# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 08:46:13 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2
#
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
 6LX  6LX  N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide  ligand  70  37  .  2021-08-05  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6LX
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
 6LX  CAW   C   CR16  0  -0.237   3.7579   1.0713  -0.8407
 6LX  CAX   C   CR16  0  -0.303   4.7899   0.7178  -1.6977
 6LX  CAY   C   CR6   0   0.097   5.4653  -0.4912  -1.5538
 6LX  CAZ   C   CH3   0  -0.725   6.5934  -0.8662  -2.4691
 6LX  CAO   C   CR16  0  -0.282   5.0707  -1.3445  -0.5240
 6LX  CAN   C   CR16  0  -0.246   4.0276  -1.0077   0.3235
 6LX  CAM   C   CR6   0  -0.102   3.3573   0.2021   0.1657
 6LX  CAL   C   C     0   0.544   2.2970   0.6496   1.1204
 6LX  OAV   O   O     0  -0.478   2.5093   1.6308   1.8179
 6LX  NAK   N   NT    0  -0.466   1.1414  -0.0641   1.1741
 6LX  CAU   C   CH2   0  -0.316   0.8145  -1.1049   0.2078
 6LX  CBC   C   CH2   0  -0.451   0.8513  -2.5345   0.7306
 6LX  CBD   C   CH2   0  -0.268   0.5519  -3.5175  -0.3919
 6LX  NBE   N   NH2   0  -0.798   0.5981  -4.8872   0.0954
 6LX  CAJ   C   CH1   0  -0.167   0.1328   0.3471   2.1522
 6LX  CAB   C   CH1   0  -0.251   0.0094  -0.5688   3.3871
 6LX  CAA   C   CH3   0  -0.665   1.3829  -0.8802   3.9709
 6LX  CAC   C   CH3   0  -0.659  -0.8568   0.1186   4.4413
 6LX  CAI   C   CR6   0   0.363  -1.1768   0.5987   1.4398
 6LX  OAH   O   O     0  -0.463  -2.0239  -0.4376   1.5501
 6LX  CAG   C   CR66  0   0.359  -3.2235  -0.4309   0.9429
 6LX  CAF   C   CR16  0  -0.280  -4.0180  -1.5600   1.1186
 6LX  CAE   C   CR6   0  -0.045  -5.2488  -1.5795   0.5006
 6LX  CLA   CL  CL    0  -0.097  -6.2612  -2.9627   0.6945
 6LX  CAP   C   CR16  0  -0.202  -5.7015  -0.5117  -0.2791
 6LX  CAQ   C   CR16  0  -0.302  -4.8936   0.5909  -0.4328
 6LX  CAR   C   CR66  0  -0.109  -3.6365   0.6515   0.1780
 6LX  CAS   C   CR6   0   0.454  -2.7503   1.8078   0.0302
 6LX  OBA   O   O     0  -0.418  -3.0624   2.7854  -0.6335
 6LX  CAT   C   CR6   0  -0.180  -1.4687   1.7077   0.7238
 6LX  CBB   C   CH2   0  -0.571  -0.5225   2.8588   0.5735
 6LX  CBG   C   CR6   0   0.129   0.2617   2.8844  -0.7202
 6LX  CBF   C   CR16  0  -0.283   0.1868   1.8820  -1.6800
 6LX  CBI   C   CR16  0  -0.236   0.9248   1.9642  -2.8559
 6LX  CBJ   C   CR16  0  -0.271   1.7472   3.0546  -3.0931
