# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 17:37:54 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: (11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)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
 XKP  XKP  "(11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate"  ligand  78  33  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XKP
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
 XKP  C11  C  C      0   0.616  121.3223  156.0802  109.0086
 XKP  C14  C  CH2    0  -0.432  123.6524  153.2172  110.2395
 XKP  C15  C  CH2    0  -0.433  122.7246  152.3453  111.0809
 XKP  C20  C  CH2    0  -0.421  120.0681  156.1099  114.3383
 XKP  C21  C  CH3    0  -0.670  121.3050  155.6326  113.5862
 XKP  C5   C  C      0   0.539  116.3295  157.7787  108.8203
 XKP  N    N  NH2    0  -0.797  122.0926  161.4787  102.8800
 XKP  C3   C  CH2    0  -0.457  117.3647  156.3599  110.7100
 XKP  C4   C  CH2    0  -0.617  116.2084  156.5731  109.7238
 XKP  C2   C  CH2    0  -0.429  117.6996  157.5763  111.5660
 XKP  C1   C  CH2    0  -0.433  118.9457  157.3755  112.4234
 XKP  C    C  CH2    0  -0.423  118.8309  156.2594  113.4561
 XKP  C6   C  CH2    0  -0.228  118.1399  156.7441  107.5596
 XKP  C7   C  CH1    0  -0.031  119.5056  157.2570  108.0123
 XKP  C19  C  CH2    0  -0.413  124.9027  149.3362  112.3130
 XKP  C17  C  CH2    0  -0.424  126.2472  149.1629  113.0146
 XKP  C9   C  CH2    0  -0.154  119.8772  160.7635  103.6337
 XKP  C8   C  CH2    0  -0.177  120.1086  158.2905  107.0767
 XKP  C16  C  CH2    0  -0.413  123.2129  150.9116  111.2656
 XKP  C10  C  CH2    0  -0.313  120.8581  161.9080  103.5180
 XKP  C12  C  CH2    0  -0.586  121.9237  154.7075  109.1261
 XKP  O    O  O      0  -0.429  115.6640  158.7713  108.9682
 XKP  C13  C  CH2    0  -0.436  123.1407  154.6417  110.0368
 XKP  C22  C  CH3    0  -0.664  126.2936  149.7454  114.4217
 XKP  O2   O  O2     0  -0.611  120.4563  157.7123  105.8392
 XKP  O6   O  O2     0  -0.474  120.3326  156.0950  108.1138
 XKP  O7   O  O      0  -0.443  121.6531  157.0460  109.6485
 XKP  P    P  P      0   1.350  119.8093  158.2548  104.4325
 XKP  H1   H  HCH2   0   0.230  124.6324  153.2727  110.7193
 XKP  H2   H  HCH2   0   0.210  123.8186  152.7423  109.2659
 XKP  H3   H  HCH2   0   0.221  121.7304  152.3145  110.6261
 XKP  H4   H  HCH2   0   0.212  122.5915  152.8122  112.0636
 XKP  H5   H  HCH2   0   0.209  120.2815  157.0643  114.8299
 XKP  H6   H  HCH2   0   0.219  119.8461  155.4003  115.1396
 XKP  H7   H  HCH3   0   0.226  122.1449  155.4792  114.2650
 XKP  H8   H  HCH3   0   0.217  121.1137  154.6834  113.0806
 XKP  H9   H  HCH3   0   0.219  121.6287  156.3461  112.8273
 XKP  H10  H  HNH2   0   0.346  122.7214  162.2672  102.8017
 XKP  H11  H  HNH2   0   0.338  122.5620  160.8125  103.4801
