# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 09:46:32 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: (2R)-2-(tetradecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)CO[P](O)([O-])=O
#
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
 X41  X41  '(2R)-2-(tetradecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl hydrogen phosphate'  ligand  98  40  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X41
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
 X41  O1   O  OP    -1  -0.809    0.2242  -5.1980   3.0064
 X41  O2   O  O      0  -0.809   -2.0158  -6.1063   2.0841
 X41  P1   P  P      0   1.317   -1.0252  -4.9864   2.2043
 X41  O3   O  OH1    0  -0.785   -1.7732  -3.5961   2.6425
 X41  O4   O  O2     0  -0.601   -0.6361  -4.4126   0.7159
 X41  C1   C  CH2    0  -0.166    0.1033  -5.2503  -0.1337
 X41  C2   C  CH1    0  -0.060    0.3863  -4.5578  -1.4534
 X41  C3   C  CH2    0  -0.190   -0.8369  -4.1772  -2.2590
 X41  O5   O  O2     0  -0.443   -1.5268  -3.1175  -1.6065
 X41  C4   C  C      0   0.609   -2.7183  -2.7666  -2.0701
 X41  O6   O  O      0  -0.458   -3.2407  -3.2921  -3.0226
 X41  C5   C  CH2    0  -0.583   -3.3124  -1.6480  -1.2577
 X41  C6   C  CH2    0  -0.418   -4.6595  -1.1692  -1.7729
 X41  C7   C  CH2    0  -0.416   -5.1959   0.0108  -0.9714
 X41  C8   C  CH2    0  -0.412   -6.5264   0.5228  -1.5078
 X41  C9   C  CH2    0  -0.413   -7.0572   1.7413  -0.7625
 X41  C10  C  CH2    0  -0.413   -8.3653   2.2624  -1.3436
 X41  C11  C  CH2    0  -0.488   -8.8923   3.5087  -0.6293
 X41  C12  C  C1     0  -0.216  -10.1160   4.0557  -1.2957
 X41  C13  C  C1     0  -0.212  -11.3454   4.1590  -0.7925
 X41  C14  C  CH2    0  -0.487  -11.8064   3.7949   0.5841
 X41  C15  C  CH2    0  -0.408  -12.4136   4.9905   1.3191
 X41  C16  C  CH2    0  -0.420  -12.9291   4.6379   2.7089
 X41  C17  C  CH3    0  -0.662  -13.5560   5.8286   3.4213
 X41  O7   O  O2     0  -0.466    1.1498  -3.3648  -1.2491
 X41  C18  C  C      0   0.611    2.4797  -3.4363  -1.2243
 X41  O8   O  O      0  -0.449    3.0980  -4.4545  -1.4065
 X41  C19  C  CH2    0  -0.586    3.0871  -2.0922  -0.9301
 X41  C20  C  CH2    0  -0.418    4.6055  -2.0732  -0.9955
 X41  C21  C  CH2    0  -0.416    5.1699  -0.7112  -0.6095
 X41  C22  C  CH2    0  -0.412    6.6894  -0.6515  -0.6956
 X41  C23  C  CH2    0  -0.412    7.2609   0.6873  -0.2451
 X41  C24  C  CH2    0  -0.412    8.7795   0.7587  -0.3421
 X41  C25  C  CH2    0  -0.411    9.3491   2.0902   0.1319
 X41  C26  C  CH2    0  -0.411   10.8675   2.1664   0.0349
 X41  C27  C  CH2    0  -0.411   11.4346   3.4956   0.5185
 X41  C28  C  CH2    0  -0.411   12.9527   3.5759   0.4205
 X41  C29  C  CH2    0  -0.406   13.5172   4.9043   0.9086
