# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 09:02:31 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N
#
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
 ED7  ED7  N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide  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_ED7
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
 ED7  CAA   C  CH3   0  -0.743  -5.0495  -2.8977   0.4609
 ED7  CBA   C  CR6   0   0.128  -4.7067  -1.5922   1.1195
 ED7  CAL   C  CR16  0  -0.300  -5.4141  -1.1960   2.2506
 ED7  CAJ   C  CR16  0  -0.224  -5.1370  -0.0073   2.9114
 ED7  CAK   C  CR16  0  -0.266  -4.1341   0.8264   2.4467
 ED7  CAQ   C  CR16  0  -0.202  -3.4130   0.4627   1.3195
 ED7  CBF   C  CR6   0  -0.229  -3.6949  -0.7311   0.6699
 ED7  SBJ   S  S     0   1.393  -2.7738  -1.1775  -0.7911
 ED7  OAD   O  OS    0  -0.650  -2.1678  -2.4758  -0.5288
 ED7  OAE   O  OS    0  -0.649  -3.6526  -1.0305  -1.9428
 ED7  NBH   N  N     0  -0.580  -1.5683  -0.0856  -0.9460
 ED7  CAX   C  CH2   0  -0.428  -1.6204   1.0090  -1.9189
 ED7  CBC   C  CR6   0   0.126  -2.1629   2.2882  -1.3431
 ED7  CAM   C  CR16  0  -0.291  -1.3132   3.2251  -0.7623
 ED7  CAH   C  CR16  0  -0.243  -1.8254   4.3714  -0.1676
 ED7  CAG   C  CR16  0  -0.260  -3.1954   4.5933  -0.1557
 ED7  CAI   C  CR16  0  -0.236  -4.0498   3.6711  -0.7476
 ED7  CAN   C  CR16  0  -0.283  -3.5357   2.5262  -1.3373
 ED7  CAW   C  CH2   0  -0.330  -0.3991  -0.2043  -0.0903
 ED7  CAV   C  CH2   0  -0.356   0.7487  -0.9337  -0.7905
 ED7  NBG   N  NT    0  -0.506   1.9563  -0.9218   0.0075
 ED7  CBD   C  CR6   0   0.416   2.6986   0.2200   0.1243
 ED7  CAR   C  CR16  0  -0.324   3.6841   0.3606   1.1233
 ED7  CAO   C  CR16  0  -0.226   4.4292   1.5134   1.2361
 ED7  CBB   C  CR6   0  -0.039   4.2299   2.5826   0.3612
 ED7  CAF   C  CSP   0   0.040   5.0005   3.7697   0.4796
 ED7  NAC   N  NS    0  -0.270   5.6279   4.7338   0.5752
 ED7  CAP   C  CR16  0  -0.229   3.2586   2.4613  -0.6345
 ED7  CAS   C  CR16  0  -0.344   2.5113   1.3109  -0.7515
 ED7  CAY   C  CH2   0  -0.446   2.1740  -2.0481   0.9039
 ED7  CBE   C  CR5   0   0.315   3.4565  -2.7752   0.6753
 ED7  CAT   C  CR15  0  -0.252   4.4588  -3.1017   1.5474
 ED7  NAZ   N  N     0  -0.448   5.4332  -3.8163   0.9163
 ED7  CAU   C  CR15  0   0.082   5.0284  -3.9206  -0.3235
 ED7  NBI   N  NR5   0  -0.438   3.8397  -3.3142  -0.5254
 ED7  CAB   C  CH3   0  -0.533   3.1283  -3.2572  -1.7817
 ED7  HAA   H  HCH3  0   0.250  -5.1860  -2.7972  -0.6148
 ED7  HAAA  H  HCH3  0   0.263  -4.2692  -3.6405   0.6241
 ED7  HAAB  H  HCH3  0   0.256  -5.9745  -3.2943   0.8743
 ED7  HAL   H  HCR6  0   0.263  -6.2033  -1.8378   2.6226
 ED7  HAJ   H  HCR6  0   0.268  -5.7090   0.2648   3.7887