 XKP  H13  H  HCH2   0   0.257  117.0693  155.5254  111.3485
 XKP  H14  H  HCH2   0   0.232  118.2640  156.0193  110.1922
 XKP  H15  H  HCH2   0   0.277  115.2887  156.7185  110.2905
 XKP  H16  H  HCH2   0   0.283  116.0678  155.6670  109.1285
 XKP  H17  H  HCH2   0   0.227  117.8670  158.4484  110.9260
 XKP  H18  H  HCH2   0   0.222  116.8423  157.8255  112.1997
 XKP  H19  H  HCH2   0   0.219  119.7950  157.1899  111.7589
 XKP  H20  H  HCH2   0   0.218  119.1699  158.3128  112.9427
 XKP  H21  H  HCH2   0   0.215  117.9593  156.4534  114.0901
 XKP  H22  H  HCH2   0   0.213  118.6379  155.3021  112.9614
 XKP  H23  H  HCH2   0   0.274  118.1312  156.5386  106.4901
 XKP  H24  H  HCH2   0   0.262  117.8868  155.8189  108.0767
 XKP  H25  H  HCH1   0   0.261  119.4023  157.7246  108.9973
 XKP  H26  H  HCH2   0   0.205  124.1191  148.8525  112.9070
 XKP  H27  H  HCH2   0   0.213  124.9309  148.8002  111.3586
 XKP  H28  H  HCH2   0   0.210  125.3297  151.2793  111.5118
 XKP  H29  H  HCH2   0   0.210  124.4080  151.3250  112.9981
 XKP  H30  H  HCH2   0   0.218  126.4839  148.0966  113.0637
 XKP  H31  H  HCH2   0   0.208  127.0338  149.6176  112.4040
 XKP  H32  H  HCH2   0   0.207  118.9222  161.1368  104.0178
 XKP  H33  H  HCH2   0   0.198  119.6925  160.3510  102.6346
 XKP  H34  H  HCH2   0   0.240  121.0070  158.7124  107.5336
 XKP  H35  H  HCH2   0   0.228  119.3894  159.1097  106.9812
 XKP  H36  H  HCH2   0   0.215  122.4351  150.3401  111.7822
 XKP  H37  H  HCH2   0   0.206  123.3319  150.4387  110.2844
 XKP  H38  H  HCH2   0   0.197  121.0001  162.3571  104.5117
 XKP  H39  H  HCH2   0   0.221  120.3918  162.6764  102.8964
 XKP  H40  H  HCH2   0   0.277  121.1276  154.0461  109.4823
 XKP  H41  H  HCH2   0   0.273  122.1735  154.3443  108.1247
 XKP  H42  H  HCH2   0   0.234  123.9390  155.2549  109.6123
 XKP  H43  H  HCH2   0   0.233  122.9038  155.0781  111.0105
 XKP  H44  H  HCH3   0   0.225  127.2500  149.5359  114.9023
 XKP  H45  H  HCH3   0   0.219  126.1617  150.8280  114.4222
 XKP  H46  H  HCH3   0   0.213  125.5087  149.3179  115.0491
 XKP  C18  C  CH2    0  -0.422  124.5140  150.7866  112.0506
 XKP  O1   O  O2     0  -0.437  117.1779  157.7662  107.7860
 XKP  O3   O  OP    -1  -0.794  118.3142  158.3208  104.5204
 XKP  O4   O  O      0  -0.773  120.4893  157.4871  103.3457
 XKP  O5   O  O2     0  -0.627  120.4175  159.7833  104.5050

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
 XKP  N    C10  single  1.454  0.020  1.454
 XKP  C10  C9   single  1.512  0.020  1.512
 XKP  C9   O5   single  1.418  0.020  1.418
 XKP  O4   P    deloc   1.494  0.020  1.494
 XKP  O5   P    single  1.647  0.020  1.647
 XKP  P    O3   deloc   1.499  0.020  1.499
 XKP  P    O2   single  1.641  0.020  1.641
 XKP  O2   C8   single  1.409  0.020  1.409
