# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 06:52:33 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC2=Nn3c(nc(C)c3C(=O)N2)[C@@H](CCCc4ccccc4)[C@@H](C)O)cc1OC
#
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
 19F  19F  2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one  ligand  67  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_19F
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
 19F  CAB  C  CH3   0  -0.437   5.5235  -0.4964  -0.1891
 19F  OAW  O  O2    0  -0.467   4.5928  -1.5580  -0.2058
 19F  CBC  C  CR6   0   0.323   3.4304  -1.3981   0.4578
 19F  CAN  C  CR16  0  -0.443   3.0755  -0.2650   1.1722
 19F  CBB  C  CR6   0   0.288   2.5376  -2.4859   0.3910
 19F  OAV  O  O2    0  -0.465   2.9611  -3.5439  -0.3296
 19F  CAA  C  CH3   0  -0.435   2.0810  -4.6380  -0.4744
 19F  CAM  C  CR16  0  -0.360   1.3193  -2.4044   1.0457
 19F  CAL  C  CR16  0  -0.285   0.9817  -1.2613   1.7634
 19F  CAY  C  CR6   0   0.150   1.8484  -0.1879   1.8308
 19F  CAR  C  CH2   0  -0.630   1.4613   1.0568   2.5753
 19F  CBA  C  CR6   0   0.527   0.4591   1.8954   1.8394
 19F  NAU  N  NR16  0  -0.723  -0.1569   2.8818   2.5665
 19F  CBE  C  CR6   0   0.526  -1.1298   3.7306   2.0722
 19F  OAE  O  O     0  -0.445  -1.6487   4.5850   2.7644
 19F  NAT  N  N     0  -0.266   0.2179   1.6655   0.6053
 19F  NBI  N  N     0  -0.408  -0.7279   2.4559   0.0498
 19F  CBF  C  CR56  0   0.136  -1.4296   3.4585   0.6940
 19F  CAZ  C  CR5   0   0.099  -2.3192   3.9338  -0.2427
 19F  CAC  C  CH3   0  -0.742  -3.3181   5.0282  -0.1122
 19F  NAS  N  N     0  -0.436  -2.1575   3.2442  -1.3967
 19F  CBD  C  CR5   0   0.499  -1.1945   2.3591  -1.2082
 19F  CBH  C  CH1   0  -0.367  -0.6695   1.3723  -2.1989
 19F  CBG  C  CH1   0   0.056  -0.3335   2.0482  -3.5368
 19F  CAD  C  CH3   0  -0.703   0.6168   1.1969  -4.3691
 19F  OAF  O  OH1   0  -0.662  -1.5345   2.3061  -4.2285
 19F  CAQ  C  CH2   0  -0.421  -1.6169   0.1706  -2.3368
 19F  CAO  C  CH2   0  -0.413  -1.5514  -0.7616  -1.1329
 19F  CAP  C  CH2   0  -0.503  -2.4718  -1.9743  -1.2773
 19F  CAX  C  CR6   0   0.142  -2.2586  -2.9783  -0.1773
 19F  CAJ  C  CR16  0  -0.326  -1.7458  -4.2433  -0.4510
 19F  CAH  C  CR16  0  -0.244  -1.5004  -5.1557   0.5686
 19F  CAG  C  CR16  0  -0.276  -1.7626  -4.8129   1.8874
 19F  CAI  C  CR16  0  -0.241  -2.2794  -3.5545   2.1746
 19F  CAK  C  CR16  0  -0.299  -2.5266  -2.6503   1.1519
 19F  H1   H  HCH3  0   0.259   6.3780  -0.8254  -0.7755
 19F  H2   H  HCH3  0   0.226   5.1178   0.4130  -0.6410
 19F  H3   H  HCH3  0   0.226   5.8633  -0.2629   0.8237
 19F  H4   H  HCR6  0   0.275   3.7491   0.5806   1.2258