 ED7  HAK   H  HCR6  0   0.268  -3.9101   1.7580   2.9479
 ED7  HAQ   H  HCR6  0   0.283  -2.6423   1.1249   0.9520
 ED7  HAX   H  HCH2  0   0.283  -0.6000   1.1582  -2.2777
 ED7  HAXA  H  HCH2  0   0.297  -2.2015   0.6950  -2.7830
 ED7  HAM   H  HCR6  0   0.243  -0.2402   3.0676  -0.7812
 ED7  HAH   H  HCR6  0   0.259  -1.1540   5.0918   0.2817
 ED7  HAG   H  HCR6  0   0.259  -3.5964   5.4861   0.3058
 ED7  HAI   H  HCR6  0   0.257  -5.1180   3.8449  -0.7489
 ED7  HAN   H  HCR6  0   0.256  -4.2069   1.8078  -1.7929
 ED7  HAW   H  HCH2  0   0.274  -0.0929   0.7997   0.2127
 ED7  HAWA  H  HCH2  0   0.286  -0.6528  -0.7237   0.8356
 ED7  HAV   H  HCH2  0   0.281   0.4543  -1.9659  -0.9704
 ED7  HAVA  H  HCH2  0   0.267   0.9336  -0.5089  -1.7790
 ED7  HAR   H  HCR6  0   0.278   3.8777  -0.4316   1.8286
 ED7  HAO   H  HCR6  0   0.277   5.1731   1.5850   2.0181
 ED7  HAP   H  HCR6  0   0.278   3.0866   3.2739  -1.3278
 ED7  HAS   H  HCR6  0   0.274   1.7869   1.2701  -1.5511
 ED7  HAY   H  HCH2  0   0.282   2.1394  -1.7377   1.9528
 ED7  HAYA  H  HCH2  0   0.295   1.3302  -2.7276   0.7728
 ED7  HAT   H  HCR5  0   0.257   4.5187  -2.8521   2.5970
 ED7  HAU   H  HCR5  0   0.279   5.5521  -4.4238  -1.1230
 ED7  HAB   H  HCH3  0   0.262   3.0957  -2.2409  -2.1695
 ED7  HABA  H  HCH3  0   0.275   3.6393  -3.8878  -2.5043
 ED7  HABB  H  HCH3  0   0.257   2.1120  -3.6297  -1.6659

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
 ED7  CBA  CAA   single    1.502  0.020  1.502
 ED7  CAA  HAA   single    0.970  0.020  1.090
 ED7  CAA  HAAA  single    0.970  0.020  1.090
 ED7  CAA  HAAB  single    0.970  0.020  1.090
 ED7  CBF  CBA   aromatic  1.403  0.020  1.403
 ED7  CBA  CAL   aromatic  1.392  0.020  1.392
 ED7  CAJ  CAL   aromatic  1.388  0.020  1.388
 ED7  CAL  HAL   single    0.930  0.020  1.080
 ED7  CAK  CAJ   aromatic  1.385  0.020  1.385
 ED7  CAJ  HAJ   single    0.930  0.020  1.080
 ED7  CAQ  CAK   aromatic  1.387  0.020  1.387
 ED7  CAK  HAK   single    0.930  0.020  1.080
 ED7  CAQ  CBF   aromatic  1.388  0.020  1.388
 ED7  CAQ  HAQ   single    0.930  0.020  1.080
 ED7  SBJ  CBF   single    1.784  0.020  1.784
 ED7  OAD  SBJ   double    1.457  0.020  1.457
 ED7  OAE  SBJ   double    1.456  0.020  1.456
 ED7  SBJ  NBH   single    1.634  0.020  1.634
 ED7  CAX  NBH   single    1.465  0.020  1.465
 ED7  NBH  CAW   single    1.454  0.020  1.454
 ED7  CAX  CBC   single    1.504  0.020  1.504
 ED7  CAX  HAX   single    0.970  0.020  1.090
 ED7  CAX  HAXA  single    0.970  0.020  1.090
 ED7  CBC  CAM   aromatic  1.392  0.020  1.392
 ED7  CBC  CAN   aromatic  1.393  0.020  1.393
 ED7  CAM  CAH   aromatic  1.389  0.020  1.389
 ED7  CAM  HAM   single    0.930  0.020  1.080
 ED7  CAH  CAG   aromatic  1.388  0.020  1.388
