# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 15:50:58 2022
#   Inital geometry file: a 173 line input string
#   Ligand name: [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCCN
#
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
 82T  82T  "[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate"  ligand  79  32  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_82T
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
 82T  C10  C  CH2    0  -0.427  110.1456  130.4192  109.7778
 82T  C13  C  CH2    0  -0.430  109.5450  133.7209  110.7852
 82T  C15  C  CH2    0  -0.426  112.0145  133.7173  110.1205
 82T  C17  C  CH2    0  -0.635  113.9346  133.8759  111.7801
 82T  C21  C  CH2    0  -0.202  114.8627  131.3110  112.8028
 82T  C22  C  CH1    0  -0.015  115.3078  130.1484  111.9242
 82T  C1   C  CH3    0  -0.659  106.4392  125.2411  105.4215
 82T  C2   C  CH2    0  -0.416  107.5675  125.9695  106.1372
 82T  C3   C  CH2    0  -0.398  108.4392  125.0429  106.9758
 82T  C4   C  CH2    0  -0.418  109.5523  125.7803  107.7078
 82T  C5   C  CH2    0  -0.421  110.4216  124.8620  108.5581
 82T  C6   C  CH2    0  -0.427  111.5612  125.5490  109.3073
 82T  C7   C  CH2    0  -0.437  111.0982  126.6517  110.2674
 82T  C8   C  CH2    0  -0.432  111.0957  128.0549  109.6577
 82T  C9   C  CH2    0  -0.418  110.1572  129.0164  110.3733
 82T  C11  C  CH2    0  -0.434  108.9799  131.2637  110.2844
 82T  C12  C  CH2    0  -0.433  108.9762  132.7145  109.7857
 82T  C14  C  CH2    0  -0.446  110.9874  133.4796  111.2227
 82T  C16  C  CH2    0  -0.444  113.4206  133.2459  110.4784
 82T  C18  C  C      0   0.558  115.3884  133.5832  112.0456
 82T  C23  C  CH2    0  -0.159  114.4028  128.9502  112.1521
 82T  C29  C  CH2    0  -0.155  117.9031  126.0186  110.6749
 82T  C30  C  CH2    0  -0.309  118.7918  126.2735  109.4750
 82T  N31  N  NH2    0  -0.795  118.0887  126.0538  108.2210
 82T  O19  O  O      0  -0.433  116.2690  134.3695  111.8049
 82T  O20  O  O2     0  -0.444  115.7445  132.4103  112.5735
 82T  O24  O  O2     0  -0.613  114.6316  127.9260  111.2094
 82T  O26  O  O      0  -0.783  114.7989  125.4378  110.8323
 82T  O27  O  OP    -1  -0.799  115.7898  126.4625  113.0076
 82T  O28  O  O2     0  -0.609  116.8481  126.9590  110.7090
 82T  O32  O  OH1    0  -0.656  116.6282  129.7729  112.2217
 82T  P25  P  P      0   1.339  115.4879  126.5634  111.5432
 82T  H1   H  HCH2   0   0.208  110.0779  130.3505  108.6863
 82T  H2   H  HCH2   0   0.222  111.1003  130.9117  109.9878
 82T  H3   H  HCH2   0   0.214  109.4643  134.7294  110.3661
 82T  H4   H  HCH2   0   0.218  108.9070  133.7142  111.6745
 82T  H5   H  HCH2   0   0.222  112.0373  134.7841  109.8751
 82T  H6   H  HCH2   0   0.232  111.7118  133.2005  109.2057
 82T  H7   H  HCH2   0   0.276  113.8442  134.9605  111.7061
