# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 19:39:05 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: (4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C
#
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
 LP3  LP3  '(4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide'  ligand  90  35  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LP3
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
 LP3  C1    C  CH2   0  -0.182   -6.5905   1.8564   0.6394
 LP3  C2    C  CH1   0  -0.060   -5.3363   0.9996   0.6905
 LP3  C3    C  CH2   0  -0.190   -4.1293   1.9203   0.7648
 LP3  C4    C  CH2   0  -0.209  -11.2802   0.3514  -0.5653
 LP3  C5    C  CH2   0  -0.351  -11.6290  -0.8176  -1.4517
 LP3  C6    C  CH3   0  -0.556  -12.7923  -2.1321   0.2850
 LP3  C7    C  CH3   0  -0.550  -12.2244  -3.1179  -1.8521
 LP3  C8    C  CH3   0  -0.541  -10.4760  -2.6606  -0.2440
 LP3  C11   C  C     0   0.609   -1.7818   1.7219   0.7413
 LP3  C12   C  CH2   0  -0.584   -0.6415   0.7423   0.6925
 LP3  C13   C  CH2   0  -0.417    0.7199   1.4085   0.5738
 LP3  C14   C  CH2   0  -0.416    1.8588   0.3972   0.5462
 LP3  C15   C  CH2   0  -0.412    3.2223   1.0624   0.4080
 LP3  C16   C  CH2   0  -0.412    4.3821   0.0749   0.3847
 LP3  C17   C  CH2   0  -0.412    5.7370   0.7552   0.2333
 LP3  C18   C  CH2   0  -0.412    6.9081  -0.2192   0.2090
 LP3  C19   C  CH2   0  -0.412    8.2564   0.4730   0.0528
 LP3  C20   C  CH2   0  -0.412    9.4349  -0.4925   0.0267
 LP3  C21   C  CH2   0  -0.412   10.7788   0.2081  -0.1293
 LP3  C22   C  CH2   0  -0.412   11.9622  -0.7513  -0.1552
 LP3  C23   C  CH2   0  -0.412   13.3039  -0.0452  -0.3067
 LP3  C24   C  CH2   0  -0.411   14.4899  -1.0015  -0.3315
 LP3  C25   C  CH2   0  -0.411   15.8311  -0.2927  -0.4742
 LP3  C26   C  CH2   0  -0.406   17.0175  -1.2483  -0.4971
 LP3  C27   C  CH2   0  -0.419   18.3610  -0.5408  -0.6284
 LP3  C28   C  CH3   0  -0.662   19.5369  -1.5078  -0.6481
 LP3  N     N  NT    1  -0.385  -11.7698  -2.1655  -0.7968
 LP3  O2    O  OH1   0  -0.649   -5.3697   0.0593   1.7301
 LP3  O3    O  O2    0  -0.460   -2.9613   1.1064   0.7017
 LP3  O11   O  O     0  -0.451   -1.6686   2.9197   0.8151
 LP3  O1P   O  OH1   0  -0.735   -9.6493   1.7600   1.9191
 LP3  O2P   O  O     0  -0.702   -9.3984   2.8398  -0.3365
 LP3  O3P   O  O2    0  -0.578   -7.7072   0.9870   0.4242
 LP3  O4P   O  O2    0  -0.577   -9.9120   0.2827  -0.1679
 LP3  P     P  P     0   1.482   -9.1803   1.5857   0.4045
 LP3  H11   H  HCH2  0   0.245   -6.7103   2.4106   1.5767
 LP3  H12   H  HCH2  0   0.254   -6.5191   2.5793  -0.1759
 LP3  H2    H  HCH1  0   0.257   -5.2783   0.4228  -0.2383
 LP3  H31   H  HCH2  0   0.242   -4.1403   2.4978   1.6948
 LP3  H32   H  HCH2  0   0.247   -4.1454   2.6271  -0.0682
 LP3  H41   H  HCH2  0   0.271  -11.9325   0.4170   0.3071
 LP3  H42   H  HCH2  0   0.289  -11.4594   1.2423  -1.1711
 LP3  H51   H  HCH2  0   0.319  -12.5944  -0.6013  -1.9089
