# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 12:24:24 2021
#   Inital geometry file: a 188 line input string
#   Ligand name: [(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 X3P  X3P  '[(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate'  ligand  86  35  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X3P
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
 X3P  N    N  NT    0  -0.387  223.4818  210.3843  205.9915
 X3P  P    P  P     0   1.467  226.3213  207.7019  208.4760
 X3P  C1   C  CH2   0  -0.197  224.9597  205.7607  209.6494
 X3P  C2   C  CH1   0  -0.048  223.5118  205.7676  209.2043
 X3P  C3   C  CH2   0  -0.140  222.8832  204.3773  209.2777
 X3P  C11  C  CH2   0  -0.236  225.4523  208.7519  206.2159
 X3P  O11  O  O2    0  -0.572  225.4839  207.0967  209.6814
 X3P  C12  C  CH2   0  -0.331  224.9585  210.1812  206.2035
 X3P  O12  O  O2    0  -0.581  225.1583  208.1061  207.4525
 X3P  C13  C  CH3   0  -0.552  223.0849  209.9512  204.6230
 X3P  O13  O  O     0  -0.699  227.3883  206.8516  207.9136
 X3P  C14  C  CH3   0  -0.545  222.6579  209.6498  206.9939
 X3P  O14  O  OH1   0  -0.728  226.7673  209.1199  209.0458
 X3P  C15  C  CH3   0  -0.546  223.2105  211.8445  206.1258
 X3P  O21  O  O2    0  -0.456  222.8285  206.6303  210.1233
 X3P  C22  C  CH2   0  -0.549  221.0739  207.9600  210.9289
 X3P  O22  O  O     0  -0.456  221.2104  207.1580  208.6693
 X3P  C23  C  CH2   0  -0.434  219.8474  207.2052  211.4573
 X3P  C24  C  CH2   0  -0.444  220.1332  205.7614  211.8628
 X3P  C25  C  CH2   0  -0.429  218.9710  205.1068  212.6073
 X3P  C26  C  CH2   0  -0.421  218.8969  205.5029  214.0778
 X3P  C27  C  CH2   0  -0.418  217.7057  204.8906  214.8046
 X3P  C28  C  CH2   0  -0.425  217.6322  205.2439  216.2886
 X3P  C29  C  CH3   0  -0.670  218.7571  204.6436  217.1225
 X3P  C31  C  C     0   0.239  223.1958  202.1646  208.3395
 X3P  O31  O  O2    0  -0.549  223.7671  203.4517  208.7141
 X3P  C32  C  CH2   0  -0.487  223.5263  201.1039  209.3804
 X3P  O32  O  O     0  -0.664  222.0261  202.1931  207.8316
 X3P  C33  C  CH2   0  -0.433  222.6856  201.1785  210.6746
 X3P  C34  C  CH2   0  -0.438  223.3536  201.9553  211.8098
 X3P  C35  C  CH2   0  -0.432  222.3756  202.4730  212.8608
 X3P  C36  C  CH2   0  -0.412  221.6339  201.3850  213.6267
 X3P  C37  C  CH2   0  -0.430  220.6471  201.9465  214.6431
 X3P  C38  C  CH3   0  -0.677  219.9032  200.8681  215.4166
 X3P  H1   H  HCH2  0   0.259  225.5472  205.1230  208.9899
 X3P  H2   H  HCH2  0   0.253  225.0537  205.3731  210.6652
 X3P  H3   H  HCH1  0   0.253  223.4368  206.1638  208.1886
 X3P  H4   H  HCH2  0   0.206  221.9235  204.3909  208.7503
 X3P  H5   H  HCH2  0   0.183  222.6670  204.1589  210.3345
 X3P  H6   H  HCH2  0   0.286  225.0224  208.1504  205.4150
