# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:45:57 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 1-[2-(piperazin-1-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(CCN6CCNCC6)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
 RD7  RD7  1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole  ligand  70  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_RD7
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
 RD7  CAA  C  CH2   0  -0.452  -5.1960  -0.1110   1.7056
 RD7  CAB  C  CH2   0  -0.426  -6.5667  -0.5778   2.1815
 RD7  CAC  C  CH2   0  -0.431  -7.6771   0.2916   1.6055
 RD7  CAD  C  CH2   0  -0.422  -7.5832   0.3650   0.0867
 RD7  CAE  C  CH2   0  -0.441  -6.2029   0.8339  -0.3577
 RD7  CAF  C  CT    0   0.032  -5.0800  -0.0782   0.1712
 RD7  CAH  C  CH2   0  -0.275  -4.5507  -2.5376   0.2044
 RD7  CAI  C  CH2   0  -0.451  -4.9140  -3.6760  -0.7343
 RD7  CAJ  C  CH2   0  -0.487  -4.8527  -2.9969  -2.1002
 RD7  CAK  C  CH2   0  -0.256  -5.3002  -1.5550  -1.8233
 RD7  CAL  C  CR5   0  -0.151  -3.7387   0.5088  -0.2259
 RD7  CAN  C  CR15  0  -0.041  -3.4361   1.3948  -1.2163
 RD7  CAP  C  CR5   0   0.023  -1.3672   1.0795  -0.5307
 RD7  CAQ  C  CR6   0   0.076   0.0846   1.2311  -0.4448
 RD7  CAR  C  CR16  0  -0.394   0.7059   2.2194  -1.1979
 RD7  CAS  C  CR56  0   0.088   2.0868   2.3833  -1.1061
 RD7  CAT  C  CR15  0  -0.429   3.0205   3.2836  -1.7059
 RD7  CAU  C  CR15  0  -0.019   4.2447   2.9644  -1.1987
 RD7  CAW  C  CR56  0   0.370   2.8301   1.5422  -0.2462
 RD7  CAX  C  CR16  0  -0.287   2.2194   0.5389   0.5053
 RD7  CAY  C  CR16  0  -0.342   0.8533   0.3972   0.3955
 RD7  CBA  C  CH2   0  -0.265   5.7655   0.0779  -0.3798
 RD7  CBC  C  CH2   0  -0.278   6.9888  -1.9693  -0.2311
 RD7  CBD  C  CH2   0  -0.302   7.9289  -2.7974   0.6241
 RD7  CBF  C  CH2   0  -0.298   8.8955  -0.8023   1.4923
 RD7  CBG  C  CH2   0  -0.287   7.9569   0.0328   0.6412
 RD7  NAG  N  NT    0  -0.429  -5.2664  -1.4154  -0.3710
 RD7  NAO  N  N     0  -0.408  -2.1213   1.7077  -1.3802
 RD7  NAV  N  NR5   0  -0.525   4.1384   1.9222  -0.3148
 RD7  NBB  N  NT    0  -0.426   6.7163  -0.6867   0.3969
 RD7  NBE  N  NH1   0  -0.599   9.1633  -2.0637   0.8294
 RD7  SAM  S  S2    0   0.198  -2.2588   0.0504   0.5416
 RD7  H1   H  HCH2  0   0.240  -5.0062   0.9016   2.0742
 RD7  H2   H  HCH2  0   0.239  -4.4143  -0.7407   2.1409
 RD7  H3   H  HCH2  0   0.222  -6.7257  -1.6189   1.8888
