# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 15:17:42 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
#
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
 ED2  ED2  N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide  ligand  62  35  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ED2
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
 ED2  CAB   C  CH3   0  -0.533   4.1774   1.0375   2.5395
 ED2  NBH   N  NR5   0  -0.439   2.9410   1.2745   3.2482
 ED2  CAQ   C  CR15  0   0.085   2.7586   1.1537   4.5793
 ED2  NAX   N  N     0  -0.449   1.5321   1.4348   4.9392
 ED2  CAP   C  CR15  0  -0.241   0.8876   1.7503   3.7804
 ED2  CBC   C  CR5   0   0.305   1.7398   1.6626   2.7136
 ED2  CAW   C  CH2   0  -0.433   1.4866   1.9063   1.2666
 ED2  NBE   N  NT    0  -0.514   1.5497   0.6953   0.4582
 ED2  CBB   C  CR6   0   0.428   2.4030   0.5296  -0.5929
 ED2  CAN   C  CR16  0  -0.337   2.3023  -0.6012  -1.4354
 ED2  CAL   C  CR16  0  -0.231   3.1752  -0.8028  -2.4790
 ED2  CAZ   C  CR6   0  -0.040   4.1944   0.1128  -2.7485
 ED2  CAF   C  CSP   0   0.038   5.0928  -0.0964  -3.8269
 ED2  NAC   N  NS    0  -0.273   5.8227  -0.2668  -4.7050
 ED2  CAM   C  CR16  0  -0.226   4.3063   1.2407  -1.9326
 ED2  CAO   C  CR16  0  -0.343   3.4370   1.4466  -0.8858
 ED2  CAT   C  CH2   0  -0.336   0.4847  -0.2485   0.7230
 ED2  CAU   C  CH2   0  -0.317  -0.7624   0.0365  -0.1130
 ED2  NBF   N  N     0  -0.567  -1.8101  -0.9510   0.1448
 ED2  SBI   S  S     0   1.356  -2.9277  -0.5561   1.2914
 ED2  OAD   O  OS    0  -0.650  -3.7347  -1.7395   1.5293
 ED2  OAE   O  OS    0  -0.646  -2.2114   0.0687   2.3921
 ED2  CBD   C  CR5   0  -0.122  -3.9386   0.6845   0.5985
 ED2  CAS   C  CR15  0  -0.032  -3.9383   2.0148   0.9189
 ED2  NBG   N  NR5   0  -0.400  -4.8505   2.5673   0.0810
 ED2  CAA   C  CH3   0  -0.519  -5.2162   3.9679   0.0146
 ED2  CAR   C  CR15  0   0.113  -5.3417   1.5734  -0.6953
 ED2  NAY   N  N     0  -0.423  -4.8098   0.4156  -0.4086
 ED2  CAV   C  CH2   0  -0.368  -2.2413  -1.7570  -0.9989
 ED2  CBA   C  CR6   0   0.085  -1.0976  -2.5868  -1.5173
 ED2  CAJ   C  CR16  0  -0.279  -0.4421  -3.4904  -0.6825
 ED2  CAH   C  CR16  0  -0.243   0.6147  -4.2497  -1.1610
 ED2  CAG   C  CR16  0  -0.265   1.0272  -4.1195  -2.4835
 ED2  CAI   C  CR16  0  -0.241   0.3751  -3.2273  -3.3215
 ED2  CAK   C  CR16  0  -0.301  -0.6793  -2.4617  -2.8366
 ED2  HAB   H  HCH3  0   0.263   4.0556   0.2518   1.7977
 ED2  HABA  H  HCH3  0   0.258   4.5229   1.9446   2.0475
 ED2  HABB  H  HCH3  0   0.275   4.9363   0.7254   3.2518
 ED2  HAQ   H  HCR5  0   0.279   3.5616   0.8555   5.2377
