# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 08:12:14 2021
#   Inital geometry file: a 204 line input string
#   Ligand name: 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2n(c(C)c(CC(=O)NCCCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5
#
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
 L7M  L7M  2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide  ligand  83  46  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L7M
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
 L7M  CAA   C   CR5   0  -0.028  -45.3758  -21.1200  32.2401
 L7M  CAB   C   CH2   0  -0.702  -46.2692  -19.9581  32.5354
 L7M  CAC   C   C     0   0.542  -45.8259  -18.7423  31.7353
 L7M  CAE   C   CR5   0   0.315  -45.5005  -22.0174  31.2253
 L7M  CAG   C   CR56  0   0.296  -43.5876  -22.5393  32.3387
 L7M  CAH   C   CR56  0   0.122  -44.1774  -21.4380  32.9642
 L7M  CAI   C   C     0   0.528  -44.2090  -23.9582  30.3891
 L7M  CAJ   C   CR16  0  -0.237  -42.4493  -23.1357  32.8747
 L7M  CAK   C   CR16  0  -0.363  -41.8907  -22.5759  34.0057
 L7M  CAL   C   CR6   0   0.395  -42.4558  -21.4467  34.6242
 L7M  CAM   C   CR16  0  -0.532  -43.6096  -20.8768  34.1116
 L7M  CAP   C   CR6   0  -0.089  -42.8080  -24.2672  30.0147
 L7M  CAQ   C   CR16  0  -0.250  -41.8886  -23.2505  29.7687
 L7M  CAR   C   CR16  0  -0.193  -40.6084  -23.5533  29.3381
 L7M  CAS   C   CR6   0  -0.034  -40.2502  -24.8835  29.1737
 L7M  CAT   C   CR16  0  -0.202  -41.1529  -25.9102  29.4108
 L7M  CAU   C   CR16  0  -0.258  -42.4382  -25.5944  29.8160
 L7M  CAW   C   CH2   0  -0.309  -44.5180  -16.6654  31.7869
 L7M  CAX   C   CH2   0  -0.423  -45.5069  -15.5046  31.8150
 L7M  CAY   C   CH2   0  -0.459  -45.8275  -15.0359  33.2274
 L7M  CAZ   C   CH2   0  -0.293  -46.8301  -13.8957  33.2879
 L7M  CBC   C   CR6   0  -0.273  -49.5017  -12.3626  34.1184
 L7M  CBF   C   CR66  0   0.186  -49.8711  -13.0370  35.3208
 L7M  CBG   C   CR66  0   0.043  -49.8580  -12.2768  36.5249
 L7M  CBH   C   CR16  0  -0.290  -49.6118  -10.8861  36.4621
 L7M  CBI   C   CR16  0  -0.249  -49.3062  -10.2702  35.2818
 L7M  CBJ   C   CR16  0  -0.243  -49.2155  -11.0230  34.1009
 L7M  CBK   C   CR16  0  -0.379  -50.2618  -14.3959  35.3812
 L7M  CBL   C   CR16  0  -0.229  -50.5977  -14.9593  36.5807
 L7M  CBM   C   CR16  0  -0.341  -50.5258  -14.2332  37.7792
 L7M  CBN   C   CR6   0   0.300  -50.1424  -12.9122  37.7774
 L7M  CBP   C   CH3   0  -0.728  -46.5502  -22.0706  30.1744
 L7M  CBR   C   CH3   0  -0.438  -42.3373  -19.8835  36.4036
 L7M  CBS   C   CH3   0  -0.545  -48.6831  -11.8230  39.3553
 L7M  CBT   C   CH3   0  -0.546  -50.8422  -12.5855  40.0745
 L7M  NAD   N   NH1   0  -0.614  -45.0378  -17.8755  32.3907