 RD7  H4   H  HCH2  0   0.227  -6.5940  -0.5528   3.2737
 RD7  H5   H  HCH2  0   0.227  -8.6549  -0.0885   1.9103
 RD7  H6   H  HCH2  0   0.208  -7.5927   1.3032   2.0175
 RD7  H7   H  HCH2  0   0.220  -7.7973  -0.6160  -0.3447
 RD7  H8   H  HCH2  0   0.225  -8.3367   1.0523  -0.3058
 RD7  H9   H  HCH2  0   0.240  -6.1660   0.9039  -1.4471
 RD7  H10  H  HCH2  0   0.233  -6.0273   1.8464   0.0184
 RD7  H11  H  HCH2  0   0.232  -4.8709  -2.7280   1.2306
 RD7  H12  H  HCH2  0   0.194  -3.4561  -2.4085   0.2224
 RD7  H13  H  HCH2  0   0.233  -4.2349  -4.5241  -0.6465
 RD7  H14  H  HCH2  0   0.226  -5.9248  -4.0297  -0.5192
 RD7  H15  H  HCH2  0   0.230  -3.8255  -3.0067  -2.4696
 RD7  H16  H  HCH2  0   0.240  -5.4708  -3.4873  -2.8519
 RD7  H17  H  HCH2  0   0.211  -4.6354  -0.8466  -2.3330
 RD7  H18  H  HCH2  0   0.216  -6.3103  -1.3664  -2.2011
 RD7  H19  H  HCR5  0   0.263  -4.1660   1.8657  -1.8597
 RD7  H20  H  HCR6  0   0.251   0.1169   2.8610  -1.8406
 RD7  H21  H  HCR5  0   0.250   2.8104   4.0710  -2.4117
 RD7  H22  H  HCR5  0   0.287   5.2079   3.4107  -1.3926
 RD7  H23  H  HCR6  0   0.268   2.7877  -0.1156   1.1537
 RD7  H24  H  HCR6  0   0.250   0.3724  -0.3857   0.9695
 RD7  H25  H  HCH2  0   0.262   4.9096   0.9951   1.3756
 RD7  H26  H  HCH2  0   0.272   6.0131   2.0500   0.5120
 RD7  H27  H  HCH2  0   0.241   4.9186  -0.5747  -0.6114
 RD7  H28  H  HCH2  0   0.205   6.1835   0.4067  -1.3466
 RD7  H30  H  HCH2  0   0.236   6.0461  -2.5061  -0.3600
 RD7  H31  H  HCH2  0   0.192   7.4203  -3.0481   1.5685
 RD7  H32  H  HCH2  0   0.234   8.1451  -3.7372   0.1126
 RD7  H33  H  HCH2  0   0.234   9.8316  -0.2585   1.6320
 RD7  H34  H  HCH2  0   0.192   8.4415  -0.9329   2.4877
 RD7  H35  H  HCH2  0   0.239   7.7466   0.9638   1.1707
 RD7  H36  H  HCH2  0   0.192   8.4583   0.3031  -0.3044
 RD7  H39  H  HNH1  0   0.354   9.8026  -2.6148   1.3865
 RD7  CAZ  C  CH2   0  -0.339   5.2395   1.2944   0.3792
 RD7  H29  H  HCH2  0   0.191   7.4307  -1.8434  -1.2347

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
 RD7  CBD  NBE  single    1.451  0.020  1.451
 RD7  CBD  CBC  single    1.517  0.020  1.517
 RD7  CBF  NBE  single    1.450  0.020  1.450
 RD7  CBF  CBG  single    1.518  0.020  1.518
 RD7  NBB  CBC  single    1.454  0.020  1.454
 RD7  NBB  CBG  single    1.455  0.020  1.455
 RD7  NBB  CBA  single    1.446  0.020  1.446
 RD7  CAZ  CBA  single    1.527  0.020  1.527
