# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 18:12:05 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(OCC(F)(F)F)ccc1c2oc(nn2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(Cl)cc5Cl
#
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
 LFV  LFV  N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide  ligand  61  42  .  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_LFV
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
 LFV  CBF  C   CR6   0   0.423   7.7235  -0.1627   0.1437
 LFV  CAT  C   CR16  0  -0.535   6.5979   0.3501  -0.4882
 LFV  CBC  C   C     0   0.548  -3.7283   0.3263   1.2716
 LFV  CAI  C   CR16  0  -0.180  -6.6097  -2.8106  -0.9703
 LFV  CAP  C   CR16  0  -0.334  -5.8153  -1.6856  -0.8219
 LFV  CBJ  C   CR6   0  -0.294   5.1895  -0.5406   1.2862
 LFV  CBM  C   CR5   0   0.540   3.9067  -0.7706   1.9152
 LFV  CAU  C   CH2   0  -0.386   9.1702   0.6696  -1.5341
 LFV  CAQ  C   CR15  0  -0.106  -5.1497   3.9216  -0.8440
 LFV  CAH  C   CR15  0  -0.213  -4.1101   4.8020  -0.9311
 LFV  CAR  C   CR15  0   0.090  -3.5145   3.0777  -2.0228
 LFV  NAY  N   N     0  -0.313   3.6810  -1.4073   3.0169
 LFV  OAA  O   O     0  -0.461  -4.5088   0.3872   2.2062
 LFV  CBG  C   CR6   0  -0.118  -7.7334  -0.3652  -0.3557
 LFV  CAK  C   CR16  0  -0.249  -1.8852  -0.6637   2.6021
 LFV  CAM  C   CR16  0  -0.255  -0.5507  -0.9268   2.8393
 LFV  CAL  C   CR16  0  -0.269  -1.2956   0.5754   0.6288
 LFV  CAN  C   CR16  0  -0.271   0.0453   0.3252   0.8667
 LFV  CBH  C   CR6   0  -0.037  -2.2719   0.0732   1.4843
 LFV  CBK  C   CR6   0   0.240  -6.3514  -0.4412  -0.5108
 LFV  OBA  O   O2    0  -0.466   8.9693  -0.0339  -0.3329
 LFV  NAW  N   N     0  -0.452  -3.0949   4.2644  -1.6710
 LFV  NAX  N   N     0  -0.299   2.3359  -1.3819   3.2191
 LFV  CBL  C   CR5   0   0.500   1.8208  -0.7335   2.2317
 LFV  CBI  C   CR6   0  -0.035   0.4248  -0.4371   1.9691
 LFV  CBD  C   CR6   0  -0.064  -7.9789  -2.6911  -0.8023
 LFV  CAS  C   CR16  0  -0.146  -8.5568  -1.4713  -0.4945
 LFV  CBE  C   CR6   0   0.592   5.3606   0.1510   0.0949
 LFV  FAE  F   F     0  -0.304  11.1247  -0.6061  -1.9041
 LFV  FAC  F   F     0  -0.305  10.9383   1.2824  -2.9315
 LFV  FAD  F   F     0  -0.305  11.3481   1.2327  -0.8138
 LFV  CAJ  C   CR16  0  -0.336   7.5919  -0.8624   1.3478
 LFV  CAO  C   CR16  0  -0.239   6.3468  -1.0430   1.8985