 XKP  C8   C7   single  1.519  0.020  1.519
 XKP  C6   C7   single  1.527  0.020  1.527
 XKP  C6   O1   single  1.422  0.020  1.422
 XKP  C7   O6   single  1.430  0.020  1.430
 XKP  O6   C11  single  1.334  0.020  1.334
 XKP  O1   C5   single  1.338  0.020  1.338
 XKP  C11  C12  single  1.503  0.020  1.503
 XKP  C11  O7   double  1.205  0.020  1.205
 XKP  C5   O    double  1.204  0.020  1.204
 XKP  C5   C4   single  1.511  0.020  1.511
 XKP  C12  C13  single  1.521  0.020  1.521
 XKP  C4   C3   single  1.535  0.020  1.535
 XKP  C16  C15  single  1.526  0.020  1.526
 XKP  C16  C18  single  1.525  0.020  1.525
 XKP  C15  C14  single  1.526  0.020  1.526
 XKP  C14  C13  single  1.527  0.020  1.527
 XKP  C3   C2   single  1.525  0.020  1.525
 XKP  C19  C18  single  1.524  0.020  1.524
 XKP  C19  C17  single  1.526  0.020  1.526
 XKP  C2   C1   single  1.526  0.020  1.526
 XKP  C17  C22  single  1.524  0.020  1.524
 XKP  C1   C    single  1.525  0.020  1.525
 XKP  C    C20  single  1.527  0.020  1.527
 XKP  C21  C20  single  1.524  0.020  1.524
 XKP  C14  H1   single  0.970  0.020  1.090
 XKP  C14  H2   single  0.970  0.020  1.090
 XKP  C15  H3   single  0.970  0.020  1.090
 XKP  C15  H4   single  0.970  0.020  1.090
 XKP  C20  H5   single  0.970  0.020  1.090
 XKP  C20  H6   single  0.970  0.020  1.090
 XKP  C21  H7   single  0.970  0.020  1.090
 XKP  C21  H8   single  0.970  0.020  1.090
 XKP  C21  H9   single  0.970  0.020  1.090
 XKP  N    H10  single  0.890  0.020  1.040
 XKP  N    H11  single  0.890  0.020  1.040
 XKP  C3   H13  single  0.970  0.020  1.090
 XKP  C3   H14  single  0.970  0.020  1.090
 XKP  C4   H15  single  0.970  0.020  1.090
 XKP  C4   H16  single  0.970  0.020  1.090
 XKP  C2   H17  single  0.970  0.020  1.090
 XKP  C2   H18  single  0.970  0.020  1.090
 XKP  C1   H19  single  0.970  0.020  1.090
 XKP  C1   H20  single  0.970  0.020  1.090
 XKP  C    H21  single  0.970  0.020  1.090
 XKP  C    H22  single  0.970  0.020  1.090
 XKP  C6   H23  single  0.970  0.020  1.090
 XKP  C6   H24  single  0.970  0.020  1.090
 XKP  C7   H25  single  0.970  0.020  1.090
 XKP  C19  H26  single  0.970  0.020  1.090
 XKP  C19  H27  single  0.970  0.020  1.090
 XKP  C18  H28  single  0.970  0.020  1.090
 XKP  C18  H29  single  0.970  0.020  1.090
 XKP  C17  H30  single  0.970  0.020  1.090
 XKP  C17  H31  single  0.970  0.020  1.090
 XKP  C9   H32  single  0.970  0.020  1.090
 XKP  C9   H33  single  0.970  0.020  1.090
 XKP  C8   H34  single  0.970  0.020  1.090
 XKP  C8   H35  single  0.970  0.020  1.090
 XKP  C16  H36  single  0.970  0.020  1.090
 XKP  C16  H37  single  0.970  0.020  1.090
 XKP  C10  H38  single  0.970  0.020  1.090
 XKP  C10  H39  single  0.970  0.020  1.090
 XKP  C12  H40  single  0.970  0.020  1.090
