# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:59:10 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2n(c(C)c(CC(=O)NCCN[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
 DXS  DXS  2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide  ligand  77  44  .  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_DXS
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
 DXS  CAA   C   CR5   0  -0.013  -2.8232  -1.1188   1.2827
 DXS  CAB   C   CH2   0  -0.698  -1.4359  -0.8958   1.7891
 DXS  CAC   C   C     0   0.544  -0.7137   0.0833   0.8789
 DXS  CAE   C   CR5   0   0.300  -3.9117  -0.3447   1.5329
 DXS  CAG   C   CR56  0   0.329  -4.6111  -2.0598   0.2121
 DXS  CAH   C   CR56  0   0.101  -3.2334  -2.2002   0.4301
 DXS  CAI   C   C     0   0.518  -6.3294  -0.4325   0.8683
 DXS  CAJ   C   CR16  0  -0.273  -5.3032  -2.9636  -0.5775
 DXS  CAK   C   CR16  0  -0.401  -4.6005  -4.0212  -1.1393
 DXS  CAL   C   CR6   0   0.397  -3.2248  -4.1765  -0.9201
 DXS  CAM   C   CR16  0  -0.483  -2.5346  -3.2591  -0.1365
 DXS  CAP   C   CH2   0  -0.304   0.9115   0.3037  -0.9413
 DXS  CAQ   C   CH2   0  -0.285   2.2135   0.8179  -0.3359
 DXS  CAR   C   CR6   0  -0.064  -6.5459   1.0340   0.8931
 DXS  CAS   C   CR16  0  -0.260  -7.6293   1.5460   1.6018
 DXS  CAT   C   CR16  0  -0.202  -7.9049   2.9015   1.5760
 DXS  CAU   C   CR6   0  -0.035  -7.1087   3.7368   0.8047
 DXS  CAV   C   CR16  0  -0.195  -6.0442   3.2415   0.0670
 DXS  CAW   C   CR16  0  -0.267  -5.7615   1.8867   0.1219
 DXS  CBA   C   CR6   0  -0.278   5.3491   1.4821  -0.0273
 DXS  CBB   C   CR66  0   0.195   6.0751   0.4637  -0.7150
 DXS  CBC   C   CR66  0   0.042   6.9605  -0.3408   0.0592
 DXS  CBD   C   CR16  0  -0.288   7.0259  -0.1508   1.4582
 DXS  CBE   C   CR16  0  -0.250   6.3043   0.8290   2.0785
 DXS  CBF   C   CR16  0  -0.242   5.4652   1.6644   1.3259
 DXS  CBG   C   CR16  0  -0.381   5.9382   0.1819  -2.0955
 DXS  CBH   C   CR16  0  -0.229   6.6272  -0.8583  -2.6538
 DXS  CBI   C   CR16  0  -0.342   7.5288  -1.6306  -1.9057
 DXS  CBJ   C   CR6   0   0.301   7.7359  -1.3680  -0.5719
 DXS  CBN   C   CH3   0  -0.726  -3.9866   0.8108   2.4673
 DXS  CBP   C   CH3   0  -0.436  -3.1492  -6.1873  -2.1869
 DXS  CBQ   C   CH3   0  -0.547   8.9853  -3.4188  -0.2520
 DXS  CBR   C   CH3   0  -0.546   9.8407  -1.3488   0.6059
 DXS  NAD   N   NH1   0  -0.622   0.1537  -0.4683   0.0116
 DXS  NAF   N   NR5   0  -0.671  -5.0187  -0.8908   0.8642
 DXS  NAY   N   NC1   0  -0.733   2.9382   1.5766  -1.3490
