# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 00:48:56 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: (1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc([C@H](Cn2ccnc2)OC(=O)Nc3ccc(cc3)N4CCN(CC4)c5ccc(Cl)c(Cl)c5)c(Cl)c1
#
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
 LFD  LFD  '(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate'  ligand  64  39  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LFD
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
 LFD  OAA   O   O     0  -0.479   -3.1149  -0.6469  -1.0824
 LFD  CLB   CL  CL    0  -0.109  -10.4112   2.9666   0.5290
 LFD  CLD   CL  CL    0  -0.102   10.6059  -1.1706   0.9905
 LFD  CLE   CL  CL    0  -0.105   -7.7857  -0.7652  -2.2635
 LFD  CAF   C   CR15  0  -0.207   -2.9452  -3.9137   0.7966
 LFD  CAG   C   CR16  0  -0.181   -8.0364   1.9503   1.3090
 LFD  CAH   C   CR16  0  -0.283   -0.4248   0.5079  -0.6034
 LFD  CAI   C   CR16  0  -0.312   -0.1657   0.1940   1.7493
 LFD  CAJ   C   CR16  0  -0.205    9.3400   2.0823  -0.9302
 LFD  CAK   C   CR16  0  -0.324    0.9507   0.5371  -0.7411
 LFD  CAL   C   CR16  0  -0.352    1.2131   0.2576   1.6136
 LFD  CAM   C   CR16  0  -0.331    7.9718   1.9943  -0.7846
 LFD  CAN   C   CR16  0  -0.323   -6.9421   1.1163   1.1522
 LFD  CAO   C   CR15  0  -0.117   -3.8446  -3.0580   1.3619
 LFD  CAP   C   CR15  0   0.103   -4.5123  -3.6857  -0.6227
 LFD  CAQ   C   CR16  0  -0.145   -8.9594   1.0990  -0.7493
 LFD  CAR   C   CR16  0  -0.320    8.2336  -0.0470   0.4425
 LFD  CAS   C   CH2   0  -0.309    4.0287   0.1630   1.3302
 LFD  CAT   C   CH2   0  -0.308    3.7533   1.4812  -0.6445
 LFD  CAU   C   CH2   0  -0.316    5.4508  -0.1709   0.9150
 LFD  CAV   C   CH2   0  -0.309    5.1636   1.1401  -1.0754
 LFD  CAW   C   CH2   0  -0.322   -5.9744  -2.0278   0.5233
 LFD  NAX   N   N     0  -0.456   -3.3746  -4.3020  -0.4419
 LFD  NAY   N   NH1   0  -0.762   -2.3925   0.3060   0.8645
 LFD  OAZ   O   O2    0  -0.499   -4.5333  -0.1128   0.5957
 LFD  CBA   C   C     0   0.758   -3.3172  -0.1995   0.0208
 LFD  CBB   C   CR6   0  -0.062   -9.0371   1.9340   0.3516
 LFD  CBC   C   CR6   0   0.330   -1.0045   0.3207   0.6502
 LFD  CBD   C   CR6   0  -0.049   10.1785   1.1181  -0.3856
 LFD  CBE   C   CR6   0   0.023    9.6098   0.0596   0.3040
 LFD  CBF   C   CR6   0  -0.112   -7.8518   0.2760  -0.8792
