# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 10:48:40 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: 4-[[(1~{R})-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1F)C2=C(C)N(Cc3c(F)cccc3C(F)(F)F)C(=O)N(C[C@H](NCCCC(O)=O)c4ccccc4)C2=O
#
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
 F5O  F5O  '4-[[(1~{R})-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid'  ligand  74  45  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F5O
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
 F5O  CAA  C  C      0   0.428  -23.0333  23.1113  -11.9023
 F5O  CAB  C  CH2    0  -0.580  -21.9953  21.9704  -11.8684
 F5O  CAC  C  CH2    0  -0.458  -22.1100  20.8287  -12.8806
 F5O  CAD  C  CH2    0  -0.260  -23.1046  19.7274  -12.5270
 F5O  CAH  C  CH1    0  -0.184  -25.4497  19.4948  -11.8913
 F5O  CAI  C  CH2    0  -0.319  -25.4786  20.2123  -10.5250
 F5O  CAJ  C  CR6    0   0.165  -26.8310  19.4432  -12.5014
 F5O  CAK  C  CR16   0  -0.316  -27.3040  20.4597  -13.3284
 F5O  CAL  C  CR16   0  -0.239  -28.5884  20.4083  -13.8524
 F5O  CAM  C  CR16   0  -0.270  -29.4205  19.3337  -13.5644
 F5O  CAN  C  CR16   0  -0.236  -28.9566  18.3123  -12.7482
 F5O  CAO  C  CR16   0  -0.315  -27.6738  18.3710  -12.2192
 F5O  CAP  C  CR6    0   0.777  -27.5694  20.2500   -9.2739
 F5O  CAR  C  CR6    0   0.455  -28.0429  18.5116   -7.6549
 F5O  CAS  C  CR6    0  -0.253  -26.8810  17.8841   -7.9518
 F5O  CAT  C  CR6    0   0.607  -25.9674  18.4429   -8.9217
 F5O  CAX  C  CH3    0  -0.774  -28.9819  17.9901   -6.6184
 F5O  CAZ  C  CR6    0  -0.056  -30.6424  20.3604   -9.1168
 F5O  CBA  C  CR6    0   0.554  -30.8476  19.2086   -9.8627
 F5O  CBB  C  CR16   0  -0.372  -31.7937  19.0966  -10.8628
 F5O  CBC  C  CR16   0  -0.237  -32.6024  20.1805  -11.1374
 F5O  CBD  C  CR16   0  -0.300  -32.4660  21.3431  -10.3961
 F5O  CBE  C  CR6    0  -0.240  -31.5085  21.4309   -9.3942
 F5O  CBF  C  CT     0   1.060  -31.4427  22.7058   -8.5996
 F5O  CBK  C  CR6    0  -0.197  -26.4679  16.6120   -7.3230
 F5O  CBL  C  CR6    0   0.477  -26.6159  15.4343   -8.0249
 F5O  CBM  C  CR6    0   0.247  -26.2515  14.1906   -7.5056
 F5O  CBN  C  CR16   0  -0.381  -25.7065  14.1550   -6.2270
 F5O  CBO  C  CR16   0  -0.245  -25.5415  15.3340   -5.5068
 F5O  CBP  C  CR16   0  -0.276  -25.9149  16.5528   -6.0434
 F5O  CBR  C  CH3    0  -0.437  -26.1191  11.8492   -7.8096
 F5O  FBG  F  F      0  -0.310  -30.3357  23.4150   -8.8592
 F5O  FBH  F  F      0  -0.296  -32.4778  23.5091   -8.8504
 F5O  FBI  F  F      0  -0.314  -31.4580  22.4707   -7.2784
 F5O  FBJ  F  F      0  -0.308  -30.1013  18.1220   -9.6112
