# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 10:46:26 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  107  42  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.225  -3.0796   2.7466    0.1253
 PLC  C2    C  CH1   0  -0.015  -1.8458   3.3955   -0.4734
 PLC  C3    C  CH2   0  -0.227  -0.8595   3.9845    0.5138
 PLC  C4    C  CH2   0  -0.249  -0.8756  -1.6885    0.5827
 PLC  C5    C  CH2   0  -0.342   0.0750  -1.6770   -0.5932
 PLC  C6    C  CH3   0  -0.553   2.2033  -2.0165    0.5962
 PLC  C7    C  CH3   0  -0.546   2.1697  -1.1338   -1.6586
 PLC  C8    C  CH3   0  -0.546   1.4382   0.2554    0.1880
 PLC  C1'   C  CH2   0  -0.630  -0.6738   1.2974   -3.2792
 PLC  C2'   C  CH2   0  -0.407  -0.8160   1.3006   -4.7919
 PLC  C3'   C  CH2   0  -0.421   0.0106   0.1903   -5.4286
 PLC  C4'   C  CH2   0  -0.413  -0.0891   0.1731   -6.9482
 PLC  C5'   C  CH2   0  -0.412   0.6868  -0.9700   -7.5898
 PLC  C6'   C  CH2   0  -0.412   0.5962  -0.9754   -9.1107
 PLC  C7'   C  CH2   0  -0.411   1.3349  -2.1404   -9.7572
 PLC  C8'   C  CH2   0  -0.411   1.2449  -2.1386  -11.2782
 PLC  C9'   C  CH2   0  -0.406   1.9633  -3.3142  -11.9282
 PLC  CA'   C  CH2   0  -0.418   1.8662  -3.3141  -13.4490
 PLC  CB'   C  CH3   0  -0.662   2.5837  -4.4938  -14.0901
 PLC  CB    C  C     0   0.626  -0.7648   2.9375    2.6478
 PLC  C1B   C  CH2   0  -0.599  -0.0766   1.8449    3.4162
 PLC  C2B   C  CH2   0  -0.412  -0.1609   2.0040    4.9264
 PLC  C3B   C  CH2   0  -0.415   0.4969   0.8351    5.6492
 PLC  C4B   C  CH2   0  -0.412   0.5715   1.0285    7.1582
 PLC  C5B   C  CH2   0  -0.412   1.1708  -0.1726    7.8805
 PLC  C6B   C  CH2   0  -0.412   1.4124   0.0695    9.3651
 PLC  C7B   C  CH2   0  -0.411   2.0039  -1.1400   10.0793
 PLC  C8B   C  CH2   0  -0.411   2.3292  -0.8791   11.5451
 PLC  C9B   C  CH2   0  -0.406   2.9315  -2.0882   12.2501
 PLC  CAA   C  CH2   0  -0.418   3.2987  -1.8203   13.7050
 PLC  CBA   C  CH3   0  -0.662   3.9073  -3.0339   14.3941
 PLC  O'    O  O     0  -0.440  -2.4280   2.9318   -3.0702
 PLC  OB    O  O     0  -0.450  -1.6301   3.6503    3.0879
 PLC  O2    O  O2    0  -0.473  -1.1366   2.4716   -1.3017
 PLC  O3    O  O2    0  -0.458  -0.2991   3.0214    1.4003
 PLC  O1P   O  O     0  -0.694  -2.9664  -0.0442   -1.1470
 PLC  O2P   O  OH1   0  -0.724  -3.8950  -0.6867    1.1002
 PLC  O3P   O  O2    0  -0.579  -2.7642   1.5884    0.9023
 PLC  O4P   O  O2    0  -0.574  -1.3701  -0.3895    0.9002
 PLC  N     N  NT    1  -0.384   1.4579  -1.1372   -0.3473
 PLC  P     P  P     0   1.492  -2.7714   0.1160    0.3059
