# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 15:28:07 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25
#
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
 DF3  DF3  N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide  ligand  63  39  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DF3
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
 DF3  OAA   O  O     0  -0.458   -5.5386   2.0882   0.1292
 DF3  OAB   O  O     0  -0.480    5.2563   1.4012  -0.0074
 DF3  FAC   F  F     0  -0.313   10.1179  -0.4464   0.9741
 DF3  FAD   F  F     0  -0.313   10.1761   0.5256  -0.9407
 DF3  FAE   F  F     0  -0.301   10.8655  -1.5032  -0.7445
 DF3  CAF   C  CR16  0  -0.224    7.0101  -2.7681  -1.4737
 DF3  CAG   C  CR16  0  -0.269    0.8208   5.7212   1.1435
 DF3  CAH   C  CR16  0  -0.280    2.0957   5.2056   0.8561
 DF3  CAI   C  CR16  0  -0.286    5.9427  -1.9632  -1.1124
 DF3  CAJ   C  CR16  0  -0.283    8.3125  -2.3599  -1.2265
 DF3  CAK   C  CR16  0  -0.323   -7.8073   0.2597  -0.1387
 DF3  CAL   C  CR16  0  -0.356   -9.0843  -0.2818  -0.1410
 DF3  CAM   C  CR16  0  -0.353   -0.3169   4.9731   0.9143
 DF3  CAN   C  CR16  0  -0.307    2.2593   3.9366   0.3358
 DF3  CAO   C  CR16  0  -0.473   -6.9084  -1.9673  -0.2411
 DF3  CAP   C  CR16  0  -0.296    7.4717  -0.3134  -0.2733
 DF3  CAQ   C  CR15  0  -0.028   -0.3674   1.6039  -0.4351
 DF3  CAR   C  CH2   0  -0.302    2.7037   0.4153   0.4786
 DF3  CAS   C  CH2   0  -0.228  -10.6691  -3.4779  -0.6192
 DF3  CAT   C  CH2   0  -0.227   -9.6163  -4.3147   0.0664
 DF3  CAU   C  CH2   0  -0.327    2.0512   1.0404  -0.7570
 DF3  CAV   C  CH2   0  -0.718   -3.3631   1.1489  -0.1833
 DF3  NAW   N  NH1   0  -0.651    3.8647  -0.3655   0.1272
 DF3  NAX   N  NH1   0  -0.745   -5.3690  -0.1573  -0.2291
 DF3  OAY   O  O2    0  -0.481  -10.5663  -2.1251  -0.2025
 DF3  OAZ   O  O2    0  -0.480   -8.3188  -3.8456  -0.2730
 DF3  SBA   S  S2    0   0.037   -2.8417   2.8343   0.1922
 DF3  CBB   C  C     0   0.572   -4.8740   1.0894  -0.0728
 DF3  CBC   C  C     0   0.549    5.0596   0.1977  -0.1102
 DF3  CBD   C  CR6   0   0.377   -6.7031  -0.5897  -0.2003
 DF3  CBE   C  CR6   0  -0.011    6.1668  -0.7308  -0.5018
 DF3  CBF   C  CR6   0  -0.172    8.5392  -1.1293  -0.6248
 DF3  CBG   C  CR6   0   0.305   -9.2962  -1.6498  -0.1924
 DF3  CBH   C  CR6   0   0.337   -8.1872  -2.5003  -0.2365
