# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 11:37:34 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: (4R,7R)-7-(dodecanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahenicosan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
#
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
 PLC  PLC  '(4R,7R)-7-(dodecanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahenicosan-1-aminium 4-oxide'  ligand  106  42  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PLC
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
 PLC  C1    C  CH2    0  -0.170  -3.5573   2.2242   -0.8672
 PLC  C2    C  CH1    0  -0.061  -2.3209   3.0239   -1.2307
 PLC  C3    C  CH2    0  -0.191  -1.5567   3.6171   -0.0685
 PLC  C4    C  CH2    0  -0.188  -4.1173  -2.2339    1.3917
 PLC  C5    C  CH2    0  -0.344  -3.2877  -2.8484    2.4951
 PLC  C6    C  CH3    0  -0.567  -4.4789  -1.6597    4.3077
 PLC  C7    C  CH3    0  -0.551  -2.4831  -2.9635    4.7638
 PLC  C8    C  CH3    0  -0.563  -2.2966  -0.8550    3.5983
 PLC  C1'   C  CH2    0  -0.586  -0.5119   1.2498   -3.9189
 PLC  C2'   C  CH2    0  -0.418  -0.4696   1.3009   -5.4379
 PLC  C3'   C  CH2    0  -0.416   0.5979   0.3723   -6.0028
 PLC  C4'   C  CH2    0  -0.413   0.6891   0.4242   -7.5224
 PLC  C5'   C  CH2    0  -0.412   1.7565  -0.5043   -8.0876
 PLC  C6'   C  CH2    0  -0.412   1.8671  -0.4450   -9.6060
 PLC  C7'   C  CH2    0  -0.411   2.9389  -1.3720  -10.1661
 PLC  C8'   C  CH2    0  -0.411   3.0576  -1.3106  -11.6839
 PLC  C9'   C  CH2    0  -0.406   4.1317  -2.2360  -12.2418
 PLC  CA'   C  CH2    0  -0.418   4.2501  -2.1774  -13.7599
 PLC  CB'   C  CH3    0  -0.662   5.3272  -3.1033  -14.3079
 PLC  CB    C  C      0   0.612  -0.3334   2.9195    1.8180
 PLC  C1B   C  CH2    0  -0.591   0.2841   1.7225    2.4870
 PLC  C2B   C  CH2    0  -0.421   0.7637   1.9913    3.9041
 PLC  C3B   C  CH2    0  -0.416   1.3672   0.7502    4.5490
 PLC  C4B   C  CH2    0  -0.412   1.8721   1.0098    5.9627
 PLC  C5B   C  CH2    0  -0.412   2.4750  -0.2228    6.6236
 PLC  C6B   C  CH2    0  -0.412   2.9962   0.0487    8.0297
 PLC  C7B   C  CH2    0  -0.411   3.6059  -1.1780    8.6960
 PLC  C8B   C  CH2    0  -0.411   4.1341  -0.8987   10.0981
 PLC  C9B   C  CH2    0  -0.406   4.7499  -2.1214   10.7657
 PLC  CAA   C  CH2    0  -0.419   5.2768  -1.8416   12.1684
 PLC  CBA   C  CH3    0  -0.662   5.8972  -3.0681   12.8227
 PLC  O'    O  O      0  -0.449  -2.4265   2.7116   -3.9191
 PLC  OB    O  O      0  -0.455  -0.2828   4.0516    2.2310
 PLC  O2    O  O2     0  -0.465  -1.4002   2.2357   -1.9896
 PLC  O3    O  O2     0  -0.444  -0.9461   2.5800    0.6909
