# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 15:24:58 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: octacosan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
#
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
 O8N  O8N  'octacosan-1-ol           '  ligand  87  29  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_O8N
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
 O8N  C28  C  CH3   0  -0.662  -17.8716   0.4235   0.0045
 O8N  C27  C  CH2   0  -0.419  -16.6144  -0.4356  -0.0102
 O8N  C26  C  CH2   0  -0.406  -15.3355   0.3931   0.0036
 O8N  C25  C  CH2   0  -0.412  -14.0666  -0.4503  -0.0107
 O8N  C24  C  CH2   0  -0.412  -12.7917   0.3842   0.0028
 O8N  C23  C  CH2   0  -0.412  -11.5200  -0.4551  -0.0110
 O8N  C22  C  CH2   0  -0.412  -10.2475   0.3831   0.0020
 O8N  C21  C  CH2   0  -0.412   -8.9737  -0.4529  -0.0129
 O8N  C20  C  CH2   0  -0.412   -7.7030   0.3880   0.0012
 O8N  C19  C  CH2   0  -0.412   -6.4276  -0.4456  -0.0136
 O8N  C18  C  CH2   0  -0.412   -5.1582   0.3973   0.0001
 O8N  C17  C  CH2   0  -0.412   -3.8819  -0.4349  -0.0122
 O8N  C16  C  CH2   0  -0.412   -2.6132   0.4090   0.0022
 O8N  C15  C  CH2   0  -0.412   -1.3366  -0.4227  -0.0131
 O8N  C14  C  CH2   0  -0.412   -0.0678   0.4211   0.0026
 O8N  C13  C  CH2   0  -0.412    1.2085  -0.4112  -0.0115
 O8N  C12  C  CH2   0  -0.412    2.4779   0.4316  -0.0011
 O8N  C11  C  CH2   0  -0.412    3.7532  -0.4022  -0.0127
 O8N  C10  C  CH2   0  -0.412    5.0241   0.4385  -0.0030
 O8N  C9   C  CH2   0  -0.412    6.2976  -0.3980  -0.0148
 O8N  C8   C  CH2   0  -0.412    7.5705   0.4395  -0.0038
 O8N  C7   C  CH2   0  -0.412    8.8416  -0.4005  -0.0182
 O8N  C6   C  CH2   0  -0.412   10.1170   0.4331  -0.0024
 O8N  C5   C  CH2   0  -0.412   11.3851  -0.4118  -0.0147
 O8N  C4   C  CH2   0  -0.410   12.6632   0.4175  -0.0029
 O8N  C3   C  CH2   0  -0.424   13.9259  -0.4352  -0.0140
 O8N  C2   C  CH2   0  -0.454   15.2063   0.3910  -0.0038
 O8N  C1   C  CH2   0  -0.138   16.4445  -0.4836  -0.0140
 O8N  O    O  OH1   0  -0.676   17.5949   0.3358  -0.0052
 O8N  H1   H  HCH3  0   0.225  -18.7771  -0.1842  -0.0052
 O8N  H2   H  HCH3  0   0.215  -17.9059   1.0533   0.8957
 O8N  H3   H  HCH3  0   0.215  -17.9068   1.0826  -0.8651
 O8N  H4   H  HCH2  0   0.210  -16.6189  -1.1084   0.8531
 O8N  H5   H  HCH2  0   0.210  -16.6188  -1.0791  -0.8956
 O8N  H6   H  HCH2  0   0.205  -15.3325   1.0674  -0.8605
 O8N  H7   H  HCH2  0   0.205  -15.3324   1.0384   0.8896
 O8N  H8   H  HCH2  0   0.206  -14.0686  -1.1244   0.8534
 O8N  H9   H  HCH2  0   0.206  -14.0690  -1.0950  -0.8970
