# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:38:44 2022
#   Inital geometry file: a 282 line input string
#   Ligand name: (21S,24S)-27-amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda~5~-phosphaheptacosan-21-yl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
#
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
 L9Q  L9Q  '(21S,24S)-27-amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda~5~-phosphaheptacosan-21-yl (9Z)-octadec-9-enoate'  ligand  130  51  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L9Q
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
 L9Q  N     N  NH2    0  -0.774    3.9589  -5.3639   2.0936
 L9Q  P     P  P      0   1.369    0.0869  -5.7504   2.8063
 L9Q  C1    C  CH2    0  -0.180   -1.7761  -6.5772   1.1139
 L9Q  C2    C  CH1    0  -0.043   -1.8873  -6.3743  -0.3877
 L9Q  O2    O  O2     0  -0.466   -2.5699  -5.1544  -0.7020
 L9Q  C3    C  CH2    0  -0.189   -0.5679  -6.3423  -1.1272
 L9Q  O3    O  O2     0  -0.446    0.1444  -5.1649  -0.7751
 L9Q  C4    C  CH2    0  -0.153    2.2711  -7.1514   2.2778
 L9Q  C5    C  CH2    0  -0.314    3.5792  -6.6971   1.6626
 L9Q  C11   C  C      0   0.621    1.4491  -5.1275  -1.0133
 L9Q  O11   O  O      0  -0.471    2.0275  -5.9747  -1.6519
 L9Q  C12   C  CH2    0  -0.598    2.0903  -3.9298  -0.3789
 L9Q  C13   C  CH2    0  -0.416    3.4594  -3.5882  -0.9423
 L9Q  C14   C  CH2    0  -0.416    4.0666  -2.3838  -0.2348
 L9Q  C15   C  CH2    0  -0.412    5.4240  -1.9757  -0.7919
 L9Q  C16   C  CH2    0  -0.411    6.0132  -0.7577  -0.0912
 L9Q  C17   C  CH2    0  -0.412    7.3456  -0.3054  -0.6754
 L9Q  C18   C  CH2    0  -0.411    7.9153   0.9283   0.0141
 L9Q  C19   C  CH2    0  -0.412    9.2300   1.4067  -0.5895
 L9Q  O1P   O  O      0  -0.787    0.5140  -4.3896   3.2533
 L9Q  C20   C  CH2    0  -0.411    9.7857   2.6534   0.0880
 L9Q  C21   C  CH2    0  -0.411   11.0888   3.1463  -0.5290
 L9Q  C22   C  CH2    0  -0.411   11.6355   4.4025   0.1381
 L9Q  C23   C  CH2    0  -0.411   12.9303   4.9040  -0.4895
 L9Q  C24   C  CH2    0  -0.411   13.4720   6.1668   0.1690
 L9Q  C25   C  CH2    0  -0.411   14.7599   6.6737  -0.4685
 L9Q  C26   C  CH2    0  -0.406   15.3005   7.9405   0.1830
 L9Q  C27   C  CH2    0  -0.418   16.5817   8.4518  -0.4652
 L9Q  C28   C  CH3    0  -0.662   17.1176   9.7184   0.1882
 L9Q  O2P   O  OP    -1  -0.813   -0.3141  -6.7924   3.8095
 L9Q  C31   C  C      0   0.610   -3.8998  -5.1303  -0.7022
 L9Q  O31   O  O      0  -0.451   -4.5858  -6.0835  -0.4302
 L9Q  C32   C  CH2    0  -0.584   -4.4168  -3.7745  -1.1005
 L9Q  C33   C  CH2    0  -0.417   -5.9226  -3.6246  -0.9601
 L9Q  C34   C  CH2    0  -0.415   -6.4003  -2.2483  -1.4074
 L9Q  C35   C  CH2    0  -0.412   -7.8995  -2.0533  -1.2215
 L9Q  C36   C  CH2    0  -0.413   -8.3918  -0.6931  -1.7004
 L9Q  C37   C  CH2    0  -0.412   -9.8726  -0.4636  -1.4251
 L9Q  C38   C  CH2    0  -0.489  -10.3733   0.8885  -1.9369
 L9Q  C39   C  C1     0  -0.214  -11.8251   1.0983  -1.6382
 L9Q  O3P   O  O2     0  -0.607   -1.1235  -5.4959   1.7335
 L9Q  C40   C  C1     0  -0.212  -12.3650   2.0099  -0.8296
 L9Q  C41   C  CH2    0  -0.489  -11.6581   3.0838  -0.0633
 L9Q  C42   C  CH2    0  -0.413  -12.0803   4.4833  -0.5144
