# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 18:27:33 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
#
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
 DB8  DB8  4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile  ligand  65  36  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DB8
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
 DB8  CAA   C   CH3   0  -0.445   0.7270   3.6288   0.2489
 DB8  CAC   C   CH2   0  -0.262   6.6642  -0.8732   0.1492
 DB8  NAD   N   NS    0  -0.246  -4.9582  -2.8325  -0.7026
 DB8  CL1   CL  CL    0  -0.092  -8.9506   0.2004   0.5283
 DB8  CL2   CL  CL    0  -0.093  -3.9893  -0.5654   2.4249
 DB8  CAH   C   CR16  0  -0.091  -1.5763  -2.8974  -0.3181
 DB8  CAI   C   CR16  0  -0.167  -6.4012  -0.1444   1.3140
 DB8  CAJ   C   CR16  0  -0.436  -5.3596   0.8025  -1.0727
 DB8  CAK   C   CR16  0  -0.454   1.4621  -1.0813  -0.1179
 DB8  CAL   C   CR16  0  -0.478  -0.3360   1.0452  -0.0174
 DB8  CAM   C   CH2   0  -0.480   5.5670   0.1838   0.1267
 DB8  CAN   C   CH2   0  -0.179   4.2064  -0.4733   0.0323
 DB8  CAO   C   CH3   0  -0.517  12.1036   0.4823  -0.2801
 DB8  CAP   C   CH2   0  -0.294   8.4392   0.2952  -0.9984
 DB8  CAQ   C   CH2   0  -0.287   8.9624  -1.2976   0.6810
 DB8  CAR   C   CH2   0  -0.281   9.8134   0.9169  -0.8348
 DB8  CAS   C   CH2   0  -0.284  10.3335  -0.6723   0.8494
 DB8  NAT   N   N     0  -0.449  -0.3039  -2.6486  -0.2552
 DB8  OAV   O   O2    0  -0.456   1.5731   2.4970   0.1745
 DB8  CAX   C   CR6   0   0.472  -6.7368   0.7657  -0.9049
 DB8  CAY   C   CR6   0  -0.157  -7.2429   0.2725   0.3044
 DB8  CAZ   C   CR6   0  -0.103  -5.0281  -0.0766   1.1383
 DB8  CBA   C   CR6   0  -0.117  -2.5875  -1.9088  -0.3359
 DB8  CBB   C   CR6   0   0.365  -4.4992   0.3766  -0.0649
 DB8  CBC   C   CR6   0   0.344   1.0086   1.2912   0.0445
 DB8  CBD   C   CR6   0   0.340   1.9335   0.2004  -0.0159
 DB8  CBE   C   CR6   0   0.466  -2.2279  -0.5619  -0.2507
 DB8  CBF   C   CR66  0   0.199   0.0777  -1.3476  -0.1834
 DB8  CBG   C   CR66  0   0.038  -0.8337  -0.2730  -0.1563
 DB8  NBH   N   NT    0  -0.425   7.9952  -0.3060   0.2462
 DB8  NBI   N   NT    0  -0.411  10.7752  -0.0717  -0.3924
 DB8  C01   C   CH3   0  -0.443  -7.1525   1.6473  -3.0616
 DB8  HAA   H   HCH3  0   0.267   1.3780   4.4944   0.3362
 DB8  HAAA  H   HCH3  0   0.234   0.1148   3.7358  -0.6500
 DB8  HAAB  H   HCH3  0   0.234   0.0729   3.5885   1.1235
 DB8  HAC   H   HCH2  0   0.234   6.5102  -1.5130   1.0227
 DB8  HACA  H   HCH2  0   0.195   6.5690  -1.5313  -0.7321
 DB8  HAH   H   HCR6  0   0.280  -1.8769  -3.9383  -0.3778
 DB8  HAI   H   HCR6  0   0.304  -6.8127  -0.5111   2.2439