 DXS  NBK   N   NT    0  -0.491   8.6503  -2.0880   0.2075
 DXS  OAN   O   O     0  -0.482  -0.9556   1.2791   0.9116
 DXS  OAO   O   O     0  -0.405  -7.2589  -1.2032   0.7827
 DXS  OBL   O   OS    0  -0.646   3.6590   3.4707   0.1024
 DXS  OBM   O   OS    0  -0.654   4.7962   3.0573  -2.0888
 DXS  OBO   O   O2    0  -0.478  -2.4933  -5.1884  -1.4338
 DXS  SAZ   S   S     0   1.366   4.1905   2.5354  -0.8748
 DXS  CLAX  CL  CL    0  -0.109  -7.4560   5.4289   0.7590
 DXS  H1    H   HCH2  0   0.293  -1.4538  -0.4648   2.7918
 DXS  H2    H   HCH2  0   0.277  -0.9047  -1.8468   1.8663
 DXS  H3    H   HCR6  0   0.275  -6.3629  -2.8803  -0.7624
 DXS  H4    H   HCR6  0   0.280  -5.1493  -4.7270  -1.7470
 DXS  H5    H   HCR6  0   0.243  -1.4707  -3.3863   0.0247
 DXS  H6    H   HCH2  0   0.261   0.3111   1.1409  -1.2952
 DXS  H7    H   HCH2  0   0.266   1.1228  -0.3349  -1.7998
 DXS  H8    H   HCH2  0   0.265   1.9856   1.4772   0.5010
 DXS  H9    H   HCH2  0   0.247   2.8022  -0.0226   0.0459
 DXS  H10   H   HCR6  0   0.280  -8.2531   0.8894   2.1937
 DXS  H11   H   HCR6  0   0.290  -8.7340   3.3017   2.1429
 DXS  H12   H   HCR6  0   0.291  -5.4414   3.8997  -0.5429
 DXS  H13   H   HCR6  0   0.290  -4.9313   1.5005  -0.4559
 DXS  H14   H   HCR6  0   0.281   7.6414  -0.8138   2.0496
 DXS  H15   H   HCR6  0   0.272   6.3606   0.9577   3.1505
 DXS  H16   H   HCR6  0   0.290   4.9015   2.4363   1.8295
 DXS  H17   H   HCR6  0   0.251   5.3111   0.7792  -2.7375
 DXS  H18   H   HCR6  0   0.267   6.5012  -1.0736  -3.7068
 DXS  H19   H   HCR6  0   0.271   8.0798  -2.4160  -2.4045
 DXS  H20   H   HCH3  0   0.263  -3.9238   1.7721   1.9600
 DXS  H21   H   HCH3  0   0.259  -4.9010   0.8035   3.0592
 DXS  H22   H   HCH3  0   0.268  -3.1458   0.7583   3.1559
 DXS  H23   H   HCH3  0   0.258  -2.3874  -6.9091  -2.4717
 DXS  H24   H   HCH3  0   0.227  -3.9183  -6.7005  -1.6033
 DXS  H25   H   HCH3  0   0.226  -3.6070  -5.7860  -3.0951
 DXS  H26   H   HCH3  0   0.212   9.6404  -3.4294  -1.1334
 DXS  H27   H   HCH3  0   0.251   9.5054  -3.9449   0.5487
 DXS  H28   H   HCH3  0   0.248   8.0809  -3.9776  -0.4896
 DXS  H29   H   HCH3  0   0.253   9.5929  -0.3387   0.9238
 DXS  H30   H   HCH3  0   0.242  10.3234  -1.8549   1.4426
 DXS  H31   H   HCH3  0   0.224  10.5681  -1.2727  -0.2128
 DXS  H32   H   HNH1  0   0.404   0.3541  -1.4522   0.0779
 DXS  H33   H   HNC1  0   0.414   3.1529   1.0449  -2.1860

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
 DXS  CLAX  CAU  single    1.728  0.020  1.728
 DXS  CAU   CAT  aromatic  1.388  0.020  1.388