 PLC  O1P   O  O      0  -0.787  -5.4854  -0.1182   -0.4849
 PLC  O2P   O  OP    -1  -0.777  -4.8072   0.8226    1.8329
 PLC  O3P   O  O2     0  -0.597  -3.2077   1.0439   -0.1794
 PLC  O4P   O  O2     0  -0.608  -3.4850  -1.1205    0.8034
 PLC  N     N  NT     1  -0.378  -3.1482  -2.0661    3.7764
 PLC  P     P  P      0   1.360  -4.4233   0.2043    0.5193
 PLC  H11   H  HCH2   0   0.226  -4.1974   2.8791   -0.2628
 PLC  H12   H  HCH2   0   0.235  -4.1128   1.9903   -1.7807
 PLC  H2    H  HCH1   0   0.274  -2.6696   3.8783   -1.8198
 PLC  H31   H  HCH2   0   0.247  -2.2514   4.1956    0.5445
 PLC  H32   H  HCH2   0   0.256  -0.7935   4.3020   -0.4470
 PLC  H41   H  HCH2   0   0.238  -5.1250  -2.0120    1.7558
 PLC  H42   H  HCH2   0   0.263  -4.2347  -3.0279    0.6480
 PLC  H51   H  HCH2   0   0.305  -3.7552  -3.7942    2.7696
 PLC  H52   H  HCH2   0   0.307  -2.2762  -3.0624    2.1499
 PLC  H61   H  HCH3   0   0.297  -4.9142  -0.9040    3.6598
 PLC  H62   H  HCH3   0   0.292  -5.1242  -2.5327    4.3619
 PLC  H63   H  HCH3   0   0.296  -4.3422  -1.2460    5.3037
 PLC  H71   H  HCH3   0   0.294  -2.3502  -2.4256    5.6982
 PLC  H72   H  HCH3   0   0.296  -1.5153  -3.2660    4.3725
 PLC  H73   H  HCH3   0   0.297  -3.1029  -3.8402    4.9302
 PLC  H81   H  HCH3   0   0.307  -2.8214  -0.1170    3.0028
 PLC  H82   H  HCH3   0   0.284  -2.0813  -0.4405    4.5805
 PLC  H83   H  HCH3   0   0.283  -1.3699  -1.1506    3.1141
 PLC  H1'1  H  HCH2   0   0.270   0.4637   1.5058   -3.4963
 PLC  H1'2  H  HCH2   0   0.278  -0.7197   0.2290   -3.5785
 PLC  H2'1  H  HCH2   0   0.226  -1.4446   1.0265   -5.8483
 PLC  H2'2  H  HCH2   0   0.225  -0.2706   2.3248   -5.7666
 PLC  H3'1  H  HCH2   0   0.212   1.5714   0.6325   -5.5731
 PLC  H3'2  H  HCH2   0   0.213   0.3908  -0.6554   -5.6851
 PLC  H4'1  H  HCH2   0   0.209  -0.2839   0.1658   -7.9547
 PLC  H4'2  H  HCH2   0   0.209   0.8986   1.4520   -7.8382
 PLC  H5'1  H  HCH2   0   0.207   2.7263  -0.2516   -7.6444
 PLC  H5'2  H  HCH2   0   0.207   1.5415  -1.5332   -7.7788
 PLC  H6'1  H  HCH2   0   0.206   0.8987  -0.6992  -10.0513
 PLC  H6'2  H  HCH2   0   0.206   2.0816   0.5842   -9.9144
 PLC  H7'1  H  HCH2   0   0.206   2.7227  -2.4016   -9.8601
 PLC  H7'2  H  HCH2   0   0.206   3.9058  -1.1195   -9.7168
 PLC  H8'1  H  HCH2   0   0.206   2.0913  -1.5645  -12.1340
 PLC  H8'2  H  HCH2   0   0.206   3.2727  -0.2807  -11.9898
 PLC  H9'1  H  HCH2   0   0.205   5.0986  -1.9810  -11.7934
 PLC  H9'2  H  HCH2   0   0.205   3.9184  -3.2659  -11.9348
 PLC  HT'1  H  HCH2   0   0.209   3.2848  -2.4334  -14.2076
 PLC  HT'2  H  HCH2   0   0.210   4.4626  -1.1485  -14.0667
