# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 16:54:26 2022
#   Inital geometry file: a 221 line input string
#   Ligand name: 3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxatetratetracontan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 P4K  P4K  3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxatetratetracontan-1-ol  ligand  107  45  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P4K
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
 P4K  O1   O  OH1   0  -0.672   18.8556   1.6952  -1.1219
 P4K  C1   C  CH2   0  -0.185   17.7614   2.1960  -1.8556
 P4K  C2   C  CH2   0  -0.159   16.8710   1.0529  -2.2709
 P4K  O2   O  O2    0  -0.486   16.2941   0.4605  -1.1347
 P4K  C3   C  CH2   0  -0.168   15.5260  -0.6744  -1.4412
 P4K  C4   C  CH2   0  -0.169   14.9257  -1.2396  -0.1797
 P4K  O3   O  O2    0  -0.485   13.9844  -0.3362   0.3415
 P4K  C5   C  CH2   0  -0.169   13.3571  -0.8124   1.5046
 P4K  C6   C  CH2   0  -0.169   12.3361   0.1899   1.9772
 P4K  O4   O  O2    0  -0.485   11.3077   0.3026   1.0270
 P4K  C7   C  CH2   0  -0.170   10.3286   1.2416   1.3923
 P4K  C8   C  CH2   0  -0.168    9.3083   1.3634   0.2907
 P4K  O5   O  O2    0  -0.486    8.5938   0.1605   0.1619
 P4K  C9   C  CH2   0  -0.168    7.6724   0.1941  -0.8983
 P4K  C10  C  CH2   0  -0.170    6.8898  -1.0924  -0.9448
 P4K  O6   O  O2    0  -0.485    6.0678  -1.1934   0.1898
 P4K  C11  C  CH2   0  -0.169    5.2444  -2.3313   0.1628
 P4K  C12  C  CH2   0  -0.170    4.3417  -2.3361   1.3693
 P4K  O7   O  O2    0  -0.485    3.4674  -1.2385   1.3092
 P4K  C13  C  CH2   0  -0.170    2.5617  -1.2044   2.3823
 P4K  C14  C  CH2   0  -0.168    1.6981   0.0261   2.2772
 P4K  O8   O  O2    0  -0.486    0.8907  -0.0576   1.1306
 P4K  C15  C  CH2   0  -0.170    0.1349   1.1062   0.9108
 P4K  C16  C  CH2   0  -0.168   -0.6834   0.9529  -0.3453
 P4K  C17  C  CH2   0  -0.168   -2.4455  -0.2615  -1.2987
 P4K  C18  C  CH2   0  -0.169   -3.5315  -1.2564  -0.9790
 P4K  C19  C  CH2   0  -0.169   -5.4491  -1.5782   0.3285
 P4K  C20  C  CH2   0  -0.169   -6.4167  -0.8670   1.2394
 P4K  C21  C  CH2   0  -0.168   -8.0282   0.8288   1.3065
 P4K  C22  C  CH2   0  -0.171   -8.8205   1.7766   0.4432
 P4K  C23  C  CH2   0  -0.169  -10.4430   1.8690  -1.2392
 P4K  C24  C  CH2   0  -0.170  -11.2698   1.0215  -2.1714
 P4K  C25  C  CH2   0  -0.170  -13.0019  -0.5478  -2.2433
 P4K  C26  C  CH2   0  -0.170  -13.8832  -1.4186  -1.3854
 P4K  C27  C  CH2   0  -0.170  -15.6092  -1.3741   0.1904
 P4K  C28  C  CH2   0  -0.168  -16.4472  -0.4576   1.0445
 P4K  C29  C  CH2   0  -0.141  -18.1137   1.1867   0.9750
 P4K  C30  C  CH3   0  -0.690  -18.9592   2.0067   0.0262
 P4K  O10  O  O2    0  -0.486   -4.4406  -0.6866  -0.0725
 P4K  O11  O  O2    0  -0.486   -7.1303   0.0987   0.5106
 P4K  O12  O  O2    0  -0.485   -9.6367   1.0458  -0.4356