 DB8  HAJ   H   HCR6  0   0.308  -4.9214   1.1478  -1.9993
 DB8  HAK   H   HCR6  0   0.292   2.1288  -1.9316  -0.1481
 DB8  HAL   H   HCR6  0   0.282  -1.0236   1.8744   0.0655
 DB8  HAM   H   HCH2  0   0.239   5.6298   0.7851   1.0369
 DB8  HAMA  H   HCH2  0   0.242   5.6931   0.8600  -0.7220
 DB8  HAN   H   HCH2  0   0.232   4.1278  -1.0573  -0.8918
 DB8  HANA  H   HCH2  0   0.231   4.0480  -1.1601   0.8717
 DB8  HAO   H   HCH3  0   0.232  12.8090  -0.2966   0.0146
 DB8  HAOA  H   HCH3  0   0.232  12.4266   0.8790  -1.2439
 DB8  HAOB  H   HCH3  0   0.190  12.1764   1.2964   0.4587
 DB8  HAP   H   HCH2  0   0.239   7.7422   1.0766  -1.3067
 DB8  HAPA  H   HCH2  0   0.191   8.4730  -0.4488  -1.8137
 DB8  HAQ   H   HCH2  0   0.190   9.0324  -2.1389  -0.0307
 DB8  HAQA  H   HCH2  0   0.237   8.6400  -1.7128   1.6388
 DB8  HAR   H   HCH2  0   0.234  10.1358   1.3251  -1.7960
 DB8  HARA  H   HCH2  0   0.188   9.7467   1.7645  -0.1293
 DB8  HAS   H   HCH2  0   0.187  10.2948   0.0672   1.6690
 DB8  HASA  H   HCH2  0   0.234  11.0450  -1.4462   1.1482
 DB8  HNAU  H   HNH1  0   0.424  -2.7841   1.3560  -0.6008
 DB8  H01   H   HCH3  0   0.270  -8.0338   1.8894  -3.6487
 DB8  H01A  H   HCH3  0   0.238  -6.5531   2.5514  -2.9335
 DB8  H01B  H   HCH3  0   0.238  -6.5636   0.8985  -3.5960
 DB8  CAG   C   CSP   0   0.023  -3.9157  -2.3696  -0.5261
 DB8  NAU   N   NH1   0  -0.789  -3.1163   0.4637  -0.2701
 DB8  OAW   O   O2    0  -0.456   3.2185   0.5498   0.0487
 DB8  O02   O   O2    0  -0.451  -7.6264   1.1525  -1.8202

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
 DB8  CAA  OAV   single    1.415  0.020  1.415
 DB8  CAA  HAA   single    0.970  0.020  1.090
 DB8  CAA  HAAA  single    0.970  0.020  1.090
 DB8  CAA  HAAB  single    0.970  0.020  1.090
 DB8  CAX  O02   single    1.334  0.020  1.334
 DB8  C01  O02   single    1.418  0.020  1.418
 DB8  NBH  CAC   single    1.450  0.020  1.450
 DB8  CAM  CAC   single    1.524  0.020  1.524
 DB8  CAC  HAC   single    0.970  0.020  1.090
 DB8  CAC  HACA  single    0.970  0.020  1.090
 DB8  CAG  NAD   triple    1.154  0.020  1.154
 DB8  CL1  CAY   single    1.724  0.020  1.724
 DB8  CL2  CAZ   single    1.724  0.020  1.724
 DB8  CBA  CAG   single    1.419  0.020  1.419
 DB8  CBA  CAH   aromatic  1.414  0.020  1.414
 DB8  NAT  CAH   aromatic  1.298  0.020  1.298
 DB8  CAH  HAH   single    0.930  0.020  1.080
 DB8  CAI  CAZ   aromatic  1.386  0.020  1.386
 DB8  CAI  CAY   aromatic  1.379  0.020  1.379
 DB8  CAI  HAI   single    0.930  0.020  1.080
 DB8  CBB  CAJ   aromatic  1.392  0.020  1.392
 DB8  CAX  CAJ   aromatic  1.388  0.020  1.388
 DB8  CAJ  HAJ   single    0.930  0.020  1.080