 F5O  FBS  F  F      0  -0.300  -27.1385  15.4691   -9.2598
 F5O  NAG  N  NH1    0  -0.638  -24.4828  20.1303  -12.7582
 F5O  NAQ  N  NR6    0  -0.597  -28.3716  19.6785   -8.3040
 F5O  NAU  N  NR6    0  -0.599  -26.3779  19.6160   -9.5399
 F5O  OAE  O  OC    -1  -0.605  -22.7524  24.1188  -11.2287
 F5O  OAF  O  O      0  -0.596  -24.0763  22.9531  -12.5820
 F5O  OBQ  O  O2     0  -0.463  -26.4680  13.1299   -8.2974
 F5O  H1   H  HCH2   0   0.226  -21.0091  22.4324  -11.9700
 F5O  H2   H  HCH2   0   0.224  -22.0003  21.5491  -10.8551
 F5O  H3   H  HCH2   0   0.214  -22.3364  21.2191  -13.8773
 F5O  H4   H  HCH2   0   0.220  -21.1290  20.3535  -12.9624
 F5O  H5   H  HCH2   0   0.207  -22.8810  18.8388  -13.1294
 F5O  H6   H  HCH2   0   0.185  -22.9187  19.4294  -11.4832
 F5O  H7   H  HCH1   0   0.249  -25.1260  18.4626  -11.7316
 F5O  H8   H  HCH2   0   0.265  -24.4738  20.2204  -10.1040
 F5O  H9   H  HCH2   0   0.265  -25.7779  21.2465  -10.6741
 F5O  H10  H  HCR6   0   0.240  -26.6694  21.3033  -13.5698
 F5O  H11  H  HCR6   0   0.248  -28.9393  21.2086  -14.4918
 F5O  H12  H  HCR6   0   0.247  -30.4210  19.2922  -13.9756
 F5O  H13  H  HCR6   0   0.251  -29.5913  17.4638  -12.5271
 F5O  H14  H  HCR6   0   0.243  -27.3208  17.5593  -11.5926
 F5O  H15  H  HCH3   0   0.288  -28.6483  17.0233   -6.2552
 F5O  H16  H  HCH3   0   0.281  -29.0261  18.6652   -5.7618
 F5O  H17  H  HCH3   0   0.278  -29.9946  17.8701   -7.0003
 F5O  H18  H  HCH2   0   0.297  -29.3079  21.4370   -7.8040
 F5O  H19  H  HCH2   0   0.327  -30.0299  20.0270   -7.0990
 F5O  H20  H  HCR6   0   0.292  -31.8886  18.1674  -11.4086
 F5O  H21  H  HCR6   0   0.279  -33.3476  20.1185  -11.9180
 F5O  H22  H  HCR6   0   0.277  -33.1210  22.1749  -10.6092
 F5O  H23  H  HCR6   0   0.290  -25.4078  13.2165   -5.7800
 F5O  H24  H  HCR6   0   0.262  -25.1151  15.2884   -4.5137
 F5O  H25  H  HCR6   0   0.258  -25.7878  17.4678   -5.4802
 F5O  H26  H  HCH3   0   0.261  -26.3706  11.1425   -8.5963
 F5O  H27  H  HCH3   0   0.231  -25.0504  11.7721   -7.5944
 F5O  H28  H  HCH3   0   0.231  -26.6812  11.5890   -6.9090
 F5O  H29  H  HNH1   0   0.384  -24.5320  21.1483  -12.6916
 F5O  OAV  O  O      0  -0.452  -24.8897  17.9442   -9.1958
 F5O  CAY  C  CH2    0  -0.398  -29.5983  20.4139   -8.0180
 F5O  OAW  O  O      0  -0.468  -27.9114  21.2708   -9.8332

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
 F5O  CAL  CAM  aromatic  1.389  0.020  1.389
 F5O  CAL  CAK  aromatic  1.388  0.020  1.388
 F5O  OAF  CAA  deloc     1.255  0.020  1.255
 F5O  CAM  CAN  aromatic  1.387  0.020  1.387
 F5O  OAE  CAA  deloc     1.244  0.020  1.244