 ED2  HAP   H  HCR5  0   0.254  -0.1586   2.0181   3.7548
 ED2  HAW   H  HCH2  0   0.283   0.4876   2.3432   1.1831
 ED2  HAWA  H  HCH2  0   0.290   2.1599   2.6630   0.8713
 ED2  HAN   H  HCR6  0   0.272   1.5298  -1.3408  -1.2888
 ED2  HAL   H  HCR6  0   0.271   3.0592  -1.6831  -3.0974
 ED2  HAM   H  HCR6  0   0.276   5.0858   1.9681  -2.1162
 ED2  HAO   H  HCR6  0   0.270   3.5862   2.3351  -0.2915
 ED2  HAT   H  HCH2  0   0.266   0.8226  -1.2715   0.5585
 ED2  HATA  H  HCH2  0   0.287   0.2362  -0.1856   1.7816
 ED2  HAU   H  HCH2  0   0.264  -1.1195   1.0555   0.0680
 ED2  HAUA  H  HCH2  0   0.276  -0.5231  -0.0044  -1.1767
 ED2  HAS   H  HCR5  0   0.319  -3.3920   2.5876   1.6492
 ED2  HAA   H  HCH3  0   0.271  -4.3765   4.5618  -0.3388
 ED2  HAAA  H  HCH3  0   0.271  -6.0468   4.0823  -0.6757
 ED2  HAAB  H  HCH3  0   0.272  -5.5214   4.3226   0.9955
 ED2  HAR   H  HCR5  0   0.298  -6.0909   1.7542  -1.4509
 ED2  HAV   H  HCH2  0   0.288  -3.0515  -2.4123  -0.6831
 ED2  HAVA  H  HCH2  0   0.261  -2.6332  -1.1222  -1.7995
 ED2  HAJ   H  HCR6  0   0.257  -0.7564  -3.5957   0.3493
 ED2  HAH   H  HCR6  0   0.259   1.1181  -4.9458  -0.5027
 ED2  HAG   H  HCR6  0   0.260   1.8539  -4.7109  -2.8555
 ED2  HAI   H  HCR6  0   0.260   0.6912  -3.1171  -4.3508
 ED2  HAK   H  HCR6  0   0.257  -1.1768  -1.7564  -3.4918

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
 ED2  CAB  NBH   single    1.445  0.020  1.445
 ED2  CAB  HAB   single    0.970  0.020  1.090
 ED2  CAB  HABA  single    0.970  0.020  1.090
 ED2  CAB  HABB  single    0.970  0.020  1.090
 ED2  CBC  NBH   aromatic  1.371  0.020  1.371
 ED2  NBH  CAQ   aromatic  1.349  0.020  1.349
 ED2  CAQ  NAX   aromatic  1.309  0.020  1.309
 ED2  CAQ  HAQ   single    0.930  0.020  1.080
 ED2  CAP  NAX   aromatic  1.363  0.020  1.363
 ED2  CBC  CAP   aromatic  1.368  0.020  1.368
 ED2  CAP  HAP   single    0.930  0.020  1.080
 ED2  CAW  CBC   single    1.489  0.020  1.489
 ED2  NBE  CAW   single    1.457  0.020  1.457
 ED2  CAW  HAW   single    0.970  0.020  1.090
 ED2  CAW  HAWA  single    0.970  0.020  1.090
 ED2  CAT  NBE   single    1.447  0.020  1.447
 ED2  NBE  CBB   single    1.364  0.020  1.364
 ED2  CAN  CBB   aromatic  1.414  0.020  1.414
 ED2  CBB  CAO   aromatic  1.413  0.020  1.413
 ED2  CAN  CAL   aromatic  1.375  0.020  1.375
 ED2  CAN  HAN   single    0.930  0.020  1.080
 ED2  CAL  CAZ   aromatic  1.396  0.020  1.396
 ED2  CAL  HAL   single    0.930  0.020  1.080
 ED2  CAZ  CAM   aromatic  1.397  0.020  1.397
 ED2  CAZ  CAF   single    1.419  0.020  1.419
 ED2  CAF  NAC   triple    1.155  0.020  1.155
 ED2  CAO  CAM   aromatic  1.376  0.020  1.376