 X41  C30  C  CH2    0  -0.418   15.0347   4.9922   0.8037
 X41  C31  C  CH3    0  -0.662   15.5847   6.3227   1.2986
 X41  H1   H  HOH1   0   0.468   -2.1919  -3.6806   3.5061
 X41  H2   H  HCH2   0   0.219   -0.4359  -6.1780  -0.3635
 X41  H3   H  HCH2   0   0.226    1.0555  -5.5453   0.3224
 X41  H4   H  HCH1   0   0.273    0.9453  -5.2698  -2.0681
 X41  H5   H  HCH2   0   0.255   -0.5351  -3.8615  -3.2612
 X41  H6   H  HCH2   0   0.246   -1.4735  -5.0588  -2.3660
 X41  H7   H  HCH2   0   0.273   -3.3892  -1.9875  -0.2194
 X41  H8   H  HCH2   0   0.271   -2.5933  -0.8229  -1.2407
 X41  H9   H  HCH2   0   0.225   -5.3827  -1.9887  -1.7445
 X41  H10  H  HCH2   0   0.223   -4.5683  -0.8760  -2.8224
 X41  H11  H  HCH2   0   0.213   -5.3083  -0.2767   0.0795
 X41  H12  H  HCH2   0   0.212   -4.4616   0.8236  -0.9874
 X41  H13  H  HCH2   0   0.208   -6.4113   0.7744  -2.5679
 X41  H14  H  HCH2   0   0.210   -7.2691  -0.2814  -1.4677
 X41  H15  H  HCH2   0   0.210   -7.1977   1.4932   0.2951
 X41  H16  H  HCH2   0   0.209   -6.3060   2.5384  -0.7905
 X41  H17  H  HCH2   0   0.212   -8.2204   2.4907  -2.4050
 X41  H18  H  HCH2   0   0.216   -9.1257   1.4762  -1.3035
 X41  H19  H  HCH2   0   0.229   -9.0802   3.2774   0.4217
 X41  H20  H  HCH2   0   0.226   -8.1086   4.2747  -0.6404
 X41  H21  H  H      0   0.226   -9.9670   4.3817  -2.3224
 X41  H22  H  H      0   0.225  -12.1174   4.5720  -1.4380
 X41  H23  H  HCH2   0   0.227  -12.5661   3.0081   0.5101
 X41  H24  H  HCH2   0   0.229  -10.9896   3.3779   1.1775
 X41  H25  H  HCH2   0   0.215  -11.6632   5.7834   1.3995
 X41  H26  H  HCH2   0   0.211  -13.2329   5.4053   0.7217
 X41  H27  H  HCH2   0   0.212  -13.6639   3.8311   2.6278
 X41  H28  H  HCH2   0   0.212  -12.1057   4.2389   3.3095
 X41  H29  H  HCH3   0   0.216  -14.4118   6.2120   2.8627
 X41  H30  H  HCH3   0   0.226  -13.9062   5.5616   4.4190
 X41  H31  H  HCH3   0   0.216  -12.8407   6.6462   3.5296
 X41  H32  H  HCH2   0   0.275    2.7436  -1.7857   0.0640
 X41  H33  H  HCH2   0   0.272    2.6629  -1.3588  -1.6225
 X41  H34  H  HCH2   0   0.224    4.9359  -2.3332  -2.0051
 X41  H35  H  HCH2   0   0.225    5.0179  -2.8349  -0.3289
 X41  H36  H  HCH2   0   0.212    4.8538  -0.4655   0.4104
 X41  H37  H  HCH2   0   0.212    4.7394   0.0625  -1.2546
 X41  H38  H  HCH2   0   0.209    7.0027  -0.8534  -1.7259
 X41  H39  H  HCH2   0   0.208    7.1204  -1.4531  -0.0855
 X41  H40  H  HCH2   0   0.207    6.9543   0.8801   0.7891
 X41  H41  H  HCH2   0   0.207    6.8206   1.4915  -0.8452
 X41  H42  H  HCH2   0   0.206    9.0861   0.5809  -1.3791
 X41  H43  H  HCH2   0   0.206    9.2197  -0.0541   0.2464
 X41  H44  H  HCH2   0   0.206    9.0431   2.2651   1.1696