 PLC  HE'1  H  HCH3   0   0.225   5.3842  -3.0518  -15.3959
 PLC  HE'2  H  HCH3   0   0.216   6.3107  -2.8416  -13.9130
 PLC  HE'3  H  HCH3   0   0.215   5.1309  -4.1422  -14.0359
 PLC  H1A1  H  HCH2   0   0.281   1.1170   1.3821    1.8616
 PLC  H1A2  H  HCH2   0   0.264  -0.4418   0.9064    2.4681
 PLC  H2A1  H  HCH2   0   0.226  -0.0694   2.3494    4.5157
 PLC  H2A2  H  HCH2   0   0.228   1.5073   2.7920    3.8942
 PLC  H3A1  H  HCH2   0   0.215   2.1916   0.3790    3.9306
 PLC  H3A2  H  HCH2   0   0.205   0.6221  -0.0531    4.5738
 PLC  H4A1  H  HCH2   0   0.209   1.0480   1.3867    6.5785
 PLC  H4A2  H  HCH2   0   0.210   2.6206   1.8089    5.9350
 PLC  H5A1  H  HCH2   0   0.207   3.2922  -0.6054    6.0020
 PLC  H5A2  H  HCH2   0   0.207   1.7239  -1.0195    6.6625
 PLC  H6A1  H  HCH2   0   0.206   2.1790   0.4314    8.6516
 PLC  H6A2  H  HCH2   0   0.207   3.7448   0.8476    7.9880
 PLC  H7A1  H  HCH2   0   0.206   4.4204  -1.5631    8.0721
 PLC  H7A2  H  HCH2   0   0.206   2.8570  -1.9762    8.7436
 PLC  H8A1  H  HCH2   0   0.206   3.3189  -0.5154   10.7223
 PLC  H8A2  H  HCH2   0   0.206   4.8803  -0.0979   10.0494
 PLC  H9A1  H  HCH2   0   0.205   5.5662  -2.5035   10.1422
 PLC  H9A2  H  HCH2   0   0.205   4.0053  -2.9238   10.8144
 PLC  HTA1  H  HCH2   0   0.209   4.4601  -1.4635   12.7915
 PLC  HTA2  H  HCH2   0   0.210   6.0181  -1.0381   12.1217
 PLC  HEA1  H  HCH3   0   0.216   6.7423  -3.4383   12.2392
 PLC  HEA2  H  HCH3   0   0.215   5.1737  -3.8815   12.9054
 PLC  HEA3  H  HCH3   0   0.225   6.2619  -2.8480   13.8267
 PLC  C'    C  C      0   0.612  -1.5534   2.1469   -3.3102

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
 PLC  C1   C2    single  1.517  0.020  1.517
 PLC  C1   O3P   single  1.410  0.020  1.410
 PLC  C1   H11   single  0.970  0.020  1.090
 PLC  C1   H12   single  0.970  0.020  1.090
 PLC  C2   C3    single  1.512  0.020  1.512
 PLC  C2   O2    single  1.430  0.020  1.430
 PLC  C2   H2    single  0.970  0.020  1.090
 PLC  C3   O3    single  1.423  0.020  1.423
 PLC  C3   H31   single  0.970  0.020  1.090
 PLC  C3   H32   single  0.970  0.020  1.090
 PLC  C4   C5    single  1.511  0.020  1.511
 PLC  C4   O4P   single  1.409  0.020  1.409
 PLC  C4   H41   single  0.970  0.020  1.090
 PLC  C4   H42   single  0.970  0.020  1.090
 PLC  C5   N     single  1.508  0.020  1.508
 PLC  C5   H51   single  0.970  0.020  1.090
 PLC  C5   H52   single  0.970  0.020  1.090
 PLC  C6   N     single  1.489  0.020  1.489
 PLC  C6   H61   single  0.970  0.020  1.090
 PLC  C6   H62   single  0.970  0.020  1.090
 PLC  C6   H63   single  0.970  0.020  1.090
 PLC  C7   N     single  1.491  0.020  1.491