 82T  H8   H  HCH2   0   0.275  113.3176  133.5666  112.6260
 82T  H9   H  HCH2   0   0.244  113.8206  131.5672  112.6131
 82T  H10  H  HCH2   0   0.255  114.9516  131.0458  113.8587
 82T  H11  H  HCH1   0   0.214  115.2096  130.4588  110.8728
 82T  H12  H  HCH3   0   0.224  105.8321  125.9252  104.8275
 82T  H13  H  HCH3   0   0.214  106.8302  124.4765  104.7478
 82T  H14  H  HCH3   0   0.214  105.7773  124.7439  106.1330
 82T  H15  H  HCH2   0   0.209  108.1943  126.4864  105.4039
 82T  H16  H  HCH2   0   0.208  107.1502  126.7501  106.7811
 82T  H17  H  HCH2   0   0.204  107.8129  124.5155  107.7041
 82T  H18  H  HCH2   0   0.204  108.8718  124.2693  106.3318
 82T  H19  H  HCH2   0   0.203  110.1778  126.3094  106.9799
 82T  H20  H  HCH2   0   0.213  109.1016  126.5527  108.3392
 82T  H21  H  HCH2   0   0.204  109.7823  124.3511  109.2868
 82T  H22  H  HCH2   0   0.211  110.8377  124.0755  107.9197
 82T  H23  H  HCH2   0   0.221  112.1099  124.7864  109.8634
 82T  H24  H  HCH2   0   0.207  112.2790  125.9660  108.5925
 82T  H25  H  HCH2   0   0.208  110.0928  126.4086  110.6301
 82T  H26  H  HCH2   0   0.220  111.7356  126.6604  111.1560
 82T  H27  H  HCH2   0   0.215  112.1175  128.4486  109.6622
 82T  H28  H  HCH2   0   0.218  110.8043  128.0072  108.6052
 82T  H29  H  HCH2   0   0.209  110.4164  129.0729  111.4365
 82T  H30  H  HCH2   0   0.204  109.1425  128.6032  110.3332
 82T  H31  H  HCH2   0   0.211  108.9686  131.2514  111.3805
 82T  H32  H  HCH2   0   0.220  108.0538  130.7687  109.9780
 82T  H33  H  HCH2   0   0.214  109.5125  132.7761  108.8337
 82T  H34  H  HCH2   0   0.225  107.9512  133.0193  109.5600
 82T  H35  H  HCH2   0   0.229  111.2018  134.1442  112.0638
 82T  H36  H  HCH2   0   0.219  111.0943  132.4626  111.6164
 82T  H37  H  HCH2   0   0.235  113.4182  132.1548  110.5534
 82T  H38  H  HCH2   0   0.246  114.1047  133.4949  109.6638
 82T  H39  H  HCH2   0   0.226  113.3632  129.2722  112.0382
 82T  H40  H  HCH2   0   0.216  114.5232  128.5874  113.1771
 82T  H41  H  HCH2   0   0.196  117.5226  124.9899  110.6263
 82T  H42  H  HCH2   0   0.205  118.5123  126.0887  111.5834
 82T  H43  H  HCH2   0   0.195  119.6860  125.6460  109.5999
 82T  H44  H  HCH2   0   0.220  119.1414  127.3092  109.5025
 82T  H45  H  HNH2   0   0.346  118.7000  126.2882  107.4497
 82T  H46  H  HNH2   0   0.336  117.8873  125.0663  108.1191
 82T  H49  H  HOH1   0   0.450  117.2252  130.4531  111.8956

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
 82T  C1   C2   single  1.522  0.020  1.522
 82T  C3   C2   single  1.524  0.020  1.524
 82T  C3   C4   single  1.523  0.020  1.523
 82T  C5   C4   single  1.524  0.020  1.524
 82T  C5   C6   single  1.527  0.020  1.527
 82T  N31  C30  single  1.454  0.020  1.454
 82T  C6   C7   single  1.534  0.020  1.534
 82T  C12  C11  single  1.534  0.020  1.534