 F5O  CAA  CAB  single    1.543  0.020  1.543
 F5O  CAK  CAJ  aromatic  1.393  0.020  1.393
 F5O  CAC  CAB  single    1.530  0.020  1.530
 F5O  CAC  CAD  single    1.525  0.020  1.525
 F5O  CAN  CAO  aromatic  1.389  0.020  1.389
 F5O  NAG  CAD  single    1.454  0.020  1.454
 F5O  NAG  CAH  single    1.446  0.020  1.446
 F5O  CAJ  CAO  aromatic  1.393  0.020  1.393
 F5O  CAJ  CAH  single    1.511  0.020  1.511
 F5O  CAH  CAI  single    1.544  0.020  1.544
 F5O  CBC  CBB  aromatic  1.380  0.020  1.380
 F5O  CBC  CBD  aromatic  1.386  0.020  1.386
 F5O  CBB  CBA  aromatic  1.381  0.020  1.381
 F5O  CBD  CBE  aromatic  1.389  0.020  1.389
 F5O  CAI  NAU  single    1.461  0.020  1.461
 F5O  CBA  FBJ  single    1.342  0.020  1.342
 F5O  CBA  CAZ  aromatic  1.387  0.020  1.387
 F5O  OAW  CAP  double    1.213  0.020  1.213
 F5O  CBE  CAZ  aromatic  1.405  0.020  1.405
 F5O  CBE  CBF  single    1.504  0.020  1.504
 F5O  NAU  CAP  single    1.376  0.020  1.376
 F5O  NAU  CAT  single    1.388  0.020  1.388
 F5O  CAZ  CAY  single    1.517  0.020  1.517
 F5O  CAP  NAQ  single    1.382  0.020  1.382
 F5O  OAV  CAT  double    1.219  0.020  1.219
 F5O  FBS  CBL  single    1.341  0.020  1.341
 F5O  CAT  CAS  single    1.445  0.020  1.445
 F5O  FBH  CBF  single    1.334  0.020  1.334
 F5O  FBG  CBF  single    1.340  0.020  1.340
 F5O  CBF  FBI  single    1.342  0.020  1.342
 F5O  NAQ  CAY  single    1.459  0.020  1.459
 F5O  NAQ  CAR  single    1.375  0.020  1.375
 F5O  OBQ  CBR  single    1.414  0.020  1.414
 F5O  OBQ  CBM  single    1.341  0.020  1.341
 F5O  CAS  CAR  double    1.353  0.020  1.353
 F5O  CAS  CBK  single    1.478  0.020  1.478
 F5O  CBL  CBM  aromatic  1.396  0.020  1.396
 F5O  CBL  CBK  aromatic  1.379  0.020  1.379
 F5O  CAR  CAX  single    1.493  0.020  1.493
 F5O  CBM  CBN  aromatic  1.390  0.020  1.390
 F5O  CBK  CBP  aromatic  1.395  0.020  1.395
 F5O  CBN  CBO  aromatic  1.391  0.020  1.391
 F5O  CBP  CBO  aromatic  1.383  0.020  1.383
 F5O  CAB  H1   single    0.970  0.020  1.090
 F5O  CAB  H2   single    0.970  0.020  1.090
 F5O  CAC  H3   single    0.970  0.020  1.090
 F5O  CAC  H4   single    0.970  0.020  1.090
 F5O  CAD  H5   single    0.970  0.020  1.090
 F5O  CAD  H6   single    0.970  0.020  1.090
 F5O  CAH  H7   single    0.970  0.020  1.090
 F5O  CAI  H8   single    0.970  0.020  1.090
 F5O  CAI  H9   single    0.970  0.020  1.090
 F5O  CAK  H10  single    0.930  0.020  1.080
 F5O  CAL  H11  single    0.930  0.020  1.080
 F5O  CAM  H12  single    0.930  0.020  1.080
 F5O  CAN  H13  single    0.930  0.020  1.080
