# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 06:12:37 2021
#   Inital geometry file: a 266 line input string
#   Ligand name: (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\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
 0K3  0K3  '(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihydrogen phosphate'  ligand  112  45  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0K3
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
 0K3  O2   O  O     0  -0.701  -29.8252  18.0084  28.0949
 0K3  P    P  P     0   1.461  -30.5358  16.7345  27.8789
 0K3  O    O  OH1   0  -0.742  -32.0474  16.6368  28.3817
 0K3  O1   O  OH1   0  -0.736  -30.8149  16.2882  26.3720
 0K3  O3   O  O2    0  -0.583  -29.7311  15.5456  28.5774
 0K3  C    C  CH2   0  -0.258  -30.1865  14.1797  28.5253
 0K3  C1   C  C1    0  -0.294  -30.6604  13.7330  29.8645
 0K3  C2   C  C     0   0.131  -30.2194  12.6590  30.5241
 0K3  C3   C  CH3   0  -0.718  -30.8243  12.2488  31.8316
 0K3  C4   C  CH2   0  -0.528  -29.1412  11.7488  29.9971
 0K3  C5   C  CH2   0  -0.493  -29.7049  10.6607  29.0705
 0K3  C6   C  C1    0  -0.252  -28.6227   9.8597  28.4196
 0K3  C7   C  C     0   0.106  -28.4691   8.5340  28.4348
 0K3  C8   C  CH3   0  -0.717  -27.3456   7.8736  27.6912
 0K3  C9   C  CH2   0  -0.512  -29.4322   7.5881  29.1048
 0K3  C10  C  CH2   0  -0.495  -30.5958   7.2526  28.1646
 0K3  C11  C  C1    0  -0.245  -31.4914   6.1642  28.6684
 0K3  C12  C  C     0   0.107  -32.0305   5.1872  27.9342
 0K3  C13  C  CH3   0  -0.720  -32.9500   4.1680  28.5383
 0K3  C14  C  CH2   0  -0.514  -31.8136   5.0739  26.4459
 0K3  C15  C  CH2   0  -0.490  -32.6901   6.0674  25.6647
 0K3  C16  C  C1    0  -0.268  -32.4914   5.9874  24.1809
 0K3  C17  C  C     0   0.119  -31.6907   6.7769  23.4607
 0K3  C39  C  CH3   0  -0.719  -31.5731   6.6351  21.9722
 0K3  C18  C  CH2   0  -0.522  -30.8704   7.8818  24.0753
 0K3  C19  C  CH2   0  -0.488  -31.6249   9.2164  24.1563
 0K3  C20  C  C1    0  -0.250  -30.8051  10.2740  24.8263
 0K3  C21  C  C     0   0.108  -30.4951  11.4816  24.3475
 0K3  C22  C  CH3   0  -0.739  -29.6261  12.4143  25.1378
 0K3  C23  C  CH2   0  -0.519  -30.9852  11.9817  23.0085
 0K3  C24  C  CH2   0  -0.493  -32.4720  12.3670  22.9885
 0K3  C25  C  C1    0  -0.226  -32.8152  13.5572  23.8285
 0K3  C26  C  C     0   0.110  -33.7198  14.5030  23.5615
 0K3  C27  C  CH3   0  -0.728  -34.0123  15.5944  24.5508
 0K3  C28  C  CH2   0  -0.514  -34.5571  14.5440  22.3118
 0K3  C29  C  CH2   0  -0.479  -35.9390  13.8865  22.4920
 0K3  C30  C  C1    0  -0.252  -35.8242  12.4067  22.6713
 0K3  C31  C  C     0   0.139  -36.1665  11.6631  23.7262
 0K3  C32  C  CH3   0  -0.727  -35.8756  10.1887  23.7281
 0K3  C33  C  CH2   0  -0.528  -36.8442  12.2150  24.9532
