# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jun  5 07:45:45 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: (2R)-2,3-bis(tetradecanoyloxy)propyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCCCC
#
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
 XP4  XP4  '(2R)-2,3-bis(tetradecanoyloxy)propyl hydrogen phosphate'  ligand  100  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_XP4
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
 XP4  O1   O  OP    -1  -0.797   -1.1848  -5.5146   2.8736
 XP4  O2   O  O      0  -0.791   -2.3965  -4.9873   0.6340
 XP4  P1   P  P      0   1.332   -1.4192  -4.6069   1.7071
 XP4  O3   O  OH1    0  -0.789   -1.7611  -3.1422   2.3480
 XP4  O4   O  O2     0  -0.618    0.0245  -4.2053   1.0210
 XP4  C1   C  CH2    0  -0.185    0.5872  -5.0262   0.0277
 XP4  C2   C  CH1    0  -0.039    0.7706  -4.2905  -1.2899
 XP4  C3   C  CH2    0  -0.190   -0.5019  -3.9474  -2.0282
 XP4  O5   O  O2     0  -0.450   -1.2572  -2.9760  -1.3115
 XP4  C4   C  C      0   0.628   -2.5440  -2.8709  -1.6150
 XP4  O6   O  O      0  -0.463   -3.0613  -3.4720  -2.5249
 XP4  C5   C  CH2    0  -0.607   -3.2768  -1.9302  -0.6988
 XP4  C6   C  CH2    0  -0.410   -4.5005  -1.2924  -1.3423
 XP4  C7   C  CH2    0  -0.415   -5.2743  -0.4139  -0.3689
 XP4  C8   C  CH2    0  -0.412   -6.5516   0.1502  -0.9786
 XP4  C9   C  CH2    0  -0.412   -7.3596   1.0067  -0.0131
 XP4  C10  C  CH2    0  -0.411   -8.6620   1.5179  -0.6168
 XP4  C11  C  CH2    0  -0.412   -9.4914   2.3582   0.3450
 XP4  C12  C  CH2    0  -0.411  -10.8083   2.8316  -0.2581
 XP4  C13  C  CH2    0  -0.411  -11.6524   3.6638   0.6980
 XP4  C14  C  CH2    0  -0.411  -12.9782   4.1090   0.0929
 XP4  C15  C  CH2    0  -0.406  -13.8310   4.9410   1.0412
 XP4  C16  C  CH2    0  -0.418  -15.1630   5.3663   0.4349
 XP4  C17  C  CH3    0  -0.663  -16.0086   6.2057   1.3819
 XP4  O7   O  O2     0  -0.467    1.5082  -3.0783  -1.0970
 XP4  C18  C  C      0   0.612    2.8388  -3.1255  -1.0947
 XP4  O8   O  O      0  -0.450    3.4708  -4.1332  -1.2902
 XP4  C19  C  CH2    0  -0.586    3.4343  -1.7753  -0.8038
 XP4  C20  C  CH2    0  -0.417    4.9469  -1.7316  -0.9490
 XP4  C21  C  CH2    0  -0.416    5.5192  -0.3729  -0.5642
 XP4  C22  C  CH2    0  -0.412    7.0347  -0.3115  -0.7054
 XP4  C23  C  CH2    0  -0.412    7.6254   1.0231  -0.2681
 XP4  C24  C  CH2    0  -0.412    9.1417   1.0827  -0.4039
 XP4  C25  C  CH2    0  -0.412    9.7352   2.4071   0.0600
 XP4  C26  C  CH2    0  -0.411   11.2521   2.4667  -0.0684
 XP4  C27  C  CH2    0  -0.411   11.8440   3.7872   0.4091
 XP4  C28  C  CH2    0  -0.411   13.3612   3.8491   0.2855
 XP4  C29  C  CH2    0  -0.406   13.9498   5.1685   0.7697
 XP4  C30  C  CH2    0  -0.418   15.4667   5.2376   0.6431