 X3P  H7   H  HCH2  0   0.289  226.5273  208.7948  206.0272
 X3P  H8   H  HCH2  0   0.314  225.2227  210.6788  207.1361
 X3P  H9   H  HCH2  0   0.315  225.4552  210.7115  205.3912
 X3P  H10  H  HCH3  0   0.300  222.0278  210.1592  204.4849
 X3P  H11  H  HCH3  0   0.297  223.6668  210.5024  203.8898
 X3P  H12  H  HCH3  0   0.297  223.2558  208.8855  204.5078
 X3P  H13  H  HCH3  0   0.289  222.9814  209.9217  207.9942
 X3P  H14  H  HCH3  0   0.294  221.6185  209.9337  206.8539
 X3P  H15  H  HCH3  0   0.299  222.7554  208.5802  206.8463
 X3P  H16  H  HOH1  0   0.505  227.6654  209.1412  209.4037
 X3P  H17  H  HCH3  0   0.298  223.4530  212.1629  207.1362
 X3P  H18  H  HCH3  0   0.296  223.8202  212.3891  205.4100
 X3P  H19  H  HCH3  0   0.297  222.1585  212.0270  205.9270
 X3P  H20  H  HCH2  0   0.256  221.8015  208.0899  211.7304
 X3P  H21  H  HCH2  0   0.271  220.7698  208.9512  210.5871
 X3P  H22  H  HCH2  0   0.240  219.4648  207.7677  212.3121
 X3P  H23  H  HCH2  0   0.231  219.0580  207.2193  210.7014
 X3P  H24  H  HCH2  0   0.228  220.3638  205.1724  210.9702
 X3P  H25  H  HCH2  0   0.218  221.0310  205.7193  212.4892
 X3P  H26  H  HCH2  0   0.211  218.0289  205.3527  212.1045
 X3P  H27  H  HCH2  0   0.226  219.0711  204.0187  212.5427
 X3P  H28  H  HCH2  0   0.216  219.8305  205.1991  214.5613
 X3P  H29  H  HCH2  0   0.211  218.8472  206.5930  214.1742
 X3P  H30  H  HCH2  0   0.215  216.7857  205.2226  214.3131
 X3P  H31  H  HCH2  0   0.206  217.7297  203.7999  214.6958
 X3P  H32  H  HCH2  0   0.208  217.6292  206.3326  216.4022
 X3P  H33  H  HCH2  0   0.219  216.6747  204.8976  216.6870
 X3P  H34  H  HCH3  0   0.226  218.6423  204.8902  218.1788
 X3P  H35  H  HCH3  0   0.220  218.7654  203.5548  217.0382
 X3P  H36  H  HCH3  0   0.220  219.7388  205.0010  216.8096
 X3P  H37  H  HCH2  0   0.185  223.3498  200.1315  208.9087
 X3P  H38  H  HCH2  0   0.182  224.5911  201.1193  209.6402
 X3P  H39  H  HCH2  0   0.204  221.7202  201.6352  210.4304
 X3P  H40  H  HCH2  0   0.207  222.4506  200.1704  211.0298
 X3P  H41  H  HCH2  0   0.211  224.1070  201.3207  212.2898
 X3P  H42  H  HCH2  0   0.219  223.9062  202.8036  211.3973
 X3P  H43  H  HCH2  0   0.211  222.9062  203.1122  213.5744
 X3P  H44  H  HCH2  0   0.212  221.6431  203.1232  212.3665
 X3P  H45  H  HCH2  0   0.216  221.0929  200.7384  212.9277
 X3P  H46  H  HCH2  0   0.207  222.3588  200.7402  214.1369
 X3P  H47  H  HCH2  0   0.211  221.1740  202.6057  215.3405
 X3P  H48  H  HCH2  0   0.220  219.9263  202.5840  214.1210
 X3P  H49  H  HCH3  0   0.227  219.1963  201.3011  216.1260
 X3P  H50  H  HCH3  0   0.222  219.3398  200.2191  214.7439
 X3P  H51  H  HCH3  0   0.221  220.5934  200.2377  215.9801
 X3P  C21  C  C     0   0.579  221.6970  207.2274  209.7723

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
