# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 17:58:26 2022
#   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  85  35  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.375  222.5708  210.0237  206.0208
 X3P  P    P  P      0   1.363  226.1138  207.8306  206.6049
 X3P  C1   C  CH2    0  -0.171  226.2581  206.6614  209.0175
 X3P  C2   C  CH1    0   0.010  224.8697  206.2899  209.5204
 X3P  C3   C  CH2    0  -0.210  224.9420  205.0984  210.4732
 X3P  C11  C  CH2    0  -0.212  223.7636  207.8246  205.3635
 X3P  O11  O  O2     0  -0.605  226.2689  207.8335  208.2268
 X3P  C12  C  CH2    0  -0.340  223.4618  209.2789  205.0583
 X3P  O12  O  O2     0  -0.609  224.4718  207.5989  206.5520
 X3P  C13  C  CH3    0  -0.553  221.2694  209.3272  206.2072
 X3P  O13  O  O      0  -0.782  226.7851  206.6456  205.9865
 X3P  C14  C  CH3    0  -0.559  223.2185  210.2241  207.3540
 X3P  O14  O  OP    -1  -0.777  226.4340  209.2211  206.1506
 X3P  C15  C  CH3    0  -0.544  222.3181  211.3649  205.4199
 X3P  O21  O  O2     0  -0.554  224.3214  207.3717  210.2160
 X3P  C22  C  CH2    0  -0.501  222.5247  207.6962  211.7841
 X3P  O22  O  O      0  -0.647  222.1720  207.6754  209.3811
 X3P  C23  C  CH2    0  -0.412  221.0903  207.3276  212.1605
 X3P  C24  C  CH2    0  -0.426  220.8205  205.8281  212.1117
 X3P  C25  C  CH2    0  -0.426  219.3971  205.4249  212.4875
 X3P  C26  C  CH2    0  -0.423  219.0715  205.5439  213.9716
 X3P  C27  C  CH2    0  -0.421  217.6465  205.1081  214.2952
 X3P  C28  C  CH2    0  -0.424  217.2999  205.1376  215.7815
 X3P  C29  C  CH3    0  -0.665  218.0575  204.1054  216.6080
 X3P  C31  C  C      0   0.546  225.1612  202.7013  210.2753
 X3P  O31  O  O2     0  -0.436  225.2113  203.9113  209.7213
 X3P  C32  C  CH2    0  -0.611  224.8123  202.5644  211.7366
 X3P  O32  O  O      0  -0.439  225.3741  201.7474  209.5688
 X3P  C33  C  CH2    0  -0.442  223.3009  202.4223  211.9591
 X3P  C34  C  CH2    0  -0.417  222.9915  202.1461  213.4274
 X3P  C35  C  CH2    0  -0.442  221.5058  202.1831  213.7688
 X3P  C36  C  CH2    0  -0.408  220.6565  201.1420  213.0510
 X3P  C37  C  CH2    0  -0.432  219.1925  201.1913  213.4692
 X3P  C38  C  CH3    0  -0.657  218.3308  200.1709  212.7400
 X3P  H1   H  HCH2   0   0.209  226.6898  205.8138  208.4772
 X3P  H2   H  HCH2   0   0.211  226.9071  206.8604  209.8766
 X3P  H3   H  HCH1   0   0.192  224.2382  206.0066  208.6675
 X3P  H4   H  HCH2   0   0.242  223.9735  205.0273  210.9746
 X3P  H5   H  HCH2   0   0.228  225.7217  205.2563  211.2254
 X3P  H6   H  HCH2   0   0.253  222.8433  207.2388  205.4115
 X3P  H7   H  HCH2   0   0.244  224.3057  207.4584  204.4828
 X3P  H8   H  HCH2   0   0.305  224.3841  209.8514  204.9897
 X3P  H9   H  HCH2   0   0.294  222.9559  209.3151  204.0926
