# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 22 05:12:47 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  80  32  .  2022-09-16  2022-11-17
;
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  -0.407  111.1408  129.7806  109.2391
 82T  C13  C  CH2   0  -0.434  110.3108  133.4021  110.4780
 82T  C15  C  CH2   0  -0.422  112.5777  134.5747  110.6224
 82T  C17  C  CH2   0  -0.629  114.0279  134.9389  112.6928
 82T  C21  C  CH2   0  -0.206  114.7924  132.3547  113.7865
 82T  C22  C  CH1   0  -0.016  115.3477  131.2980  112.8398
 82T  C1   C  CH3   0  -0.659  106.2913  124.0157  105.6003
 82T  C2   C  CH2   0  -0.416  107.4861  124.8343  106.0697
 82T  C3   C  CH2   0  -0.399  108.4900  124.0114  106.8673
 82T  C4   C  CH2   0  -0.415  109.6797  124.8220  107.3664
 82T  C5   C  CH2   0  -0.418  110.6597  123.9858  108.1804
 82T  C6   C  CH2   0  -0.442  111.8781  124.7428  108.7029
 82T  C7   C  CH2   0  -0.447  111.5418  125.9162  109.6332
 82T  C8   C  CH2   0  -0.429  111.5736  127.2851  108.9624
 82T  C9   C  CH2   0  -0.417  111.1591  128.4099  109.9013
 82T  C11  C  CH2   0  -0.424  110.7412  130.8979  110.1941
 82T  C12  C  CH2   0  -0.426  110.6142  132.2563  109.5130
 82T  C14  C  CH2   0  -0.453  111.4949  133.7885  111.3650
 82T  C16  C  CH2   0  -0.454  113.9627  134.4395  111.2441
 82T  C18  C  C     0   0.556  115.3800  134.6835  113.3086
 82T  C23  C  CH2   0  -0.186  114.3967  130.1198  112.7909
 82T  C29  C  CH2   0  -0.185  115.4559  126.0494  109.8957
 82T  C30  C  CH2   0  -0.316  116.0763  126.1235  108.5190
 82T  N31  N  NH2   0  -0.798  115.1981  126.7713  107.5612
 82T  O19  O  O     0  -0.430  116.2455  135.5194  113.3547
 82T  O20  O  O2    0  -0.445  115.6698  133.4773  113.8114
 82T  O24  O  O2    0  -0.576  114.7867  129.2636  111.7183
 82T  O26  O  O     0  -0.703  113.7548  126.9970  112.5291
 82T  O27  O  OH1   0  -0.735  116.2854  127.4453  112.6485
 82T  O28  O  O2    0  -0.571  115.2062  127.3812  110.3649
 82T  O32  O  OH1   0  -0.658  116.6075  130.8340  113.2484
 82T  P25  P  P     0   1.460  114.8962  127.6861  111.8907
 82T  H1   H  HCH2  0   0.204  110.4501  129.7612  108.3885
 82T  H2   H  HCH2  0   0.205  112.1292  129.9994  108.8205
 82T  H3   H  HCH2  0   0.219  109.9866  134.2826  109.9142
 82T  H4   H  HCH2  0   0.217  109.4602  133.1194  111.1059
 82T  H5   H  HCH2  0   0.223  112.2921  135.6294  110.5652
 82T  H6   H  HCH2  0   0.232  112.6511  134.2267  109.5884
 82T  H7   H  HCH2  0   0.279  113.8702  136.0177  112.7053
 82T  H8   H  HCH2  0   0.276  113.2267  134.5018  113.2902
 82T  H9   H  HCH2  0   0.247  113.7785  132.6273  113.4953
 82T  H10  H  HCH2  0   0.264  114.7514  131.9657  114.8061
 82T  H11  H  HCH1  0   0.231  115.3964  131.7313  111.8303
 82T  H12  H  HCH3  0   0.224  105.5874  124.6215  105.0286
 82T  H13  H  HCH3  0   0.214  106.6067  123.1865  104.9643