 XP4  C31  C  CH3    0  -0.662   16.0403   6.5592   1.1355
 XP4  H1   H  HOH1   0   0.466   -1.9166  -2.4610   1.6853
 XP4  H2   H  HCH2   0   0.224   -0.0101  -5.9201  -0.1809
 XP4  H3   H  HCH2   0   0.237    1.5635  -5.3781   0.3735
 XP4  H4   H  HCH1   0   0.264    1.3190  -4.9665  -1.9537
 XP4  H5   H  HCH2   0   0.245   -1.0721  -4.8682  -2.1589
 XP4  H6   H  HCH2   0   0.251   -0.2599  -3.5600  -3.0214
 XP4  H7   H  HCH2   0   0.259   -2.5936  -1.1675  -0.3164
 XP4  H8   H  HCH2   0   0.267   -3.5962  -2.5296   0.1607
 XP4  H9   H  HCH2   0   0.225   -4.1959  -0.7003  -2.2100
 XP4  H10  H  HCH2   0   0.224   -5.1592  -2.0776  -1.7206
 XP4  H11  H  HCH2   0   0.213   -4.6387   0.4084  -0.0231
 XP4  H12  H  HCH2   0   0.211   -5.5277  -0.9963   0.5238
 XP4  H13  H  HCH2   0   0.207   -7.1739  -0.6797  -1.3320
 XP4  H14  H  HCH2   0   0.209   -6.3023   0.7389  -1.8682
 XP4  H15  H  HCH2   0   0.207   -6.7536   1.8564   0.3207
 XP4  H16  H  HCH2   0   0.206   -7.5836   0.4244   0.8876
 XP4  H17  H  HCH2   0   0.206   -9.2585   0.6634  -0.9565
 XP4  H18  H  HCH2   0   0.206   -8.4409   2.1049  -1.5152
 XP4  H19  H  HCH2   0   0.206   -8.9073   3.2261   0.6713
 XP4  H20  H  HCH2   0   0.206   -9.6968   1.7767   1.2507
 XP4  H21  H  HCH2   0   0.205  -11.3863   1.9602  -0.5866
 XP4  H22  H  HCH2   0   0.206  -10.6043   3.4141  -1.1635
 XP4  H23  H  HCH2   0   0.206  -11.0836   4.5450   1.0158
 XP4  H24  H  HCH2   0   0.206  -11.8457   3.0866   1.6090
 XP4  H25  H  HCH2   0   0.205  -13.5441   3.2253  -0.2234
 XP4  H26  H  HCH2   0   0.206  -12.7853   4.6835  -0.8201
 XP4  H27  H  HCH2   0   0.205  -13.2721   5.8321   1.3488
 XP4  H28  H  HCH2   0   0.205  -14.0165   4.3718   1.9590
 XP4  H29  H  HCH2   0   0.209  -15.7225   4.4748   0.1341
 XP4  H30  H  HCH2   0   0.209  -14.9769   5.9284  -0.4856
 XP4  H31  H  HCH3   0   0.216  -15.4907   7.1244   1.6636
 XP4  H32  H  HCH3   0   0.226  -16.9586   6.4886   0.9271
 XP4  H33  H  HCH3   0   0.215  -16.2318   5.6610   2.3013
 XP4  H34  H  HCH2   0   0.271    2.9601  -1.0327  -1.4519
 XP4  H35  H  HCH2   0   0.275    3.1424  -1.5004   0.2160
 XP4  H36  H  HCH2   0   0.224    5.4022  -2.5018  -0.3213
 XP4  H37  H  HCH2   0   0.224    5.2264  -1.9676  -1.9797
 XP4  H38  H  HCH2   0   0.212    5.0634   0.4095  -1.1806
 XP4  H39  H  HCH2   0   0.212    5.2422  -0.1435   0.4708
 XP4  H40  H  HCH2   0   0.208    7.4859  -1.1168  -0.1149
 XP4  H41  H  HCH2   0   0.209    7.3111  -0.5091  -1.7470
 XP4  H42  H  HCH2   0   0.207    7.1754   1.8315  -0.8551
 XP4  H43  H  HCH2   0   0.206    7.3476   1.2161   0.7742
 XP4  H44  H  HCH2   0   0.206    9.5894   0.2643   0.1711
 XP4  H45  H  HCH2   0   0.206    9.4205   0.9052  -1.4487
 XP4  H46  H  HCH2   0   0.206    9.2893   3.2266  -0.5148