 ED2  CAM  HAM   single    0.930  0.020  1.080
 ED2  CAO  HAO   single    0.930  0.020  1.080
 ED2  CAT  CAU   single    1.528  0.020  1.528
 ED2  CAT  HAT   single    0.970  0.020  1.090
 ED2  CAT  HATA  single    0.970  0.020  1.090
 ED2  NBF  CAU   single    1.463  0.020  1.463
 ED2  CAU  HAU   single    0.970  0.020  1.090
 ED2  CAU  HAUA  single    0.970  0.020  1.090
 ED2  CAV  NBF   single    1.464  0.020  1.464
 ED2  SBI  NBF   single    1.649  0.020  1.649
 ED2  OAE  SBI   double    1.454  0.020  1.454
 ED2  SBI  OAD   double    1.452  0.020  1.452
 ED2  SBI  CBD   single    1.744  0.020  1.744
 ED2  CAS  CBD   aromatic  1.368  0.020  1.368
 ED2  CBD  NAY   aromatic  1.359  0.020  1.359
 ED2  CAS  NBG   aromatic  1.356  0.020  1.356
 ED2  CAS  HAS   single    0.930  0.020  1.080
 ED2  CAA  NBG   single    1.449  0.020  1.449
 ED2  NBG  CAR   aromatic  1.353  0.020  1.353
 ED2  CAA  HAA   single    0.970  0.020  1.090
 ED2  CAA  HAAA  single    0.970  0.020  1.090
 ED2  CAA  HAAB  single    0.970  0.020  1.090
 ED2  NAY  CAR   aromatic  1.306  0.020  1.306
 ED2  CAR  HAR   single    0.930  0.020  1.080
 ED2  CBA  CAV   single    1.505  0.020  1.505
 ED2  CAV  HAV   single    0.970  0.020  1.090
 ED2  CAV  HAVA  single    0.970  0.020  1.090
 ED2  CAK  CBA   aromatic  1.390  0.020  1.390
 ED2  CBA  CAJ   aromatic  1.394  0.020  1.394
 ED2  CAJ  CAH   aromatic  1.386  0.020  1.386
 ED2  CAJ  HAJ   single    0.930  0.020  1.080
 ED2  CAG  CAH   aromatic  1.391  0.020  1.391
 ED2  CAH  HAH   single    0.930  0.020  1.080
 ED2  CAI  CAG   aromatic  1.387  0.020  1.387
 ED2  CAG  HAG   single    0.930  0.020  1.080
 ED2  CAK  CAI   aromatic  1.390  0.020  1.390
 ED2  CAI  HAI   single    0.930  0.020  1.080
 ED2  CAK  HAK   single    0.930  0.020  1.080

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
 ED2  HABB  CAB  HABA  108.30  3.000
 ED2  HABB  CAB  HAB   108.53  3.000
 ED2  HABA  CAB  HAB   109.23  3.000
 ED2  HABB  CAB  NBH   108.86  3.000
 ED2  HABA  CAB  NBH   110.91  3.000
 ED2  HAB   CAB  NBH   110.93  3.000
 ED2  CBC   NBH  CAQ   106.96  3.000
 ED2  CAQ   NBH  CAB   125.81  3.000
 ED2  CBC   NBH  CAB   127.23  3.000
 ED2  HAQ   CAQ  NAX   126.03  3.000
 ED2  HAQ   CAQ  NBH   121.70  3.000
 ED2  NAX   CAQ  NBH   112.27  3.000
 ED2  CAP   NAX  CAQ   105.01  3.000
 ED2  HAP   CAP  CBC   126.92  3.000
 ED2  HAP   CAP  NAX   122.38  3.000
 ED2  CBC   CAP  NAX   110.70  3.000
 ED2  CAW   CBC  CAP   129.88  3.000
 ED2  CAW   CBC  NBH   125.05  3.000
 ED2  CAP   CBC  NBH   105.06  3.000
 ED2  HAWA  CAW  HAW   105.06  3.000
 ED2  HAWA  CAW  NBE   110.47  3.000