 LP3  H52   H  HCH2  0   0.322  -10.8948  -0.9234  -2.2496
 LP3  H61   H  HCH3  0   0.300  -13.7155  -1.7110  -0.1037
 LP3  H62   H  HCH3  0   0.303  -12.9688  -3.1471   0.6287
 LP3  H63   H  HCH3  0   0.295  -12.4355  -1.5358   1.1190
 LP3  H71   H  HCH3  0   0.299  -11.4832  -3.1552  -2.6460
 LP3  H72   H  HCH3  0   0.298  -12.3393  -4.1046  -1.4118
 LP3  H73   H  HCH3  0   0.298  -13.1776  -2.7833  -2.2531
 LP3  H81   H  HCH3  0   0.294  -10.1822  -2.0663   0.6138
 LP3  H82   H  HCH3  0   0.294  -10.6092  -3.6933   0.0661
 LP3  H83   H  HCH3  0   0.297   -9.7132  -2.6052  -1.0146
 LP3  H121  H  HCH2  0   0.271   -0.8080   0.0507  -0.1388
 LP3  H122  H  HCH2  0   0.276   -0.6904   0.1270   1.5978
 LP3  H131  H  HCH2  0   0.225    0.8686   2.0965   1.4098
 LP3  H132  H  HCH2  0   0.224    0.7544   2.0163  -0.3347
 LP3  H141  H  HCH2  0   0.212    1.7100  -0.3029  -0.2830
 LP3  H142  H  HCH2  0   0.212    1.8362  -0.2058   1.4608
 LP3  H151  H  HCH2  0   0.209    3.3651   1.7687   1.2333
 LP3  H152  H  HCH2  0   0.208    3.2402   1.6624  -0.5089
 LP3  H161  H  HCH2  0   0.207    4.2388  -0.6358  -0.4367
 LP3  H162  H  HCH2  0   0.207    4.3727  -0.5198   1.3051
 LP3  H171  H  HCH2  0   0.206    5.8771   1.4684   1.0533
 LP3  H172  H  HCH2  0   0.206    5.7426   1.3498  -0.6874
 LP3  H181  H  HCH2  0   0.206    6.7695  -0.9334  -0.6104
 LP3  H182  H  HCH2  0   0.206    6.9070  -0.8122   1.1306
 LP3  H191  H  HCH2  0   0.206    8.3929   1.1880   0.8718
 LP3  H192  H  HCH2  0   0.206    8.2548   1.0666  -0.8685
 LP3  H201  H  HCH2  0   0.206    9.3006  -1.2072  -0.7929
 LP3  H202  H  HCH2  0   0.206    9.4384  -1.0862   0.9480
 LP3  H211  H  HCH2  0   0.206   10.9113   0.9235   0.6901
 LP3  H212  H  HCH2  0   0.206   10.7741   0.8020  -1.0504
 LP3  H221  H  HCH2  0   0.206   11.8326  -1.4652  -0.9763
 LP3  H222  H  HCH2  0   0.206   11.9666  -1.3467   0.7650
 LP3  H231  H  HCH2  0   0.206   13.4320   0.6687   0.5147
 LP3  H232  H  HCH2  0   0.206   13.2995   0.5506  -1.2266
 LP3  H241  H  HCH2  0   0.206   14.3651  -1.7125  -1.1559
 LP3  H242  H  HCH2  0   0.206   14.4916  -1.6006   0.5863
 LP3  H251  H  HCH2  0   0.206   15.9546   0.4181   0.3506
 LP3  H252  H  HCH2  0   0.206   15.8302   0.3068  -1.3917
 LP3  H261  H  HCH2  0   0.205   16.8980  -1.9554  -1.3257
 LP3  H262  H  HCH2  0   0.205   17.0147  -1.8523   0.4175
 LP3  H271  H  HCH2  0   0.210   18.4794   0.1651   0.1998
 LP3  H272  H  HCH2  0   0.210   18.3654   0.0624  -1.5419
 LP3  H281  H  HCH3  0   0.225   20.4894  -0.9833  -0.7328
 LP3  H282  H  HCH3  0   0.215   19.5693  -2.1048   0.2654
 LP3  H283  H  HCH3  0   0.216   19.4631  -2.1984  -1.4900
 LP3  HO2   H  HOH1  0   0.449   -5.3988   0.5234   2.5748
 LP3  H1P   H  HOH1  0   0.498   -9.5164   1.0022   2.5046

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
 LP3  C1   C2    single  1.520  0.020  1.520
 LP3  C1   O3P   single  1.432  0.020  1.432
 LP3  C1   H11   single  0.970  0.020  1.090