 RD7  CAZ  NAV  single    1.445  0.020  1.445
 RD7  CAX  CAY  aromatic  1.378  0.020  1.378
 RD7  CAX  CAW  aromatic  1.394  0.020  1.394
 RD7  CAY  CAQ  aromatic  1.411  0.020  1.411
 RD7  NAV  CAW  aromatic  1.364  0.020  1.364
 RD7  NAV  CAU  aromatic  1.371  0.020  1.371
 RD7  CAW  CAS  aromatic  1.414  0.020  1.414
 RD7  NAO  CAN  aromatic  1.361  0.020  1.361
 RD7  NAO  CAP  aromatic  1.298  0.020  1.298
 RD7  CAJ  CAI  single    1.527  0.020  1.527
 RD7  CAJ  CAK  single    1.535  0.020  1.535
 RD7  CAQ  CAP  single    1.462  0.020  1.462
 RD7  CAQ  CAR  aromatic  1.389  0.020  1.389
 RD7  CAI  CAH  single    1.520  0.020  1.520
 RD7  CAN  CAL  aromatic  1.363  0.020  1.363
 RD7  CAU  CAT  aromatic  1.363  0.020  1.363
 RD7  CAP  SAM  aromatic  1.733  0.020  1.733
 RD7  CAS  CAR  aromatic  1.394  0.020  1.394
 RD7  CAS  CAT  aromatic  1.429  0.020  1.429
 RD7  CAK  NAG  single    1.459  0.020  1.459
 RD7  CAH  NAG  single    1.450  0.020  1.450
 RD7  CAL  SAM  aromatic  1.729  0.020  1.729
 RD7  CAL  CAF  single    1.517  0.020  1.517
 RD7  NAG  CAF  single    1.455  0.020  1.455
 RD7  CAF  CAE  single    1.540  0.020  1.540
 RD7  CAF  CAA  single    1.539  0.020  1.539
 RD7  CAE  CAD  single    1.524  0.020  1.524
 RD7  CAA  CAB  single    1.524  0.020  1.524
 RD7  CAD  CAC  single    1.523  0.020  1.523
 RD7  CAB  CAC  single    1.523  0.020  1.523
 RD7  CAA  H1   single    0.970  0.020  1.090
 RD7  CAA  H2   single    0.970  0.020  1.090
 RD7  CAB  H3   single    0.970  0.020  1.090
 RD7  CAB  H4   single    0.970  0.020  1.090
 RD7  CAC  H5   single    0.970  0.020  1.090
 RD7  CAC  H6   single    0.970  0.020  1.090
 RD7  CAD  H7   single    0.970  0.020  1.090
 RD7  CAD  H8   single    0.970  0.020  1.090
 RD7  CAE  H9   single    0.970  0.020  1.090
 RD7  CAE  H10  single    0.970  0.020  1.090
 RD7  CAH  H11  single    0.970  0.020  1.090
 RD7  CAH  H12  single    0.970  0.020  1.090
 RD7  CAI  H13  single    0.970  0.020  1.090
 RD7  CAI  H14  single    0.970  0.020  1.090
 RD7  CAJ  H15  single    0.970  0.020  1.090
 RD7  CAJ  H16  single    0.970  0.020  1.090
 RD7  CAK  H17  single    0.970  0.020  1.090
 RD7  CAK  H18  single    0.970  0.020  1.090
 RD7  CAN  H19  single    0.930  0.020  1.080
 RD7  CAR  H20  single    0.930  0.020  1.080
 RD7  CAT  H21  single    0.930  0.020  1.080
 RD7  CAU  H22  single    0.930  0.020  1.080
 RD7  CAX  H23  single    0.930  0.020  1.080