 X3P  H10  H  HCH3   0   0.293  220.6164  209.9657  206.7966
 X3P  H11  H  HCH3   0   0.289  220.8198  209.1400  205.2350
 X3P  H12  H  HCH3   0   0.293  221.4236  208.3935  206.7390
 X3P  H13  H  HCH3   0   0.279  224.2413  210.5568  207.2022
 X3P  H14  H  HCH3   0   0.276  222.6554  210.9862  207.8877
 X3P  H15  H  HCH3   0   0.296  223.1942  209.3017  207.9262
 X3P  H17  H  HCH3   0   0.292  223.2673  211.8795  205.2940
 X3P  H18  H  HCH3   0   0.291  221.8326  211.2438  204.4550
 X3P  H19  H  HCH3   0   0.292  221.6772  211.9361  206.0861
 X3P  H20  H  HCH2   0   0.181  223.2095  207.2282  212.5003
 X3P  H21  H  HCH2   0   0.172  222.6457  208.7865  211.9275
 X3P  H22  H  HCH2   0   0.204  220.8736  207.7113  213.1624
 X3P  H23  H  HCH2   0   0.192  220.3959  207.8370  211.4847
 X3P  H24  H  HCH2   0   0.215  221.0403  205.4666  211.1044
 X3P  H25  H  HCH2   0   0.196  221.5281  205.3102  212.7711
 X3P  H26  H  HCH2   0   0.205  218.6849  206.0213  211.9057
 X3P  H27  H  HCH2   0   0.214  219.2319  204.3851  212.1832
 X3P  H28  H  HCH2   0   0.209  219.7870  204.9350  214.5339
 X3P  H29  H  HCH2   0   0.211  219.2168  206.5735  214.3150
 X3P  H30  H  HCH2   0   0.215  216.9493  205.7524  213.7504
 X3P  H31  H  HCH2   0   0.208  217.4814  204.0944  213.9114
 X3P  H32  H  HCH2   0   0.208  217.4905  206.1393  216.1790
 X3P  H33  H  HCH2   0   0.218  216.2265  204.9664  215.8983
 X3P  H34  H  HCH3   0   0.225  217.7434  204.1261  217.6523
 X3P  H35  H  HCH3   0   0.214  217.8787  203.0960  216.2305
 X3P  H36  H  HCH3   0   0.219  219.1346  204.2754  216.5894
 X3P  H37  H  HCH2   0   0.273  225.3078  201.6617  212.0975
 X3P  H38  H  HCH2   0   0.265  225.1914  203.3970  212.3314
 X3P  H39  H  HCH2   0   0.237  222.7799  203.3308  211.6423
 X3P  H40  H  HCH2   0   0.240  222.9202  201.6123  211.3330
 X3P  H41  H  HCH2   0   0.217  223.4122  201.1739  213.7048
 X3P  H42  H  HCH2   0   0.223  223.5095  202.8881  214.0429
 X3P  H43  H  HCH2   0   0.217  221.3915  202.0502  214.8494
 X3P  H44  H  HCH2   0   0.229  221.1139  203.1813  213.5463
 X3P  H45  H  HCH2   0   0.212  220.7203  201.2857  211.9676
 X3P  H46  H  HCH2   0   0.206  221.0583  200.1416  213.2484
 X3P  H47  H  HCH2   0   0.210  219.1179  201.0324  214.5498
 X3P  H48  H  HCH2   0   0.222  218.8019  202.1978  213.2862
 X3P  H49  H  HCH3   0   0.224  217.2892  200.2234  213.0587
 X3P  H50  H  HCH3   0   0.215  218.3552  200.3350  211.6612
 X3P  H51  H  HCH3   0   0.215  218.6820  199.1539  212.9251
 X3P  C21  C  C      0   0.309  222.8807  207.2784  210.3708

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  1.488  0.020  1.488
 X3P  C11  C12  single  1.516  0.020  1.516
 X3P  C11  O12  single  1.402  0.020  1.402
 X3P  C12  N    single  1.508  0.020  1.508
 X3P  N    C15  single  1.491  0.020  1.491