 P4K  O13  O  O2    0  -0.485  -12.1596   0.2278  -1.4293
 P4K  O14  O  O2    0  -0.485  -14.7376  -0.6173  -0.6100
 P4K  O15  O  O2    0  -0.486  -17.2823   0.3255   0.2319
 P4K  O9   O  O2    0  -0.486   -1.6689  -0.0289  -0.1516
 P4K  H1   H  HOH1  0   0.455   19.4189   2.4363  -0.8828
 P4K  H2   H  HCH2  0   0.200   17.1759   2.9191  -1.2729
 P4K  H3   H  HCH2  0   0.202   18.0819   2.7107  -2.7702
 P4K  H4   H  HCH2  0   0.204   16.0984   1.4451  -2.9472
 P4K  H5   H  HCH2  0   0.201   17.4523   0.3171  -2.8459
 P4K  H6   H  HCH2  0   0.203   14.7274  -0.4323  -2.1578
 P4K  H7   H  HCH2  0   0.207   16.1439  -1.4542  -1.9085
 P4K  H8   H  HCH2  0   0.207   14.4551  -2.2017  -0.4254
 P4K  H9   H  HCH2  0   0.204   15.7202  -1.4502   0.5511
 P4K  H10  H  HCH2  0   0.204   12.8740  -1.7834   1.3230
 P4K  H11  H  HCH2  0   0.207   14.0843  -0.9660   2.3142
 P4K  H12  H  HCH2  0   0.207   11.9473  -0.1505   2.9470
 P4K  H13  H  HCH2  0   0.204   12.8178   1.1628   2.1525
 P4K  H14  H  HCH2  0   0.205    9.8384   0.9569   2.3347
 P4K  H15  H  HCH2  0   0.207   10.7735   2.2336   1.5536
 P4K  H16  H  HCH2  0   0.208    8.6343   2.1973   0.5326
 P4K  H17  H  HCH2  0   0.204    9.8112   1.6265  -0.6514
 P4K  H18  H  HCH2  0   0.204    6.9834   1.0447  -0.7956
 P4K  H19  H  HCH2  0   0.207    8.1858   0.3161  -1.8624
 P4K  H20  H  HCH2  0   0.207    6.2905  -1.0903  -1.8661
 P4K  H21  H  HCH2  0   0.205    7.5758  -1.9490  -1.0148
 P4K  H22  H  HCH2  0   0.204    4.6401  -2.3556  -0.7556
 P4K  H23  H  HCH2  0   0.207    5.8399  -3.2551   0.1750
 P4K  H24  H  HCH2  0   0.207    3.7880  -3.2856   1.3770
 P4K  H25  H  HCH2  0   0.205    4.9414  -2.3121   2.2909
 P4K  H26  H  HCH2  0   0.205    1.9342  -2.1073   2.3968
 P4K  H27  H  HCH2  0   0.207    3.0894  -1.1701   3.3458
 P4K  H28  H  HCH2  0   0.207    1.0886   0.0980   3.1890
 P4K  H29  H  HCH2  0   0.204    2.3322   0.9239   2.2471
 P4K  H30  H  HCH2  0   0.204   -0.5268   1.3172   1.7636
 P4K  H31  H  HCH2  0   0.208    0.7877   1.9822   0.7912
 P4K  H32  H  HCH2  0   0.207   -1.1364   1.9261  -0.5805
 P4K  H33  H  HCH2  0   0.204   -0.0260   0.6969  -1.1889
 P4K  H34  H  HCH2  0   0.207   -1.8343  -0.6706  -2.1153
 P4K  H35  H  HCH2  0   0.204   -2.8923   0.6718  -1.6709
 P4K  H36  H  HCH2  0   0.208   -4.0312  -1.5364  -1.9169
 P4K  H37  H  HCH2  0   0.204   -3.0867  -2.1756  -0.5703
 P4K  H38  H  HCH2  0   0.207   -5.0278  -2.4338   0.8749
 P4K  H39  H  HCH2  0   0.204   -5.9852  -1.9877  -0.5401
 P4K  H40  H  HCH2  0   0.207   -7.0950  -1.6140   1.6750
 P4K  H41  H  HCH2  0   0.204   -5.8696  -0.4094   2.0768
 P4K  H42  H  HCH2  0   0.207   -7.4958   1.4185   2.0660
 P4K  H43  H  HCH2  0   0.204   -8.7124   0.1589   1.8472
 P4K  H44  H  HCH2  0   0.207   -9.4220   2.4161   1.1040
 P4K  H45  H  HCH2  0   0.205   -8.1406   2.4412  -0.1095
 P4K  H46  H  HCH2  0   0.207   -9.8322   2.5487  -1.8496