 PLC  H11   H  HCH2  0   0.277  -3.5629   3.4531    0.7992
 PLC  H12   H  HCH2  0   0.271  -3.7951   2.5039   -0.6616
 PLC  H2    H  HCH1  0   0.281  -2.2044   4.2432   -1.0664
 PLC  H31   H  HCH2  0   0.259  -1.3540   4.7871    1.0614
 PLC  H32   H  HCH2  0   0.274  -0.0238   4.4177   -0.0361
 PLC  H41   H  HCH2  0   0.292  -0.4166  -2.0851    1.4873
 PLC  H42   H  HCH2  0   0.294  -1.6811  -2.3779    0.3197
 PLC  H51   H  HCH2  0   0.324   0.2050  -2.7024   -0.9390
 PLC  H52   H  HCH2  0   0.305  -0.3513  -1.1042   -1.4159
 PLC  H61   H  HCH3  0   0.294   1.6939  -2.0483    1.5540
 PLC  H62   H  HCH3  0   0.300   2.2649  -3.0176    0.1787
 PLC  H63   H  HCH3  0   0.303   3.2016  -1.6128    0.7382
 PLC  H71   H  HCH3  0   0.305   3.1916  -0.7977   -1.5081
 PLC  H72   H  HCH3  0   0.279   1.6644  -0.4548   -2.3414
 PLC  H73   H  HCH3  0   0.304   2.1698  -2.1388   -2.0717
 PLC  H81   H  HCH3  0   0.300   2.4560   0.6356    0.1775
 PLC  H82   H  HCH3  0   0.288   0.8013   0.8825   -0.4284
 PLC  H83   H  HCH3  0   0.288   1.0683   0.2535    1.2069
 PLC  H1'1  H  HCH2  0   0.266   0.3716   1.4454   -2.9940
 PLC  H1'2  H  HCH2  0   0.280  -0.9739   0.3210   -2.8851
 PLC  H2'1  H  HCH2  0   0.230  -1.8660   1.1740   -5.0661
 PLC  H2'2  H  HCH2  0   0.229  -0.5021   2.2686   -5.1915
 PLC  H3'1  H  HCH2  0   0.213   1.0606   0.2998   -5.1343
 PLC  H3'2  H  HCH2  0   0.214  -0.3166  -0.7769   -5.0306
 PLC  H4'1  H  HCH2  0   0.210  -1.1426   0.1023   -7.2404
 PLC  H4'2  H  HCH2  0   0.211   0.2717   1.1278   -7.3458
 PLC  H5'1  H  HCH2  0   0.207   1.7387  -0.9112   -7.2888
 PLC  H5'2  H  HCH2  0   0.208   0.3134  -1.9235   -7.2002
 PLC  H6'1  H  HCH2  0   0.206  -0.4575  -1.0062   -9.4099
 PLC  H6'2  H  HCH2  0   0.207   0.9928  -0.0315   -9.5009
 PLC  H7'1  H  HCH2  0   0.206   0.9322  -3.0834   -9.3710
 PLC  H7'2  H  HCH2  0   0.206   2.3882  -2.1160   -9.4559
 PLC  H8'1  H  HCH2  0   0.205   0.1908  -2.1490  -11.5778
 PLC  H8'2  H  HCH2  0   0.206   1.6589  -1.2008  -11.6651
 PLC  H9'1  H  HCH2  0   0.205   3.0187  -3.3042  -11.6330
 PLC  H9'2  H  HCH2  0   0.206   1.5506  -4.2521  -11.5397
 PLC  HT'1  H  HCH2  0   0.209   0.8119  -3.3240  -13.7434
 PLC  HT'2  H  HCH2  0   0.210   2.2793  -2.3781  -13.8377
 PLC  HE'1  H  HCH3  0   0.225   2.4857  -4.4811  -15.1763
 PLC  HE'2  H  HCH3  0   0.215   3.6496  -4.4837  -13.8551
 PLC  HE'3  H  HCH3  0   0.216   2.1785  -5.4426  -13.7331
 PLC  H1A1  H  HCH2  0   0.263   0.9666   1.7824    3.0960
 PLC  H1A2  H  HCH2  0   0.273  -0.5438   0.9014    3.1120