 LFV  CLG  CL  CL    0  -0.106  -8.4862   1.1493   0.0297
 LFV  CLF  CL  CL    0  -0.111  -8.9898  -4.0822  -0.9762
 LFV  CBN  C   CH1   0  -0.158  -5.4715   0.7837  -0.3757
 LFV  CAV  C   CH2   0  -0.323  -5.4817   1.5824  -1.6851
 LFV  NBO  N   NR5   0  -0.392  -4.7564   2.8219  -1.5554
 LFV  NAZ  N   NH1   0  -0.660  -4.1133   0.4771  -0.0135
 LFV  OBB  O   O     0  -0.423   2.7665  -0.3203   1.3738
 LFV  CBP  C   CT    0   0.998  10.6586   0.6410  -1.7935
 LFV  H1   H   HCR6  0   0.316   6.6454   0.9003  -1.4183
 LFV  H3   H   HCR6  0   0.267  -4.7459  -1.7936  -0.9448
 LFV  H4   H   HCH2  0   0.283   8.6509   0.2010  -2.3760
 LFV  H5   H   HCH2  0   0.283   8.8418   1.7113  -1.4580
 LFV  H6   H   HCR5  0   0.290  -6.1102   3.9822  -0.3586
 LFV  H7   H   HCR5  0   0.254  -4.0451   5.7915  -0.5054
 LFV  H8   H   HCR5  0   0.286  -2.9745   2.3660  -2.6304
 LFV  H9   H   HCR6  0   0.273  -2.6330  -1.0461   3.2834
 LFV  H10  H   HCR6  0   0.273  -0.2638  -1.5139   3.7012
 LFV  H11  H   HCR6  0   0.265  -1.5582   1.1917  -0.2218
 LFV  H12  H   HCR6  0   0.272   0.7836   0.7330   0.1898
 LFV  H13  H   HCR6  0   0.305  -9.6257  -1.3796  -0.3624
 LFV  H14  H   HCR6  0   0.285   8.4706  -1.2587   1.8382
 LFV  H15  H   HCR6  0   0.284   6.2542  -1.5885   2.8277
 LFV  H16  H   HCH1  0   0.284  -5.8818   1.4150   0.4146
 LFV  H17  H   HCH2  0   0.295  -5.0284   1.0006  -2.4889
 LFV  H18  H   HCH2  0   0.292  -6.5087   1.7933  -1.9803
 LFV  H19  H   HNH1  0   0.410  -3.4590   0.2576  -0.7483
 LFV  FAB  F   F     0  -0.290   4.3005   0.6582  -0.5358
 LFV  H2   H   HCR6  0   0.289  -6.1627  -3.7647  -1.2114

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
 LFV  NAW  CAR  aromatic  1.307  0.020  1.307
 LFV  NAW  CAH  aromatic  1.366  0.020  1.366
 LFV  CAR  NBO  aromatic  1.351  0.020  1.351
 LFV  CAH  CAQ  aromatic  1.365  0.020  1.365
 LFV  NBO  CAQ  aromatic  1.368  0.020  1.368
 LFV  NBO  CAV  single    1.442  0.020  1.442
 LFV  CAV  CBN  single    1.534  0.020  1.534
 LFV  CAP  CAI  aromatic  1.385  0.020  1.385
 LFV  CAP  CBK  aromatic  1.390  0.020  1.390
 LFV  CBN  NAZ  single    1.439  0.020  1.439
 LFV  CBN  CBK  single    1.514  0.020  1.514
 LFV  CAK  CAM  aromatic  1.381  0.020  1.381
 LFV  CAK  CBH  aromatic  1.394  0.020  1.394
 LFV  CAM  CBI  aromatic  1.396  0.020  1.396
 LFV  CAI  CBD  aromatic  1.385  0.020  1.385
 LFV  NAZ  CBC  single    1.350  0.020  1.350