 19F  H5   H  HCH3  0   0.258   2.5904  -5.3664  -1.1008
 19F  H6   H  HCH3  0   0.222   1.8428  -5.1054   0.4853
 19F  H7   H  HCH3  0   0.225   1.1457  -4.3464  -0.9595
 19F  H8   H  HCR6  0   0.286   0.6042  -3.2154   0.9961
 19F  H9   H  HCR6  0   0.237   0.0167  -1.2172   2.2530
 19F  H10  H  HCH2  0   0.294   1.0313   0.8014   3.5481
 19F  H11  H  HCH2  0   0.304   2.3372   1.6771   2.7882
 19F  H12  H  HNR6  0   0.431   0.0996   2.9941   3.5388
 19F  H13  H  HCH3  0   0.251  -2.9408   5.9565  -0.5458
 19F  H14  H  HCH3  0   0.248  -4.2347   4.7705  -0.6419
 19F  H15  H  HCH3  0   0.248  -3.5627   5.2267   0.9283
 19F  H16  H  HCH1  0   0.273   0.2799   0.9994  -1.8018
 19F  H17  H  HCH1  0   0.211   0.1856   2.9898  -3.3044
 19F  H18  H  HCH3  0   0.237   0.8683   1.7062  -5.3017
 19F  H19  H  HCH3  0   0.229   1.5490   1.0175  -3.8326
 19F  H20  H  HCH3  0   0.230   0.1807   0.2304  -4.6262
 19F  H21  H  HOH1  0   0.448  -1.3095   2.7184  -5.0680
 19F  H22  H  HCH2  0   0.228  -2.6405   0.5188  -2.4950
 19F  H23  H  HCH2  0   0.231  -1.3431  -0.3985  -3.2290
 19F  H24  H  HCH2  0   0.236  -0.5217  -1.1019  -0.9916
 19F  H25  H  HCH2  0   0.222  -1.8140  -0.2270  -0.2162
 19F  H26  H  HCH2  0   0.237  -3.5130  -1.6366  -1.2844
 19F  H27  H  HCH2  0   0.234  -2.2956  -2.4542  -2.2437
 19F  H28  H  HCR6  0   0.246  -1.5273  -4.5169  -1.4769
 19F  H29  H  HCR6  0   0.252  -1.0988  -6.1323   0.3289
 19F  H30  H  HCR6  0   0.252  -1.5695  -5.5185   2.6851
 19F  H31  H  HCR6  0   0.252  -2.4897  -3.2757   3.1994
 19F  H32  H  HCR6  0   0.244  -2.9254  -1.6718   1.3946

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
 19F  CAH  CAJ  aromatic  1.390  0.020  1.390
 19F  CAH  CAG  aromatic  1.388  0.020  1.388
 19F  CAJ  CAX  aromatic  1.392  0.020  1.392
 19F  CAG  CAI  aromatic  1.390  0.020  1.390
 19F  CAX  CAP  single    1.504  0.020  1.504
 19F  CAX  CAK  aromatic  1.395  0.020  1.395
 19F  CAI  CAK  aromatic  1.387  0.020  1.387
 19F  CAP  CAO  single    1.529  0.020  1.529
 19F  OAF  CBG  single    1.410  0.020  1.410
 19F  CAO  CAQ  single    1.524  0.020  1.524
 19F  CAQ  CBH  single    1.536  0.020  1.536
 19F  CAB  OAW  single    1.412  0.020  1.412
 19F  CBH  CBG  single    1.536  0.020  1.536
 19F  CBH  CBD  single    1.494  0.020  1.494
 19F  CBG  CAD  single    1.523  0.020  1.523
 19F  OAW  CBC  single    1.348  0.020  1.348
 19F  CBD  NAS  aromatic  1.322  0.020  1.322
 19F  CBD  NBI  aromatic  1.345  0.020  1.345
 19F  NAS  CAZ  aromatic  1.354  0.020  1.354
 19F  CBC  CAN  aromatic  1.386  0.020  1.386
 19F  CBC  CBB  aromatic  1.409  0.020  1.409
 19F  CAN  CAY  aromatic  1.395  0.020  1.395