 X3P  C13  N    single  1.489  0.020  1.489
 X3P  C11  C12  single  1.512  0.020  1.512
 X3P  C11  O12  single  1.426  0.020  1.426
 X3P  C12  N    single  1.506  0.020  1.506
 X3P  N    C15  single  1.491  0.020  1.491
 X3P  N    C14  single  1.491  0.020  1.491
 X3P  O12  P    single  1.601  0.020  1.601
 X3P  O13  P    double  1.476  0.020  1.476
 X3P  P    O14  single  1.592  0.020  1.592
 X3P  P    O11  single  1.588  0.020  1.588
 X3P  O31  C31  single  1.457  0.020  1.457
 X3P  O31  C3   single  1.398  0.020  1.398
 X3P  O32  C31  double  1.276  0.020  1.276
 X3P  C31  C32  single  1.522  0.020  1.522
 X3P  O11  C1   single  1.436  0.020  1.436
 X3P  C1   C2   single  1.515  0.020  1.515
 X3P  C2   C3   single  1.528  0.020  1.528
 X3P  C2   O21  single  1.434  0.020  1.434
 X3P  O22  C21  double  1.208  0.020  1.208
 X3P  C32  C33  single  1.545  0.020  1.545
 X3P  O21  C21  single  1.327  0.020  1.327
 X3P  C21  C22  single  1.504  0.020  1.504
 X3P  C33  C34  single  1.529  0.020  1.529
 X3P  C22  C23  single  1.534  0.020  1.534
 X3P  C23  C24  single  1.527  0.020  1.527
 X3P  C24  C25  single  1.528  0.020  1.528
 X3P  C34  C35  single  1.526  0.020  1.526
 X3P  C25  C26  single  1.525  0.020  1.525
 X3P  C27  C26  single  1.524  0.020  1.524
 X3P  C27  C28  single  1.527  0.020  1.527
 X3P  C35  C36  single  1.523  0.020  1.523
 X3P  C36  C37  single  1.524  0.020  1.524
 X3P  C28  C29  single  1.524  0.020  1.524
 X3P  C37  C38  single  1.521  0.020  1.521
 X3P  C1   H1   single  0.970  0.020  1.090
 X3P  C1   H2   single  0.970  0.020  1.090
 X3P  C2   H3   single  0.970  0.020  1.090
 X3P  C3   H4   single  0.970  0.020  1.090
 X3P  C3   H5   single  0.970  0.020  1.090
 X3P  C11  H6   single  0.970  0.020  1.090
 X3P  C11  H7   single  0.970  0.020  1.090
 X3P  C12  H8   single  0.970  0.020  1.090
 X3P  C12  H9   single  0.970  0.020  1.090
 X3P  C13  H10  single  0.970  0.020  1.090
 X3P  C13  H11  single  0.970  0.020  1.090
 X3P  C13  H12  single  0.970  0.020  1.090
 X3P  C14  H13  single  0.970  0.020  1.090
 X3P  C14  H14  single  0.970  0.020  1.090
 X3P  C14  H15  single  0.970  0.020  1.090
 X3P  O14  H16  single  0.850  0.020  0.980
 X3P  C15  H17  single  0.970  0.020  1.090
 X3P  C15  H18  single  0.970  0.020  1.090
 X3P  C15  H19  single  0.970  0.020  1.090
 X3P  C22  H20  single  0.970  0.020  1.090
 X3P  C22  H21  single  0.970  0.020  1.090
 X3P  C23  H22  single  0.970  0.020  1.090
 X3P  C23  H23  single  0.970  0.020  1.090
 X3P  C24  H24  single  0.970  0.020  1.090
 X3P  C24  H25  single  0.970  0.020  1.090
 X3P  C25  H26  single  0.970  0.020  1.090
 X3P  C25  H27  single  0.970  0.020  1.090
 X3P  C26  H28  single  0.970  0.020  1.090
 X3P  C26  H29  single  0.970  0.020  1.090