 L7M  NAF   N   NR5   0  -0.676  -44.4014  -22.8849  31.2543
 L7M  NBA   N   NC1   0  -0.725  -48.1335  -14.3499  32.8030
 L7M  NBO   N   NT    0  -0.491  -50.0430  -12.1508  38.9492
 L7M  OAN   O   O     0  -0.491  -46.1382  -18.6046  30.5615
 L7M  OAO   O   O     0  -0.392  -45.1396  -24.5793  29.9321
 L7M  OBD   O   OS    0  -0.659  -50.5417  -13.9900  32.2957
 L7M  OBE   O   OS    0  -0.648  -48.8440  -12.2881  31.5929
 L7M  OBQ   O   O2    0  -0.475  -41.8089  -21.0007  35.7210
 L7M  SBB   S   S     0   1.367  -49.3265  -13.2412  32.5785
 L7M  CLAV  CL  CL    0  -0.108  -38.6471  -25.2703  28.6584
 L7M  H1    H   HCH2  0   0.277  -46.2647  -19.7504  33.6079
 L7M  H2    H   HCH2  0   0.291  -47.3023  -20.1796  32.2658
 L7M  H3    H   HCR6  0   0.272  -41.9958  -24.0176  32.4472
 L7M  H4    H   HCR6  0   0.265  -41.0016  -23.0194  34.4357
 L7M  H5    H   HCR6  0   0.257  -44.0875  -20.0346  34.5945
 L7M  H6    H   HCR6  0   0.288  -42.1656  -22.2123  29.8963
 L7M  H7    H   HCR6  0   0.291  -39.9000  -22.7622  29.1356
 L7M  H8    H   HCR6  0   0.290  -40.8603  -26.9424  29.2778
 L7M  H9    H   HCR6  0   0.280  -43.1481  -26.3912  29.9942
 L7M  H10   H   HCH2  0   0.254  -44.2292  -16.8834  30.7588
 L7M  H11   H   HCH2  0   0.250  -43.6065  -16.3976  32.3231
 L7M  H12   H   HCH2  0   0.232  -45.0760  -14.6745  31.2477
 L7M  H13   H   HCH2  0   0.235  -46.4186  -15.7987  31.2906
 L7M  H14   H   HCH2  0   0.231  -46.2007  -15.8682  33.8332
 L7M  H15   H   HCH2  0   0.246  -44.9131  -14.6911  33.7174
 L7M  H16   H   HCH2  0   0.259  -46.4956  -13.0693  32.6599
 L7M  H17   H   HCH2  0   0.251  -46.8972  -13.5234  34.3153
 L7M  H18   H   HCR6  0   0.280  -49.6886  -10.2970  37.3653
 L7M  H19   H   HCR6  0   0.272  -49.1301   -9.2041  35.2489
 L7M  H20   H   HCR6  0   0.288  -48.9321  -10.5308  33.1816
 L7M  H21   H   HCR6  0   0.253  -50.3532  -14.9956  34.4893
 L7M  H22   H   HCR6  0   0.267  -50.9085  -15.9955  36.6124
 L7M  H23   H   HCR6  0   0.271  -50.7606  -14.7364  38.7073
 L7M  H24   H   HCH3  0   0.258  -47.1746  -22.9586  30.2560
 L7M  H25   H   HCH3  0   0.258  -47.1855  -21.1939  30.2612
 L7M  H26   H   HCH3  0   0.255  -46.1210  -22.0591  29.1718
 L7M  H27   H   HCH3  0   0.262  -41.6748  -19.6907  37.2441
 L7M  H28   H   HCH3  0   0.224  -42.3660  -18.9921  35.7707
 L7M  H29   H   HCH3  0   0.228  -43.3430  -20.0749  36.7877
 L7M  H30   H   HCH3  0   0.242  -48.7051  -11.0232  40.0955
 L7M  H31   H   HCH3  0   0.223  -48.1681  -12.6854  39.7979
 L7M  H32   H   HCH3  0   0.252  -48.0884  -11.4790  38.5118
 L7M  H33   H   HCH3  0   0.250  -50.8627  -11.7889  40.8187
 L7M  H34   H   HCH3  0   0.248  -51.8672  -12.7772  39.7601
 L7M  H35   H   HCH3  0   0.212  -50.4583  -13.4867  40.5712