 RD7  CAY  H24  single    0.930  0.020  1.080
 RD7  CAZ  H25  single    0.970  0.020  1.090
 RD7  CAZ  H26  single    0.970  0.020  1.090
 RD7  CBA  H27  single    0.970  0.020  1.090
 RD7  CBA  H28  single    0.970  0.020  1.090
 RD7  CBC  H29  single    0.970  0.020  1.090
 RD7  CBC  H30  single    0.970  0.020  1.090
 RD7  CBD  H31  single    0.970  0.020  1.090
 RD7  CBD  H32  single    0.970  0.020  1.090
 RD7  CBF  H33  single    0.970  0.020  1.090
 RD7  CBF  H34  single    0.970  0.020  1.090
 RD7  CBG  H35  single    0.970  0.020  1.090
 RD7  CBG  H36  single    0.970  0.020  1.090
 RD7  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
 RD7  H2   CAA  H1   105.94  3.000
 RD7  H2   CAA  CAF  110.80  3.000
 RD7  H1   CAA  CAF  107.64  3.000
 RD7  H2   CAA  CAB  110.00  3.000
 RD7  H1   CAA  CAB  109.52  3.000
 RD7  CAF  CAA  CAB  112.68  3.000
 RD7  H4   CAB  H3   106.61  3.000
 RD7  H4   CAB  CAC  110.29  3.000
 RD7  H3   CAB  CAC  109.65  3.000
 RD7  H4   CAB  CAA  109.12  3.000
 RD7  H3   CAB  CAA  109.81  3.000
 RD7  CAC  CAB  CAA  111.26  3.000
 RD7  H6   CAC  H5   106.58  3.000
 RD7  H6   CAC  CAD  109.01  3.000
 RD7  H5   CAC  CAD  110.49  3.000
 RD7  H6   CAC  CAB  109.19  3.000
 RD7  H5   CAC  CAB  110.38  3.000
 RD7  CAD  CAC  CAB  111.07  3.000
 RD7  H8   CAD  H7   106.72  3.000
 RD7  H8   CAD  CAE  109.05  3.000
 RD7  H7   CAD  CAE  109.79  3.000
 RD7  H8   CAD  CAC  110.23  3.000
 RD7  H7   CAD  CAC  109.77  3.000
 RD7  CAE  CAD  CAC  111.18  3.000
 RD7  H10  CAE  H9   106.14  3.000
 RD7  H10  CAE  CAF  108.23  3.000
 RD7  H9   CAE  CAF  110.84  3.000
 RD7  H10  CAE  CAD  109.26  3.000
 RD7  H9   CAE  CAD  109.95  3.000
 RD7  CAF  CAE  CAD  112.21  3.000
 RD7  NAG  CAF  CAL  111.80  3.000
 RD7  NAG  CAF  CAE  108.84  3.000
 RD7  CAL  CAF  CAE  109.00  3.000
 RD7  CAE  CAF  CAA  107.46  3.000
 RD7  NAG  CAF  CAA  110.01  3.000
 RD7  CAL  CAF  CAA  109.63  3.000
 RD7  H12  CAH  H11  107.24  3.000
 RD7  H12  CAH  NAG  113.95  3.000
 RD7  H11  CAH  NAG  111.29  3.000
 RD7  H12  CAH  CAI  109.59  3.000
 RD7  H11  CAH  CAI  112.33  3.000
 RD7  NAG  CAH  CAI  102.51  3.000
 RD7  H14  CAI  H13  107.98  3.000
 RD7  H14  CAI  CAJ  110.94  3.000
 RD7  H13  CAI  CAJ  113.15  3.000
 RD7  H14  CAI  CAH  110.01  3.000
 RD7  H13  CAI  CAH  112.59  3.000
 RD7  CAJ  CAI  CAH  102.11  3.000
 RD7  H16  CAJ  H15  107.23  3.000
 RD7  H16  CAJ  CAK  112.45  3.000