 L9Q  C43   C  CH2    0  -0.413  -11.3792   5.5950   0.2553
 L9Q  C44   C  CH2    0  -0.412  -11.8109   6.9884  -0.1846
 L9Q  C45   C  CH2    0  -0.411  -11.0911   8.1071   0.5578
 L9Q  C46   C  CH2    0  -0.406  -11.5296   9.4983   0.1177
 L9Q  C47   C  CH2    0  -0.420  -10.8050  10.6212   0.8497
 L9Q  C48   C  CH3    0  -0.661  -11.2536  12.0054   0.4017
 L9Q  O4P   O  O2     0  -0.610    1.1807  -6.4048   1.7745
 L9Q  HN    H  HNH2   0   0.336    4.2265  -5.3833   3.0700
 L9Q  HNA   H  HNH2   0   0.345    4.7801  -5.0644   1.5853
 L9Q  H1    H  HCH2   0   0.233   -2.7799  -6.6903   1.5348
 L9Q  H1A   H  HCH2   0   0.223   -1.2662  -7.5330   1.2739
 L9Q  H2    H  HCH1   0   0.264   -2.4412  -7.2308  -0.7856
 L9Q  H3    H  HCH2   0   0.242   -0.0031  -7.2390  -0.8655
 L9Q  H3A   H  HCH2   0   0.248   -0.7468  -6.3622  -2.2059
 L9Q  H4    H  HCH2   0   0.206    2.1225  -8.2094   2.0369
 L9Q  H4A   H  HCH2   0   0.197    2.3427  -7.0900   3.3698
 L9Q  H5    H  HCH2   0   0.226    3.4764  -6.6952   0.5754
 L9Q  H5A   H  HCH2   0   0.195    4.3264  -7.4687   1.9017
 L9Q  H12   H  HCH2   0   0.249    1.4151  -3.0733  -0.4557
 L9Q  H12A  H  HCH2   0   0.311    2.1799  -4.1625   0.6887
 L9Q  H13   H  HCH2   0   0.216    4.1292  -4.4460  -0.8383
 L9Q  H13A  H  HCH2   0   0.217    3.3853  -3.3826  -2.0146
 L9Q  H14   H  HCH2   0   0.208    3.3785  -1.5340  -0.3069
 L9Q  H14A  H  HCH2   0   0.211    4.1600  -2.6086   0.8329
 L9Q  H15   H  HCH2   0   0.207    6.1216  -2.8168  -0.7123
 L9Q  H15A  H  HCH2   0   0.205    5.3259  -1.7643  -1.8625
 L9Q  H16   H  HCH2   0   0.206    5.2966   0.0696  -0.1456
 L9Q  H16A  H  HCH2   0   0.206    6.1390  -0.9775   0.9747
 L9Q  H17   H  HCH2   0   0.207    8.0700  -1.1251  -0.6137
 L9Q  H17A  H  HCH2   0   0.205    7.2178  -0.0955  -1.7432
 L9Q  H18   H  HCH2   0   0.206    7.1797   1.7392  -0.0333
 L9Q  H18A  H  HCH2   0   0.206    8.0606   0.7151   1.0789
 L9Q  H19   H  HCH2   0   0.206    9.9713   0.6017  -0.5348
 L9Q  H19A  H  HCH2   0   0.205    9.0840   1.6101  -1.6562
 L9Q  H20   H  HCH2   0   0.206    9.0379   3.4531   0.0416
 L9Q  H20A  H  HCH2   0   0.206    9.9427   2.4488   1.1528
 L9Q  H21   H  HCH2   0   0.206   11.8404   2.3506  -0.4770
 L9Q  H21A  H  HCH2   0   0.205   10.9314   3.3429  -1.5953
 L9Q  H22   H  HCH2   0   0.206   10.8798   5.1946   0.0919
 L9Q  H22A  H  HCH2   0   0.206   11.8011   4.2053   1.2031
 L9Q  H23   H  HCH2   0   0.206   13.6884   4.1145  -0.4395
 L9Q  H23A  H  HCH2   0   0.205   12.7642   5.0952  -1.5556
 L9Q  H24   H  HCH2   0   0.206   12.7109   6.9538   0.1239
 L9Q  H24A  H  HCH2   0   0.205   13.6451   5.9752   1.2338
 L9Q  H25   H  HCH2   0   0.206   15.5222   5.8879  -0.4216
 L9Q  H25A  H  HCH2   0   0.205   14.5858   6.8613  -1.5339
 L9Q  H26   H  HCH2   0   0.205   14.5362   8.7247   0.1419
 L9Q  H26A  H  HCH2   0   0.205   15.4829   7.7528   1.2470
 L9Q  H27   H  HCH2   0   0.210   17.3447   7.6681  -0.4254
 L9Q  H27A  H  HCH2   0   0.209   16.3978   8.6397  -1.5276
 L9Q  H28   H  HCH3   0   0.215   16.3834  10.5251   0.1457
 L9Q  H28A  H  HCH3   0   0.215   17.3601   9.5502   1.2392
 L9Q  H28B  H  HCH3   0   0.225   18.0236  10.0702  -0.3066
 L9Q  H32   H  HCH2   0   0.270   -3.8974  -3.0158  -0.5078
 L9Q  H32A  H  HCH2   0   0.275   -4.1093  -3.5950  -2.1368