 L7M  H36   H   HNH1  0   0.397  -44.8498  -18.0357  33.3655
 L7M  H37   H   HNC1  0   0.409  -48.4671  -15.1912  33.2616

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
 L7M  CLAV  CAS  single    1.728  0.020  1.728
 L7M  CAS   CAT  aromatic  1.388  0.020  1.388
 L7M  CAS   CAR  aromatic  1.387  0.020  1.387
 L7M  CAT   CAU  aromatic  1.384  0.020  1.384
 L7M  CAR   CAQ  aromatic  1.384  0.020  1.384
 L7M  CAU   CAP  aromatic  1.392  0.020  1.392
 L7M  CAQ   CAP  aromatic  1.393  0.020  1.393
 L7M  CAP   CAI  single    1.483  0.020  1.483
 L7M  OAO   CAI  double    1.209  0.020  1.209
 L7M  CAI   NAF  single    1.392  0.020  1.392
 L7M  CBP   CAE  single    1.486  0.020  1.486
 L7M  NAF   CAE  aromatic  1.401  0.020  1.401
 L7M  NAF   CAG  aromatic  1.399  0.020  1.399
 L7M  CAE   CAA  aromatic  1.360  0.020  1.360
 L7M  OAN   CAC  double    1.222  0.020  1.222
 L7M  OBE   SBB  double    1.454  0.020  1.454
 L7M  CAG   CAJ  aromatic  1.392  0.020  1.392
 L7M  CAG   CAH  aromatic  1.397  0.020  1.397
 L7M  OBD   SBB  double    1.455  0.020  1.455
 L7M  CAW   CAX  single    1.525  0.020  1.525
 L7M  CAW   NAD  single    1.449  0.020  1.449
 L7M  CAC   NAD  single    1.342  0.020  1.342
 L7M  CAC   CAB  single    1.521  0.020  1.521
 L7M  CAJ   CAK  aromatic  1.380  0.020  1.380
 L7M  CAA   CAH  aromatic  1.436  0.020  1.436
 L7M  CAA   CAB  single    1.495  0.020  1.495
 L7M  CAX   CAY  single    1.522  0.020  1.522
 L7M  SBB   NBA  single    1.644  0.020  1.644
 L7M  SBB   CBC  single    1.782  0.020  1.782
 L7M  CAH   CAM  aromatic  1.398  0.020  1.398
 L7M  NBA   CAZ  single    1.463  0.020  1.463
 L7M  CAK   CAL  aromatic  1.406  0.020  1.406
 L7M  CAY   CAZ  single    1.519  0.020  1.519
 L7M  CAM   CAL  aromatic  1.385  0.020  1.385
 L7M  CBC   CBJ  aromatic  1.370  0.020  1.370
 L7M  CBC   CBF  aromatic  1.427  0.020  1.427
 L7M  CBJ   CBI  aromatic  1.403  0.020  1.403
 L7M  CAL   OBQ  single    1.349  0.020  1.349
 L7M  CBK   CBF  aromatic  1.415  0.020  1.415
 L7M  CBK   CBL  aromatic  1.367  0.020  1.367
 L7M  CBF   CBG  aromatic  1.424  0.020  1.424
 L7M  CBI   CBH  aromatic  1.366  0.020  1.366
 L7M  OBQ   CBR  single    1.412  0.020  1.412
 L7M  CBL   CBM  aromatic  1.403  0.020  1.403
 L7M  CBG   CBH  aromatic  1.414  0.020  1.414
 L7M  CBG   CBN  aromatic  1.433  0.020  1.433
 L7M  CBM   CBN  aromatic  1.375  0.020  1.375
 L7M  CBN   NBO  single    1.401  0.020  1.401
 L7M  NBO   CBT  single    1.447  0.020  1.447
 L7M  NBO   CBS  single    1.457  0.020  1.457
 L7M  CAB   H1   single    0.970  0.020  1.090
 L7M  CAB   H2   single    0.970  0.020  1.090
 L7M  CAJ   H3   single    0.930  0.020  1.080