 0K3  C34  C  CH2   0  -0.474  -35.9196  12.4901  26.1480
 0K3  C35  C  C1    0  -0.260  -35.3100  11.2580  26.7437
 0K3  C36  C  C     0   0.119  -34.0730  11.1129  27.2238
 0K3  C38  C  CH3   0  -0.722  -33.5956   9.7958  27.7594
 0K3  C37  C  CH3   0  -0.749  -33.0452  12.2019  27.2746
 0K3  H1   H  HOH1  0   0.502  -32.1912  17.0193  29.2574
 0K3  H2   H  HOH1  0   0.501  -30.0468  16.3591  25.7903
 0K3  H3   H  HCH2  0   0.253  -29.3466  13.5879  28.1631
 0K3  H4   H  HCH2  0   0.241  -30.9888  14.0731  27.7895
 0K3  H5   H  H     0   0.241  -31.4693  14.3186  30.2933
 0K3  H6   H  HCH3  0   0.242  -31.6478  12.8959  32.1317
 0K3  H7   H  HCH3  0   0.239  -31.2020  11.2245  31.7803
 0K3  H8   H  HCH3  0   0.242  -30.0722  12.2603  32.6238
 0K3  H9   H  HCH2  0   0.251  -28.6228  11.2718  30.8326
 0K3  H10  H  HCH2  0   0.247  -28.3823  12.3181  29.4534
 0K3  H11  H  HCH2  0   0.237  -30.3035  11.1521  28.2945
 0K3  H12  H  HCH2  0   0.240  -30.4003  10.0246  29.6226
 0K3  H13  H  H     0   0.221  -27.8918  10.4484  27.8676
 0K3  H14  H  HCH3  0   0.237  -26.7274   8.5913  27.1526
 0K3  H15  H  HCH3  0   0.235  -26.7021   7.3102  28.3714
 0K3  H16  H  HCH3  0   0.229  -27.7299   7.1531  26.9641
 0K3  H17  H  HCH2  0   0.238  -29.8248   8.0051  30.0357
 0K3  H18  H  HCH2  0   0.240  -28.9100   6.6670  29.3791
 0K3  H19  H  HCH2  0   0.233  -30.1932   6.9972  27.1817
 0K3  H20  H  HCH2  0   0.241  -31.1795   8.1668  28.0141
 0K3  H21  H  H     0   0.220  -31.7337   6.2046  29.7286
 0K3  H22  H  HCH3  0   0.234  -33.1348   4.3567  29.5957
 0K3  H23  H  HCH3  0   0.232  -33.9147   4.1561  28.0234
 0K3  H24  H  HCH3  0   0.234  -32.5371   3.1606  28.4399
 0K3  H25  H  HCH2  0   0.242  -32.0387   4.0570  26.1122
 0K3  H26  H  HCH2  0   0.236  -30.7660   5.2516  26.1880
 0K3  H27  H  HCH2  0   0.237  -32.4863   7.0768  26.0279
 0K3  H28  H  HCH2  0   0.238  -33.7404   5.8744  25.9016
 0K3  H29  H  H     0   0.222  -33.0443   5.2056  23.6654
 0K3  H30  H  HCH3  0   0.236  -32.2274   5.8567  21.5804
 0K3  H31  H  HCH3  0   0.231  -31.8264   7.5713  21.4669
 0K3  H32  H  HCH3  0   0.233  -30.5473   6.3955  21.6806
 0K3  H33  H  HCH2  0   0.242  -29.9590   8.0289  23.4884
 0K3  H34  H  HCH2  0   0.235  -30.5370   7.6022  25.0773
 0K3  H35  H  HCH2  0   0.239  -32.5529   9.0588  24.7181
 0K3  H36  H  HCH2  0   0.238  -31.9336   9.5239  23.1552
 0K3  H37  H  H     0   0.221  -30.4156  10.0043  25.8083
 0K3  H38  H  HCH3  0   0.230  -29.3254  11.9743  26.0892
 0K3  H39  H  HCH3  0   0.244  -28.7181  12.6707  24.5861
 0K3  H40  H  HCH3  0   0.225  -30.1317  13.3602  25.3488
 0K3  H41  H  HCH2  0   0.241  -30.8257  11.2126  22.2476
 0K3  H42  H  HCH2  0   0.237  -30.3850  12.8401  22.6939
 0K3  H43  H  HCH2  0   0.256  -33.0573  11.5140  23.3457