 ED7  CAH  HAH   single    0.930  0.020  1.080
 ED7  CAI  CAG   aromatic  1.390  0.020  1.390
 ED7  CAG  HAG   single    0.930  0.020  1.080
 ED7  CAN  CAI   aromatic  1.387  0.020  1.387
 ED7  CAI  HAI   single    0.930  0.020  1.080
 ED7  CAN  HAN   single    0.930  0.020  1.080
 ED7  CAV  CAW   single    1.530  0.020  1.530
 ED7  CAW  HAW   single    0.970  0.020  1.090
 ED7  CAW  HAWA  single    0.970  0.020  1.090
 ED7  CAV  NBG   single    1.448  0.020  1.448
 ED7  CAV  HAV   single    0.970  0.020  1.090
 ED7  CAV  HAVA  single    0.970  0.020  1.090
 ED7  NBG  CAY   single    1.456  0.020  1.456
 ED7  NBG  CBD   single    1.367  0.020  1.367
 ED7  CAS  CBD   aromatic  1.411  0.020  1.411
 ED7  CBD  CAR   aromatic  1.410  0.020  1.410
 ED7  CAR  CAO   aromatic  1.377  0.020  1.377
 ED7  CAR  HAR   single    0.930  0.020  1.080
 ED7  CBB  CAO   aromatic  1.396  0.020  1.396
 ED7  CAO  HAO   single    0.930  0.020  1.080
 ED7  CAP  CBB   aromatic  1.396  0.020  1.396
 ED7  CBB  CAF   single    1.420  0.020  1.420
 ED7  CAF  NAC   triple    1.154  0.020  1.154
 ED7  CAS  CAP   aromatic  1.377  0.020  1.377
 ED7  CAP  HAP   single    0.930  0.020  1.080
 ED7  CAS  HAS   single    0.930  0.020  1.080
 ED7  CAY  CBE   single    1.492  0.020  1.492
 ED7  CAY  HAY   single    0.970  0.020  1.090
 ED7  CAY  HAYA  single    0.970  0.020  1.090
 ED7  CBE  NBI   aromatic  1.371  0.020  1.371
 ED7  CBE  CAT   aromatic  1.368  0.020  1.368
 ED7  CAT  NAZ   aromatic  1.363  0.020  1.363
 ED7  CAT  HAT   single    0.930  0.020  1.080
 ED7  CAU  NAZ   aromatic  1.308  0.020  1.308
 ED7  NBI  CAU   aromatic  1.350  0.020  1.350
 ED7  CAU  HAU   single    0.930  0.020  1.080
 ED7  CAB  NBI   single    1.445  0.020  1.445
 ED7  CAB  HAB   single    0.970  0.020  1.090
 ED7  CAB  HABA  single    0.970  0.020  1.090
 ED7  CAB  HABB  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
 ED7  HAAB  CAA  HAAA  107.66  3.000
 ED7  HAAB  CAA  HAA   107.60  3.000
 ED7  HAAA  CAA  HAA   107.49  3.000
 ED7  HAAB  CAA  CBA   110.14  3.000
 ED7  HAAA  CAA  CBA   111.31  3.000
 ED7  HAA   CAA  CBA   112.43  3.000
 ED7  CBF   CBA  CAL   116.90  3.000
 ED7  CAL   CBA  CAA   119.20  3.000
 ED7  CBF   CBA  CAA   123.90  3.000
 ED7  HAL   CAL  CAJ   119.30  3.000
 ED7  HAL   CAL  CBA   118.74  3.000
 ED7  CAJ   CAL  CBA   121.95  3.000
 ED7  HAJ   CAJ  CAK   120.24  3.000
 ED7  HAJ   CAJ  CAL   119.72  3.000
 ED7  CAK   CAJ  CAL   120.04  3.000
 ED7  HAK   CAK  CAQ   119.67  3.000
 ED7  HAK   CAK  CAJ   120.88  3.000
 ED7  CAQ   CAK  CAJ   119.45  3.000
 ED7  HAQ   CAQ  CBF   120.85  3.000
 ED7  HAQ   CAQ  CAK   119.12  3.000
 ED7  CBF   CAQ  CAK   120.03  3.000
 ED7  SBJ   CBF  CAQ   119.58  3.000
 ED7  SBJ   CBF  CBA   118.77  3.000