 82T  H14  H  HCH3  0   0.214  105.7487  123.5908  106.4469
 82T  H15  H  HCH2  0   0.209  107.9885  125.2799  105.2059
 82T  H16  H  HCH2  0   0.208  107.1380  125.6717  106.6827
 82T  H17  H  HCH2  0   0.204  107.9814  123.5552  107.7239
 82T  H18  H  HCH2  0   0.204  108.8478  123.1789  106.2512
 82T  H19  H  HCH2  0   0.203  110.2011  125.2723  106.5145
 82T  H20  H  HCH2  0   0.212  109.3100  125.6565  107.9712
 82T  H21  H  HCH2  0   0.206  110.1275  123.5476  109.0319
 82T  H22  H  HCH2  0   0.212  110.9994  123.1418  107.5710
 82T  H23  H  HCH2  0   0.222  112.5189  124.0298  109.2286
 82T  H24  H  HCH2  0   0.216  112.4726  125.1013  107.8549
 82T  H25  H  HCH2  0   0.213  110.5516  125.7543  110.0746
 82T  H26  H  HCH2  0   0.223  112.2355  125.9350  110.4777
 82T  H27  H  HCH2  0   0.207  112.5844  127.4771  108.5860
 82T  H28  H  HCH2  0   0.214  110.9202  127.2867  108.0838
 82T  H29  H  HCH2  0   0.207  111.8347  128.4290  110.7637
 82T  H30  H  HCH2  0   0.204  110.1639  128.1926  110.3051
 82T  H31  H  HCH2  0   0.221  111.4761  130.9469  111.0047
 82T  H32  H  HCH2  0   0.205  109.7867  130.6454  110.6690
 82T  H33  H  HCH2  0   0.209  111.5329  132.4720  108.9563
 82T  H34  H  HCH2  0   0.218  109.8212  132.1966  108.7614
 82T  H35  H  HCH2  0   0.229  111.1361  134.3758  112.2141
 82T  H36  H  HCH2  0   0.224  111.9347  132.8838  111.8003
 82T  H37  H  HCH2  0   0.236  114.2568  133.3885  111.1840
 82T  H38  H  HCH2  0   0.248  114.6933  134.9926  110.6494
 82T  H39  H  HCH2  0   0.262  113.3806  130.4677  112.5940
 82T  H40  H  HCH2  0   0.246  114.3918  129.5973  113.7523
 82T  H41  H  HCH2  0   0.247  114.5149  125.4937  109.8654
 82T  H42  H  HCH2  0   0.241  116.1378  125.5230  110.5688
 82T  H43  H  HCH2  0   0.211  116.3565  125.0961  108.2495
 82T  H44  H  HCH2  0   0.233  117.0082  126.6903  108.5794
 82T  H45  H  HNH2  0   0.353  115.6929  126.9117  106.6902
 82T  H46  H  HNH2  0   0.351  114.4202  126.1611  107.3436
 82T  H48  H  HOH1  0   0.496  116.2189  126.8548  113.4099
 82T  H49  H  HOH1  0   0.456  117.2603  131.5214  113.0827

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  1.524  0.020  1.524
 82T  C5   C4   single  1.524  0.020  1.524
 82T  C5   C6   single  1.527  0.020  1.527
 82T  N31  C30  single  1.452  0.020  1.452
 82T  C6   C7   single  1.535  0.020  1.535
 82T  C12  C11  single  1.525  0.020  1.525
 82T  C12  C13  single  1.528  0.020  1.528
 82T  C30  C29  single  1.512  0.020  1.512
 82T  C11  C10  single  1.523  0.020  1.523
 82T  O24  C23  single  1.427  0.020  1.427
 82T  O24  P25  single  1.591  0.020  1.591
 82T  O28  P25  single  1.587  0.020  1.587
 82T  O28  C29  single  1.434  0.020  1.434
 82T  C10  C9   single  1.522  0.020  1.522
 82T  C8   C7   single  1.525  0.020  1.525
 82T  C8   C9   single  1.523  0.020  1.523
 82T  C13  C14  single  1.529  0.020  1.529
 82T  O26  P25  double  1.478  0.020  1.478
 82T  C15  C16  single  1.524  0.020  1.524