 0K3  H44  H  HCH2  0   0.229  -32.7799  12.5227  21.9522
 0K3  H45  H  H     0   0.209  -32.3027  13.6189  24.7845
 0K3  H46  H  HCH3  0   0.240  -33.3493  15.5592  25.4148
 0K3  H47  H  HCH3  0   0.230  -33.9098  16.5808  24.0905
 0K3  H48  H  HCH3  0   0.227  -35.0421  15.5333  24.9157
 0K3  H49  H  HCH2  0   0.234  -34.0460  14.0594  21.4759
 0K3  H50  H  HCH2  0   0.232  -34.7069  15.5867  22.0158
 0K3  H51  H  HCH2  0   0.229  -36.4647  14.3586  23.3244
 0K3  H52  H  HCH2  0   0.233  -36.5292  14.1010  21.5949
 0K3  H53  H  H     0   0.210  -35.3526  11.8927  21.8357
 0K3  H54  H  HCH3  0   0.231  -35.5080   9.8499  22.7592
 0K3  H55  H  HCH3  0   0.246  -35.1141   9.9451  24.4727
 0K3  H56  H  HCH3  0   0.225  -36.7617   9.6029  23.9851
 0K3  H57  H  HCH2  0   0.226  -37.6244  11.5143  25.2720
 0K3  H58  H  HCH2  0   0.237  -37.3608  13.1455  24.7139
 0K3  H59  H  HCH2  0   0.230  -36.5235  12.9994  26.9085
 0K3  H60  H  HCH2  0   0.251  -35.1476  13.1988  25.8437
 0K3  H61  H  H     0   0.216  -35.9696  10.3934  26.7912
 0K3  H62  H  HCH3  0   0.238  -34.3524   9.0150  27.6894
 0K3  H63  H  HCH3  0   0.224  -32.7174   9.4611  27.1991
 0K3  H64  H  HCH3  0   0.228  -33.2779   9.8734  28.8029
 0K3  H65  H  HCH3  0   0.235  -33.3893  13.1441  26.8555
 0K3  H66  H  HCH3  0   0.235  -32.7378  12.3884  28.3078
 0K3  H67  H  HCH3  0   0.246  -32.1482  11.9010  26.7260

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
 0K3  C37  C36  single  1.498  0.020  1.498
 0K3  C36  C38  single  1.500  0.020  1.500
 0K3  C36  C35  double  1.335  0.020  1.335
 0K3  C34  C35  single  1.498  0.020  1.498
 0K3  C34  C33  single  1.536  0.020  1.536
 0K3  C27  C26  single  1.502  0.020  1.502
 0K3  C33  C31  single  1.507  0.020  1.507
 0K3  C29  C28  single  1.541  0.020  1.541
 0K3  C29  C30  single  1.495  0.020  1.495
 0K3  C26  C28  single  1.505  0.020  1.505
 0K3  C26  C25  double  1.336  0.020  1.336
 0K3  C31  C30  double  1.335  0.020  1.335
 0K3  C31  C32  single  1.503  0.020  1.503
 0K3  C25  C24  single  1.497  0.020  1.497
 0K3  C24  C23  single  1.536  0.020  1.536
 0K3  C23  C21  single  1.511  0.020  1.511
 0K3  C22  C21  single  1.500  0.020  1.500
 0K3  C21  C20  double  1.336  0.020  1.336
 0K3  C20  C19  single  1.497  0.020  1.497
 0K3  C19  C18  single  1.535  0.020  1.535
 0K3  C39  C17  single  1.500  0.020  1.500
 0K3  C17  C18  single  1.507  0.020  1.507
 0K3  C17  C16  double  1.335  0.020  1.335
 0K3  C16  C15  single  1.499  0.020  1.499
 0K3  C15  C14  single  1.538  0.020  1.538
 0K3  C14  C12  single  1.508  0.020  1.508
 0K3  C12  C11  double  1.336  0.020  1.336
 0K3  C12  C13  single  1.500  0.020  1.500
 0K3  C8   C7   single  1.500  0.020  1.500
 0K3  C10  C11  single  1.497  0.020  1.497
 0K3  C10  C9   single  1.533  0.020  1.533