 LFV  NAX  NAY  aromatic  1.360  0.020  1.360
 LFV  NAX  CBL  aromatic  1.289  0.020  1.289
 LFV  CBK  CBG  aromatic  1.393  0.020  1.393
 LFV  NAY  CBM  aromatic  1.292  0.020  1.292
 LFV  FAB  CBE  single    1.334  0.020  1.334
 LFV  CBI  CBL  single    1.451  0.020  1.451
 LFV  CBI  CAN  aromatic  1.393  0.020  1.393
 LFV  CBH  CBC  single    1.493  0.020  1.493
 LFV  CBH  CAL  aromatic  1.392  0.020  1.392
 LFV  CBL  OBB  aromatic  1.342  0.020  1.342
 LFV  CBC  OAA  double    1.219  0.020  1.219
 LFV  CBD  CLF  single    1.728  0.020  1.728
 LFV  CBD  CAS  aromatic  1.384  0.020  1.384
 LFV  CBG  CAS  aromatic  1.386  0.020  1.386
 LFV  CBG  CLG  single    1.735  0.020  1.735
 LFV  CBM  OBB  aromatic  1.340  0.020  1.340
 LFV  CBM  CBJ  single    1.447  0.020  1.447
 LFV  CAL  CAN  aromatic  1.385  0.020  1.385
 LFV  CBE  CBJ  aromatic  1.388  0.020  1.388
 LFV  CBE  CAT  aromatic  1.382  0.020  1.382
 LFV  CBJ  CAO  aromatic  1.402  0.020  1.402
 LFV  CAT  CBF  aromatic  1.389  0.020  1.389
 LFV  CAO  CAJ  aromatic  1.373  0.020  1.373
 LFV  CBF  CAJ  aromatic  1.399  0.020  1.399
 LFV  CBF  OBA  single    1.340  0.020  1.340
 LFV  CAU  OBA  single    1.407  0.020  1.407
 LFV  CAU  CBP  single    1.511  0.020  1.511
 LFV  FAE  CBP  single    1.336  0.020  1.336
 LFV  CBP  FAC  single    1.336  0.020  1.336
 LFV  CBP  FAD  single    1.336  0.020  1.336
 LFV  CAT  H1   single    0.930  0.020  1.080
 LFV  CAI  H2   single    0.930  0.020  1.080
 LFV  CAP  H3   single    0.930  0.020  1.080
 LFV  CAU  H4   single    0.970  0.020  1.090
 LFV  CAU  H5   single    0.970  0.020  1.090
 LFV  CAQ  H6   single    0.930  0.020  1.080
 LFV  CAH  H7   single    0.930  0.020  1.080
 LFV  CAR  H8   single    0.930  0.020  1.080
 LFV  CAK  H9   single    0.930  0.020  1.080
 LFV  CAM  H10  single    0.930  0.020  1.080
 LFV  CAL  H11  single    0.930  0.020  1.080
 LFV  CAN  H12  single    0.930  0.020  1.080
 LFV  CAS  H13  single    0.930  0.020  1.080
 LFV  CAJ  H14  single    0.930  0.020  1.080
 LFV  CAO  H15  single    0.930  0.020  1.080
 LFV  CBN  H16  single    0.970  0.020  1.090
 LFV  CAV  H17  single    0.970  0.020  1.090
 LFV  CAV  H18  single    0.970  0.020  1.090
 LFV  NAZ  H19  single    0.860  0.020  1.020

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
 LFV  CAJ  CBF  OBA  116.21  3.000
 LFV  OBA  CBF  CAT  123.79  3.000