 L7M  CAK   H4   single    0.930  0.020  1.080
 L7M  CAM   H5   single    0.930  0.020  1.080
 L7M  CAQ   H6   single    0.930  0.020  1.080
 L7M  CAR   H7   single    0.930  0.020  1.080
 L7M  CAT   H8   single    0.930  0.020  1.080
 L7M  CAU   H9   single    0.930  0.020  1.080
 L7M  CAW   H10  single    0.970  0.020  1.090
 L7M  CAW   H11  single    0.970  0.020  1.090
 L7M  CAX   H12  single    0.970  0.020  1.090
 L7M  CAX   H13  single    0.970  0.020  1.090
 L7M  CAY   H14  single    0.970  0.020  1.090
 L7M  CAY   H15  single    0.970  0.020  1.090
 L7M  CAZ   H16  single    0.970  0.020  1.090
 L7M  CAZ   H17  single    0.970  0.020  1.090
 L7M  CBH   H18  single    0.930  0.020  1.080
 L7M  CBI   H19  single    0.930  0.020  1.080
 L7M  CBJ   H20  single    0.930  0.020  1.080
 L7M  CBK   H21  single    0.930  0.020  1.080
 L7M  CBL   H22  single    0.930  0.020  1.080
 L7M  CBM   H23  single    0.930  0.020  1.080
 L7M  CBP   H24  single    0.970  0.020  1.090
 L7M  CBP   H25  single    0.970  0.020  1.090
 L7M  CBP   H26  single    0.970  0.020  1.090
 L7M  CBR   H27  single    0.970  0.020  1.090
 L7M  CBR   H28  single    0.970  0.020  1.090
 L7M  CBR   H29  single    0.970  0.020  1.090
 L7M  CBS   H30  single    0.970  0.020  1.090
 L7M  CBS   H31  single    0.970  0.020  1.090
 L7M  CBS   H32  single    0.970  0.020  1.090
 L7M  CBT   H33  single    0.970  0.020  1.090
 L7M  CBT   H34  single    0.970  0.020  1.090
 L7M  CBT   H35  single    0.970  0.020  1.090
 L7M  NAD   H36  single    0.860  0.020  1.020
 L7M  NBA   H37  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
 L7M  CAH   CAA  CAE  107.86  3.000
 L7M  CAH   CAA  CAB  124.84  3.000
 L7M  CAE   CAA  CAB  127.24  3.000
 L7M  H2    CAB  H1   106.57  3.000
 L7M  H2    CAB  CAC  107.97  3.000
 L7M  H1    CAB  CAC  111.29  3.000
 L7M  H2    CAB  CAA  111.06  3.000
 L7M  H1    CAB  CAA  109.82  3.000
 L7M  CAC   CAB  CAA  110.06  3.000
 L7M  OAN   CAC  NAD  123.10  3.000
 L7M  NAD   CAC  CAB  115.49  3.000
 L7M  OAN   CAC  CAB  121.36  3.000
 L7M  NAF   CAE  CBP  123.14  3.000
 L7M  NAF   CAE  CAA  108.74  3.000
 L7M  CBP   CAE  CAA  128.01  3.000
 L7M  NAF   CAG  CAJ  131.91  3.000
 L7M  CAJ   CAG  CAH  120.69  3.000
 L7M  NAF   CAG  CAH  107.23  3.000
 L7M  CAM   CAH  CAG  120.83  3.000
 L7M  CAM   CAH  CAA  131.61  3.000
 L7M  CAG   CAH  CAA  107.52  3.000
 L7M  OAO   CAI  NAF  121.66  3.000
 L7M  NAF   CAI  CAP  116.63  3.000
 L7M  OAO   CAI  CAP  121.67  3.000
 L7M  H3    CAJ  CAK  119.06  3.000
 L7M  H3    CAJ  CAG  122.73  3.000
 L7M  CAK   CAJ  CAG  118.21  3.000
 L7M  H4    CAK  CAL  118.97  3.000
 L7M  H4    CAK  CAJ  119.45  3.000
 L7M  CAL   CAK  CAJ  121.57  3.000
 L7M  OBQ   CAL  CAM  124.34  3.000