 XP4  H47  H  HCH2   0   0.206    9.4531   2.5831   1.1043
 XP4  H48  H  HCH2   0   0.206   11.6971   1.6429   0.5009
 XP4  H49  H  HCH2   0   0.206   11.5353   2.2986  -1.1136
 XP4  H50  H  HCH2   0   0.206   11.3994   4.6111  -0.1603
 XP4  H51  H  HCH2   0   0.206   11.5585   3.9545   1.4539
 XP4  H52  H  HCH2   0   0.206   13.8058   3.0233   0.8523
 XP4  H53  H  HCH2   0   0.205   13.6473   3.6860  -0.7598
 XP4  H54  H  HCH2   0   0.205   13.5016   5.9945   0.2059
 XP4  H55  H  HCH2   0   0.205   13.6666   5.3300   1.8161
 XP4  H56  H  HCH2   0   0.210   15.9141   4.4109   1.2037
 XP4  H57  H  HCH2   0   0.209   15.7499   5.0817  -0.4027
 XP4  H58  H  HCH3   0   0.215   15.6183   7.4011   0.5833
 XP4  H59  H  HCH3   0   0.216   15.8179   6.7157   2.1928
 XP4  H60  H  HCH3   0   0.225   17.1239   6.5970   1.0180

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
 XP4  O1   P1   single  1.497  0.020  1.497
 XP4  O2   P1   double  1.500  0.020  1.500
 XP4  P1   O3   single  1.635  0.020  1.635
 XP4  P1   O4   single  1.648  0.020  1.648
 XP4  O3   H1   single  0.850  0.020  0.980
 XP4  O4   C1   single  1.406  0.020  1.406
 XP4  C1   C2   single  1.520  0.020  1.520
 XP4  C1   H2   single  0.970  0.020  1.090
 XP4  C1   H3   single  0.970  0.020  1.090
 XP4  C2   C3   single  1.511  0.020  1.511
 XP4  C2   O7   single  1.432  0.020  1.432
 XP4  C2   H4   single  0.970  0.020  1.090
 XP4  C3   O5   single  1.424  0.020  1.424
 XP4  C3   H5   single  0.970  0.020  1.090
 XP4  C3   H6   single  0.970  0.020  1.090
 XP4  O5   C4   single  1.326  0.020  1.326
 XP4  C4   O6   double  1.207  0.020  1.207
 XP4  C4   C5   single  1.504  0.020  1.504
 XP4  C5   C6   single  1.523  0.020  1.523
 XP4  C5   H7   single  0.970  0.020  1.090
 XP4  C5   H8   single  0.970  0.020  1.090
 XP4  C6   C7   single  1.522  0.020  1.522
 XP4  C6   H9   single  0.970  0.020  1.090
 XP4  C6   H10  single  0.970  0.020  1.090
 XP4  C7   C8   single  1.524  0.020  1.524
 XP4  C7   H11  single  0.970  0.020  1.090
 XP4  C7   H12  single  0.970  0.020  1.090
 XP4  C8   C9   single  1.523  0.020  1.523
 XP4  C8   H13  single  0.970  0.020  1.090
 XP4  C8   H14  single  0.970  0.020  1.090
 XP4  C9   C10  single  1.524  0.020  1.524
 XP4  C9   H15  single  0.970  0.020  1.090
 XP4  C9   H16  single  0.970  0.020  1.090
 XP4  C10  C11  single  1.523  0.020  1.523
 XP4  C10  H17  single  0.970  0.020  1.090
 XP4  C10  H18  single  0.970  0.020  1.090
 XP4  C11  C12  single  1.524  0.020  1.524
 XP4  C11  H19  single  0.970  0.020  1.090
 XP4  C11  H20  single  0.970  0.020  1.090
 XP4  C12  C13  single  1.523  0.020  1.523
 XP4  C12  H21  single  0.970  0.020  1.090
 XP4  C12  H22  single  0.970  0.020  1.090