 82T  C12  C13  single  1.528  0.020  1.528
 82T  C30  C29  single  1.515  0.020  1.515
 82T  C11  C10  single  1.526  0.020  1.526
 82T  O24  C23  single  1.411  0.020  1.411
 82T  O24  P25  single  1.644  0.020  1.644
 82T  O28  P25  single  1.644  0.020  1.644
 82T  O28  C29  single  1.414  0.020  1.414
 82T  C10  C9   single  1.524  0.020  1.524
 82T  C8   C7   single  1.530  0.020  1.530
 82T  C8   C9   single  1.522  0.020  1.522
 82T  C13  C14  single  1.526  0.020  1.526
 82T  O26  P25  deloc   1.499  0.020  1.499
 82T  C15  C16  single  1.526  0.020  1.526
 82T  C15  C14  single  1.525  0.020  1.525
 82T  C23  C22  single  1.519  0.020  1.519
 82T  P25  O27  deloc   1.499  0.020  1.499
 82T  C16  C17  single  1.535  0.020  1.535
 82T  C22  O32  single  1.405  0.020  1.405
 82T  C22  C21  single  1.524  0.020  1.524
 82T  C21  O20  single  1.428  0.020  1.428
 82T  C17  C18  single  1.506  0.020  1.506
 82T  O20  C18  single  1.335  0.020  1.335
 82T  C18  O19  double  1.205  0.020  1.205
 82T  C10  H1   single  0.970  0.020  1.090
 82T  C10  H2   single  0.970  0.020  1.090
 82T  C13  H3   single  0.970  0.020  1.090
 82T  C13  H4   single  0.970  0.020  1.090
 82T  C15  H5   single  0.970  0.020  1.090
 82T  C15  H6   single  0.970  0.020  1.090
 82T  C17  H7   single  0.970  0.020  1.090
 82T  C17  H8   single  0.970  0.020  1.090
 82T  C21  H9   single  0.970  0.020  1.090
 82T  C21  H10  single  0.970  0.020  1.090
 82T  C22  H11  single  0.970  0.020  1.090
 82T  C1   H12  single  0.970  0.020  1.090
 82T  C1   H13  single  0.970  0.020  1.090
 82T  C1   H14  single  0.970  0.020  1.090
 82T  C2   H15  single  0.970  0.020  1.090
 82T  C2   H16  single  0.970  0.020  1.090
 82T  C3   H17  single  0.970  0.020  1.090
 82T  C3   H18  single  0.970  0.020  1.090
 82T  C4   H19  single  0.970  0.020  1.090
 82T  C4   H20  single  0.970  0.020  1.090
 82T  C5   H21  single  0.970  0.020  1.090
 82T  C5   H22  single  0.970  0.020  1.090
 82T  C6   H23  single  0.970  0.020  1.090
 82T  C6   H24  single  0.970  0.020  1.090
 82T  C7   H25  single  0.970  0.020  1.090
 82T  C7   H26  single  0.970  0.020  1.090
 82T  C8   H27  single  0.970  0.020  1.090
 82T  C8   H28  single  0.970  0.020  1.090
 82T  C9   H29  single  0.970  0.020  1.090
 82T  C9   H30  single  0.970  0.020  1.090
 82T  C11  H31  single  0.970  0.020  1.090
 82T  C11  H32  single  0.970  0.020  1.090
 82T  C12  H33  single  0.970  0.020  1.090
 82T  C12  H34  single  0.970  0.020  1.090
 82T  C14  H35  single  0.970  0.020  1.090
 82T  C14  H36  single  0.970  0.020  1.090
 82T  C16  H37  single  0.970  0.020  1.090
 82T  C16  H38  single  0.970  0.020  1.090
 82T  C23  H39  single  0.970  0.020  1.090
 82T  C23  H40  single  0.970  0.020  1.090
 82T  C29  H41  single  0.970  0.020  1.090
 82T  C29  H42  single  0.970  0.020  1.090