 L7M  OBQ   CAL  CAK  115.49  3.000
 L7M  CAM   CAL  CAK  120.16  3.000
 L7M  H5    CAM  CAL  121.53  3.000
 L7M  H5    CAM  CAH  119.96  3.000
 L7M  CAL   CAM  CAH  118.48  3.000
 L7M  CAU   CAP  CAQ  119.70  3.000
 L7M  CAQ   CAP  CAI  121.08  3.000
 L7M  CAU   CAP  CAI  119.06  3.000
 L7M  H6    CAQ  CAR  118.91  3.000
 L7M  H6    CAQ  CAP  120.70  3.000
 L7M  CAR   CAQ  CAP  120.38  3.000
 L7M  H7    CAR  CAS  120.67  3.000
 L7M  H7    CAR  CAQ  120.28  3.000
 L7M  CAS   CAR  CAQ  119.04  3.000
 L7M  CLAV  CAS  CAT  119.27  3.000
 L7M  CAT   CAS  CAR  121.41  3.000
 L7M  CLAV  CAS  CAR  119.32  3.000
 L7M  H8    CAT  CAU  120.34  3.000
 L7M  H8    CAT  CAS  120.62  3.000
 L7M  CAU   CAT  CAS  119.03  3.000
 L7M  H9    CAU  CAT  119.30  3.000
 L7M  H9    CAU  CAP  120.29  3.000
 L7M  CAT   CAU  CAP  120.40  3.000
 L7M  H11   CAW  H10  106.94  3.000
 L7M  H11   CAW  NAD  107.46  3.000
 L7M  H10   CAW  NAD  108.73  3.000
 L7M  H11   CAW  CAX  110.23  3.000
 L7M  H10   CAW  CAX  109.96  3.000
 L7M  NAD   CAW  CAX  113.29  3.000
 L7M  H13   CAX  H12  106.51  3.000
 L7M  H13   CAX  CAY  110.65  3.000
 L7M  H12   CAX  CAY  109.30  3.000
 L7M  H13   CAX  CAW  109.11  3.000
 L7M  H12   CAX  CAW  108.22  3.000
 L7M  CAY   CAX  CAW  112.83  3.000
 L7M  H15   CAY  H14  106.07  3.000
 L7M  H15   CAY  CAZ  107.30  3.000
 L7M  H14   CAY  CAZ  108.87  3.000
 L7M  H15   CAY  CAX  109.68  3.000
 L7M  H14   CAY  CAX  110.55  3.000
 L7M  CAZ   CAY  CAX  114.01  3.000
 L7M  H17   CAZ  H16  107.54  3.000
 L7M  H17   CAZ  NBA  111.23  3.000
 L7M  H16   CAZ  NBA  108.52  3.000
 L7M  H17   CAZ  CAY  109.45  3.000
 L7M  H16   CAZ  CAY  110.08  3.000
 L7M  NBA   CAZ  CAY  109.98  3.000
 L7M  SBB   CBC  CBJ  116.79  3.000
 L7M  CBJ   CBC  CBF  121.80  3.000
 L7M  SBB   CBC  CBF  121.37  3.000
 L7M  CBK   CBF  CBG  118.62  3.000
 L7M  CBG   CBF  CBC  117.24  3.000
 L7M  CBK   CBF  CBC  124.13  3.000
 L7M  CBN   CBG  CBH  120.64  3.000
 L7M  CBN   CBG  CBF  120.03  3.000
 L7M  CBH   CBG  CBF  119.28  3.000
 L7M  H18   CBH  CBI  119.48  3.000
 L7M  H18   CBH  CBG  119.11  3.000
 L7M  CBI   CBH  CBG  121.39  3.000
 L7M  H19   CBI  CBJ  119.53  3.000
 L7M  H19   CBI  CBH  120.49  3.000
 L7M  CBJ   CBI  CBH  119.98  3.000
 L7M  H20   CBJ  CBI  119.24  3.000
 L7M  H20   CBJ  CBC  120.73  3.000
 L7M  CBI   CBJ  CBC  120.02  3.000
 L7M  H21   CBK  CBL  118.39  3.000
 L7M  H21   CBK  CBF  121.46  3.000
 L7M  CBL   CBK  CBF  120.07  3.000
 L7M  H22   CBL  CBM  119.02  3.000
 L7M  H22   CBL  CBK  119.40  3.000
 L7M  CBM   CBL  CBK  121.57  3.000
 L7M  H23   CBM  CBN  120.56  3.000
 L7M  H23   CBM  CBL  118.76  3.000
 L7M  CBN   CBM  CBL  120.68  3.000
 L7M  NBO   CBN  CBM  122.73  3.000