 PLC  C7   H71   single  0.970  0.020  1.090
 PLC  C7   H72   single  0.970  0.020  1.090
 PLC  C7   H73   single  0.970  0.020  1.090
 PLC  C8   N     single  1.491  0.020  1.491
 PLC  C8   H81   single  0.970  0.020  1.090
 PLC  C8   H82   single  0.970  0.020  1.090
 PLC  C8   H83   single  0.970  0.020  1.090
 PLC  C'   C1'   single  1.503  0.020  1.503
 PLC  C'   O'    double  1.205  0.020  1.205
 PLC  C'   O2    single  1.332  0.020  1.332
 PLC  C1'  C2'   single  1.520  0.020  1.520
 PLC  C1'  H1'1  single  0.970  0.020  1.090
 PLC  C1'  H1'2  single  0.970  0.020  1.090
 PLC  C2'  C3'   single  1.523  0.020  1.523
 PLC  C2'  H2'1  single  0.970  0.020  1.090
 PLC  C2'  H2'2  single  0.970  0.020  1.090
 PLC  C3'  C4'   single  1.523  0.020  1.523
 PLC  C3'  H3'1  single  0.970  0.020  1.090
 PLC  C3'  H3'2  single  0.970  0.020  1.090
 PLC  C4'  C5'   single  1.523  0.020  1.523
 PLC  C4'  H4'1  single  0.970  0.020  1.090
 PLC  C4'  H4'2  single  0.970  0.020  1.090
 PLC  C5'  C6'   single  1.524  0.020  1.524
 PLC  C5'  H5'1  single  0.970  0.020  1.090
 PLC  C5'  H5'2  single  0.970  0.020  1.090
 PLC  C6'  C7'   single  1.524  0.020  1.524
 PLC  C6'  H6'1  single  0.970  0.020  1.090
 PLC  C6'  H6'2  single  0.970  0.020  1.090
 PLC  C7'  C8'   single  1.524  0.020  1.524
 PLC  C7'  H7'1  single  0.970  0.020  1.090
 PLC  C7'  H7'2  single  0.970  0.020  1.090
 PLC  C8'  C9'   single  1.524  0.020  1.524
 PLC  C8'  H8'1  single  0.970  0.020  1.090
 PLC  C8'  H8'2  single  0.970  0.020  1.090
 PLC  C9'  CA'   single  1.524  0.020  1.524
 PLC  C9'  H9'1  single  0.970  0.020  1.090
 PLC  C9'  H9'2  single  0.970  0.020  1.090
 PLC  CA'  CB'   single  1.522  0.020  1.522
 PLC  CA'  HT'1  single  0.970  0.020  1.090
 PLC  CA'  HT'2  single  0.970  0.020  1.090
 PLC  CB'  HE'1  single  0.970  0.020  1.090
 PLC  CB'  HE'2  single  0.970  0.020  1.090
 PLC  CB'  HE'3  single  0.970  0.020  1.090
 PLC  CB   C1B   single  1.504  0.020  1.504
 PLC  CB   OB    double  1.206  0.020  1.206
 PLC  CB   O3    single  1.327  0.020  1.327
 PLC  C1B  C2B   single  1.520  0.020  1.520
 PLC  C1B  H1A1  single  0.970  0.020  1.090
 PLC  C1B  H1A2  single  0.970  0.020  1.090
 PLC  C2B  C3B   single  1.523  0.020  1.523
 PLC  C2B  H2A1  single  0.970  0.020  1.090
 PLC  C2B  H2A2  single  0.970  0.020  1.090
 PLC  C3B  C4B   single  1.523  0.020  1.523
 PLC  C3B  H3A1  single  0.970  0.020  1.090
 PLC  C3B  H3A2  single  0.970  0.020  1.090
 PLC  C4B  C5B   single  1.523  0.020  1.523
 PLC  C4B  H4A1  single  0.970  0.020  1.090
 PLC  C4B  H4A2  single  0.970  0.020  1.090