 L9Q  H33   H  HCH2   0   0.224   -6.4302  -4.3926  -1.5491
 L9Q  H33A  H  HCH2   0   0.224   -6.2138  -3.7904   0.0811
 L9Q  H34   H  HCH2   0   0.212   -5.8650  -1.4739  -0.8475
 L9Q  H34A  H  HCH2   0   0.212   -6.1388  -2.0969  -2.4606
 L9Q  H35   H  HCH2   0   0.210   -8.4390  -2.8434  -1.7550
 L9Q  H35A  H  HCH2   0   0.209   -8.1494  -2.1780  -0.1620
 L9Q  H36   H  HCH2   0   0.209   -7.8102   0.0971  -1.2132
 L9Q  H36A  H  HCH2   0   0.210   -8.1989  -0.5941  -2.7743
 L9Q  H37   H  HCH2   0   0.212  -10.4596  -1.2664  -1.8838
 L9Q  H37A  H  HCH2   0   0.215  -10.0556  -0.5287  -0.3478
 L9Q  H38   H  HCH2   0   0.228   -9.7639   1.6876  -1.5088
 L9Q  H38A  H  HCH2   0   0.227  -10.2199   0.9320  -3.0209
 L9Q  H39   H  H      0   0.226  -12.4998   0.4001  -2.1277
 L9Q  H40   H  H      0   0.226  -13.4469   2.0042  -0.7187
 L9Q  H41   H  HCH2   0   0.227  -11.8867   2.9759   1.0028
 L9Q  H41A  H  HCH2   0   0.228  -10.5739   2.9859  -0.1538
 L9Q  H42   H  HCH2   0   0.215  -11.8725   4.5926  -1.5837
 L9Q  H42A  H  HCH2   0   0.212  -13.1649   4.5887  -0.4027
 L9Q  H43   H  HCH2   0   0.209  -11.5721   5.4758   1.3271
 L9Q  H43A  H  HCH2   0   0.208  -10.2954   5.4943   0.1296
 L9Q  H44   H  HCH2   0   0.207  -11.6367   7.0978  -1.2608
 L9Q  H44A  H  HCH2   0   0.207  -12.8920   7.0940  -0.0416
 L9Q  H45   H  HCH2   0   0.206  -11.2600   7.9976   1.6348
 L9Q  H45A  H  HCH2   0   0.206  -10.0103   8.0040   0.4096
 L9Q  H46   H  HCH2   0   0.205  -11.3669   9.6050  -0.9607
 L9Q  H46A  H  HCH2   0   0.206  -12.6095   9.6032   0.2714
 L9Q  H47   H  HCH2   0   0.210  -10.9663  10.5140   1.9269
 L9Q  H47A  H  HCH2   0   0.210   -9.7266  10.5168   0.6940
 L9Q  H48   H  HCH3   0   0.215  -11.0741  12.1509  -0.6651
 L9Q  H48A  H  HCH3   0   0.215  -12.3216  12.1483   0.5767
 L9Q  H48B  H  HCH3   0   0.225  -10.7229  12.7937   0.9368

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
 L9Q  C5   N     single  1.452  0.020  1.452
 L9Q  N    HN    single  0.890  0.020  1.040
 L9Q  N    HNA   single  0.890  0.020  1.040
 L9Q  O3P  P     single  1.637  0.020  1.637
 L9Q  O1P  P     deloc   1.495  0.020  1.495
 L9Q  P    O2P   deloc   1.501  0.020  1.501
 L9Q  P    O4P   single  1.640  0.020  1.640
 L9Q  C2   C1    single  1.519  0.020  1.519
 L9Q  O3P  C1    single  1.407  0.020  1.407
 L9Q  C1   H1    single  0.970  0.020  1.090
 L9Q  C1   H1A   single  0.970  0.020  1.090
 L9Q  C3   C2    single  1.513  0.020  1.513
 L9Q  C2   O2    single  1.433  0.020  1.433
 L9Q  C2   H2    single  0.970  0.020  1.090
 L9Q  C31  O2    single  1.330  0.020  1.330
 L9Q  O3   C3    single  1.420  0.020  1.420
 L9Q  C3   H3    single  0.970  0.020  1.090
 L9Q  C3   H3A   single  0.970  0.020  1.090
 L9Q  C11  O3    single  1.327  0.020  1.327
 L9Q  O4P  C4    single  1.414  0.020  1.414
 L9Q  C4   C5    single  1.515  0.020  1.515
 L9Q  C4   H4    single  0.970  0.020  1.090
 L9Q  C4   H4A   single  0.970  0.020  1.090
 L9Q  C5   H5    single  0.970  0.020  1.090
 L9Q  C5   H5A   single  0.970  0.020  1.090
 L9Q  C12  C11   single  1.499  0.020  1.499
 L9Q  O11  C11   double  1.208  0.020  1.208
 L9Q  C12  C13   single  1.519  0.020  1.519
 L9Q  C12  H12   single  0.970  0.020  1.090
 L9Q  C12  H12A  single  0.970  0.020  1.090