 XP4  C13  C14  single  1.524  0.020  1.524
 XP4  C13  H23  single  0.970  0.020  1.090
 XP4  C13  H24  single  0.970  0.020  1.090
 XP4  C14  C15  single  1.523  0.020  1.523
 XP4  C14  H25  single  0.970  0.020  1.090
 XP4  C14  H26  single  0.970  0.020  1.090
 XP4  C15  C16  single  1.524  0.020  1.524
 XP4  C15  H27  single  0.970  0.020  1.090
 XP4  C15  H28  single  0.970  0.020  1.090
 XP4  C16  C17  single  1.522  0.020  1.522
 XP4  C16  H29  single  0.970  0.020  1.090
 XP4  C16  H30  single  0.970  0.020  1.090
 XP4  C17  H31  single  0.970  0.020  1.090
 XP4  C17  H32  single  0.970  0.020  1.090
 XP4  C17  H33  single  0.970  0.020  1.090
 XP4  O7   C18  single  1.331  0.020  1.331
 XP4  C18  O8   double  1.205  0.020  1.205
 XP4  C18  C19  single  1.504  0.020  1.504
 XP4  C19  C20  single  1.520  0.020  1.520
 XP4  C19  H34  single  0.970  0.020  1.090
 XP4  C19  H35  single  0.970  0.020  1.090
 XP4  C20  C21  single  1.524  0.020  1.524
 XP4  C20  H36  single  0.970  0.020  1.090
 XP4  C20  H37  single  0.970  0.020  1.090
 XP4  C21  C22  single  1.523  0.020  1.523
 XP4  C21  H38  single  0.970  0.020  1.090
 XP4  C21  H39  single  0.970  0.020  1.090
 XP4  C22  C23  single  1.524  0.020  1.524
 XP4  C22  H40  single  0.970  0.020  1.090
 XP4  C22  H41  single  0.970  0.020  1.090
 XP4  C23  C24  single  1.524  0.020  1.524
 XP4  C23  H42  single  0.970  0.020  1.090
 XP4  C23  H43  single  0.970  0.020  1.090
 XP4  C24  C25  single  1.524  0.020  1.524
 XP4  C24  H44  single  0.970  0.020  1.090
 XP4  C24  H45  single  0.970  0.020  1.090
 XP4  C25  C26  single  1.524  0.020  1.524
 XP4  C25  H46  single  0.970  0.020  1.090
 XP4  C25  H47  single  0.970  0.020  1.090
 XP4  C26  C27  single  1.524  0.020  1.524
 XP4  C26  H48  single  0.970  0.020  1.090
 XP4  C26  H49  single  0.970  0.020  1.090
 XP4  C27  C28  single  1.523  0.020  1.523
 XP4  C27  H50  single  0.970  0.020  1.090
 XP4  C27  H51  single  0.970  0.020  1.090
 XP4  C28  C29  single  1.524  0.020  1.524
 XP4  C28  H52  single  0.970  0.020  1.090
 XP4  C28  H53  single  0.970  0.020  1.090
 XP4  C29  C30  single  1.524  0.020  1.524
 XP4  C29  H54  single  0.970  0.020  1.090
 XP4  C29  H55  single  0.970  0.020  1.090
 XP4  C30  C31  single  1.523  0.020  1.523
 XP4  C30  H56  single  0.970  0.020  1.090
 XP4  C30  H57  single  0.970  0.020  1.090
 XP4  C31  H58  single  0.970  0.020  1.090
 XP4  C31  H59  single  0.970  0.020  1.090
 XP4  C31  H60  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
 XP4  O4   P1   O3    97.36  3.000
 XP4  O4   P1   O2   109.55  3.000
 XP4  O3   P1   O2   111.80  3.000
 XP4  O4   P1   O1   109.58  3.000
 XP4  O3   P1   O1   105.70  3.000
 XP4  O2   P1   O1   120.38  3.000
 XP4  H1   O3   P1   113.43  3.000