 19F  NBI  NAT  single    1.352  0.020  1.352
 19F  NBI  CBF  aromatic  1.383  0.020  1.383
 19F  NAT  CBA  double    1.278  0.020  1.278
 19F  CAZ  CBF  aromatic  1.376  0.020  1.376
 19F  CAZ  CAC  single    1.487  0.020  1.487
 19F  OAV  CBB  single    1.348  0.020  1.348
 19F  OAV  CAA  single    1.412  0.020  1.412
 19F  CBB  CAM  aromatic  1.385  0.020  1.385
 19F  CBF  CBE  single    1.436  0.020  1.436
 19F  CAY  CAR  single    1.501  0.020  1.501
 19F  CAY  CAL  aromatic  1.381  0.020  1.381
 19F  CBA  CAR  single    1.500  0.020  1.500
 19F  CBA  NAU  single    1.371  0.020  1.371
 19F  CAM  CAL  aromatic  1.391  0.020  1.391
 19F  CBE  NAU  single    1.383  0.020  1.383
 19F  CBE  OAE  double    1.216  0.020  1.216
 19F  CAB  H1   single    0.970  0.020  1.090
 19F  CAB  H2   single    0.970  0.020  1.090
 19F  CAB  H3   single    0.970  0.020  1.090
 19F  CAN  H4   single    0.930  0.020  1.080
 19F  CAA  H5   single    0.970  0.020  1.090
 19F  CAA  H6   single    0.970  0.020  1.090
 19F  CAA  H7   single    0.970  0.020  1.090
 19F  CAM  H8   single    0.930  0.020  1.080
 19F  CAL  H9   single    0.930  0.020  1.080
 19F  CAR  H10  single    0.970  0.020  1.090
 19F  CAR  H11  single    0.970  0.020  1.090
 19F  NAU  H12  single    0.860  0.020  1.020
 19F  CAC  H13  single    0.970  0.020  1.090
 19F  CAC  H14  single    0.970  0.020  1.090
 19F  CAC  H15  single    0.970  0.020  1.090
 19F  CBH  H16  single    0.970  0.020  1.090
 19F  CBG  H17  single    0.970  0.020  1.090
 19F  CAD  H18  single    0.970  0.020  1.090
 19F  CAD  H19  single    0.970  0.020  1.090
 19F  CAD  H20  single    0.970  0.020  1.090
 19F  OAF  H21  single    0.850  0.020  0.980
 19F  CAQ  H22  single    0.970  0.020  1.090
 19F  CAQ  H23  single    0.970  0.020  1.090
 19F  CAO  H24  single    0.970  0.020  1.090
 19F  CAO  H25  single    0.970  0.020  1.090
 19F  CAP  H26  single    0.970  0.020  1.090
 19F  CAP  H27  single    0.970  0.020  1.090
 19F  CAJ  H28  single    0.930  0.020  1.080
 19F  CAH  H29  single    0.930  0.020  1.080
 19F  CAG  H30  single    0.930  0.020  1.080
 19F  CAI  H31  single    0.930  0.020  1.080
 19F  CAK  H32  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
 19F  H3   CAB  H2   108.69  3.000
 19F  H3   CAB  H1   108.66  3.000
 19F  H2   CAB  H1   108.68  3.000
 19F  H3   CAB  OAW  112.11  3.000
 19F  H2   CAB  OAW  112.08  3.000
 19F  H1   CAB  OAW  106.51  3.000
 19F  CBC  OAW  CAB  118.25  3.000
 19F  CBB  CBC  CAN  119.57  3.000
 19F  CBB  CBC  OAW  115.56  3.000
 19F  CAN  CBC  OAW  124.87  3.000
 19F  H4   CAN  CAY  118.74  3.000
 19F  H4   CAN  CBC  120.33  3.000
 19F  CAY  CAN  CBC  120.93  3.000
