# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 03:17:17 2022
#   Inital geometry file: a 270 line input string
#   Ligand name: (7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)CO[P](O)(=O)OCCN
#
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
 RXY  RXY  '(7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate'  ligand  122  49  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RXY
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
 RXY  CBE   C  CH3    0  -0.676  -26.1843  48.0304  43.2449
 RXY  CBF   C  CH2    0  -0.423  -26.7642  46.6293  43.1027
 RXY  CBG   C  CH2    0  -0.412  -25.9868  45.7399  42.1353
 RXY  CBH   C  CH2    0  -0.429  -26.0990  46.1545  40.6723
 RXY  CBI   C  CH2    0  -0.419  -25.2781  45.2587  39.7527
 RXY  CBJ   C  CH2    0  -0.426  -25.4193  45.5381  38.2583
 RXY  CBK   C  CH2    0  -0.445  -24.9776  46.9383  37.8170
 RXY  CBL   C  CH2    0  -0.496  -26.1097  47.9678  37.7509
 RXY  CBM   C  C1     0  -0.200  -25.6091  49.3128  37.3257
 RXY  CBN   C  C1     0  -0.218  -25.7965  50.4830  37.9353
 RXY  CBO   C  CH2    0  -0.489  -26.5732  50.7477  39.1881
 RXY  CBP   C  CH2    0  -0.422  -25.6747  51.0347  40.3922
 RXY  CBQ   C  CH2    0  -0.417  -26.4630  51.4472  41.6290
 RXY  CBR   C  CH2    0  -0.422  -25.5877  51.6543  42.8574
 RXY  CBS   C  CH2    0  -0.416  -26.3846  51.9932  44.1119
 RXY  CBT   C  CH2    0  -0.431  -25.4997  52.1197  45.3449
 RXY  CBU   C  CH2    0  -0.550  -26.2941  52.4985  46.5997
 RXY  CBV   C  C      0   0.573  -25.4842  52.3798  47.8630
 RXY  OBY   O  O      0  -0.438  -25.8200  51.7852  48.8561
 RXY  OBW   O  O2     0  -0.462  -24.3108  52.9982  47.7412
 RXY  CAW   C  CH1    0  -0.044  -23.2559  52.7822  48.6850
 RXY  CAX   C  CH2    0  -0.205  -23.4554  53.5861  49.9672
 RXY  OAY   O  O2     0  -0.610  -22.3093  53.4445  50.7737
 RXY  PAZ   P  P      0   1.359  -21.1033  54.5758  50.7900
 RXY  OBX   O  OP    -1  -0.793  -21.7050  55.9438  50.8782
 RXY  OAB   O  O      0  -0.771  -20.1193  54.0515  51.7808
 RXY  OBA   O  O2     0  -0.631  -20.4311  54.3773  49.3002
 RXY  CBB   C  CH2    0  -0.158  -20.6556  55.2987  48.2474
 RXY  CBC   C  CH2    0  -0.330  -20.0517  54.7274  46.9766
 RXY  NBD   N  NH2    0  -0.801  -20.2549  55.6562  45.8764
 RXY  CAV   C  CH2    0  -0.232  -22.9788  51.2870  48.9278
 RXY  OAU   O  O2     0  -0.441  -21.5794  51.0155  48.9520
 RXY  CAT   C  C      0   0.574  -20.8654  50.8895  47.8285
 RXY  OAA   O  O      0  -0.427  -19.6824  50.6983  47.9408
 RXY  CAS   C  CH2    0  -0.665  -21.5752  50.9706  46.4996
 RXY  CAR   C  CH2    0  -0.419  -20.6367  50.9866  45.3036
 RXY  CAQ   C  CH2    0  -0.430  -21.4097  51.2515  44.0169
 RXY  CAP   C  CH2    0  -0.439  -20.5523  51.1729  42.7596
 RXY  CAO   C  CH2    0  -0.426  -19.4280  52.2034  42.7101
 RXY  CAN   C  CH2    0  -0.427  -18.7084  52.2521  41.3652
 RXY  CAM   C  CH2    0  -0.496  -17.9299  50.9725  41.0396
 RXY  CAL   C  C1     0  -0.206  -17.2566  51.0461  39.7036
 RXY  CAK   C  C1     0  -0.218  -17.6779  50.4678  38.5785