 LFV  CAJ  CBF  CAT  120.00  3.000
 LFV  H1   CAT  CBE  118.38  3.000
 LFV  H1   CAT  CBF  122.91  3.000
 LFV  CBE  CAT  CBF  118.71  3.000
 LFV  NAZ  CBC  CBH  115.63  3.000
 LFV  CBH  CBC  OAA  121.57  3.000
 LFV  NAZ  CBC  OAA  122.79  3.000
 LFV  H2   CAI  CBD  120.81  3.000
 LFV  H2   CAI  CAP  120.24  3.000
 LFV  CBD  CAI  CAP  118.95  3.000
 LFV  H3   CAP  CBK  119.73  3.000
 LFV  H3   CAP  CAI  118.27  3.000
 LFV  CBK  CAP  CAI  121.99  3.000
 LFV  CAO  CBJ  CBE  116.84  3.000
 LFV  CAO  CBJ  CBM  119.00  3.000
 LFV  CBE  CBJ  CBM  124.16  3.000
 LFV  OBB  CBM  NAY  111.19  3.000
 LFV  OBB  CBM  CBJ  121.68  3.000
 LFV  NAY  CBM  CBJ  127.13  3.000
 LFV  H5   CAU  H4   108.57  3.000
 LFV  H5   CAU  CBP  108.99  3.000
 LFV  H4   CAU  CBP  109.10  3.000
 LFV  H5   CAU  OBA  111.94  3.000
 LFV  H4   CAU  OBA  112.02  3.000
 LFV  CBP  CAU  OBA  106.13  3.000
 LFV  H6   CAQ  NBO  122.39  3.000
 LFV  H6   CAQ  CAH  132.15  3.000
 LFV  NBO  CAQ  CAH  105.45  3.000
 LFV  H7   CAH  NAW  121.98  3.000
 LFV  H7   CAH  CAQ  127.74  3.000
 LFV  NAW  CAH  CAQ  110.28  3.000
 LFV  H8   CAR  NBO  121.95  3.000
 LFV  H8   CAR  NAW  126.09  3.000
 LFV  NBO  CAR  NAW  111.95  3.000
 LFV  NAX  NAY  CBM  106.87  3.000
 LFV  CLG  CBG  CAS  117.47  3.000
 LFV  CLG  CBG  CBK  120.20  3.000
 LFV  CAS  CBG  CBK  122.33  3.000
 LFV  H9   CAK  CBH  120.03  3.000
 LFV  H9   CAK  CAM  119.51  3.000
 LFV  CBH  CAK  CAM  120.45  3.000
 LFV  H10  CAM  CBI  120.12  3.000
 LFV  H10  CAM  CAK  119.78  3.000
 LFV  CBI  CAM  CAK  120.10  3.000
 LFV  H11  CAL  CBH  121.21  3.000
 LFV  H11  CAL  CAN  118.21  3.000
 LFV  CBH  CAL  CAN  120.57  3.000
 LFV  H12  CAN  CBI  121.05  3.000
 LFV  H12  CAN  CAL  119.04  3.000
 LFV  CBI  CAN  CAL  119.91  3.000
 LFV  CAL  CBH  CAK  119.28  3.000
 LFV  CAL  CBH  CBC  122.37  3.000
 LFV  CAK  CBH  CBC  118.33  3.000
 LFV  CBN  CBK  CBG  121.51  3.000
 LFV  CBG  CBK  CAP  117.15  3.000
 LFV  CBN  CBK  CAP  121.33  3.000
 LFV  CAU  OBA  CBF  118.98  3.000
 LFV  CAR  NAW  CAH  105.34  3.000
 LFV  CBL  NAX  NAY  106.90  3.000
 LFV  OBB  CBL  CBI  119.96  3.000
 LFV  OBB  CBL  NAX  111.29  3.000
 LFV  CBI  CBL  NAX  128.75  3.000
 LFV  CBL  CBI  CAN  121.13  3.000
 LFV  CAN  CBI  CAM  119.67  3.000
 LFV  CBL  CBI  CAM  119.20  3.000
 LFV  CLF  CBD  CAS  119.17  3.000
 LFV  CAS  CBD  CAI  121.05  3.000
 LFV  CLF  CBD  CAI  119.78  3.000