 DF3  CBI   C  CR5   0  -0.249   -1.1079   2.6522   0.0345
 DF3  CBJ   C  CR56  0   0.073   -0.1803   3.6848   0.3883
 DF3  CBK   C  CR56  0   0.371    1.1073   3.1839   0.1027
 DF3  NBL   N  NR5   0  -0.540    0.9678   1.9227  -0.4020
 DF3  CBM   C  CT    0   1.056    9.9270  -0.6455  -0.3380
 DF3  HAF   H  HCR6  0   0.278    6.8279  -3.7180  -1.9568
 DF3  HAG   H  HCR6  0   0.250    0.7328   6.7188   1.5537
 DF3  HAH   H  HCR6  0   0.252    2.9696   5.8143   1.0489
 DF3  HAI   H  HCR6  0   0.271    4.9393  -2.3012  -1.3366
 DF3  HAJ   H  HCR6  0   0.279    9.1317  -3.0050  -1.5122
 DF3  HAK   H  HCR6  0   0.280   -7.6935   1.3297  -0.1022
 DF3  HAL   H  HCR6  0   0.270   -9.9409   0.3796  -0.1054
 DF3  HAM   H  HCR6  0   0.246   -1.2950   5.3796   1.1415
 DF3  HAN   H  HCR6  0   0.264    3.2472   3.5433   0.1280
 DF3  HAO   H  HCR6  0   0.281   -6.0653  -2.6481  -0.2744
 DF3  HAP   H  HCR6  0   0.278    7.6428   0.6516   0.1867
 DF3  HAQ   H  HCR5  0   0.296   -0.6813   0.6411  -0.8063
 DF3  HAR   H  HCH2  0   0.256    2.9833   1.1920   1.1918
 DF3  HARA  H  HCH2  0   0.272    1.9942  -0.2423   0.9788
 DF3  HAS   H  HCH2  0   0.243  -10.5624  -3.5479  -1.7073
 DF3  HASA  H  HCH2  0   0.262  -11.6652  -3.8242  -0.3484
 DF3  HAT   H  HCH2  0   0.245   -9.7529  -4.2865   1.1526
 DF3  HATA  H  HCH2  0   0.262   -9.6791  -5.3513  -0.2612
 DF3  HAU   H  HCH2  0   0.268    2.7897   1.6008  -1.3321
 DF3  HAUA  H  HCH2  0   0.276    1.6605   0.2593  -1.4082
 DF3  HAV   H  HCH2  0   0.316   -3.0582   0.8696  -1.1955
 DF3  HAVA  H  HCH2  0   0.312   -2.8996   0.4416   0.5092
 DF3  HNAW  H  HNH1  0   0.416    3.7654  -1.3665   0.1047
 DF3  HNAX  H  HNH1  0   0.424   -4.6897  -0.8910  -0.3683

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
 DF3  OAA  CBB   double    1.217  0.020  1.217
 DF3  OAB  CBC   double    1.224  0.020  1.224
 DF3  CBM  FAC   single    1.341  0.020  1.341
 DF3  CBM  FAD   single    1.340  0.020  1.340
 DF3  FAE  CBM   single    1.335  0.020  1.335
 DF3  CAF  CAI   aromatic  1.385  0.020  1.385
 DF3  CAF  CAJ   aromatic  1.387  0.020  1.387
 DF3  CAF  HAF   single    0.930  0.020  1.080
 DF3  CAM  CAG   aromatic  1.381  0.020  1.381
 DF3  CAG  CAH   aromatic  1.405  0.020  1.405
 DF3  CAG  HAG   single    0.930  0.020  1.080
 DF3  CAH  CAN   aromatic  1.381  0.020  1.381
 DF3  CAH  HAH   single    0.930  0.020  1.080
 DF3  CAI  CBE   aromatic  1.394  0.020  1.394