 DXS  CAU   CAV  aromatic  1.387  0.020  1.387
 DXS  CAT   CAS  aromatic  1.384  0.020  1.384
 DXS  CAV   CAW  aromatic  1.385  0.020  1.385
 DXS  CAS   CAR  aromatic  1.392  0.020  1.392
 DXS  CAW   CAR  aromatic  1.392  0.020  1.392
 DXS  CAR   CAI  single    1.483  0.020  1.483
 DXS  OAO   CAI  double    1.210  0.020  1.210
 DXS  CAI   NAF  single    1.389  0.020  1.389
 DXS  CBN   CAE  single    1.488  0.020  1.488
 DXS  NAF   CAE  aromatic  1.404  0.020  1.404
 DXS  NAF   CAG  aromatic  1.399  0.020  1.399
 DXS  OAN   CAC  double    1.220  0.020  1.220
 DXS  CAE   CAA  aromatic  1.359  0.020  1.359
 DXS  OBL   SAZ  double    1.453  0.020  1.453
 DXS  CAG   CAJ  aromatic  1.385  0.020  1.385
 DXS  CAG   CAH  aromatic  1.402  0.020  1.402
 DXS  OBM   SAZ  double    1.454  0.020  1.454
 DXS  CAJ   CAK  aromatic  1.388  0.020  1.388
 DXS  CAA   CAH  aromatic  1.437  0.020  1.437
 DXS  CAA   CAB  single    1.494  0.020  1.494
 DXS  CAC   CAB  single    1.519  0.020  1.519
 DXS  CAC   NAD  single    1.345  0.020  1.345
 DXS  SAZ   NAY  single    1.647  0.020  1.647
 DXS  SAZ   CBA  single    1.780  0.020  1.780
 DXS  CAH   CAM  aromatic  1.389  0.020  1.389
 DXS  CAP   CAQ  single    1.525  0.020  1.525
 DXS  CAP   NAD  single    1.442  0.020  1.442
 DXS  NAY   CAQ  single    1.459  0.020  1.459
 DXS  CAK   CAL  aromatic  1.402  0.020  1.402
 DXS  CBF   CBA  aromatic  1.370  0.020  1.370
 DXS  CBF   CBE  aromatic  1.403  0.020  1.403
 DXS  CBA   CBB  aromatic  1.427  0.020  1.427
 DXS  CAM   CAL  aromatic  1.390  0.020  1.390
 DXS  CAL   OBO  single    1.350  0.020  1.350
 DXS  CBE   CBD  aromatic  1.366  0.020  1.366
 DXS  CBB   CBG  aromatic  1.416  0.020  1.416
 DXS  CBB   CBC  aromatic  1.425  0.020  1.425
 DXS  CBG   CBH  aromatic  1.367  0.020  1.367
 DXS  OBO   CBP  single    1.412  0.020  1.412
 DXS  CBD   CBC  aromatic  1.413  0.020  1.413
 DXS  CBC   CBJ  aromatic  1.433  0.020  1.433
 DXS  CBH   CBI  aromatic  1.403  0.020  1.403
 DXS  CBJ   CBI  aromatic  1.375  0.020  1.375
 DXS  CBJ   NBK  single    1.401  0.020  1.401
 DXS  NBK   CBQ  single    1.447  0.020  1.447
 DXS  NBK   CBR  single    1.457  0.020  1.457
 DXS  CAB   H1   single    0.970  0.020  1.090
 DXS  CAB   H2   single    0.970  0.020  1.090
 DXS  CAJ   H3   single    0.930  0.020  1.080
 DXS  CAK   H4   single    0.930  0.020  1.080
 DXS  CAM   H5   single    0.930  0.020  1.080
 DXS  CAP   H6   single    0.970  0.020  1.090
 DXS  CAP   H7   single    0.970  0.020  1.090