 82T  C30  H43  single  0.970  0.020  1.090
 82T  C30  H44  single  0.970  0.020  1.090
 82T  N31  H45  single  0.890  0.020  1.040
 82T  N31  H46  single  0.890  0.020  1.040
 82T  O32  H49  single  0.850  0.020  0.980

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
 82T  H2   C10  H1   105.85  3.000
 82T  H2   C10  C11  110.71  3.000
 82T  H1   C10  C11  108.56  3.000
 82T  H2   C10  C9   109.42  3.000
 82T  H1   C10  C9   109.39  3.000
 82T  C11  C10  C9   112.67  3.000
 82T  H4   C13  H3   105.89  3.000
 82T  H4   C13  C14  108.48  3.000
 82T  H3   C13  C14  108.96  3.000
 82T  H4   C13  C12  108.08  3.000
 82T  H3   C13  C12  109.19  3.000
 82T  C14  C13  C12  115.79  3.000
 82T  H6   C15  H5   106.19  3.000
 82T  H6   C15  C16  107.78  3.000
 82T  H5   C15  C16  109.54  3.000
 82T  H6   C15  C14  110.15  3.000
 82T  H5   C15  C14  109.13  3.000
 82T  C16  C15  C14  113.76  3.000
 82T  H8   C17  H7   106.70  3.000
 82T  H8   C17  C18  110.72  3.000
 82T  H7   C17  C18  106.57  3.000
 82T  H8   C17  C16  110.58  3.000
 82T  H7   C17  C16  108.83  3.000
 82T  C18  C17  C16  113.14  3.000
 82T  H10  C21  H9   107.65  3.000
 82T  H10  C21  O20  106.97  3.000
 82T  H9   C21  O20  112.43  3.000
 82T  H10  C21  C22  110.38  3.000
 82T  H9   C21  C22  111.00  3.000
 82T  O20  C21  C22  108.33  3.000
 82T  H11  C22  O32  111.19  3.000
 82T  H11  C22  C23  108.22  3.000
 82T  O32  C22  C23  108.51  3.000
 82T  H11  C22  C21  108.03  3.000
 82T  O32  C22  C21  110.88  3.000
 82T  C23  C22  C21  109.96  3.000
 82T  H14  C1   H13  107.48  3.000
 82T  H14  C1   H12  107.65  3.000
 82T  H13  C1   H12  107.62  3.000
 82T  H14  C1   C2   111.16  3.000
 82T  H13  C1   C2   111.10  3.000
 82T  H12  C1   C2   111.63  3.000
 82T  H16  C2   H15  106.01  3.000
 82T  H16  C2   C3   109.15  3.000
 82T  H15  C2   C3   109.17  3.000
 82T  H16  C2   C1   109.59  3.000
 82T  H15  C2   C1   109.60  3.000
 82T  C3   C2   C1   113.07  3.000
 82T  H18  C3   H17  106.05  3.000
 82T  H18  C3   C4   109.63  3.000
 82T  H17  C3   C4   109.36  3.000
 82T  H18  C3   C2   109.38  3.000
 82T  H17  C3   C2   109.36  3.000
 82T  C4   C3   C2   112.85  3.000
 82T  H20  C4   H19  106.11  3.000
 82T  H20  C4   C5   109.77  3.000
 82T  H19  C4   C5   109.63  3.000
 82T  H20  C4   C3   108.54  3.000
 82T  H19  C4   C3   109.37  3.000
 82T  C5   C4   C3   113.17  3.000
 82T  H22  C5   H21  105.93  3.000
 82T  H22  C5   C6   109.00  3.000
 82T  H21  C5   C6   108.59  3.000
 82T  H22  C5   C4   108.92  3.000
 82T  H21  C5   C4   108.61  3.000
 82T  C6   C5   C4   115.36  3.000
 82T  H24  C6   H23  105.60  3.000
 82T  H24  C6   C7   109.43  3.000
 82T  H23  C6   C7   109.58  3.000
 82T  H24  C6   C5   109.88  3.000
 82T  H23  C6   C5   108.10  3.000
 82T  C7   C6   C5   113.91  3.000
 82T  H26  C7   H25  105.51  3.000