 DB8  CBD  CAK   aromatic  1.369  0.020  1.369
 DB8  CAK  CBF   aromatic  1.411  0.020  1.411
 DB8  CAK  HAK   single    0.930  0.020  1.080
 DB8  CBC  CAL   aromatic  1.368  0.020  1.368
 DB8  CAL  CBG   aromatic  1.416  0.020  1.416
 DB8  CAL  HAL   single    0.930  0.020  1.080
 DB8  CAM  CAN   single    1.514  0.020  1.514
 DB8  CAM  HAM   single    0.970  0.020  1.090
 DB8  CAM  HAMA  single    0.970  0.020  1.090
 DB8  OAW  CAN   single    1.422  0.020  1.422
 DB8  CAN  HAN   single    0.970  0.020  1.090
 DB8  CAN  HANA  single    0.970  0.020  1.090
 DB8  CAO  NBI   single    1.444  0.020  1.444
 DB8  CAO  HAO   single    0.970  0.020  1.090
 DB8  CAO  HAOA  single    0.970  0.020  1.090
 DB8  CAO  HAOB  single    0.970  0.020  1.090
 DB8  NBH  CAP   single    1.452  0.020  1.452
 DB8  CAR  CAP   single    1.517  0.020  1.517
 DB8  CAP  HAP   single    0.970  0.020  1.090
 DB8  CAP  HAPA  single    0.970  0.020  1.090
 DB8  CAS  CAQ   single    1.516  0.020  1.516
 DB8  CAQ  NBH   single    1.452  0.020  1.452
 DB8  CAQ  HAQ   single    0.970  0.020  1.090
 DB8  CAQ  HAQA  single    0.970  0.020  1.090
 DB8  NBI  CAR   single    1.448  0.020  1.448
 DB8  CAR  HAR   single    0.970  0.020  1.090
 DB8  CAR  HARA  single    0.970  0.020  1.090
 DB8  CAS  NBI   single    1.448  0.020  1.448
 DB8  CAS  HAS   single    0.970  0.020  1.090
 DB8  CAS  HASA  single    0.970  0.020  1.090
 DB8  CBF  NAT   aromatic  1.358  0.020  1.358
 DB8  CBB  NAU   single    1.401  0.020  1.401
 DB8  NAU  CBE   single    1.357  0.020  1.357
 DB8  NAU  HNAU  single    0.860  0.020  1.020
 DB8  OAV  CBC   single    1.338  0.020  1.338
 DB8  OAW  CBD   single    1.333  0.020  1.333
 DB8  CAY  CAX   aromatic  1.401  0.020  1.401
 DB8  CAZ  CBB   aromatic  1.390  0.020  1.390
 DB8  CBE  CBA   aromatic  1.397  0.020  1.397
 DB8  CBC  CBD   aromatic  1.431  0.020  1.431
 DB8  CBG  CBE   aromatic  1.427  0.020  1.427
 DB8  CBG  CBF   aromatic  1.409  0.020  1.409
 DB8  C01  H01   single    0.970  0.020  1.090
 DB8  C01  H01A  single    0.970  0.020  1.090
 DB8  C01  H01B  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
 DB8  HAAB  CAA  HAAA  109.06  3.000
 DB8  HAAB  CAA  HAA   108.88  3.000
 DB8  HAAA  CAA  HAA   108.89  3.000
 DB8  HAAB  CAA  OAV   111.74  3.000
 DB8  HAAA  CAA  OAV   111.72  3.000
 DB8  HAA   CAA  OAV   106.45  3.000
 DB8  HACA  CAC  HAC   106.06  3.000
 DB8  HACA  CAC  NBH   111.45  3.000
 DB8  HAC   CAC  NBH   107.74  3.000
 DB8  HACA  CAC  CAM   109.85  3.000
 DB8  HAC   CAC  CAM   108.44  3.000
 DB8  NBH   CAC  CAM   113.00  3.000
 DB8  HAH   CAH  CBA   118.15  3.000
 DB8  HAH   CAH  NAT   117.27  3.000
 DB8  CBA   CAH  NAT   124.58  3.000