 0K3  C9   C7   single  1.507  0.020  1.507
 0K3  C7   C6   double  1.335  0.020  1.335
 0K3  C6   C5   single  1.495  0.020  1.495
 0K3  C5   C4   single  1.536  0.020  1.536
 0K3  C4   C2   single  1.506  0.020  1.506
 0K3  C3   C2   single  1.498  0.020  1.498
 0K3  C2   C1   double  1.335  0.020  1.335
 0K3  C1   C    single  1.489  0.020  1.489
 0K3  C    O3   single  1.441  0.020  1.441
 0K3  O3   P    single  1.597  0.020  1.597
 0K3  P    O2   double  1.475  0.020  1.475
 0K3  P    O1   single  1.596  0.020  1.596
 0K3  P    O    single  1.596  0.020  1.596
 0K3  O    H1   single  0.850  0.020  0.980
 0K3  O1   H2   single  0.850  0.020  0.980
 0K3  C    H3   single  0.970  0.020  1.090
 0K3  C    H4   single  0.970  0.020  1.090
 0K3  C1   H5   single  0.930  0.020  1.080
 0K3  C3   H6   single  0.970  0.020  1.090
 0K3  C3   H7   single  0.970  0.020  1.090
 0K3  C3   H8   single  0.970  0.020  1.090
 0K3  C4   H9   single  0.970  0.020  1.090
 0K3  C4   H10  single  0.970  0.020  1.090
 0K3  C5   H11  single  0.970  0.020  1.090
 0K3  C5   H12  single  0.970  0.020  1.090
 0K3  C6   H13  single  0.930  0.020  1.080
 0K3  C8   H14  single  0.970  0.020  1.090
 0K3  C8   H15  single  0.970  0.020  1.090
 0K3  C8   H16  single  0.970  0.020  1.090
 0K3  C9   H17  single  0.970  0.020  1.090
 0K3  C9   H18  single  0.970  0.020  1.090
 0K3  C10  H19  single  0.970  0.020  1.090
 0K3  C10  H20  single  0.970  0.020  1.090
 0K3  C11  H21  single  0.930  0.020  1.080
 0K3  C13  H22  single  0.970  0.020  1.090
 0K3  C13  H23  single  0.970  0.020  1.090
 0K3  C13  H24  single  0.970  0.020  1.090
 0K3  C14  H25  single  0.970  0.020  1.090
 0K3  C14  H26  single  0.970  0.020  1.090
 0K3  C15  H27  single  0.970  0.020  1.090
 0K3  C15  H28  single  0.970  0.020  1.090
 0K3  C16  H29  single  0.930  0.020  1.080
 0K3  C39  H30  single  0.970  0.020  1.090
 0K3  C39  H31  single  0.970  0.020  1.090
 0K3  C39  H32  single  0.970  0.020  1.090
 0K3  C18  H33  single  0.970  0.020  1.090
 0K3  C18  H34  single  0.970  0.020  1.090
 0K3  C19  H35  single  0.970  0.020  1.090
 0K3  C19  H36  single  0.970  0.020  1.090
 0K3  C20  H37  single  0.930  0.020  1.080
 0K3  C22  H38  single  0.970  0.020  1.090
 0K3  C22  H39  single  0.970  0.020  1.090
 0K3  C22  H40  single  0.970  0.020  1.090
 0K3  C23  H41  single  0.970  0.020  1.090
 0K3  C23  H42  single  0.970  0.020  1.090
 0K3  C24  H43  single  0.970  0.020  1.090
 0K3  C24  H44  single  0.970  0.020  1.090
 0K3  C25  H45  single  0.930  0.020  1.080
 0K3  C27  H46  single  0.970  0.020  1.090
 0K3  C27  H47  single  0.970  0.020  1.090
 0K3  C27  H48  single  0.970  0.020  1.090
 0K3  C28  H49  single  0.970  0.020  1.090
 0K3  C28  H50  single  0.970  0.020  1.090