 LP3  C1   H12   single  0.970  0.020  1.090
 LP3  C2   C3    single  1.520  0.020  1.520
 LP3  C2   O2    single  1.402  0.020  1.402
 LP3  C2   H2    single  0.970  0.020  1.090
 LP3  C3   O3    single  1.425  0.020  1.425
 LP3  C3   H31   single  0.970  0.020  1.090
 LP3  C3   H32   single  0.970  0.020  1.090
 LP3  C4   C5    single  1.508  0.020  1.508
 LP3  C4   O4P   single  1.426  0.020  1.426
 LP3  C4   H41   single  0.970  0.020  1.090
 LP3  C4   H42   single  0.970  0.020  1.090
 LP3  C5   N     single  1.505  0.020  1.505
 LP3  C5   H51   single  0.970  0.020  1.090
 LP3  C5   H52   single  0.970  0.020  1.090
 LP3  C6   N     single  1.489  0.020  1.489
 LP3  C6   H61   single  0.970  0.020  1.090
 LP3  C6   H62   single  0.970  0.020  1.090
 LP3  C6   H63   single  0.970  0.020  1.090
 LP3  C7   N     single  1.492  0.020  1.492
 LP3  C7   H71   single  0.970  0.020  1.090
 LP3  C7   H72   single  0.970  0.020  1.090
 LP3  C7   H73   single  0.970  0.020  1.090
 LP3  C8   N     single  1.492  0.020  1.492
 LP3  C8   H81   single  0.970  0.020  1.090
 LP3  C8   H82   single  0.970  0.020  1.090
 LP3  C8   H83   single  0.970  0.020  1.090
 LP3  C11  C12   single  1.504  0.020  1.504
 LP3  C11  O3    single  1.331  0.020  1.331
 LP3  C11  O11   double  1.205  0.020  1.205
 LP3  C12  C13   single  1.520  0.020  1.520
 LP3  C12  H121  single  0.970  0.020  1.090
 LP3  C12  H122  single  0.970  0.020  1.090
 LP3  C13  C14   single  1.523  0.020  1.523
 LP3  C13  H131  single  0.970  0.020  1.090
 LP3  C13  H132  single  0.970  0.020  1.090
 LP3  C14  C15   single  1.523  0.020  1.523
 LP3  C14  H141  single  0.970  0.020  1.090
 LP3  C14  H142  single  0.970  0.020  1.090
 LP3  C15  C16   single  1.523  0.020  1.523
 LP3  C15  H151  single  0.970  0.020  1.090
 LP3  C15  H152  single  0.970  0.020  1.090
 LP3  C16  C17   single  1.524  0.020  1.524
 LP3  C16  H161  single  0.970  0.020  1.090
 LP3  C16  H162  single  0.970  0.020  1.090
 LP3  C17  C18   single  1.524  0.020  1.524
 LP3  C17  H171  single  0.970  0.020  1.090
 LP3  C17  H172  single  0.970  0.020  1.090
 LP3  C18  C19   single  1.524  0.020  1.524
 LP3  C18  H181  single  0.970  0.020  1.090
 LP3  C18  H182  single  0.970  0.020  1.090
 LP3  C19  C20   single  1.524  0.020  1.524
 LP3  C19  H191  single  0.970  0.020  1.090
 LP3  C19  H192  single  0.970  0.020  1.090
 LP3  C20  C21   single  1.524  0.020  1.524
 LP3  C20  H201  single  0.970  0.020  1.090
 LP3  C20  H202  single  0.970  0.020  1.090
 LP3  C21  C22   single  1.524  0.020  1.524
 LP3  C21  H211  single  0.970  0.020  1.090
 LP3  C21  H212  single  0.970  0.020  1.090
 LP3  C22  C23   single  1.524  0.020  1.524
 LP3  C22  H221  single  0.970  0.020  1.090
 LP3  C22  H222  single  0.970  0.020  1.090
 LP3  C23  C24   single  1.524  0.020  1.524
 LP3  C23  H231  single  0.970  0.020  1.090
 LP3  C23  H232  single  0.970  0.020  1.090
 LP3  C24  C25   single  1.524  0.020  1.524