 DB8  HAI   CAI  CAZ   120.19  3.000
 DB8  HAI   CAI  CAY   120.00  3.000
 DB8  CAZ   CAI  CAY   119.81  3.000
 DB8  HAJ   CAJ  CBB   117.87  3.000
 DB8  HAJ   CAJ  CAX   120.93  3.000
 DB8  CBB   CAJ  CAX   121.19  3.000
 DB8  HAK   CAK  CBF   117.09  3.000
 DB8  HAK   CAK  CBD   121.74  3.000
 DB8  CBF   CAK  CBD   121.18  3.000
 DB8  HAL   CAL  CBG   119.89  3.000
 DB8  HAL   CAL  CBC   118.95  3.000
 DB8  CBG   CAL  CBC   121.15  3.000
 DB8  HAMA  CAM  HAM   107.45  3.000
 DB8  HAMA  CAM  CAN   108.90  3.000
 DB8  HAM   CAM  CAN   110.03  3.000
 DB8  HAMA  CAM  CAC   110.96  3.000
 DB8  HAM   CAM  CAC   109.15  3.000
 DB8  CAN   CAM  CAC   110.31  3.000
 DB8  HANA  CAN  HAN   107.54  3.000
 DB8  HANA  CAN  OAW   109.97  3.000
 DB8  HAN   CAN  OAW   110.08  3.000
 DB8  HANA  CAN  CAM   110.74  3.000
 DB8  HAN   CAN  CAM   110.39  3.000
 DB8  OAW   CAN  CAM   108.14  3.000
 DB8  HAOB  CAO  HAOA  107.71  3.000
 DB8  HAOB  CAO  HAO   107.67  3.000
 DB8  HAOA  CAO  HAO   107.86  3.000
 DB8  HAOB  CAO  NBI   113.36  3.000
 DB8  HAOA  CAO  NBI   110.07  3.000
 DB8  HAO   CAO  NBI   109.99  3.000
 DB8  HAPA  CAP  HAP   107.06  3.000
 DB8  HAPA  CAP  NBH   111.31  3.000
 DB8  HAP   CAP  NBH   110.08  3.000
 DB8  HAPA  CAP  CAR   109.14  3.000
 DB8  HAP   CAP  CAR   108.39  3.000
 DB8  NBH   CAP  CAR   110.75  3.000
 DB8  HAQA  CAQ  HAQ   107.11  3.000
 DB8  HAQA  CAQ  NBH   109.00  3.000
 DB8  HAQ   CAQ  NBH   111.69  3.000
 DB8  HAQA  CAQ  CAS   109.04  3.000
 DB8  HAQ   CAQ  CAS   109.18  3.000
 DB8  NBH   CAQ  CAS   110.73  3.000
 DB8  HARA  CAR  HAR   107.03  3.000
 DB8  HARA  CAR  NBI   111.64  3.000
 DB8  HAR   CAR  NBI   109.13  3.000
 DB8  HARA  CAR  CAP   109.18  3.000
 DB8  HAR   CAR  CAP   108.99  3.000
 DB8  NBI   CAR  CAP   110.77  3.000
 DB8  HASA  CAS  HAS   107.10  3.000
 DB8  HASA  CAS  NBI   109.24  3.000
 DB8  HAS   CAS  NBI   111.67  3.000
 DB8  HASA  CAS  CAQ   109.09  3.000
 DB8  HAS   CAS  CAQ   109.08  3.000
 DB8  NBI   CAS  CAQ   110.58  3.000
 DB8  CBF   NAT  CAH   117.50  3.000
 DB8  CBC   OAV  CAA   118.28  3.000
 DB8  CAY   CAX  CAJ   118.18  3.000
 DB8  CAY   CAX  O02   116.98  3.000
 DB8  CAJ   CAX  O02   124.84  3.000
 DB8  CAX   CAY  CAI   121.20  3.000
 DB8  CAX   CAY  CL1   119.00  3.000
 DB8  CAI   CAY  CL1   119.80  3.000
 DB8  CBB   CAZ  CAI   120.17  3.000
 DB8  CBB   CAZ  CL2   120.59  3.000
 DB8  CAI   CAZ  CL2   119.23  3.000
 DB8  CBE   CBA  CAH   119.29  3.000
 DB8  CBE   CBA  CAG   124.22  3.000
 DB8  CAH   CBA  CAG   116.36  3.000
 DB8  CAZ   CBB  NAU   121.51  3.000
 DB8  CAZ   CBB  CAJ   119.42  3.000
 DB8  NAU   CBB  CAJ   119.03  3.000
 DB8  CBD   CBC  OAV   114.73  3.000