 ED7  CAQ   CBF  CBA   121.63  3.000
 ED7  NBH   SBJ  OAE   107.63  3.000
 ED7  NBH   SBJ  OAD   107.80  3.000
 ED7  OAE   SBJ  OAD   118.92  3.000
 ED7  NBH   SBJ  CBF   106.94  3.000
 ED7  OAE   SBJ  CBF   108.12  3.000
 ED7  OAD   SBJ  CBF   106.88  3.000
 ED7  CAW   NBH  CAX   118.71  3.000
 ED7  CAW   NBH  SBJ   118.89  3.000
 ED7  CAX   NBH  SBJ   122.41  3.000
 ED7  HAXA  CAX  HAX   106.12  3.000
 ED7  HAXA  CAX  CBC   110.91  3.000
 ED7  HAX   CAX  CBC   110.29  3.000
 ED7  HAXA  CAX  NBH   109.32  3.000
 ED7  HAX   CAX  NBH   106.68  3.000
 ED7  CBC   CAX  NBH   113.20  3.000
 ED7  CAN   CBC  CAM   119.00  3.000
 ED7  CAN   CBC  CAX   120.15  3.000
 ED7  CAM   CBC  CAX   120.80  3.000
 ED7  HAM   CAM  CAH   119.47  3.000
 ED7  HAM   CAM  CBC   119.93  3.000
 ED7  CAH   CAM  CBC   120.59  3.000
 ED7  HAH   CAH  CAG   120.15  3.000
 ED7  HAH   CAH  CAM   119.88  3.000
 ED7  CAG   CAH  CAM   119.97  3.000
 ED7  HAG   CAG  CAI   120.09  3.000
 ED7  HAG   CAG  CAH   120.09  3.000
 ED7  CAI   CAG  CAH   119.81  3.000
 ED7  HAI   CAI  CAN   119.86  3.000
 ED7  HAI   CAI  CAG   120.05  3.000
 ED7  CAN   CAI  CAG   120.08  3.000
 ED7  HAN   CAN  CAI   119.78  3.000
 ED7  HAN   CAN  CBC   119.68  3.000
 ED7  CAI   CAN  CBC   120.54  3.000
 ED7  HAWA  CAW  HAW   105.50  3.000
 ED7  HAWA  CAW  CAV   109.62  3.000
 ED7  HAW   CAW  CAV   110.79  3.000
 ED7  HAWA  CAW  NBH   110.56  3.000
 ED7  HAW   CAW  NBH   108.28  3.000
 ED7  CAV   CAW  NBH   111.90  3.000
 ED7  HAVA  CAV  HAV   105.38  3.000
 ED7  HAVA  CAV  NBG   110.78  3.000
 ED7  HAV   CAV  NBG   108.94  3.000
 ED7  HAVA  CAV  CAW   110.86  3.000
 ED7  HAV   CAV  CAW   108.96  3.000
 ED7  NBG   CAV  CAW   111.70  3.000
 ED7  CAY   NBG  CBD   120.83  3.000
 ED7  CBD   NBG  CAV   120.46  3.000
 ED7  CAY   NBG  CAV   117.25  3.000
 ED7  CAS   CBD  CAR   117.08  3.000
 ED7  CAR   CBD  NBG   121.55  3.000
 ED7  CAS   CBD  NBG   121.37  3.000
 ED7  HAR   CAR  CAO   117.66  3.000
 ED7  HAR   CAR  CBD   121.04  3.000
 ED7  CAO   CAR  CBD   121.30  3.000
 ED7  HAO   CAO  CBB   120.04  3.000
 ED7  HAO   CAO  CAR   119.12  3.000
 ED7  CBB   CAO  CAR   120.84  3.000
 ED7  CAP   CBB  CAF   120.63  3.000
 ED7  CAF   CBB  CAO   120.70  3.000
 ED7  CAP   CBB  CAO   118.67  3.000
 ED7  NAC   CAF  CBB   180.00  3.000
 ED7  HAP   CAP  CAS   119.13  3.000
 ED7  HAP   CAP  CBB   120.15  3.000
 ED7  CAS   CAP  CBB   120.71  3.000
 ED7  HAS   CAS  CAP   117.30  3.000
 ED7  HAS   CAS  CBD   121.29  3.000
 ED7  CAP   CAS  CBD   121.41  3.000
 ED7  HAYA  CAY  HAY   105.50  3.000
 ED7  HAYA  CAY  CBE   110.05  3.000
 ED7  HAY   CAY  CBE   108.20  3.000
 ED7  HAYA  CAY  NBG   106.98  3.000
 ED7  HAY   CAY  NBG   111.47  3.000
 ED7  CBE   CAY  NBG   114.28  3.000