 X3P  C27  H30  single  0.970  0.020  1.090
 X3P  C27  H31  single  0.970  0.020  1.090
 X3P  C28  H32  single  0.970  0.020  1.090
 X3P  C28  H33  single  0.970  0.020  1.090
 X3P  C29  H34  single  0.970  0.020  1.090
 X3P  C29  H35  single  0.970  0.020  1.090
 X3P  C29  H36  single  0.970  0.020  1.090
 X3P  C32  H37  single  0.970  0.020  1.090
 X3P  C32  H38  single  0.970  0.020  1.090
 X3P  C33  H39  single  0.970  0.020  1.090
 X3P  C33  H40  single  0.970  0.020  1.090
 X3P  C34  H41  single  0.970  0.020  1.090
 X3P  C34  H42  single  0.970  0.020  1.090
 X3P  C35  H43  single  0.970  0.020  1.090
 X3P  C35  H44  single  0.970  0.020  1.090
 X3P  C36  H45  single  0.970  0.020  1.090
 X3P  C36  H46  single  0.970  0.020  1.090
 X3P  C37  H47  single  0.970  0.020  1.090
 X3P  C37  H48  single  0.970  0.020  1.090
 X3P  C38  H49  single  0.970  0.020  1.090
 X3P  C38  H50  single  0.970  0.020  1.090
 X3P  C38  H51  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
 X3P  C15  N    C14  108.74  3.000
 X3P  C14  N    C13  109.10  3.000
 X3P  C15  N    C13  108.61  3.000
 X3P  C14  N    C12  112.38  3.000
 X3P  C15  N    C12  107.33  3.000
 X3P  C13  N    C12  110.58  3.000
 X3P  O14  P    O13  116.55  3.000
 X3P  O14  P    O12  101.97  3.000
 X3P  O13  P    O12  115.28  3.000
 X3P  O14  P    O11  102.45  3.000
 X3P  O13  P    O11  116.82  3.000
 X3P  O12  P    O11  101.45  3.000
 X3P  H2   C1   H1   108.01  3.000
 X3P  H2   C1   O11  106.16  3.000
 X3P  H1   C1   O11  111.18  3.000
 X3P  H2   C1   C2   110.95  3.000
 X3P  H1   C1   C2   109.89  3.000
 X3P  O11  C1   C2   110.57  3.000
 X3P  H3   C2   O21  110.18  3.000
 X3P  H3   C2   C3   110.27  3.000
 X3P  O21  C2   C3   108.71  3.000
 X3P  H3   C2   C1   109.90  3.000
 X3P  O21  C2   C1   105.66  3.000
 X3P  C3   C2   C1   112.03  3.000
 X3P  H5   C3   H4   107.02  3.000
 X3P  H5   C3   O31  112.32  3.000
 X3P  H4   C3   O31  111.59  3.000
 X3P  H5   C3   C2   107.91  3.000
 X3P  H4   C3   C2   109.04  3.000
 X3P  O31  C3   C2   108.84  3.000
 X3P  H7   C11  H6   106.43  3.000
 X3P  H7   C11  O12  111.75  3.000
 X3P  H6   C11  O12  107.82  3.000
 X3P  H7   C11  C12  106.43  3.000
 X3P  H6   C11  C12  112.75  3.000
 X3P  O12  C11  C12  111.59  3.000
 X3P  C1   O11  P    122.04  3.000
 X3P  H9   C12  H8   107.77  3.000
 X3P  H9   C12  C11  108.50  3.000
 X3P  H8   C12  C11  110.21  3.000
 X3P  H9   C12  N    106.04  3.000
 X3P  H8   C12  N    107.26  3.000
 X3P  C11  C12  N    116.68  3.000
 X3P  C11  O12  P    121.27  3.000
 X3P  H12  C13  H11  110.01  3.000
 X3P  H12  C13  H10  109.13  3.000
 X3P  H11  C13  H10  109.77  3.000
 X3P  H12  C13  N    109.95  3.000
 X3P  H11  C13  N    109.26  3.000
 X3P  H10  C13  N    108.70  3.000
 X3P  H15  C14  H14  109.04  3.000