 LFD  CBG   C   CR6   0   0.356    1.8098   0.4136   0.3590
 LFD  CBH   C   CR6   0   0.387    7.3813   0.9262  -0.0894
 LFD  CBI   C   CR6   0   0.183   -6.8198   0.2678   0.0556
 LFD  CBJ   C   CH1   0  -0.033   -5.6449  -0.6632  -0.0884
 LFD  NBK   N   NT    0  -0.517    3.1951   0.4181   0.1761
 LFD  NBL   N   NT    0  -0.521    6.0066   0.8735   0.0814
 LFD  NBM   N   NR5   0  -0.398   -4.8514  -2.9283   0.4437
 LFD  HAF   H   HCR5  0   0.250   -2.0197  -4.2727   1.2195
 LFD  HAG   H   HCR6  0   0.289   -8.1044   2.6021   2.1688
 LFD  HAH   H   HCR6  0   0.267   -1.0360   0.6287  -1.4850
 LFD  HAI   H   HCR6  0   0.266   -0.5881   0.0569   2.7378
 LFD  HAJ   H   HCR6  0   0.285    9.7665   2.9224  -1.4612
 LFD  HAK   H   HCR6  0   0.264    1.3547   0.6524  -1.7385
 LFD  HAL   H   HCR6  0   0.271    1.8111   0.1827   2.5108
 LFD  HAM   H   HCR6  0   0.278    7.3633   2.7857  -1.1992
 LFD  HAN   H   HCR6  0   0.279   -6.1682   1.1378   1.9068
 LFD  HAO   H   HCR5  0   0.291   -3.8656  -2.5551   2.3143
 LFD  HAP   H   HCR5  0   0.280   -5.1421  -3.7544  -1.4980
 LFD  HAQ   H   HCR6  0   0.306   -9.7425   1.0866  -1.4943
 LFD  HAR   H   HCR6  0   0.296    7.8427  -0.9112   0.9597
 LFD  HAS   H   HCH2  0   0.259    3.6452  -0.6967   1.8802
 LFD  HASA  H   HCH2  0   0.219    4.0432   1.0204   2.0202
 LFD  HAT   H   HCH2  0   0.223    3.7601   2.4351  -0.0969
 LFD  HATA  H   HCH2  0   0.262    3.1566   1.6242  -1.5425
 LFD  HAU   H   HCH2  0   0.262    6.0380  -0.2654   1.8284
 LFD  HAUA  H   HCH2  0   0.226    5.4642  -1.1460   0.4064
 LFD  HAV   H   HCH2  0   0.230    5.1434   0.2671  -1.7425
 LFD  HAVA  H   HCH2  0   0.264    5.5545   1.9790  -1.6459
 LFD  HAW   H   HCH2  0   0.292   -6.2623  -1.9139   1.5687
 LFD  HAWA  H   HCH2  0   0.288   -6.8221  -2.4673  -0.0022
 LFD  HNAY  H   HNH1  0   0.413   -2.7072   0.5668   1.7872
 LFD  HBJ   H   HCH1  0   0.278   -5.4010  -0.7908  -1.1447
 LFD  CLC   CL  CL    0  -0.113   11.8879   1.2569  -0.5690

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
 LFD  OAA  CBA   double    1.208  0.020  1.208
 LFD  CLB  CBB   single    1.728  0.020  1.728
 LFD  CLC  CBD   single    1.725  0.020  1.725
 LFD  CLD  CBE   single    1.725  0.020  1.725
 LFD  CLE  CBF   single    1.733  0.020  1.733
 LFD  CAF  CAO   aromatic  1.364  0.020  1.364
 LFD  CAF  NAX   aromatic  1.367  0.020  1.367
 LFD  CAG  CAN   aromatic  1.385  0.020  1.385