 RXY  CAJ   C  CH2    0  -0.501  -18.9156  49.6329  38.4311
 RXY  CAI   C  CH2    0  -0.427  -20.1216  50.4839  38.0142
 RXY  CAH   C  CH2    0  -0.427  -21.4558  49.7402  37.9320
 RXY  CAG   C  CH2    0  -0.435  -22.2114  49.5738  39.2513
 RXY  CAF   C  CH2    0  -0.431  -21.6878  48.5229  40.2229
 RXY  CAE   C  CH3    0  -0.682  -22.6422  48.3033  41.3896
 RXY  H1    H  HCH3   0   0.228  -26.7502  48.6271  43.9622
 RXY  H2    H  HCH3   0   0.216  -25.1494  47.9934  43.5922
 RXY  H3    H  HCH3   0   0.227  -26.1909  48.5747  42.2997
 RXY  H4    H  HCH2   0   0.208  -27.8073  46.6933  42.7778
 RXY  H5    H  HCH2   0   0.218  -26.7840  46.1518  44.0861
 RXY  H6    H  HCH2   0   0.215  -26.3376  44.7077  42.2349
 RXY  H7    H  HCH2   0   0.204  -24.9307  45.7299  42.4296
 RXY  H9    H  HCH2   0   0.219  -25.7758  47.1935  40.5562
 RXY  H8    H  HCH2   0   0.207  -27.1517  46.1284  40.3678
 RXY  H10   H  HCH2   0   0.213  -25.5543  44.2152  39.9379
 RXY  H11   H  HCH2   0   0.207  -24.2208  45.3423  40.0299
 RXY  H13   H  HCH2   0   0.211  -26.4559  45.3676  37.9475
 RXY  H12   H  HCH2   0   0.225  -24.8247  44.7925  37.7244
 RXY  H15   H  HCH2   0   0.230  -24.1889  47.3018  38.4848
 RXY  H14   H  HCH2   0   0.224  -24.5190  46.8806  36.8256
 RXY  H17   H  HCH2   0   0.228  -26.8511  47.6094  37.0272
 RXY  H16   H  HCH2   0   0.238  -26.6263  48.0281  38.7092
 RXY  H18   H  H      0   0.223  -25.0056  49.3119  36.4203
 RXY  H19   H  H      0   0.224  -25.3224  51.3567  37.4953
 RXY  H21   H  HCH2   0   0.226  -27.2241  51.6127  39.0208
 RXY  H20   H  HCH2   0   0.227  -27.2360  49.9127  39.4271
 RXY  H23   H  HCH2   0   0.222  -25.0850  50.1396  40.6151
 RXY  H22   H  HCH2   0   0.214  -24.9517  51.8177  40.1399
 RXY  H25   H  HCH2   0   0.215  -27.0203  52.3654  41.4145
 RXY  H24   H  HCH2   0   0.208  -27.2157  50.6817  41.8467
 RXY  H26   H  HCH2   0   0.217  -25.0011  50.7465  43.0389
 RXY  H27   H  HCH2   0   0.213  -24.8607  52.4501  42.6613
 RXY  H28   H  HCH2   0   0.216  -26.9371  52.9256  43.9549
 RXY  H29   H  HCH2   0   0.216  -27.1371  51.2161  44.2834
 RXY  H31   H  HCH2   0   0.227  -24.9826  51.1681  45.5067
 RXY  H30   H  HCH2   0   0.231  -24.7239  52.8660  45.1596
 RXY  H32   H  HCH2   0   0.273  -26.6583  53.5268  46.5090
 RXY  H33   H  HCH2   0   0.259  -27.1717  51.8597  46.7051
 RXY  H34   H  HCH1   0   0.281  -22.3953  53.2035  48.1669
 RXY  H35   H  HCH2   0   0.232  -23.6604  54.6315  49.7151
 RXY  H36   H  HCH2   0   0.237  -24.3121  53.2053  50.5272
 RXY  H39   H  HCH2   0   0.200  -21.7260  55.4821  48.0903
 RXY  H38   H  HCH2   0   0.218  -20.1945  56.2672  48.4655
 RXY  H41   H  HCH2   0   0.206  -20.4738  53.7285  46.7937
 RXY  H40   H  HCH2   0   0.224  -18.9774  54.5895  47.1207
 RXY  H42   H  HNH2   0   0.351  -19.7719  55.3158  45.0553
 RXY  H44   H  HNH2   0   0.341  -21.2362  55.6753  45.6272
 RXY  H46   H  HCH2   0   0.261  -23.4692  50.6652  48.1767
 RXY  H45   H  HCH2   0   0.283  -23.3452  50.9678  49.9016
 RXY  H47   H  HCH2   0   0.283  -22.2083  51.8602  46.4606