 P4K  H47  H  HCH2  0   0.205  -11.1005   2.4987  -0.6226
 P4K  H48  H  HCH2  0   0.207  -11.8103   1.6946  -2.8516
 P4K  H49  H  HCH2  0   0.205  -10.6129   0.3989  -2.7959
 P4K  H50  H  HCH2  0   0.207  -12.4200  -1.2038  -2.9056
 P4K  H51  H  HCH2  0   0.205  -13.6200   0.0907  -2.8909
 P4K  H52  H  HCH2  0   0.207  -14.4548  -2.0813  -2.0501
 P4K  H53  H  HCH2  0   0.204  -13.2650  -2.0661  -0.7463
 P4K  H54  H  HCH2  0   0.206  -15.0512  -2.0440   0.8596
 P4K  H55  H  HCH2  0   0.204  -16.2586  -2.0112  -0.4274
 P4K  H56  H  HCH2  0   0.204  -17.0344  -1.0808   1.7339
 P4K  H57  H  HCH2  0   0.203  -15.7956   0.1743   1.6654
 P4K  H58  H  HCH2  0   0.197  -17.5097   1.8503   1.6094
 P4K  H59  H  HCH2  0   0.196  -18.7592   0.6082   1.6507
 P4K  H60  H  HCH3  0   0.229  -18.3401   2.6228  -0.6266
 P4K  H61  H  HCH3  0   0.229  -19.5895   1.3706  -0.5959
 P4K  H62  H  HCH3  0   0.231  -19.6113   2.6709   0.5929

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
 P4K  O1   C1   single  1.409  0.020  1.409
 P4K  O4   C6   single  1.405  0.020  1.405
 P4K  O4   C7   single  1.405  0.020  1.405
 P4K  C5   C6   single  1.507  0.020  1.507
 P4K  C5   O3   single  1.405  0.020  1.405
 P4K  C1   C2   single  1.507  0.020  1.507
 P4K  C7   C8   single  1.507  0.020  1.507
 P4K  O3   C4   single  1.405  0.020  1.405
 P4K  C2   O2   single  1.405  0.020  1.405
 P4K  C4   C3   single  1.507  0.020  1.507
 P4K  O2   C3   single  1.404  0.020  1.404
 P4K  C8   O5   single  1.405  0.020  1.405
 P4K  O5   C9   single  1.405  0.020  1.405
 P4K  C9   C10  single  1.507  0.020  1.507
 P4K  C10  O6   single  1.405  0.020  1.405
 P4K  O6   C11  single  1.405  0.020  1.405
 P4K  C11  C12  single  1.507  0.020  1.507
 P4K  O7   C12  single  1.405  0.020  1.405
 P4K  O7   C13  single  1.405  0.020  1.405
 P4K  C13  C14  single  1.507  0.020  1.507
 P4K  C14  O8   single  1.405  0.020  1.405
 P4K  O8   C15  single  1.405  0.020  1.405
 P4K  C15  C16  single  1.507  0.020  1.507
 P4K  C16  O9   single  1.405  0.020  1.405
 P4K  O9   C17  single  1.405  0.020  1.405
 P4K  C17  C18  single  1.507  0.020  1.507
 P4K  C30  C29  single  1.512  0.020  1.512
 P4K  O15  C28  single  1.404  0.020  1.404
 P4K  O15  C29  single  1.409  0.020  1.409
 P4K  C28  C27  single  1.507  0.020  1.507
 P4K  C18  O10  single  1.405  0.020  1.405
 P4K  O10  C19  single  1.405  0.020  1.405
 P4K  C27  O14  single  1.405  0.020  1.405
 P4K  C19  C20  single  1.507  0.020  1.507
 P4K  C23  O12  single  1.405  0.020  1.405
 P4K  C23  C24  single  1.507  0.020  1.507
 P4K  C22  O12  single  1.405  0.020  1.405
 P4K  C22  C21  single  1.507  0.020  1.507
 P4K  O14  C26  single  1.405  0.020  1.405
 P4K  O13  C24  single  1.404  0.020  1.404
 P4K  O13  C25  single  1.405  0.020  1.405
 P4K  O11  C21  single  1.405  0.020  1.405