 ED7  NBI   CBE  CAT   105.05  3.000
 ED7  CAT   CBE  CAY   130.42  3.000
 ED7  NBI   CBE  CAY   124.49  3.000
 ED7  HAT   CAT  NAZ   122.09  3.000
 ED7  HAT   CAT  CBE   127.20  3.000
 ED7  NAZ   CAT  CBE   110.71  3.000
 ED7  CAU   NAZ  CAT   105.03  3.000
 ED7  HAU   CAU  NBI   121.71  3.000
 ED7  HAU   CAU  NAZ   126.05  3.000
 ED7  NBI   CAU  NAZ   112.24  3.000
 ED7  CAB   NBI  CAU   125.55  3.000
 ED7  CAB   NBI  CBE   127.48  3.000
 ED7  CAU   NBI  CBE   106.97  3.000
 ED7  HABB  CAB  HABA  108.13  3.000
 ED7  HABB  CAB  HAB   109.24  3.000
 ED7  HABA  CAB  HAB   108.60  3.000
 ED7  HABB  CAB  NBI   110.71  3.000
 ED7  HABA  CAB  NBI   108.89  3.000
 ED7  HAB   CAB  NBI   111.19  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
 ED7  CONST_01  CAK  CAQ  CBF  CBA     0.00   0.0  0
 ED7  CONST_02  CAK  CAJ  CAL  CBA     0.00   0.0  0
 ED7  CONST_03  CAQ  CBF  CBA  CAL     0.00   0.0  0
 ED7  CONST_04  CAQ  CAK  CAJ  CAL     0.00   0.0  0
 ED7  CONST_05  CBF  CBA  CAL  CAJ     0.00   0.0  0
 ED7  CONST_06  CBF  CAQ  CAK  CAJ     0.00   0.0  0
 ED7  CONST_07  CAG  CAH  CAM  CBC     0.00   0.0  0
 ED7  CONST_08  CAG  CAI  CAN  CBC     0.00   0.0  0
 ED7  CONST_09  CAI  CAN  CBC  CAM     0.00   0.0  0
 ED7  CONST_10  CAI  CAG  CAH  CAM     0.00   0.0  0
 ED7  CONST_11  CAN  CBC  CAM  CAH     0.00   0.0  0
 ED7  CONST_12  CAN  CAI  CAG  CAH     0.00   0.0  0
 ED7  CONST_13  CBB  CAP  CAS  CBD     0.00   0.0  0
 ED7  CONST_14  CBB  CAO  CAR  CBD     0.00   0.0  0
 ED7  CONST_15  CAP  CAS  CBD  CAR     0.00   0.0  0
 ED7  CONST_16  CAP  CBB  CAO  CAR     0.00   0.0  0
 ED7  CONST_17  CAS  CBD  CAR  CAO     0.00   0.0  0
 ED7  CONST_18  CAS  CAP  CBB  CAO     0.00   0.0  0
 ED7  CONST_19  NAZ  CAU  NBI  CBE     0.00   0.0  0
 ED7  CONST_20  CAU  NAZ  CAT  CBE     0.00   0.0  0
 ED7  CONST_21  CAU  NBI  CBE  CAT     0.00   0.0  0
 ED7  CONST_22  NBI  CAU  NAZ  CAT     0.00   0.0  0
 ED7  CONST_23  NBI  CBE  CAT  NAZ     0.00   0.0  0
 ED7  CONST_24  CAQ  CBF  CBA  CAA   180.00   0.0  0
 ED7  CONST_25  CAJ  CAL  CBA  CAA   180.00   0.0  0
 ED7  CONST_26  SBJ  CBF  CBA  CAL   180.00   0.0  0
 ED7  CONST_27  SBJ  CBF  CAQ  CAK   180.00   0.0  0
 ED7  CONST_28  CAH  CAM  CBC  CAX   180.00   0.0  0
 ED7  CONST_29  CAI  CAN  CBC  CAX   180.00   0.0  0
 ED7  CONST_30  CAP  CAS  CBD  NBG   180.00   0.0  0
 ED7  CONST_31  CAO  CAR  CBD  NBG   180.00   0.0  0
 ED7  CONST_32  CAF  CBB  CAO  CAR   180.00   0.0  0
 ED7  CONST_33  CAS  CAP  CBB  CAF   180.00   0.0  0
 ED7  CONST_34  CAU  NBI  CBE  CAY   180.00   0.0  0
 ED7  CONST_35  NAZ  CAT  CBE  CAY   180.00   0.0  0
 ED7  CONST_36  CAB  NBI  CBE  CAT   180.00   0.0  0
 ED7  CONST_37  CAB  NBI  CAU  NAZ   180.00   0.0  0
 ED7  CONST_38  HAQ  CAQ  CBF  CBA   180.00   0.0  0