 RD7  H15  CAJ  CAK  110.11  3.000
 RD7  H16  CAJ  CAI  113.21  3.000
 RD7  H15  CAJ  CAI  109.67  3.000
 RD7  CAK  CAJ  CAI  104.17  3.000
 RD7  H18  CAK  H17  106.71  3.000
 RD7  H18  CAK  NAG  110.39  3.000
 RD7  H17  CAK  NAG  112.74  3.000
 RD7  H18  CAK  CAJ  111.63  3.000
 RD7  H17  CAK  CAJ  110.24  3.000
 RD7  NAG  CAK  CAJ  105.23  3.000
 RD7  SAM  CAL  CAN  107.75  3.000
 RD7  SAM  CAL  CAF  122.55  3.000
 RD7  CAN  CAL  CAF  129.64  3.000
 RD7  H19  CAN  NAO  118.70  3.000
 RD7  H19  CAN  CAL  124.46  3.000
 RD7  NAO  CAN  CAL  116.83  3.000
 RD7  SAM  CAP  NAO  113.16  3.000
 RD7  SAM  CAP  CAQ  122.41  3.000
 RD7  NAO  CAP  CAQ  124.41  3.000
 RD7  CAY  CAQ  CAR  119.96  3.000
 RD7  CAR  CAQ  CAP  119.07  3.000
 RD7  CAY  CAQ  CAP  120.96  3.000
 RD7  H20  CAR  CAS  120.57  3.000
 RD7  H20  CAR  CAQ  120.01  3.000
 RD7  CAS  CAR  CAQ  119.41  3.000
 RD7  CAW  CAS  CAT  106.65  3.000
 RD7  CAT  CAS  CAR  133.94  3.000
 RD7  CAW  CAS  CAR  119.41  3.000
 RD7  H21  CAT  CAU  126.13  3.000
 RD7  H21  CAT  CAS  127.42  3.000
 RD7  CAU  CAT  CAS  106.45  3.000
 RD7  H22  CAU  NAV  119.97  3.000
 RD7  H22  CAU  CAT  129.64  3.000
 RD7  NAV  CAU  CAT  110.39  3.000
 RD7  NAV  CAW  CAX  130.36  3.000
 RD7  NAV  CAW  CAS  107.93  3.000
 RD7  CAX  CAW  CAS  121.70  3.000
 RD7  H23  CAX  CAY  120.40  3.000
 RD7  H23  CAX  CAW  121.87  3.000
 RD7  CAY  CAX  CAW  117.73  3.000
 RD7  H24  CAY  CAX  118.17  3.000
 RD7  H24  CAY  CAQ  120.04  3.000
 RD7  CAX  CAY  CAQ  121.78  3.000
 RD7  H28  CBA  H27  106.59  3.000
 RD7  H28  CBA  NBB  112.28  3.000
 RD7  H27  CBA  NBB  107.90  3.000
 RD7  H28  CBA  CAZ  109.18  3.000
 RD7  H27  CBA  CAZ  108.28  3.000
 RD7  NBB  CBA  CAZ  112.37  3.000
 RD7  H30  CBC  H29  107.11  3.000
 RD7  H30  CBC  NBB  108.83  3.000
 RD7  H29  CBC  NBB  111.54  3.000
 RD7  H30  CBC  CBD  109.46  3.000
 RD7  H29  CBC  CBD  109.08  3.000
 RD7  NBB  CBC  CBD  110.75  3.000
 RD7  H32  CBD  H31  107.29  3.000
 RD7  H32  CBD  NBE  109.46  3.000
 RD7  H31  CBD  NBE  112.75  3.000
 RD7  H32  CBD  CBC  109.18  3.000
 RD7  H31  CBD  CBC  108.75  3.000
 RD7  NBE  CBD  CBC  109.33  3.000
 RD7  H34  CBF  H33  107.27  3.000
 RD7  H34  CBF  NBE  112.71  3.000
 RD7  H33  CBF  NBE  109.48  3.000
 RD7  H34  CBF  CBG  108.49  3.000
 RD7  H33  CBF  CBG  109.15  3.000
 RD7  NBE  CBF  CBG  109.67  3.000
 RD7  H36  CBG  H35  107.11  3.000
 RD7  H36  CBG  NBB  111.38  3.000
 RD7  H35  CBG  NBB  109.81  3.000