 P4K  O11  C20  single  1.405  0.020  1.405
 P4K  C26  C25  single  1.507  0.020  1.507
 P4K  O1   H1   single  0.850  0.020  0.980
 P4K  C1   H2   single  0.970  0.020  1.090
 P4K  C1   H3   single  0.970  0.020  1.090
 P4K  C2   H4   single  0.970  0.020  1.090
 P4K  C2   H5   single  0.970  0.020  1.090
 P4K  C3   H6   single  0.970  0.020  1.090
 P4K  C3   H7   single  0.970  0.020  1.090
 P4K  C4   H8   single  0.970  0.020  1.090
 P4K  C4   H9   single  0.970  0.020  1.090
 P4K  C5   H10  single  0.970  0.020  1.090
 P4K  C5   H11  single  0.970  0.020  1.090
 P4K  C6   H12  single  0.970  0.020  1.090
 P4K  C6   H13  single  0.970  0.020  1.090
 P4K  C7   H14  single  0.970  0.020  1.090
 P4K  C7   H15  single  0.970  0.020  1.090
 P4K  C8   H16  single  0.970  0.020  1.090
 P4K  C8   H17  single  0.970  0.020  1.090
 P4K  C9   H18  single  0.970  0.020  1.090
 P4K  C9   H19  single  0.970  0.020  1.090
 P4K  C10  H20  single  0.970  0.020  1.090
 P4K  C10  H21  single  0.970  0.020  1.090
 P4K  C11  H22  single  0.970  0.020  1.090
 P4K  C11  H23  single  0.970  0.020  1.090
 P4K  C12  H24  single  0.970  0.020  1.090
 P4K  C12  H25  single  0.970  0.020  1.090
 P4K  C13  H26  single  0.970  0.020  1.090
 P4K  C13  H27  single  0.970  0.020  1.090
 P4K  C14  H28  single  0.970  0.020  1.090
 P4K  C14  H29  single  0.970  0.020  1.090
 P4K  C15  H30  single  0.970  0.020  1.090
 P4K  C15  H31  single  0.970  0.020  1.090
 P4K  C16  H32  single  0.970  0.020  1.090
 P4K  C16  H33  single  0.970  0.020  1.090
 P4K  C17  H34  single  0.970  0.020  1.090
 P4K  C17  H35  single  0.970  0.020  1.090
 P4K  C18  H36  single  0.970  0.020  1.090
 P4K  C18  H37  single  0.970  0.020  1.090
 P4K  C19  H38  single  0.970  0.020  1.090
 P4K  C19  H39  single  0.970  0.020  1.090
 P4K  C20  H40  single  0.970  0.020  1.090
 P4K  C20  H41  single  0.970  0.020  1.090
 P4K  C21  H42  single  0.970  0.020  1.090
 P4K  C21  H43  single  0.970  0.020  1.090
 P4K  C22  H44  single  0.970  0.020  1.090
 P4K  C22  H45  single  0.970  0.020  1.090
 P4K  C23  H46  single  0.970  0.020  1.090
 P4K  C23  H47  single  0.970  0.020  1.090
 P4K  C24  H48  single  0.970  0.020  1.090
 P4K  C24  H49  single  0.970  0.020  1.090
 P4K  C25  H50  single  0.970  0.020  1.090
 P4K  C25  H51  single  0.970  0.020  1.090
 P4K  C26  H52  single  0.970  0.020  1.090
 P4K  C26  H53  single  0.970  0.020  1.090
 P4K  C27  H54  single  0.970  0.020  1.090
 P4K  C27  H55  single  0.970  0.020  1.090
 P4K  C28  H56  single  0.970  0.020  1.090
 P4K  C28  H57  single  0.970  0.020  1.090
 P4K  C29  H58  single  0.970  0.020  1.090
 P4K  C29  H59  single  0.970  0.020  1.090
 P4K  C30  H60  single  0.970  0.020  1.090
 P4K  C30  H61  single  0.970  0.020  1.090
 P4K  C30  H62  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
 P4K  H1   O1   C1   108.09  3.000