 ED2  HAW   CAW  NBE   109.22  3.000
 ED2  HAWA  CAW  CBC   111.21  3.000
 ED2  HAW   CAW  CBC   107.16  3.000
 ED2  NBE   CAW  CBC   113.31  3.000
 ED2  CAT   NBE  CBB   121.47  3.000
 ED2  CBB   NBE  CAW   123.74  3.000
 ED2  CAT   NBE  CAW   114.11  3.000
 ED2  CAO   CBB  CAN   116.60  3.000
 ED2  CAO   CBB  NBE   122.61  3.000
 ED2  CAN   CBB  NBE   120.78  3.000
 ED2  HAN   CAN  CAL   117.18  3.000
 ED2  HAN   CAN  CBB   121.20  3.000
 ED2  CAL   CAN  CBB   121.61  3.000
 ED2  HAL   CAL  CAZ   120.09  3.000
 ED2  HAL   CAL  CAN   119.01  3.000
 ED2  CAZ   CAL  CAN   120.90  3.000
 ED2  CAM   CAZ  CAF   120.82  3.000
 ED2  CAF   CAZ  CAL   120.80  3.000
 ED2  CAM   CAZ  CAL   118.38  3.000
 ED2  NAC   CAF  CAZ   180.00  3.000
 ED2  HAM   CAM  CAO   118.92  3.000
 ED2  HAM   CAM  CAZ   120.11  3.000
 ED2  CAO   CAM  CAZ   120.97  3.000
 ED2  HAO   CAO  CAM   117.05  3.000
 ED2  HAO   CAO  CBB   121.42  3.000
 ED2  CAM   CAO  CBB   121.53  3.000
 ED2  HATA  CAT  HAT   105.76  3.000
 ED2  HATA  CAT  CAU   109.55  3.000
 ED2  HAT   CAT  CAU   110.21  3.000
 ED2  HATA  CAT  NBE   107.94  3.000
 ED2  HAT   CAT  NBE   110.88  3.000
 ED2  CAU   CAT  NBE   112.26  3.000
 ED2  HAUA  CAU  HAU   105.52  3.000
 ED2  HAUA  CAU  NBF   107.68  3.000
 ED2  HAU   CAU  NBF   111.45  3.000
 ED2  HAUA  CAU  CAT   110.32  3.000
 ED2  HAU   CAU  CAT   110.44  3.000
 ED2  NBF   CAU  CAT   111.24  3.000
 ED2  CAV   NBF  SBI   118.38  3.000
 ED2  SBI   NBF  CAU   116.51  3.000
 ED2  CAV   NBF  CAU   116.42  3.000
 ED2  CBD   SBI  OAE   106.29  3.000
 ED2  CBD   SBI  OAD   108.83  3.000
 ED2  OAE   SBI  OAD   119.99  3.000
 ED2  CBD   SBI  NBF   106.68  3.000
 ED2  OAD   SBI  NBF   107.18  3.000
 ED2  OAE   SBI  NBF   107.17  3.000
 ED2  NAY   CBD  CAS   111.48  3.000
 ED2  NAY   CBD  SBI   121.70  3.000
 ED2  CAS   CBD  SBI   126.76  3.000
 ED2  HAS   CAS  NBG   122.92  3.000
 ED2  HAS   CAS  CBD   132.53  3.000
 ED2  NBG   CAS  CBD   104.55  3.000
 ED2  CAR   NBG  CAA   126.30  3.000
 ED2  CAR   NBG  CAS   107.41  3.000
 ED2  CAA   NBG  CAS   126.28  3.000
 ED2  HAAB  CAA  HAAA  108.94  3.000
 ED2  HAAB  CAA  HAA   109.38  3.000
 ED2  HAAA  CAA  HAA   109.05  3.000
 ED2  HAAB  CAA  NBG   110.18  3.000
 ED2  HAAA  CAA  NBG   108.90  3.000
 ED2  HAA   CAA  NBG   110.36  3.000
 ED2  HAR   CAR  NAY   125.80  3.000
 ED2  HAR   CAR  NBG   122.03  3.000
 ED2  NAY   CAR  NBG   112.17  3.000
 ED2  CAR   NAY  CBD   104.38  3.000
 ED2  HAVA  CAV  HAV   107.15  3.000
 ED2  HAVA  CAV  CBA   109.88  3.000
 ED2  HAV   CAV  CBA   109.49  3.000
 ED2  HAVA  CAV  NBF   110.95  3.000
 ED2  HAV   CAV  NBF   108.89  3.000
 ED2  CBA   CAV  NBF   110.41  3.000