 82T  C15  C14  single  1.530  0.020  1.530
 82T  C23  C22  single  1.515  0.020  1.515
 82T  P25  O27  single  1.601  0.020  1.601
 82T  C16  C17  single  1.534  0.020  1.534
 82T  C22  O32  single  1.403  0.020  1.403
 82T  C22  C21  single  1.524  0.020  1.524
 82T  C21  O20  single  1.425  0.020  1.425
 82T  C17  C18  single  1.508  0.020  1.508
 82T  O20  C18  single  1.339  0.020  1.339
 82T  C18  O19  double  1.204  0.020  1.204
 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  O27  H48  single  0.850  0.020  0.980
 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   105.99  3.000
 82T  H2   C10  C11  109.25  3.000
 82T  H1   C10  C11  109.53  3.000
 82T  H2   C10  C9   109.59  3.000
 82T  H1   C10  C9   109.23  3.000
 82T  C11  C10  C9   113.01  3.000
 82T  H4   C13  H3   105.85  3.000
 82T  H4   C13  C14  109.53  3.000
 82T  H3   C13  C14  108.96  3.000
 82T  H4   C13  C12  108.84  3.000
 82T  H3   C13  C12  109.67  3.000
 82T  C14  C13  C12  113.70  3.000
 82T  H6   C15  H5   105.95  3.000
 82T  H6   C15  C16  107.25  3.000
 82T  H5   C15  C16  110.13  3.000
 82T  H6   C15  C14  110.05  3.000
 82T  H5   C15  C14  109.62  3.000
 82T  C16  C15  C14  113.54  3.000
 82T  H8   C17  H7   106.50  3.000
 82T  H8   C17  C18  111.54  3.000
 82T  H7   C17  C18  107.02  3.000
 82T  H8   C17  C16  110.83  3.000
 82T  H7   C17  C16  109.07  3.000
 82T  C18  C17  C16  111.64  3.000
 82T  H10  C21  H9   107.68  3.000
 82T  H10  C21  O20  106.70  3.000
 82T  H9   C21  O20  112.37  3.000
 82T  H10  C21  C22  110.29  3.000
 82T  H9   C21  C22  110.28  3.000
 82T  O20  C21  C22  109.45  3.000
 82T  H11  C22  O32  110.96  3.000
 82T  H11  C22  C23  107.73  3.000
 82T  O32  C22  C23  108.41  3.000
 82T  H11  C22  C21  108.26  3.000
 82T  O32  C22  C21  112.06  3.000
 82T  C23  C22  C21  109.31  3.000
 82T  H14  C1   H13  107.45  3.000
 82T  H14  C1   H12  107.57  3.000
 82T  H13  C1   H12  107.64  3.000
 82T  H14  C1   C2   111.11  3.000
 82T  H13  C1   C2   111.18  3.000
 82T  H12  C1   C2   111.69  3.000
 82T  H16  C2   H15  106.06  3.000
 82T  H16  C2   C3   109.25  3.000
 82T  H15  C2   C3   109.31  3.000
 82T  H16  C2   C1   109.54  3.000
 82T  H15  C2   C1   109.63  3.000
 82T  C3   C2   C1   112.84  3.000
 82T  H18  C3   H17  105.95  3.000
 82T  H18  C3   C4   109.48  3.000
 82T  H17  C3   C4   109.14  3.000
 82T  H18  C3   C2   109.34  3.000
 82T  H17  C3   C2   109.16  3.000
 82T  C4   C3   C2   113.49  3.000
 82T  H20  C4   H19  106.08  3.000
 82T  H20  C4   C5   109.90  3.000
 82T  H19  C4   C5   109.56  3.000
 82T  H20  C4   C3   108.83  3.000
 82T  H19  C4   C3   109.61  3.000
 82T  C5   C4   C3   112.65  3.000
 82T  H22  C5   H21  105.96  3.000
 82T  H22  C5   C6   108.97  3.000
 82T  H21  C5   C6   108.67  3.000
 82T  H22  C5   C4   108.97  3.000
 82T  H21  C5   C4   108.79  3.000
 82T  C6   C5   C4   115.09  3.000