 X41  H45  H  HCH2   0   0.206    8.9067   2.9037  -0.4540
 X41  H46  H  HCH2   0   0.206   11.1740   1.9975  -1.0036
 X41  H47  H  HCH2   0   0.206   11.3100   1.3500   0.6166
 X41  H48  H  HCH2   0   0.206   11.1290   3.6625   1.5576
 X41  H49  H  HCH2   0   0.206   10.9900   4.3123  -0.0613
 X41  H50  H  HCH2   0   0.205   13.2584   3.4122  -0.6192
 X41  H51  H  HCH2   0   0.206   13.3978   2.7579   0.9980
 X41  H52  H  HCH2   0   0.205   13.2167   5.0657   1.9502
 X41  H53  H  HCH2   0   0.205   13.0671   5.7227   0.3353
 X41  H54  H  HCH2   0   0.209   15.3350   4.8358  -0.2373
 X41  H55  H  HCH2   0   0.210   15.4845   4.1734   1.3740
 X41  H56  H  HCH3   0   0.225   16.6693   6.3739   1.1952
 X41  H57  H  HCH3   0   0.215   15.1595   7.1572   0.7375
 X41  H58  H  HCH3   0   0.216   15.3462   6.4804   2.3521

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
 X41  O1   P1   single  1.500  0.020  1.500
 X41  O2   P1   double  1.500  0.020  1.500
 X41  P1   O3   single  1.638  0.020  1.638
 X41  P1   O4   single  1.642  0.020  1.642
 X41  O3   H1   single  0.850  0.020  0.980
 X41  O4   C1   single  1.404  0.020  1.404
 X41  C1   C2   single  1.517  0.020  1.517
 X41  C1   H2   single  0.970  0.020  1.090
 X41  C1   H3   single  0.970  0.020  1.090
 X41  C2   C3   single  1.513  0.020  1.513
 X41  C2   O7   single  1.431  0.020  1.431
 X41  C2   H4   single  0.970  0.020  1.090
 X41  C3   O5   single  1.423  0.020  1.423
 X41  C3   H5   single  0.970  0.020  1.090
 X41  C3   H6   single  0.970  0.020  1.090
 X41  O5   C4   single  1.326  0.020  1.326
 X41  C4   O6   double  1.207  0.020  1.207
 X41  C4   C5   single  1.505  0.020  1.505
 X41  C5   C6   single  1.520  0.020  1.520
 X41  C5   H7   single  0.970  0.020  1.090
 X41  C5   H8   single  0.970  0.020  1.090
 X41  C6   C7   single  1.524  0.020  1.524
 X41  C6   H9   single  0.970  0.020  1.090
 X41  C6   H10  single  0.970  0.020  1.090
 X41  C7   C8   single  1.523  0.020  1.523
 X41  C7   H11  single  0.970  0.020  1.090
 X41  C7   H12  single  0.970  0.020  1.090
 X41  C8   C9   single  1.524  0.020  1.524
 X41  C8   H13  single  0.970  0.020  1.090
 X41  C8   H14  single  0.970  0.020  1.090
 X41  C9   C10  single  1.523  0.020  1.523
 X41  C9   H15  single  0.970  0.020  1.090
 X41  C9   H16  single  0.970  0.020  1.090
 X41  C10  C11  single  1.530  0.020  1.530
 X41  C10  H17  single  0.970  0.020  1.090
 X41  C10  H18  single  0.970  0.020  1.090
 X41  C11  C12  single  1.497  0.020  1.497
 X41  C11  H19  single  0.970  0.020  1.090
 X41  C11  H20  single  0.970  0.020  1.090
 X41  C12  C13  double  1.332  0.020  1.332
 X41  C12  H21  single  0.930  0.020  1.080
 X41  C13  C14  single  1.497  0.020  1.497