 PLC  C5B  C6B   single  1.524  0.020  1.524
 PLC  C5B  H5A1  single  0.970  0.020  1.090
 PLC  C5B  H5A2  single  0.970  0.020  1.090
 PLC  C6B  C7B   single  1.523  0.020  1.523
 PLC  C6B  H6A1  single  0.970  0.020  1.090
 PLC  C6B  H6A2  single  0.970  0.020  1.090
 PLC  C7B  C8B   single  1.524  0.020  1.524
 PLC  C7B  H7A1  single  0.970  0.020  1.090
 PLC  C7B  H7A2  single  0.970  0.020  1.090
 PLC  C8B  C9B   single  1.523  0.020  1.523
 PLC  C8B  H8A1  single  0.970  0.020  1.090
 PLC  C8B  H8A2  single  0.970  0.020  1.090
 PLC  C9B  CAA   single  1.524  0.020  1.524
 PLC  C9B  H9A1  single  0.970  0.020  1.090
 PLC  C9B  H9A2  single  0.970  0.020  1.090
 PLC  CAA  CBA   single  1.522  0.020  1.522
 PLC  CAA  HTA1  single  0.970  0.020  1.090
 PLC  CAA  HTA2  single  0.970  0.020  1.090
 PLC  CBA  HEA1  single  0.970  0.020  1.090
 PLC  CBA  HEA2  single  0.970  0.020  1.090
 PLC  CBA  HEA3  single  0.970  0.020  1.090
 PLC  O1P  P     deloc   1.497  0.020  1.497
 PLC  O2P  P     deloc   1.502  0.020  1.502
 PLC  O3P  P     single  1.634  0.020  1.634
 PLC  O4P  P     single  1.648  0.020  1.648

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
 PLC  H12   C1   H11   106.93  3.000
 PLC  H12   C1   O3P   110.74  3.000
 PLC  H11   C1   O3P   112.06  3.000
 PLC  H12   C1   C2    109.05  3.000
 PLC  H11   C1   C2    107.03  3.000
 PLC  O3P   C1   C2    110.87  3.000
 PLC  H2    C2   O2    110.46  3.000
 PLC  H2    C2   C3    105.57  3.000
 PLC  O2    C2   C3    107.38  3.000
 PLC  H2    C2   C1    106.31  3.000
 PLC  O2    C2   C1    111.19  3.000
 PLC  C3    C2   C1    115.77  3.000
 PLC  H32   C3   H31   107.85  3.000
 PLC  H32   C3   O3    109.99  3.000
 PLC  H31   C3   O3    111.06  3.000
 PLC  H32   C3   C2    109.43  3.000
 PLC  H31   C3   C2    108.52  3.000
 PLC  O3    C3   C2    109.94  3.000
 PLC  H42   C4   H41   105.94  3.000
 PLC  H42   C4   O4P   109.74  3.000
 PLC  H41   C4   O4P   113.07  3.000
 PLC  H42   C4   C5    105.08  3.000
 PLC  H41   C4   C5    110.19  3.000
 PLC  O4P   C4   C5    112.32  3.000
 PLC  H52   C5   H51   107.90  3.000
 PLC  H52   C5   N     106.57  3.000
 PLC  H51   C5   N     106.01  3.000
 PLC  H52   C5   C4    110.98  3.000
 PLC  H51   C5   C4    107.53  3.000
 PLC  N     C5   C4    117.41  3.000
 PLC  H63   C6   H62   109.55  3.000
 PLC  H63   C6   H61   109.40  3.000
 PLC  H62   C6   H61   110.52  3.000
 PLC  H63   C6   N     108.56  3.000
 PLC  H62   C6   N     109.21  3.000
 PLC  H61   C6   N     109.58  3.000
 PLC  H73   C7   H72   109.79  3.000
 PLC  H73   C7   H71   109.73  3.000
 PLC  H72   C7   H71   109.79  3.000
 PLC  H73   C7   N     109.44  3.000