 PLC  H2A1  H  HCH2  0   0.228  -1.2052   2.0831    5.2371
 PLC  H2A2  H  HCH2  0   0.226   0.3233   2.9388    5.2240
 PLC  H3A1  H  HCH2  0   0.212   1.5108   0.6882    5.2612
 PLC  H3A2  H  HCH2  0   0.213  -0.0508  -0.0856    5.4202
 PLC  H4A1  H  HCH2  0   0.210  -0.4280   1.2341    7.5563
 PLC  H4A2  H  HCH2  0   0.208   1.1735   1.9181    7.3736
 PLC  H5A1  H  HCH2  0   0.206   2.1200  -0.4418    7.4039
 PLC  H5A2  H  HCH2  0   0.208   0.5113  -1.0379    7.7528
 PLC  H6A1  H  HCH2  0   0.207   0.4730   0.3559    9.8508
 PLC  H6A2  H  HCH2  0   0.205   2.0886   0.9236    9.4824
 PLC  H7A1  H  HCH2  0   0.205   2.9160  -1.4536    9.5592
 PLC  H7A2  H  HCH2  0   0.206   1.3073  -1.9823   10.0052
 PLC  H8A1  H  HCH2  0   0.206   1.4209  -0.5664   12.0720
 PLC  H8A2  H  HCH2  0   0.205   3.0264  -0.0367   11.6139
 PLC  H9A1  H  HCH2  0   0.205   3.8258  -2.4143   11.7070
 PLC  H9A2  H  HCH2  0   0.205   2.2262  -2.9254   12.2038
 PLC  HTA1  H  HCH2  0   0.210   2.4070  -1.4961   14.2507
 PLC  HTA2  H  HCH2  0   0.209   4.0030  -0.9838   13.7512
 PLC  HEA1  H  HCH3  0   0.216   4.8104  -3.3653   13.8782
 PLC  HEA2  H  HCH3  0   0.215   3.2097  -3.8734   14.4079
 PLC  HEA3  H  HCH3  0   0.226   4.1796  -2.8151   15.4273
 PLC  HOP2  H  HOH1  0   0.500  -3.8611  -0.6390    2.0653
 PLC  C'    C  C     0   0.640  -1.5194   2.3190   -2.5742

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  1.430  0.020  1.430
 PLC  C1   H11   single  0.970  0.020  1.090
 PLC  C1   H12   single  0.970  0.020  1.090
 PLC  C2   C3    single  1.515  0.020  1.515
 PLC  C2   O2    single  1.429  0.020  1.429
 PLC  C2   H2    single  0.970  0.020  1.090
 PLC  C3   O3    single  1.424  0.020  1.424
 PLC  C3   H31   single  0.970  0.020  1.090
 PLC  C3   H32   single  0.970  0.020  1.090
 PLC  C4   C5    single  1.512  0.020  1.512
 PLC  C4   O4P   single  1.426  0.020  1.426
 PLC  C4   H41   single  0.970  0.020  1.090
 PLC  C4   H42   single  0.970  0.020  1.090
 PLC  C5   N     single  1.505  0.020  1.505
 PLC  C5   H51   single  0.970  0.020  1.090
 PLC  C5   H52   single  0.970  0.020  1.090
 PLC  C6   N     single  1.490  0.020  1.490
 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  1.492  0.020  1.492
 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  1.492  0.020  1.492
 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  1.502  0.020  1.502
 PLC  C'   O'    double  1.203  0.020  1.203
 PLC  C'   O2    single  1.338  0.020  1.338
 PLC  C1'  C2'   single  1.519  0.020  1.519
 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  1.524  0.020  1.524