 L9Q  C14  C13   single  1.523  0.020  1.523
 L9Q  C13  H13   single  0.970  0.020  1.090
 L9Q  C13  H13A  single  0.970  0.020  1.090
 L9Q  C15  C14   single  1.523  0.020  1.523
 L9Q  C14  H14   single  0.970  0.020  1.090
 L9Q  C14  H14A  single  0.970  0.020  1.090
 L9Q  C16  C15   single  1.524  0.020  1.524
 L9Q  C15  H15   single  0.970  0.020  1.090
 L9Q  C15  H15A  single  0.970  0.020  1.090
 L9Q  C16  C17   single  1.524  0.020  1.524
 L9Q  C16  H16   single  0.970  0.020  1.090
 L9Q  C16  H16A  single  0.970  0.020  1.090
 L9Q  C17  C18   single  1.524  0.020  1.524
 L9Q  C17  H17   single  0.970  0.020  1.090
 L9Q  C17  H17A  single  0.970  0.020  1.090
 L9Q  C19  C18   single  1.524  0.020  1.524
 L9Q  C18  H18   single  0.970  0.020  1.090
 L9Q  C18  H18A  single  0.970  0.020  1.090
 L9Q  C19  C20   single  1.524  0.020  1.524
 L9Q  C19  H19   single  0.970  0.020  1.090
 L9Q  C19  H19A  single  0.970  0.020  1.090
 L9Q  C21  C20   single  1.524  0.020  1.524
 L9Q  C20  H20   single  0.970  0.020  1.090
 L9Q  C20  H20A  single  0.970  0.020  1.090
 L9Q  C21  C22   single  1.524  0.020  1.524
 L9Q  C21  H21   single  0.970  0.020  1.090
 L9Q  C21  H21A  single  0.970  0.020  1.090
 L9Q  C23  C22   single  1.524  0.020  1.524
 L9Q  C22  H22   single  0.970  0.020  1.090
 L9Q  C22  H22A  single  0.970  0.020  1.090
 L9Q  C23  C24   single  1.524  0.020  1.524
 L9Q  C23  H23   single  0.970  0.020  1.090
 L9Q  C23  H23A  single  0.970  0.020  1.090
 L9Q  C25  C24   single  1.524  0.020  1.524
 L9Q  C24  H24   single  0.970  0.020  1.090
 L9Q  C24  H24A  single  0.970  0.020  1.090
 L9Q  C25  C26   single  1.524  0.020  1.524
 L9Q  C25  H25   single  0.970  0.020  1.090
 L9Q  C25  H25A  single  0.970  0.020  1.090
 L9Q  C27  C26   single  1.524  0.020  1.524
 L9Q  C26  H26   single  0.970  0.020  1.090
 L9Q  C26  H26A  single  0.970  0.020  1.090
 L9Q  C28  C27   single  1.523  0.020  1.523
 L9Q  C27  H27   single  0.970  0.020  1.090
 L9Q  C27  H27A  single  0.970  0.020  1.090
 L9Q  C28  H28   single  0.970  0.020  1.090
 L9Q  C28  H28A  single  0.970  0.020  1.090
 L9Q  C28  H28B  single  0.970  0.020  1.090
 L9Q  C32  C31   single  1.505  0.020  1.505
 L9Q  C31  O31   double  1.205  0.020  1.205
 L9Q  C32  C33   single  1.520  0.020  1.520
 L9Q  C32  H32   single  0.970  0.020  1.090
 L9Q  C32  H32A  single  0.970  0.020  1.090
 L9Q  C34  C33   single  1.524  0.020  1.524
 L9Q  C33  H33   single  0.970  0.020  1.090
 L9Q  C33  H33A  single  0.970  0.020  1.090
 L9Q  C34  C35   single  1.523  0.020  1.523
 L9Q  C34  H34   single  0.970  0.020  1.090
 L9Q  C34  H34A  single  0.970  0.020  1.090
 L9Q  C36  C35   single  1.524  0.020  1.524
 L9Q  C35  H35   single  0.970  0.020  1.090
 L9Q  C35  H35A  single  0.970  0.020  1.090
 L9Q  C36  C37   single  1.524  0.020  1.524
 L9Q  C36  H36   single  0.970  0.020  1.090
 L9Q  C36  H36A  single  0.970  0.020  1.090
 L9Q  C38  C37   single  1.530  0.020  1.530
 L9Q  C37  H37   single  0.970  0.020  1.090
 L9Q  C37  H37A  single  0.970  0.020  1.090
 L9Q  C39  C38   single  1.497  0.020  1.497
 L9Q  C38  H38   single  0.970  0.020  1.090
 L9Q  C38  H38A  single  0.970  0.020  1.090
 L9Q  C39  C40   double  1.333  0.020  1.333
 L9Q  C39  H39   single  0.930  0.020  1.080