 PLC  H72   C7   N     109.05  3.000
 PLC  H71   C7   N     109.04  3.000
 PLC  H83   C8   H82   109.71  3.000
 PLC  H83   C8   H81   110.70  3.000
 PLC  H82   C8   H81   109.43  3.000
 PLC  H83   C8   N     108.62  3.000
 PLC  H82   C8   N     108.34  3.000
 PLC  H81   C8   N     110.00  3.000
 PLC  H1'2  C1'  H1'1  105.50  3.000
 PLC  H1'2  C1'  C2'   110.30  3.000
 PLC  H1'1  C1'  C2'   110.69  3.000
 PLC  H1'2  C1'  C'    107.38  3.000
 PLC  H1'1  C1'  C'    108.78  3.000
 PLC  C2'   C1'  C'    113.81  3.000
 PLC  H2'2  C2'  H2'1  106.53  3.000
 PLC  H2'2  C2'  C3'   109.38  3.000
 PLC  H2'1  C2'  C3'   109.44  3.000
 PLC  H2'2  C2'  C1'   109.69  3.000
 PLC  H2'1  C2'  C1'   109.99  3.000
 PLC  C3'   C2'  C1'   111.68  3.000
 PLC  H3'2  C3'  H3'1  106.08  3.000
 PLC  H3'2  C3'  C4'   109.42  3.000
 PLC  H3'1  C3'  C4'   109.27  3.000
 PLC  H3'2  C3'  C2'   109.38  3.000
 PLC  H3'1  C3'  C2'   109.42  3.000
 PLC  C4'   C3'  C2'   113.02  3.000
 PLC  H4'2  C4'  H4'1  106.11  3.000
 PLC  H4'2  C4'  C5'   109.32  3.000
 PLC  H4'1  C4'  C5'   109.40  3.000
 PLC  H4'2  C4'  C3'   109.33  3.000
 PLC  H4'1  C4'  C3'   109.42  3.000
 PLC  C5'   C4'  C3'   113.04  3.000
 PLC  H5'2  C5'  H5'1  106.04  3.000
 PLC  H5'2  C5'  C6'   109.37  3.000
 PLC  H5'1  C5'  C6'   109.26  3.000
 PLC  H5'2  C5'  C4'   109.28  3.000
 PLC  H5'1  C5'  C4'   109.24  3.000
 PLC  C6'   C5'  C4'   113.38  3.000
 PLC  H6'2  C6'  H6'1  106.06  3.000
 PLC  H6'2  C6'  C7'   109.29  3.000
 PLC  H6'1  C6'  C7'   109.34  3.000
 PLC  H6'2  C6'  C5'   109.34  3.000
 PLC  H6'1  C6'  C5'   109.38  3.000
 PLC  C7'   C6'  C5'   113.19  3.000
 PLC  H7'2  C7'  H7'1  106.03  3.000
 PLC  H7'2  C7'  C8'   109.30  3.000
 PLC  H7'1  C7'  C8'   109.36  3.000
 PLC  H7'2  C7'  C6'   109.26  3.000
 PLC  H7'1  C7'  C6'   109.28  3.000
 PLC  C8'   C7'  C6'   113.36  3.000
 PLC  H8'2  C8'  H8'1  106.04  3.000
 PLC  H8'2  C8'  C9'   109.28  3.000
 PLC  H8'1  C8'  C9'   109.30  3.000
 PLC  H8'2  C8'  C7'   109.35  3.000
 PLC  H8'1  C8'  C7'   109.34  3.000
 PLC  C9'   C8'  C7'   113.28  3.000
 PLC  H9'2  C9'  H9'1  106.01  3.000
 PLC  H9'2  C9'  CA'   109.30  3.000
 PLC  H9'1  C9'  CA'   109.28  3.000
 PLC  H9'2  C9'  C8'   109.33  3.000
 PLC  H9'1  C9'  C8'   109.32  3.000
 PLC  CA'   C9'  C8'   113.34  3.000
 PLC  HT'2  CA'  HT'1  106.05  3.000
 PLC  HT'2  CA'  CB'   109.48  3.000
 PLC  HT'1  CA'  CB'   109.54  3.000
 PLC  HT'2  CA'  C9'   109.30  3.000
 PLC  HT'1  CA'  C9'   109.27  3.000
 PLC  CB'   CA'  C9'   112.96  3.000
 PLC  HE'3  CB'  HE'2  107.46  3.000
 PLC  HE'3  CB'  HE'1  107.63  3.000
 PLC  HE'2  CB'  HE'1  107.60  3.000