 DB8  CBD   CBC  CAL   119.74  3.000
 DB8  OAV   CBC  CAL   125.53  3.000
 DB8  CBC   CBD  OAW   114.90  3.000
 DB8  CBC   CBD  CAK   119.60  3.000
 DB8  OAW   CBD  CAK   125.50  3.000
 DB8  CBG   CBE  CBA   116.79  3.000
 DB8  CBG   CBE  NAU   119.18  3.000
 DB8  CBA   CBE  NAU   124.02  3.000
 DB8  CBG   CBF  NAT   123.36  3.000
 DB8  CBG   CBF  CAK   119.32  3.000
 DB8  NAT   CBF  CAK   117.32  3.000
 DB8  CBF   CBG  CBE   118.44  3.000
 DB8  CBF   CBG  CAL   118.98  3.000
 DB8  CBE   CBG  CAL   122.57  3.000
 DB8  CAQ   NBH  CAP   109.62  3.000
 DB8  CAQ   NBH  CAC   111.37  3.000
 DB8  CAP   NBH  CAC   112.67  3.000
 DB8  CAS   NBI  CAR   110.02  3.000
 DB8  CAS   NBI  CAO   111.90  3.000
 DB8  CAR   NBI  CAO   111.89  3.000
 DB8  H01B  C01  H01A  109.20  3.000
 DB8  H01B  C01  H01   109.02  3.000
 DB8  H01A  C01  H01   108.91  3.000
 DB8  H01B  C01  O02   111.68  3.000
 DB8  H01A  C01  O02   111.69  3.000
 DB8  H01   C01  O02   106.25  3.000
 DB8  CBA   CAG  NAD   180.00  3.000
 DB8  HNAU  NAU  CBE   117.26  3.000
 DB8  HNAU  NAU  CBB   115.37  3.000
 DB8  CBE   NAU  CBB   126.67  3.000
 DB8  CBD   OAW  CAN   118.71  3.000
 DB8  C01   O02  CAX   118.63  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
 DB8  CONST_01  CBG  CBE  CBA  CAH     0.00   0.0  0
 DB8  CONST_02  CAK  CBF  NAT  CAH   180.00   0.0  0
 DB8  CONST_03  CBG  CBF  NAT  CAH     0.00   0.0  0
 DB8  CONST_04  CAJ  CBB  CAZ  CAI     0.00   0.0  0
 DB8  CONST_05  CAJ  CAX  CAY  CAI     0.00   0.0  0
 DB8  CONST_06  CAL  CBC  CBD  CAK     0.00   0.0  0
 DB8  CONST_07  CAL  CBG  CBF  CAK     0.00   0.0  0
 DB8  CONST_08  CBE  CBG  CBF  CAK   180.00   0.0  0
 DB8  CONST_09  CBA  CBE  CBG  CAL   180.00   0.0  0
 DB8  CONST_10  NAT  CBF  CBG  CAL   180.00   0.0  0
 DB8  CONST_11  CBE  CBA  CAH  NAT     0.00   0.0  0
 DB8  CONST_12  CBD  CAK  CBF  NAT   180.00   0.0  0
 DB8  CONST_13  CBE  CBG  CBF  NAT     0.00   0.0  0
 DB8  CONST_14  CAZ  CBB  CAJ  CAX     0.00   0.0  0
 DB8  CONST_15  CAZ  CAI  CAY  CAX     0.00   0.0  0
 DB8  CONST_16  CBB  CAZ  CAI  CAY     0.00   0.0  0
 DB8  CONST_17  CBB  CAJ  CAX  CAY     0.00   0.0  0
 DB8  CONST_18  CBF  NAT  CAH  CBA     0.00   0.0  0
 DB8  CONST_19  CBF  CBG  CBE  CBA     0.00   0.0  0
 DB8  CONST_20  CBE  CBG  CAL  CBC   180.00   0.0  0
 DB8  CONST_21  CBF  CBG  CAL  CBC     0.00   0.0  0
 DB8  CONST_22  CBF  CAK  CBD  CBC     0.00   0.0  0
 DB8  CONST_23  CBG  CBF  CAK  CBD     0.00   0.0  0
 DB8  CONST_24  CBG  CAL  CBC  CBD     0.00   0.0  0
 DB8  CONST_25  CBB  CAJ  CAX  O02   180.00   0.0  0
 DB8  CONST_26  CAI  CAY  CAX  O02   180.00   0.0  0
 DB8  CONST_27  CAZ  CAI  CAY  CL1   180.00   0.0  0
 DB8  CONST_28  CAJ  CAX  CAY  CL1   180.00   0.0  0