 X41  C13  H22  single  0.930  0.020  1.080
 X41  C14  C15  single  1.529  0.020  1.529
 X41  C14  H23  single  0.970  0.020  1.090
 X41  C14  H24  single  0.970  0.020  1.090
 X41  C15  C16  single  1.524  0.020  1.524
 X41  C15  H25  single  0.970  0.020  1.090
 X41  C15  H26  single  0.970  0.020  1.090
 X41  C16  C17  single  1.523  0.020  1.523
 X41  C16  H27  single  0.970  0.020  1.090
 X41  C16  H28  single  0.970  0.020  1.090
 X41  C17  H29  single  0.970  0.020  1.090
 X41  C17  H30  single  0.970  0.020  1.090
 X41  C17  H31  single  0.970  0.020  1.090
 X41  O7   C18  single  1.332  0.020  1.332
 X41  C18  O8   double  1.205  0.020  1.205
 X41  C18  C19  single  1.504  0.020  1.504
 X41  C19  C20  single  1.520  0.020  1.520
 X41  C19  H32  single  0.970  0.020  1.090
 X41  C19  H33  single  0.970  0.020  1.090
 X41  C20  C21  single  1.524  0.020  1.524
 X41  C20  H34  single  0.970  0.020  1.090
 X41  C20  H35  single  0.970  0.020  1.090
 X41  C21  C22  single  1.523  0.020  1.523
 X41  C21  H36  single  0.970  0.020  1.090
 X41  C21  H37  single  0.970  0.020  1.090
 X41  C22  C23  single  1.524  0.020  1.524
 X41  C22  H38  single  0.970  0.020  1.090
 X41  C22  H39  single  0.970  0.020  1.090
 X41  C23  C24  single  1.523  0.020  1.523
 X41  C23  H40  single  0.970  0.020  1.090
 X41  C23  H41  single  0.970  0.020  1.090
 X41  C24  C25  single  1.524  0.020  1.524
 X41  C24  H42  single  0.970  0.020  1.090
 X41  C24  H43  single  0.970  0.020  1.090
 X41  C25  C26  single  1.523  0.020  1.523
 X41  C25  H44  single  0.970  0.020  1.090
 X41  C25  H45  single  0.970  0.020  1.090
 X41  C26  C27  single  1.524  0.020  1.524
 X41  C26  H46  single  0.970  0.020  1.090
 X41  C26  H47  single  0.970  0.020  1.090
 X41  C27  C28  single  1.523  0.020  1.523
 X41  C27  H48  single  0.970  0.020  1.090
 X41  C27  H49  single  0.970  0.020  1.090
 X41  C28  C29  single  1.524  0.020  1.524
 X41  C28  H50  single  0.970  0.020  1.090
 X41  C28  H51  single  0.970  0.020  1.090
 X41  C29  C30  single  1.524  0.020  1.524
 X41  C29  H52  single  0.970  0.020  1.090
 X41  C29  H53  single  0.970  0.020  1.090
 X41  C30  C31  single  1.522  0.020  1.522
 X41  C30  H54  single  0.970  0.020  1.090
 X41  C30  H55  single  0.970  0.020  1.090
 X41  C31  H56  single  0.970  0.020  1.090
 X41  C31  H57  single  0.970  0.020  1.090
 X41  C31  H58  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
 X41  O4   P1   O3    93.10  3.000
 X41  O4   P1   O2   110.17  3.000
 X41  O3   P1   O2   110.71  3.000
 X41  O4   P1   O1   109.67  3.000
 X41  O3   P1   O1   110.92  3.000
 X41  O2   P1   O1   119.19  3.000
 X41  H1   O3   P1   111.33  3.000
 X41  C1   O4   P1   117.71  3.000
 X41  H3   C1   H2   106.64  3.000