 F5O  CAO  H14  single    0.930  0.020  1.080
 F5O  CAX  H15  single    0.970  0.020  1.090
 F5O  CAX  H16  single    0.970  0.020  1.090
 F5O  CAX  H17  single    0.970  0.020  1.090
 F5O  CAY  H18  single    0.970  0.020  1.090
 F5O  CAY  H19  single    0.970  0.020  1.090
 F5O  CBB  H20  single    0.930  0.020  1.080
 F5O  CBC  H21  single    0.930  0.020  1.080
 F5O  CBD  H22  single    0.930  0.020  1.080
 F5O  CBN  H23  single    0.930  0.020  1.080
 F5O  CBO  H24  single    0.930  0.020  1.080
 F5O  CBP  H25  single    0.930  0.020  1.080
 F5O  CBR  H26  single    0.970  0.020  1.090
 F5O  CBR  H27  single    0.970  0.020  1.090
 F5O  CBR  H28  single    0.970  0.020  1.090
 F5O  NAG  H29  single    0.890  0.020  1.040

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
 F5O  OAF  CAA  OAE  125.66  3.000
 F5O  OAE  CAA  CAB  115.79  3.000
 F5O  OAF  CAA  CAB  118.55  3.000
 F5O  H2   CAB  H1   104.60  3.000
 F5O  H2   CAB  CAC  108.90  3.000
 F5O  H1   CAB  CAC  108.75  3.000
 F5O  H2   CAB  CAA  107.53  3.000
 F5O  H1   CAB  CAA  106.99  3.000
 F5O  CAC  CAB  CAA  119.13  3.000
 F5O  H4   CAC  H3   105.82  3.000
 F5O  H4   CAC  CAD  106.78  3.000
 F5O  H3   CAC  CAD  109.50  3.000
 F5O  H4   CAC  CAB  107.85  3.000
 F5O  H3   CAC  CAB  110.60  3.000
 F5O  CAD  CAC  CAB  115.74  3.000
 F5O  H6   CAD  H5   105.48  3.000
 F5O  H6   CAD  NAG  112.68  3.000
 F5O  H5   CAD  NAG  109.29  3.000
 F5O  H6   CAD  CAC  107.75  3.000
 F5O  H5   CAD  CAC  108.95  3.000
 F5O  NAG  CAD  CAC  112.40  3.000
 F5O  H7   CAH  NAG  107.73  3.000
 F5O  H7   CAH  CAJ  107.30  3.000
 F5O  NAG  CAH  CAJ  112.60  3.000
 F5O  H7   CAH  CAI  108.36  3.000
 F5O  CAJ  CAH  CAI  110.87  3.000
 F5O  NAG  CAH  CAI  109.81  3.000
 F5O  H9   CAI  H8   107.45  3.000
 F5O  H9   CAI  NAU  108.14  3.000
 F5O  H8   CAI  NAU  108.07  3.000
 F5O  H9   CAI  CAH  109.02  3.000
 F5O  H8   CAI  CAH  109.16  3.000
 F5O  NAU  CAI  CAH  114.75  3.000
 F5O  CAO  CAJ  CAK  118.46  3.000
 F5O  CAO  CAJ  CAH  119.85  3.000
 F5O  CAK  CAJ  CAH  121.68  3.000
 F5O  H10  CAK  CAL  119.14  3.000
 F5O  H10  CAK  CAJ  120.12  3.000
 F5O  CAL  CAK  CAJ  120.74  3.000
 F5O  H11  CAL  CAM  120.00  3.000
 F5O  H11  CAL  CAK  119.69  3.000
 F5O  CAM  CAL  CAK  120.30  3.000
 F5O  H12  CAM  CAN  120.28  3.000
 F5O  H12  CAM  CAL  120.30  3.000
 F5O  CAN  CAM  CAL  119.42  3.000
 F5O  H13  CAN  CAO  119.80  3.000
 F5O  H13  CAN  CAM  120.08  3.000
 F5O  CAO  CAN  CAM  120.12  3.000
 F5O  H14  CAO  CAN  119.28  3.000
 F5O  H14  CAO  CAJ  119.76  3.000
 F5O  CAN  CAO  CAJ  120.95  3.000
 F5O  OAW  CAP  NAU  122.87  3.000
 F5O  NAU  CAP  NAQ  116.61  3.000