 DXS  CAQ   H8   single    0.970  0.020  1.090
 DXS  CAQ   H9   single    0.970  0.020  1.090
 DXS  CAS   H10  single    0.930  0.020  1.080
 DXS  CAT   H11  single    0.930  0.020  1.080
 DXS  CAV   H12  single    0.930  0.020  1.080
 DXS  CAW   H13  single    0.930  0.020  1.080
 DXS  CBD   H14  single    0.930  0.020  1.080
 DXS  CBE   H15  single    0.930  0.020  1.080
 DXS  CBF   H16  single    0.930  0.020  1.080
 DXS  CBG   H17  single    0.930  0.020  1.080
 DXS  CBH   H18  single    0.930  0.020  1.080
 DXS  CBI   H19  single    0.930  0.020  1.080
 DXS  CBN   H20  single    0.970  0.020  1.090
 DXS  CBN   H21  single    0.970  0.020  1.090
 DXS  CBN   H22  single    0.970  0.020  1.090
 DXS  CBP   H23  single    0.970  0.020  1.090
 DXS  CBP   H24  single    0.970  0.020  1.090
 DXS  CBP   H25  single    0.970  0.020  1.090
 DXS  CBQ   H26  single    0.970  0.020  1.090
 DXS  CBQ   H27  single    0.970  0.020  1.090
 DXS  CBQ   H28  single    0.970  0.020  1.090
 DXS  CBR   H29  single    0.970  0.020  1.090
 DXS  CBR   H30  single    0.970  0.020  1.090
 DXS  CBR   H31  single    0.970  0.020  1.090
 DXS  NAD   H32  single    0.860  0.020  1.020
 DXS  NAY   H33  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
 DXS  CAH   CAA  CAE  108.02  3.000
 DXS  CAH   CAA  CAB  125.36  3.000
 DXS  CAE   CAA  CAB  126.62  3.000
 DXS  H2    CAB  H1   106.67  3.000
 DXS  H2    CAB  CAC  111.86  3.000
 DXS  H1    CAB  CAC  107.68  3.000
 DXS  H2    CAB  CAA  110.23  3.000
 DXS  H1    CAB  CAA  110.80  3.000
 DXS  CAC   CAB  CAA  109.55  3.000
 DXS  OAN   CAC  NAD  123.16  3.000
 DXS  NAD   CAC  CAB  115.38  3.000
 DXS  OAN   CAC  CAB  121.41  3.000
 DXS  NAF   CAE  CBN  124.16  3.000
 DXS  NAF   CAE  CAA  108.80  3.000
 DXS  CBN   CAE  CAA  126.75  3.000
 DXS  NAF   CAG  CAJ  131.69  3.000
 DXS  CAJ   CAG  CAH  120.95  3.000
 DXS  NAF   CAG  CAH  107.30  3.000
 DXS  CAM   CAH  CAG  120.48  3.000
 DXS  CAM   CAH  CAA  132.21  3.000
 DXS  CAG   CAH  CAA  107.31  3.000
 DXS  OAO   CAI  NAF  120.96  3.000
 DXS  NAF   CAI  CAR  117.67  3.000
 DXS  OAO   CAI  CAR  121.25  3.000
 DXS  H3    CAJ  CAK  119.11  3.000
 DXS  H3    CAJ  CAG  122.54  3.000
 DXS  CAK   CAJ  CAG  118.34  3.000
 DXS  H4    CAK  CAL  120.92  3.000
 DXS  H4    CAK  CAJ  117.90  3.000
 DXS  CAL   CAK  CAJ  121.18  3.000
 DXS  OBO   CAL  CAM  116.11  3.000
 DXS  OBO   CAL  CAK  123.73  3.000
 DXS  CAM   CAL  CAK  120.16  3.000
 DXS  H5    CAM  CAL  119.60  3.000
 DXS  H5    CAM  CAH  121.51  3.000
 DXS  CAL   CAM  CAH  118.89  3.000