 82T  H26  C7   C8   108.51  3.000
 82T  H25  C7   C8   109.50  3.000
 82T  H26  C7   C6   109.78  3.000
 82T  H25  C7   C6   108.94  3.000
 82T  C8   C7   C6   114.23  3.000
 82T  H28  C8   H27  105.57  3.000
 82T  H28  C8   C9   108.41  3.000
 82T  H27  C8   C9   110.26  3.000
 82T  H28  C8   C7   110.12  3.000
 82T  H27  C8   C7   109.06  3.000
 82T  C9   C8   C7   113.14  3.000
 82T  H30  C9   H29  105.89  3.000
 82T  H30  C9   C8   108.39  3.000
 82T  H29  C9   C8   110.05  3.000
 82T  H30  C9   C10  109.00  3.000
 82T  H29  C9   C10  109.48  3.000
 82T  C8   C9   C10  113.72  3.000
 82T  H32  C11  H31  105.44  3.000
 82T  H32  C11  C12  109.56  3.000
 82T  H31  C11  C12  109.61  3.000
 82T  H32  C11  C10  107.66  3.000
 82T  H31  C11  C10  109.49  3.000
 82T  C12  C11  C10  114.66  3.000
 82T  H34  C12  H33  105.32  3.000
 82T  H34  C12  C11  109.46  3.000
 82T  H33  C12  C11  109.56  3.000
 82T  H34  C12  C13  107.49  3.000
 82T  H33  C12  C13  110.45  3.000
 82T  C11  C12  C13  114.16  3.000
 82T  H36  C14  H35  105.58  3.000
 82T  H36  C14  C15  109.79  3.000
 82T  H35  C14  C15  109.22  3.000
 82T  H36  C14  C13  109.99  3.000
 82T  H35  C14  C13  108.04  3.000
 82T  C15  C14  C13  113.87  3.000
 82T  H38  C16  H37  106.25  3.000
 82T  H38  C16  C17  109.22  3.000
 82T  H37  C16  C17  110.62  3.000
 82T  H38  C16  C15  109.37  3.000
 82T  H37  C16  C15  108.81  3.000
 82T  C17  C16  C15  112.39  3.000
 82T  O20  C18  O19  117.23  3.000
 82T  O19  C18  C17  122.91  3.000
 82T  O20  C18  C17  119.86  3.000
 82T  H40  C23  H39  107.43  3.000
 82T  H40  C23  O24  111.57  3.000
 82T  H39  C23  O24  107.35  3.000
 82T  H40  C23  C22  109.67  3.000
 82T  H39  C23  C22  108.56  3.000
 82T  O24  C23  C22  112.08  3.000
 82T  H42  C29  H41  106.81  3.000
 82T  H42  C29  O28  110.63  3.000
 82T  H41  C29  O28  111.46  3.000
 82T  H42  C29  C30  108.65  3.000
 82T  H41  C29  C30  109.02  3.000
 82T  O28  C29  C30  110.18  3.000
 82T  H44  C30  H43  106.13  3.000
 82T  H44  C30  N31  108.62  3.000
 82T  H43  C30  N31  113.89  3.000
 82T  H44  C30  C29  109.09  3.000
 82T  H43  C30  C29  106.92  3.000
 82T  N31  C30  C29  111.96  3.000
 82T  H46  N31  H45  105.62  3.000
 82T  H46  N31  C30  109.28  3.000
 82T  H45  N31  C30  109.29  3.000
 82T  C18  O20  C21  125.13  3.000
 82T  P25  O24  C23  123.41  3.000
 82T  P25  O28  C29  118.01  3.000
 82T  H49  O32  C22  108.82  3.000
 82T  O28  P25  O27  110.20  3.000
 82T  O27  P25  O26  120.37  3.000
 82T  O28  P25  O26  108.68  3.000
 82T  O27  P25  O24  111.05  3.000
 82T  O26  P25  O24  106.66  3.000
 82T  O28  P25  O24   97.38  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
 82T  Var_01   C13  C12  C11  C10   -98.77  30.0  1
 82T  Var_02   C7   C8   C9   C10   179.92  30.0  1
 82T  Var_03   C16  C15  C14  C13  -169.88  30.0  2