 LFD  CAG  CBB   aromatic  1.385  0.020  1.385
 LFD  CAH  CAK   aromatic  1.383  0.020  1.383
 LFD  CAH  CBC   aromatic  1.394  0.020  1.394
 LFD  CAI  CAL   aromatic  1.387  0.020  1.387
 LFD  CAI  CBC   aromatic  1.388  0.020  1.388
 LFD  CAJ  CAM   aromatic  1.379  0.020  1.379
 LFD  CAJ  CBD   aromatic  1.389  0.020  1.389
 LFD  CAK  CBG   aromatic  1.401  0.020  1.401
 LFD  CAL  CBG   aromatic  1.398  0.020  1.398
 LFD  CAM  CBH   aromatic  1.405  0.020  1.405
 LFD  CAN  CBI   aromatic  1.392  0.020  1.392
 LFD  CAO  NBM   aromatic  1.369  0.020  1.369
 LFD  CAP  NAX   aromatic  1.306  0.020  1.306
 LFD  CAP  NBM   aromatic  1.351  0.020  1.351
 LFD  CAQ  CBB   aromatic  1.384  0.020  1.384
 LFD  CAQ  CBF   aromatic  1.386  0.020  1.386
 LFD  CAR  CBE   aromatic  1.387  0.020  1.387
 LFD  CAR  CBH   aromatic  1.399  0.020  1.399
 LFD  CAS  CAU   single    1.519  0.020  1.519
 LFD  CAS  NBK   single    1.446  0.020  1.446
 LFD  CAT  CAV   single    1.514  0.020  1.514
 LFD  CAT  NBK   single    1.454  0.020  1.454
 LFD  CAU  NBL   single    1.447  0.020  1.447
 LFD  CAV  NBL   single    1.456  0.020  1.456
 LFD  CAW  CBJ   single    1.531  0.020  1.531
 LFD  CAW  NBM   single    1.442  0.020  1.442
 LFD  NAY  CBA   single    1.350  0.020  1.350
 LFD  NAY  CBC   single    1.405  0.020  1.405
 LFD  OAZ  CBA   single    1.348  0.020  1.348
 LFD  OAZ  CBJ   single    1.417  0.020  1.417
 LFD  CBD  CBE   aromatic  1.385  0.020  1.385
 LFD  CBF  CBI   aromatic  1.392  0.020  1.392
 LFD  CBG  NBK   single    1.397  0.020  1.397
 LFD  CBH  NBL   single    1.386  0.020  1.386
 LFD  CBI  CBJ   single    1.506  0.020  1.506
 LFD  CAF  HAF   single    0.930  0.020  1.080
 LFD  CAG  HAG   single    0.930  0.020  1.080
 LFD  CAH  HAH   single    0.930  0.020  1.080
 LFD  CAI  HAI   single    0.930  0.020  1.080
 LFD  CAJ  HAJ   single    0.930  0.020  1.080
 LFD  CAK  HAK   single    0.930  0.020  1.080
 LFD  CAL  HAL   single    0.930  0.020  1.080
 LFD  CAM  HAM   single    0.930  0.020  1.080
 LFD  CAN  HAN   single    0.930  0.020  1.080
 LFD  CAO  HAO   single    0.930  0.020  1.080
 LFD  CAP  HAP   single    0.930  0.020  1.080
 LFD  CAQ  HAQ   single    0.930  0.020  1.080
 LFD  CAR  HAR   single    0.930  0.020  1.080
 LFD  CAS  HAS   single    0.970  0.020  1.090
 LFD  CAS  HASA  single    0.970  0.020  1.090
 LFD  CAT  HAT   single    0.970  0.020  1.090