 6LX  CBK   C   CR16  0  -0.252   1.8332   4.0620  -2.1384
 6LX  CBH   C   CR16  0  -0.290   1.1001   3.9725  -0.9652
 6LX  HAN   H   HCR6  0   0.256   3.7490  -1.6917   1.1154
 6LX  HAO   H   HCR6  0   0.252   5.5833  -2.2884  -0.3810
 6LX  HAZ1  H   HCH3  0   0.250   7.5361  -0.9349  -1.9237
 6LX  HAZ2  H   HCH3  0   0.248   6.4208  -1.8383  -2.9324
 6LX  HAZ3  H   HCH3  0   0.245   6.7217  -0.1328  -3.2639
 6LX  HAX   H   HCR6  0   0.248   5.0789   1.4005  -2.4881
 6LX  HAW   H   HCR6  0   0.270   3.2537   2.0198  -0.9730
 6LX  HAU1  H   HCH2  0   0.256  -0.1729  -0.8978  -0.2112
 6LX  HAU2  H   HCH2  0   0.275   1.4984  -1.0163  -0.6345
 6LX  HAJ   H   HCH1  0   0.296   0.4679   1.3104   2.5371
 6LX  HBC1  H   HCH2  0   0.230   1.8314  -2.7627   1.1543
 6LX  HBC2  H   HCH2  0   0.234   0.1205  -2.6718   1.5312
 6LX  HBD1  H   HCH2  0   0.194  -0.4088  -3.2466  -0.8546
 6LX  HBD2  H   HCH2  0   0.219   1.3097  -3.4064  -1.1726
 6LX  HBE1  H   HNH2  0   0.339  -0.1573  -5.0336   0.7542
 6LX  HBE2  H   HNH2  0   0.348   0.4122  -5.5203  -0.6719
 6LX  HAB   H   HCH1  0   0.242  -0.4653  -1.5128   3.1125
 6LX  HAA1  H   HCH3  0   0.224   1.9028   0.0308   4.2726
 6LX  HAA2  H   HCH3  0   0.240   1.2734  -1.5066   4.8570
 6LX  HAA3  H   HCH3  0   0.232   2.0225  -1.4181   3.2714
 6LX  HAC1  H   HCH3  0   0.237  -1.8659   0.3358   4.0906
 6LX  HAC2  H   HCH3  0   0.241  -0.9507  -0.5137   5.3244
 6LX  HAC3  H   HCH3  0   0.225  -0.4031   1.0615   4.7546
 6LX  HAF   H   HCR6  0   0.306  -3.6703  -2.3880   1.7216
 6LX  HAP   H   HCR6  0   0.291  -6.6713  -0.5548  -0.7541
 6LX  HAQ   H   HCR6  0   0.281  -5.2305   1.4246  -1.0337
 6LX  HBB1  H   HCH2  0   0.277  -1.0977   3.7856   0.6409
 6LX  HBB2  H   HCH2  0   0.274   0.1833   2.8971   1.4035
 6LX  HBH   H   HCR6  0   0.249   1.1753   4.7620  -0.2260
 6LX  HBF   H   HCR6  0   0.233  -0.4581   1.0258  -1.5277
 6LX  HBK   H   HCR6  0   0.253   2.4752   4.9173  -2.3073
 6LX  HBJ   H   HCR6  0   0.251   2.3211   3.1182  -4.0087
 6LX  HBI   H   HCR6  0   0.252   0.8527   1.1688  -3.5866

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
 6LX  CAN  CAO   aromatic  1.386  0.020  1.386
 6LX  CAN  CAM   aromatic  1.392  0.020  1.392
 6LX  CAO  CAY   aromatic  1.394  0.020  1.394
 6LX  CAY  CAZ   single    1.500  0.020  1.500
 6LX  CAY  CAX   aromatic  1.392  0.020  1.392
 6LX  CAX  CAW   aromatic  1.387  0.020  1.387
 6LX  CAW  CAM   aromatic  1.389  0.020  1.389