 X3P  N    C14  single  1.496  0.020  1.496
 X3P  O12  P    single  1.659  0.020  1.659
 X3P  O13  P    deloc   1.496  0.020  1.496
 X3P  P    O14  deloc   1.497  0.020  1.497
 X3P  P    O11  single  1.629  0.020  1.629
 X3P  O31  C31  single  1.332  0.020  1.332
 X3P  O31  C3   single  1.431  0.020  1.431
 X3P  O32  C31  double  1.206  0.020  1.206
 X3P  C31  C32  single  1.509  0.020  1.509
 X3P  O11  C1   single  1.414  0.020  1.414
 X3P  C1   C2   single  1.523  0.020  1.523
 X3P  C2   C3   single  1.527  0.020  1.527
 X3P  C2   O21  single  1.398  0.020  1.398
 X3P  O22  C21  double  1.280  0.020  1.280
 X3P  C32  C33  single  1.534  0.020  1.534
 X3P  O21  C21  single  1.452  0.020  1.452
 X3P  C21  C22  single  1.516  0.020  1.516
 X3P  C33  C34  single  1.526  0.020  1.526
 X3P  C22  C23  single  1.528  0.020  1.528
 X3P  C23  C24  single  1.524  0.020  1.524
 X3P  C24  C25  single  1.526  0.020  1.526
 X3P  C34  C35  single  1.525  0.020  1.525
 X3P  C25  C26  single  1.524  0.020  1.524
 X3P  C27  C26  single  1.525  0.020  1.525
 X3P  C27  C28  single  1.526  0.020  1.526
 X3P  C35  C36  single  1.523  0.020  1.523
 X3P  C36  C37  single  1.523  0.020  1.523
 X3P  C28  C29  single  1.524  0.020  1.524
 X3P  C37  C38  single  1.522  0.020  1.522
 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  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  108.18  3.000
 X3P  C14  N    C13  109.25  3.000
 X3P  C15  N    C13  108.87  3.000
 X3P  C14  N    C12  112.28  3.000
 X3P  C15  N    C12  106.68  3.000
 X3P  C13  N    C12  111.44  3.000
 X3P  O14  P    O13  120.95  3.000
 X3P  O14  P    O12  109.37  3.000
 X3P  O13  P    O12  108.68  3.000
 X3P  O14  P    O11  106.26  3.000
 X3P  O13  P    O11  111.73  3.000
 X3P  O12  P    O11   97.25  3.000
 X3P  H2   C1   H1   107.12  3.000
 X3P  H2   C1   O11  106.48  3.000
 X3P  H1   C1   O11  111.29  3.000
 X3P  H2   C1   C2   109.00  3.000
 X3P  H1   C1   C2   109.50  3.000
 X3P  O11  C1   C2   113.20  3.000
 X3P  H3   C2   O21  111.13  3.000
 X3P  H3   C2   C3   108.08  3.000
 X3P  O21  C2   C3   108.17  3.000
 X3P  H3   C2   C1   109.31  3.000
 X3P  O21  C2   C1   109.46  3.000
 X3P  C3   C2   C1   110.68  3.000
 X3P  H5   C3   H4   108.99  3.000
 X3P  H5   C3   O31  110.29  3.000
 X3P  H4   C3   O31  110.73  3.000
 X3P  H5   C3   C2   110.47  3.000
 X3P  H4   C3   C2   107.15  3.000
 X3P  O31  C3   C2   109.16  3.000
 X3P  H7   C11  H6   105.82  3.000
 X3P  H7   C11  O12  112.16  3.000
 X3P  H6   C11  O12  107.59  3.000
 X3P  H7   C11  C12  104.88  3.000
 X3P  H6   C11  C12  110.83  3.000
 X3P  O12  C11  C12  115.19  3.000
 X3P  C1   O11  P    123.68  3.000
 X3P  H9   C12  H8   108.66  3.000
 X3P  H9   C12  C11  107.60  3.000
 X3P  H8   C12  C11  110.41  3.000
 X3P  H9   C12  N    105.94  3.000