 O8N  H10  H  HCH2  0   0.206  -12.7906   1.0579  -0.8616
 O8N  H11  H  HCH2  0   0.206  -12.7904   1.0296   0.8886
 O8N  H12  H  HCH2  0   0.206  -11.5199  -1.1285   0.8536
 O8N  H13  H  HCH2  0   0.206  -11.5205  -1.1004  -0.8969
 O8N  H14  H  HCH2  0   0.206  -10.2485   1.0572  -0.8621
 O8N  H15  H  HCH2  0   0.206  -10.2475   1.0281   0.8881
 O8N  H16  H  HCH2  0   0.206   -8.9720  -1.1273   0.8509
 O8N  H17  H  HCH2  0   0.206   -8.9727  -1.0972  -0.8995
 O8N  H18  H  HCH2  0   0.206   -7.7051   1.0627  -0.8624
 O8N  H19  H  HCH2  0   0.206   -7.7045   1.0323   0.8878
 O8N  H20  H  HCH2  0   0.206   -6.4246  -1.1197   0.8505
 O8N  H21  H  HCH2  0   0.206   -6.4257  -1.0905  -0.8998
 O8N  H22  H  HCH2  0   0.206   -5.1606   1.0704  -0.8648
 O8N  H23  H  HCH2  0   0.206   -5.1618   1.0432   0.8855
 O8N  H24  H  HCH2  0   0.206   -3.8793  -1.1081   0.8525
 O8N  H25  H  HCH2  0   0.206   -3.8781  -1.0805  -0.8979
 O8N  H26  H  HCH2  0   0.206   -2.6168   1.0838  -0.8613
 O8N  H27  H  HCH2  0   0.206   -2.6160   1.0530   0.8891
 O8N  H28  H  HCH2  0   0.206   -1.3332  -1.0982   0.8499
 O8N  H29  H  HCH2  0   0.206   -1.3332  -1.0661  -0.9003
 O8N  H30  H  HCH2  0   0.206   -0.0702   1.0964  -0.8606
 O8N  H31  H  HCH2  0   0.206   -0.0711   1.0647   0.8897
 O8N  H32  H  HCH2  0   0.206    1.2124  -1.0833   0.8542
 O8N  H33  H  HCH2  0   0.206    1.2099  -1.0583  -0.8961
 O8N  H34  H  HCH2  0   0.206    2.4752   1.1024  -0.8678
 O8N  H35  H  HCH2  0   0.206    2.4760   1.0796   0.8828
 O8N  H36  H  HCH2  0   0.206    3.7557  -1.0727   0.8542
 O8N  H37  H  HCH2  0   0.206    3.7544  -1.0509  -0.8961
 O8N  H38  H  HCH2  0   0.206    5.0222   1.1089  -0.8699
 O8N  H39  H  HCH2  0   0.206    5.0237   1.0869   0.8806
 O8N  H40  H  HCH2  0   0.206    6.2983  -1.0693   0.8516
 O8N  H41  H  HCH2  0   0.206    6.2977  -1.0459  -0.8987
 O8N  H42  H  HCH2  0   0.206    7.5699   1.1120  -0.8692
 O8N  H43  H  HCH2  0   0.206    7.5722   1.0859   0.8813
 O8N  H44  H  HCH2  0   0.206    8.8391  -1.0757   0.8451
 O8N  H45  H  HCH2  0   0.206    8.8404  -1.0444  -0.9052
 O8N  H46  H  HCH2  0   0.206   10.1213   1.1069  -0.8666
 O8N  H47  H  HCH2  0   0.206   10.1188   1.0776   0.8840
 O8N  H48  H  HCH2  0   0.207   11.3809  -1.0835   0.8512
 O8N  H49  H  HCH2  0   0.207   11.3811  -1.0590  -0.8991
 O8N  H50  H  HCH2  0   0.208   12.6697   1.0881  -0.8693
 O8N  H51  H  HCH2  0   0.208   12.6692   1.0644   0.8816
 O8N  H52  H  HCH2  0   0.211   13.9160  -1.1051   0.8529
 O8N  H53  H  HCH2  0   0.211   13.9160  -1.0828  -0.8978
 O8N  H54  H  HCH2  0   0.217   15.2214   1.0542  -0.8749