 RXY  H48   H  HCH2   0   0.295  -22.2670  50.1244  46.4175
 RXY  H49   H  HCH2   0   0.229  -20.1043  50.0350  45.2284
 RXY  H50   H  HCH2   0   0.234  -19.8783  51.7592  45.4465
 RXY  H51   H  HCH2   0   0.213  -21.8794  52.2400  44.0771
 RXY  H52   H  HCH2   0   0.226  -22.2317  50.5318  43.9349
 RXY  H54   H  HCH2   0   0.224  -21.1964  51.3100  41.8840
 RXY  H53   H  HCH2   0   0.217  -20.1424  50.1616  42.6758
 RXY  H55   H  HCH2   0   0.216  -18.6970  52.0053  43.5003
 RXY  H56   H  HCH2   0   0.219  -19.8460  53.1927  42.9269
 RXY  H57   H  HCH2   0   0.224  -18.0206  53.1024  41.3512
 RXY  H58   H  HCH2   0   0.220  -19.4394  52.4375  40.5719
 RXY  H60   H  HCH2   0   0.235  -18.6024  50.1136  41.0805
 RXY  H59   H  HCH2   0   0.226  -17.1795  50.8132  41.8209
 RXY  H61   H  H      0   0.226  -16.3659  51.6669  39.6559
 RXY  H62   H  H      0   0.226  -17.1105  50.6487  37.6699
 RXY  H63   H  HCH2   0   0.228  -18.7526  48.8599  37.6749
 RXY  H64   H  HCH2   0   0.236  -19.1346  49.1080  39.3605
 RXY  H66   H  HCH2   0   0.222  -20.2225  51.3236  38.7085
 RXY  H65   H  HCH2   0   0.221  -19.8990  50.9307  37.0407
 RXY  H68   H  HCH2   0   0.222  -22.1083  50.2966  37.2529
 RXY  H67   H  HCH2   0   0.208  -21.3106  48.7602  37.4634
 RXY  H69   H  HCH2   0   0.211  -22.2615  50.5429  39.7625
 RXY  H70   H  HCH2   0   0.230  -23.2481  49.3191  39.0128
 RXY  H71   H  HCH2   0   0.209  -21.5394  47.5785  39.6897
 RXY  H72   H  HCH2   0   0.221  -20.7098  48.8094  40.6168
 RXY  H203  H  HCH3   0   0.225  -22.2604  47.5599  42.0904
 RXY  H73   H  HCH3   0   0.225  -22.8067  49.2291  41.9454
 RXY  H74   H  HCH3   0   0.227  -23.6178  47.9596  41.0389

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
 RXY  CBJ  CBK   single  1.533  0.020  1.533
 RXY  CBJ  CBI   single  1.527  0.020  1.527
 RXY  CBK  CBL   single  1.532  0.020  1.532
 RXY  CBI  CBH   single  1.524  0.020  1.524
 RXY  CBL  CBM   single  1.497  0.020  1.497
 RXY  CBM  CBN   double  1.333  0.020  1.333
 RXY  CAK  CAJ   single  1.500  0.020  1.500
 RXY  CAK  CAL   double  1.333  0.020  1.333
 RXY  CAI  CAJ   single  1.534  0.020  1.534
 RXY  CAI  CAH   single  1.530  0.020  1.530
 RXY  CAL  CAM   single  1.498  0.020  1.498
 RXY  CBN  CBO   single  1.498  0.020  1.498
 RXY  CAH  CAG   single  1.529  0.020  1.529
 RXY  CBH  CBG   single  1.525  0.020  1.525
 RXY  CAG  CAF   single  1.524  0.020  1.524
 RXY  CBG  CBF   single  1.527  0.020  1.527
 RXY  CBO  CBP   single  1.529  0.020  1.529
 RXY  CAM  CAN   single  1.533  0.020  1.533
 RXY  CAN  CAO   single  1.526  0.020  1.526
 RXY  CBP  CBQ   single  1.524  0.020  1.524
 RXY  CAF  CAE   single  1.523  0.020  1.523
 RXY  CBF  CBE   single  1.523  0.020  1.523
 RXY  CAO  CAP   single  1.526  0.020  1.526
 RXY  CAP  CAQ   single  1.524  0.020  1.524
 RXY  CBQ  CBR   single  1.523  0.020  1.523
 RXY  CAQ  CAR   single  1.524  0.020  1.524
 RXY  CBR  CBS   single  1.524  0.020  1.524
 RXY  CAR  CAS   single  1.520  0.020  1.520
 RXY  CBS  CBT   single  1.523  0.020  1.523
 RXY  CAS  CAT   single  1.509  0.020  1.509