 XP4  C1   O4   P1   120.16  3.000
 XP4  H3   C1   H2   106.52  3.000
 XP4  H3   C1   C2   108.79  3.000
 XP4  H2   C1   C2   107.20  3.000
 XP4  H3   C1   O4   108.77  3.000
 XP4  H2   C1   O4   113.13  3.000
 XP4  C2   C1   O4   112.21  3.000
 XP4  H4   C2   O7   110.26  3.000
 XP4  H4   C2   C3   105.42  3.000
 XP4  O7   C2   C3   107.91  3.000
 XP4  H4   C2   C1   106.69  3.000
 XP4  O7   C2   C1   110.80  3.000
 XP4  C3   C2   C1   115.59  3.000
 XP4  H6   C3   H5   107.82  3.000
 XP4  H6   C3   O5   109.45  3.000
 XP4  H5   C3   O5   111.03  3.000
 XP4  H6   C3   C2   109.76  3.000
 XP4  H5   C3   C2   107.89  3.000
 XP4  O5   C3   C2   110.83  3.000
 XP4  C4   O5   C3   116.97  3.000
 XP4  C5   C4   O6   124.20  3.000
 XP4  C5   C4   O5   112.52  3.000
 XP4  O6   C4   O5   123.29  3.000
 XP4  H8   C5   H7   106.83  3.000
 XP4  H8   C5   C6   109.05  3.000
 XP4  H7   C5   C6   110.97  3.000
 XP4  H8   C5   C4   106.13  3.000
 XP4  H7   C5   C4   110.19  3.000
 XP4  C6   C5   C4   113.34  3.000
 XP4  H10  C6   H9   106.40  3.000
 XP4  H10  C6   C7   109.25  3.000
 XP4  H9   C6   C7   109.65  3.000
 XP4  H10  C6   C5   109.26  3.000
 XP4  H9   C6   C5   109.77  3.000
 XP4  C7   C6   C5   112.34  3.000
 XP4  H12  C7   H11  106.02  3.000
 XP4  H12  C7   C8   109.21  3.000
 XP4  H11  C7   C8   109.56  3.000
 XP4  H12  C7   C6   109.37  3.000
 XP4  H11  C7   C6   109.88  3.000
 XP4  C8   C7   C6   112.57  3.000
 XP4  H14  C8   H13  105.92  3.000
 XP4  H14  C8   C9   109.47  3.000
 XP4  H13  C8   C9   109.21  3.000
 XP4  H14  C8   C7   109.46  3.000
 XP4  H13  C8   C7   108.95  3.000
 XP4  C9   C8   C7   113.54  3.000
 XP4  H16  C9   H15  105.95  3.000
 XP4  H16  C9   C10  109.22  3.000
 XP4  H15  C9   C10  109.46  3.000
 XP4  H16  C9   C8   109.32  3.000
 XP4  H15  C9   C8   109.62  3.000
 XP4  C10  C9   C8   113.02  3.000
 XP4  H18  C10  H17  105.87  3.000
 XP4  H18  C10  C11  109.40  3.000
 XP4  H17  C10  C11  109.24  3.000
 XP4  H18  C10  C9   109.40  3.000
 XP4  H17  C10  C9   109.05  3.000
 XP4  C11  C10  C9   113.60  3.000
 XP4  H20  C11  H19  105.91  3.000
 XP4  H20  C11  C12  109.27  3.000
 XP4  H19  C11  C12  109.42  3.000
 XP4  H20  C11  C10  109.35  3.000
 XP4  H19  C11  C10  109.55  3.000
 XP4  C12  C11  C10  113.08  3.000
 XP4  H22  C12  H21  105.85  3.000
 XP4  H22  C12  C13  109.35  3.000
 XP4  H21  C12  C13  109.29  3.000
 XP4  H22  C12  C11  109.35  3.000
 XP4  H21  C12  C11  109.11  3.000
 XP4  C13  C12  C11  113.59  3.000
 XP4  H24  C13  H23  105.91  3.000
 XP4  H24  C13  C14  109.30  3.000
 XP4  H23  C13  C14  109.38  3.000
 XP4  H24  C13  C12  109.38  3.000
 XP4  H23  C13  C12  109.50  3.000
 XP4  C14  C13  C12  113.12  3.000
 XP4  H26  C14  H25  105.86  3.000
 XP4  H26  C14  C15  109.33  3.000