 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  1.523  0.020  1.523
 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  1.523  0.020  1.523
 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  1.503  0.020  1.503
 PLC  CB   OB    double  1.204  0.020  1.204
 PLC  CB   O3    single  1.334  0.020  1.334
 PLC  C1B  C2B   single  1.521  0.020  1.521
 PLC  C1B  H1A1  single  0.970  0.020  1.090
 PLC  C1B  H1A2  single  0.970  0.020  1.090
 PLC  C2B  C3B   single  1.524  0.020  1.524
 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  1.524  0.020  1.524
 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  1.524  0.020  1.524
 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  1.524  0.020  1.524
 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  1.523  0.020  1.523
 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     double  1.475  0.020  1.475
 PLC  O2P  P     single  1.593  0.020  1.593
 PLC  O2P  HOP2  single  0.850  0.020  0.980
 PLC  O3P  P     single  1.589  0.020  1.589
 PLC  O4P  P     single  1.604  0.020  1.604

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   107.43  3.000
 PLC  H12   C1   O3P   110.88  3.000
 PLC  H11   C1   O3P   106.68  3.000
 PLC  H12   C1   C2    110.12  3.000
 PLC  H11   C1   C2    109.12  3.000
 PLC  O3P   C1   C2    112.43  3.000
 PLC  H2    C2   O2    110.43  3.000
 PLC  H2    C2   C3    105.38  3.000
 PLC  O2    C2   C3    107.82  3.000
 PLC  H2    C2   C1    106.18  3.000
 PLC  O2    C2   C1    110.84  3.000
 PLC  C3    C2   C1    116.02  3.000
 PLC  H32   C3   H31   107.97  3.000
 PLC  H32   C3   O3    106.33  3.000
 PLC  H31   C3   O3    111.33  3.000
 PLC  H32   C3   C2    108.96  3.000
 PLC  H31   C3   C2    108.56  3.000
 PLC  O3    C3   C2    113.52  3.000
 PLC  H42   C4   H41   106.31  3.000
 PLC  H42   C4   O4P   111.89  3.000
 PLC  H41   C4   O4P   107.04  3.000
 PLC  H42   C4   C5    106.32  3.000
 PLC  H41   C4   C5    112.57  3.000
 PLC  O4P   C4   C5    112.60  3.000
 PLC  H52   C5   H51   107.57  3.000
 PLC  H52   C5   N     107.13  3.000
 PLC  H51   C5   N     106.24  3.000
 PLC  H52   C5   C4    110.20  3.000
 PLC  H51   C5   C4    108.33  3.000
 PLC  N     C5   C4    116.96  3.000
 PLC  H63   C6   H62   109.91  3.000
 PLC  H63   C6   H61   109.08  3.000
 PLC  H62   C6   H61   109.80  3.000
 PLC  H63   C6   N     108.87  3.000
 PLC  H62   C6   N     109.20  3.000
 PLC  H61   C6   N     109.97  3.000
 PLC  H73   C7   H72   109.81  3.000
 PLC  H73   C7   H71   109.80  3.000
 PLC  H72   C7   H71   109.33  3.000
 PLC  H73   C7   N     109.39  3.000