 82T  H24  C6   H23  105.52  3.000
 82T  H24  C6   C7   109.74  3.000
 82T  H23  C6   C7   109.61  3.000
 82T  H24  C6   C5   109.29  3.000
 82T  H23  C6   C5   108.00  3.000
 82T  C7   C6   C5   114.31  3.000
 82T  H26  C7   H25  105.35  3.000
 82T  H26  C7   C8   108.13  3.000
 82T  H25  C7   C8   109.19  3.000
 82T  H26  C7   C6   110.02  3.000
 82T  H25  C7   C6   109.22  3.000
 82T  C8   C7   C6   114.53  3.000
 82T  H28  C8   H27  105.94  3.000
 82T  H28  C8   C9   109.35  3.000
 82T  H27  C8   C9   109.48  3.000
 82T  H28  C8   C7   109.99  3.000
 82T  H27  C8   C7   109.13  3.000
 82T  C9   C8   C7   112.72  3.000
 82T  H30  C9   H29  105.87  3.000
 82T  H30  C9   C8   109.14  3.000
 82T  H29  C9   C8   109.29  3.000
 82T  H30  C9   C10  109.14  3.000
 82T  H29  C9   C10  109.51  3.000
 82T  C8   C9   C10  113.59  3.000
 82T  H32  C11  H31  105.91  3.000
 82T  H32  C11  C12  109.05  3.000
 82T  H31  C11  C12  110.28  3.000
 82T  H32  C11  C10  109.34  3.000
 82T  H31  C11  C10  108.71  3.000
 82T  C12  C11  C10  113.28  3.000
 82T  H34  C12  H33  105.64  3.000
 82T  H34  C12  C11  108.58  3.000
 82T  H33  C12  C11  109.42  3.000
 82T  H34  C12  C13  109.31  3.000
 82T  H33  C12  C13  109.86  3.000
 82T  C11  C12  C13  113.72  3.000
 82T  H36  C14  H35  105.47  3.000
 82T  H36  C14  C15  109.44  3.000
 82T  H35  C14  C15  109.46  3.000
 82T  H36  C14  C13  109.42  3.000
 82T  H35  C14  C13  109.40  3.000
 82T  C15  C14  C13  113.34  3.000
 82T  H38  C16  H37  106.08  3.000
 82T  H38  C16  C17  108.72  3.000
 82T  H37  C16  C17  110.71  3.000
 82T  H38  C16  C15  109.92  3.000
 82T  H37  C16  C15  107.90  3.000
 82T  C17  C16  C15  113.27  3.000
 82T  O20  C18  O19  117.10  3.000
 82T  O19  C18  C17  122.87  3.000
 82T  O20  C18  C17  120.02  3.000
 82T  H40  C23  H39  107.84  3.000
 82T  H40  C23  O24  112.03  3.000
 82T  H39  C23  O24  108.06  3.000
 82T  H40  C23  C22  110.23  3.000
 82T  H39  C23  C22  110.01  3.000
 82T  O24  C23  C22  108.63  3.000
 82T  H42  C29  H41  108.01  3.000
 82T  H42  C29  O28  110.75  3.000
 82T  H41  C29  O28  109.35  3.000
 82T  H42  C29  C30  109.17  3.000
 82T  H41  C29  C30  110.66  3.000
 82T  O28  C29  C30  108.90  3.000
 82T  H44  C30  H43  106.33  3.000
 82T  H44  C30  N31  108.73  3.000
 82T  H43  C30  N31  114.19  3.000
 82T  H44  C30  C29  108.97  3.000
 82T  H43  C30  C29  106.39  3.000
 82T  N31  C30  C29  111.98  3.000
 82T  H46  N31  H45  105.93  3.000
 82T  H46  N31  C30  109.73  3.000
 82T  H45  N31  C30  109.51  3.000
 82T  C18  O20  C21  124.75  3.000
 82T  P25  O24  C23  122.18  3.000
 82T  H48  O27  P25  113.92  3.000
 82T  P25  O28  C29  121.82  3.000
 82T  H49  O32  C22  108.82  3.000
 82T  O28  P25  O27  104.88  3.000
 82T  O27  P25  O26  113.30  3.000
 82T  O28  P25  O26  118.46  3.000
 82T  O27  P25  O24  105.08  3.000
 82T  O26  P25  O24  117.13  3.000
 82T  O28  P25  O24   95.73  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  -175.91  30.0  2