 XP4  H25  C14  C15  109.34  3.000
 XP4  H26  C14  C13  109.32  3.000
 XP4  H25  C14  C13  109.16  3.000
 XP4  C15  C14  C13  113.55  3.000
 XP4  H28  C15  H27  105.88  3.000
 XP4  H28  C15  C16  109.28  3.000
 XP4  H27  C15  C16  109.29  3.000
 XP4  H28  C15  C14  109.43  3.000
 XP4  H27  C15  C14  109.48  3.000
 XP4  C16  C15  C14  113.21  3.000
 XP4  H30  C16  H29  105.91  3.000
 XP4  H30  C16  C17  109.55  3.000
 XP4  H29  C16  C17  109.65  3.000
 XP4  H30  C16  C15  109.22  3.000
 XP4  H29  C16  C15  109.19  3.000
 XP4  C17  C16  C15  113.07  3.000
 XP4  H33  C17  H32  107.61  3.000
 XP4  H33  C17  H31  107.43  3.000
 XP4  H32  C17  H31  107.61  3.000
 XP4  H33  C17  C16  111.25  3.000
 XP4  H32  C17  C16  111.57  3.000
 XP4  H31  C17  C16  111.17  3.000
 XP4  C18  O7   C2   119.01  3.000
 XP4  C19  C18  O8   125.04  3.000
 XP4  C19  C18  O7   111.36  3.000
 XP4  O8   C18  O7   123.59  3.000
 XP4  H35  C19  H34  105.40  3.000
 XP4  H35  C19  C20  110.29  3.000
 XP4  H34  C19  C20  110.81  3.000
 XP4  H35  C19  C18  107.44  3.000
 XP4  H34  C19  C18  108.85  3.000
 XP4  C20  C19  C18  113.66  3.000
 XP4  H37  C20  H36  106.43  3.000
 XP4  H37  C20  C21  109.54  3.000
 XP4  H36  C20  C21  109.08  3.000
 XP4  H37  C20  C19  109.76  3.000
 XP4  H36  C20  C19  109.84  3.000
 XP4  C21  C20  C19  112.04  3.000
 XP4  H39  C21  H38  106.07  3.000
 XP4  H39  C21  C22  109.31  3.000
 XP4  H38  C21  C22  109.45  3.000
 XP4  H39  C21  C20  109.28  3.000
 XP4  H38  C21  C20  109.79  3.000
 XP4  C22  C21  C20  112.72  3.000
 XP4  H41  C22  H40  106.02  3.000
 XP4  H41  C22  C23  109.45  3.000
 XP4  H40  C22  C23  109.24  3.000
 XP4  H41  C22  C21  109.38  3.000
 XP4  H40  C22  C21  109.27  3.000
 XP4  C23  C22  C21  113.23  3.000
 XP4  H43  C23  H42  106.00  3.000
 XP4  H43  C23  C24  109.28  3.000
 XP4  H42  C23  C24  109.40  3.000
 XP4  H43  C23  C22  109.21  3.000
 XP4  H42  C23  C22  109.47  3.000
 XP4  C24  C23  C22  113.23  3.000
 XP4  H45  C24  H44  105.98  3.000
 XP4  H45  C24  C25  109.39  3.000
 XP4  H44  C24  C25  109.29  3.000
 XP4  H45  C24  C23  109.38  3.000
 XP4  H44  C24  C23  109.31  3.000
 XP4  C25  C24  C23  113.23  3.000
 XP4  H47  C25  H46  105.97  3.000
 XP4  H47  C25  C26  109.28  3.000
 XP4  H46  C25  C26  109.37  3.000
 XP4  H47  C25  C24  109.24  3.000
 XP4  H46  C25  C24  109.38  3.000
 XP4  C26  C25  C24  113.34  3.000
 XP4  H49  C26  H48  105.98  3.000
 XP4  H49  C26  C27  109.36  3.000
 XP4  H48  C26  C27  109.32  3.000
 XP4  H49  C26  C25  109.37  3.000
 XP4  H48  C26  C25  109.34  3.000
 XP4  C27  C26  C25  113.22  3.000
 XP4  H51  C27  H50  105.96  3.000
 XP4  H51  C27  C28  109.30  3.000
 XP4  H50  C27  C28  109.35  3.000
 XP4  H51  C27  C26  109.26  3.000
 XP4  H50  C27  C26  109.34  3.000