 L9Q  C40  C41   single  1.497  0.020  1.497
 L9Q  C40  H40   single  0.930  0.020  1.080
 L9Q  C41  C42   single  1.530  0.020  1.530
 L9Q  C41  H41   single  0.970  0.020  1.090
 L9Q  C41  H41A  single  0.970  0.020  1.090
 L9Q  C42  C43   single  1.523  0.020  1.523
 L9Q  C42  H42   single  0.970  0.020  1.090
 L9Q  C42  H42A  single  0.970  0.020  1.090
 L9Q  C43  C44   single  1.524  0.020  1.524
 L9Q  C43  H43   single  0.970  0.020  1.090
 L9Q  C43  H43A  single  0.970  0.020  1.090
 L9Q  C44  C45   single  1.523  0.020  1.523
 L9Q  C44  H44   single  0.970  0.020  1.090
 L9Q  C44  H44A  single  0.970  0.020  1.090
 L9Q  C45  C46   single  1.524  0.020  1.524
 L9Q  C45  H45   single  0.970  0.020  1.090
 L9Q  C45  H45A  single  0.970  0.020  1.090
 L9Q  C46  C47   single  1.524  0.020  1.524
 L9Q  C46  H46   single  0.970  0.020  1.090
 L9Q  C46  H46A  single  0.970  0.020  1.090
 L9Q  C47  C48   single  1.522  0.020  1.522
 L9Q  C47  H47   single  0.970  0.020  1.090
 L9Q  C47  H47A  single  0.970  0.020  1.090
 L9Q  C48  H48   single  0.970  0.020  1.090
 L9Q  C48  H48A  single  0.970  0.020  1.090
 L9Q  C48  H48B  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
 L9Q  HNA   N    HN    106.01  3.000
 L9Q  HNA   N    C5    109.59  3.000
 L9Q  HN    N    C5    109.75  3.000
 L9Q  O4P   P    O3P    98.21  3.000
 L9Q  O4P   P    O2P   108.76  3.000
 L9Q  O3P   P    O2P   110.39  3.000
 L9Q  O4P   P    O1P   111.16  3.000
 L9Q  O2P   P    O1P   120.56  3.000
 L9Q  O3P   P    O1P   105.41  3.000
 L9Q  H1A   C1   H1    106.30  3.000
 L9Q  H1A   C1   O3P   112.99  3.000
 L9Q  H1    C1   O3P   109.61  3.000
 L9Q  H1A   C1   C2    107.16  3.000
 L9Q  H1    C1   C2    109.07  3.000
 L9Q  O3P   C1   C2    111.51  3.000
 L9Q  H2    C2   C3    106.27  3.000
 L9Q  H2    C2   O2    110.20  3.000
 L9Q  C3    C2   O2    106.87  3.000
 L9Q  H2    C2   C1    106.97  3.000
 L9Q  O2    C2   C1    111.43  3.000
 L9Q  C3    C2   C1    114.97  3.000
 L9Q  C31   O2   C2    119.46  3.000
 L9Q  H3A   C3   H3    107.83  3.000
 L9Q  H3A   C3   O3    109.98  3.000
 L9Q  H3    C3   O3    111.23  3.000
 L9Q  H3A   C3   C2    109.82  3.000
 L9Q  H3    C3   C2    108.46  3.000
 L9Q  O3    C3   C2    109.50  3.000
 L9Q  C11   O3   C3    118.16  3.000
 L9Q  H4A   C4   H4    106.39  3.000
 L9Q  H4A   C4   O4P   112.05  3.000
 L9Q  H4    C4   O4P   109.09  3.000
 L9Q  H4A   C4   C5    109.35  3.000
 L9Q  H4    C4   C5    108.52  3.000
 L9Q  O4P   C4   C5    111.28  3.000
 L9Q  H5A   C5   H5    106.34  3.000
 L9Q  H5A   C5   C4    106.72  3.000
 L9Q  H5    C5   C4    108.87  3.000
 L9Q  H5A   C5   N     113.69  3.000
 L9Q  H5    C5   N     108.58  3.000
 L9Q  C4    C5   N     112.37  3.000
 L9Q  C12   C11  O11   125.38  3.000
 L9Q  O11   C11  O3    123.08  3.000
 L9Q  C12   C11  O3    111.54  3.000
 L9Q  H12A  C12  H12   106.57  3.000
 L9Q  H12A  C12  C13   109.58  3.000
 L9Q  H12   C12  C13   110.75  3.000
 L9Q  H12A  C12  C11   106.11  3.000
 L9Q  H12   C12  C11   109.39  3.000
 L9Q  C13   C12  C11   114.08  3.000
 L9Q  H13A  C13  H13   106.38  3.000
 L9Q  H13A  C13  C14   109.49  3.000
 L9Q  H13   C13  C14   109.39  3.000
 L9Q  H13A  C13  C12   110.15  3.000
 L9Q  H13   C13  C12   109.90  3.000
 L9Q  C14   C13  C12   111.40  3.000