 F5O  OAW  CAP  NAQ  120.51  3.000
 F5O  NAQ  CAR  CAX  118.29  3.000
 F5O  CAX  CAR  CAS  122.03  3.000
 F5O  NAQ  CAR  CAS  119.68  3.000
 F5O  CBK  CAS  CAT  116.21  3.000
 F5O  CBK  CAS  CAR  123.08  3.000
 F5O  CAT  CAS  CAR  120.71  3.000
 F5O  OAV  CAT  NAU  120.47  3.000
 F5O  OAV  CAT  CAS  123.50  3.000
 F5O  NAU  CAT  CAS  116.03  3.000
 F5O  H17  CAX  H16  107.80  3.000
 F5O  H17  CAX  H15  107.76  3.000
 F5O  H16  CAX  H15  107.51  3.000
 F5O  H17  CAX  CAR  112.33  3.000
 F5O  H16  CAX  CAR  110.75  3.000
 F5O  H15  CAX  CAR  110.50  3.000
 F5O  CBE  CAZ  CBA  115.80  3.000
 F5O  CBE  CAZ  CAY  122.73  3.000
 F5O  CBA  CAZ  CAY  121.37  3.000
 F5O  FBJ  CBA  CBB  116.81  3.000
 F5O  FBJ  CBA  CAZ  119.28  3.000
 F5O  CBB  CBA  CAZ  123.91  3.000
 F5O  H20  CBB  CBC  121.53  3.000
 F5O  H20  CBB  CBA  119.67  3.000
 F5O  CBC  CBB  CBA  118.80  3.000
 F5O  H21  CBC  CBD  120.16  3.000
 F5O  H21  CBC  CBB  120.17  3.000
 F5O  CBD  CBC  CBB  119.67  3.000
 F5O  H22  CBD  CBE  120.79  3.000
 F5O  H22  CBD  CBC  118.75  3.000
 F5O  CBE  CBD  CBC  120.46  3.000
 F5O  CBF  CBE  CBD  117.71  3.000
 F5O  CBF  CBE  CAZ  120.98  3.000
 F5O  CBD  CBE  CAZ  121.30  3.000
 F5O  FBI  CBF  FBH  106.36  3.000
 F5O  FBI  CBF  FBG  107.03  3.000
 F5O  FBH  CBF  FBG  106.61  3.000
 F5O  FBI  CBF  CBE  111.79  3.000
 F5O  FBG  CBF  CBE  112.49  3.000
 F5O  FBH  CBF  CBE  112.16  3.000
 F5O  CBP  CBK  CBL  118.24  3.000
 F5O  CBP  CBK  CAS  122.52  3.000
 F5O  CBL  CBK  CAS  119.24  3.000
 F5O  FBS  CBL  CBM  117.85  3.000
 F5O  CBM  CBL  CBK  122.91  3.000
 F5O  FBS  CBL  CBK  119.23  3.000
 F5O  OBQ  CBM  CBN  125.86  3.000
 F5O  CBN  CBM  CBL  117.85  3.000
 F5O  OBQ  CBM  CBL  116.28  3.000
 F5O  H23  CBN  CBO  119.25  3.000
 F5O  H23  CBN  CBM  120.70  3.000
 F5O  CBO  CBN  CBM  120.05  3.000
 F5O  H24  CBO  CBP  119.99  3.000
 F5O  H24  CBO  CBN  119.09  3.000
 F5O  CBP  CBO  CBN  120.92  3.000
 F5O  H25  CBP  CBO  120.77  3.000
 F5O  H25  CBP  CBK  119.21  3.000
 F5O  CBO  CBP  CBK  120.02  3.000
 F5O  H28  CBR  H27  108.90  3.000
 F5O  H28  CBR  H26  108.82  3.000
 F5O  H27  CBR  H26  108.84  3.000
 F5O  H28  CBR  OBQ  111.90  3.000
 F5O  H27  CBR  OBQ  111.90  3.000
 F5O  H26  CBR  OBQ  106.38  3.000
 F5O  H29  NAG  CAH  111.52  3.000
 F5O  H29  NAG  CAD  108.15  3.000
 F5O  CAH  NAG  CAD  114.63  3.000
 F5O  CAY  NAQ  CAR  122.43  3.000
 F5O  CAR  NAQ  CAP  122.91  3.000
 F5O  CAY  NAQ  CAP  114.66  3.000
 F5O  CAT  NAU  CAP  124.02  3.000
 F5O  CAT  NAU  CAI  117.59  3.000
 F5O  CAP  NAU  CAI  118.39  3.000
 F5O  CBR  OBQ  CBM  118.22  3.000