 RXY  CBT  CBU   single  1.533  0.020  1.533
 RXY  CAT  OAA   double  1.204  0.020  1.204
 RXY  CAT  OAU   single  1.337  0.020  1.337
 RXY  CBU  CBV   single  1.505  0.020  1.505
 RXY  OAU  CAV   single  1.426  0.020  1.426
 RXY  CAV  CAW   single  1.540  0.020  1.540
 RXY  CBV  OBY   double  1.205  0.020  1.205
 RXY  CBV  OBW   single  1.332  0.020  1.332
 RXY  OBW  CAW   single  1.432  0.020  1.432
 RXY  CAW  CAX   single  1.526  0.020  1.526
 RXY  CAX  OAY   single  1.409  0.020  1.409
 RXY  OAY  PAZ   single  1.654  0.020  1.654
 RXY  OBA  PAZ   single  1.646  0.020  1.646
 RXY  OBA  CBB   single  1.417  0.020  1.417
 RXY  CBC  NBD   single  1.454  0.020  1.454
 RXY  CBC  CBB   single  1.519  0.020  1.519
 RXY  PAZ  OAB   deloc   1.492  0.020  1.492
 RXY  PAZ  OBX   deloc   1.497  0.020  1.497
 RXY  CBE  H1    single  0.970  0.020  1.090
 RXY  CBE  H2    single  0.970  0.020  1.090
 RXY  CBE  H3    single  0.970  0.020  1.090
 RXY  CBF  H4    single  0.970  0.020  1.090
 RXY  CBF  H5    single  0.970  0.020  1.090
 RXY  CBG  H6    single  0.970  0.020  1.090
 RXY  CBG  H7    single  0.970  0.020  1.090
 RXY  CBH  H9    single  0.970  0.020  1.090
 RXY  CBH  H8    single  0.970  0.020  1.090
 RXY  CBI  H10   single  0.970  0.020  1.090
 RXY  CBI  H11   single  0.970  0.020  1.090
 RXY  CBJ  H13   single  0.970  0.020  1.090
 RXY  CBJ  H12   single  0.970  0.020  1.090
 RXY  CBK  H15   single  0.970  0.020  1.090
 RXY  CBK  H14   single  0.970  0.020  1.090
 RXY  CBL  H17   single  0.970  0.020  1.090
 RXY  CBL  H16   single  0.970  0.020  1.090
 RXY  CBM  H18   single  0.930  0.020  1.080
 RXY  CBN  H19   single  0.930  0.020  1.080
 RXY  CBO  H21   single  0.970  0.020  1.090
 RXY  CBO  H20   single  0.970  0.020  1.090
 RXY  CBP  H23   single  0.970  0.020  1.090
 RXY  CBP  H22   single  0.970  0.020  1.090
 RXY  CBQ  H25   single  0.970  0.020  1.090
 RXY  CBQ  H24   single  0.970  0.020  1.090
 RXY  CBR  H26   single  0.970  0.020  1.090
 RXY  CBR  H27   single  0.970  0.020  1.090
 RXY  CBS  H28   single  0.970  0.020  1.090
 RXY  CBS  H29   single  0.970  0.020  1.090
 RXY  CBT  H31   single  0.970  0.020  1.090
 RXY  CBT  H30   single  0.970  0.020  1.090
 RXY  CBU  H32   single  0.970  0.020  1.090
 RXY  CBU  H33   single  0.970  0.020  1.090
 RXY  CAW  H34   single  0.970  0.020  1.090
 RXY  CAX  H35   single  0.970  0.020  1.090
 RXY  CAX  H36   single  0.970  0.020  1.090
 RXY  CBB  H39   single  0.970  0.020  1.090
 RXY  CBB  H38   single  0.970  0.020  1.090
 RXY  CBC  H41   single  0.970  0.020  1.090
 RXY  CBC  H40   single  0.970  0.020  1.090
 RXY  NBD  H42   single  0.890  0.020  1.040
 RXY  NBD  H44   single  0.890  0.020  1.040
 RXY  CAV  H46   single  0.970  0.020  1.090
 RXY  CAV  H45   single  0.970  0.020  1.090
 RXY  CAS  H47   single  0.970  0.020  1.090
 RXY  CAS  H48   single  0.970  0.020  1.090
 RXY  CAR  H49   single  0.970  0.020  1.090
 RXY  CAR  H50   single  0.970  0.020  1.090
 RXY  CAQ  H51   single  0.970  0.020  1.090
 RXY  CAQ  H52   single  0.970  0.020  1.090