 X41  H3   C1   C2   108.83  3.000
 X41  H2   C1   C2   107.19  3.000
 X41  H3   C1   O4   111.48  3.000
 X41  H2   C1   O4   111.87  3.000
 X41  C2   C1   O4   110.63  3.000
 X41  H4   C2   O7   110.50  3.000
 X41  H4   C2   C3   106.11  3.000
 X41  O7   C2   C3   107.32  3.000
 X41  H4   C2   C1   106.67  3.000
 X41  O7   C2   C1   110.85  3.000
 X41  C3   C2   C1   115.28  3.000
 X41  H6   C3   H5   107.71  3.000
 X41  H6   C3   O5   111.30  3.000
 X41  H5   C3   O5   109.83  3.000
 X41  H6   C3   C2   108.67  3.000
 X41  H5   C3   C2   109.72  3.000
 X41  O5   C3   C2   109.57  3.000
 X41  C4   O5   C3   118.19  3.000
 X41  C5   C4   O6   125.38  3.000
 X41  C5   C4   O5   111.27  3.000
 X41  O6   C4   O5   123.35  3.000
 X41  H8   C5   H7   105.37  3.000
 X41  H8   C5   C6   110.49  3.000
 X41  H7   C5   C6   110.92  3.000
 X41  H8   C5   C4   108.02  3.000
 X41  H7   C5   C4   108.01  3.000
 X41  C6   C5   C4   113.65  3.000
 X41  H10  C6   H9   106.32  3.000
 X41  H10  C6   C7   109.06  3.000
 X41  H9   C6   C7   109.50  3.000
 X41  H10  C6   C5   109.63  3.000
 X41  H9   C6   C5   109.96  3.000
 X41  C7   C6   C5   112.19  3.000
 X41  H12  C7   H11  106.11  3.000
 X41  H12  C7   C8   109.33  3.000
 X41  H11  C7   C8   109.66  3.000
 X41  H12  C7   C6   109.32  3.000
 X41  H11  C7   C6   109.72  3.000
 X41  C8   C7   C6   112.49  3.000
 X41  H14  C8   H13  105.98  3.000
 X41  H14  C8   C9   109.44  3.000
 X41  H13  C8   C9   109.04  3.000
 X41  H14  C8   C7   109.43  3.000
 X41  H13  C8   C7   109.04  3.000
 X41  C9   C8   C7   113.63  3.000
 X41  H16  C9   H15  106.11  3.000
 X41  H16  C9   C10  109.28  3.000
 X41  H15  C9   C10  109.61  3.000
 X41  H16  C9   C8   109.29  3.000
 X41  H15  C9   C8   109.62  3.000
 X41  C10  C9   C8   112.71  3.000
 X41  H18  C10  H17  106.09  3.000
 X41  H18  C10  C11  109.19  3.000
 X41  H17  C10  C11  109.16  3.000
 X41  H18  C10  C9   109.69  3.000
 X41  H17  C10  C9   109.11  3.000
 X41  C11  C10  C9   113.35  3.000
 X41  H20  C11  H19  106.30  3.000
 X41  H20  C11  C12  108.94  3.000
 X41  H19  C11  C12  111.41  3.000
 X41  H20  C11  C10  108.56  3.000
 X41  H19  C11  C10  109.63  3.000
 X41  C12  C11  C10  111.80  3.000
 X41  H21  C12  C13  117.37  3.000
 X41  H21  C12  C11  114.70  3.000
 X41  C13  C12  C11  127.91  3.000
 X41  H22  C13  C14  114.80  3.000
 X41  H22  C13  C12  117.40  3.000
 X41  C14  C13  C12  127.79  3.000
 X41  H24  C14  H23  106.31  3.000
 X41  H24  C14  C15  109.53  3.000
 X41  H23  C14  C15  108.57  3.000
 X41  H24  C14  C13  111.23  3.000
 X41  H23  C14  C13  109.02  3.000
 X41  C15  C14  C13  111.98  3.000
 X41  H26  C15  H25  106.17  3.000
 X41  H26  C15  C16  109.39  3.000
 X41  H25  C15  C16  109.43  3.000