 0K3  C29  H51  single  0.970  0.020  1.090
 0K3  C29  H52  single  0.970  0.020  1.090
 0K3  C30  H53  single  0.930  0.020  1.080
 0K3  C32  H54  single  0.970  0.020  1.090
 0K3  C32  H55  single  0.970  0.020  1.090
 0K3  C32  H56  single  0.970  0.020  1.090
 0K3  C33  H57  single  0.970  0.020  1.090
 0K3  C33  H58  single  0.970  0.020  1.090
 0K3  C34  H59  single  0.970  0.020  1.090
 0K3  C34  H60  single  0.970  0.020  1.090
 0K3  C35  H61  single  0.930  0.020  1.080
 0K3  C38  H62  single  0.970  0.020  1.090
 0K3  C38  H63  single  0.970  0.020  1.090
 0K3  C38  H64  single  0.970  0.020  1.090
 0K3  C37  H65  single  0.970  0.020  1.090
 0K3  C37  H66  single  0.970  0.020  1.090
 0K3  C37  H67  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
 0K3  O3   P    O1   107.04  3.000
 0K3  O1   P    O     96.59  3.000
 0K3  O3   P    O    107.09  3.000
 0K3  O    P    O2   117.59  3.000
 0K3  O1   P    O2   117.65  3.000
 0K3  O3   P    O2   109.65  3.000
 0K3  H1   O    P    113.72  3.000
 0K3  H2   O1   P    114.13  3.000
 0K3  C    O3   P    122.06  3.000
 0K3  H4   C    H3   106.79  3.000
 0K3  H4   C    C1   110.02  3.000
 0K3  H3   C    C1   112.42  3.000
 0K3  H4   C    O3   110.40  3.000
 0K3  H3   C    O3   106.46  3.000
 0K3  C1   C    O3   110.64  3.000
 0K3  H5   C1   C2   118.97  3.000
 0K3  H5   C1   C    115.47  3.000
 0K3  C2   C1   C    125.48  3.000
 0K3  C4   C2   C3   115.41  3.000
 0K3  C3   C2   C1   121.20  3.000
 0K3  C4   C2   C1   123.34  3.000
 0K3  H8   C3   H7   106.37  3.000
 0K3  H8   C3   H6   108.32  3.000
 0K3  H7   C3   H6   107.96  3.000
 0K3  H8   C3   C2   110.62  3.000
 0K3  H7   C3   C2   110.80  3.000
 0K3  H6   C3   C2   112.52  3.000
 0K3  H10  C4   H9   106.15  3.000
 0K3  H10  C4   C5   108.88  3.000
 0K3  H9   C4   C5   109.03  3.000
 0K3  H10  C4   C2   110.86  3.000
 0K3  H9   C4   C2   109.62  3.000
 0K3  C5   C4   C2   112.10  3.000
 0K3  H12  C5   H11  105.73  3.000
 0K3  H12  C5   C6   111.64  3.000
 0K3  H11  C5   C6   109.10  3.000
 0K3  H12  C5   C4   109.95  3.000
 0K3  H11  C5   C4   108.05  3.000
 0K3  C6   C5   C4   112.10  3.000
 0K3  H13  C6   C7   117.74  3.000
 0K3  H13  C6   C5   114.64  3.000
 0K3  C7   C6   C5   127.61  3.000
 0K3  C9   C7   C8   115.00  3.000
 0K3  C9   C7   C6   123.71  3.000
 0K3  C8   C7   C6   121.18  3.000
 0K3  H16  C8   H15  106.33  3.000
 0K3  H16  C8   H14  107.74  3.000
 0K3  H15  C8   H14  108.25  3.000
 0K3  H16  C8   C7   110.88  3.000
 0K3  H15  C8   C7   111.06  3.000
 0K3  H14  C8   C7   112.32  3.000
 0K3  H18  C9   H17  106.21  3.000
 0K3  H18  C9   C10  109.38  3.000
 0K3  H17  C9   C10  109.46  3.000
 0K3  H18  C9   C7   109.57  3.000
 0K3  H17  C9   C7   111.64  3.000
 0K3  C10  C9   C7   110.47  3.000
 0K3  H20  C10  H19  105.55  3.000