 19F  CAM  CBB  OAV  125.09  3.000
 19F  CAM  CBB  CBC  119.30  3.000
 19F  OAV  CBB  CBC  115.60  3.000
 19F  CAA  OAV  CBB  117.85  3.000
 19F  H7   CAA  H6   108.48  3.000
 19F  H7   CAA  H5   108.89  3.000
 19F  H6   CAA  H5   108.74  3.000
 19F  H7   CAA  OAV  111.85  3.000
 19F  H6   CAA  OAV  112.15  3.000
 19F  H5   CAA  OAV  106.63  3.000
 19F  H8   CAM  CAL  118.62  3.000
 19F  H8   CAM  CBB  121.01  3.000
 19F  CAL  CAM  CBB  120.36  3.000
 19F  H9   CAL  CAY  120.36  3.000
 19F  H9   CAL  CAM  118.87  3.000
 19F  CAY  CAL  CAM  120.76  3.000
 19F  CAR  CAY  CAL  120.45  3.000
 19F  CAL  CAY  CAN  119.08  3.000
 19F  CAR  CAY  CAN  120.46  3.000
 19F  H11  CAR  H10  105.91  3.000
 19F  H11  CAR  CBA  108.26  3.000
 19F  H10  CAR  CBA  107.71  3.000
 19F  H11  CAR  CAY  111.11  3.000
 19F  H10  CAR  CAY  110.42  3.000
 19F  CBA  CAR  CAY  113.12  3.000
 19F  NAT  CBA  NAU  123.81  3.000
 19F  NAU  CBA  CAR  116.24  3.000
 19F  NAT  CBA  CAR  119.95  3.000
 19F  H12  NAU  CBE  116.99  3.000
 19F  H12  NAU  CBA  118.39  3.000
 19F  CBE  NAU  CBA  124.62  3.000
 19F  CBF  CBE  OAE  126.17  3.000
 19F  OAE  CBE  NAU  121.89  3.000
 19F  CBF  CBE  NAU  111.94  3.000
 19F  NBI  NAT  CBA  115.06  3.000
 19F  CBD  NBI  CBF  108.16  3.000
 19F  CBF  NBI  NAT  125.97  3.000
 19F  CBD  NBI  NAT  125.79  3.000
 19F  CAZ  CBF  NBI  105.15  3.000
 19F  CAZ  CBF  CBE  136.25  3.000
 19F  NBI  CBF  CBE  118.57  3.000
 19F  NAS  CAZ  CAC  121.98  3.000
 19F  CAC  CAZ  CBF  128.93  3.000
 19F  NAS  CAZ  CBF  109.08  3.000
 19F  H15  CAC  H14  108.61  3.000
 19F  H15  CAC  H13  107.61  3.000
 19F  H14  CAC  H13  107.38  3.000
 19F  H15  CAC  CAZ  111.68  3.000
 19F  H14  CAC  CAZ  110.39  3.000
 19F  H13  CAC  CAZ  111.02  3.000
 19F  CBD  NAS  CAZ  107.85  3.000
 19F  CBH  CBD  NAS  127.16  3.000
 19F  NAS  CBD  NBI  109.75  3.000
 19F  CBH  CBD  NBI  123.09  3.000
 19F  H16  CBH  CAQ  107.52  3.000
 19F  H16  CBH  CBG  106.03  3.000
 19F  CAQ  CBH  CBG  113.63  3.000
 19F  H16  CBH  CBD  106.81  3.000
 19F  CBG  CBH  CBD  111.34  3.000
 19F  CAQ  CBH  CBD  111.07  3.000
 19F  H17  CBG  OAF  110.43  3.000
 19F  H17  CBG  CAD  107.42  3.000
 19F  OAF  CBG  CAD  111.44  3.000
 19F  H17  CBG  CBH  107.21  3.000
 19F  CAD  CBG  CBH  111.50  3.000
 19F  OAF  CBG  CBH  108.75  3.000
 19F  H20  CAD  H19  108.17  3.000
 19F  H20  CAD  H18  107.69  3.000
 19F  H19  CAD  H18  107.46  3.000
 19F  H20  CAD  CBG  111.99  3.000
 19F  H19  CAD  CBG  110.88  3.000
 19F  H18  CAD  CBG  110.47  3.000
 19F  H21  OAF  CBG  107.90  3.000
 19F  H23  CAQ  H22  106.40  3.000
 19F  H23  CAQ  CAO  108.39  3.000
 19F  H22  CAQ  CAO  110.46  3.000