 LFV  H13  CAS  CBD  120.98  3.000
 LFV  H13  CAS  CBG  120.50  3.000
 LFV  CBD  CAS  CBG  118.52  3.000
 LFV  FAB  CBE  CBJ  119.83  3.000
 LFV  CBJ  CBE  CAT  122.96  3.000
 LFV  FAB  CBE  CAT  117.21  3.000
 LFV  H14  CAJ  CAO  120.44  3.000
 LFV  H14  CAJ  CBF  119.81  3.000
 LFV  CAO  CAJ  CBF  119.75  3.000
 LFV  H15  CAO  CAJ  119.24  3.000
 LFV  H15  CAO  CBJ  119.02  3.000
 LFV  CAJ  CAO  CBJ  121.73  3.000
 LFV  H16  CBN  NAZ  107.21  3.000
 LFV  H16  CBN  CAV  108.33  3.000
 LFV  NAZ  CBN  CAV  109.40  3.000
 LFV  H16  CBN  CBK  108.30  3.000
 LFV  NAZ  CBN  CBK  113.50  3.000
 LFV  CAV  CBN  CBK  109.95  3.000
 LFV  H18  CAV  H17  107.18  3.000
 LFV  H18  CAV  NBO  109.40  3.000
 LFV  H17  CAV  NBO  108.40  3.000
 LFV  H18  CAV  CBN  109.79  3.000
 LFV  H17  CAV  CBN  110.40  3.000
 LFV  NBO  CAV  CBN  111.56  3.000
 LFV  CAV  NBO  CAR  126.43  3.000
 LFV  CAV  NBO  CAQ  126.39  3.000
 LFV  CAR  NBO  CAQ  106.98  3.000
 LFV  H19  NAZ  CBN  118.41  3.000
 LFV  H19  NAZ  CBC  118.97  3.000
 LFV  CBN  NAZ  CBC  122.19  3.000
 LFV  CBL  OBB  CBM  103.76  3.000
 LFV  FAD  CBP  FAC  107.70  3.000
 LFV  FAD  CBP  FAE  107.10  3.000
 LFV  FAC  CBP  FAE  107.73  3.000
 LFV  FAD  CBP  CAU  111.96  3.000
 LFV  FAC  CBP  CAU  110.08  3.000
 LFV  FAE  CBP  CAU  112.06  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
 LFV  CONST_01  CBJ  CBE  CAT  CBF     0.00   0.0  0
 LFV  CONST_02  CBJ  CAO  CAJ  CBF     0.00   0.0  0
 LFV  CONST_03  CBM  CBJ  CBE  CAT   180.00   0.0  0
 LFV  CONST_04  CAO  CBJ  CBE  CAT     0.00   0.0  0
 LFV  CONST_05  CAO  CAJ  CBF  CAT     0.00   0.0  0
 LFV  CONST_06  CBG  CBK  CAP  CAI     0.00   0.0  0
 LFV  CONST_07  CBG  CAS  CBD  CAI     0.00   0.0  0
 LFV  CONST_08  CAS  CBD  CAI  CAP     0.00   0.0  0
 LFV  CONST_09  CAS  CBG  CBK  CAP     0.00   0.0  0
 LFV  CONST_10  NAX  NAY  CBM  CBJ   180.00   0.0  0
 LFV  CONST_11  CBL  OBB  CBM  CBJ   180.00   0.0  0
 LFV  CONST_12  CBL  NAX  NAY  CBM     0.00   0.0  0
 LFV  CONST_13  NAX  CBL  OBB  CBM     0.00   0.0  0
 LFV  CONST_14  CBI  CBL  OBB  CBM   180.00   0.0  0
 LFV  CONST_15  CAJ  CAO  CBJ  CBM   180.00   0.0  0
 LFV  CONST_16  CAR  NAW  CAH  CAQ     0.00   0.0  0
 LFV  CONST_17  NAW  CAR  NBO  CAQ     0.00   0.0  0
 LFV  CONST_18  NBO  CAR  NAW  CAH     0.00   0.0  0
 LFV  CONST_19  CAR  NBO  CAQ  CAH     0.00   0.0  0
 LFV  CONST_20  CBI  CBL  NAX  NAY   180.00   0.0  0