 DXS  H7    CAP  H6   107.51  3.000
 DXS  H7    CAP  NAD  107.98  3.000
 DXS  H6    CAP  NAD  109.67  3.000
 DXS  H7    CAP  CAQ  110.15  3.000
 DXS  H6    CAP  CAQ  109.90  3.000
 DXS  NAD   CAP  CAQ  111.53  3.000
 DXS  H9    CAQ  H8   108.01  3.000
 DXS  H9    CAQ  NAY  111.98  3.000
 DXS  H8    CAQ  NAY  108.83  3.000
 DXS  H9    CAQ  CAP  109.79  3.000
 DXS  H8    CAQ  CAP  109.29  3.000
 DXS  NAY   CAQ  CAP  108.90  3.000
 DXS  CAW   CAR  CAS  119.69  3.000
 DXS  CAW   CAR  CAI  120.96  3.000
 DXS  CAS   CAR  CAI  119.08  3.000
 DXS  H10   CAS  CAT  119.33  3.000
 DXS  H10   CAS  CAR  120.27  3.000
 DXS  CAT   CAS  CAR  120.39  3.000
 DXS  H11   CAT  CAU  120.57  3.000
 DXS  H11   CAT  CAS  120.37  3.000
 DXS  CAU   CAT  CAS  119.06  3.000
 DXS  CLAX  CAU  CAV  119.34  3.000
 DXS  CAV   CAU  CAT  121.40  3.000
 DXS  CLAX  CAU  CAT  119.25  3.000
 DXS  H12   CAV  CAW  120.27  3.000
 DXS  H12   CAV  CAU  120.71  3.000
 DXS  CAW   CAV  CAU  119.01  3.000
 DXS  H13   CAW  CAV  118.96  3.000
 DXS  H13   CAW  CAR  120.62  3.000
 DXS  CAV   CAW  CAR  120.41  3.000
 DXS  SAZ   CBA  CBF  116.52  3.000
 DXS  CBF   CBA  CBB  121.84  3.000
 DXS  SAZ   CBA  CBB  121.59  3.000
 DXS  CBG   CBB  CBC  118.52  3.000
 DXS  CBC   CBB  CBA  117.20  3.000
 DXS  CBG   CBB  CBA  124.25  3.000
 DXS  CBJ   CBC  CBD  120.47  3.000
 DXS  CBJ   CBC  CBB  120.10  3.000
 DXS  CBD   CBC  CBB  119.38  3.000
 DXS  H14   CBD  CBE  119.50  3.000
 DXS  H14   CBD  CBC  119.05  3.000
 DXS  CBE   CBD  CBC  121.44  3.000
 DXS  H15   CBE  CBF  119.48  3.000
 DXS  H15   CBE  CBD  120.55  3.000
 DXS  CBF   CBE  CBD  119.97  3.000
 DXS  H16   CBF  CBE  119.18  3.000
 DXS  H16   CBF  CBA  120.74  3.000
 DXS  CBE   CBF  CBA  120.08  3.000
 DXS  H17   CBG  CBH  118.14  3.000
 DXS  H17   CBG  CBB  121.78  3.000
 DXS  CBH   CBG  CBB  120.07  3.000
 DXS  H18   CBH  CBI  118.96  3.000
 DXS  H18   CBH  CBG  119.35  3.000
 DXS  CBI   CBH  CBG  121.66  3.000
 DXS  H19   CBI  CBJ  120.62  3.000
 DXS  H19   CBI  CBH  118.76  3.000
 DXS  CBJ   CBI  CBH  120.59  3.000
 DXS  NBK   CBJ  CBI  122.68  3.000
 DXS  NBK   CBJ  CBC  118.46  3.000
 DXS  CBI   CBJ  CBC  118.84  3.000
 DXS  H22   CBN  H21  107.73  3.000
 DXS  H22   CBN  H20  107.03  3.000
 DXS  H21   CBN  H20  107.91  3.000
 DXS  H22   CBN  CAE  108.73  3.000
 DXS  H21   CBN  CAE  112.23  3.000
 DXS  H20   CBN  CAE  112.97  3.000
 DXS  H25   CBP  H24  108.72  3.000
 DXS  H25   CBP  H23  108.63  3.000
 DXS  H24   CBP  H23  108.72  3.000
 DXS  H25   CBP  OBO  112.20  3.000