 LFD  CAT  HATA  single    0.970  0.020  1.090
 LFD  CAU  HAU   single    0.970  0.020  1.090
 LFD  CAU  HAUA  single    0.970  0.020  1.090
 LFD  CAV  HAV   single    0.970  0.020  1.090
 LFD  CAV  HAVA  single    0.970  0.020  1.090
 LFD  CAW  HAW   single    0.970  0.020  1.090
 LFD  CAW  HAWA  single    0.970  0.020  1.090
 LFD  NAY  HNAY  single    0.860  0.020  1.020
 LFD  CBJ  HBJ   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
 LFD  HAF   CAF  NAX  122.00  3.000
 LFD  HAF   CAF  CAO  127.72  3.000
 LFD  NAX   CAF  CAO  110.27  3.000
 LFD  HAG   CAG  CBB  120.76  3.000
 LFD  HAG   CAG  CAN  120.19  3.000
 LFD  CBB   CAG  CAN  119.05  3.000
 LFD  HAH   CAH  CBC  120.93  3.000
 LFD  HAH   CAH  CAK  118.66  3.000
 LFD  CBC   CAH  CAK  120.41  3.000
 LFD  HAI   CAI  CBC  119.88  3.000
 LFD  HAI   CAI  CAL  118.86  3.000
 LFD  CBC   CAI  CAL  121.26  3.000
 LFD  HAJ   CAJ  CBD  119.58  3.000
 LFD  HAJ   CAJ  CAM  119.52  3.000
 LFD  CBD   CAJ  CAM  120.89  3.000
 LFD  HAK   CAK  CBG  120.26  3.000
 LFD  HAK   CAK  CAH  117.74  3.000
 LFD  CBG   CAK  CAH  121.99  3.000
 LFD  HAL   CAL  CBG  121.10  3.000
 LFD  HAL   CAL  CAI  117.75  3.000
 LFD  CBG   CAL  CAI  121.15  3.000
 LFD  HAM   CAM  CBH  120.66  3.000
 LFD  HAM   CAM  CAJ  118.12  3.000
 LFD  CBH   CAM  CAJ  121.20  3.000
 LFD  HAN   CAN  CBI  119.94  3.000
 LFD  HAN   CAN  CAG  118.33  3.000
 LFD  CBI   CAN  CAG  121.72  3.000
 LFD  HAO   CAO  NBM  122.31  3.000
 LFD  HAO   CAO  CAF  132.23  3.000
 LFD  NBM   CAO  CAF  105.45  3.000
 LFD  HAP   CAP  NBM  121.91  3.000
 LFD  HAP   CAP  NAX  126.14  3.000
 LFD  NBM   CAP  NAX  111.94  3.000
 LFD  HAQ   CAQ  CBF  120.50  3.000
 LFD  HAQ   CAQ  CBB  120.96  3.000
 LFD  CBF   CAQ  CBB  118.53  3.000
 LFD  HAR   CAR  CBH  121.21  3.000
 LFD  HAR   CAR  CBE  117.92  3.000
 LFD  CBH   CAR  CBE  120.86  3.000
 LFD  HASA  CAS  HAS  107.62  3.000
 LFD  HASA  CAS  NBK  111.74  3.000
 LFD  HAS   CAS  NBK  109.80  3.000
 LFD  HASA  CAS  CAU  109.30  3.000
 LFD  HAS   CAS  CAU  107.09  3.000
 LFD  NBK   CAS  CAU  111.12  3.000
 LFD  HATA  CAT  HAT  107.48  3.000
 LFD  HATA  CAT  NBK  110.58  3.000
 LFD  HAT   CAT  NBK  110.82  3.000
 LFD  HATA  CAT  CAV  107.80  3.000
 LFD  HAT   CAT  CAV  109.35  3.000
 LFD  NBK   CAT  CAV  110.70  3.000
 LFD  HAUA  CAU  HAU  107.70  3.000
 LFD  HAUA  CAU  NBL  111.64  3.000
 LFD  HAU   CAU  NBL  109.77  3.000