 6LX  CAM  CAL   single    1.495  0.020  1.495
 6LX  CAL  OAV   double    1.222  0.020  1.222
 6LX  CAL  NAK   single    1.359  0.020  1.359
 6LX  NAK  CAU   single    1.457  0.020  1.457
 6LX  NAK  CAJ   single    1.464  0.020  1.464
 6LX  CAU  CBC   single    1.523  0.020  1.523
 6LX  CBC  CBD   single    1.522  0.020  1.522
 6LX  CBD  NBE   single    1.455  0.020  1.455
 6LX  CAJ  CAB   single    1.542  0.020  1.542
 6LX  CAJ  CAI   single    1.512  0.020  1.512
 6LX  CAB  CAA   single    1.525  0.020  1.525
 6LX  CAB  CAC   single    1.528  0.020  1.528
 6LX  CAI  OAH   single    1.343  0.020  1.343
 6LX  CAI  CAT   double    1.352  0.020  1.352
 6LX  OAH  CAG   single    1.345  0.020  1.345
 6LX  CAG  CAF   aromatic  1.392  0.020  1.392
 6LX  CAG  CAR   aromatic  1.388  0.020  1.388
 6LX  CAF  CAE   aromatic  1.377  0.020  1.377
 6LX  CAE  CLA   single    1.725  0.020  1.725
 6LX  CAE  CAP   aromatic  1.398  0.020  1.398
 6LX  CAP  CAQ   aromatic  1.375  0.020  1.375
 6LX  CAQ  CAR   aromatic  1.399  0.020  1.399
 6LX  CAR  CAS   single    1.464  0.020  1.464
 6LX  CAS  OBA   double    1.222  0.020  1.222
 6LX  CAS  CAT   single    1.461  0.020  1.461
 6LX  CAT  CBB   single    1.498  0.020  1.498
 6LX  CBB  CBG   single    1.513  0.020  1.513
 6LX  CBG  CBH   aromatic  1.395  0.020  1.395
 6LX  CBG  CBF   aromatic  1.390  0.020  1.390
 6LX  CBH  CBK   aromatic  1.386  0.020  1.386
 6LX  CBK  CBJ   aromatic  1.391  0.020  1.391
 6LX  CBJ  CBI   aromatic  1.386  0.020  1.386
 6LX  CBI  CBF   aromatic  1.391  0.020  1.391
 6LX  CAN  HAN   single    0.930  0.020  1.080
 6LX  CAO  HAO   single    0.930  0.020  1.080
 6LX  CAZ  HAZ1  single    0.970  0.020  1.090
 6LX  CAZ  HAZ2  single    0.970  0.020  1.090
 6LX  CAZ  HAZ3  single    0.970  0.020  1.090
 6LX  CAX  HAX   single    0.930  0.020  1.080
 6LX  CAW  HAW   single    0.930  0.020  1.080
 6LX  CAU  HAU1  single    0.970  0.020  1.090
 6LX  CAU  HAU2  single    0.970  0.020  1.090
 6LX  CAJ  HAJ   single    0.970  0.020  1.090
 6LX  CBC  HBC1  single    0.970  0.020  1.090
 6LX  CBC  HBC2  single    0.970  0.020  1.090
 6LX  CBD  HBD1  single    0.970  0.020  1.090
 6LX  CBD  HBD2  single    0.970  0.020  1.090
 6LX  NBE  HBE1  single    0.890  0.020  1.040
 6LX  NBE  HBE2  single    0.890  0.020  1.040
 6LX  CAB  HAB   single    0.970  0.020  1.090
 6LX  CAA  HAA1  single    0.970  0.020  1.090
 6LX  CAA  HAA2  single    0.970  0.020  1.090