 PLC  HE'3  CB'  CA'   111.21  3.000
 PLC  HE'2  CB'  CA'   111.18  3.000
 PLC  HE'1  CB'  CA'   111.55  3.000
 PLC  O3    CB   OB    123.39  3.000
 PLC  O3    CB   C1B   111.34  3.000
 PLC  OB    CB   C1B   125.27  3.000
 PLC  H1A2  C1B  H1A1  105.26  3.000
 PLC  H1A2  C1B  C2B   110.97  3.000
 PLC  H1A1  C1B  C2B   110.32  3.000
 PLC  H1A2  C1B  CB    108.30  3.000
 PLC  H1A1  C1B  CB    107.78  3.000
 PLC  C2B   C1B  CB    113.80  3.000
 PLC  H2A2  C2B  H2A1  106.47  3.000
 PLC  H2A2  C2B  C3B   109.34  3.000
 PLC  H2A1  C2B  C3B   109.38  3.000
 PLC  H2A2  C2B  C1B   109.62  3.000
 PLC  H2A1  C2B  C1B   109.81  3.000
 PLC  C3B   C2B  C1B   112.06  3.000
 PLC  H3A2  C3B  H3A1  106.02  3.000
 PLC  H3A2  C3B  C4B   109.22  3.000
 PLC  H3A1  C3B  C4B   109.40  3.000
 PLC  H3A2  C3B  C2B   109.72  3.000
 PLC  H3A1  C3B  C2B   109.59  3.000
 PLC  C4B   C3B  C2B   112.67  3.000
 PLC  H4A2  C4B  H4A1  106.10  3.000
 PLC  H4A2  C4B  C5B   109.32  3.000
 PLC  H4A1  C4B  C5B   109.40  3.000
 PLC  H4A2  C4B  C3B   109.11  3.000
 PLC  H4A1  C4B  C3B   109.32  3.000
 PLC  C5B   C4B  C3B   113.33  3.000
 PLC  H5A2  C5B  H5A1  106.11  3.000
 PLC  H5A2  C5B  C6B   109.35  3.000
 PLC  H5A1  C5B  C6B   109.30  3.000
 PLC  H5A2  C5B  C4B   109.42  3.000
 PLC  H5A1  C5B  C4B   109.37  3.000
 PLC  C6B   C5B  C4B   113.05  3.000
 PLC  H6A2  C6B  H6A1  106.05  3.000
 PLC  H6A2  C6B  C7B   109.29  3.000
 PLC  H6A1  C6B  C7B   109.36  3.000
 PLC  H6A2  C6B  C5B   109.18  3.000
 PLC  H6A1  C6B  C5B   109.32  3.000
 PLC  C7B   C6B  C5B   113.39  3.000
 PLC  H7A2  C7B  H7A1  106.07  3.000
 PLC  H7A2  C7B  C8B   109.29  3.000
 PLC  H7A1  C7B  C8B   109.30  3.000
 PLC  H7A2  C7B  C6B   109.40  3.000
 PLC  H7A1  C7B  C6B   109.36  3.000
 PLC  C8B   C7B  C6B   113.17  3.000
 PLC  H8A2  C8B  H8A1  106.04  3.000
 PLC  H8A2  C8B  C9B   109.32  3.000
 PLC  H8A1  C8B  C9B   109.38  3.000
 PLC  H8A2  C8B  C7B   109.21  3.000
 PLC  H8A1  C8B  C7B   109.29  3.000
 PLC  C9B   C8B  C7B   113.34  3.000
 PLC  H9A2  C9B  H9A1  106.03  3.000
 PLC  H9A2  C9B  CAA   109.17  3.000
 PLC  H9A1  C9B  CAA   109.27  3.000
 PLC  H9A2  C9B  C8B   109.43  3.000
 PLC  H9A1  C9B  C8B   109.37  3.000
 PLC  CAA   C9B  C8B   113.31  3.000
 PLC  HTA2  CAA  HTA1  106.03  3.000
 PLC  HTA2  CAA  CBA   109.51  3.000
 PLC  HTA1  CAA  CBA   109.73  3.000
 PLC  HTA2  CAA  C9B   109.25  3.000
 PLC  HTA1  CAA  C9B   109.23  3.000
 PLC  CBA   CAA  C9B   112.86  3.000
 PLC  HEA3  CBA  HEA2  107.60  3.000
 PLC  HEA3  CBA  HEA1  107.55  3.000
 PLC  HEA2  CBA  HEA1  107.51  3.000
 PLC  HEA3  CBA  CAA   111.67  3.000
 PLC  HEA2  CBA  CAA   111.27  3.000
 PLC  HEA1  CBA  CAA   111.03  3.000