 X3P  H15  C14  H13  110.22  3.000
 X3P  H14  C14  H13  109.77  3.000
 X3P  H15  C14  N    110.17  3.000
 X3P  H14  C14  N    108.25  3.000
 X3P  H13  C14  N    109.35  3.000
 X3P  H16  O14  P    114.35  3.000
 X3P  H19  C15  H18  109.79  3.000
 X3P  H19  C15  H17  109.70  3.000
 X3P  H18  C15  H17  109.90  3.000
 X3P  H19  C15  N    108.92  3.000
 X3P  H18  C15  N    109.23  3.000
 X3P  H17  C15  N    109.27  3.000
 X3P  C21  O21  C2   120.51  3.000
 X3P  H21  C22  H20  107.93  3.000
 X3P  H21  C22  C23  109.38  3.000
 X3P  H20  C22  C23  109.81  3.000
 X3P  H21  C22  C21  108.47  3.000
 X3P  H20  C22  C21  110.29  3.000
 X3P  C23  C22  C21  110.88  3.000
 X3P  H23  C23  H22  106.35  3.000
 X3P  H23  C23  C24  109.33  3.000
 X3P  H22  C23  C24  110.16  3.000
 X3P  H23  C23  C22  109.45  3.000
 X3P  H22  C23  C22  107.23  3.000
 X3P  C24  C23  C22  114.03  3.000
 X3P  H25  C24  H24  105.85  3.000
 X3P  H25  C24  C25  109.17  3.000
 X3P  H24  C24  C25  109.11  3.000
 X3P  H25  C24  C23  109.97  3.000
 X3P  H24  C24  C23  109.38  3.000
 X3P  C25  C24  C23  113.10  3.000
 X3P  H27  C25  H26  105.94  3.000
 X3P  H27  C25  C26  108.64  3.000
 X3P  H26  C25  C26  110.03  3.000
 X3P  H27  C25  C24  109.12  3.000
 X3P  H26  C25  C24  109.53  3.000
 X3P  C26  C25  C24  113.31  3.000
 X3P  H29  C26  H28  106.02  3.000
 X3P  H29  C26  C27  108.81  3.000
 X3P  H28  C26  C27  110.16  3.000
 X3P  H29  C26  C25  110.21  3.000
 X3P  H28  C26  C25  108.21  3.000
 X3P  C27  C26  C25  113.18  3.000
 X3P  H31  C27  H30  106.00  3.000
 X3P  H31  C27  C28  109.12  3.000
 X3P  H30  C27  C28  109.01  3.000
 X3P  H31  C27  C26  109.59  3.000
 X3P  H30  C27  C26  108.72  3.000
 X3P  C28  C27  C26  114.09  3.000
 X3P  H33  C28  H32  105.94  3.000
 X3P  H33  C28  C29  108.81  3.000
 X3P  H32  C28  C29  109.70  3.000
 X3P  H33  C28  C27  108.84  3.000
 X3P  H32  C28  C27  109.33  3.000
 X3P  C29  C28  C27  113.91  3.000
 X3P  H36  C29  H35  107.32  3.000
 X3P  H36  C29  H34  107.37  3.000
 X3P  H35  C29  H34  107.52  3.000
 X3P  H36  C29  C28  112.24  3.000
 X3P  H35  C29  C28  110.86  3.000
 X3P  H34  C29  C28  111.30  3.000
 X3P  O32  C31  C32  119.14  3.000
 X3P  C32  C31  O31  110.76  3.000
 X3P  O32  C31  O31  116.24  3.000
 X3P  C31  O31  C3   116.13  3.000
 X3P  H38  C32  H37  105.73  3.000
 X3P  H38  C32  C33  109.23  3.000
 X3P  H37  C32  C33  108.42  3.000
 X3P  H38  C32  C31  111.30  3.000
 X3P  H37  C32  C31  106.81  3.000
 X3P  C33  C32  C31  114.89  3.000
 X3P  H40  C33  H39  105.49  3.000
 X3P  H40  C33  C34  108.71  3.000
 X3P  H39  C33  C34  109.79  3.000
 X3P  H40  C33  C32  110.14  3.000
 X3P  H39  C33  C32  108.24  3.000
 X3P  C34  C33  C32  114.12  3.000
 X3P  H42  C34  H41  105.49  3.000
 X3P  H42  C34  C35  108.70  3.000
 X3P  H41  C34  C35  109.60  3.000