 LFD  HAUA  CAU  CAS  109.45  3.000
 LFD  HAU   CAU  CAS  107.12  3.000
 LFD  NBL   CAU  CAS  111.00  3.000
 LFD  HAVA  CAV  HAV  107.52  3.000
 LFD  HAVA  CAV  NBL  110.48  3.000
 LFD  HAV   CAV  NBL  110.34  3.000
 LFD  HAVA  CAV  CAT  108.09  3.000
 LFD  HAV   CAV  CAT  109.55  3.000
 LFD  NBL   CAV  CAT  110.77  3.000
 LFD  HAWA  CAW  HAW  107.40  3.000
 LFD  HAWA  CAW  NBM  109.11  3.000
 LFD  HAW   CAW  NBM  108.90  3.000
 LFD  HAWA  CAW  CBJ  109.52  3.000
 LFD  HAW   CAW  CBJ  110.29  3.000
 LFD  NBM   CAW  CBJ  111.53  3.000
 LFD  CAP   NAX  CAF  105.36  3.000
 LFD  HNAY  NAY  CBC  116.42  3.000
 LFD  HNAY  NAY  CBA  117.04  3.000
 LFD  CBC   NAY  CBA  125.84  3.000
 LFD  CBJ   OAZ  CBA  118.49  3.000
 LFD  OAZ   CBA  NAY  109.11  3.000
 LFD  OAZ   CBA  OAA  124.38  3.000
 LFD  NAY   CBA  OAA  126.51  3.000
 LFD  CAQ   CBB  CAG  121.09  3.000
 LFD  CAQ   CBB  CLB  119.13  3.000
 LFD  CAG   CBB  CLB  119.77  3.000
 LFD  NAY   CBC  CAI  118.38  3.000
 LFD  NAY   CBC  CAH  123.34  3.000
 LFD  CAI   CBC  CAH  118.23  3.000
 LFD  CBE   CBD  CAJ  118.53  3.000
 LFD  CBE   CBD  CLC  121.42  3.000
 LFD  CAJ   CBD  CLC  120.05  3.000
 LFD  CBD   CBE  CAR  121.04  3.000
 LFD  CBD   CBE  CLD  120.38  3.000
 LFD  CAR   CBE  CLD  118.57  3.000
 LFD  CBI   CBF  CAQ  122.20  3.000
 LFD  CBI   CBF  CLE  120.29  3.000
 LFD  CAQ   CBF  CLE  117.52  3.000
 LFD  NBK   CBG  CAL  122.75  3.000
 LFD  NBK   CBG  CAK  120.32  3.000
 LFD  CAL   CBG  CAK  116.92  3.000
 LFD  NBL   CBH  CAR  122.07  3.000
 LFD  NBL   CBH  CAM  120.45  3.000
 LFD  CAR   CBH  CAM  117.46  3.000
 LFD  CBJ   CBI  CBF  121.17  3.000
 LFD  CBJ   CBI  CAN  121.38  3.000
 LFD  CBF   CBI  CAN  117.40  3.000
 LFD  HBJ   CBJ  CBI  109.82  3.000
 LFD  HBJ   CBJ  OAZ  109.72  3.000
 LFD  CBI   CBJ  OAZ  109.01  3.000
 LFD  HBJ   CBJ  CAW  109.30  3.000
 LFD  CBI   CBJ  CAW  110.17  3.000
 LFD  OAZ   CBJ  CAW  108.80  3.000
 LFD  CBG   NBK  CAT  117.17  3.000
 LFD  CBG   NBK  CAS  117.81  3.000
 LFD  CAT   NBK  CAS  110.97  3.000
 LFD  CBH   NBL  CAV  117.99  3.000
 LFD  CBH   NBL  CAU  118.64  3.000
 LFD  CAV   NBL  CAU  111.55  3.000
 LFD  CAW   NBM  CAP  126.10  3.000
 LFD  CAW   NBM  CAO  126.52  3.000
 LFD  CAP   NBM  CAO  106.96  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
 LFD  CONST_01  CAP  NBM  CAO  CAF     0.00   0.0  0
 LFD  CONST_02  NBM  CAP  NAX  CAF     0.00   0.0  0