 RD7  H36  CBG  CBF  109.53  3.000
 RD7  H35  CBG  CBF  108.45  3.000
 RD7  NBB  CBG  CBF  110.46  3.000
 RD7  CAK  NAG  CAH  109.41  3.000
 RD7  CAH  NAG  CAF  120.02  3.000
 RD7  CAK  NAG  CAF  117.50  3.000
 RD7  CAP  NAO  CAN  111.78  3.000
 RD7  CAZ  NAV  CAW  125.85  3.000
 RD7  CAW  NAV  CAU  108.58  3.000
 RD7  CAZ  NAV  CAU  125.52  3.000
 RD7  CBG  NBB  CBC  110.43  3.000
 RD7  CBG  NBB  CBA  112.91  3.000
 RD7  CBC  NBB  CBA  110.95  3.000
 RD7  H39  NBE  CBF  109.81  3.000
 RD7  H39  NBE  CBD  109.90  3.000
 RD7  CBF  NBE  CBD  110.34  3.000
 RD7  CAP  SAM  CAL   90.48  3.000
 RD7  H26  CAZ  H25  107.07  3.000
 RD7  H26  CAZ  NAV  107.35  3.000
 RD7  H25  CAZ  NAV  109.10  3.000
 RD7  H26  CAZ  CBA  111.62  3.000
 RD7  H25  CAZ  CBA  109.83  3.000
 RD7  NAV  CAZ  CBA  111.71  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
 RD7  CONST_01  CAP  NAO  CAN  CAL     0.00   0.0  0
 RD7  CONST_02  NAO  CAP  SAM  CAL     0.00   0.0  0
 RD7  CONST_03  CAQ  CAP  SAM  CAL   180.00   0.0  0
 RD7  CONST_04  CAQ  CAP  NAO  CAN   180.00   0.0  0
 RD7  CONST_05  SAM  CAP  NAO  CAN     0.00   0.0  0
 RD7  CONST_06  CAP  SAM  CAL  CAN     0.00   0.0  0
 RD7  CONST_07  CAX  CAY  CAQ  CAP   180.00   0.0  0
 RD7  CONST_08  CAS  CAR  CAQ  CAP   180.00   0.0  0
 RD7  CONST_09  CAW  CAX  CAY  CAQ     0.00   0.0  0
 RD7  CONST_10  CAW  CAS  CAR  CAQ     0.00   0.0  0
 RD7  CONST_11  CAT  CAS  CAR  CAQ   180.00   0.0  0
 RD7  CONST_12  CAX  CAY  CAQ  CAR     0.00   0.0  0
 RD7  CONST_13  NAO  CAP  CAQ  CAR     0.00   0.0  0
 RD7  CONST_14  SAM  CAP  CAQ  CAR   180.00   0.0  0
 RD7  CONST_15  CAX  CAW  CAS  CAR     0.00   0.0  0
 RD7  CONST_16  NAV  CAW  CAS  CAR   180.00   0.0  0
 RD7  CONST_17  CAU  CAT  CAS  CAR   180.00   0.0  0
 RD7  CONST_18  CAY  CAX  CAW  CAS     0.00   0.0  0
 RD7  CONST_19  CAU  NAV  CAW  CAS     0.00   0.0  0
 RD7  CONST_20  CAY  CAQ  CAR  CAS     0.00   0.0  0
 RD7  CONST_21  NAV  CAU  CAT  CAS     0.00   0.0  0
 RD7  CONST_22  CAW  NAV  CAU  CAT     0.00   0.0  0
 RD7  CONST_23  CAX  CAW  CAS  CAT   180.00   0.0  0
 RD7  CONST_24  NAV  CAW  CAS  CAT     0.00   0.0  0
 RD7  CONST_25  CAX  CAW  NAV  CAU   180.00   0.0  0
 RD7  CONST_26  CAW  CAS  CAT  CAU     0.00   0.0  0
 RD7  CONST_27  NAV  CAW  CAX  CAY   180.00   0.0  0
 RD7  CONST_28  NAO  CAP  CAQ  CAY   180.00   0.0  0
 RD7  CONST_29  SAM  CAP  CAQ  CAY     0.00   0.0  0
 RD7  CONST_30  SAM  CAL  CAN  NAO     0.00   0.0  0