 O8N  H55  H  HCH2  0   0.217   15.2210   1.0333   0.8829
 O8N  H56  H  HCH2  0   0.186   16.4216  -1.1497   0.8592
 O8N  H57  H  HCH2  0   0.186   16.4210  -1.1295  -0.9024
 O8N  H58  H  HOH1  0   0.451   18.3688  -0.2340  -0.0152

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
 O8N  C27  C26  single  1.524  0.020  1.524
 O8N  C27  C28  single  1.523  0.020  1.523
 O8N  C26  C25  single  1.524  0.020  1.524
 O8N  C25  C24  single  1.524  0.020  1.524
 O8N  C24  C23  single  1.524  0.020  1.524
 O8N  C23  C22  single  1.524  0.020  1.524
 O8N  C22  C21  single  1.524  0.020  1.524
 O8N  C20  C21  single  1.524  0.020  1.524
 O8N  C20  C19  single  1.524  0.020  1.524
 O8N  C17  C18  single  1.524  0.020  1.524
 O8N  C17  C16  single  1.524  0.020  1.524
 O8N  C18  C19  single  1.524  0.020  1.524
 O8N  C16  C15  single  1.524  0.020  1.524
 O8N  C15  C14  single  1.524  0.020  1.524
 O8N  C14  C13  single  1.524  0.020  1.524
 O8N  C8   C7   single  1.524  0.020  1.524
 O8N  C8   C9   single  1.524  0.020  1.524
 O8N  C10  C9   single  1.524  0.020  1.524
 O8N  C10  C11  single  1.524  0.020  1.524
 O8N  C7   C6   single  1.524  0.020  1.524
 O8N  C13  C12  single  1.524  0.020  1.524
 O8N  C12  C11  single  1.524  0.020  1.524
 O8N  C6   C5   single  1.524  0.020  1.524
 O8N  C5   C4   single  1.524  0.020  1.524
 O8N  C4   C3   single  1.524  0.020  1.524
 O8N  C3   C2   single  1.524  0.020  1.524
 O8N  C2   C1   single  1.516  0.020  1.516
 O8N  O    C1   single  1.412  0.020  1.412
 O8N  C28  H1   single  0.970  0.020  1.090
 O8N  C28  H2   single  0.970  0.020  1.090
 O8N  C28  H3   single  0.970  0.020  1.090
 O8N  C27  H4   single  0.970  0.020  1.090
 O8N  C27  H5   single  0.970  0.020  1.090
 O8N  C26  H6   single  0.970  0.020  1.090
 O8N  C26  H7   single  0.970  0.020  1.090
 O8N  C25  H8   single  0.970  0.020  1.090
 O8N  C25  H9   single  0.970  0.020  1.090
 O8N  C24  H10  single  0.970  0.020  1.090
 O8N  C24  H11  single  0.970  0.020  1.090
 O8N  C23  H12  single  0.970  0.020  1.090
 O8N  C23  H13  single  0.970  0.020  1.090
 O8N  C22  H14  single  0.970  0.020  1.090
 O8N  C22  H15  single  0.970  0.020  1.090
 O8N  C21  H16  single  0.970  0.020  1.090
 O8N  C21  H17  single  0.970  0.020  1.090
 O8N  C20  H18  single  0.970  0.020  1.090
 O8N  C20  H19  single  0.970  0.020  1.090
 O8N  C19  H20  single  0.970  0.020  1.090
 O8N  C19  H21  single  0.970  0.020  1.090
 O8N  C18  H22  single  0.970  0.020  1.090
 O8N  C18  H23  single  0.970  0.020  1.090
 O8N  C17  H24  single  0.970  0.020  1.090
 O8N  C17  H25  single  0.970  0.020  1.090