 PLC  H72   C7   N     109.36  3.000
 PLC  H71   C7   N     109.14  3.000
 PLC  H83   C8   H82   109.55  3.000
 PLC  H83   C8   H81   109.23  3.000
 PLC  H82   C8   H81   109.99  3.000
 PLC  H83   C8   N     109.88  3.000
 PLC  H82   C8   N     110.06  3.000
 PLC  H81   C8   N     108.10  3.000
 PLC  H1'2  C1'  H1'1  106.79  3.000
 PLC  H1'2  C1'  C2'   109.55  3.000
 PLC  H1'1  C1'  C2'   110.41  3.000
 PLC  H1'2  C1'  C'    106.46  3.000
 PLC  H1'1  C1'  C'    108.89  3.000
 PLC  C2'   C1'  C'    114.41  3.000
 PLC  H2'2  C2'  H2'1  106.66  3.000
 PLC  H2'2  C2'  C3'   109.68  3.000
 PLC  H2'1  C2'  C3'   109.40  3.000
 PLC  H2'2  C2'  C1'   109.81  3.000
 PLC  H2'1  C2'  C1'   109.85  3.000
 PLC  C3'   C2'  C1'   111.33  3.000
 PLC  H3'2  C3'  H3'1  106.07  3.000
 PLC  H3'2  C3'  C4'   109.44  3.000
 PLC  H3'1  C3'  C4'   109.38  3.000
 PLC  H3'2  C3'  C2'   109.23  3.000
 PLC  H3'1  C3'  C2'   109.56  3.000
 PLC  C4'   C3'  C2'   112.93  3.000
 PLC  H4'2  C4'  H4'1  106.04  3.000
 PLC  H4'2  C4'  C5'   109.47  3.000
 PLC  H4'1  C4'  C5'   109.21  3.000
 PLC  H4'2  C4'  C3'   109.32  3.000
 PLC  H4'1  C4'  C3'   109.26  3.000
 PLC  C5'   C4'  C3'   113.29  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'   109.36  3.000
 PLC  H5'2  C5'  C4'   109.25  3.000
 PLC  H5'1  C5'  C4'   109.46  3.000
 PLC  C6'   C5'  C4'   113.13  3.000
 PLC  H6'2  C6'  H6'1  105.97  3.000
 PLC  H6'2  C6'  C7'   109.40  3.000
 PLC  H6'1  C6'  C7'   109.20  3.000
 PLC  H6'2  C6'  C5'   109.33  3.000
 PLC  H6'1  C6'  C5'   109.26  3.000
 PLC  C7'   C6'  C5'   113.42  3.000
 PLC  H7'2  C7'  H7'1  106.00  3.000
 PLC  H7'2  C7'  C8'   109.34  3.000
 PLC  H7'1  C7'  C8'   109.33  3.000
 PLC  H7'2  C7'  C6'   109.42  3.000
 PLC  H7'1  C7'  C6'   109.29  3.000
 PLC  C8'   C7'  C6'   113.21  3.000
 PLC  H8'2  C8'  H8'1  105.96  3.000
 PLC  H8'2  C8'  C9'   109.37  3.000
 PLC  H8'1  C8'  C9'   109.25  3.000
 PLC  H8'2  C8'  C7'   109.34  3.000
 PLC  H8'1  C8'  C7'   109.25  3.000
 PLC  C9'   C8'  C7'   113.40  3.000
 PLC  H9'2  C9'  H9'1  105.96  3.000
 PLC  H9'2  C9'  CA'   109.26  3.000
 PLC  H9'1  C9'  CA'   109.28  3.000
 PLC  H9'2  C9'  C8'   109.36  3.000
 PLC  H9'1  C9'  C8'   109.40  3.000
 PLC  CA'   C9'  C8'   113.31  3.000
 PLC  HT'2  CA'  HT'1  106.01  3.000
 PLC  HT'2  CA'  CB'   109.59  3.000
 PLC  HT'1  CA'  CB'   109.49  3.000
 PLC  HT'2  CA'  C9'   109.29  3.000
 PLC  HT'1  CA'  C9'   109.25  3.000
 PLC  CB'   CA'  C9'   112.97  3.000
 PLC  HE'3  CB'  HE'2  107.46  3.000
 PLC  HE'3  CB'  HE'1  107.61  3.000