 PLC  C'    O2   C2    119.26  3.000
 PLC  CB    O3   C3    117.71  3.000
 PLC  P     O3P  C1    117.01  3.000
 PLC  P     O4P  C4    116.85  3.000
 PLC  C8    N    C7    108.25  3.000
 PLC  C8    N    C6    109.34  3.000
 PLC  C7    N    C6    109.06  3.000
 PLC  C8    N    C5    111.88  3.000
 PLC  C7    N    C5    106.97  3.000
 PLC  C6    N    C5    111.23  3.000
 PLC  O4P   P    O3P    93.62  3.000
 PLC  O4P   P    O2P   109.01  3.000
 PLC  O3P   P    O2P   110.65  3.000
 PLC  O4P   P    O1P   110.27  3.000
 PLC  O3P   P    O1P   110.59  3.000
 PLC  O2P   P    O1P   119.61  3.000
 PLC  O2    C'   O'    123.57  3.000
 PLC  O2    C'   C1'   111.19  3.000
 PLC  O'    C'   C1'   125.24  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
 PLC  Var_01  O1P   P    O3P  C1     54.65  30.0  3
 PLC  Var_02  C1'   C'   O2   C2   -178.57  30.0  2
 PLC  Var_03  C1B   CB   O3   C3   -178.77  30.0  1
 PLC  Var_04  C6    N    C5   C4     52.15  30.0  3
 PLC  Var_05  C3'   C2'  C1'  C'   -179.83  30.0  3
 PLC  Var_06  C4'   C3'  C2'  C1'  -178.65  30.0  3
 PLC  Var_07  C5'   C4'  C3'  C2'   180.00  30.0  3
 PLC  Var_08  C6'   C5'  C4'  C3'  -179.24  30.0  3
 PLC  Var_09  C7'   C6'  C5'  C4'   179.82  30.0  3
 PLC  Var_10  C8'   C7'  C6'  C5'  -179.71  30.0  3
 PLC  Var_11  C9'   C8'  C7'  C6'   179.88  30.0  3
 PLC  Var_12  CA'   C9'  C8'  C7'   179.91  30.0  3
 PLC  Var_13  CB'   CA'  C9'  C8'   179.91  30.0  3
 PLC  Var_14  C3B   C2B  C1B  CB    179.36  30.0  3
 PLC  Var_15  C4B   C3B  C2B  C1B   179.12  30.0  3
 PLC  Var_16  C5B   C4B  C3B  C2B   179.82  30.0  3
 PLC  Var_17  C6B   C5B  C4B  C3B   179.17  30.0  3
 PLC  Var_18  C7B   C6B  C5B  C4B  -179.78  30.0  3
 PLC  Var_19  C8B   C7B  C6B  C5B   179.61  30.0  3
 PLC  Var_20  C9B   C8B  C7B  C6B  -179.76  30.0  3
 PLC  Var_21  CAA   C9B  C8B  C7B  -179.95  30.0  3
 PLC  Var_22  CBA   CAA  C9B  C8B  -179.66  30.0  3
 PLC  Var_23  N     C5   C4   O4P    70.69  30.0  3
 PLC  Var_24  H61   C6   N    C5    -69.72  30.0  3
 PLC  Var_25  H71   C7   N    C5    179.05  30.0  3
 PLC  Var_26  H81   C8   N    C5     70.86  30.0  3
 PLC  Var_27  HE'1  CB'  CA'  C9'   179.34  30.0  3
 PLC  Var_28  H31   C3   O3   CB    -54.01  30.0  1
 PLC  Var_29  HEA1  CBA  CAA  C9B    60.31  30.0  3
 PLC  Var_30  H11   C1   O3P  P      49.76  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
 PLC  chir_01  C2  C1  C3  O2  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
 PLC  plan-1  C1'  0.020
 PLC  plan-1  O'   0.020
 PLC  plan-1  O2   0.020
 PLC  plan-1  C'   0.020
 PLC  plan-2  CB   0.020
 PLC  plan-2  C1B  0.020
 PLC  plan-2  OB   0.020
 PLC  plan-2  O3   0.020