 F5O  H19  CAY  H18  105.98  3.000
 F5O  H19  CAY  NAQ  108.69  3.000
 F5O  H18  CAY  NAQ  106.81  3.000
 F5O  H19  CAY  CAZ  109.07  3.000
 F5O  H18  CAY  CAZ  111.13  3.000
 F5O  NAQ  CAY  CAZ  114.78  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
 F5O  CONST_01  CAM  CAL  CAK  CAJ     0.00   0.0  0
 F5O  CONST_02  CAM  CAN  CAO  CAJ     0.00   0.0  0
 F5O  CONST_03  CAN  CAM  CAL  CAK     0.00   0.0  0
 F5O  CONST_04  CAN  CAO  CAJ  CAK     0.00   0.0  0
 F5O  CONST_05  CAO  CAN  CAM  CAL     0.00   0.0  0
 F5O  CONST_06  CAO  CAJ  CAK  CAL     0.00   0.0  0
 F5O  CONST_07  CBC  CBB  CBA  CAZ     0.00   0.0  0
 F5O  CONST_08  CBC  CBD  CBE  CAZ     0.00   0.0  0
 F5O  CONST_09  CBD  CBC  CBB  CBA     0.00   0.0  0
 F5O  CONST_10  CBD  CBE  CAZ  CBA     0.00   0.0  0
 F5O  CONST_11  CBE  CBD  CBC  CBB     0.00   0.0  0
 F5O  CONST_12  CBE  CAZ  CBA  CBB     0.00   0.0  0
 F5O  CONST_13  CBN  CBM  CBL  CBK     0.00   0.0  0
 F5O  CONST_14  CBN  CBO  CBP  CBK     0.00   0.0  0
 F5O  CONST_15  CBO  CBN  CBM  CBL     0.00   0.0  0
 F5O  CONST_16  CBO  CBP  CBK  CBL     0.00   0.0  0
 F5O  CONST_17  CBP  CBK  CBL  CBM     0.00   0.0  0
 F5O  CONST_18  CBP  CBO  CBN  CBM     0.00   0.0  0
 F5O  CONST_19  CBM  CBL  CBK  CAS   180.00   0.0  0
 F5O  CONST_20  CBO  CBP  CBK  CAS   180.00   0.0  0
 F5O  CONST_21  CAS  CAT  NAU  CAP     0.00   0.0  0
 F5O  CONST_22  NAU  CAP  NAQ  CAR     0.00   0.0  0
 F5O  CONST_23  NAQ  CAP  NAU  CAT     0.00   0.0  0
 F5O  CONST_24  CAL  CAK  CAJ  CAH   180.00   0.0  0
 F5O  CONST_25  CAN  CAO  CAJ  CAH   180.00   0.0  0
 F5O  CONST_26  FBS  CBL  CBK  CAS     0.00   0.0  0
 F5O  CONST_27  CBB  CBA  CAZ  CAY   180.00   0.0  0
 F5O  CONST_28  CBD  CBE  CAZ  CAY   180.00   0.0  0
 F5O  CONST_29  CBF  CBE  CAZ  CBA   180.00   0.0  0
 F5O  CONST_30  FBJ  CBA  CBB  CBC   180.00   0.0  0
 F5O  CONST_31  CBF  CBE  CBD  CBC   180.00   0.0  0
 F5O  CONST_32  FBJ  CBA  CAZ  CBE   180.00   0.0  0
 F5O  CONST_33  OBQ  CBM  CBL  CBK   180.00   0.0  0
 F5O  CONST_34  FBS  CBL  CBM  CBN   180.00   0.0  0
 F5O  CONST_35  OBQ  CBM  CBN  CBO   180.00   0.0  0
 F5O  CONST_36  FBS  CBL  CBK  CBP   180.00   0.0  0
 F5O  CONST_37  NAQ  CAP  NAU  CAI   180.00   0.0  0
 F5O  CONST_38  CAS  CAT  NAU  CAI   180.00   0.0  0
 F5O  CONST_39  OAV  CAT  NAU  CAP   180.00   0.0  0
 F5O  CONST_40  OAW  CAP  NAQ  CAR   180.00   0.0  0
 F5O  CONST_41  OAW  CAP  NAU  CAT   180.00   0.0  0
 F5O  CONST_42  NAU  CAP  NAQ  CAY   180.00   0.0  0
 F5O  CONST_43  H11  CAL  CAK  CAJ   180.00   0.0  0
 F5O  CONST_44  H13  CAN  CAO  CAJ   180.00   0.0  0
 F5O  CONST_45  H12  CAM  CAL  CAK   180.00   0.0  0