 O8N  C16  H26  single  0.970  0.020  1.090
 O8N  C16  H27  single  0.970  0.020  1.090
 O8N  C15  H28  single  0.970  0.020  1.090
 O8N  C15  H29  single  0.970  0.020  1.090
 O8N  C14  H30  single  0.970  0.020  1.090
 O8N  C14  H31  single  0.970  0.020  1.090
 O8N  C13  H32  single  0.970  0.020  1.090
 O8N  C13  H33  single  0.970  0.020  1.090
 O8N  C12  H34  single  0.970  0.020  1.090
 O8N  C12  H35  single  0.970  0.020  1.090
 O8N  C11  H36  single  0.970  0.020  1.090
 O8N  C11  H37  single  0.970  0.020  1.090
 O8N  C10  H38  single  0.970  0.020  1.090
 O8N  C10  H39  single  0.970  0.020  1.090
 O8N  C9   H40  single  0.970  0.020  1.090
 O8N  C9   H41  single  0.970  0.020  1.090
 O8N  C8   H42  single  0.970  0.020  1.090
 O8N  C8   H43  single  0.970  0.020  1.090
 O8N  C7   H44  single  0.970  0.020  1.090
 O8N  C7   H45  single  0.970  0.020  1.090
 O8N  C6   H46  single  0.970  0.020  1.090
 O8N  C6   H47  single  0.970  0.020  1.090
 O8N  C5   H48  single  0.970  0.020  1.090
 O8N  C5   H49  single  0.970  0.020  1.090
 O8N  C4   H50  single  0.970  0.020  1.090
 O8N  C4   H51  single  0.970  0.020  1.090
 O8N  C3   H52  single  0.970  0.020  1.090
 O8N  C3   H53  single  0.970  0.020  1.090
 O8N  C2   H54  single  0.970  0.020  1.090
 O8N  C2   H55  single  0.970  0.020  1.090
 O8N  C1   H56  single  0.970  0.020  1.090
 O8N  C1   H57  single  0.970  0.020  1.090
 O8N  O    H58  single  0.850  0.020  0.980

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
 O8N  H3   C28  H2   107.52  3.000
 O8N  H3   C28  H1   107.61  3.000
 O8N  H2   C28  H1   107.61  3.000
 O8N  H3   C28  C27  111.07  3.000
 O8N  H2   C28  C27  111.06  3.000
 O8N  H1   C28  C27  111.78  3.000
 O8N  H5   C27  H4   106.06  3.000
 O8N  H5   C27  C26  109.29  3.000
 O8N  H4   C27  C26  109.30  3.000
 O8N  H5   C27  C28  109.65  3.000
 O8N  H4   C27  C28  109.62  3.000
 O8N  C26  C27  C28  112.70  3.000
 O8N  H7   C26  H6   105.97  3.000
 O8N  H7   C26  C25  109.34  3.000
 O8N  H6   C26  C25  109.32  3.000
 O8N  H7   C26  C27  109.25  3.000
 O8N  H6   C26  C27  109.24  3.000
 O8N  C25  C26  C27  113.44  3.000
 O8N  H9   C25  H8   106.01  3.000
 O8N  H9   C25  C24  109.34  3.000
 O8N  H8   C25  C24  109.35  3.000
 O8N  H9   C25  C26  109.35  3.000
 O8N  H8   C25  C26  109.36  3.000
 O8N  C24  C25  C26  113.17  3.000
 O8N  H11  C24  H10  105.99  3.000
 O8N  H11  C24  C23  109.31  3.000
 O8N  H10  C24  C23  109.30  3.000
 O8N  H11  C24  C25  109.31  3.000
 O8N  H10  C24  C25  109.30  3.000
 O8N  C23  C24  C25  113.36  3.000
 O8N  H13  C23  H12  106.01  3.000
 O8N  H13  C23  C22  109.34  3.000