 DXS  H24   CBP  OBO  111.97  3.000
 DXS  H23   CBP  OBO  106.49  3.000
 DXS  H28   CBQ  H27  107.98  3.000
 DXS  H28   CBQ  H26  108.38  3.000
 DXS  H27   CBQ  H26  107.47  3.000
 DXS  H28   CBQ  NBK  110.41  3.000
 DXS  H27   CBQ  NBK  108.72  3.000
 DXS  H26   CBQ  NBK  113.69  3.000
 DXS  H31   CBR  H30  108.12  3.000
 DXS  H31   CBR  H29  107.74  3.000
 DXS  H30   CBR  H29  107.92  3.000
 DXS  H31   CBR  NBK  111.88  3.000
 DXS  H30   CBR  NBK  109.63  3.000
 DXS  H29   CBR  NBK  111.41  3.000
 DXS  H32   NAD  CAP  117.55  3.000
 DXS  H32   NAD  CAC  119.14  3.000
 DXS  CAP   NAD  CAC  123.07  3.000
 DXS  CAI   NAF  CAG  123.51  3.000
 DXS  CAG   NAF  CAE  108.50  3.000
 DXS  CAI   NAF  CAE  127.92  3.000
 DXS  H33   NAY  SAZ  112.44  3.000
 DXS  H33   NAY  CAQ  113.93  3.000
 DXS  SAZ   NAY  CAQ  118.73  3.000
 DXS  CBR   NBK  CBQ  111.37  3.000
 DXS  CBR   NBK  CBJ  115.13  3.000
 DXS  CBQ   NBK  CBJ  116.56  3.000
 DXS  CBP   OBO  CAL  118.77  3.000
 DXS  OBM   SAZ  OBL  118.87  3.000
 DXS  OBM   SAZ  NAY  106.58  3.000
 DXS  OBL   SAZ  NAY  106.87  3.000
 DXS  NAY   SAZ  CBA  106.70  3.000
 DXS  OBM   SAZ  CBA  109.81  3.000
 DXS  OBL   SAZ  CBA  107.38  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
 DXS  CONST_01  CAG   NAF  CAE  CAA     0.00   0.0  0
 DXS  CONST_02  NAF   CAG  CAH  CAA     0.00   0.0  0
 DXS  CONST_03  CAJ   CAG  CAH  CAA   180.00   0.0  0
 DXS  CONST_04  CAL   CAM  CAH  CAA   180.00   0.0  0
 DXS  CONST_05  CAJ   CAG  NAF  CAE   180.00   0.0  0
 DXS  CONST_06  CAH   CAG  NAF  CAE     0.00   0.0  0
 DXS  CONST_07  CAG   CAH  CAA  CAE     0.00   0.0  0
 DXS  CONST_08  CAM   CAH  CAA  CAE   180.00   0.0  0
 DXS  CONST_09  CAL   CAK  CAJ  CAG     0.00   0.0  0
 DXS  CONST_10  CAL   CAM  CAH  CAG     0.00   0.0  0
 DXS  CONST_11  CAK   CAJ  CAG  CAH     0.00   0.0  0
 DXS  CONST_12  NAF   CAE  CAA  CAH     0.00   0.0  0
 DXS  CONST_13  CAK   CAL  CAM  CAH     0.00   0.0  0
 DXS  CONST_14  CAM   CAH  CAG  CAJ     0.00   0.0  0
 DXS  CONST_15  CAM   CAL  CAK  CAJ     0.00   0.0  0
 DXS  CONST_16  NAF   CAG  CAJ  CAK   180.00   0.0  0
 DXS  CONST_17  NAF   CAG  CAH  CAM   180.00   0.0  0
 DXS  CONST_18  CAU   CAT  CAS  CAR     0.00   0.0  0
 DXS  CONST_19  CAU   CAV  CAW  CAR     0.00   0.0  0
 DXS  CONST_20  CAV   CAU  CAT  CAS     0.00   0.0  0
 DXS  CONST_21  CAV   CAW  CAR  CAS     0.00   0.0  0
 DXS  CONST_22  CAW   CAV  CAU  CAT     0.00   0.0  0
 DXS  CONST_23  CAW   CAR  CAS  CAT     0.00   0.0  0
 DXS  CONST_24  CBD   CBE  CBF  CBA     0.00   0.0  0