 P4K  H3   C1   H2   106.81  3.000
 P4K  H3   C1   C2   107.38  3.000
 P4K  H2   C1   C2   109.31  3.000
 P4K  H3   C1   O1   111.95  3.000
 P4K  H2   C1   O1   111.82  3.000
 P4K  C2   C1   O1   109.43  3.000
 P4K  H5   C2   H4   106.76  3.000
 P4K  H5   C2   O2   110.96  3.000
 P4K  H4   C2   O2   111.06  3.000
 P4K  H5   C2   C1   109.83  3.000
 P4K  H4   C2   C1   108.31  3.000
 P4K  O2   C2   C1   109.84  3.000
 P4K  C3   O2   C2   112.88  3.000
 P4K  H7   C3   H6   106.70  3.000
 P4K  H7   C3   C4   108.28  3.000
 P4K  H6   C3   C4   109.80  3.000
 P4K  H7   C3   O2   111.02  3.000
 P4K  H6   C3   O2   111.19  3.000
 P4K  C4   C3   O2   109.77  3.000
 P4K  H9   C4   H8   106.87  3.000
 P4K  H9   C4   O3   111.14  3.000
 P4K  H8   C4   O3   111.04  3.000
 P4K  H9   C4   C3   109.89  3.000
 P4K  H8   C4   C3   108.17  3.000
 P4K  O3   C4   C3   109.65  3.000
 P4K  C5   O3   C4   112.86  3.000
 P4K  H11  C5   H10  106.79  3.000
 P4K  H11  C5   C6   108.08  3.000
 P4K  H10  C5   C6   109.96  3.000
 P4K  H11  C5   O3   111.21  3.000
 P4K  H10  C5   O3   111.03  3.000
 P4K  C6   C5   O3   109.68  3.000
 P4K  H13  C6   H12  106.76  3.000
 P4K  H13  C6   O4   110.95  3.000
 P4K  H12  C6   O4   111.28  3.000
 P4K  H13  C6   C5   109.97  3.000
 P4K  H12  C6   C5   108.09  3.000
 P4K  O4   C6   C5   109.71  3.000
 P4K  C7   O4   C6   112.82  3.000
 P4K  H15  C7   H14  106.76  3.000
 P4K  H15  C7   C8   107.97  3.000
 P4K  H14  C7   C8   110.22  3.000
 P4K  H15  C7   O4   111.06  3.000
 P4K  H14  C7   O4   111.12  3.000
 P4K  C8   C7   O4   109.63  3.000
 P4K  H17  C8   H16  106.71  3.000
 P4K  H17  C8   O5   111.02  3.000
 P4K  H16  C8   O5   110.98  3.000
 P4K  H17  C8   C7   109.63  3.000
 P4K  H16  C8   C7   108.40  3.000
 P4K  O5   C8   C7   110.01  3.000
 P4K  C9   O5   C8   112.46  3.000
 P4K  H19  C9   H18  106.79  3.000
 P4K  H19  C9   C10  108.08  3.000
 P4K  H18  C9   C10  109.75  3.000
 P4K  H19  C9   O5   110.99  3.000
 P4K  H18  C9   O5   111.04  3.000
 P4K  C10  C9   O5   110.09  3.000
 P4K  H21  C10  H20  106.75  3.000
 P4K  H21  C10  O6   111.13  3.000
 P4K  H20  C10  O6   110.98  3.000
 P4K  H21  C10  C9   110.07  3.000
 P4K  H20  C10  C9   107.91  3.000
 P4K  O6   C10  C9   109.91  3.000
 P4K  C11  O6   C10  112.69  3.000
 P4K  H23  C11  H22  106.76  3.000
 P4K  H23  C11  C12  108.25  3.000
 P4K  H22  C11  C12  109.84  3.000
 P4K  H23  C11  O6   111.28  3.000
 P4K  H22  C11  O6   110.85  3.000
 P4K  C12  C11  O6   109.78  3.000
 P4K  H25  C12  H24  106.72  3.000
 P4K  H25  C12  O7   110.99  3.000
 P4K  H24  C12  O7   111.22  3.000
 P4K  H25  C12  C11  110.13  3.000
 P4K  H24  C12  C11  108.07  3.000
 P4K  O7   C12  C11  109.64  3.000
 P4K  C13  O7   C12  112.81  3.000
 P4K  H27  C13  H26  106.74  3.000
 P4K  H27  C13  C14  108.11  3.000
 P4K  H26  C13  C14  110.14  3.000
 P4K  H27  C13  O7   111.16  3.000