 L7M  NBO   CBN  CBG  118.42  3.000
 L7M  CBM   CBN  CBG  118.84  3.000
 L7M  H26   CBP  H25  107.17  3.000
 L7M  H26   CBP  H24  107.65  3.000
 L7M  H25   CBP  H24  108.47  3.000
 L7M  H26   CBP  CAE  111.82  3.000
 L7M  H25   CBP  CAE  109.13  3.000
 L7M  H24   CBP  CAE  112.41  3.000
 L7M  H29   CBR  H28  108.77  3.000
 L7M  H29   CBR  H27  108.66  3.000
 L7M  H28   CBR  H27  108.59  3.000
 L7M  H29   CBR  OBQ  112.05  3.000
 L7M  H28   CBR  OBQ  112.02  3.000
 L7M  H27   CBR  OBQ  106.62  3.000
 L7M  H32   CBS  H31  107.74  3.000
 L7M  H32   CBS  H30  107.80  3.000
 L7M  H31   CBS  H30  108.19  3.000
 L7M  H32   CBS  NBO  111.43  3.000
 L7M  H31   CBS  NBO  111.94  3.000
 L7M  H30   CBS  NBO  109.60  3.000
 L7M  H35   CBT  H34  108.37  3.000
 L7M  H35   CBT  H33  107.31  3.000
 L7M  H34   CBT  H33  107.93  3.000
 L7M  H35   CBT  NBO  113.90  3.000
 L7M  H34   CBT  NBO  110.37  3.000
 L7M  H33   CBT  NBO  108.76  3.000
 L7M  H36   NAD  CAW  118.03  3.000
 L7M  H36   NAD  CAC  118.70  3.000
 L7M  CAW   NAD  CAC  123.13  3.000
 L7M  CAI   NAF  CAG  126.29  3.000
 L7M  CAG   NAF  CAE  108.63  3.000
 L7M  CAI   NAF  CAE  124.97  3.000
 L7M  H37   NBA  SBB  112.48  3.000
 L7M  H37   NBA  CAZ  113.61  3.000
 L7M  SBB   NBA  CAZ  118.84  3.000
 L7M  CBT   NBO  CBS  111.49  3.000
 L7M  CBS   NBO  CBN  114.94  3.000
 L7M  CBT   NBO  CBN  116.61  3.000
 L7M  CBR   OBQ  CAL  118.37  3.000
 L7M  OBE   SBB  OBD  118.87  3.000
 L7M  OBD   SBB  NBA  106.59  3.000
 L7M  OBE   SBB  NBA  107.09  3.000
 L7M  NBA   SBB  CBC  106.61  3.000
 L7M  OBD   SBB  CBC  109.85  3.000
 L7M  OBE   SBB  CBC  107.18  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
 L7M  CONST_01  CAG   NAF  CAE  CAA     0.00   0.0  0
 L7M  CONST_02  NAF   CAG  CAH  CAA     0.00   0.0  0
 L7M  CONST_03  CAJ   CAG  CAH  CAA   180.00   0.0  0
 L7M  CONST_04  CAL   CAM  CAH  CAA   180.00   0.0  0
 L7M  CONST_05  CAJ   CAG  NAF  CAE   180.00   0.0  0
 L7M  CONST_06  CAH   CAG  NAF  CAE     0.00   0.0  0
 L7M  CONST_07  CAG   CAH  CAA  CAE     0.00   0.0  0
 L7M  CONST_08  CAM   CAH  CAA  CAE   180.00   0.0  0
 L7M  CONST_09  CAL   CAK  CAJ  CAG     0.00   0.0  0
 L7M  CONST_10  CAL   CAM  CAH  CAG     0.00   0.0  0
 L7M  CONST_11  CAK   CAJ  CAG  CAH     0.00   0.0  0
 L7M  CONST_12  NAF   CAE  CAA  CAH     0.00   0.0  0
 L7M  CONST_13  CAK   CAL  CAM  CAH     0.00   0.0  0
 L7M  CONST_14  CAM   CAH  CAG  CAJ     0.00   0.0  0
 L7M  CONST_15  CAM   CAL  CAK  CAJ     0.00   0.0  0
 L7M  CONST_16  NAF   CAG  CAJ  CAK   180.00   0.0  0
 L7M  CONST_17  NAF   CAG  CAH  CAM   180.00   0.0  0
 L7M  CONST_18  CAS   CAT  CAU  CAP     0.00   0.0  0
 L7M  CONST_19  CAS   CAR  CAQ  CAP     0.00   0.0  0