 82T  Var_04   C18  C17  C16  C15  -171.59  30.0  3
 82T  Var_05   C12  C13  C14  C15    68.98  30.0  1
 82T  Var_06   C14  C15  C16  C17   -55.70  30.0  2
 82T  Var_07   C21  O20  C18  C17     6.61  30.0  1
 82T  Var_08   O19  C18  O20  C21  -173.57  30.0  3
 82T  Var_09   P25  O24  C23  C22   102.48  30.0  1
 82T  Var_10   C18  O20  C21  C22   115.93  30.0  3
 82T  Var_11   C4   C3   C2   C1   -179.05  30.0  1
 82T  Var_12   C5   C4   C3   C2    179.52  30.0  3
 82T  Var_13   C6   C5   C4   C3    179.58  30.0  1
 82T  Var_14   C7   C6   C5   C4     58.64  30.0  3
 82T  Var_15   C8   C7   C6   C5    -93.40  30.0  3
 82T  Var_16   C9   C8   C7   C6    157.24  30.0  1
 82T  Var_17   C11  C10  C9   C8    166.52  30.0  1
 82T  Var_18   C12  C11  C10  C9    176.16  30.0  2
 82T  Var_19   C14  C13  C12  C11    59.01  30.0  3
 82T  Var_20   O20  C18  C17  C16   -80.51  30.0  3
 82T  Var_21   O19  C18  C17  C16    99.68  30.0  3
 82T  Var_22   O28  P25  O24  C23  -105.98  30.0  3
 82T  Var_23   O26  P25  O24  C23   141.94  30.0  3
 82T  Var_24   O27  P25  O24  C23     9.04  30.0  3
 82T  Var_25   O24  P25  O28  C29  -178.05  30.0  3
 82T  Var_26   O26  P25  O28  C29   -67.62  30.0  3
 82T  Var_27   O27  P25  O28  C29    66.25  30.0  3
 82T  Var_28   P25  O28  C29  C30   157.55  30.0  1
 82T  Var_29   O28  C29  C30  N31   -64.96  30.0  3
 82T  Var_30   H33  C12  C11  C10    25.69  30.0  1
 82T  Var_31   H34  C12  C11  C10   140.71  30.0  1
 82T  Var_32   H27  C8   C9   C10    57.49  30.0  1
 82T  Var_33   H28  C8   C9   C10   -57.63  30.0  1
 82T  Var_34   H31  C11  C12  C13    24.82  30.0  3
 82T  Var_35   H32  C11  C12  C13   140.07  30.0  3
 82T  Var_36   H5   C15  C14  C13    67.46  30.0  2
 82T  Var_37   H6   C15  C14  C13   -48.75  30.0  2
 82T  Var_38   H7   C17  C16  C15   -53.34  30.0  3
 82T  Var_39   H8   C17  C16  C15    63.56  30.0  3
 82T  Var_40   H3   C13  C14  C15   -54.52  30.0  1
 82T  Var_41   H4   C13  C14  C15  -169.36  30.0  1
 82T  Var_42   H5   C15  C16  C17    66.73  30.0  2
 82T  Var_43   H6   C15  C16  C17  -178.15  30.0  2
 82T  Var_44   H17  C3   C2   C1    -57.09  30.0  1
 82T  Var_45   H18  C3   C2   C1     58.63  30.0  1
 82T  Var_46   H19  C4   C3   C2    -57.94  30.0  3
 82T  Var_47   H20  C4   C3   C2     57.41  30.0  3
 82T  Var_48   H12  C1   C2   C3   -179.89  30.0  3
 82T  Var_49   H13  C1   C2   C3    -59.76  30.0  3
 82T  Var_50   H14  C1   C2   C3     59.89  30.0  3
 82T  Var_51   H21  C5   C4   C3    -58.28  30.0  1
 82T  Var_52   H22  C5   C4   C3     56.66  30.0  1
 82T  Var_53   H15  C2   C3   C4     58.66  30.0  3
 82T  Var_54   H16  C2   C3   C4    -56.79  30.0  3
 82T  Var_55   H23  C6   C5   C4   -179.32  30.0  3
 82T  Var_56   H24  C6   C5   C4    -64.54  30.0  3
 82T  Var_57   H17  C3   C4   C5     57.57  30.0  1
 82T  Var_58   H18  C3   C4   C5    -58.30  30.0  1