 L9Q  H14A  C14  H14   106.07  3.000
 L9Q  H14A  C14  C15   109.62  3.000
 L9Q  H14   C14  C15   109.13  3.000
 L9Q  H14A  C14  C13   108.94  3.000
 L9Q  H14   C14  C13   109.41  3.000
 L9Q  C15   C14  C13   113.41  3.000
 L9Q  H15A  C15  H15   106.02  3.000
 L9Q  H15A  C15  C16   109.26  3.000
 L9Q  H15   C15  C16   109.51  3.000
 L9Q  H15A  C15  C14   109.23  3.000
 L9Q  H15   C15  C14   109.58  3.000
 L9Q  C16   C15  C14   112.99  3.000
 L9Q  H16A  C16  H16   105.95  3.000
 L9Q  H16A  C16  C17   109.40  3.000
 L9Q  H16   C16  C17   109.19  3.000
 L9Q  H16A  C16  C15   109.36  3.000
 L9Q  H16   C16  C15   109.13  3.000
 L9Q  C17   C16  C15   113.53  3.000
 L9Q  H17A  C17  H17   105.98  3.000
 L9Q  H17A  C17  C18   109.24  3.000
 L9Q  H17   C17  C18   109.45  3.000
 L9Q  H17A  C17  C16   109.18  3.000
 L9Q  H17   C17  C16   109.54  3.000
 L9Q  C18   C17  C16   113.19  3.000
 L9Q  H18A  C18  H18   105.97  3.000
 L9Q  H18A  C18  C19   109.37  3.000
 L9Q  H18   C18  C19   109.25  3.000
 L9Q  H18A  C18  C17   109.37  3.000
 L9Q  H18   C18  C17   109.18  3.000
 L9Q  C19   C18  C17   113.43  3.000
 L9Q  H19A  C19  H19   105.97  3.000
 L9Q  H19A  C19  C20   109.24  3.000
 L9Q  H19   C19  C20   109.40  3.000
 L9Q  H19A  C19  C18   109.21  3.000
 L9Q  H19   C19  C18   109.47  3.000
 L9Q  C20   C19  C18   113.29  3.000
 L9Q  H20A  C20  H20   105.98  3.000
 L9Q  H20A  C20  C21   109.35  3.000
 L9Q  H20   C20  C21   109.29  3.000
 L9Q  H20A  C20  C19   109.36  3.000
 L9Q  H20   C20  C19   109.23  3.000
 L9Q  C21   C20  C19   113.36  3.000
 L9Q  H21A  C21  H21   105.96  3.000
 L9Q  H21A  C21  C22   109.25  3.000
 L9Q  H21   C21  C22   109.37  3.000
 L9Q  H21A  C21  C20   109.22  3.000
 L9Q  H21   C21  C20   109.42  3.000
 L9Q  C22   C21  C20   113.35  3.000
 L9Q  H22A  C22  H22   105.98  3.000
 L9Q  H22A  C22  C23   109.34  3.000
 L9Q  H22   C22  C23   109.31  3.000
 L9Q  H22A  C22  C21   109.35  3.000
 L9Q  H22   C22  C21   109.27  3.000
 L9Q  C23   C22  C21   113.32  3.000
 L9Q  H23A  C23  H23   105.96  3.000
 L9Q  H23A  C23  C24   109.25  3.000
 L9Q  H23   C23  C24   109.35  3.000
 L9Q  H23A  C23  C22   109.23  3.000
 L9Q  H23   C23  C22   109.39  3.000
 L9Q  C24   C23  C22   113.38  3.000
 L9Q  H24A  C24  H24   105.99  3.000
 L9Q  H24A  C24  C25   109.35  3.000
 L9Q  H24   C24  C25   109.33  3.000
 L9Q  H24A  C24  C23   109.35  3.000
 L9Q  H24   C24  C23   109.29  3.000
 L9Q  C25   C24  C23   113.29  3.000
 L9Q  H25A  C25  H25   105.96  3.000
 L9Q  H25A  C25  C26   109.25  3.000
 L9Q  H25   C25  C26   109.34  3.000
 L9Q  H25A  C25  C24   109.24  3.000
 L9Q  H25   C25  C24   109.36  3.000
 L9Q  C26   C25  C24   113.42  3.000
 L9Q  H26A  C26  H26   105.97  3.000
 L9Q  H26A  C26  C27   109.30  3.000
 L9Q  H26   C26  C27   109.29  3.000
 L9Q  H26A  C26  C25   109.38  3.000
 L9Q  H26   C26  C25   109.36  3.000
 L9Q  C27   C26  C25   113.28  3.000
 L9Q  H27A  C27  H27   105.99  3.000
 L9Q  H27A  C27  C28   109.44  3.000
 L9Q  H27   C27  C28   109.55  3.000
 L9Q  H27A  C27  C26   109.22  3.000
 L9Q  H27   C27  C26   109.29  3.000
 L9Q  C28   C27  C26   113.11  3.000
 L9Q  H28B  C28  H28A  107.58  3.000
 L9Q  H28B  C28  H28   107.62  3.000
 L9Q  H28A  C28  H28   107.50  3.000
 L9Q  H28B  C28  C27   111.47  3.000