 PLC  HE'2  CB'  HE'1  107.58  3.000
 PLC  HE'3  CB'  CA'   111.15  3.000
 PLC  HE'2  CB'  CA'   111.24  3.000
 PLC  HE'1  CB'  CA'   111.59  3.000
 PLC  O3    CB   OB    123.72  3.000
 PLC  O3    CB   C1B   111.35  3.000
 PLC  OB    CB   C1B   124.93  3.000
 PLC  H1A2  C1B  H1A1  106.04  3.000
 PLC  H1A2  C1B  C2B   110.00  3.000
 PLC  H1A1  C1B  C2B   110.48  3.000
 PLC  H1A2  C1B  CB    106.78  3.000
 PLC  H1A1  C1B  CB    109.20  3.000
 PLC  C2B   C1B  CB    113.98  3.000
 PLC  H2A2  C2B  H2A1  106.49  3.000
 PLC  H2A2  C2B  C3B   109.59  3.000
 PLC  H2A1  C2B  C3B   109.47  3.000
 PLC  H2A2  C2B  C1B   109.57  3.000
 PLC  H2A1  C2B  C1B   110.06  3.000
 PLC  C3B   C2B  C1B   111.53  3.000
 PLC  H3A2  C3B  H3A1  106.02  3.000
 PLC  H3A2  C3B  C4B   109.78  3.000
 PLC  H3A1  C3B  C4B   108.82  3.000
 PLC  H3A2  C3B  C2B   109.25  3.000
 PLC  H3A1  C3B  C2B   109.54  3.000
 PLC  C4B   C3B  C2B   113.19  3.000
 PLC  H4A2  C4B  H4A1  106.12  3.000
 PLC  H4A2  C4B  C5B   109.31  3.000
 PLC  H4A1  C4B  C5B   109.53  3.000
 PLC  H4A2  C4B  C3B   108.96  3.000
 PLC  H4A1  C4B  C3B   109.83  3.000
 PLC  C5B   C4B  C3B   112.87  3.000
 PLC  H5A2  C5B  H5A1  106.07  3.000
 PLC  H5A2  C5B  C6B   109.55  3.000
 PLC  H5A1  C5B  C6B   109.00  3.000
 PLC  H5A2  C5B  C4B   109.30  3.000
 PLC  H5A1  C5B  C4B   109.15  3.000
 PLC  C6B   C5B  C4B   113.51  3.000
 PLC  H6A2  C6B  H6A1  106.14  3.000
 PLC  H6A2  C6B  C7B   109.21  3.000
 PLC  H6A1  C6B  C7B   109.42  3.000
 PLC  H6A2  C6B  C5B   109.03  3.000
 PLC  H6A1  C6B  C5B   109.73  3.000
 PLC  C7B   C6B  C5B   113.08  3.000
 PLC  H7A2  C7B  H7A1  106.10  3.000
 PLC  H7A2  C7B  C8B   109.41  3.000
 PLC  H7A1  C7B  C8B   109.14  3.000
 PLC  H7A2  C7B  C6B   109.37  3.000
 PLC  H7A1  C7B  C6B   109.13  3.000
 PLC  C8B   C7B  C6B   113.43  3.000
 PLC  H8A2  C8B  H8A1  106.13  3.000
 PLC  H8A2  C8B  C9B   109.24  3.000
 PLC  H8A1  C8B  C9B   109.37  3.000
 PLC  H8A2  C8B  C7B   109.14  3.000
 PLC  H8A1  C8B  C7B   109.54  3.000
 PLC  C9B   C8B  C7B   113.18  3.000
 PLC  H9A2  C9B  H9A1  106.08  3.000
 PLC  H9A2  C9B  CAA   109.25  3.000
 PLC  H9A1  C9B  CAA   109.19  3.000
 PLC  H9A2  C9B  C8B   109.41  3.000
 PLC  H9A1  C9B  C8B   109.23  3.000
 PLC  CAA   C9B  C8B   113.42  3.000
 PLC  HTA2  CAA  HTA1  106.07  3.000
 PLC  HTA2  CAA  CBA   109.44  3.000
 PLC  HTA1  CAA  CBA   109.64  3.000
 PLC  HTA2  CAA  C9B   109.25  3.000
 PLC  HTA1  CAA  C9B   109.37  3.000
 PLC  CBA   CAA  C9B   112.85  3.000
 PLC  HEA3  CBA  HEA2  107.57  3.000
 PLC  HEA3  CBA  HEA1  107.59  3.000
 PLC  HEA2  CBA  HEA1  107.53  3.000