 XKP  C12  H41  single  0.970  0.020  1.090
 XKP  C13  H42  single  0.970  0.020  1.090
 XKP  C13  H43  single  0.970  0.020  1.090
 XKP  C22  H44  single  0.970  0.020  1.090
 XKP  C22  H45  single  0.970  0.020  1.090
 XKP  C22  H46  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
 XKP  O7   C11  O6   123.43  3.000
 XKP  O7   C11  C12  125.50  3.000
 XKP  O6   C11  C12  111.05  3.000
 XKP  H2   C14  H1   106.03  3.000
 XKP  H2   C14  C13  109.70  3.000
 XKP  H1   C14  C13  108.15  3.000
 XKP  H2   C14  C15  109.54  3.000
 XKP  H1   C14  C15  109.40  3.000
 XKP  C13  C14  C15  113.73  3.000
 XKP  H4   C15  H3   105.93  3.000
 XKP  H4   C15  C16  109.30  3.000
 XKP  H3   C15  C16  108.35  3.000
 XKP  H4   C15  C14  108.96  3.000
 XKP  H3   C15  C14  109.84  3.000
 XKP  C16  C15  C14  114.14  3.000
 XKP  H6   C20  H5   106.04  3.000
 XKP  H6   C20  C    108.82  3.000
 XKP  H5   C20  C    109.39  3.000
 XKP  H6   C20  C21  108.86  3.000
 XKP  H5   C20  C21  109.66  3.000
 XKP  C    C20  C21  113.77  3.000
 XKP  H9   C21  H8   107.36  3.000
 XKP  H9   C21  H7   107.24  3.000
 XKP  H8   C21  H7   107.50  3.000
 XKP  H9   C21  C20  112.29  3.000
 XKP  H8   C21  C20  111.00  3.000
 XKP  H7   C21  C20  111.21  3.000
 XKP  O    C5   O1   116.95  3.000
 XKP  O    C5   C4   122.67  3.000
 XKP  O1   C5   C4   120.37  3.000
 XKP  H11  N    H10  105.70  3.000
 XKP  H11  N    C10  109.14  3.000
 XKP  H10  N    C10  109.36  3.000
 XKP  H14  C3   H13  105.17  3.000
 XKP  H14  C3   C2   109.52  3.000
 XKP  H13  C3   C2   109.94  3.000
 XKP  H14  C3   C4   111.05  3.000
 XKP  H13  C3   C4   106.15  3.000
 XKP  C2   C3   C4   114.55  3.000
 XKP  H16  C4   H15  106.57  3.000
 XKP  H16  C4   C3   109.37  3.000
 XKP  H15  C4   C3   108.67  3.000
 XKP  H16  C4   C5   110.24  3.000
 XKP  H15  C4   C5   105.78  3.000
 XKP  C3   C4   C5   115.76  3.000
 XKP  H18  C2   H17  106.07  3.000
 XKP  H18  C2   C1   110.13  3.000
 XKP  H17  C2   C1   107.97  3.000
 XKP  H18  C2   C3   109.55  3.000
 XKP  H17  C2   C3   109.94  3.000
 XKP  C1   C2   C3   112.94  3.000
 XKP  H20  C1   H19  105.92  3.000
 XKP  H20  C1   C    108.71  3.000
 XKP  H19  C1   C    110.22  3.000
 XKP  H20  C1   C2   108.73  3.000
 XKP  H19  C1   C2   108.36  3.000
 XKP  C    C1   C2   114.55  3.000
 XKP  H22  C    H21  106.03  3.000
 XKP  H22  C    C1   110.32  3.000
 XKP  H21  C    C1   108.80  3.000
 XKP  H22  C    C20  108.56  3.000
 XKP  H21  C    C20  109.13  3.000
 XKP  C1   C    C20  113.70  3.000
 XKP  H24  C6   H23  107.69  3.000
 XKP  H24  C6   O1   112.18  3.000
 XKP  H23  C6   O1   106.66  3.000
 XKP  H24  C6   C7   110.62  3.000
 XKP  H23  C6   C7   111.20  3.000
 XKP  O1   C6   C7   108.44  3.000
 XKP  H25  C7   O6   109.74  3.000
 XKP  H25  C7   C8   107.51  3.000