 82T  Var_02   C7   C8   C9   C10  -178.15  30.0  1
 82T  Var_03   C16  C15  C14  C13  -154.48  30.0  2
 82T  Var_04   C18  C17  C16  C15   175.26  30.0  3
 82T  Var_05   C12  C13  C14  C15    74.76  30.0  2
 82T  Var_06   C14  C15  C16  C17   -60.18  30.0  2
 82T  Var_07   C21  O20  C18  C17     1.76  30.0  2
 82T  Var_08   O19  C18  O20  C21  -176.99  30.0  3
 82T  Var_09   P25  O24  C23  C22   133.74  30.0  1
 82T  Var_10   C18  O20  C21  C22   111.24  30.0  3
 82T  Var_11   C4   C3   C2   C1   -178.94  30.0  1
 82T  Var_12   C5   C4   C3   C2    179.07  30.0  3
 82T  Var_13   C6   C5   C4   C3    179.71  30.0  1
 82T  Var_14   C7   C6   C5   C4     60.12  30.0  3
 82T  Var_15   C8   C7   C6   C5    -99.75  30.0  3
 82T  Var_16   C9   C8   C7   C6    176.82  30.0  1
 82T  Var_17   C11  C10  C9   C8   -179.29  30.0  2
 82T  Var_18   C12  C11  C10  C9   -175.47  30.0  1
 82T  Var_19   C14  C13  C12  C11    71.91  30.0  3
 82T  Var_20   O20  C18  C17  C16   -81.87  30.0  3
 82T  Var_21   O19  C18  C17  C16    96.81  30.0  3
 82T  Var_22   O28  P25  O24  C23   174.67  30.0  3
 82T  Var_23   O26  P25  O24  C23    48.53  30.0  3
 82T  Var_24   O27  P25  O24  C23   -78.22  30.0  3
 82T  Var_25   O24  P25  O28  C29   178.00  30.0  3
 82T  Var_26   O26  P25  O28  C29   -56.85  30.0  3
 82T  Var_27   O27  P25  O28  C29    70.71  30.0  3
 82T  Var_28   P25  O28  C29  C30  -164.78  30.0  1
 82T  Var_29   O28  C29  C30  N31   -61.02  30.0  3
 82T  Var_30   H33  C12  C11  C10   -52.66  30.0  2
 82T  Var_31   H34  C12  C11  C10    62.17  30.0  2
 82T  Var_32   H27  C8   C9   C10    60.18  30.0  1
 82T  Var_33   H28  C8   C9   C10   -55.47  30.0  1
 82T  Var_34   H31  C11  C12  C13   -53.81  30.0  3
 82T  Var_35   H32  C11  C12  C13    62.09  30.0  3
 82T  Var_36   H5   C15  C14  C13    81.89  30.0  2
 82T  Var_37   H6   C15  C14  C13   -34.26  30.0  2
 82T  Var_38   H7   C17  C16  C15   -66.68  30.0  3
 82T  Var_39   H8   C17  C16  C15    50.26  30.0  3
 82T  Var_40   H3   C13  C14  C15   -47.88  30.0  2
 82T  Var_41   H4   C13  C14  C15  -163.24  30.0  2
 82T  Var_42   H5   C15  C16  C17    63.17  30.0  2
 82T  Var_43   H6   C15  C16  C17   178.03  30.0  2
 82T  Var_44   H17  C3   C2   C1    -56.97  30.0  1
 82T  Var_45   H18  C3   C2   C1     58.52  30.0  1
 82T  Var_46   H19  C4   C3   C2    -58.67  30.0  3
 82T  Var_47   H20  C4   C3   C2     56.93  30.0  3
 82T  Var_48   H12  C1   C2   C3   -179.77  30.0  3
 82T  Var_49   H13  C1   C2   C3    -59.52  30.0  3
 82T  Var_50   H14  C1   C2   C3     60.10  30.0  3
 82T  Var_51   H21  C5   C4   C3    -58.10  30.0  1
 82T  Var_52   H22  C5   C4   C3     56.99  30.0  1
 82T  Var_53   H15  C2   C3   C4     58.80  30.0  3
 82T  Var_54   H16  C2   C3   C4    -56.84  30.0  3
 82T  Var_55   H23  C6   C5   C4   -177.61  30.0  3
 82T  Var_56   H24  C6   C5   C4    -63.30  30.0  3