 DF3  CAI  HAI   single    0.930  0.020  1.080
 DF3  CAJ  CBF   aromatic  1.388  0.020  1.388
 DF3  CAJ  HAJ   single    0.930  0.020  1.080
 DF3  CAL  CAK   aromatic  1.387  0.020  1.387
 DF3  CAK  CBD   aromatic  1.394  0.020  1.394
 DF3  CAK  HAK   single    0.930  0.020  1.080
 DF3  CAL  CBG   aromatic  1.385  0.020  1.385
 DF3  CAL  HAL   single    0.930  0.020  1.080
 DF3  CAM  CBJ   aromatic  1.398  0.020  1.398
 DF3  CAM  HAM   single    0.930  0.020  1.080
 DF3  CBK  CAN   aromatic  1.396  0.020  1.396
 DF3  CAN  HAN   single    0.930  0.020  1.080
 DF3  CBD  CAO   aromatic  1.393  0.020  1.393
 DF3  CBH  CAO   aromatic  1.385  0.020  1.385
 DF3  CAO  HAO   single    0.930  0.020  1.080
 DF3  CBE  CAP   aromatic  1.389  0.020  1.389
 DF3  CBF  CAP   aromatic  1.389  0.020  1.389
 DF3  CAP  HAP   single    0.930  0.020  1.080
 DF3  CBI  CAQ   aromatic  1.367  0.020  1.367
 DF3  CAQ  NBL   aromatic  1.373  0.020  1.373
 DF3  CAQ  HAQ   single    0.930  0.020  1.080
 DF3  NAW  CAR   single    1.443  0.020  1.443
 DF3  CAU  CAR   single    1.531  0.020  1.531
 DF3  CAR  HAR   single    0.970  0.020  1.090
 DF3  CAR  HARA  single    0.970  0.020  1.090
 DF3  OAY  CAS   single    1.419  0.020  1.419
 DF3  CAS  CAT   single    1.510  0.020  1.510
 DF3  CAS  HAS   single    0.970  0.020  1.090
 DF3  CAS  HASA  single    0.970  0.020  1.090
 DF3  CAT  OAZ   single    1.421  0.020  1.421
 DF3  CAT  HAT   single    0.970  0.020  1.090
 DF3  CAT  HATA  single    0.970  0.020  1.090
 DF3  NBL  CAU   single    1.442  0.020  1.442
 DF3  CAU  HAU   single    0.970  0.020  1.090
 DF3  CAU  HAUA  single    0.970  0.020  1.090
 DF3  CBB  CAV   single    1.516  0.020  1.516
 DF3  CAV  SBA   single    1.804  0.020  1.804
 DF3  CAV  HAV   single    0.970  0.020  1.090
 DF3  CAV  HAVA  single    0.970  0.020  1.090
 DF3  CBC  NAW   single    1.342  0.020  1.342
 DF3  NAW  HNAW  single    0.860  0.020  1.020
 DF3  CBB  NAX   single    1.350  0.020  1.350
 DF3  CBD  NAX   single    1.403  0.020  1.403
 DF3  NAX  HNAX  single    0.860  0.020  1.020
 DF3  OAY  CBG   single    1.356  0.020  1.356
 DF3  CBH  OAZ   single    1.352  0.020  1.352
 DF3  SBA  CBI   single    1.750  0.020  1.750
 DF3  CBE  CBC   single    1.497  0.020  1.497
 DF3  CBF  CBM   single    1.497  0.020  1.497
 DF3  CBG  CBH   aromatic  1.398  0.020  1.398
 DF3  CBI  CBJ   aromatic  1.432  0.020  1.432