 L7M  CONST_20  CAT   CAS  CAR  CAQ     0.00   0.0  0
 L7M  CONST_21  CAT   CAU  CAP  CAQ     0.00   0.0  0
 L7M  CONST_22  CAU   CAT  CAS  CAR     0.00   0.0  0
 L7M  CONST_23  CAU   CAP  CAQ  CAR     0.00   0.0  0
 L7M  CONST_24  CBH   CBI  CBJ  CBC     0.00   0.0  0
 L7M  CONST_25  CBL   CBK  CBF  CBC   180.00   0.0  0
 L7M  CONST_26  CBH   CBG  CBF  CBC     0.00   0.0  0
 L7M  CONST_27  CBN   CBG  CBF  CBC   180.00   0.0  0
 L7M  CONST_28  CBI   CBJ  CBC  CBF     0.00   0.0  0
 L7M  CONST_29  CBM   CBL  CBK  CBF     0.00   0.0  0
 L7M  CONST_30  CBI   CBH  CBG  CBF     0.00   0.0  0
 L7M  CONST_31  CBM   CBN  CBG  CBF     0.00   0.0  0
 L7M  CONST_32  CBJ   CBC  CBF  CBG     0.00   0.0  0
 L7M  CONST_33  CBL   CBK  CBF  CBG     0.00   0.0  0
 L7M  CONST_34  CBJ   CBI  CBH  CBG     0.00   0.0  0
 L7M  CONST_35  CBL   CBM  CBN  CBG     0.00   0.0  0
 L7M  CONST_36  CBK   CBF  CBG  CBH   180.00   0.0  0
 L7M  CONST_37  CBM   CBN  CBG  CBH   180.00   0.0  0
 L7M  CONST_38  CBN   CBG  CBH  CBI   180.00   0.0  0
 L7M  CONST_39  CBK   CBF  CBC  CBJ   180.00   0.0  0
 L7M  CONST_40  CBN   CBG  CBF  CBK     0.00   0.0  0
 L7M  CONST_41  CBN   CBM  CBL  CBK     0.00   0.0  0
 L7M  CONST_42  CAI   NAF  CAE  CAA   180.00   0.0  0
 L7M  CONST_43  NAF   CAE  CAA  CAB   180.00   0.0  0
 L7M  CONST_44  CAG   CAH  CAA  CAB   180.00   0.0  0
 L7M  CONST_45  CAM   CAH  CAA  CAB     0.00   0.0  0
 L7M  CONST_46  CBP   CAE  NAF  CAG   180.00   0.0  0
 L7M  CONST_47  CAI   NAF  CAG  CAH   180.00   0.0  0
 L7M  CONST_48  CBP   CAE  CAA  CAH   180.00   0.0  0
 L7M  CONST_49  OBQ   CAL  CAM  CAH   180.00   0.0  0
 L7M  CONST_50  CAT   CAU  CAP  CAI   180.00   0.0  0
 L7M  CONST_51  CAR   CAQ  CAP  CAI   180.00   0.0  0
 L7M  CONST_52  CAJ   CAG  NAF  CAI     0.00   0.0  0
 L7M  CONST_53  OBQ   CAL  CAK  CAJ   180.00   0.0  0
 L7M  CONST_54  CLAV  CAS  CAR  CAQ   180.00   0.0  0
 L7M  CONST_55  CLAV  CAS  CAT  CAU   180.00   0.0  0
 L7M  CONST_56  NBO   CBN  CBG  CBF   180.00   0.0  0
 L7M  CONST_57  SBB   CBC  CBF  CBG   180.00   0.0  0
 L7M  CONST_58  NBO   CBN  CBG  CBH     0.00   0.0  0
 L7M  CONST_59  SBB   CBC  CBJ  CBI   180.00   0.0  0
 L7M  CONST_60  SBB   CBC  CBF  CBK     0.00   0.0  0
 L7M  CONST_61  NBO   CBN  CBM  CBL   180.00   0.0  0
 L7M  CONST_64  H5    CAM  CAH  CAA     0.00   0.0  0
 L7M  CONST_65  H4    CAK  CAJ  CAG   180.00   0.0  0
 L7M  CONST_66  H3    CAJ  CAG  CAH   180.00   0.0  0
 L7M  CONST_67  H8    CAT  CAU  CAP   180.00   0.0  0
 L7M  CONST_68  H7    CAR  CAQ  CAP   180.00   0.0  0
 L7M  CONST_69  H9    CAU  CAP  CAQ   180.00   0.0  0
 L7M  CONST_70  H6    CAQ  CAR  CAS   180.00   0.0  0
 L7M  CONST_71  H19   CBI  CBJ  CBC   180.00   0.0  0
 L7M  CONST_72  H21   CBK  CBF  CBC     0.00   0.0  0