 0K3  H20  C10  C11  109.53  3.000
 0K3  H19  C10  C11  110.69  3.000
 0K3  H20  C10  C9   107.83  3.000
 0K3  H19  C10  C9   108.85  3.000
 0K3  C11  C10  C9   114.01  3.000
 0K3  H21  C11  C12  118.22  3.000
 0K3  H21  C11  C10  115.73  3.000
 0K3  C12  C11  C10  126.04  3.000
 0K3  C14  C12  C13  115.76  3.000
 0K3  C13  C12  C11  121.54  3.000
 0K3  C14  C12  C11  122.63  3.000
 0K3  H24  C13  H23  106.31  3.000
 0K3  H24  C13  H22  108.11  3.000
 0K3  H23  C13  H22  108.00  3.000
 0K3  H24  C13  C12  111.00  3.000
 0K3  H23  C13  C12  111.02  3.000
 0K3  H22  C13  C12  112.16  3.000
 0K3  H26  C14  H25  106.04  3.000
 0K3  H26  C14  C15  108.74  3.000
 0K3  H25  C14  C15  109.16  3.000
 0K3  H26  C14  C12  111.00  3.000
 0K3  H25  C14  C12  109.96  3.000
 0K3  C15  C14  C12  111.76  3.000
 0K3  H28  C15  H27  105.68  3.000
 0K3  H28  C15  C16  109.40  3.000
 0K3  H27  C15  C16  110.72  3.000
 0K3  H28  C15  C14  108.86  3.000
 0K3  H27  C15  C14  108.77  3.000
 0K3  C16  C15  C14  113.12  3.000
 0K3  H29  C16  C17  118.31  3.000
 0K3  H29  C16  C15  116.11  3.000
 0K3  C17  C16  C15  125.57  3.000
 0K3  C18  C17  C39  115.55  3.000
 0K3  C18  C17  C16  122.67  3.000
 0K3  C39  C17  C16  121.76  3.000
 0K3  H32  C39  H31  106.37  3.000
 0K3  H32  C39  H30  108.12  3.000
 0K3  H31  C39  H30  107.84  3.000
 0K3  H32  C39  C17  111.04  3.000
 0K3  H31  C39  C17  111.07  3.000
 0K3  H30  C39  C17  112.16  3.000
 0K3  H34  C18  H33  105.79  3.000
 0K3  H34  C18  C19  108.92  3.000
 0K3  H33  C18  C19  108.71  3.000
 0K3  H34  C18  C17  110.65  3.000
 0K3  H33  C18  C17  109.46  3.000
 0K3  C19  C18  C17  113.04  3.000
 0K3  H36  C19  H35  105.73  3.000
 0K3  H36  C19  C20  111.49  3.000
 0K3  H35  C19  C20  109.63  3.000
 0K3  H36  C19  C18  109.60  3.000
 0K3  H35  C19  C18  108.55  3.000
 0K3  C20  C19  C18  111.64  3.000
 0K3  H37  C20  C21  117.62  3.000
 0K3  H37  C20  C19  115.09  3.000
 0K3  C21  C20  C19  127.28  3.000
 0K3  C23  C21  C22  116.68  3.000
 0K3  C22  C21  C20  120.52  3.000
 0K3  C23  C21  C20  122.80  3.000
 0K3  H40  C22  H39  106.18  3.000
 0K3  H40  C22  H38  107.96  3.000
 0K3  H39  C22  H38  107.81  3.000
 0K3  H40  C22  C21  111.83  3.000
 0K3  H39  C22  C21  111.18  3.000
 0K3  H38  C22  C21  111.62  3.000
 0K3  H42  C23  H41  105.77  3.000
 0K3  H42  C23  C24  109.30  3.000
 0K3  H41  C23  C24  107.97  3.000
 0K3  H42  C23  C21  109.67  3.000
 0K3  H41  C23  C21  109.66  3.000
 0K3  C24  C23  C21  114.11  3.000
 0K3  H44  C24  H43  105.67  3.000
 0K3  H44  C24  C25  110.77  3.000
 0K3  H43  C24  C25  108.30  3.000
 0K3  H44  C24  C23  108.72  3.000
 0K3  H43  C24  C23  108.53  3.000
 0K3  C25  C24  C23  114.46  3.000
 0K3  H45  C25  C26  117.07  3.000
 0K3  H45  C25  C24  115.52  3.000