 6LX  CAA  HAA3  single    0.970  0.020  1.090
 6LX  CAC  HAC1  single    0.970  0.020  1.090
 6LX  CAC  HAC2  single    0.970  0.020  1.090
 6LX  CAC  HAC3  single    0.970  0.020  1.090
 6LX  CAF  HAF   single    0.930  0.020  1.080
 6LX  CAP  HAP   single    0.930  0.020  1.080
 6LX  CAQ  HAQ   single    0.930  0.020  1.080
 6LX  CBB  HBB1  single    0.970  0.020  1.090
 6LX  CBB  HBB2  single    0.970  0.020  1.090
 6LX  CBH  HBH   single    0.930  0.020  1.080
 6LX  CBF  HBF   single    0.930  0.020  1.080
 6LX  CBK  HBK   single    0.930  0.020  1.080
 6LX  CBJ  HBJ   single    0.930  0.020  1.080
 6LX  CBI  HBI   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
 6LX  HAW   CAW  CAM   120.18  3.000
 6LX  HAW   CAW  CAX   119.63  3.000
 6LX  CAM   CAW  CAX   120.18  3.000
 6LX  HAX   CAX  CAY   119.54  3.000
 6LX  HAX   CAX  CAW   119.24  3.000
 6LX  CAY   CAX  CAW   121.22  3.000
 6LX  CAO   CAY  CAZ   120.69  3.000
 6LX  CAZ   CAY  CAX   121.25  3.000
 6LX  CAO   CAY  CAX   118.06  3.000
 6LX  HAZ3  CAZ  HAZ2  107.99  3.000
 6LX  HAZ3  CAZ  HAZ1  107.79  3.000
 6LX  HAZ2  CAZ  HAZ1  107.03  3.000
 6LX  HAZ3  CAZ  CAY   111.44  3.000
 6LX  HAZ2  CAZ  CAY   111.28  3.000
 6LX  HAZ1  CAZ  CAY   111.12  3.000
 6LX  HAO   CAO  CAN   119.15  3.000
 6LX  HAO   CAO  CAY   119.78  3.000
 6LX  CAN   CAO  CAY   121.07  3.000
 6LX  HAN   CAN  CAM   120.53  3.000
 6LX  HAN   CAN  CAO   119.18  3.000
 6LX  CAM   CAN  CAO   120.29  3.000
 6LX  CAL   CAM  CAN   121.95  3.000
 6LX  CAL   CAM  CAW   118.68  3.000
 6LX  CAN   CAM  CAW   119.15  3.000
 6LX  NAK   CAL  OAV   123.13  3.000
 6LX  NAK   CAL  CAM   118.10  3.000
 6LX  OAV   CAL  CAM   118.78  3.000
 6LX  CAJ   NAK  CAU   119.28  3.000
 6LX  CAJ   NAK  CAL   117.69  3.000
 6LX  CAU   NAK  CAL   122.64  3.000
 6LX  HAU2  CAU  HAU1  104.81  3.000
 6LX  HAU2  CAU  CBC   109.08  3.000
 6LX  HAU1  CAU  CBC   109.36  3.000
 6LX  HAU2  CAU  NAK   108.30  3.000
 6LX  HAU1  CAU  NAK   108.76  3.000
 6LX  CBC   CAU  NAK   115.94  3.000
 6LX  HBC2  CBC  HBC1  106.84  3.000
 6LX  HBC2  CBC  CBD   109.14  3.000
 6LX  HBC1  CBC  CBD   109.14  3.000
 6LX  HBC2  CBC  CAU   110.69  3.000
 6LX  HBC1  CBC  CAU   110.55  3.000
 6LX  CBD   CBC  CAU   110.39  3.000
 6LX  HBD2  CBD  HBD1  106.26  3.000
 6LX  HBD2  CBD  NBE   108.23  3.000
 6LX  HBD1  CBD  NBE   113.60  3.000
 6LX  HBD2  CBD  CBC   108.94  3.000
 6LX  HBD1  CBD  CBC   108.84  3.000
 6LX  NBE   CBD  CBC   110.79  3.000