 XKP  O6   C7   C8   111.53  3.000
 XKP  H25  C7   C6   109.01  3.000
 XKP  O6   C7   C6   105.38  3.000
 XKP  C8   C7   C6   113.63  3.000
 XKP  H27  C19  H26  105.95  3.000
 XKP  H27  C19  C17  108.81  3.000
 XKP  H26  C19  C17  109.31  3.000
 XKP  H27  C19  C18  108.80  3.000
 XKP  H26  C19  C18  109.33  3.000
 XKP  C17  C19  C18  114.31  3.000
 XKP  H31  C17  H30  105.94  3.000
 XKP  H31  C17  C22  109.54  3.000
 XKP  H30  C17  C22  108.95  3.000
 XKP  H31  C17  C19  109.23  3.000
 XKP  H30  C17  C19  108.78  3.000
 XKP  C22  C17  C19  114.07  3.000
 XKP  H33  C9   H32  107.52  3.000
 XKP  H33  C9   O5   111.34  3.000
 XKP  H32  C9   O5   110.64  3.000
 XKP  H33  C9   C10  108.92  3.000
 XKP  H32  C9   C10  109.55  3.000
 XKP  O5   C9   C10  108.84  3.000
 XKP  H35  C8   H34  106.72  3.000
 XKP  H35  C8   O2   113.12  3.000
 XKP  H34  C8   O2   108.83  3.000
 XKP  H35  C8   C7   107.59  3.000
 XKP  H34  C8   C7   109.36  3.000
 XKP  O2   C8   C7   111.08  3.000
 XKP  H37  C16  H36  105.93  3.000
 XKP  H37  C16  C18  109.45  3.000
 XKP  H36  C16  C18  108.70  3.000
 XKP  H37  C16  C15  109.38  3.000
 XKP  H36  C16  C15  108.68  3.000
 XKP  C18  C16  C15  114.36  3.000
 XKP  H39  C10  H38  106.38  3.000
 XKP  H39  C10  C9   107.40  3.000
 XKP  H38  C10  C9   108.89  3.000
 XKP  H39  C10  N    108.68  3.000
 XKP  H38  C10  N    114.04  3.000
 XKP  C9   C10  N    111.15  3.000
 XKP  H41  C12  H40  105.26  3.000
 XKP  H41  C12  C13  110.54  3.000
 XKP  H40  C12  C13  111.15  3.000
 XKP  H41  C12  C11  108.84  3.000
 XKP  H40  C12  C11  106.64  3.000
 XKP  C13  C12  C11  113.97  3.000
 XKP  H43  C13  H42  106.29  3.000
 XKP  H43  C13  C12  110.03  3.000
 XKP  H42  C13  C12  109.13  3.000
 XKP  H43  C13  C14  109.08  3.000
 XKP  H42  C13  C14  109.28  3.000
 XKP  C12  C13  C14  112.82  3.000
 XKP  H46  C22  H45  107.54  3.000
 XKP  H46  C22  H44  107.57  3.000
 XKP  H45  C22  H44  107.25  3.000
 XKP  H46  C22  C17  111.04  3.000
 XKP  H45  C22  C17  112.10  3.000
 XKP  H44  C22  C17  111.11  3.000
 XKP  P    O2   C8   121.32  3.000
 XKP  C7   O6   C11  119.05  3.000
 XKP  O5   P    O4   109.93  3.000
 XKP  O5   P    O3   108.96  3.000
 XKP  O4   P    O3   121.27  3.000
 XKP  O3   P    O2   110.95  3.000
 XKP  O5   P    O2    97.10  3.000
 XKP  O4   P    O2   105.92  3.000
 XKP  H29  C18  H28  106.07  3.000
 XKP  H29  C18  C16  108.82  3.000
 XKP  H28  C18  C16  110.22  3.000
 XKP  H29  C18  C19  110.09  3.000
 XKP  H28  C18  C19  108.84  3.000
 XKP  C16  C18  C19  112.60  3.000
 XKP  C6   O1   C5   123.98  3.000
 XKP  P    O5   C9   118.27  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
 XKP  Var_01   C14  C13  C12  C11   174.71  30.0  3
 XKP  Var_02   C18  C16  C15  C14    64.58  30.0  2
 XKP  Var_03   C19  C18  C16  C15   175.15  30.0  3