 DF3  CBJ  CBK   aromatic  1.411  0.020  1.411
 DF3  CBK  NBL   aromatic  1.366  0.020  1.366

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
 DF3  HAF   CAF  CAJ  119.77  3.000
 DF3  HAF   CAF  CAI  119.82  3.000
 DF3  CAJ   CAF  CAI  120.41  3.000
 DF3  HAG   CAG  CAM  119.69  3.000
 DF3  HAG   CAG  CAH  119.31  3.000
 DF3  CAM   CAG  CAH  121.00  3.000
 DF3  HAH   CAH  CAN  119.22  3.000
 DF3  HAH   CAH  CAG  119.34  3.000
 DF3  CAN   CAH  CAG  121.44  3.000
 DF3  HAI   CAI  CBE  121.07  3.000
 DF3  HAI   CAI  CAF  118.63  3.000
 DF3  CBE   CAI  CAF  120.29  3.000
 DF3  HAJ   CAJ  CBF  121.31  3.000
 DF3  HAJ   CAJ  CAF  119.26  3.000
 DF3  CBF   CAJ  CAF  119.43  3.000
 DF3  HAK   CAK  CBD  121.55  3.000
 DF3  HAK   CAK  CAL  119.03  3.000
 DF3  CBD   CAK  CAL  119.42  3.000
 DF3  HAL   CAL  CBG  118.91  3.000
 DF3  HAL   CAL  CAK  119.33  3.000
 DF3  CBG   CAL  CAK  121.76  3.000
 DF3  HAM   CAM  CBJ  120.86  3.000
 DF3  HAM   CAM  CAG  120.39  3.000
 DF3  CBJ   CAM  CAG  118.76  3.000
 DF3  HAN   CAN  CBK  121.66  3.000
 DF3  HAN   CAN  CAH  120.91  3.000
 DF3  CBK   CAN  CAH  117.43  3.000
 DF3  HAO   CAO  CBH  118.44  3.000
 DF3  HAO   CAO  CBD  120.48  3.000
 DF3  CBH   CAO  CBD  121.08  3.000
 DF3  HAP   CAP  CBF  120.65  3.000
 DF3  HAP   CAP  CBE  119.09  3.000
 DF3  CBF   CAP  CBE  120.26  3.000
 DF3  HAQ   CAQ  NBL  119.91  3.000
 DF3  HAQ   CAQ  CBI  130.19  3.000
 DF3  NBL   CAQ  CBI  109.90  3.000
 DF3  HARA  CAR  HAR  107.25  3.000
 DF3  HARA  CAR  NAW  108.02  3.000
 DF3  HAR   CAR  NAW  109.78  3.000
 DF3  HARA  CAR  CAU  109.85  3.000
 DF3  HAR   CAR  CAU  110.25  3.000
 DF3  NAW   CAR  CAU  111.56  3.000
 DF3  HASA  CAS  HAS  108.41  3.000
 DF3  HASA  CAS  OAY  107.25  3.000
 DF3  HAS   CAS  OAY  110.21  3.000
 DF3  HASA  CAS  CAT  110.41  3.000
 DF3  HAS   CAS  CAT  110.35  3.000
 DF3  OAY   CAS  CAT  110.15  3.000
 DF3  HATA  CAT  HAT  108.40  3.000
 DF3  HATA  CAT  OAZ  107.16  3.000
 DF3  HAT   CAT  OAZ  110.02  3.000
 DF3  HATA  CAT  CAS  110.54  3.000
 DF3  HAT   CAT  CAS  110.44  3.000
 DF3  OAZ   CAT  CAS  110.21  3.000
 DF3  HAUA  CAU  HAU  107.22  3.000
 DF3  HAUA  CAU  NBL  108.45  3.000
 DF3  HAU   CAU  NBL  108.91  3.000
 DF3  HAUA  CAU  CAR  110.03  3.000
 DF3  HAU   CAU  CAR  110.29  3.000
 DF3  NBL   CAU  CAR  111.81  3.000
 DF3  HAVA  CAV  HAV  107.64  3.000
 DF3  HAVA  CAV  CBB  110.56  3.000