 X41  H26  C15  C14  109.32  3.000
 X41  H25  C15  C14  109.24  3.000
 X41  C16  C15  C14  113.07  3.000
 X41  H28  C16  H27  106.09  3.000
 X41  H28  C16  C17  109.76  3.000
 X41  H27  C16  C17  109.56  3.000
 X41  H28  C16  C15  109.29  3.000
 X41  H27  C16  C15  109.28  3.000
 X41  C17  C16  C15  112.65  3.000
 X41  H31  C17  H30  107.63  3.000
 X41  H31  C17  H29  107.54  3.000
 X41  H30  C17  H29  107.59  3.000
 X41  H31  C17  C16  111.24  3.000
 X41  H30  C17  C16  111.64  3.000
 X41  H29  C17  C16  110.99  3.000
 X41  C18  O7   C2   119.38  3.000
 X41  C19  C18  O8   125.27  3.000
 X41  C19  C18  O7   111.03  3.000
 X41  O8   C18  O7   123.69  3.000
 X41  H33  C19  H32  105.37  3.000
 X41  H33  C19  C20  110.59  3.000
 X41  H32  C19  C20  110.42  3.000
 X41  H33  C19  C18  108.58  3.000
 X41  H32  C19  C18  107.51  3.000
 X41  C20  C19  C18  113.97  3.000
 X41  H35  C20  H34  106.46  3.000
 X41  H35  C20  C21  109.19  3.000
 X41  H34  C20  C21  109.54  3.000
 X41  H35  C20  C19  110.00  3.000
 X41  H34  C20  C19  109.79  3.000
 X41  C21  C20  C19  111.73  3.000
 X41  H37  C21  H36  106.05  3.000
 X41  H37  C21  C22  109.33  3.000
 X41  H36  C21  C22  109.37  3.000
 X41  H37  C21  C20  109.66  3.000
 X41  H36  C21  C20  109.23  3.000
 X41  C22  C21  C20  112.96  3.000
 X41  H39  C22  H38  106.04  3.000
 X41  H39  C22  C23  109.31  3.000
 X41  H38  C22  C23  109.43  3.000
 X41  H39  C22  C21  109.40  3.000
 X41  H38  C22  C21  109.35  3.000
 X41  C23  C22  C21  113.07  3.000
 X41  H41  C23  H40  105.98  3.000
 X41  H41  C23  C24  109.34  3.000
 X41  H40  C23  C24  109.32  3.000
 X41  H41  C23  C22  109.40  3.000
 X41  H40  C23  C22  109.19  3.000
 X41  C24  C23  C22  113.34  3.000
 X41  H43  C24  H42  105.99  3.000
 X41  H43  C24  C25  109.32  3.000
 X41  H42  C24  C25  109.36  3.000
 X41  H43  C24  C23  109.36  3.000
 X41  H42  C24  C23  109.36  3.000
 X41  C25  C24  C23  113.19  3.000
 X41  H45  C25  H44  105.97  3.000
 X41  H45  C25  C26  109.34  3.000
 X41  H44  C25  C26  109.31  3.000
 X41  H45  C25  C24  109.36  3.000
 X41  H44  C25  C24  109.24  3.000
 X41  C26  C25  C24  113.36  3.000
 X41  H47  C26  H46  105.98  3.000
 X41  H47  C26  C27  109.33  3.000
 X41  H46  C26  C27  109.34  3.000
 X41  H47  C26  C25  109.35  3.000
 X41  H46  C26  C25  109.35  3.000
 X41  C27  C26  C25  113.23  3.000
 X41  H49  C27  H48  105.96  3.000
 X41  H49  C27  C28  109.33  3.000
 X41  H48  C27  C28  109.32  3.000
 X41  H49  C27  C26  109.34  3.000
 X41  H48  C27  C26  109.27  3.000
 X41  C28  C27  C26  113.35  3.000
 X41  H51  C28  H50  105.97  3.000
 X41  H51  C28  C29  109.36  3.000
 X41  H50  C28  C29  109.32  3.000
 X41  H51  C28  C27  109.36  3.000
 X41  H50  C28  C27  109.33  3.000