 19F  H23  CAQ  CBH  109.03  3.000
 19F  H22  CAQ  CBH  109.96  3.000
 19F  CAO  CAQ  CBH  112.40  3.000
 19F  H25  CAO  H24  105.66  3.000
 19F  H25  CAO  CAP  108.81  3.000
 19F  H24  CAO  CAP  109.40  3.000
 19F  H25  CAO  CAQ  110.66  3.000
 19F  H24  CAO  CAQ  109.44  3.000
 19F  CAP  CAO  CAQ  112.62  3.000
 19F  H27  CAP  H26  106.44  3.000
 19F  H27  CAP  CAX  109.30  3.000
 19F  H26  CAP  CAX  110.20  3.000
 19F  H27  CAP  CAO  109.55  3.000
 19F  H26  CAP  CAO  109.17  3.000
 19F  CAX  CAP  CAO  112.02  3.000
 19F  CAK  CAX  CAJ  118.14  3.000
 19F  CAK  CAX  CAP  120.84  3.000
 19F  CAJ  CAX  CAP  120.99  3.000
 19F  H28  CAJ  CAH  119.53  3.000
 19F  H28  CAJ  CAX  119.32  3.000
 19F  CAH  CAJ  CAX  121.15  3.000
 19F  H29  CAH  CAG  120.22  3.000
 19F  H29  CAH  CAJ  119.67  3.000
 19F  CAG  CAH  CAJ  120.10  3.000
 19F  H30  CAG  CAI  120.27  3.000
 19F  H30  CAG  CAH  120.38  3.000
 19F  CAI  CAG  CAH  119.35  3.000
 19F  H31  CAI  CAK  119.69  3.000
 19F  H31  CAI  CAG  120.05  3.000
 19F  CAK  CAI  CAG  120.26  3.000
 19F  H32  CAK  CAI  119.26  3.000
 19F  H32  CAK  CAX  119.74  3.000
 19F  CAI  CAK  CAX  120.99  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
 19F  CONST_01  CAL  CAY  CAN  CBC     0.00   0.0  0
 19F  CONST_02  CAL  CAM  CBB  CBC     0.00   0.0  0
 19F  CONST_03  CAM  CBB  CBC  CAN     0.00   0.0  0
 19F  CONST_04  CAM  CAL  CAY  CAN     0.00   0.0  0
 19F  CONST_05  CAY  CAN  CBC  CBB     0.00   0.0  0
 19F  CONST_06  CAY  CAL  CAM  CBB     0.00   0.0  0
 19F  CONST_07  CAZ  NAS  CBD  NBI     0.00   0.0  0
 19F  CONST_08  NAS  CAZ  CBF  NBI     0.00   0.0  0
 19F  CONST_09  NAS  CBD  NBI  CBF     0.00   0.0  0
 19F  CONST_10  CBD  NAS  CAZ  CBF     0.00   0.0  0
 19F  CONST_11  CBD  NBI  CBF  CAZ     0.00   0.0  0
 19F  CONST_12  CAG  CAH  CAJ  CAX     0.00   0.0  0
 19F  CONST_13  CAG  CAI  CAK  CAX     0.00   0.0  0
 19F  CONST_14  CAI  CAG  CAH  CAJ     0.00   0.0  0
 19F  CONST_15  CAI  CAK  CAX  CAJ     0.00   0.0  0
 19F  CONST_16  CAK  CAX  CAJ  CAH     0.00   0.0  0
 19F  CONST_17  CAK  CAI  CAG  CAH     0.00   0.0  0
 19F  CONST_18  CBF  CBE  NAU  CBA     0.00   0.0  0
 19F  CONST_19  NBI  NAT  CBA  NAU     0.00   0.0  0
 19F  CONST_20  NAT  CBA  NAU  CBE     0.00   0.0  0
 19F  CONST_21  CAY  CAN  CBC  OAW   180.00   0.0  0
 19F  CONST_22  CAM  CBB  CBC  OAW   180.00   0.0  0
 19F  CONST_23  CAR  CAY  CAN  CBC   180.00   0.0  0
 19F  CONST_24  OAV  CBB  CBC  CAN   180.00   0.0  0
 19F  CONST_25  CAL  CAM  CBB  OAV   180.00   0.0  0
 19F  CONST_26  CAR  CAY  CAL  CAM   180.00   0.0  0
 19F  CONST_27  CAC  CAZ  CBF  CBE     0.00   0.0  0