 ED7  CONST_39  HAJ  CAJ  CAL  CBA   180.00   0.0  0
 ED7  CONST_40  HAK  CAK  CAJ  CAL   180.00   0.0  0
 ED7  CONST_41  HAL  CAL  CAJ  CAK   180.00   0.0  0
 ED7  CONST_42  HAH  CAH  CAM  CBC   180.00   0.0  0
 ED7  CONST_43  HAI  CAI  CAN  CBC   180.00   0.0  0
 ED7  CONST_44  HAN  CAN  CBC  CAM   180.00   0.0  0
 ED7  CONST_45  HAG  CAG  CAH  CAM   180.00   0.0  0
 ED7  CONST_46  HAM  CAM  CAH  CAG   180.00   0.0  0
 ED7  CONST_47  HAP  CAP  CAS  CBD   180.00   0.0  0
 ED7  CONST_48  HAO  CAO  CAR  CBD   180.00   0.0  0
 ED7  CONST_49  HAS  CAS  CBD  CAR   180.00   0.0  0
 ED7  CONST_50  HAR  CAR  CAO  CBB   180.00   0.0  0
 ED7  CONST_51  HAU  CAU  NBI  CBE   180.00   0.0  0
 ED7  CONST_52  HAT  CAT  NAZ  CAU   180.00   0.0  0
 ED7  CONST_55  CAY  NBG  CBD  CAR     0.00   0.0  0
 ED7  CONST_56  CAY  NBG  CBD  CAS   180.00   0.0  0
 ED7  Var_01    OAD  SBJ  CBF  CBA   -57.99  30.0  1
 ED7  Var_02    CAM  CBC  CAX  NBH    90.17  30.0  2
 ED7  Var_03    NBI  CBE  CAY  NBG   -55.44  30.0  2
 ED7  Var_04    CBE  CAY  NBG  CBD   -70.81  30.0  3
 ED7  Var_05    HAA  CAA  CBA  CAL   130.75  30.0  2
 ED7  Var_06    HAB  CAB  NBI  CBE    67.49  30.0  2
 ED7  Var_07    CAX  NBH  SBJ  CBF  -103.05  30.0  3
 ED7  Var_08    CBC  CAX  NBH  SBJ    94.05  30.0  3
 ED7  Var_09    CBD  NBG  CAV  CAW   -74.25  30.0  3
 ED7  Var_10    CAV  CAW  NBH  SBJ    96.94  30.0  3
 ED7  Var_11    NBG  CAV  CAW  NBH   173.72  30.0  1

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
 ED7  plan-1  CAY  0.020
 ED7  plan-1  CBE  0.020
 ED7  plan-1  CAT  0.020
 ED7  plan-1  NAZ  0.020
 ED7  plan-1  CAU  0.020
 ED7  plan-1  NBI  0.020
 ED7  plan-1  CAB  0.020
 ED7  plan-1  HAT  0.020
 ED7  plan-1  HAU  0.020
 ED7  plan-2  CAA  0.020
 ED7  plan-2  CBA  0.020
 ED7  plan-2  CAL  0.020
 ED7  plan-2  CAJ  0.020
 ED7  plan-2  CAK  0.020
 ED7  plan-2  CAQ  0.020
 ED7  plan-2  CBF  0.020
 ED7  plan-2  SBJ  0.020
 ED7  plan-2  HAL  0.020
 ED7  plan-2  HAJ  0.020
 ED7  plan-2  HAK  0.020
 ED7  plan-2  HAQ  0.020
 ED7  plan-3  CAX  0.020
 ED7  plan-3  CBC  0.020
 ED7  plan-3  CAM  0.020
 ED7  plan-3  CAH  0.020
 ED7  plan-3  CAG  0.020
 ED7  plan-3  CAI  0.020
 ED7  plan-3  CAN  0.020
 ED7  plan-3  HAM  0.020
 ED7  plan-3  HAH  0.020
 ED7  plan-3  HAG  0.020
 ED7  plan-3  HAI  0.020
 ED7  plan-3  HAN  0.020
 ED7  plan-4  NBG  0.020
 ED7  plan-4  CBD  0.020
 ED7  plan-4  CAR  0.020
 ED7  plan-4  CAO  0.020
 ED7  plan-4  CBB  0.020
 ED7  plan-4  CAF  0.020
 ED7  plan-4  NAC  0.020
 ED7  plan-4  CAP  0.020
 ED7  plan-4  CAS  0.020
 ED7  plan-4  HAR  0.020
 ED7  plan-4  HAO  0.020
 ED7  plan-4  HAP  0.020
 ED7  plan-4  HAS  0.020
 ED7  plan-5  CAV  0.020
 ED7  plan-5  NBG  0.020
 ED7  plan-5  CBD  0.020
 ED7  plan-5  CAY  0.020