 RD7  CONST_31  NAO  CAN  CAL  CAF   180.00   0.0  0
 RD7  CONST_32  CAP  SAM  CAL  CAF   180.00   0.0  0
 RD7  CONST_33  CAZ  NAV  CAW  CAS   180.00   0.0  0
 RD7  CONST_34  CAZ  NAV  CAU  CAT   180.00   0.0  0
 RD7  CONST_35  CAZ  NAV  CAW  CAX     0.00   0.0  0
 RD7  CONST_36  H19  CAN  CAL  CAF     0.00   0.0  0
 RD7  CONST_37  H24  CAY  CAQ  CAP     0.00   0.0  0
 RD7  CONST_38  H20  CAR  CAQ  CAP     0.00   0.0  0
 RD7  CONST_39  H23  CAX  CAY  CAQ   180.00   0.0  0
 RD7  CONST_40  H21  CAT  CAS  CAR     0.00   0.0  0
 RD7  CONST_41  H22  CAU  CAT  CAS   180.00   0.0  0
 RD7  Var_01    CAN  CAL  CAF  CAA  -138.21  30.0  3
 RD7  Var_02    CAK  NAG  CAF  CAA   174.99  30.0  2
 RD7  Var_03    CAD  CAE  CAF  CAA   -57.16  30.0  1
 RD7  Var_04    CAD  CAC  CAB  CAA    53.94  30.0  1
 RD7  Var_05    CAL  CAF  CAA  CAB   175.07  30.0  1
 RD7  Var_06    CAE  CAD  CAC  CAB   -54.58  30.0  1
 RD7  Var_07    CAF  CAE  CAD  CAC    57.61  30.0  1
 RD7  Var_08    CAF  CAA  CAB  CAC   -56.54  30.0  1
 RD7  Var_09    CAJ  CAK  NAG  CAF   154.42  30.0  1
 RD7  Var_10    CAI  CAH  NAG  CAF  -174.18  30.0  1
 RD7  Var_11    CAK  CAJ  CAI  CAH   -32.80  30.0  1
 RD7  Var_12    NAG  CAK  CAJ  CAI    13.11  30.0  1
 RD7  Var_13    NAG  CAH  CAI  CAJ    40.58  30.0  1
 RD7  Var_14    CBF  NBE  CBD  CBC    59.68  30.0  1
 RD7  Var_15    CBF  CBG  NBB  CBC   -56.77  30.0  1
 RD7  Var_16    CBG  CBF  NBE  CBD   -59.78  30.0  1
 RD7  Var_17    CBG  NBB  CBC  CBD    57.04  30.0  1
 RD7  Var_18    NBE  CBD  CBC  NBB   -58.19  30.0  1
 RD7  Var_19    NBE  CBF  CBG  NBB    58.03  30.0  1
 RD7  Var_20    CBA  CAZ  NAV  CAU   -93.30  30.0  3
 RD7  Var_21    CBC  NBB  CBA  CAZ   168.35  30.0  1
 RD7  Var_22    NBB  CBA  CAZ  NAV  -170.64  30.0  3

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
 RD7  plan-1  CAF  0.020
 RD7  plan-1  CAL  0.020
 RD7  plan-1  CAN  0.020
 RD7  plan-1  CAP  0.020
 RD7  plan-1  CAQ  0.020
 RD7  plan-1  NAO  0.020
 RD7  plan-1  SAM  0.020
 RD7  plan-1  H19  0.020
 RD7  plan-2  CAP  0.020
 RD7  plan-2  CAQ  0.020
 RD7  plan-2  CAR  0.020
 RD7  plan-2  CAS  0.020
 RD7  plan-2  CAT  0.020
 RD7  plan-2  CAU  0.020
 RD7  plan-2  CAW  0.020
 RD7  plan-2  CAX  0.020
 RD7  plan-2  CAY  0.020
 RD7  plan-2  NAV  0.020
 RD7  plan-2  H20  0.020
 RD7  plan-2  H21  0.020
 RD7  plan-2  H22  0.020
 RD7  plan-2  H23  0.020
 RD7  plan-2  H24  0.020
 RD7  plan-2  CAZ  0.020