 82T  Var_57   H17  C3   C4   C5     57.08  30.0  1
 82T  Var_58   H18  C3   C4   C5    -58.47  30.0  1
 82T  Var_59   H25  C7   C6   C5     23.05  30.0  3
 82T  Var_60   H26  C7   C6   C5    138.22  30.0  3
 82T  Var_61   H19  C4   C5   C6     57.42  30.0  3
 82T  Var_62   H20  C4   C5   C6    -58.75  30.0  3
 82T  Var_63   H27  C8   C7   C6    -61.32  30.0  1
 82T  Var_64   H28  C8   C7   C6     54.51  30.0  1
 82T  Var_65   H21  C5   C6   C7    -62.14  30.0  2
 82T  Var_66   H22  C5   C6   C7   -177.16  30.0  2
 82T  Var_67   H29  C9   C8   C7     59.24  30.0  3
 82T  Var_68   H30  C9   C8   C7    -56.12  30.0  3
 82T  Var_69   H23  C6   C7   C8    138.86  30.0  1
 82T  Var_70   H24  C6   C7   C8     23.43  30.0  1
 82T  Var_71   H1   C10  C9   C8     58.52  30.0  2
 82T  Var_72   H2   C10  C9   C8    -57.19  30.0  2
 82T  Var_73   H31  C11  C10  C9     61.56  30.0  1
 82T  Var_74   H32  C11  C10  C9    -53.63  30.0  1
 82T  Var_75   H25  C7   C8   C9     54.00  30.0  3
 82T  Var_76   H26  C7   C8   C9    -60.13  30.0  3
 82T  Var_77   H3   C13  C12  C11  -165.83  30.0  3
 82T  Var_78   H4   C13  C12  C11   -50.47  30.0  3
 82T  Var_79   H29  C9   C10  C11   -56.80  30.0  3
 82T  Var_80   H30  C9   C10  C11    58.68  30.0  3
 82T  Var_81   H1   C10  C11  C12   -53.45  30.0  3
 82T  Var_82   H2   C10  C11  C12    62.25  30.0  3
 82T  Var_83   H35  C14  C13  C12  -162.78  30.0  3
 82T  Var_84   H36  C14  C13  C12   -47.68  30.0  3
 82T  Var_85   H33  C12  C13  C14   -51.10  30.0  2
 82T  Var_86   H34  C12  C13  C14  -166.57  30.0  2
 82T  Var_87   H37  C16  C15  C14    62.73  30.0  3
 82T  Var_88   H38  C16  C15  C14   177.99  30.0  3
 82T  Var_89   H35  C14  C15  C16    83.09  30.0  3
 82T  Var_90   H36  C14  C15  C16   -32.04  30.0  3
 82T  Var_91   H37  C16  C17  C18    53.91  30.0  1
 82T  Var_92   H38  C16  C17  C18   -62.24  30.0  1
 82T  Var_93   H9   C21  O20  C18   -11.63  30.0  1
 82T  Var_94   H10  C21  O20  C18  -129.42  30.0  1
 82T  Var_95   H45  N31  C30  C29   172.52  30.0  3
 82T  Var_96   H46  N31  C30  C29   -71.59  30.0  3
 82T  Var_97   H41  C29  C30  N31    59.20  30.0  3
 82T  Var_98   H42  C29  C30  N31   177.95  30.0  3
 82T  Var_99   H7   C17  C18  O19   -22.47  30.0  2
 82T  Var_100  H8   C17  C18  O19  -138.58  30.0  2
 82T  Var_101  H7   C17  C18  O20   158.85  30.0  2
 82T  Var_102  H8   C17  C18  O20    42.74  30.0  2
 82T  Var_103  H43  C30  C29  O28   173.58  30.0  1
 82T  Var_104  H44  C30  C29  O28    59.30  30.0  1
 82T  Var_105  H39  C23  O24  P25  -106.93  30.0  3
 82T  Var_106  H40  C23  O24  P25    11.73  30.0  3
 82T  Var_107  H41  C29  O28  P25    74.19  30.0  3
 82T  Var_108  H42  C29  O28  P25   -44.73  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
 82T  chir_02  P25  O28  O26  O27  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
 82T  plan-1  C17  0.020
 82T  plan-1  C18  0.020
 82T  plan-1  O19  0.020
 82T  plan-1  O20  0.020