 L9Q  H28A  C28  C27   111.30  3.000
 L9Q  H28   C28  C27   111.18  3.000
 L9Q  C32   C31  O31   125.22  3.000
 L9Q  O31   C31  O2    123.68  3.000
 L9Q  C32   C31  O2    111.09  3.000
 L9Q  H32A  C32  H32   105.40  3.000
 L9Q  H32A  C32  C33   110.45  3.000
 L9Q  H32   C32  C33   110.61  3.000
 L9Q  H32A  C32  C31   107.54  3.000
 L9Q  H32   C32  C31   108.57  3.000
 L9Q  C33   C32  C31   113.88  3.000
 L9Q  H33A  C33  H33   106.43  3.000
 L9Q  H33A  C33  C34   109.44  3.000
 L9Q  H33   C33  C34   109.32  3.000
 L9Q  H33A  C33  C32   109.68  3.000
 L9Q  H33   C33  C32   109.95  3.000
 L9Q  C34   C33  C32   111.87  3.000
 L9Q  H34A  C34  H34   106.08  3.000
 L9Q  H34A  C34  C35   109.54  3.000
 L9Q  H34   C34  C35   109.15  3.000
 L9Q  H34A  C34  C33   109.40  3.000
 L9Q  H34   C34  C33   109.59  3.000
 L9Q  C35   C34  C33   112.85  3.000
 L9Q  H35A  C35  H35   106.05  3.000
 L9Q  H35A  C35  C36   109.38  3.000
 L9Q  H35   C35  C36   109.37  3.000
 L9Q  H35A  C35  C34   109.15  3.000
 L9Q  H35   C35  C34   109.45  3.000
 L9Q  C36   C35  C34   113.20  3.000
 L9Q  H36A  C36  H36   106.10  3.000
 L9Q  H36A  C36  C37   109.55  3.000
 L9Q  H36   C36  C37   109.08  3.000
 L9Q  H36A  C36  C35   109.38  3.000
 L9Q  H36   C36  C35   109.43  3.000
 L9Q  C37   C36  C35   113.06  3.000
 L9Q  H37A  C37  H37   106.20  3.000
 L9Q  H37A  C37  C38   109.09  3.000
 L9Q  H37   C37  C38   109.40  3.000
 L9Q  H37A  C37  C36   109.35  3.000
 L9Q  H37   C37  C36   109.56  3.000
 L9Q  C38   C37  C36   113.00  3.000
 L9Q  H38A  C38  H38   106.30  3.000
 L9Q  H38A  C38  C39   109.13  3.000
 L9Q  H38   C38  C39   111.12  3.000
 L9Q  H38A  C38  C37   108.68  3.000
 L9Q  H38   C38  C37   109.44  3.000
 L9Q  C39   C38  C37   111.99  3.000
 L9Q  H39   C39  C40   117.45  3.000
 L9Q  H39   C39  C38   114.95  3.000
 L9Q  C40   C39  C38   127.57  3.000
 L9Q  C1    O3P  P     120.80  3.000
 L9Q  H40   C40  C41   114.92  3.000
 L9Q  H40   C40  C39   117.47  3.000
 L9Q  C41   C40  C39   127.59  3.000
 L9Q  H41A  C41  H41   106.20  3.000
 L9Q  H41A  C41  C42   109.36  3.000
 L9Q  H41   C41  C42   108.63  3.000
 L9Q  H41A  C41  C40   111.22  3.000
 L9Q  H41   C41  C40   109.20  3.000
 L9Q  C42   C41  C40   112.02  3.000
 L9Q  H42A  C42  H42   106.14  3.000
 L9Q  H42A  C42  C43   109.51  3.000
 L9Q  H42   C42  C43   109.47  3.000
 L9Q  H42A  C42  C41   109.34  3.000
 L9Q  H42   C42  C41   109.09  3.000
 L9Q  C43   C42  C41   113.05  3.000
 L9Q  H43A  C43  H43   106.04  3.000
 L9Q  H43A  C43  C44   109.34  3.000
 L9Q  H43   C43  C44   109.39  3.000
 L9Q  H43A  C43  C42   109.29  3.000
 L9Q  H43   C43  C42   109.51  3.000
 L9Q  C44   C43  C42   113.03  3.000
 L9Q  H44A  C44  H44   105.99  3.000
 L9Q  H44A  C44  C45   109.38  3.000
 L9Q  H44   C44  C45   109.28  3.000
 L9Q  H44A  C44  C43   109.27  3.000
 L9Q  H44   C44  C43   109.26  3.000
 L9Q  C45   C44  C43   113.39  3.000
 L9Q  H45A  C45  H45   106.00  3.000
 L9Q  H45A  C45  C46   109.32  3.000
 L9Q  H45   C45  C46   109.32  3.000
 L9Q  H45A  C45  C44   109.33  3.000
 L9Q  H45   C45  C44   109.44  3.000
 L9Q  C46   C45  C44   113.19  3.000
 L9Q  H46A  C46  H46   105.96  3.000
 L9Q  H46A  C46  C47   109.32  3.000
 L9Q  H46   C46  C47   109.29  3.000
 L9Q  H46A  C46  C45   109.30  3.000