 LFV  CONST_21  OBB  CBL  NAX  NAY     0.00   0.0  0
 LFV  CONST_22  CBL  OBB  CBM  NAY     0.00   0.0  0
 LFV  CONST_23  CBE  CBJ  CBM  NAY   180.00   0.0  0
 LFV  CONST_24  CAO  CBJ  CBM  NAY     0.00   0.0  0
 LFV  CONST_25  CBL  CBI  CAM  CAK   180.00   0.0  0
 LFV  CONST_26  CAN  CBI  CAM  CAK     0.00   0.0  0
 LFV  CONST_27  CAN  CAL  CBH  CAK     0.00   0.0  0
 LFV  CONST_28  CAL  CBH  CAK  CAM     0.00   0.0  0
 LFV  CONST_29  NAX  CBL  CBI  CAM     0.00   0.0  0
 LFV  CONST_30  OBB  CBL  CBI  CAM   180.00   0.0  0
 LFV  CONST_31  CAL  CAN  CBI  CAM     0.00   0.0  0
 LFV  CONST_32  CBL  CBI  CAN  CAL   180.00   0.0  0
 LFV  CONST_33  NAX  CBL  CBI  CAN   180.00   0.0  0
 LFV  CONST_34  OBB  CBL  CBI  CAN     0.00   0.0  0
 LFV  CONST_35  CBI  CAM  CAK  CBH     0.00   0.0  0
 LFV  CONST_36  CBI  CAN  CAL  CBH     0.00   0.0  0
 LFV  CONST_37  CBD  CAI  CAP  CBK     0.00   0.0  0
 LFV  CONST_38  CBD  CAS  CBG  CBK     0.00   0.0  0
 LFV  CONST_39  NBO  CAQ  CAH  NAW     0.00   0.0  0
 LFV  CONST_40  OBB  CBM  NAY  NAX     0.00   0.0  0
 LFV  CONST_41  OBB  CBM  CBJ  CBE     0.00   0.0  0
 LFV  CONST_42  CAJ  CAO  CBJ  CBE     0.00   0.0  0
 LFV  CONST_43  CAJ  CBF  CAT  CBE     0.00   0.0  0
 LFV  CONST_44  OBB  CBM  CBJ  CAO   180.00   0.0  0
 LFV  CONST_45  FAB  CBE  CAT  CBF   180.00   0.0  0
 LFV  CONST_46  CAM  CAK  CBH  CBC   180.00   0.0  0
 LFV  CONST_47  CAN  CAL  CBH  CBC   180.00   0.0  0
 LFV  CONST_48  CBN  CBK  CAP  CAI   180.00   0.0  0
 LFV  CONST_49  CLF  CBD  CAI  CAP   180.00   0.0  0
 LFV  CONST_50  CLG  CBG  CBK  CAP   180.00   0.0  0
 LFV  CONST_51  FAB  CBE  CBJ  CBM     0.00   0.0  0
 LFV  CONST_52  CAV  NBO  CAQ  CAH   180.00   0.0  0
 LFV  CONST_53  CLF  CBD  CAS  CBG   180.00   0.0  0
 LFV  CONST_54  CBE  CAT  CBF  OBA   180.00   0.0  0
 LFV  CONST_55  CAO  CAJ  CBF  OBA   180.00   0.0  0
 LFV  CONST_56  CAV  NBO  CAR  NAW   180.00   0.0  0
 LFV  CONST_57  CLG  CBG  CAS  CBD   180.00   0.0  0
 LFV  CONST_58  CAO  CBJ  CBE  FAB   180.00   0.0  0
 LFV  CONST_59  CBN  CBK  CBG  CAS   180.00   0.0  0
 LFV  CONST_60  H15  CAO  CAJ  CBF   180.00   0.0  0
 LFV  CONST_61  H14  CAJ  CBF  CAT   180.00   0.0  0
 LFV  CONST_62  H13  CAS  CBD  CAI   180.00   0.0  0
 LFV  CONST_63  H1   CAT  CBE  CBJ   180.00   0.0  0
 LFV  CONST_64  H8   CAR  NBO  CAQ   180.00   0.0  0
 LFV  CONST_65  H7   CAH  NAW  CAR   180.00   0.0  0