 X41  C29  C28  C27  113.24  3.000
 X41  H53  C29  H52  105.93  3.000
 X41  H53  C29  C30  109.27  3.000
 X41  H52  C29  C30  109.27  3.000
 X41  H53  C29  C28  109.35  3.000
 X41  H52  C29  C28  109.34  3.000
 X41  C30  C29  C28  113.41  3.000
 X41  H55  C30  H54  106.01  3.000
 X41  H55  C30  C31  109.63  3.000
 X41  H54  C30  C31  109.57  3.000
 X41  H55  C30  C29  109.29  3.000
 X41  H54  C30  C29  109.29  3.000
 X41  C31  C30  C29  112.82  3.000
 X41  H58  C31  H57  107.49  3.000
 X41  H58  C31  H56  107.58  3.000
 X41  H57  C31  H56  107.62  3.000
 X41  H58  C31  C30  111.16  3.000
 X41  H57  C31  C30  111.11  3.000
 X41  H56  C31  C30  111.68  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
 X41  Var_01  C14  C13  C12  C11     2.18   0.0  2
 X41  Var_02  C2   C1   O4   P1   -179.33  30.0  3
 X41  Var_03  O8   C18  O7   C2      2.36  30.0  3
 X41  Var_04  O6   C4   O5   C3     -0.65  30.0  3
 X41  Var_05  C6   C5   C4   O5    177.96  30.0  3
 X41  Var_06  C7   C6   C5   C4   -176.99  30.0  3
 X41  Var_07  C8   C7   C6   C5    178.30  30.0  3
 X41  Var_08  C9   C8   C7   C6   -177.50  30.0  3
 X41  Var_09  C10  C9   C8   C7    178.17  30.0  3
 X41  Var_10  C11  C10  C9   C8   -178.47  30.0  3
 X41  Var_11  C12  C11  C10  C9    175.36  30.0  3
 X41  Var_12  C13  C12  C11  C10   116.69  30.0  3
 X41  Var_13  C15  C14  C13  C12   121.16  30.0  3
 X41  Var_14  C16  C15  C14  C13   178.30  30.0  3
 X41  Var_15  C17  C16  C15  C14  -178.88  30.0  3
 X41  Var_16  C20  C19  C18  O7   -175.38  30.0  3
 X41  Var_17  C21  C20  C19  C18  -176.64  30.0  3
 X41  Var_18  C22  C21  C20  C19  -178.71  30.0  3
 X41  Var_19  C23  C22  C21  C20  -177.19  30.0  3
 X41  Var_20  C24  C23  C22  C21  -179.42  30.0  3
 X41  Var_21  C25  C24  C23  C22  -179.00  30.0  3
 X41  Var_22  C26  C25  C24  C23  -179.93  30.0  3
 X41  Var_23  C27  C26  C25  C24  -179.61  30.0  3
 X41  Var_24  C28  C27  C26  C25  -179.90  30.0  3
 X41  Var_25  C29  C28  C27  C26  -179.83  30.0  3
 X41  Var_26  C30  C29  C28  C27  -179.62  30.0  3
 X41  Var_27  C31  C30  C29  C28  -179.83  30.0  3
 X41  Var_28  H5   C3   O5   C4     68.11  30.0  1
 X41  Var_29  H29  C17  C16  C15    60.78  30.0  3
 X41  Var_30  H56  C31  C30  C29  -178.77  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
 X41  chir_01  C2  C1  C3  O7  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
 X41  plan-1  O5   0.020
 X41  plan-1  C4   0.020
 X41  plan-1  O6   0.020
 X41  plan-1  C5   0.020
 X41  plan-2  C11  0.020
 X41  plan-2  C12  0.020
 X41  plan-2  C13  0.020
 X41  plan-2  C14  0.020
 X41  plan-2  H21  0.020
 X41  plan-2  H22  0.020
 X41  plan-3  O7   0.020
 X41  plan-3  C18  0.020
 X41  plan-3  O8   0.020
 X41  plan-3  C19  0.020