 LP3  C24  H241  single  0.970  0.020  1.090
 LP3  C24  H242  single  0.970  0.020  1.090
 LP3  C25  C26   single  1.524  0.020  1.524
 LP3  C25  H251  single  0.970  0.020  1.090
 LP3  C25  H252  single  0.970  0.020  1.090
 LP3  C26  C27   single  1.524  0.020  1.524
 LP3  C26  H261  single  0.970  0.020  1.090
 LP3  C26  H262  single  0.970  0.020  1.090
 LP3  C27  C28   single  1.523  0.020  1.523
 LP3  C27  H271  single  0.970  0.020  1.090
 LP3  C27  H272  single  0.970  0.020  1.090
 LP3  C28  H281  single  0.970  0.020  1.090
 LP3  C28  H282  single  0.970  0.020  1.090
 LP3  C28  H283  single  0.970  0.020  1.090
 LP3  O2   HO2   single  0.850  0.020  0.980
 LP3  O1P  P     single  1.595  0.020  1.595
 LP3  O1P  H1P   single  0.850  0.020  0.980
 LP3  O2P  P     double  1.473  0.020  1.473
 LP3  O3P  P     single  1.590  0.020  1.590
 LP3  O4P  P     single  1.600  0.020  1.600

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
 LP3  H12   C1   H11   108.12  3.000
 LP3  H12   C1   O3P   109.93  3.000
 LP3  H11   C1   O3P   110.52  3.000
 LP3  H12   C1   C2    110.14  3.000
 LP3  H11   C1   C2    110.29  3.000
 LP3  O3P   C1   C2    107.84  3.000
 LP3  H2    C2   O2    106.08  3.000
 LP3  H2    C2   C3    108.57  3.000
 LP3  O2    C2   C3    112.89  3.000
 LP3  H2    C2   C1    108.19  3.000
 LP3  O2    C2   C1    112.54  3.000
 LP3  C3    C2   C1    108.39  3.000
 LP3  H32   C3   H31   107.84  3.000
 LP3  H32   C3   O3    110.35  3.000
 LP3  H31   C3   O3    110.31  3.000
 LP3  H32   C3   C2    110.05  3.000
 LP3  H31   C3   C2    110.68  3.000
 LP3  O3    C3   C2    107.62  3.000
 LP3  H42   C4   H41   107.24  3.000
 LP3  H42   C4   O4P   110.56  3.000
 LP3  H41   C4   O4P   110.70  3.000
 LP3  H42   C4   C5    105.57  3.000
 LP3  H41   C4   C5    112.23  3.000
 LP3  O4P   C4   C5    110.38  3.000
 LP3  H52   C5   H51   108.00  3.000
 LP3  H52   C5   N     107.14  3.000
 LP3  H51   C5   N     106.11  3.000
 LP3  H52   C5   C4    110.48  3.000
 LP3  H51   C5   C4    107.31  3.000
 LP3  N     C5   C4    117.39  3.000
 LP3  H63   C6   H62   108.88  3.000
 LP3  H63   C6   H61   109.95  3.000
 LP3  H62   C6   H61   109.71  3.000
 LP3  H63   C6   N     110.17  3.000
 LP3  H62   C6   N     108.70  3.000
 LP3  H61   C6   N     109.41  3.000
 LP3  H73   C7   H72   109.66  3.000
 LP3  H73   C7   H71   109.83  3.000
 LP3  H72   C7   H71   109.68  3.000
 LP3  H73   C7   N     109.37  3.000
 LP3  H72   C7   N     108.98  3.000
 LP3  H71   C7   N     109.31  3.000
 LP3  H83   C8   H82   109.71  3.000
 LP3  H83   C8   H81   110.07  3.000
 LP3  H82   C8   H81   109.18  3.000
 LP3  H83   C8   N     109.24  3.000
 LP3  H82   C8   N     108.36  3.000
 LP3  H81   C8   N     110.26  3.000
 LP3  O11   C11  O3    122.99  3.000
 LP3  O11   C11  C12   125.31  3.000
 LP3  O3    C11  C12   111.69  3.000
 LP3  H122  C12  H121  105.43  3.000
 LP3  H122  C12  C13   110.52  3.000
 LP3  H121  C12  C13   110.73  3.000