 LFV  CONST_66  H6   CAQ  NBO  CAR   180.00   0.0  0
 LFV  CONST_67  H3   CAP  CBK  CBG   180.00   0.0  0
 LFV  CONST_68  H11  CAL  CBH  CAK   180.00   0.0  0
 LFV  CONST_69  H12  CAN  CBI  CAM   180.00   0.0  0
 LFV  CONST_70  H9   CAK  CBH  CAL   180.00   0.0  0
 LFV  CONST_71  H10  CAM  CBI  CAN   180.00   0.0  0
 LFV  CONST_72  H2   CAI  CAP  CBK   180.00   0.0  0
 LFV  CONST_73  CBN  NAZ  CBC  CBH   180.00   0.0  0
 LFV  CONST_74  H19  NAZ  CBC  CBH     0.00   0.0  0
 LFV  CONST_75  CBN  NAZ  CBC  OAA     0.00   0.0  0
 LFV  Var_01    CAJ  CBF  OBA  CAU  -179.44  30.0  3
 LFV  Var_02    CBN  CAV  NBO  CAQ   -71.19  30.0  2
 LFV  Var_03    CAK  CBH  CBC  OAA    28.47  30.0  2
 LFV  Var_04    CBP  CAU  OBA  CBF   179.81  30.0  2
 LFV  Var_05    FAE  CBP  CAU  OBA    59.59  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
 LFV  chir_01  CBN  CAV  NAZ  CBK  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
 LFV  plan-1  CAQ  0.020
 LFV  plan-1  CAH  0.020
 LFV  plan-1  CAR  0.020
 LFV  plan-1  NAW  0.020
 LFV  plan-1  CAV  0.020
 LFV  plan-1  NBO  0.020
 LFV  plan-1  H6   0.020
 LFV  plan-1  H7   0.020
 LFV  plan-1  H8   0.020
 LFV  plan-2  CBJ  0.020
 LFV  plan-2  CBM  0.020
 LFV  plan-2  NAY  0.020
 LFV  plan-2  NAX  0.020
 LFV  plan-2  CBL  0.020
 LFV  plan-2  CBI  0.020
 LFV  plan-2  OBB  0.020
 LFV  plan-3  CAI  0.020
 LFV  plan-3  CAP  0.020
 LFV  plan-3  CBG  0.020
 LFV  plan-3  CBK  0.020
 LFV  plan-3  CBD  0.020
 LFV  plan-3  CAS  0.020
 LFV  plan-3  CLG  0.020
 LFV  plan-3  CLF  0.020
 LFV  plan-3  CBN  0.020
 LFV  plan-3  H3   0.020
 LFV  plan-3  H13  0.020
 LFV  plan-3  H2   0.020
 LFV  plan-4  CBC  0.020
 LFV  plan-4  CAK  0.020
 LFV  plan-4  CAM  0.020
 LFV  plan-4  CAL  0.020
 LFV  plan-4  CAN  0.020
 LFV  plan-4  CBH  0.020
 LFV  plan-4  CBL  0.020
 LFV  plan-4  CBI  0.020
 LFV  plan-4  H9   0.020
 LFV  plan-4  H10  0.020
 LFV  plan-4  H11  0.020
 LFV  plan-4  H12  0.020
 LFV  plan-5  CBF  0.020
 LFV  plan-5  CAT  0.020
 LFV  plan-5  CBJ  0.020
 LFV  plan-5  CBM  0.020
 LFV  plan-5  OBA  0.020
 LFV  plan-5  CBE  0.020
 LFV  plan-5  CAJ  0.020
 LFV  plan-5  CAO  0.020
 LFV  plan-5  H1   0.020
 LFV  plan-5  H14  0.020
 LFV  plan-5  H15  0.020
 LFV  plan-5  FAB  0.020
 LFV  plan-6  CBC  0.020
 LFV  plan-6  OAA  0.020
 LFV  plan-6  CBH  0.020
 LFV  plan-6  CBN  0.020
 LFV  plan-6  NAZ  0.020
 LFV  plan-6  H19  0.020