 XKP  Var_04   C12  C13  C14  C15   -70.07  30.0  3
 XKP  Var_05   C2   C1   C    C20  -177.82  30.0  1
 XKP  Var_06   C1   C    C20  C21   -66.95  30.0  2
 XKP  Var_07   C7   C6   O1   C5   -101.58  30.0  1
 XKP  Var_08   C2   C3   C4   C5     52.48  30.0  3
 XKP  Var_09   O5   C9   C10  N      64.90  30.0  3
 XKP  Var_10   O1   C5   C4   C3     74.93  30.0  1
 XKP  Var_11   O    C5   C4   C3   -106.66  30.0  1
 XKP  Var_12   C    C1   C2   C3    -62.85  30.0  3
 XKP  Var_13   C6   O1   C5   C4     -9.04  30.0  2
 XKP  Var_14   C1   C2   C3   C4   -173.81  30.0  3
 XKP  Var_15   O    C5   O1   C6    172.47  30.0  3
 XKP  Var_16   P    O2   C8   C7    120.92  30.0  1
 XKP  Var_17   C12  C11  O6   C7    170.47  30.0  3
 XKP  Var_18   O7   C11  O6   C7     -7.99  30.0  3
 XKP  Var_19   C22  C17  C19  C18    63.98  30.0  3
 XKP  Var_20   C16  C18  C19  C17   176.10  30.0  3
 XKP  Var_21   O4   P    O5   C9     84.47  30.0  3
 XKP  Var_22   O3   P    O5   C9    -50.63  30.0  3
 XKP  Var_23   O2   P    O5   C9   -165.71  30.0  3
 XKP  Var_24   O4   P    O2   C8    175.53  30.0  2
 XKP  Var_25   O5   P    O2   C8     62.41  30.0  2
 XKP  Var_26   O3   P    O2   C8    -51.05  30.0  2
 XKP  Var_27   C13  C14  C15  C16   178.82  30.0  3
 XKP  Var_28   P    O5   C9   C10  -160.57  30.0  3
 XKP  Var_29   O6   C11  C12  C13   174.80  30.0  2
 XKP  Var_30   O7   C11  C12  C13    -6.78  30.0  2
 XKP  Var_31   H42  C13  C12  C11   -63.61  30.0  3
 XKP  Var_32   H43  C13  C12  C11    52.65  30.0  3
 XKP  Var_33   H36  C16  C15  C14  -173.78  30.0  2
 XKP  Var_34   H37  C16  C15  C14   -58.56  30.0  2
 XKP  Var_35   H40  C12  C13  C14    54.18  30.0  2
 XKP  Var_36   H41  C12  C13  C14   -62.34  30.0  2
 XKP  Var_37   H28  C18  C16  C15   -63.12  30.0  3
 XKP  Var_38   H29  C18  C16  C15    52.80  30.0  3
 XKP  Var_39   H42  C13  C14  C15   168.34  30.0  3
 XKP  Var_40   H43  C13  C14  C15    52.53  30.0  3
 XKP  Var_41   H19  C1   C    C20    59.69  30.0  1
 XKP  Var_42   H20  C1   C    C20   -55.99  30.0  1
 XKP  Var_43   H21  C    C20  C21   171.39  30.0  2
 XKP  Var_44   H22  C    C20  C21    56.24  30.0  2
 XKP  Var_45   H23  C6   O1   C5    138.57  30.0  1
 XKP  Var_46   H24  C6   O1   C5     20.89  30.0  1
 XKP  Var_47   H13  C3   C4   C5    173.99  30.0  3
 XKP  Var_48   H14  C3   C4   C5    -72.22  30.0  3
 XKP  Var_49   H32  C9   C10  N    -174.02  30.0  3
 XKP  Var_50   H33  C9   C10  N     -56.67  30.0  3
 XKP  Var_51   H19  C1   C2   C3     60.64  30.0  3
 XKP  Var_52   H20  C1   C2   C3    175.33  30.0  3
 XKP  Var_53   H17  C2   C3   C4    -53.15  30.0  3
 XKP  Var_54   H18  C2   C3   C4     63.03  30.0  3
 XKP  Var_55   H15  C4   C3   C2    -66.33  30.0  2
 XKP  Var_56   H16  C4   C3   C2    177.70  30.0  2
 XKP  Var_57   H21  C    C1   C2    -55.97  30.0  3