 X3P  H42  C34  C33  109.56  3.000
 X3P  H41  C34  C33  109.35  3.000
 X3P  C35  C34  C33  113.81  3.000
 X3P  H44  C35  H43  105.73  3.000
 X3P  H44  C35  C36  108.95  3.000
 X3P  H43  C35  C36  108.97  3.000
 X3P  H44  C35  C34  108.58  3.000
 X3P  H43  C35  C34  109.65  3.000
 X3P  C36  C35  C34  114.58  3.000
 X3P  H46  C36  H45  106.05  3.000
 X3P  H46  C36  C37  109.55  3.000
 X3P  H45  C36  C37  108.87  3.000
 X3P  H46  C36  C35  109.39  3.000
 X3P  H45  C36  C35  109.96  3.000
 X3P  C37  C36  C35  112.80  3.000
 X3P  H48  C37  H47  105.67  3.000
 X3P  H48  C37  C38  109.47  3.000
 X3P  H47  C37  C38  109.77  3.000
 X3P  H48  C37  C36  108.84  3.000
 X3P  H47  C37  C36  109.58  3.000
 X3P  C38  C37  C36  113.24  3.000
 X3P  H51  C38  H50  107.53  3.000
 X3P  H51  C38  H49  107.66  3.000
 X3P  H50  C38  H49  107.60  3.000
 X3P  H51  C38  C37  111.27  3.000
 X3P  H50  C38  C37  111.13  3.000
 X3P  H49  C38  C37  111.47  3.000
 X3P  O22  C21  C22  124.29  3.000
 X3P  C22  C21  O21  111.66  3.000
 X3P  O22  C21  O21  124.02  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
 X3P  Var_01  O12  C11  C12  N     -77.19  30.0  1
 X3P  Var_02  C12  C11  O12  P    -111.41  30.0  1
 X3P  Var_03  C2   C1   O11  P     -96.73  30.0  3
 X3P  Var_04  O12  P    O11  C1     79.62  30.0  1
 X3P  Var_05  O22  C21  O21  C2     -4.32  30.0  3
 X3P  Var_06  O32  C31  O31  C3     38.67  30.0  3
 X3P  Var_07  C13  N    C12  C11   -66.16  30.0  3
 X3P  Var_08  C24  C23  C22  C21    55.85  30.0  3
 X3P  Var_09  C23  C22  C21  O21  -105.89  30.0  3
 X3P  Var_10  C25  C24  C23  C22   169.97  30.0  3
 X3P  Var_11  C26  C25  C24  C23   -79.51  30.0  3
 X3P  Var_12  C27  C26  C25  C24   177.79  30.0  3
 X3P  Var_13  C28  C27  C26  C25   178.46  30.0  1
 X3P  Var_14  C29  C28  C27  C26   -67.22  30.0  3
 X3P  Var_15  C34  C33  C32  C31   -95.30  30.0  3
 X3P  Var_16  C33  C32  C31  O31    76.79  30.0  3
 X3P  Var_17  C35  C34  C33  C32   158.50  30.0  3
 X3P  Var_18  C36  C35  C34  C33    63.58  30.0  3
 X3P  Var_19  C37  C36  C35  C34  -178.75  30.0  3
 X3P  Var_20  C38  C37  C36  C35  -179.84  30.0  3
 X3P  Var_21  H10  C13  N    C12  -177.04  30.0  3
 X3P  Var_22  H17  C15  N    C12   -63.04  30.0  3
 X3P  Var_23  H13  C14  N    C12    53.88  30.0  3
 X3P  Var_24  H34  C29  C28  C27  -177.81  30.0  3
 X3P  Var_25  H4   C3   O31  C31   -42.19  30.0  3
 X3P  Var_26  H49  C38  C37  C36  -179.27  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
 X3P  chir_02  C2  C1   C3   O21  negativ
 X3P  chir_03  P   O13  O14  O11  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
 X3P  plan-1  C31  0.020
 X3P  plan-1  O31  0.020
 X3P  plan-1  C32  0.020
 X3P  plan-1  O32  0.020
 X3P  plan-2  O21  0.020
 X3P  plan-2  C22  0.020
 X3P  plan-2  O22  0.020
 X3P  plan-2  C21  0.020