 XP4  C28  C27  C26  113.37  3.000
 XP4  H53  C28  H52  105.97  3.000
 XP4  H53  C28  C29  109.33  3.000
 XP4  H52  C28  C29  109.36  3.000
 XP4  H53  C28  C27  109.35  3.000
 XP4  H52  C28  C27  109.36  3.000
 XP4  C29  C28  C27  113.21  3.000
 XP4  H55  C29  H54  105.93  3.000
 XP4  H55  C29  C30  109.25  3.000
 XP4  H54  C29  C30  109.28  3.000
 XP4  H55  C29  C28  109.34  3.000
 XP4  H54  C29  C28  109.34  3.000
 XP4  C30  C29  C28  113.42  3.000
 XP4  H57  C30  H56  106.01  3.000
 XP4  H57  C30  C31  109.59  3.000
 XP4  H56  C30  C31  109.63  3.000
 XP4  H57  C30  C29  109.30  3.000
 XP4  H56  C30  C29  109.28  3.000
 XP4  C31  C30  C29  112.81  3.000
 XP4  H60  C31  H59  107.57  3.000
 XP4  H60  C31  H58  107.63  3.000
 XP4  H59  C31  H58  107.49  3.000
 XP4  H60  C31  C30  111.69  3.000
 XP4  H59  C31  C30  111.15  3.000
 XP4  H58  C31  C30  111.11  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
 XP4  Var_01  C2   C1   O4   P1    119.53  30.0  3
 XP4  Var_02  O8   C18  O7   C2      2.49  30.0  3
 XP4  Var_03  O6   C4   O5   C3     -6.14  30.0  3
 XP4  Var_04  C6   C5   C4   O5    153.33  30.0  3
 XP4  Var_05  C7   C6   C5   C4    176.38  30.0  3
 XP4  Var_06  C8   C7   C6   C5   -176.05  30.0  3
 XP4  Var_07  C9   C8   C7   C6    178.66  30.0  3
 XP4  Var_08  C10  C9   C8   C7   -177.66  30.0  3
 XP4  Var_09  C11  C10  C9   C8    179.09  30.0  3
 XP4  Var_10  C12  C11  C10  C9   -178.44  30.0  3
 XP4  Var_11  C13  C12  C11  C10   179.53  30.0  3
 XP4  Var_12  C14  C13  C12  C11  -178.90  30.0  3
 XP4  Var_13  C15  C14  C13  C12   179.94  30.0  3
 XP4  Var_14  C16  C15  C14  C13  -179.23  30.0  3
 XP4  Var_15  C17  C16  C15  C14  -179.60  30.0  3
 XP4  Var_16  C20  C19  C18  O7   -173.21  30.0  3
 XP4  Var_17  C21  C20  C19  C18  -176.52  30.0  3
 XP4  Var_18  C22  C21  C20  C19  -179.94  30.0  3
 XP4  Var_19  C23  C22  C21  C20  -177.59  30.0  3
 XP4  Var_20  C24  C23  C22  C21   179.77  30.0  3
 XP4  Var_21  C25  C24  C23  C22  -178.83  30.0  3
 XP4  Var_22  C26  C25  C24  C23   179.72  30.0  3
 XP4  Var_23  C27  C26  C25  C24  -179.43  30.0  3
 XP4  Var_24  C28  C27  C26  C25   179.85  30.0  3
 XP4  Var_25  C29  C28  C27  C26  -179.75  30.0  3
 XP4  Var_26  C30  C29  C28  C27  -179.78  30.0  3
 XP4  Var_27  C31  C30  C29  C28  -179.78  30.0  3
 XP4  Var_28  H5   C3   O5   C4    -40.73  30.0  1
 XP4  Var_29  H31  C17  C16  C15    60.38  30.0  3
 XP4  Var_30  H58  C31  C30  C29   -58.65  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
 XP4  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
 XP4  plan-1  O5   0.020
 XP4  plan-1  C4   0.020
 XP4  plan-1  O6   0.020
 XP4  plan-1  C5   0.020
 XP4  plan-2  O7   0.020
 XP4  plan-2  C18  0.020
 XP4  plan-2  O8   0.020
 XP4  plan-2  C19  0.020