 6LX  HBE2  NBE  HBE1  105.41  3.000
 6LX  HBE2  NBE  CBD   109.23  3.000
 6LX  HBE1  NBE  CBD   109.29  3.000
 6LX  HAJ   CAJ  CAI   106.59  3.000
 6LX  HAJ   CAJ  CAB   105.47  3.000
 6LX  CAI   CAJ  CAB   114.00  3.000
 6LX  HAJ   CAJ  NAK   105.80  3.000
 6LX  CAI   CAJ  NAK   109.19  3.000
 6LX  CAB   CAJ  NAK   115.04  3.000
 6LX  HAB   CAB  CAC   108.43  3.000
 6LX  HAB   CAB  CAA   108.15  3.000
 6LX  CAC   CAB  CAA   109.78  3.000
 6LX  HAB   CAB  CAJ   110.30  3.000
 6LX  CAC   CAB  CAJ   109.31  3.000
 6LX  CAA   CAB  CAJ   110.84  3.000
 6LX  HAA3  CAA  HAA2  107.27  3.000
 6LX  HAA3  CAA  HAA1  108.05  3.000
 6LX  HAA2  CAA  HAA1  107.62  3.000
 6LX  HAA3  CAA  CAB   112.57  3.000
 6LX  HAA2  CAA  CAB   109.75  3.000
 6LX  HAA1  CAA  CAB   111.38  3.000
 6LX  HAC3  CAC  HAC2  107.71  3.000
 6LX  HAC3  CAC  HAC1  107.74  3.000
 6LX  HAC2  CAC  HAC1  107.24  3.000
 6LX  HAC3  CAC  CAB   110.54  3.000
 6LX  HAC2  CAC  CAB   110.29  3.000
 6LX  HAC1  CAC  CAB   113.11  3.000
 6LX  CAT   CAI  OAH   122.70  3.000
 6LX  CAT   CAI  CAJ   124.97  3.000
 6LX  OAH   CAI  CAJ   112.29  3.000
 6LX  CAG   OAH  CAI   121.45  3.000
 6LX  CAR   CAG  CAF   122.16  3.000
 6LX  CAR   CAG  OAH   121.21  3.000
 6LX  CAF   CAG  OAH   116.63  3.000
 6LX  HAF   CAF  CAE   121.77  3.000
 6LX  HAF   CAF  CAG   120.52  3.000
 6LX  CAE   CAF  CAG   117.71  3.000
 6LX  CAP   CAE  CLA   119.03  3.000
 6LX  CAP   CAE  CAF   121.94  3.000
 6LX  CLA   CAE  CAF   119.04  3.000
 6LX  HAP   CAP  CAQ   120.65  3.000
 6LX  HAP   CAP  CAE   120.36  3.000
 6LX  CAQ   CAP  CAE   118.99  3.000
 6LX  HAQ   CAQ  CAR   119.28  3.000
 6LX  HAQ   CAQ  CAP   119.81  3.000
 6LX  CAR   CAQ  CAP   120.91  3.000
 6LX  CAS   CAR  CAQ   122.28  3.000
 6LX  CAS   CAR  CAG   119.42  3.000
 6LX  CAQ   CAR  CAG   118.30  3.000
 6LX  CAT   CAS  OBA   122.46  3.000
 6LX  CAT   CAS  CAR   115.40  3.000
 6LX  OBA   CAS  CAR   122.13  3.000
 6LX  CBB   CAT  CAS   117.00  3.000
 6LX  CBB   CAT  CAI   123.18  3.000
 6LX  CAS   CAT  CAI   119.81  3.000
 6LX  HBB2  CBB  HBB1  105.30  3.000
 6LX  HBB2  CBB  CBG   108.35  3.000
 6LX  HBB1  CBB  CBG   108.13  3.000
 6LX  HBB2  CBB  CAT   111.08  3.000
 6LX  HBB1  CBB  CAT   108.25  3.000
 6LX  CBG   CBB  CAT   115.23  3.000
 6LX  CBH   CBG  CBF   118.26  3.000
 6LX  CBF   CBG  CBB   123.39  3.000
 6LX  CBH   CBG  CBB   118.34  3.000
 6LX  HBF   CBF  CBI   118.80  3.000
 6LX  HBF   CBF  CBG   120.35  3.000