 DXS  CONST_25  CBH   CBG  CBB  CBA   180.00   0.0  0
 DXS  CONST_26  CBD   CBC  CBB  CBA     0.00   0.0  0
 DXS  CONST_27  CBJ   CBC  CBB  CBA   180.00   0.0  0
 DXS  CONST_28  CBE   CBF  CBA  CBB     0.00   0.0  0
 DXS  CONST_29  CBI   CBH  CBG  CBB     0.00   0.0  0
 DXS  CONST_30  CBE   CBD  CBC  CBB     0.00   0.0  0
 DXS  CONST_31  CBI   CBJ  CBC  CBB     0.00   0.0  0
 DXS  CONST_32  CBF   CBA  CBB  CBC     0.00   0.0  0
 DXS  CONST_33  CBH   CBG  CBB  CBC     0.00   0.0  0
 DXS  CONST_34  CBF   CBE  CBD  CBC     0.00   0.0  0
 DXS  CONST_35  CBH   CBI  CBJ  CBC     0.00   0.0  0
 DXS  CONST_36  CBG   CBB  CBC  CBD   180.00   0.0  0
 DXS  CONST_37  CBI   CBJ  CBC  CBD   180.00   0.0  0
 DXS  CONST_38  CBJ   CBC  CBD  CBE   180.00   0.0  0
 DXS  CONST_39  CBG   CBB  CBA  CBF   180.00   0.0  0
 DXS  CONST_40  CBJ   CBC  CBB  CBG     0.00   0.0  0
 DXS  CONST_41  CBJ   CBI  CBH  CBG     0.00   0.0  0
 DXS  CONST_42  CAI   NAF  CAE  CAA   180.00   0.0  0
 DXS  CONST_43  NAF   CAE  CAA  CAB   180.00   0.0  0
 DXS  CONST_44  CAG   CAH  CAA  CAB   180.00   0.0  0
 DXS  CONST_45  CAM   CAH  CAA  CAB     0.00   0.0  0
 DXS  CONST_46  CBN   CAE  NAF  CAG   180.00   0.0  0
 DXS  CONST_47  CAI   NAF  CAG  CAH   180.00   0.0  0
 DXS  CONST_48  CBN   CAE  CAA  CAH   180.00   0.0  0
 DXS  CONST_49  OBO   CAL  CAM  CAH   180.00   0.0  0
 DXS  CONST_50  CAT   CAS  CAR  CAI   180.00   0.0  0
 DXS  CONST_51  CAV   CAW  CAR  CAI   180.00   0.0  0
 DXS  CONST_52  CAJ   CAG  NAF  CAI     0.00   0.0  0
 DXS  CONST_53  OBO   CAL  CAK  CAJ   180.00   0.0  0
 DXS  CONST_54  CLAX  CAU  CAT  CAS   180.00   0.0  0
 DXS  CONST_55  CLAX  CAU  CAV  CAW   180.00   0.0  0
 DXS  CONST_56  NBK   CBJ  CBC  CBB   180.00   0.0  0
 DXS  CONST_57  SAZ   CBA  CBB  CBC   180.00   0.0  0
 DXS  CONST_58  NBK   CBJ  CBC  CBD     0.00   0.0  0
 DXS  CONST_59  SAZ   CBA  CBF  CBE   180.00   0.0  0
 DXS  CONST_60  SAZ   CBA  CBB  CBG     0.00   0.0  0
 DXS  CONST_61  NBK   CBJ  CBI  CBH   180.00   0.0  0
 DXS  CONST_64  H5    CAM  CAH  CAA     0.00   0.0  0
 DXS  CONST_65  H4    CAK  CAJ  CAG   180.00   0.0  0
 DXS  CONST_66  H3    CAJ  CAG  CAH   180.00   0.0  0
 DXS  CONST_67  H11   CAT  CAS  CAR   180.00   0.0  0
 DXS  CONST_68  H12   CAV  CAW  CAR   180.00   0.0  0
 DXS  CONST_69  H13   CAW  CAR  CAS   180.00   0.0  0
 DXS  CONST_70  H10   CAS  CAT  CAU   180.00   0.0  0
 DXS  CONST_71  H15   CBE  CBF  CBA   180.00   0.0  0
 DXS  CONST_72  H17   CBG  CBB  CBA     0.00   0.0  0
 DXS  CONST_73  H16   CBF  CBA  CBB   180.00   0.0  0