 PLC  HEA3  CBA  CAA   111.63  3.000
 PLC  HEA2  CBA  CAA   111.30  3.000
 PLC  HEA1  CBA  CAA   111.02  3.000
 PLC  C'    O2   C2    118.89  3.000
 PLC  CB    O3   C3    119.17  3.000
 PLC  HOP2  O2P  P     116.63  3.000
 PLC  P     O3P  C1    123.08  3.000
 PLC  P     O4P  C4    120.51  3.000
 PLC  C8    N    C7    108.63  3.000
 PLC  C8    N    C6    109.28  3.000
 PLC  C7    N    C6    108.62  3.000
 PLC  C8    N    C5    112.42  3.000
 PLC  C7    N    C5    107.20  3.000
 PLC  C6    N    C5    110.59  3.000
 PLC  O4P   P    O3P    98.57  3.000
 PLC  O4P   P    O2P   105.83  3.000
 PLC  O3P   P    O2P   106.44  3.000
 PLC  O4P   P    O1P   116.51  3.000
 PLC  O3P   P    O1P   118.11  3.000
 PLC  O2P   P    O1P   110.08  3.000
 PLC  O2    C'   O'    123.39  3.000
 PLC  O2    C'   C1'   111.29  3.000
 PLC  O'    C'   C1'   125.32  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      6.96  30.0  3
 PLC  Var_02  C1'   C'   O2   C2   -179.20  30.0  1
 PLC  Var_03  C1B   CB   O3   C3    178.56  30.0  1
 PLC  Var_04  C6    N    C5   C4     65.81  30.0  3
 PLC  Var_05  C3'   C2'  C1'  C'   -176.86  30.0  3
 PLC  Var_06  C4'   C3'  C2'  C1'  -179.14  30.0  3
 PLC  Var_07  C5'   C4'  C3'  C2'  -177.55  30.0  3
 PLC  Var_08  C6'   C5'  C4'  C3'  -179.41  30.0  3
 PLC  Var_09  C7'   C6'  C5'  C4'  -178.25  30.0  3
 PLC  Var_10  C8'   C7'  C6'  C5'  -179.82  30.0  3
 PLC  Var_11  C9'   C8'  C7'  C6'  -179.08  30.0  3
 PLC  Var_12  CA'   C9'  C8'  C7'   179.72  30.0  3
 PLC  Var_13  CB'   CA'  C9'  C8'  -179.85  30.0  3
 PLC  Var_14  C3B   C2B  C1B  CB    177.34  30.0  3
 PLC  Var_15  C4B   C3B  C2B  C1B   173.62  30.0  3
 PLC  Var_16  C5B   C4B  C3B  C2B   177.29  30.0  3
 PLC  Var_17  C6B   C5B  C4B  C3B   172.84  30.0  3
 PLC  Var_18  C7B   C6B  C5B  C4B   179.66  30.0  3
 PLC  Var_19  C8B   C7B  C6B  C5B   176.43  30.0  3
 PLC  Var_20  C9B   C8B  C7B  C6B  -179.49  30.0  3
 PLC  Var_21  CAA   C9B  C8B  C7B   178.22  30.0  3
 PLC  Var_22  CBA   CAA  C9B  C8B  -179.64  30.0  3
 PLC  Var_23  N     C5   C4   O4P    74.59  30.0  3
 PLC  Var_24  H61   C6   N    C5    -61.66  30.0  3
 PLC  Var_25  H71   C7   N    C5   -177.06  30.0  3
 PLC  Var_26  H81   C8   N    C5   -170.38  30.0  3
 PLC  Var_27  HE'1  CB'  CA'  C9'   179.03  30.0  3
 PLC  Var_28  H31   C3   O3   CB     21.10  30.0  1
 PLC  Var_29  HEA1  CBA  CAA  C9B    58.89  30.0  3
 PLC  Var_30  H11   C1   O3P  P     147.19  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
 PLC  chir_02  P   O2P  O3P  O4P  both

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