 LP3  H122  C12  C11   107.77  3.000
 LP3  H121  C12  C11   108.72  3.000
 LP3  C13   C12  C11   113.33  3.000
 LP3  H132  C13  H131  106.34  3.000
 LP3  H132  C13  C14   109.29  3.000
 LP3  H131  C13  C14   109.27  3.000
 LP3  H132  C13  C12   109.67  3.000
 LP3  H131  C13  C12   109.76  3.000
 LP3  C14   C13  C12   112.34  3.000
 LP3  H142  C14  H141  106.10  3.000
 LP3  H142  C14  C15   109.55  3.000
 LP3  H141  C14  C15   109.39  3.000
 LP3  H142  C14  C13   109.56  3.000
 LP3  H141  C14  C13   109.66  3.000
 LP3  C15   C14  C13   112.39  3.000
 LP3  H152  C15  H151  105.97  3.000
 LP3  H152  C15  C16   109.25  3.000
 LP3  H151  C15  C16   109.28  3.000
 LP3  H152  C15  C14   109.25  3.000
 LP3  H151  C15  C14   109.25  3.000
 LP3  C16   C15  C14   113.56  3.000
 LP3  H162  C16  H161  106.05  3.000
 LP3  H162  C16  C17   109.48  3.000
 LP3  H161  C16  C17   109.36  3.000
 LP3  H162  C16  C15   109.42  3.000
 LP3  H161  C16  C15   109.41  3.000
 LP3  C17   C16  C15   112.90  3.000
 LP3  H172  C17  H171  105.96  3.000
 LP3  H172  C17  C18   109.25  3.000
 LP3  H171  C17  C18   109.27  3.000
 LP3  H172  C17  C16   109.28  3.000
 LP3  H171  C17  C16   109.26  3.000
 LP3  C18   C17  C16   113.54  3.000
 LP3  H182  C18  H181  106.03  3.000
 LP3  H182  C18  C19   109.44  3.000
 LP3  H181  C18  C19   109.35  3.000
 LP3  H182  C18  C17   109.38  3.000
 LP3  H181  C18  C17   109.37  3.000
 LP3  C19   C18  C17   113.03  3.000
 LP3  H192  C19  H191  105.97  3.000
 LP3  H192  C19  C20   109.26  3.000
 LP3  H191  C19  C20   109.27  3.000
 LP3  H192  C19  C18   109.32  3.000
 LP3  H191  C19  C18   109.27  3.000
 LP3  C20   C19  C18   113.47  3.000
 LP3  H202  C20  H201  106.02  3.000
 LP3  H202  C20  C21   109.41  3.000
 LP3  H201  C20  C21   109.36  3.000
 LP3  H202  C20  C19   109.35  3.000
 LP3  H201  C20  C19   109.35  3.000
 LP3  C21   C20  C19   113.11  3.000
 LP3  H212  C21  H211  105.98  3.000
 LP3  H212  C21  C22   109.28  3.000
 LP3  H211  C21  C22   109.27  3.000
 LP3  H212  C21  C20   109.35  3.000
 LP3  H211  C21  C20   109.29  3.000
 LP3  C22   C21  C20   113.40  3.000
 LP3  H222  C22  H221  106.00  3.000
 LP3  H222  C22  C23   109.37  3.000
 LP3  H221  C22  C23   109.37  3.000
 LP3  H222  C22  C21   109.32  3.000
 LP3  H221  C22  C21   109.34  3.000
 LP3  C23   C22  C21   113.19  3.000
 LP3  H232  C23  H231  105.99  3.000
 LP3  H232  C23  C24   109.31  3.000
 LP3  H231  C23  C24   109.27  3.000
 LP3  H232  C23  C22   109.38  3.000
 LP3  H231  C23  C22   109.29  3.000
 LP3  C24   C23  C22   113.34  3.000
 LP3  H242  C24  H241  105.99  3.000
 LP3  H242  C24  C25   109.35  3.000
 LP3  H241  C24  C25   109.37  3.000
 LP3  H242  C24  C23   109.31  3.000
 LP3  H241  C24  C23   109.32  3.000
 LP3  C25   C24  C23   113.25  3.000
 LP3  H252  C25  H251  105.99  3.000
 LP3  H252  C25  C26   109.33  3.000
 LP3  H251  C25  C26   109.29  3.000
 LP3  H252  C25  C24   109.40  3.000
 LP3  H251  C25  C24   109.30  3.000