 P4K  H26  C13  O7   110.98  3.000
 P4K  C14  C13  O7   109.64  3.000
 P4K  H29  C14  H28  106.80  3.000
 P4K  H29  C14  O8   110.96  3.000
 P4K  H28  C14  O8   111.24  3.000
 P4K  H29  C14  C13  109.76  3.000
 P4K  H28  C14  C13  108.26  3.000
 P4K  O8   C14  C13  109.74  3.000
 P4K  C15  O8   C14  112.80  3.000
 P4K  H31  C15  H30  106.79  3.000
 P4K  H31  C15  C16  108.23  3.000
 P4K  H30  C15  C16  109.82  3.000
 P4K  H31  C15  O8   110.96  3.000
 P4K  H30  C15  O8   111.18  3.000
 P4K  C16  C15  O8   109.77  3.000
 P4K  H33  C16  H32  106.76  3.000
 P4K  H33  C16  O9   111.25  3.000
 P4K  H32  C16  O9   111.06  3.000
 P4K  H33  C16  C15  109.78  3.000
 P4K  H32  C16  C15  108.19  3.000
 P4K  O9   C16  C15  109.71  3.000
 P4K  H35  C17  H34  106.88  3.000
 P4K  H35  C17  O9   111.13  3.000
 P4K  H34  C17  O9   111.16  3.000
 P4K  H35  C17  C18  109.83  3.000
 P4K  H34  C17  C18  108.22  3.000
 P4K  O9   C17  C18  109.54  3.000
 P4K  H37  C18  H36  106.74  3.000
 P4K  H37  C18  O10  111.17  3.000
 P4K  H36  C18  O10  111.09  3.000
 P4K  H37  C18  C17  109.82  3.000
 P4K  H36  C18  C17  108.34  3.000
 P4K  O10  C18  C17  109.60  3.000
 P4K  H39  C19  H38  106.84  3.000
 P4K  H39  C19  O10  111.15  3.000
 P4K  H38  C19  O10  111.15  3.000
 P4K  H39  C19  C20  109.88  3.000
 P4K  H38  C19  C20  108.24  3.000
 P4K  O10  C19  C20  109.51  3.000
 P4K  H41  C20  H40  106.74  3.000
 P4K  H41  C20  O11  111.20  3.000
 P4K  H40  C20  O11  111.06  3.000
 P4K  H41  C20  C19  109.71  3.000
 P4K  H40  C20  C19  108.36  3.000
 P4K  O11  C20  C19  109.69  3.000
 P4K  H43  C21  H42  106.77  3.000
 P4K  H43  C21  O11  111.08  3.000
 P4K  H42  C21  O11  111.15  3.000
 P4K  H43  C21  C22  109.74  3.000
 P4K  H42  C21  C22  108.24  3.000
 P4K  O11  C21  C22  109.78  3.000
 P4K  H45  C22  H44  106.80  3.000
 P4K  H45  C22  O12  111.05  3.000
 P4K  H44  C22  O12  111.16  3.000
 P4K  H45  C22  C21  110.06  3.000
 P4K  H44  C22  C21  108.01  3.000
 P4K  O12  C22  C21  109.67  3.000
 P4K  H47  C23  H46  106.84  3.000
 P4K  H47  C23  O12  110.98  3.000
 P4K  H46  C23  O12  111.17  3.000
 P4K  H47  C23  C24  109.93  3.000
 P4K  H46  C23  C24  108.01  3.000
 P4K  O12  C23  C24  109.82  3.000
 P4K  H49  C24  H48  106.80  3.000
 P4K  H49  C24  O13  111.01  3.000
 P4K  H48  C24  O13  111.20  3.000
 P4K  H49  C24  C23  110.00  3.000
 P4K  H48  C24  C23  107.95  3.000
 P4K  O13  C24  C23  109.79  3.000
 P4K  H51  C25  H50  106.81  3.000
 P4K  H51  C25  O13  110.96  3.000
 P4K  H50  C25  O13  111.18  3.000
 P4K  H51  C25  C26  110.00  3.000
 P4K  H50  C25  C26  107.93  3.000
 P4K  O13  C25  C26  109.87  3.000
 P4K  H53  C26  H52  106.78  3.000
 P4K  H53  C26  O14  110.91  3.000
 P4K  H52  C26  O14  111.20  3.000
 P4K  H53  C26  C25  110.01  3.000
 P4K  H52  C26  C25  107.96  3.000
 P4K  O14  C26  C25  109.90  3.000
 P4K  H55  C27  H54  106.79  3.000