 ED2  CAK   CBA  CAJ   119.04  3.000
 ED2  CAJ   CBA  CAV   120.56  3.000
 ED2  CAK   CBA  CAV   120.40  3.000
 ED2  HAJ   CAJ  CAH   119.77  3.000
 ED2  HAJ   CAJ  CBA   119.79  3.000
 ED2  CAH   CAJ  CBA   120.45  3.000
 ED2  HAH   CAH  CAG   120.03  3.000
 ED2  HAH   CAH  CAJ   119.79  3.000
 ED2  CAG   CAH  CAJ   120.18  3.000
 ED2  HAG   CAG  CAI   120.19  3.000
 ED2  HAG   CAG  CAH   120.14  3.000
 ED2  CAI   CAG  CAH   119.68  3.000
 ED2  HAI   CAI  CAK   119.81  3.000
 ED2  HAI   CAI  CAG   120.19  3.000
 ED2  CAK   CAI  CAG   120.00  3.000
 ED2  HAK   CAK  CAI   119.71  3.000
 ED2  HAK   CAK  CBA   119.64  3.000
 ED2  CAI   CAK  CBA   120.65  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
 ED2  CONST_01  NAX  CAP  CBC  NBH     0.00   0.0  0
 ED2  CONST_02  CAP  NAX  CAQ  NBH     0.00   0.0  0
 ED2  CONST_03  CAP  CBC  NBH  CAQ     0.00   0.0  0
 ED2  CONST_04  CBC  CAP  NAX  CAQ     0.00   0.0  0
 ED2  CONST_05  CBC  NBH  CAQ  NAX     0.00   0.0  0
 ED2  CONST_06  CAZ  CAL  CAN  CBB     0.00   0.0  0
 ED2  CONST_07  CAZ  CAM  CAO  CBB     0.00   0.0  0
 ED2  CONST_08  CAM  CAO  CBB  CAN     0.00   0.0  0
 ED2  CONST_09  CAM  CAZ  CAL  CAN     0.00   0.0  0
 ED2  CONST_10  CAO  CBB  CAN  CAL     0.00   0.0  0
 ED2  CONST_11  CAO  CAM  CAZ  CAL     0.00   0.0  0
 ED2  CONST_12  CAR  NBG  CAS  CBD     0.00   0.0  0
 ED2  CONST_13  NBG  CAR  NAY  CBD     0.00   0.0  0
 ED2  CONST_14  CAR  NAY  CBD  CAS     0.00   0.0  0
 ED2  CONST_15  NAY  CAR  NBG  CAS     0.00   0.0  0
 ED2  CONST_16  NAY  CBD  CAS  NBG     0.00   0.0  0
 ED2  CONST_17  CAG  CAI  CAK  CBA     0.00   0.0  0
 ED2  CONST_18  CAG  CAH  CAJ  CBA     0.00   0.0  0
 ED2  CONST_19  CAI  CAK  CBA  CAJ     0.00   0.0  0
 ED2  CONST_20  CAI  CAG  CAH  CAJ     0.00   0.0  0
 ED2  CONST_21  CAK  CBA  CAJ  CAH     0.00   0.0  0
 ED2  CONST_22  CAK  CAI  CAG  CAH     0.00   0.0  0
 ED2  CONST_23  CAP  CBC  NBH  CAB   180.00   0.0  0
 ED2  CONST_24  NAX  CAQ  NBH  CAB   180.00   0.0  0
 ED2  CONST_25  CAW  CBC  NBH  CAQ   180.00   0.0  0
 ED2  CONST_26  CAW  CBC  CAP  NAX   180.00   0.0  0
 ED2  CONST_27  CAL  CAN  CBB  NBE   180.00   0.0  0
 ED2  CONST_28  CAM  CAO  CBB  NBE   180.00   0.0  0
 ED2  CONST_29  CAF  CAZ  CAL  CAN   180.00   0.0  0
 ED2  CONST_30  CAO  CAM  CAZ  CAF   180.00   0.0  0
 ED2  CONST_31  NBG  CAS  CBD  SBI   180.00   0.0  0
 ED2  CONST_32  CAR  NAY  CBD  SBI   180.00   0.0  0
 ED2  CONST_33  CAA  NBG  CAS  CBD   180.00   0.0  0
 ED2  CONST_34  NAY  CAR  NBG  CAA   180.00   0.0  0
 ED2  CONST_35  CAI  CAK  CBA  CAV   180.00   0.0  0
 ED2  CONST_36  CAH  CAJ  CBA  CAV   180.00   0.0  0