 19F  CONST_28  CBH  CBD  NBI  NAT     0.00   0.0  0
 19F  CONST_29  CAC  CAZ  CBF  NBI   180.00   0.0  0
 19F  CONST_30  CBH  CBD  NBI  CBF   180.00   0.0  0
 19F  CONST_31  CBH  CBD  NAS  CAZ   180.00   0.0  0
 19F  CONST_32  CBD  NAS  CAZ  CAC   180.00   0.0  0
 19F  CONST_33  CAH  CAJ  CAX  CAP   180.00   0.0  0
 19F  CONST_34  CAI  CAK  CAX  CAP   180.00   0.0  0
 19F  CONST_35  NBI  NAT  CBA  CAR   180.00   0.0  0
 19F  CONST_36  CBE  NAU  CBA  CAR   180.00   0.0  0
 19F  CONST_37  OAE  CBE  NAU  CBA   180.00   0.0  0
 19F  CONST_38  H8   CAM  CBB  CBC   180.00   0.0  0
 19F  CONST_39  H9   CAL  CAY  CAN   180.00   0.0  0
 19F  CONST_40  H4   CAN  CBC  CBB   180.00   0.0  0
 19F  CONST_41  H29  CAH  CAJ  CAX   180.00   0.0  0
 19F  CONST_42  H31  CAI  CAK  CAX   180.00   0.0  0
 19F  CONST_43  H30  CAG  CAH  CAJ   180.00   0.0  0
 19F  CONST_44  H32  CAK  CAX  CAJ   180.00   0.0  0
 19F  CONST_45  H28  CAJ  CAH  CAG   180.00   0.0  0
 19F  CONST_46  H12  NAU  CBA  NAT   180.00   0.0  0
 19F  Var_01    CBA  CAR  CAY  CAN   103.73  30.0  2
 19F  Var_02    NAT  CBA  CAR  CAY   -13.37  30.0  1
 19F  Var_03    CAN  CBC  OAW  CAB    -0.51  30.0  2
 19F  Var_04    CAM  CBB  OAV  CAA     2.47  30.0  2
 19F  Var_05    CAJ  CAX  CAP  CAO  -114.10  30.0  2
 19F  Var_06    H13  CAC  CAZ  CBF    99.12  30.0  2
 19F  Var_07    CAX  CAP  CAO  CAQ   172.12  30.0  2
 19F  Var_08    H1   CAB  OAW  CBC  -179.94  30.0  3
 19F  Var_09    H5   CAA  OAV  CBB   178.58  30.0  3
 19F  Var_10    CAP  CAO  CAQ  CBH  -178.85  30.0  1

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
 19F  chir_01  CBH  CAQ  CBG  CBD  negativ
 19F  chir_02  CBG  OAF  CBH  CAD  negativ

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
 19F  plan-1  OAW  0.020
 19F  plan-1  CBC  0.020
 19F  plan-1  CAN  0.020
 19F  plan-1  CBB  0.020
 19F  plan-1  OAV  0.020
 19F  plan-1  CAM  0.020
 19F  plan-1  CAL  0.020
 19F  plan-1  CAY  0.020
 19F  plan-1  CAR  0.020
 19F  plan-1  H4   0.020
 19F  plan-1  H8   0.020
 19F  plan-1  H9   0.020
 19F  plan-2  CAP  0.020
 19F  plan-2  CAX  0.020
 19F  plan-2  CAJ  0.020
 19F  plan-2  CAH  0.020
 19F  plan-2  CAG  0.020
 19F  plan-2  CAI  0.020
 19F  plan-2  CAK  0.020
 19F  plan-2  H28  0.020
 19F  plan-2  H29  0.020
 19F  plan-2  H30  0.020
 19F  plan-2  H31  0.020
 19F  plan-2  H32  0.020
 19F  plan-3  CAR  0.020
 19F  plan-3  CBA  0.020
 19F  plan-3  NAU  0.020
 19F  plan-3  CBE  0.020
 19F  plan-3  OAE  0.020
 19F  plan-3  NAT  0.020
 19F  plan-3  NBI  0.020
 19F  plan-3  CBF  0.020
 19F  plan-3  CAZ  0.020
 19F  plan-3  CAC  0.020
 19F  plan-3  NAS  0.020
 19F  plan-3  CBD  0.020
 19F  plan-3  CBH  0.020
 19F  plan-3  H12  0.020