 DXS  CONST_74  H18   CBH  CBG  CBB   180.00   0.0  0
 DXS  CONST_75  H14   CBD  CBC  CBB   180.00   0.0  0
 DXS  CONST_76  H19   CBI  CBJ  CBC   180.00   0.0  0
 DXS  CONST_83  CAP   NAD  CAC  CAB   180.00   0.0  0
 DXS  CONST_84  OAN   CAC  NAD  CAP     0.00   0.0  0
 DXS  CONST_85  H32   NAD  CAC  CAB     0.00   0.0  0
 DXS  Var_01    NAF   CAI  CAR  CAS  -144.71  30.0  2
 DXS  Var_02    CAE   CAA  CAB  CAC   -84.25  30.0  1
 DXS  Var_03    OBL   SAZ  CBA  CBB  -178.64  30.0  2
 DXS  Var_04    H20   CBN  CAE  CAA   100.75  30.0  2
 DXS  Var_05    OAN   CAC  CAB  CAA    75.37  30.0  1
 DXS  Var_06    CBA   SAZ  NAY  CAQ    57.35  30.0  2
 DXS  Var_07    H23   CBP  OBO  CAL  -178.22  30.0  3
 DXS  Var_08    H26   CBQ  NBK  CBJ    73.55  30.0  3
 DXS  Var_09    H29   CBR  NBK  CBJ    42.79  30.0  3
 DXS  Var_10    CAQ   CAP  NAD  CAC    86.78  30.0  1
 DXS  Var_11    SAZ   NAY  CAQ  CAP   165.72  30.0  1
 DXS  Var_12    NAY   CAQ  CAP  NAD   179.43  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
 DXS  plan-1  CAI   0.020
 DXS  plan-1  CAR   0.020
 DXS  plan-1  CAS   0.020
 DXS  plan-1  CAT   0.020
 DXS  plan-1  CAU   0.020
 DXS  plan-1  CAV   0.020
 DXS  plan-1  CAW   0.020
 DXS  plan-1  CLAX  0.020
 DXS  plan-1  H10   0.020
 DXS  plan-1  H11   0.020
 DXS  plan-1  H12   0.020
 DXS  plan-1  H13   0.020
 DXS  plan-2  CAA   0.020
 DXS  plan-2  CAB   0.020
 DXS  plan-2  CAE   0.020
 DXS  plan-2  CAG   0.020
 DXS  plan-2  CAH   0.020
 DXS  plan-2  CAI   0.020
 DXS  plan-2  CAJ   0.020
 DXS  plan-2  CAK   0.020
 DXS  plan-2  CAL   0.020
 DXS  plan-2  CAM   0.020
 DXS  plan-2  CAR   0.020
 DXS  plan-2  CBN   0.020
 DXS  plan-2  NAF   0.020
 DXS  plan-2  OAO   0.020
 DXS  plan-2  OBO   0.020
 DXS  plan-2  H3    0.020
 DXS  plan-2  H4    0.020
 DXS  plan-2  H5    0.020
 DXS  plan-3  CBA   0.020
 DXS  plan-3  CBB   0.020
 DXS  plan-3  CBC   0.020
 DXS  plan-3  CBD   0.020
 DXS  plan-3  CBE   0.020
 DXS  plan-3  CBF   0.020
 DXS  plan-3  CBG   0.020
 DXS  plan-3  CBH   0.020
 DXS  plan-3  CBI   0.020
 DXS  plan-3  CBJ   0.020
 DXS  plan-3  NBK   0.020
 DXS  plan-3  SAZ   0.020
 DXS  plan-3  H14   0.020
 DXS  plan-3  H15   0.020
 DXS  plan-3  H16   0.020
 DXS  plan-3  H17   0.020
 DXS  plan-3  H18   0.020
 DXS  plan-3  H19   0.020
 DXS  plan-4  CAB   0.020
 DXS  plan-4  CAC   0.020
 DXS  plan-4  CAP   0.020
 DXS  plan-4  NAD   0.020
 DXS  plan-4  OAN   0.020
 DXS  plan-4  H32   0.020
 DXS  plan-5  CBJ   0.020
 DXS  plan-5  CBQ   0.020
 DXS  plan-5  CBR   0.020
 DXS  plan-5  NBK   0.020