 DF3  HAV   CAV  CBB  109.60  3.000
 DF3  HAVA  CAV  SBA  110.49  3.000
 DF3  HAV   CAV  SBA  110.53  3.000
 DF3  CBB   CAV  SBA  108.03  3.000
 DF3  HNAW  NAW  CBC  120.09  3.000
 DF3  HNAW  NAW  CAR  117.68  3.000
 DF3  CBC   NAW  CAR  122.17  3.000
 DF3  HNAX  NAX  CBD  114.76  3.000
 DF3  HNAX  NAX  CBB  116.12  3.000
 DF3  CBD   NAX  CBB  129.11  3.000
 DF3  CBG   OAY  CAS  113.84  3.000
 DF3  CBH   OAZ  CAT  114.26  3.000
 DF3  CBI   SBA  CAV   99.81  3.000
 DF3  NAX   CBB  CAV  113.15  3.000
 DF3  NAX   CBB  OAA  125.23  3.000
 DF3  CAV   CBB  OAA  121.63  3.000
 DF3  CBE   CBC  NAW  116.39  3.000
 DF3  CBE   CBC  OAB  120.87  3.000
 DF3  NAW   CBC  OAB  122.75  3.000
 DF3  NAX   CBD  CAO  116.38  3.000
 DF3  NAX   CBD  CAK  124.49  3.000
 DF3  CAO   CBD  CAK  119.13  3.000
 DF3  CBC   CBE  CAP  117.74  3.000
 DF3  CBC   CBE  CAI  122.97  3.000
 DF3  CAP   CBE  CAI  119.27  3.000
 DF3  CBM   CBF  CAP  118.30  3.000
 DF3  CBM   CBF  CAJ  121.38  3.000
 DF3  CAP   CBF  CAJ  120.32  3.000
 DF3  CBH   CBG  OAY  121.96  3.000
 DF3  CBH   CBG  CAL  118.72  3.000
 DF3  OAY   CBG  CAL  119.32  3.000
 DF3  CBG   CBH  OAZ  121.93  3.000
 DF3  CBG   CBH  CAO  119.88  3.000
 DF3  OAZ   CBH  CAO  118.20  3.000
 DF3  CBJ   CBI  SBA  122.97  3.000
 DF3  CBJ   CBI  CAQ  106.67  3.000
 DF3  SBA   CBI  CAQ  130.35  3.000
 DF3  CBK   CBJ  CBI  106.56  3.000
 DF3  CBK   CBJ  CAM  119.50  3.000
 DF3  CBI   CBJ  CAM  133.93  3.000
 DF3  NBL   CBK  CBJ  108.03  3.000
 DF3  NBL   CBK  CAN  130.10  3.000
 DF3  CBJ   CBK  CAN  121.87  3.000
 DF3  CBK   NBL  CAU  125.42  3.000
 DF3  CBK   NBL  CAQ  108.83  3.000
 DF3  CAU   NBL  CAQ  125.64  3.000
 DF3  CBF   CBM  FAE  112.68  3.000
 DF3  CBF   CBM  FAD  111.62  3.000
 DF3  FAE   CBM  FAD  107.09  3.000
 DF3  CBF   CBM  FAC  111.55  3.000
 DF3  FAE   CBM  FAC  107.06  3.000
 DF3  FAD   CBM  FAC  106.49  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
 DF3  CONST_01  CAP   CBE  CAI  CAF     0.00   0.0  0
 DF3  CONST_02  CAP   CBF  CAJ  CAF     0.00   0.0  0
 DF3  CONST_03  CBI   CBJ  CAM  CAG   180.00   0.0  0
 DF3  CONST_04  CBK   CBJ  CAM  CAG     0.00   0.0  0
 DF3  CONST_05  CBK   CAN  CAH  CAG     0.00   0.0  0
 DF3  CONST_06  CBJ   CAM  CAG  CAH     0.00   0.0  0
 DF3  CONST_07  CBJ   CBK  CAN  CAH     0.00   0.0  0
 DF3  CONST_08  NBL   CBK  CAN  CAH   180.00   0.0  0
 DF3  CONST_09  CBF   CAJ  CAF  CAI     0.00   0.0  0