 LFD  CONST_03  CBF  CBI  CAN  CAG     0.00   0.0  0
 LFD  CONST_04  CBF  CAQ  CBB  CAG     0.00   0.0  0
 LFD  CONST_05  CAL  CBG  CAK  CAH     0.00   0.0  0
 LFD  CONST_06  CAL  CAI  CBC  CAH     0.00   0.0  0
 LFD  CONST_07  CAK  CBG  CAL  CAI     0.00   0.0  0
 LFD  CONST_08  CAK  CAH  CBC  CAI     0.00   0.0  0
 LFD  CONST_09  CAR  CBH  CAM  CAJ     0.00   0.0  0
 LFD  CONST_10  CAR  CBE  CBD  CAJ     0.00   0.0  0
 LFD  CONST_11  CBE  CBD  CAJ  CAM     0.00   0.0  0
 LFD  CONST_12  CBE  CAR  CBH  CAM     0.00   0.0  0
 LFD  CONST_13  CAQ  CBB  CAG  CAN     0.00   0.0  0
 LFD  CONST_14  CAQ  CBF  CBI  CAN     0.00   0.0  0
 LFD  CONST_15  CAP  NAX  CAF  CAO     0.00   0.0  0
 LFD  CONST_16  NAX  CAP  NBM  CAO     0.00   0.0  0
 LFD  CONST_17  NBM  CAO  CAF  NAX     0.00   0.0  0
 LFD  CONST_18  CBI  CAN  CAG  CBB     0.00   0.0  0
 LFD  CONST_19  CBI  CBF  CAQ  CBB     0.00   0.0  0
 LFD  CONST_20  CBG  CAK  CAH  CBC     0.00   0.0  0
 LFD  CONST_21  CBG  CAL  CAI  CBC     0.00   0.0  0
 LFD  CONST_22  CBH  CAM  CAJ  CBD     0.00   0.0  0
 LFD  CONST_23  CBH  CAR  CBE  CBD     0.00   0.0  0
 LFD  CONST_24  NBK  CBG  CAK  CAH   180.00   0.0  0
 LFD  CONST_25  NBK  CBG  CAL  CAI   180.00   0.0  0
 LFD  CONST_26  NBL  CBH  CAM  CAJ   180.00   0.0  0
 LFD  CONST_27  NBL  CBH  CAR  CBE   180.00   0.0  0
 LFD  CONST_28  CAN  CAG  CBB  CLB   180.00   0.0  0
 LFD  CONST_29  CBF  CAQ  CBB  CLB   180.00   0.0  0
 LFD  CONST_30  CAM  CAJ  CBD  CLC   180.00   0.0  0
 LFD  CONST_31  CAR  CBE  CBD  CLC   180.00   0.0  0
 LFD  CONST_32  CBH  CAR  CBE  CLD   180.00   0.0  0
 LFD  CONST_33  CAJ  CBD  CBE  CLD   180.00   0.0  0
 LFD  CONST_34  CBB  CAQ  CBF  CLE   180.00   0.0  0
 LFD  CONST_35  CAN  CBI  CBF  CLE   180.00   0.0  0
 LFD  CONST_36  CAW  NBM  CAO  CAF   180.00   0.0  0
 LFD  CONST_37  CBJ  CBI  CAN  CAG   180.00   0.0  0
 LFD  CONST_38  NAY  CBC  CAH  CAK   180.00   0.0  0
 LFD  CONST_39  NAY  CBC  CAI  CAL   180.00   0.0  0
 LFD  CONST_40  CBJ  CBI  CBF  CAQ   180.00   0.0  0
 LFD  CONST_41  NAX  CAP  NBM  CAW   180.00   0.0  0
 LFD  CONST_42  HAP  CAP  NAX  CAF   180.00   0.0  0
 LFD  CONST_43  HAQ  CAQ  CBB  CAG   180.00   0.0  0
 LFD  CONST_44  HAI  CAI  CBC  CAH   180.00   0.0  0
 LFD  CONST_45  HAH  CAH  CBC  CAI   180.00   0.0  0
 LFD  CONST_46  HAL  CAL  CBG  CAK   180.00   0.0  0
 LFD  CONST_47  HAK  CAK  CBG  CAL   180.00   0.0  0