 RXY  CAP  H54   single  0.970  0.020  1.090
 RXY  CAP  H53   single  0.970  0.020  1.090
 RXY  CAO  H55   single  0.970  0.020  1.090
 RXY  CAO  H56   single  0.970  0.020  1.090
 RXY  CAN  H57   single  0.970  0.020  1.090
 RXY  CAN  H58   single  0.970  0.020  1.090
 RXY  CAM  H60   single  0.970  0.020  1.090
 RXY  CAM  H59   single  0.970  0.020  1.090
 RXY  CAL  H61   single  0.930  0.020  1.080
 RXY  CAK  H62   single  0.930  0.020  1.080
 RXY  CAJ  H63   single  0.970  0.020  1.090
 RXY  CAJ  H64   single  0.970  0.020  1.090
 RXY  CAI  H66   single  0.970  0.020  1.090
 RXY  CAI  H65   single  0.970  0.020  1.090
 RXY  CAH  H68   single  0.970  0.020  1.090
 RXY  CAH  H67   single  0.970  0.020  1.090
 RXY  CAG  H69   single  0.970  0.020  1.090
 RXY  CAG  H70   single  0.970  0.020  1.090
 RXY  CAF  H71   single  0.970  0.020  1.090
 RXY  CAF  H72   single  0.970  0.020  1.090
 RXY  CAE  H203  single  0.970  0.020  1.090
 RXY  CAE  H73   single  0.970  0.020  1.090
 RXY  CAE  H74   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
 RXY  H3    CBE  H2    107.34  3.000
 RXY  H3    CBE  H1    107.07  3.000
 RXY  H2    CBE  H1    107.51  3.000
 RXY  H3    CBE  CBF   112.08  3.000
 RXY  H2    CBE  CBF   111.06  3.000
 RXY  H1    CBE  CBF   111.53  3.000
 RXY  H5    CBF  H4    105.98  3.000
 RXY  H5    CBF  CBG   108.95  3.000
 RXY  H4    CBF  CBG   109.34  3.000
 RXY  H5    CBF  CBE   108.95  3.000
 RXY  H4    CBF  CBE   109.68  3.000
 RXY  CBG   CBF  CBE   113.65  3.000
 RXY  H7    CBG  H6    106.00  3.000
 RXY  H7    CBG  CBH   109.33  3.000
 RXY  H6    CBG  CBH   108.67  3.000
 RXY  H7    CBG  CBF   109.01  3.000
 RXY  H6    CBG  CBF   109.17  3.000
 RXY  CBH   CBG  CBF   114.34  3.000
 RXY  H8    CBH  H9    106.07  3.000
 RXY  H8    CBH  CBI   109.62  3.000
 RXY  H9    CBH  CBI   109.57  3.000
 RXY  H8    CBH  CBG   109.31  3.000
 RXY  H9    CBH  CBG   109.77  3.000
 RXY  CBI   CBH  CBG   112.30  3.000
 RXY  H11   CBI  H10   105.86  3.000
 RXY  H11   CBI  CBJ   108.83  3.000
 RXY  H10   CBI  CBJ   108.46  3.000
 RXY  H11   CBI  CBH   108.79  3.000
 RXY  H10   CBI  CBH   108.80  3.000
 RXY  CBJ   CBI  CBH   115.67  3.000
 RXY  H12   CBJ  H13   105.66  3.000
 RXY  H12   CBJ  CBK   109.01  3.000
 RXY  H13   CBJ  CBK   109.46  3.000
 RXY  H12   CBJ  CBI   107.64  3.000
 RXY  H13   CBJ  CBI   109.67  3.000
 RXY  CBK   CBJ  CBI   114.98  3.000
 RXY  H14   CBK  H15   105.55  3.000
 RXY  H14   CBK  CBL   107.83  3.000
 RXY  H15   CBK  CBL   109.59  3.000
 RXY  H14   CBK  CBJ   109.49  3.000
 RXY  H15   CBK  CBJ   109.57  3.000
 RXY  CBL   CBK  CBJ   114.42  3.000
 RXY  H16   CBL  H17   106.13  3.000
 RXY  H16   CBL  CBM   111.01  3.000
 RXY  H17   CBL  CBM   109.41  3.000
 RXY  H16   CBL  CBK   110.45  3.000
 RXY  H17   CBL  CBK   107.97  3.000
 RXY  CBM   CBL  CBK   111.66  3.000
 RXY  H18   CBM  CBN   117.35  3.000
 RXY  H18   CBM  CBL   114.91  3.000
 RXY  CBN   CBM  CBL   127.74  3.000
 RXY  H19   CBN  CBO   115.01  3.000
 RXY  H19   CBN  CBM   117.34  3.000
 RXY  CBO   CBN  CBM   127.65  3.000