 LP3  C26   C25  C24   113.27  3.000
 LP3  H262  C26  H261  105.96  3.000
 LP3  H262  C26  C27   109.27  3.000
 LP3  H261  C26  C27   109.31  3.000
 LP3  H262  C26  C25   109.33  3.000
 LP3  H261  C26  C25   109.34  3.000
 LP3  C27   C26  C25   113.37  3.000
 LP3  H272  C27  H271  106.00  3.000
 LP3  H272  C27  C28   109.63  3.000
 LP3  H271  C27  C28   109.62  3.000
 LP3  H272  C27  C26   109.35  3.000
 LP3  H271  C27  C26   109.24  3.000
 LP3  C28   C27  C26   112.77  3.000
 LP3  H283  C28  H282  107.55  3.000
 LP3  H283  C28  H281  107.66  3.000
 LP3  H282  C28  H281  107.59  3.000
 LP3  H283  C28  C27   111.08  3.000
 LP3  H282  C28  C27   111.06  3.000
 LP3  H281  C28  C27   111.72  3.000
 LP3  C8    N    C7    108.33  3.000
 LP3  C8    N    C6    109.50  3.000
 LP3  C7    N    C6    108.59  3.000
 LP3  C8    N    C5    112.17  3.000
 LP3  C7    N    C5    107.00  3.000
 LP3  C6    N    C5    111.12  3.000
 LP3  HO2   O2   C2    109.12  3.000
 LP3  C11   O3   C3    117.45  3.000
 LP3  H1P   O1P  P     116.68  3.000
 LP3  P     O3P  C1    119.72  3.000
 LP3  P     O4P  C4    119.94  3.000
 LP3  O4P   P    O3P    96.98  3.000
 LP3  O4P   P    O2P   116.47  3.000
 LP3  O3P   P    O2P   117.65  3.000
 LP3  O4P   P    O1P   107.10  3.000
 LP3  O3P   P    O1P   107.56  3.000
 LP3  O2P   P    O1P   109.94  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
 LP3  Var_01  O1P   P    O3P  C1    -81.01  30.0  3
 LP3  Var_02  C12   C11  O3   C3    178.93  30.0  1
 LP3  Var_03  C6    N    C5   C4     56.97  30.0  3
 LP3  Var_04  C14   C13  C12  C11   179.19  30.0  3
 LP3  Var_05  C15   C14  C13  C12   179.21  30.0  3
 LP3  Var_06  O3    C11  C12  C13   173.35  30.0  1
 LP3  Var_07  C16   C15  C14  C13   179.71  30.0  3
 LP3  Var_08  C17   C16  C15  C14   179.48  30.0  3
 LP3  Var_09  C18   C17  C16  C15   179.97  30.0  3
 LP3  Var_10  C19   C18  C17  C16   179.82  30.0  3
 LP3  Var_11  C20   C19  C18  C17  -179.98  30.0  3
 LP3  Var_12  C21   C20  C19  C18  -179.98  30.0  3
 LP3  Var_13  C22   C21  C20  C19   179.96  30.0  3
 LP3  Var_14  C23   C22  C21  C20  -179.81  30.0  3
 LP3  Var_15  C24   C23  C22  C21   179.94  30.0  3
 LP3  Var_16  C25   C24  C23  C22  -179.64  30.0  3
 LP3  Var_17  C26   C25  C24  C23   179.92  30.0  3
 LP3  Var_18  C27   C26  C25  C24  -179.53  30.0  3
 LP3  Var_19  C28   C27  C26  C25   179.93  30.0  3
 LP3  Var_20  O4P   C4   C5   N      73.61  30.0  1
 LP3  Var_21  H61   C6   N    C5     51.90  30.0  3
 LP3  Var_22  H71   C7   N    C5     60.27  30.0  3
 LP3  Var_23  H81   C8   N    C5     69.61  30.0  3
 LP3  Var_24  H31   C3   O3   C11   -59.67  30.0  1
 LP3  Var_25  H281  C28  C27  C26  -179.45  30.0  3
 LP3  Var_26  H11   C1   O3P  P      55.99  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
 LP3  chir_01  C2  C1   C3   O2   negativ
 LP3  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
 LP3  plan-1  C11  0.020
 LP3  plan-1  C12  0.020
 LP3  plan-1  O3   0.020
 LP3  plan-1  O11  0.020