 XKP  Var_58   H22  C    C1   C2     59.96  30.0  3
 XKP  Var_59   H13  C3   C2   C1     66.78  30.0  1
 XKP  Var_60   H14  C3   C2   C1    -48.30  30.0  1
 XKP  Var_61   H5   C20  C    C1     56.07  30.0  3
 XKP  Var_62   H6   C20  C    C1    171.50  30.0  3
 XKP  Var_63   H17  C2   C1   C     175.37  30.0  2
 XKP  Var_64   H18  C2   C1   C      59.98  30.0  2
 XKP  Var_65   H7   C21  C20  C    -176.37  30.0  3
 XKP  Var_66   H8   C21  C20  C     -56.73  30.0  3
 XKP  Var_67   H9   C21  C20  C      63.45  30.0  3
 XKP  Var_68   H36  C16  C18  C19    53.52  30.0  2
 XKP  Var_69   H37  C16  C18  C19   -61.74  30.0  2
 XKP  Var_70   H44  C22  C17  C19   176.13  30.0  3
 XKP  Var_71   H45  C22  C17  C19   -63.87  30.0  3
 XKP  Var_72   H46  C22  C17  C19    56.44  30.0  3
 XKP  Var_73   H3   C15  C16  C18  -172.70  30.0  3
 XKP  Var_74   H4   C15  C16  C18   -57.70  30.0  3
 XKP  Var_75   H30  C17  C19  C18  -174.17  30.0  3
 XKP  Var_76   H31  C17  C19  C18   -58.96  30.0  3
 XKP  Var_77   H28  C18  C19  C17    53.58  30.0  3
 XKP  Var_78   H29  C18  C19  C17   -62.28  30.0  3
 XKP  Var_79   H10  N    C10  C9    179.00  30.0  3
 XKP  Var_80   H11  N    C10  C9    -65.81  30.0  3
 XKP  Var_81   H1   C14  C15  C16   -60.15  30.0  3
 XKP  Var_82   H2   C14  C15  C16    55.67  30.0  3
 XKP  Var_83   H26  C19  C18  C16   -61.02  30.0  2
 XKP  Var_84   H27  C19  C18  C16    54.26  30.0  2
 XKP  Var_85   H15  C4   C5   O1   -164.68  30.0  3
 XKP  Var_86   H16  C4   C5   O1    -49.84  30.0  3
 XKP  Var_87   H1   C14  C13  C12   168.20  30.0  2
 XKP  Var_88   H2   C14  C13  C12    52.98  30.0  2
 XKP  Var_89   H15  C4   C5   O      13.72  30.0  3
 XKP  Var_90   H16  C4   C5   O     128.56  30.0  3
 XKP  Var_91   H3   C15  C14  C13    56.92  30.0  1
 XKP  Var_92   H4   C15  C14  C13   -58.71  30.0  1
 XKP  Var_93   H26  C19  C17  C22   -58.91  30.0  2
 XKP  Var_94   H27  C19  C17  C22  -174.18  30.0  2
 XKP  Var_95   H38  C10  C9   O5    -61.55  30.0  2
 XKP  Var_96   H39  C10  C9   O5   -176.35  30.0  2
 XKP  Var_97   H40  C12  C11  O6    -62.17  30.0  3
 XKP  Var_98   H41  C12  C11  O6     50.92  30.0  3
 XKP  Var_99   H40  C12  C11  O7    116.25  30.0  3
 XKP  Var_100  H41  C12  C11  O7   -130.66  30.0  3
 XKP  Var_101  H32  C9   O5   P      79.01  30.0  1
 XKP  Var_102  H33  C9   O5   P     -40.49  30.0  1
 XKP  Var_103  H34  C8   O2   P    -118.62  30.0  3
 XKP  Var_104  H35  C8   O2   P      -0.19  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
 XKP  chir_01  C7  C8  C6  O6  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
 XKP  plan-1  C11  0.020
 XKP  plan-1  C12  0.020
 XKP  plan-1  O6   0.020
 XKP  plan-1  O7   0.020
 XKP  plan-2  C5   0.020
 XKP  plan-2  C4   0.020
 XKP  plan-2  O    0.020
 XKP  plan-2  O1   0.020