 X3P  H8   C12  N    106.33  3.000
 X3P  C11  C12  N    117.56  3.000
 X3P  C11  O12  P    120.30  3.000
 X3P  H12  C13  H11  110.41  3.000
 X3P  H12  C13  H10  108.97  3.000
 X3P  H11  C13  H10  109.72  3.000
 X3P  H12  C13  N    109.87  3.000
 X3P  H11  C13  N    109.28  3.000
 X3P  H10  C13  N    108.57  3.000
 X3P  H15  C14  H14  108.97  3.000
 X3P  H15  C14  H13  110.79  3.000
 X3P  H14  C14  H13  109.96  3.000
 X3P  H15  C14  N    110.26  3.000
 X3P  H14  C14  N    107.89  3.000
 X3P  H13  C14  N    108.92  3.000
 X3P  H19  C15  H18  109.84  3.000
 X3P  H19  C15  H17  109.71  3.000
 X3P  H18  C15  H17  109.88  3.000
 X3P  H19  C15  N    109.01  3.000
 X3P  H18  C15  N    109.46  3.000
 X3P  H17  C15  N    108.93  3.000
 X3P  C21  O21  C2   113.11  3.000
 X3P  H21  C22  H20  105.53  3.000
 X3P  H21  C22  C23  107.97  3.000
 X3P  H20  C22  C23  108.82  3.000
 X3P  H21  C22  C21  111.51  3.000
 X3P  H20  C22  C21  110.17  3.000
 X3P  C23  C22  C21  112.56  3.000
 X3P  H23  C23  H22  106.04  3.000
 X3P  H23  C23  C24  109.01  3.000
 X3P  H22  C23  C24  109.82  3.000
 X3P  H23  C23  C22  109.34  3.000
 X3P  H22  C23  C22  109.08  3.000
 X3P  C24  C23  C22  113.30  3.000
 X3P  H25  C24  H24  105.56  3.000
 X3P  H25  C24  C25  109.19  3.000
 X3P  H24  C24  C25  109.10  3.000
 X3P  H25  C24  C23  109.33  3.000
 X3P  H24  C24  C23  108.62  3.000
 X3P  C25  C24  C23  114.65  3.000
 X3P  H27  C25  H26  105.72  3.000
 X3P  H27  C25  C26  108.20  3.000
 X3P  H26  C25  C26  109.61  3.000
 X3P  H27  C25  C24  108.84  3.000
 X3P  H26  C25  C24  109.36  3.000
 X3P  C26  C25  C24  114.73  3.000
 X3P  H29  C26  H28  105.97  3.000
 X3P  H29  C26  C27  109.03  3.000
 X3P  H28  C26  C27  110.04  3.000
 X3P  H29  C26  C25  110.52  3.000
 X3P  H28  C26  C25  108.49  3.000
 X3P  C27  C26  C25  112.58  3.000
 X3P  H31  C27  H30  105.90  3.000
 X3P  H31  C27  C28  108.94  3.000
 X3P  H30  C27  C28  109.19  3.000
 X3P  H31  C27  C26  109.31  3.000
 X3P  H30  C27  C26  108.75  3.000
 X3P  C28  C27  C26  114.41  3.000
 X3P  H33  C28  H32  105.99  3.000
 X3P  H33  C28  C29  108.91  3.000
 X3P  H32  C28  C29  109.66  3.000
 X3P  H33  C28  C27  108.90  3.000
 X3P  H32  C28  C27  109.38  3.000
 X3P  C29  C28  C27  113.71  3.000
 X3P  H36  C29  H35  107.45  3.000
 X3P  H36  C29  H34  107.32  3.000
 X3P  H35  C29  H34  107.53  3.000
 X3P  H36  C29  C28  112.09  3.000
 X3P  H35  C29  C28  110.92  3.000
 X3P  H34  C29  C28  111.30  3.000
 X3P  O32  C31  C32  122.45  3.000
 X3P  C32  C31  O31  119.61  3.000
 X3P  O32  C31  O31  117.92  3.000
 X3P  C31  O31  C3   121.88  3.000
 X3P  H38  C32  H37  107.05  3.000
 X3P  H38  C32  C33  109.51  3.000
 X3P  H37  C32  C33  108.83  3.000
 X3P  H38  C32  C31  112.24  3.000
 X3P  H37  C32  C31  106.88  3.000
 X3P  C33  C32  C31  112.13  3.000