 F5O  CONST_46  H14  CAO  CAJ  CAK   180.00   0.0  0
 F5O  CONST_47  H10  CAK  CAL  CAM   180.00   0.0  0
 F5O  CONST_48  H25  CBP  CBK  CAS     0.00   0.0  0
 F5O  CONST_49  H20  CBB  CBA  CAZ   180.00   0.0  0
 F5O  CONST_50  H22  CBD  CBE  CAZ   180.00   0.0  0
 F5O  CONST_51  H21  CBC  CBB  CBA   180.00   0.0  0
 F5O  CONST_52  H24  CBO  CBP  CBK   180.00   0.0  0
 F5O  CONST_53  H23  CBN  CBM  CBL   180.00   0.0  0
 F5O  CONST_54  OAW  CAP  NAU  CAI     0.00   0.0  0
 F5O  CONST_55  OAV  CAT  NAU  CAI     0.00   0.0  0
 F5O  CONST_56  OAW  CAP  NAQ  CAY     0.00   0.0  0
 F5O  Var_01    CBL  CBK  CAS  CAR   101.75  30.0  2
 F5O  Var_02    CAZ  CAY  NAQ  CAP    70.97  30.0  3
 F5O  Var_03    NAQ  CAY  CAZ  CBA    37.16  30.0  2
 F5O  Var_04    CAP  NAU  CAI  CAH  -104.68  30.0  3
 F5O  Var_05    FBH  CBF  CBE  CAZ  -169.34  30.0  2
 F5O  Var_06    H15  CAX  CAR  CAS    -6.33  30.0  3
 F5O  Var_07    H26  CBR  OBQ  CBM  -179.88  30.0  3
 F5O  Var_08    CAD  CAC  CAB  CAA   -81.88  30.0  2
 F5O  Var_09    NAG  CAD  CAC  CAB    76.39  30.0  3
 F5O  Var_10    OAF  CAA  CAB  CAC    13.12  30.0  2
 F5O  Var_11    CAH  NAG  CAD  CAC  -150.79  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
 F5O  chir_01  CAH  NAG  CAJ  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
 F5O  plan-1  CAH  0.020
 F5O  plan-1  CAJ  0.020
 F5O  plan-1  CAK  0.020
 F5O  plan-1  CAL  0.020
 F5O  plan-1  CAM  0.020
 F5O  plan-1  CAN  0.020
 F5O  plan-1  CAO  0.020
 F5O  plan-1  H10  0.020
 F5O  plan-1  H11  0.020
 F5O  plan-1  H12  0.020
 F5O  plan-1  H13  0.020
 F5O  plan-1  H14  0.020
 F5O  plan-2  CAZ  0.020
 F5O  plan-2  CBA  0.020
 F5O  plan-2  CBB  0.020
 F5O  plan-2  CBC  0.020
 F5O  plan-2  CBD  0.020
 F5O  plan-2  CBE  0.020
 F5O  plan-2  CBF  0.020
 F5O  plan-2  FBJ  0.020
 F5O  plan-2  H20  0.020
 F5O  plan-2  H21  0.020
 F5O  plan-2  H22  0.020
 F5O  plan-2  CAY  0.020
 F5O  plan-3  CAS  0.020
 F5O  plan-3  CBK  0.020
 F5O  plan-3  CBL  0.020
 F5O  plan-3  CBM  0.020
 F5O  plan-3  CBN  0.020
 F5O  plan-3  CBO  0.020
 F5O  plan-3  CBP  0.020
 F5O  plan-3  FBS  0.020
 F5O  plan-3  OBQ  0.020
 F5O  plan-3  H23  0.020
 F5O  plan-3  H24  0.020
 F5O  plan-3  H25  0.020
 F5O  plan-4  CAI  0.020
 F5O  plan-4  CAP  0.020
 F5O  plan-4  CAR  0.020
 F5O  plan-4  CAS  0.020
 F5O  plan-4  CAT  0.020
 F5O  plan-4  CAX  0.020
 F5O  plan-4  CBK  0.020
 F5O  plan-4  NAQ  0.020
 F5O  plan-4  NAU  0.020
 F5O  plan-4  OAV  0.020
 F5O  plan-4  CAY  0.020
 F5O  plan-4  OAW  0.020
 F5O  plan-5  CAA  0.020
 F5O  plan-5  CAB  0.020
 F5O  plan-5  OAE  0.020
 F5O  plan-5  OAF  0.020