 0K3  C26  C25  C24  127.32  3.000
 0K3  C28  C26  C27  114.76  3.000
 0K3  C28  C26  C25  124.20  3.000
 0K3  C27  C26  C25  120.99  3.000
 0K3  H48  C27  H47  106.20  3.000
 0K3  H48  C27  H46  107.84  3.000
 0K3  H47  C27  H46  107.81  3.000
 0K3  H48  C27  C26  111.25  3.000
 0K3  H47  C27  C26  111.11  3.000
 0K3  H46  C27  C26  112.36  3.000
 0K3  H50  C28  H49  106.24  3.000
 0K3  H50  C28  C29  108.39  3.000
 0K3  H49  C28  C29  108.64  3.000
 0K3  H50  C28  C26  109.07  3.000
 0K3  H49  C28  C26  111.27  3.000
 0K3  C29  C28  C26  112.97  3.000
 0K3  H52  C29  H51  106.28  3.000
 0K3  H52  C29  C30  109.49  3.000
 0K3  H51  C29  C30  111.94  3.000
 0K3  H52  C29  C28  107.69  3.000
 0K3  H51  C29  C28  109.66  3.000
 0K3  C30  C29  C28  111.56  3.000
 0K3  H53  C30  C31  117.04  3.000
 0K3  H53  C30  C29  114.12  3.000
 0K3  C31  C30  C29  128.77  3.000
 0K3  C33  C31  C32  116.45  3.000
 0K3  C32  C31  C30  119.85  3.000
 0K3  C33  C31  C30  123.70  3.000
 0K3  H56  C32  H55  106.58  3.000
 0K3  H56  C32  H54  108.40  3.000
 0K3  H55  C32  H54  107.54  3.000
 0K3  H56  C32  C31  111.67  3.000
 0K3  H55  C32  C31  110.77  3.000
 0K3  H54  C32  C31  111.66  3.000
 0K3  H58  C33  H57  105.79  3.000
 0K3  H58  C33  C34  107.64  3.000
 0K3  H57  C33  C34  108.47  3.000
 0K3  H58  C33  C31  110.29  3.000
 0K3  H57  C33  C31  108.84  3.000
 0K3  C34  C33  C31  115.37  3.000
 0K3  H60  C34  H59  106.34  3.000
 0K3  H60  C34  C35  110.92  3.000
 0K3  H59  C34  C35  109.29  3.000
 0K3  H60  C34  C33  108.99  3.000
 0K3  H59  C34  C33  106.93  3.000
 0K3  C35  C34  C33  114.02  3.000
 0K3  H61  C35  C36  117.35  3.000
 0K3  H61  C35  C34  115.09  3.000
 0K3  C36  C35  C34  127.56  3.000
 0K3  C37  C36  C38  114.07  3.000
 0K3  C38  C36  C35  121.26  3.000
 0K3  C37  C36  C35  124.67  3.000
 0K3  H64  C38  H63  106.09  3.000
 0K3  H64  C38  H62  108.29  3.000
 0K3  H63  C38  H62  107.78  3.000
 0K3  H64  C38  C36  111.77  3.000
 0K3  H63  C38  C36  109.95  3.000
 0K3  H62  C38  C36  112.66  3.000
 0K3  H67  C37  H66  106.87  3.000
 0K3  H67  C37  H65  107.74  3.000
 0K3  H66  C37  H65  107.78  3.000
 0K3  H67  C37  C36  110.22  3.000
 0K3  H66  C37  C36  110.41  3.000
 0K3  H65  C37  C36  113.57  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
 0K3  Var_01  C4   C2   C1   C       1.10   0.0  2
 0K3  Var_02  C8   C7   C6   C5    178.05   0.0  2
 0K3  Var_03  C14  C12  C11  C10    -1.22   0.0  2
 0K3  Var_04  C39  C17  C16  C15  -179.00   0.0  2
 0K3  Var_05  C23  C21  C20  C19     1.66   0.0  2
 0K3  Var_06  C27  C26  C25  C24   176.08   0.0  2
 0K3  Var_07  C33  C31  C30  C29     4.13   0.0  2
 0K3  Var_08  C37  C36  C35  C34     1.10   0.0  2
 0K3  Var_09  C1   C    O3   P    -109.85  30.0  1
 0K3  Var_10  C2   C1   C    O3   -124.87  30.0  1