 X3P  H40  C33  H39  106.48  3.000
 X3P  H40  C33  C34  110.29  3.000
 X3P  H39  C33  C34  109.42  3.000
 X3P  H40  C33  C32  109.20  3.000
 X3P  H39  C33  C32  110.50  3.000
 X3P  C34  C33  C32  110.86  3.000
 X3P  H42  C34  H41  106.12  3.000
 X3P  H42  C34  C35  108.59  3.000
 X3P  H41  C34  C35  109.82  3.000
 X3P  H42  C34  C33  108.82  3.000
 X3P  H41  C34  C33  109.06  3.000
 X3P  C35  C34  C33  114.12  3.000
 X3P  H44  C35  H43  105.89  3.000
 X3P  H44  C35  C36  109.13  3.000
 X3P  H43  C35  C36  108.91  3.000
 X3P  H44  C35  C34  108.98  3.000
 X3P  H43  C35  C34  108.65  3.000
 X3P  C36  C35  C34  114.91  3.000
 X3P  H46  C36  H45  106.07  3.000
 X3P  H46  C36  C37  109.42  3.000
 X3P  H45  C36  C37  108.87  3.000
 X3P  H46  C36  C35  109.54  3.000
 X3P  H45  C36  C35  110.13  3.000
 X3P  C37  C36  C35  112.60  3.000
 X3P  H48  C37  H47  105.91  3.000
 X3P  H48  C37  C38  109.53  3.000
 X3P  H47  C37  C38  109.70  3.000
 X3P  H48  C37  C36  109.07  3.000
 X3P  H47  C37  C36  109.38  3.000
 X3P  C38  C37  C36  113.01  3.000
 X3P  H51  C38  H50  107.49  3.000
 X3P  H51  C38  H49  107.61  3.000
 X3P  H50  C38  H49  107.63  3.000
 X3P  H51  C38  C37  111.18  3.000
 X3P  H50  C38  C37  111.11  3.000
 X3P  H49  C38  C37  111.62  3.000
 X3P  O22  C21  C22  120.34  3.000
 X3P  C22  C21  O21  108.34  3.000
 X3P  O22  C21  O21  116.54  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     -63.33  30.0  1
 X3P  Var_02  C12  C11  O12  P     -79.28  30.0  1
 X3P  Var_03  C2   C1   O11  P     -91.73  30.0  3
 X3P  Var_04  O12  P    O11  C1     77.73  30.0  1
 X3P  Var_05  O22  C21  O21  C2    -82.81  30.0  3
 X3P  Var_06  O32  C31  O31  C3    178.51  30.0  3
 X3P  Var_07  C13  N    C12  C11   -55.34  30.0  3
 X3P  Var_08  C24  C23  C22  C21    61.01  30.0  3
 X3P  Var_09  C23  C22  C21  O21  -166.52  30.0  3
 X3P  Var_10  C25  C24  C23  C22   179.79  30.0  3
 X3P  Var_11  C26  C25  C24  C23   -72.76  30.0  3
 X3P  Var_12  C27  C26  C25  C24  -179.07  30.0  3
 X3P  Var_13  C28  C27  C26  C25   176.80  30.0  2
 X3P  Var_14  C29  C28  C27  C26   -67.27  30.0  3
 X3P  Var_15  C34  C33  C32  C31   174.31  30.0  3
 X3P  Var_16  C33  C32  C31  O31    89.68  30.0  3
 X3P  Var_17  C35  C34  C33  C32   171.96  30.0  3
 X3P  Var_18  C36  C35  C34  C33    61.98  30.0  3
 X3P  Var_19  C37  C36  C35  C34   177.84  30.0  3
 X3P  Var_20  C38  C37  C36  C35   179.01  30.0  3
 X3P  Var_21  H10  C13  N    C12  -172.38  30.0  3
 X3P  Var_22  H17  C15  N    C12   -60.28  30.0  3
 X3P  Var_23  H13  C14  N    C12    45.17  30.0  3
 X3P  Var_24  H34  C29  C28  C27  -177.09  30.0  3
 X3P  Var_25  H4   C3   O31  C31   -53.70  30.0  3
 X3P  Var_26  H49  C38  C37  C36   179.80  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

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