 RXY  H20   CBO  H21   106.04  3.000
 RXY  H20   CBO  CBP   109.12  3.000
 RXY  H21   CBO  CBP   108.74  3.000
 RXY  H20   CBO  CBN   111.25  3.000
 RXY  H21   CBO  CBN   108.66  3.000
 RXY  CBP   CBO  CBN   112.77  3.000
 RXY  H22   CBP  H23   106.01  3.000
 RXY  H22   CBP  CBQ   109.57  3.000
 RXY  H23   CBP  CBQ   109.56  3.000
 RXY  H22   CBP  CBO   109.91  3.000
 RXY  H23   CBP  CBO   108.86  3.000
 RXY  CBQ   CBP  CBO   112.70  3.000
 RXY  H24   CBQ  H25   105.97  3.000
 RXY  H24   CBQ  CBR   109.26  3.000
 RXY  H25   CBQ  CBR   109.66  3.000
 RXY  H24   CBQ  CBP   109.13  3.000
 RXY  H25   CBQ  CBP   109.35  3.000
 RXY  CBR   CBQ  CBP   113.22  3.000
 RXY  H27   CBR  H26   106.03  3.000
 RXY  H27   CBR  CBS   109.44  3.000
 RXY  H26   CBR  CBS   109.13  3.000
 RXY  H27   CBR  CBQ   109.63  3.000
 RXY  H26   CBR  CBQ   109.18  3.000
 RXY  CBS   CBR  CBQ   113.18  3.000
 RXY  H29   CBS  H28   106.26  3.000
 RXY  H29   CBS  CBT   109.35  3.000
 RXY  H28   CBS  CBT   109.79  3.000
 RXY  H29   CBS  CBR   109.29  3.000
 RXY  H28   CBS  CBR   109.57  3.000
 RXY  CBT   CBS  CBR   112.39  3.000
 RXY  H30   CBT  H31   106.46  3.000
 RXY  H30   CBT  CBU   109.76  3.000
 RXY  H31   CBT  CBU   109.79  3.000
 RXY  H30   CBT  CBS   109.40  3.000
 RXY  H31   CBT  CBS   108.78  3.000
 RXY  CBU   CBT  CBS   112.47  3.000
 RXY  H33   CBU  H32   106.89  3.000
 RXY  H33   CBU  CBV   107.79  3.000
 RXY  H32   CBU  CBV   108.82  3.000
 RXY  H33   CBU  CBT   110.58  3.000
 RXY  H32   CBU  CBT   109.68  3.000
 RXY  CBV   CBU  CBT   112.88  3.000
 RXY  OBW   CBV  OBY   123.35  3.000
 RXY  OBW   CBV  CBU   111.14  3.000
 RXY  OBY   CBV  CBU   125.49  3.000
 RXY  CAW   OBW  CBV   121.24  3.000
 RXY  H34   CAW  CAV   107.96  3.000
 RXY  H34   CAW  CAX   107.40  3.000
 RXY  CAV   CAW  CAX   113.73  3.000
 RXY  H34   CAW  OBW   102.13  3.000
 RXY  CAX   CAW  OBW   112.20  3.000
 RXY  CAV   CAW  OBW   112.52  3.000
 RXY  H36   CAX  H35   107.71  3.000
 RXY  H36   CAX  OAY   108.04  3.000
 RXY  H35   CAX  OAY   112.35  3.000
 RXY  H36   CAX  CAW   110.47  3.000
 RXY  H35   CAX  CAW   109.51  3.000
 RXY  OAY   CAX  CAW   108.76  3.000
 RXY  PAZ   OAY  CAX   122.02  3.000
 RXY  OBA   PAZ  OAB   106.82  3.000
 RXY  OAB   PAZ  OBX   123.18  3.000
 RXY  OBA   PAZ  OBX   109.12  3.000
 RXY  OBX   PAZ  OAY   109.43  3.000
 RXY  OAB   PAZ  OAY   104.31  3.000
 RXY  OBA   PAZ  OAY   101.91  3.000
 RXY  CBB   OBA  PAZ   121.95  3.000
 RXY  H38   CBB  H39   106.95  3.000
 RXY  H38   CBB  CBC   109.40  3.000
 RXY  H39   CBB  CBC   109.32  3.000
 RXY  H38   CBB  OBA   111.14  3.000
 RXY  H39   CBB  OBA   111.69  3.000
 RXY  CBC   CBB  OBA   108.31  3.000
 RXY  H40   CBC  H41   106.54  3.000
 RXY  H40   CBC  NBD   108.53  3.000
 RXY  H41   CBC  NBD   113.62  3.000
 RXY  H40   CBC  CBB   109.15  3.000
 RXY  H41   CBC  CBB   109.17  3.000
 RXY  NBD   CBC  CBB   109.72  3.000
 RXY  H44   NBD  H42   105.62  3.000
 RXY  H44   NBD  CBC   109.49  3.000
 RXY  H42   NBD  CBC   109.42  3.000
 RXY  H45   CAV  H46   107.30  3.000
 RXY  H45   CAV  OAU   105.04  3.000
