQ  0.020
 RD0  plan-2  CAR  0.020
 RD0  plan-2  CAS  0.020
 RD0  plan-2  CAT  0.020
 RD0  plan-2  CAU  0.020
 RD0  plan-2  CAV  0.020
 RD0  plan-2  CAW  0.020
 RD0  plan-2  CAX  0.020
 RD0  plan-2  NAY  0.020
 RD0  plan-2  H20  0.020
 RD0  plan-2  H21  0.020
 RD0  plan-2  H22  0.020
 RD0  plan-2  H23  0.020
 RD0  plan-2  H24  0.020
 RD0  plan-2  CAZ  0.020