 DB8  CONST_29  CAY  CAI  CAZ  CL2   180.00   0.0  0
 DB8  CONST_30  CAJ  CBB  CAZ  CL2   180.00   0.0  0
 DB8  CONST_31  NAT  CAH  CBA  CAG   180.00   0.0  0
 DB8  CONST_32  CBG  CBE  CBA  CAG   180.00   0.0  0
 DB8  CONST_33  NAU  CBE  CBA  CAH   180.00   0.0  0
 DB8  CONST_34  NAU  CBB  CAZ  CAI   180.00   0.0  0
 DB8  CONST_35  OAV  CBC  CBD  CAK   180.00   0.0  0
 DB8  CONST_36  OAW  CBD  CBC  CAL   180.00   0.0  0
 DB8  CONST_37  NAU  CBE  CBG  CAL     0.00   0.0  0
 DB8  CONST_38  CAX  CAJ  CBB  NAU   180.00   0.0  0
 DB8  CONST_39  CBF  CBG  CBE  NAU   180.00   0.0  0
 DB8  CONST_40  CBG  CAL  CBC  OAV   180.00   0.0  0
 DB8  CONST_41  CBF  CAK  CBD  OAW   180.00   0.0  0
 DB8  CONST_42  HAK  CAK  CBF  NAT     0.00   0.0  0
 DB8  CONST_43  HAI  CAI  CAY  CAX   180.00   0.0  0
 DB8  CONST_44  HAJ  CAJ  CAX  CAY   180.00   0.0  0
 DB8  CONST_45  HAL  CAL  CBC  CBD   180.00   0.0  0
 DB8  CONST_46  HAH  CAH  CBA  CBE   180.00   0.0  0
 DB8  Var_01    CAS  CAQ  NBH  CAP    57.68  30.0  1
 DB8  Var_02    CAS  NBI  CAR  CAP   -57.26  30.0  1
 DB8  Var_03    CAR  NBI  CAS  CAQ    57.45  30.0  1
 DB8  Var_04    CAR  CAP  NBH  CAQ   -57.38  30.0  1
 DB8  Var_05    NBI  CAR  CAP  NBH    57.71  30.0  1
 DB8  Var_06    NBI  CAS  CAQ  NBH   -58.21  30.0  1
 DB8  Var_07    CBE  NAU  CBB  CAJ  -120.55  30.0  2
 DB8  Var_08    CBB  NAU  CBE  CBA    15.92  30.0  2
 DB8  Var_09    CAL  CBC  OAV  CAA    -0.37  30.0  2
 DB8  Var_10    CAP  NBH  CAC  CAM   -74.27  30.0  1
 DB8  Var_11    CBC  CBD  OAW  CAN   178.32  30.0  2
 DB8  Var_12    HAO  CAO  NBI  CAR  -177.67  30.0  3
 DB8  Var_13    NBH  CAC  CAM  CAN  -179.69  30.0  3
 DB8  Var_14    H01  C01  O02  CAX   179.41  30.0  3
 DB8  Var_15    HAA  CAA  OAV  CBC  -179.20  30.0  3
 DB8  Var_16    HAN  CAN  OAW  CBD    59.78  30.0  3
 DB8  Var_17    OAW  CAN  CAM  CAC   178.55  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
 DB8  plan-1  CL1  0.020
 DB8  plan-1  CL2  0.020
 DB8  plan-1  CAI  0.020
 DB8  plan-1  CAJ  0.020
 DB8  plan-1  CAX  0.020
 DB8  plan-1  CAY  0.020
 DB8  plan-1  CAZ  0.020
 DB8  plan-1  CBB  0.020
 DB8  plan-1  HAI  0.020
 DB8  plan-1  HAJ  0.020
 DB8  plan-1  NAU  0.020
 DB8  plan-1  O02  0.020
 DB8  plan-2  NAD  0.020
 DB8  plan-2  CAH  0.020
 DB8  plan-2  CAK  0.020
 DB8  plan-2  CAL  0.020
 DB8  plan-2  NAT  0.020
 DB8  plan-2  OAV  0.020
 DB8  plan-2  CBA  0.020
 DB8  plan-2  CBC  0.020
 DB8  plan-2  CBD  0.020
 DB8  plan-2  CBE  0.020
 DB8  plan-2  CBF  0.020
 DB8  plan-2  CBG  0.020
 DB8  plan-2  HAH  0.020
 DB8  plan-2  HAK  0.020
 DB8  plan-2  HAL  0.020
 DB8  plan-2  CAG  0.020
 DB8  plan-2  NAU  0.020
 DB8  plan-2  OAW  0.020