 LFD  CONST_48  HAR  CAR  CBH  CAM   180.00   0.0  0
 LFD  CONST_49  HAF  CAF  NAX  CAP   180.00   0.0  0
 LFD  CONST_50  HAO  CAO  NBM  CAP   180.00   0.0  0
 LFD  CONST_51  HAG  CAG  CBB  CAQ   180.00   0.0  0
 LFD  CONST_52  HAM  CAM  CBH  CAR   180.00   0.0  0
 LFD  CONST_53  HAN  CAN  CAG  CBB   180.00   0.0  0
 LFD  CONST_54  HAJ  CAJ  CBD  CBE   180.00   0.0  0
 LFD  CONST_58  CBC  NAY  CBA  OAA     0.00   0.0  0
 LFD  CONST_59  CBC  NAY  CBA  OAZ   180.00   0.0  0
 LFD  Var_01    CAS  NBK  CBG  CAK  -174.37  30.0  2
 LFD  Var_02    CAU  NBL  CBH  CAM  -173.96  30.0  2
 LFD  Var_03    CAV  CAT  NBK  CAS    56.97  30.0  1
 LFD  Var_04    CAU  CAS  NBK  CAT   -56.41  30.0  1
 LFD  Var_05    NBL  CAU  CAS  NBK    55.39  30.0  1
 LFD  Var_06    NBL  CAV  CAT  NBK   -56.30  30.0  1
 LFD  Var_07    CBJ  CAW  NBM  CAO    88.15  30.0  2

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
 LFD  chir_01  CBJ  CAW  OAZ  CBI  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
 LFD  plan-1  CAF   0.020
 LFD  plan-1  CAO   0.020
 LFD  plan-1  CAP   0.020
 LFD  plan-1  CAW   0.020
 LFD  plan-1  NAX   0.020
 LFD  plan-1  NBM   0.020
 LFD  plan-1  HAF   0.020
 LFD  plan-1  HAO   0.020
 LFD  plan-1  HAP   0.020
 LFD  plan-2  CLB   0.020
 LFD  plan-2  CLE   0.020
 LFD  plan-2  CAG   0.020
 LFD  plan-2  CAN   0.020
 LFD  plan-2  CAQ   0.020
 LFD  plan-2  CBB   0.020
 LFD  plan-2  CBF   0.020
 LFD  plan-2  CBI   0.020
 LFD  plan-2  CBJ   0.020
 LFD  plan-2  HAG   0.020
 LFD  plan-2  HAN   0.020
 LFD  plan-2  HAQ   0.020
 LFD  plan-3  CAH   0.020
 LFD  plan-3  CAI   0.020
 LFD  plan-3  CAK   0.020
 LFD  plan-3  CAL   0.020
 LFD  plan-3  NAY   0.020
 LFD  plan-3  CBC   0.020
 LFD  plan-3  CBG   0.020
 LFD  plan-3  NBK   0.020
 LFD  plan-3  HAH   0.020
 LFD  plan-3  HAI   0.020
 LFD  plan-3  HAK   0.020
 LFD  plan-3  HAL   0.020
 LFD  plan-4  CLD   0.020
 LFD  plan-4  CAJ   0.020
 LFD  plan-4  CAM   0.020
 LFD  plan-4  CAR   0.020
 LFD  plan-4  CBD   0.020
 LFD  plan-4  CBE   0.020
 LFD  plan-4  CBH   0.020
 LFD  plan-4  NBL   0.020
 LFD  plan-4  HAJ   0.020
 LFD  plan-4  HAM   0.020
 LFD  plan-4  HAR   0.020
 LFD  plan-4  CLC   0.020
 LFD  plan-5  NAY   0.020
 LFD  plan-5  CBA   0.020
 LFD  plan-5  CBC   0.020
 LFD  plan-5  HNAY  0.020
 LFD  plan-6  OAA   0.020
 LFD  plan-6  NAY   0.020
 LFD  plan-6  OAZ   0.020
 LFD  plan-6  CBA   0.020