 6LX  CBI   CBF  CBG   120.85  3.000
 6LX  HBI   CBI  CBJ   120.13  3.000
 6LX  HBI   CBI  CBF   119.47  3.000
 6LX  CBJ   CBI  CBF   120.40  3.000
 6LX  HBJ   CBJ  CBK   120.36  3.000
 6LX  HBJ   CBJ  CBI   120.37  3.000
 6LX  CBK   CBJ  CBI   119.28  3.000
 6LX  HBK   CBK  CBH   119.78  3.000
 6LX  HBK   CBK  CBJ   120.12  3.000
 6LX  CBH   CBK  CBJ   120.10  3.000
 6LX  HBH   CBH  CBK   119.56  3.000
 6LX  HBH   CBH  CBG   119.33  3.000
 6LX  CBK   CBH  CBG   121.11  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
 6LX  CONST_01  CAO   CAY  CAX  CAW     0.00   0.0  0
 6LX  CONST_02  CAO   CAN  CAM  CAW     0.00   0.0  0
 6LX  CONST_03  CAN   CAO  CAY  CAX     0.00   0.0  0
 6LX  CONST_04  CAN   CAM  CAW  CAX     0.00   0.0  0
 6LX  CONST_05  CAM   CAN  CAO  CAY     0.00   0.0  0
 6LX  CONST_06  CAM   CAW  CAX  CAY     0.00   0.0  0
 6LX  CONST_07  CAP   CAE  CAF  CAG     0.00   0.0  0
 6LX  CONST_08  CAP   CAQ  CAR  CAG     0.00   0.0  0
 6LX  CONST_09  CAQ   CAR  CAG  CAF     0.00   0.0  0
 6LX  CONST_10  CAQ   CAP  CAE  CAF     0.00   0.0  0
 6LX  CONST_11  CAR   CAG  CAF  CAE     0.00   0.0  0
 6LX  CONST_12  CAR   CAQ  CAP  CAE     0.00   0.0  0
 6LX  CONST_13  CBJ   CBK  CBH  CBG     0.00   0.0  0
 6LX  CONST_14  CBJ   CBI  CBF  CBG     0.00   0.0  0
 6LX  CONST_15  CBK   CBH  CBG  CBF     0.00   0.0  0
 6LX  CONST_16  CBK   CBJ  CBI  CBF     0.00   0.0  0
 6LX  CONST_17  CBH   CBK  CBJ  CBI     0.00   0.0  0
 6LX  CONST_18  CBH   CBG  CBF  CBI     0.00   0.0  0
 6LX  CONST_19  CAZ   CAY  CAX  CAW   180.00   0.0  0
 6LX  CONST_20  CAL   CAM  CAW  CAX   180.00   0.0  0
 6LX  CONST_21  CAN   CAO  CAY  CAZ   180.00   0.0  0
 6LX  CONST_22  CAL   CAM  CAN  CAO   180.00   0.0  0
 6LX  CONST_23  CLA   CAE  CAF  CAG   180.00   0.0  0
 6LX  CONST_24  CAQ   CAP  CAE  CLA   180.00   0.0  0
 6LX  CONST_25  CBK   CBH  CBG  CBB   180.00   0.0  0
 6LX  CONST_26  CBI   CBF  CBG  CBB   180.00   0.0  0
 6LX  CONST_27  HAN   CAN  CAM  CAW   180.00   0.0  0
 6LX  CONST_28  HAO   CAO  CAY  CAX   180.00   0.0  0
 6LX  CONST_29  HAW   CAW  CAX  CAY   180.00   0.0  0
 6LX  CONST_30  HAX   CAX  CAY  CAO   180.00   0.0  0
 6LX  CONST_31  HAF   CAF  CAG  OAH     0.00   0.0  0
 6LX  CONST_32  HAQ   CAQ  CAR  CAG   180.00   0.0  0
 6LX  CONST_33  HAP   CAP  CAE  CAF   180.00   0.0  0
 6LX  CONST_34  HBK   CBK  CBH  CBG   180.00   0.0  0
 6LX  CONST_35  HBI   CBI  CBF  CBG   180.00   0.0  0
 6LX  CONST_36  HBH   CBH  CBG  CBF   180.00   0.0  0