 L7M  CONST_73  H20   CBJ  CBC  CBF   180.00   0.0  0
 L7M  CONST_74  H22   CBL  CBK  CBF   180.00   0.0  0
 L7M  CONST_75  H18   CBH  CBG  CBF   180.00   0.0  0
 L7M  CONST_76  H23   CBM  CBN  CBG   180.00   0.0  0
 L7M  CONST_83  CAW   NAD  CAC  CAB   180.00   0.0  0
 L7M  CONST_84  OAN   CAC  NAD  CAW     0.00   0.0  0
 L7M  CONST_85  H36   NAD  CAC  CAB     0.00   0.0  0
 L7M  Var_01    NAF   CAI  CAP  CAQ   -39.20  30.0  2
 L7M  Var_02    CAE   CAA  CAB  CAC   -86.47  30.0  3
 L7M  Var_03    OBE   SBB  CBC  CBF  -175.57  30.0  3
 L7M  Var_04    H24   CBP  CAE  CAA  -114.32  30.0  2
 L7M  Var_05    OAN   CAC  CAB  CAA    80.82  30.0  2
 L7M  Var_06    CBC   SBB  NBA  CAZ   -54.29  30.0  1
 L7M  Var_07    H27   CBR  OBQ  CAL  -179.95  30.0  3
 L7M  Var_08    H33   CBT  NBO  CBN  -166.33  30.0  3
 L7M  Var_09    H30   CBS  NBO  CBN   164.70  30.0  3
 L7M  Var_10    CAX   CAW  NAD  CAC    82.81  30.0  1
 L7M  Var_11    CAZ   CAY  CAX  CAW  -178.96  30.0  3
 L7M  Var_12    NBA   CAZ  CAY  CAX    65.61  30.0  3
 L7M  Var_13    NAD   CAW  CAX  CAY    64.95  30.0  1
 L7M  Var_14    SBB   NBA  CAZ  CAY  -171.68  30.0  2

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
 L7M  plan-1  CAI   0.020
 L7M  plan-1  CAP   0.020
 L7M  plan-1  CAQ   0.020
 L7M  plan-1  CAR   0.020
 L7M  plan-1  CAS   0.020
 L7M  plan-1  CAT   0.020
 L7M  plan-1  CAU   0.020
 L7M  plan-1  CLAV  0.020
 L7M  plan-1  H6    0.020
 L7M  plan-1  H7    0.020
 L7M  plan-1  H8    0.020
 L7M  plan-1  H9    0.020
 L7M  plan-2  CAA   0.020
 L7M  plan-2  CAB   0.020
 L7M  plan-2  CAE   0.020
 L7M  plan-2  CAG   0.020
 L7M  plan-2  CAH   0.020
 L7M  plan-2  CAI   0.020
 L7M  plan-2  CAJ   0.020
 L7M  plan-2  CAK   0.020
 L7M  plan-2  CAL   0.020
 L7M  plan-2  CAM   0.020
 L7M  plan-2  CAP   0.020
 L7M  plan-2  CBP   0.020
 L7M  plan-2  NAF   0.020
 L7M  plan-2  OAO   0.020
 L7M  plan-2  OBQ   0.020
 L7M  plan-2  H3    0.020
 L7M  plan-2  H4    0.020
 L7M  plan-2  H5    0.020
 L7M  plan-3  CBC   0.020
 L7M  plan-3  CBF   0.020
 L7M  plan-3  CBG   0.020
 L7M  plan-3  CBH   0.020
 L7M  plan-3  CBI   0.020
 L7M  plan-3  CBJ   0.020
 L7M  plan-3  CBK   0.020
 L7M  plan-3  CBL   0.020
 L7M  plan-3  CBM   0.020
 L7M  plan-3  CBN   0.020
 L7M  plan-3  NBO   0.020
 L7M  plan-3  SBB   0.020
 L7M  plan-3  H18   0.020
 L7M  plan-3  H19   0.020
 L7M  plan-3  H20   0.020
 L7M  plan-3  H21   0.020
 L7M  plan-3  H22   0.020
 L7M  plan-3  H23   0.020
 L7M  plan-4  CAB   0.020
 L7M  plan-4  CAC   0.020
 L7M  plan-4  CAW   0.020
 L7M  plan-4  NAD   0.020
 L7M  plan-4  OAN   0.020
 L7M  plan-4  H36   0.020
 L7M  plan-5  CBN   0.020
 L7M  plan-5  CBS   0.020
 L7M  plan-5  CBT   0.020
 L7M  plan-5  NBO   0.020