 P4K  H55  C27  O14  111.00  3.000
 P4K  H54  C27  O14  111.12  3.000
 P4K  H55  C27  C28  110.01  3.000
 P4K  H54  C27  C28  107.94  3.000
 P4K  O14  C27  C28  109.89  3.000
 P4K  H57  C28  H56  106.75  3.000
 P4K  H57  C28  O15  111.02  3.000
 P4K  H56  C28  O15  111.19  3.000
 P4K  H57  C28  C27  109.87  3.000
 P4K  H56  C28  C27  107.91  3.000
 P4K  O15  C28  C27  109.99  3.000
 P4K  H59  C29  H58  106.61  3.000
 P4K  H59  C29  O15  110.43  3.000
 P4K  H58  C29  O15  110.44  3.000
 P4K  H59  C29  C30  110.05  3.000
 P4K  H58  C29  C30  110.01  3.000
 P4K  O15  C29  C30  109.29  3.000
 P4K  H62  C30  H61  107.84  3.000
 P4K  H62  C30  H60  107.85  3.000
 P4K  H61  C30  H60  108.44  3.000
 P4K  H62  C30  C29  109.79  3.000
 P4K  H61  C30  C29  111.40  3.000
 P4K  H60  C30  C29  111.38  3.000
 P4K  C19  O10  C18  113.04  3.000
 P4K  C21  O11  C20  112.84  3.000
 P4K  C23  O12  C22  112.74  3.000
 P4K  C25  O13  C24  112.69  3.000
 P4K  C27  O14  C26  112.62  3.000
 P4K  C29  O15  C28  112.74  3.000
 P4K  C17  O9   C16  113.02  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
 P4K  Var_01  O2   C2   C1   O1     65.71  30.0  3
 P4K  Var_02  C4   C3   O2   C2   -179.16  30.0  3
 P4K  Var_03  O3   C4   C3   O2     66.89  30.0  2
 P4K  Var_04  C6   C5   O3   C4   -178.29  30.0  1
 P4K  Var_05  O4   C6   C5   O3     65.04  30.0  3
 P4K  Var_06  C8   C7   O4   C6    176.69  30.0  3
 P4K  Var_07  O5   C8   C7   O4     66.23  30.0  3
 P4K  Var_08  C10  C9   O5   C8   -177.18  30.0  3
 P4K  Var_09  O6   C10  C9   O5     67.05  30.0  3
 P4K  Var_10  C12  C11  O6   C10  -177.00  30.0  3
 P4K  Var_11  O7   C12  C11  O6     64.53  30.0  3
 P4K  Var_12  C14  C13  O7   C12   177.76  30.0  3
 P4K  Var_13  O8   C14  C13  O7     65.48  30.0  3
 P4K  Var_14  C16  C15  O8   C14   178.96  30.0  3
 P4K  Var_15  O9   C16  C15  O8     67.62  30.0  3
 P4K  Var_16  C18  C17  O9   C16  -176.26  30.0  3
 P4K  Var_17  C20  C19  O10  C18  -177.06  30.0  3
 P4K  Var_18  C22  C21  O11  C20  -176.20  30.0  3
 P4K  Var_19  C24  C23  O12  C22   178.95  30.0  2
 P4K  Var_20  C26  C25  O13  C24   177.41  30.0  3
 P4K  Var_21  C28  C27  O14  C26   177.19  30.0  2
 P4K  Var_22  C30  C29  O15  C28   179.04  30.0  3
 P4K  Var_23  O9   C17  C18  O10    66.88  30.0  2
 P4K  Var_24  O11  C20  C19  O10    68.01  30.0  3
 P4K  Var_25  O12  C22  C21  O11    65.50  30.0  2
 P4K  Var_26  O13  C24  C23  O12    64.24  30.0  3
 P4K  Var_27  O14  C26  C25  O13    64.14  30.0  2
 P4K  Var_28  O15  C28  C27  O14    64.70  30.0  1
 P4K  Var_29  H36  C18  O10  C19    63.33  30.0  2
 P4K  Var_30  H40  C20  O11  C21    61.88  30.0  3
 P4K  Var_31  H44  C22  O12  C23    58.39  30.0  2
 P4K  Var_32  H48  C24  O13  C25    58.08  30.0  3
 P4K  Var_33  H52  C26  O14  C27    59.10  30.0  3
 P4K  Var_34  H56  C28  O15  C29    59.28  30.0  3
 P4K  Var_35  H60  C30  C29  O15   -61.02  30.0  3