 RXY  H46   CAV  OAU   110.14  3.000
 RXY  H45   CAV  CAW   111.42  3.000
 RXY  H46   CAV  CAW   111.33  3.000
 RXY  OAU   CAV  CAW   111.36  3.000
 RXY  CAT   OAU  CAV   121.86  3.000
 RXY  CAS   CAT  OAA   123.58  3.000
 RXY  OAA   CAT  OAU   117.48  3.000
 RXY  CAS   CAT  OAU   118.93  3.000
 RXY  H48   CAS  H47   105.09  3.000
 RXY  H48   CAS  CAR   109.81  3.000
 RXY  H47   CAS  CAR   108.73  3.000
 RXY  H48   CAS  CAT   108.74  3.000
 RXY  H47   CAS  CAT   110.36  3.000
 RXY  CAR   CAS  CAT   113.76  3.000
 RXY  H50   CAR  H49   106.66  3.000
 RXY  H50   CAR  CAQ   109.87  3.000
 RXY  H49   CAR  CAQ   109.90  3.000
 RXY  H50   CAR  CAS   109.46  3.000
 RXY  H49   CAR  CAS   110.22  3.000
 RXY  CAQ   CAR  CAS   110.66  3.000
 RXY  H52   CAQ  H51   105.96  3.000
 RXY  H52   CAQ  CAP   109.06  3.000
 RXY  H51   CAQ  CAP   109.45  3.000
 RXY  H52   CAQ  CAR   109.24  3.000
 RXY  H51   CAQ  CAR   109.13  3.000
 RXY  CAP   CAQ  CAR   113.71  3.000
 RXY  H53   CAP  H54   105.93  3.000
 RXY  H53   CAP  CAO   110.22  3.000
 RXY  H54   CAP  CAO   108.83  3.000
 RXY  H53   CAP  CAQ   108.76  3.000
 RXY  H54   CAP  CAQ   108.79  3.000
 RXY  CAO   CAP  CAQ   113.99  3.000
 RXY  H56   CAO  H55   105.98  3.000
 RXY  H56   CAO  CAN   109.00  3.000
 RXY  H55   CAO  CAN   109.10  3.000
 RXY  H56   CAO  CAP   108.80  3.000
 RXY  H55   CAO  CAP   110.27  3.000
 RXY  CAN   CAO  CAP   113.43  3.000
 RXY  H58   CAN  H57   106.20  3.000
 RXY  H58   CAN  CAM   109.07  3.000
 RXY  H57   CAN  CAM   109.08  3.000
 RXY  H58   CAN  CAO   109.22  3.000
 RXY  H57   CAN  CAO   109.42  3.000
 RXY  CAM   CAN  CAO   113.58  3.000
 RXY  H59   CAM  H60   106.32  3.000
 RXY  H59   CAM  CAL   109.61  3.000
 RXY  H60   CAM  CAL   110.42  3.000
 RXY  H59   CAM  CAN   108.54  3.000
 RXY  H60   CAM  CAN   109.63  3.000
 RXY  CAL   CAM  CAN   112.13  3.000
 RXY  H61   CAL  CAK   118.01  3.000
 RXY  H61   CAL  CAM   115.83  3.000
 RXY  CAK   CAL  CAM   126.11  3.000
 RXY  H62   CAK  CAJ   116.19  3.000
 RXY  H62   CAK  CAL   117.94  3.000
 RXY  CAJ   CAK  CAL   125.80  3.000
 RXY  H64   CAJ  H63   106.21  3.000
 RXY  H64   CAJ  CAI   109.94  3.000
 RXY  H63   CAJ  CAI   108.75  3.000
 RXY  H64   CAJ  CAK   110.50  3.000
 RXY  H63   CAJ  CAK   109.78  3.000
 RXY  CAI   CAJ  CAK   111.51  3.000
 RXY  H65   CAI  H66   105.66  3.000
 RXY  H65   CAI  CAH   109.16  3.000
 RXY  H66   CAI  CAH   109.07  3.000
 RXY  H65   CAI  CAJ   107.97  3.000
 RXY  H66   CAI  CAJ   109.02  3.000
 RXY  CAH   CAI  CAJ   115.51  3.000
 RXY  H67   CAH  H68   105.56  3.000
 RXY  H67   CAH  CAG   109.69  3.000
 RXY  H68   CAH  CAG   107.23  3.000
 RXY  H67   CAH  CAI   110.01  3.000
 RXY  H68   CAH  CAI   107.84  3.000
 RXY  CAG   CAH  CAI   115.95  3.000
 RXY  H70   CAG  H69   105.31  3.000
 RXY  H70   CAG  CAF   107.70  3.000
 RXY  H69   CAG  CAF   109.13  3.000
 RXY  H70   CAG  CAH   107.79  3.000
 RXY  H69   CAG  CAH   109.18  3.000
 RXY  CAF   CAG  CAH   117.08  3.000
 RXY  H72   CAF  H71   106.28  3.000
 RXY  H72   CAF  CAE   108.82  3.000
 RXY  H71   CAF  CAE   109.49  3.000