 DF3  CONST_10  CBF   CAP  CBE  CAI     0.00   0.0  0
 DF3  CONST_11  CBE   CAI  CAF  CAJ     0.00   0.0  0
 DF3  CONST_12  CBE   CAP  CBF  CAJ     0.00   0.0  0
 DF3  CONST_13  CBH   CBG  CAL  CAK     0.00   0.0  0
 DF3  CONST_14  CBH   CAO  CBD  CAK     0.00   0.0  0
 DF3  CONST_15  CAO   CBD  CAK  CAL     0.00   0.0  0
 DF3  CONST_16  CAO   CBH  CBG  CAL     0.00   0.0  0
 DF3  CONST_17  CAN   CAH  CAG  CAM     0.00   0.0  0
 DF3  CONST_18  CAQ   CBI  CBJ  CAM   180.00   0.0  0
 DF3  CONST_19  CAN   CBK  CBJ  CAM     0.00   0.0  0
 DF3  CONST_20  NBL   CBK  CBJ  CAM   180.00   0.0  0
 DF3  CONST_21  CBI   CBJ  CBK  CAN   180.00   0.0  0
 DF3  CONST_22  CAQ   NBL  CBK  CAN   180.00   0.0  0
 DF3  CONST_23  CBK   CBJ  CBI  CAQ     0.00   0.0  0
 DF3  CONST_24  CBJ   CBK  NBL  CAQ     0.00   0.0  0
 DF3  CONST_25  CBG   CAL  CAK  CBD     0.00   0.0  0
 DF3  CONST_26  CBG   CBH  CAO  CBD     0.00   0.0  0
 DF3  CONST_27  CBK   NBL  CAQ  CBI     0.00   0.0  0
 DF3  CONST_28  NBL   CBK  CBJ  CBI     0.00   0.0  0
 DF3  CONST_29  NBL   CAQ  CBI  CBJ     0.00   0.0  0
 DF3  CONST_30  CBC   CBE  CAI  CAF   180.00   0.0  0
 DF3  CONST_31  CBM   CBF  CAJ  CAF   180.00   0.0  0
 DF3  CONST_32  NAX   CBD  CAK  CAL   180.00   0.0  0
 DF3  CONST_33  SBA   CBI  CBJ  CAM     0.00   0.0  0
 DF3  CONST_34  CAU   NBL  CBK  CAN     0.00   0.0  0
 DF3  CONST_35  CBI   CAQ  NBL  CAU   180.00   0.0  0
 DF3  CONST_36  CBJ   CBK  NBL  CAU   180.00   0.0  0
 DF3  CONST_37  CBH   CAO  CBD  NAX   180.00   0.0  0
 DF3  CONST_38  NBL   CAQ  CBI  SBA   180.00   0.0  0
 DF3  CONST_39  CBK   CBJ  CBI  SBA   180.00   0.0  0
 DF3  CONST_40  CBF   CAP  CBE  CBC   180.00   0.0  0
 DF3  CONST_41  CBM   CBF  CAP  CBE   180.00   0.0  0
 DF3  CONST_42  HAN   CAN  CAH  CAG   180.00   0.0  0
 DF3  CONST_43  HAM   CAM  CAG  CAH   180.00   0.0  0
 DF3  CONST_44  HAJ   CAJ  CAF  CAI   180.00   0.0  0
 DF3  CONST_45  HAP   CAP  CBE  CAI   180.00   0.0  0
 DF3  CONST_46  HAI   CAI  CAF  CAJ   180.00   0.0  0
 DF3  CONST_47  HAO   CAO  CBD  CAK   180.00   0.0  0
 DF3  CONST_48  HAH   CAH  CAG  CAM   180.00   0.0  0
 DF3  CONST_49  HAG   CAG  CAH  CAN   180.00   0.0  0
 DF3  CONST_50  HAK   CAK  CBD  CAO   180.00   0.0  0
 DF3  CONST_51  HAL   CAL  CBG  OAY     0.00   0.0  0
 DF3  CONST_52  HAF   CAF  CAI  CBE   180.00   0.0  0
 DF3  CONST_53  HAQ   CAQ  CBI  CBJ   180.00   0.0  0