 0K3  Var_11  C5   C4   C2   C1    -85.83  30.0  2
 0K3  Var_12  C6   C5   C4   C2    173.20  30.0  1
 0K3  Var_13  C7   C6   C5   C4    125.36  30.0  1
 0K3  Var_14  C10  C9   C7   C6     84.77  30.0  1
 0K3  Var_15  C11  C10  C9   C7    171.36  30.0  1
 0K3  Var_16  C12  C11  C10  C9   -139.78  30.0  3
 0K3  Var_17  C15  C14  C12  C11   -77.96  30.0  1
 0K3  Var_18  C16  C15  C14  C12   179.60  30.0  1
 0K3  Var_19  C17  C16  C15  C14   -96.57  30.0  2
 0K3  Var_20  C19  C18  C17  C16   -88.49  30.0  3
 0K3  Var_21  C20  C19  C18  C17   177.44  30.0  1
 0K3  Var_22  C21  C20  C19  C18   125.52  30.0  2
 0K3  Var_23  C24  C23  C21  C20    73.77  30.0  3
 0K3  Var_24  C25  C24  C23  C21    66.67  30.0  2
 0K3  Var_25  C26  C25  C24  C23   143.88  30.0  2
 0K3  Var_26  C29  C28  C26  C25    94.71  30.0  3
 0K3  Var_27  C30  C29  C28  C26   -68.58  30.0  1
 0K3  Var_28  C31  C30  C29  C28   117.06  30.0  3
 0K3  Var_29  C34  C33  C31  C30   -99.40  30.0  2
 0K3  Var_30  C35  C34  C33  C31   -66.06  30.0  2
 0K3  Var_31  C36  C35  C34  C33   141.96  30.0  3
 0K3  Var_32  H6   C3   C2   C1      1.77  30.0  3
 0K3  Var_33  H14  C8   C7   C6     -1.25  30.0  3
 0K3  Var_34  H22  C13  C12  C11     2.23  30.0  3
 0K3  Var_35  H30  C39  C17  C16     1.83  30.0  3
 0K3  Var_36  H38  C22  C21  C20    -0.36  30.0  3
 0K3  Var_37  H46  C27  C26  C25     5.47  30.0  3
 0K3  Var_38  H54  C32  C31  C30    -7.55  30.0  3
 0K3  Var_39  H65  C37  C36  C35    -1.36  30.0  3
 0K3  Var_40  H62  C38  C36  C35     0.92  30.0  3

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
 0K3  plan-1  C34  0.020
 0K3  plan-1  C35  0.020
 0K3  plan-1  C36  0.020
 0K3  plan-1  C38  0.020
 0K3  plan-1  C37  0.020
 0K3  plan-1  H61  0.020
 0K3  plan-2  C24  0.020
 0K3  plan-2  C25  0.020
 0K3  plan-2  C26  0.020
 0K3  plan-2  C27  0.020
 0K3  plan-2  C28  0.020
 0K3  plan-2  H45  0.020
 0K3  plan-3  C29  0.020
 0K3  plan-3  C30  0.020
 0K3  plan-3  C31  0.020
 0K3  plan-3  C32  0.020
 0K3  plan-3  C33  0.020
 0K3  plan-3  H53  0.020
 0K3  plan-4  C19  0.020
 0K3  plan-4  C20  0.020
 0K3  plan-4  C21  0.020
 0K3  plan-4  C22  0.020
 0K3  plan-4  C23  0.020
 0K3  plan-4  H37  0.020
 0K3  plan-5  C15  0.020
 0K3  plan-5  C16  0.020
 0K3  plan-5  C17  0.020
 0K3  plan-5  C39  0.020
 0K3  plan-5  C18  0.020
 0K3  plan-5  H29  0.020
 0K3  plan-6  C10  0.020
 0K3  plan-6  C11  0.020
 0K3  plan-6  C12  0.020
 0K3  plan-6  C13  0.020
 0K3  plan-6  C14  0.020
 0K3  plan-6  H21  0.020
 0K3  plan-7  C5   0.020
 0K3  plan-7  C6   0.020
 0K3  plan-7  C7   0.020
 0K3  plan-7  C8   0.020
 0K3  plan-7  C9   0.020
 0K3  plan-7  H13  0.020
 0K3  plan-8  C    0.020
 0K3  plan-8  C1   0.020
 0K3  plan-8  C2   0.020
 0K3  plan-8  C3   0.020
 0K3  plan-8  C4   0.020
 0K3  plan-8  H5   0.020