 L9Q  H46   C46  C45   109.29  3.000
 L9Q  C47   C46  C45   113.41  3.000
 L9Q  H47A  C47  H47   106.01  3.000
 L9Q  H47A  C47  C48   109.58  3.000
 L9Q  H47   C47  C48   109.58  3.000
 L9Q  H47A  C47  C46   109.27  3.000
 L9Q  H47   C47  C46   109.30  3.000
 L9Q  C48   C47  C46   112.87  3.000
 L9Q  H48B  C48  H48A  107.63  3.000
 L9Q  H48B  C48  H48   107.64  3.000
 L9Q  H48A  C48  H48   107.46  3.000
 L9Q  H48B  C48  C47   111.68  3.000
 L9Q  H48A  C48  C47   111.11  3.000
 L9Q  H48   C48  C47   111.12  3.000
 L9Q  C4    O4P  P     120.07  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
 L9Q  Var_01  C41  C40  C39  C38     2.67   0.0  2
 L9Q  Var_02  O4P  C4   C5   N      68.52  30.0  1
 L9Q  Var_03  C2   C1   O3P  P    -132.00  30.0  3
 L9Q  Var_04  C5   C4   O4P  P    -131.07  30.0  3
 L9Q  Var_05  O1P  P    O3P  C1   -179.42  30.0  3
 L9Q  Var_06  C32  C31  O2   C2   -178.11  30.0  1
 L9Q  Var_07  C33  C32  C31  O2   -172.99  30.0  2
 L9Q  Var_08  C12  C11  O3   C3   -170.25  30.0  2
 L9Q  Var_09  C13  C12  C11  O3   -162.34  30.0  2
 L9Q  Var_10  O3P  P    O4P  C4   -161.81  30.0  2
 L9Q  Var_11  C14  C13  C12  C11  -178.73  30.0  3
 L9Q  Var_12  C15  C14  C13  C12  -178.31  30.0  2
 L9Q  Var_13  C16  C15  C14  C13   179.15  30.0  2
 L9Q  Var_14  C17  C16  C15  C14  -177.72  30.0  2
 L9Q  Var_15  C18  C17  C16  C15   178.93  30.0  3
 L9Q  Var_16  C19  C18  C17  C16  -178.51  30.0  3
 L9Q  Var_17  C20  C19  C18  C17   179.09  30.0  2
 L9Q  Var_18  C21  C20  C19  C18  -179.07  30.0  3
 L9Q  Var_19  C22  C21  C20  C19   179.32  30.0  1
 L9Q  Var_20  C23  C22  C21  C20  -179.34  30.0  3
 L9Q  Var_21  C24  C23  C22  C21   179.52  30.0  1
 L9Q  Var_22  C25  C24  C23  C22  -179.47  30.0  3
 L9Q  Var_23  C26  C25  C24  C23   179.70  30.0  1
 L9Q  Var_24  C27  C26  C25  C24  -179.48  30.0  3
 L9Q  Var_25  C28  C27  C26  C25   179.95  30.0  1
 L9Q  Var_26  C34  C33  C32  C31  -178.59  30.0  3
 L9Q  Var_27  C35  C34  C33  C32  -177.60  30.0  1
 L9Q  Var_28  C36  C35  C34  C33  -178.48  30.0  3
 L9Q  Var_29  C37  C36  C35  C34  -176.01  30.0  1
 L9Q  Var_30  C38  C37  C36  C35  -178.60  30.0  3
 L9Q  Var_31  C39  C38  C37  C36  -179.22  30.0  1
 L9Q  Var_32  C40  C39  C38  C37   114.58  30.0  2
 L9Q  Var_33  C42  C41  C40  C39   116.68  30.0  3
 L9Q  Var_34  C43  C42  C41  C40   179.74  30.0  3
 L9Q  Var_35  C44  C43  C42  C41  -179.40  30.0  3
 L9Q  Var_36  C45  C44  C43  C42  -178.67  30.0  3
 L9Q  Var_37  C46  C45  C44  C43  -179.81  30.0  3
 L9Q  Var_38  C47  C46  C45  C44  -179.56  30.0  3
 L9Q  Var_39  C48  C47  C46  C45  -179.93  30.0  3
 L9Q  Var_40  HN   N    C5   C4     69.99  30.0  3
 L9Q  Var_41  H3   C3   O3   C11    41.72  30.0  3
 L9Q  Var_42  H28  C28  C27  C26   -58.92  30.0  3
 L9Q  Var_43  H48  C48  C47  C46   -59.75  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
 L9Q  chir_02  C2  C1  C3  O2  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
 L9Q  plan-1  O3   0.020
 L9Q  plan-1  C11  0.020
 L9Q  plan-1  O11  0.020
 L9Q  plan-1  C12  0.020
 L9Q  plan-2  O2   0.020
 L9Q  plan-2  C31  0.020
 L9Q  plan-2  O31  0.020
 L9Q  plan-2  C32  0.020
 L9Q  plan-3  C38  0.020
 L9Q  plan-3  C39  0.020
 L9Q  plan-3  C40  0.020
 L9Q  plan-3  C41  0.020
 L9Q  plan-3  H39  0.020
 L9Q  plan-3  H40  0.020