 DF3  CONST_54  CBB   NAX  CBD  CAK     0.00   0.0  0
 DF3  CONST_55  CBB   NAX  CBD  CAO   180.00   0.0  0
 DF3  CONST_56  HNAX  NAX  CBD  CAK   180.00   0.0  0
 DF3  CONST_57  CBD   NAX  CBB  OAA     0.00   0.0  0
 DF3  CONST_58  CBE   CBC  NAW  CAR   180.00   0.0  0
 DF3  CONST_59  CBD   NAX  CBB  CAV   180.00   0.0  0
 DF3  CONST_60  HNAW  NAW  CBC  CBE     0.00   0.0  0
 DF3  CONST_61  CAR   NAW  CBC  OAB     0.00   0.0  0
 DF3  Var_01    CBH   CBG  OAY  CAS   -16.13  30.0  1
 DF3  Var_02    CBG   CBH  OAZ  CAT   -14.75  30.0  1
 DF3  Var_03    OAZ   CAT  CAS  OAY   -60.81  30.0  1
 DF3  Var_04    CAI   CBE  CBC  OAB  -155.09  30.0  2
 DF3  Var_05    CAJ   CBF  CBM  FAC  -119.23  30.0  2
 DF3  Var_06    CAR   CAU  NBL  CAQ   -99.36  30.0  2
 DF3  Var_07    CBJ   CBI  SBA  CAV  -172.42  30.0  2
 DF3  Var_08    NBL   CAU  CAR  NAW  -174.54  30.0  1
 DF3  Var_09    HAV   CAV  SBA  CBI   -61.10  30.0  2
 DF3  Var_10    SBA   CAV  CBB  OAA     5.42  30.0  3
 DF3  Var_11    CBC   NAW  CAR  CAU    80.47  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
 DF3  plan-1  CAF   0.020
 DF3  plan-1  CAI   0.020
 DF3  plan-1  CAJ   0.020
 DF3  plan-1  CAP   0.020
 DF3  plan-1  CBC   0.020
 DF3  plan-1  CBE   0.020
 DF3  plan-1  CBF   0.020
 DF3  plan-1  CBM   0.020
 DF3  plan-1  HAF   0.020
 DF3  plan-1  HAI   0.020
 DF3  plan-1  HAJ   0.020
 DF3  plan-1  HAP   0.020
 DF3  plan-2  CAG   0.020
 DF3  plan-2  CAH   0.020
 DF3  plan-2  CAM   0.020
 DF3  plan-2  CAN   0.020
 DF3  plan-2  CAQ   0.020
 DF3  plan-2  CAU   0.020
 DF3  plan-2  SBA   0.020
 DF3  plan-2  CBI   0.020
 DF3  plan-2  CBJ   0.020
 DF3  plan-2  CBK   0.020
 DF3  plan-2  NBL   0.020
 DF3  plan-2  HAG   0.020
 DF3  plan-2  HAH   0.020
 DF3  plan-2  HAM   0.020
 DF3  plan-2  HAN   0.020
 DF3  plan-2  HAQ   0.020
 DF3  plan-3  CAK   0.020
 DF3  plan-3  CAL   0.020
 DF3  plan-3  CAO   0.020
 DF3  plan-3  NAX   0.020
 DF3  plan-3  OAY   0.020
 DF3  plan-3  OAZ   0.020
 DF3  plan-3  CBD   0.020
 DF3  plan-3  CBG   0.020
 DF3  plan-3  CBH   0.020
 DF3  plan-3  HAK   0.020
 DF3  plan-3  HAL   0.020
 DF3  plan-3  HAO   0.020
 DF3  plan-4  OAA   0.020
 DF3  plan-4  CAV   0.020
 DF3  plan-4  NAX   0.020
 DF3  plan-4  CBB   0.020
 DF3  plan-4  CBD   0.020
 DF3  plan-4  HNAX  0.020
 DF3  plan-5  OAB   0.020
 DF3  plan-5  CAR   0.020
 DF3  plan-5  NAW   0.020
 DF3  plan-5  CBC   0.020
 DF3  plan-5  CBE   0.020
 DF3  plan-5  HNAW  0.020