 6LX  CONST_37  HBJ   CBJ  CBI  CBF   180.00   0.0  0
 6LX  CONST_38  HBF   CBF  CBI  CBJ   180.00   0.0  0
 6LX  CONST_39  CAU   NAK  CAL  CAM     0.00   0.0  0
 6LX  CONST_40  CAJ   NAK  CAL  CAM   180.00   0.0  0
 6LX  CONST_41  CAU   NAK  CAL  OAV   180.00   0.0  0
 6LX  CONST_42  CAJ   NAK  CAL  OAV     0.00   0.0  0
 6LX  Var_01    CAF   CAG  OAH  CAI   179.66  30.0  1
 6LX  Var_02    CAR   CAS  CAT  CAI    -0.07  30.0  1
 6LX  Var_03    CAS   CAT  CAI  OAH    -0.10  30.0  1
 6LX  Var_04    CAT   CAI  OAH  CAG     0.21  30.0  1
 6LX  Var_05    CAT   CAS  CAR  CAG     0.14  30.0  1
 6LX  Var_06    CBG   CBB  CAT  CAI    99.23  30.0  3
 6LX  Var_07    CBH   CBG  CBB  CAT   176.04  30.0  2
 6LX  Var_08    OAV   CAL  CAM  CAW   -61.24  30.0  2
 6LX  Var_09    HAZ1  CAZ  CAY  CAX   115.12  30.0  2
 6LX  Var_10    CBC   CAU  NAK  CAL   109.28  30.0  3
 6LX  Var_11    CBD   CBC  CAU  NAK  -177.50  30.0  3
 6LX  Var_12    NBE   CBD  CBC  CAU   179.43  30.0  3
 6LX  Var_13    HBE1  NBE  CBD  CBC    66.14  30.0  3
 6LX  Var_14    HAA1  CAA  CAB  CAJ    59.46  30.0  3
 6LX  Var_15    HAC1  CAC  CAB  CAJ    60.19  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6LX  chir_01  CAJ  NAK  CAB  CAI  positiv

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
 6LX  plan-1  CAW  0.020
 6LX  plan-1  CAX  0.020
 6LX  plan-1  CAY  0.020
 6LX  plan-1  CAZ  0.020
 6LX  plan-1  CAO  0.020
 6LX  plan-1  CAN  0.020
 6LX  plan-1  CAM  0.020
 6LX  plan-1  CAL  0.020
 6LX  plan-1  HAN  0.020
 6LX  plan-1  HAO  0.020
 6LX  plan-1  HAX  0.020
 6LX  plan-1  HAW  0.020
 6LX  plan-2  CBB  0.020
 6LX  plan-2  CBG  0.020
 6LX  plan-2  CBF  0.020
 6LX  plan-2  CBI  0.020
 6LX  plan-2  CBJ  0.020
 6LX  plan-2  CBK  0.020
 6LX  plan-2  CBH  0.020
 6LX  plan-2  HBH  0.020
 6LX  plan-2  HBF  0.020
 6LX  plan-2  HBK  0.020
 6LX  plan-2  HBJ  0.020
 6LX  plan-2  HBI  0.020
 6LX  plan-3  OAH  0.020
 6LX  plan-3  CAG  0.020
 6LX  plan-3  CAF  0.020
 6LX  plan-3  CAE  0.020
 6LX  plan-3  CLA  0.020
 6LX  plan-3  CAP  0.020
 6LX  plan-3  CAQ  0.020
 6LX  plan-3  CAR  0.020
 6LX  plan-3  CAS  0.020
 6LX  plan-3  HAF  0.020
 6LX  plan-3  HAP  0.020
 6LX  plan-3  HAQ  0.020
 6LX  plan-4  CAM  0.020
 6LX  plan-4  CAL  0.020
 6LX  plan-4  OAV  0.020
 6LX  plan-4  NAK  0.020
 6LX  plan-4  CAU  0.020
 6LX  plan-4  CAJ  0.020
 6LX  plan-5  CAR  0.020
 6LX  plan-5  CAS  0.020
 6LX  plan-5  OBA  0.020
 6LX  plan-5  CAT  0.020