 82T  Var_59   H25  C7   C6   C5     29.38  30.0  3
 82T  Var_60   H26  C7   C6   C5    144.46  30.0  3
 82T  Var_61   H19  C4   C5   C6     57.19  30.0  3
 82T  Var_62   H20  C4   C5   C6    -58.99  30.0  3
 82T  Var_63   H27  C8   C7   C6    -79.66  30.0  1
 82T  Var_64   H28  C8   C7   C6     35.75  30.0  1
 82T  Var_65   H21  C5   C6   C7    -63.51  30.0  1
 82T  Var_66   H22  C5   C6   C7   -178.48  30.0  1
 82T  Var_67   H29  C9   C8   C7     56.68  30.0  3
 82T  Var_68   H30  C9   C8   C7    -58.69  30.0  3
 82T  Var_69   H23  C6   C7   C8    145.37  30.0  2
 82T  Var_70   H24  C6   C7   C8     30.02  30.0  2
 82T  Var_71   H1   C10  C9   C8     45.68  30.0  1
 82T  Var_72   H2   C10  C9   C8    -69.86  30.0  1
 82T  Var_73   H31  C11  C10  C9     52.50  30.0  2
 82T  Var_74   H32  C11  C10  C9    -61.65  30.0  2
 82T  Var_75   H25  C7   C8   C9     34.76  30.0  3
 82T  Var_76   H26  C7   C8   C9    -79.93  30.0  3
 82T  Var_77   H3   C13  C12  C11  -177.61  30.0  3
 82T  Var_78   H4   C13  C12  C11   -62.87  30.0  3
 82T  Var_79   H29  C9   C10  C11   -69.93  30.0  3
 82T  Var_80   H30  C9   C10  C11    45.47  30.0  3
 82T  Var_81   H1   C10  C11  C12   -62.53  30.0  3
 82T  Var_82   H2   C10  C11  C12    53.26  30.0  3
 82T  Var_83   H35  C14  C13  C12  -169.51  30.0  3
 82T  Var_84   H36  C14  C13  C12   -54.73  30.0  3
 82T  Var_85   H33  C12  C13  C14   -64.97  30.0  1
 82T  Var_86   H34  C12  C13  C14  -179.38  30.0  1
 82T  Var_87   H37  C16  C15  C14    67.16  30.0  3
 82T  Var_88   H38  C16  C15  C14  -177.18  30.0  3
 82T  Var_89   H35  C14  C15  C16    69.26  30.0  3
 82T  Var_90   H36  C14  C15  C16   -46.07  30.0  3
 82T  Var_91   H37  C16  C17  C18    66.58  30.0  1
 82T  Var_92   H38  C16  C17  C18   -50.02  30.0  1
 82T  Var_93   H9   C21  O20  C18    -7.10  30.0  2
 82T  Var_94   H10  C21  O20  C18  -125.07  30.0  2
 82T  Var_95   H45  N31  C30  C29   176.63  30.0  3
 82T  Var_96   H46  N31  C30  C29   -68.25  30.0  3
 82T  Var_97   H41  C29  C30  N31    57.66  30.0  3
 82T  Var_98   H42  C29  C30  N31   173.70  30.0  3
 82T  Var_99   H7   C17  C18  O19   -19.88  30.0  2
 82T  Var_100  H8   C17  C18  O19  -135.54  30.0  2
 82T  Var_101  H7   C17  C18  O20   159.94  30.0  2
 82T  Var_102  H8   C17  C18  O20    44.27  30.0  2
 82T  Var_103  H43  C30  C29  O28   169.66  30.0  1
 82T  Var_104  H44  C30  C29  O28    55.30  30.0  1
 82T  Var_105  H39  C23  O24  P25  -138.40  30.0  3
 82T  Var_106  H40  C23  O24  P25   -20.95  30.0  3
 82T  Var_107  H41  C29  O28  P25    36.38  30.0  3
 82T  Var_108  H42  C29  O28  P25   -82.30  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
 82T  chir_01  C22  C23  O32  C21  positiv

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
 82T  plan-1  C17  0.020
 82T  plan-1  C18  0.020
 82T  plan-1  O19  0.020
 82T  plan-1  O20  0.020