 RXY  H72   CAF  CAG   110.89  3.000
 RXY  H71   CAF  CAG   109.33  3.000
 RXY  CAE   CAF  CAG   111.87  3.000
 RXY  H74   CAE  H73   107.19  3.000
 RXY  H74   CAE  H203  107.73  3.000
 RXY  H73   CAE  H203  107.67  3.000
 RXY  H74   CAE  CAF   111.04  3.000
 RXY  H73   CAE  CAF   111.22  3.000
 RXY  H203  CAE  CAF   111.78  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
 RXY  Var_01  CBO   CBN  CBM  CBL    -1.01   0.0  2
 RXY  Var_02  CAJ   CAK  CAL  CAM     0.26   0.0  2
 RXY  Var_03  CBH   CBG  CBF  CBE   -69.09  30.0  2
 RXY  Var_04  CBI   CBH  CBG  CBF   178.53  30.0  1
 RXY  Var_05  CBJ   CBI  CBH  CBG   175.49  30.0  2
 RXY  Var_06  CBK   CBJ  CBI  CBH    61.41  30.0  1
 RXY  Var_07  CBL   CBK  CBJ  CBI   -94.10  30.0  3
 RXY  Var_08  CBM   CBL  CBK  CBJ   179.52  30.0  3
 RXY  Var_09  CBN   CBM  CBL  CBK  -127.61  30.0  3
 RXY  Var_10  CBP   CBO  CBN  CBM   106.37  30.0  3
 RXY  Var_11  CBQ   CBP  CBO  CBN   173.96  30.0  3
 RXY  Var_12  CBR   CBQ  CBP  CBO   176.53  30.0  3
 RXY  Var_13  CBS   CBR  CBQ  CBP  -176.88  30.0  3
 RXY  Var_14  CBT   CBS  CBR  CBQ   176.79  30.0  3
 RXY  Var_15  CBU   CBT  CBS  CBR   178.41  30.0  3
 RXY  Var_16  CBV   CBU  CBT  CBS   169.43  30.0  3
 RXY  Var_17  OBY   CBV  CBU  CBT  -128.93  30.0  3
 RXY  Var_18  OBA   PAZ  OAY  CAX   -70.04  30.0  3
 RXY  Var_19  CBC   CBB  OBA  PAZ  -172.54  30.0  3
 RXY  Var_20  NBD   CBC  CBB  OBA  -179.50  30.0  1
 RXY  Var_21  CAS   CAT  OAU  CAV    -3.03  30.0  2
 RXY  Var_22  CAR   CAS  CAT  OAU   172.79  30.0  1
 RXY  Var_23  CAQ   CAR  CAS  CAT  -172.63  30.0  1
 RXY  Var_24  CAP   CAQ  CAR  CAS  -175.42  30.0  2
 RXY  Var_25  CAO   CAP  CAQ  CAR   -62.02  30.0  1
 RXY  Var_26  CAN   CAO  CAP  CAQ  -171.52  30.0  2
 RXY  Var_27  CAM   CAN  CAO  CAP   -66.03  30.0  1
 RXY  Var_28  CAL   CAM  CAN  CAO   179.01  30.0  1
 RXY  Var_29  CAK   CAL  CAM  CAN  -102.25  30.0  2
 RXY  Var_30  CAI   CAJ  CAK  CAL    91.73  30.0  3
 RXY  Var_31  CAH   CAI  CAJ  CAK  -175.91  30.0  1
 RXY  Var_32  CAG   CAH  CAI  CAJ    83.29  30.0  3
 RXY  Var_33  CAF   CAG  CAH  CAI   -75.69  30.0  3
 RXY  Var_34  CAE   CAF  CAG  CAH  -171.11  30.0  3
 RXY  Var_35  H1    CBE  CBF  CBG  -178.54  30.0  3
 RXY  Var_36  H35   CAX  OAY  PAZ   -24.05  30.0  2
 RXY  Var_37  H42   NBD  CBC  CBB   174.37  30.0  3
 RXY  Var_38  H46   CAV  OAU  CAT    44.00  30.0  3
 RXY  Var_39  H203  CAE  CAF  CAG  -179.30  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
 RXY  chir_01  CAW  CAV  OBW  CAX  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
 RXY  plan-1  CBL  0.020
 RXY  plan-1  CBM  0.020
 RXY  plan-1  CBN  0.020
 RXY  plan-1  CBO  0.020
 RXY  plan-1  H18  0.020
 RXY  plan-1  H19  0.020
 RXY  plan-2  CAM  0.020
 RXY  plan-2  CAL  0.020
 RXY  plan-2  CAK  0.020
 RXY  plan-2  CAJ  0.020
 RXY  plan-2  H61  0.020
 RXY  plan-2  H62  0.020
 RXY  plan-3  OAU  0.020
 RXY  plan-3  CAT  0.020
 RXY  plan-3  OAA  0.020
 RXY  plan-3  CAS  0.020
 RXY  plan-4  CBU  0.020
 RXY  plan-4  CBV  0.020
 RXY  plan-4  OBY  0.020
 RXY  plan-4  OBW  0.020