 ED2  CONST_37  HAP  CAP  CBC  NBH   180.00   0.0  0
 ED2  CONST_38  HAQ  CAQ  NAX  CAP   180.00   0.0  0
 ED2  CONST_39  HAL  CAL  CAN  CBB   180.00   0.0  0
 ED2  CONST_40  HAM  CAM  CAO  CBB   180.00   0.0  0
 ED2  CONST_41  HAO  CAO  CBB  CAN   180.00   0.0  0
 ED2  CONST_42  HAN  CAN  CAL  CAZ   180.00   0.0  0
 ED2  CONST_43  HAR  CAR  NAY  CBD   180.00   0.0  0
 ED2  CONST_44  HAS  CAS  NBG  CAR   180.00   0.0  0
 ED2  CONST_45  HAI  CAI  CAK  CBA   180.00   0.0  0
 ED2  CONST_46  HAH  CAH  CAJ  CBA   180.00   0.0  0
 ED2  CONST_47  HAK  CAK  CBA  CAJ   180.00   0.0  0
 ED2  CONST_48  HAG  CAG  CAH  CAJ   180.00   0.0  0
 ED2  CONST_49  HAJ  CAJ  CAH  CAG   180.00   0.0  0
 ED2  CONST_50  CAN  CBB  NBE  CAW   180.00   0.0  0
 ED2  CONST_51  CAO  CBB  NBE  CAW     0.00   0.0  0
 ED2  CONST_52  CAT  NBE  CBB  CAN     0.00   0.0  0
 ED2  CONST_53  CAT  NBE  CBB  CAO   180.00   0.0  0
 ED2  Var_01    NBE  CAW  CBC  NBH    67.79  30.0  1
 ED2  Var_02    CBB  NBE  CAW  CBC  -121.83  30.0  1
 ED2  Var_03    CAK  CBA  CAV  NBF  -121.88  30.0  2
 ED2  Var_04    CAS  CBD  SBI  NBF  -106.95  30.0  2
 ED2  Var_05    HAB  CAB  NBH  CAQ   120.49  30.0  2
 ED2  Var_06    HAA  CAA  NBG  CAS    66.45  30.0  2
 ED2  Var_07    CAU  CAT  NBE  CBB   -83.74  30.0  2
 ED2  Var_08    CBA  CAV  NBF  CAU    62.47  30.0  2
 ED2  Var_09    CBD  SBI  NBF  CAU    72.12  30.0  2
 ED2  Var_10    NBF  CAU  CAT  NBE   178.44  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
 ED2  plan-1  CAB  0.020
 ED2  plan-1  NBH  0.020
 ED2  plan-1  CAQ  0.020
 ED2  plan-1  NAX  0.020
 ED2  plan-1  CAP  0.020
 ED2  plan-1  CBC  0.020
 ED2  plan-1  CAW  0.020
 ED2  plan-1  HAQ  0.020
 ED2  plan-1  HAP  0.020
 ED2  plan-2  SBI  0.020
 ED2  plan-2  CBD  0.020
 ED2  plan-2  CAS  0.020
 ED2  plan-2  NBG  0.020
 ED2  plan-2  CAA  0.020
 ED2  plan-2  CAR  0.020
 ED2  plan-2  NAY  0.020
 ED2  plan-2  HAS  0.020
 ED2  plan-2  HAR  0.020
 ED2  plan-3  NBE  0.020
 ED2  plan-3  CBB  0.020
 ED2  plan-3  CAN  0.020
 ED2  plan-3  CAL  0.020
 ED2  plan-3  CAZ  0.020
 ED2  plan-3  CAF  0.020
 ED2  plan-3  NAC  0.020
 ED2  plan-3  CAM  0.020
 ED2  plan-3  CAO  0.020
 ED2  plan-3  HAN  0.020
 ED2  plan-3  HAL  0.020
 ED2  plan-3  HAM  0.020
 ED2  plan-3  HAO  0.020
 ED2  plan-4  CAV  0.020
 ED2  plan-4  CBA  0.020
 ED2  plan-4  CAJ  0.020
 ED2  plan-4  CAH  0.020
 ED2  plan-4  CAG  0.020
 ED2  plan-4  CAI  0.020
 ED2  plan-4  CAK  0.020
 ED2  plan-4  HAJ  0.020
 ED2  plan-4  HAH  0.020
 ED2  plan-4  HAG  0.020
 ED2  plan-4  HAI  0.020
 ED2  plan-4  HAK  0.020
 ED2  plan-5  CAW  0.020
 ED2  plan-5  NBE  0.020
 ED2  plan-5  CBB  0.020
 ED2  plan-5  CAT  0.020