 O8N  H12  C23  C22  109.34  3.000
 O8N  H13  C23  C24  109.34  3.000
 O8N  H12  C23  C24  109.35  3.000
 O8N  C22  C23  C24  113.20  3.000
 O8N  H15  C22  H14  105.99  3.000
 O8N  H15  C22  C21  109.32  3.000
 O8N  H14  C22  C21  109.30  3.000
 O8N  H15  C22  C23  109.31  3.000
 O8N  H14  C22  C23  109.32  3.000
 O8N  C21  C22  C23  113.34  3.000
 O8N  H17  C21  H16  106.01  3.000
 O8N  H17  C21  C20  109.34  3.000
 O8N  H16  C21  C20  109.33  3.000
 O8N  H17  C21  C22  109.34  3.000
 O8N  H16  C21  C22  109.34  3.000
 O8N  C20  C21  C22  113.22  3.000
 O8N  H19  C20  H18  105.99  3.000
 O8N  H19  C20  C19  109.31  3.000
 O8N  H18  C20  C19  109.32  3.000
 O8N  H19  C20  C21  109.31  3.000
 O8N  H18  C20  C21  109.32  3.000
 O8N  C19  C20  C21  113.33  3.000
 O8N  H21  C19  H20  106.00  3.000
 O8N  H21  C19  C18  109.34  3.000
 O8N  H20  C19  C18  109.32  3.000
 O8N  H21  C19  C20  109.35  3.000
 O8N  H20  C19  C20  109.34  3.000
 O8N  C18  C19  C20  113.24  3.000
 O8N  H23  C18  H22  106.00  3.000
 O8N  H23  C18  C17  109.33  3.000
 O8N  H22  C18  C17  109.32  3.000
 O8N  H23  C18  C19  109.30  3.000
 O8N  H22  C18  C19  109.32  3.000
 O8N  C17  C18  C19  113.30  3.000
 O8N  H25  C17  H24  106.00  3.000
 O8N  H25  C17  C16  109.33  3.000
 O8N  H24  C17  C16  109.31  3.000
 O8N  H25  C17  C18  109.34  3.000
 O8N  H24  C17  C18  109.34  3.000
 O8N  C16  C17  C18  113.26  3.000
 O8N  H27  C16  H26  106.01  3.000
 O8N  H27  C16  C15  109.33  3.000
 O8N  H26  C16  C15  109.33  3.000
 O8N  H27  C16  C17  109.32  3.000
 O8N  H26  C16  C17  109.31  3.000
 O8N  C15  C16  C17  113.28  3.000
 O8N  H29  C15  H28  106.00  3.000
 O8N  H29  C15  C14  109.32  3.000
 O8N  H28  C15  C14  109.31  3.000
 O8N  H29  C15  C16  109.34  3.000
 O8N  H28  C15  C16  109.34  3.000
 O8N  C14  C15  C16  113.28  3.000
 O8N  H31  C14  H30  106.00  3.000
 O8N  H31  C14  C13  109.32  3.000
 O8N  H30  C14  C13  109.34  3.000
 O8N  H31  C14  C15  109.33  3.000
 O8N  H30  C14  C15  109.34  3.000
 O8N  C13  C14  C15  113.26  3.000
 O8N  H33  C13  H32  105.99  3.000
 O8N  H33  C13  C12  109.33  3.000
 O8N  H32  C13  C12  109.32  3.000
 O8N  H33  C13  C14  109.33  3.000
 O8N  H32  C13  C14  109.31  3.000
 O8N  C12  C13  C14  113.30  3.000
 O8N  H35  C12  H34  106.01  3.000
 O8N  H35  C12  C11  109.34  3.000
 O8N  H34  C12  C11  109.33  3.000
 O8N  H35  C12  C13  109.34  3.000
 O8N  H34  C12  C13  109.33  3.000
 O8N  C11  C12  C13  113.23  3.000
 O8N  H37  C11  H36  105.99  3.000
 O8N  H37  C11  C10  109.31  3.000
 O8N  H36  C11  C10  109.31  3.000
 O8N  H37  C11  C12  109.32  3.000
 O8N  H36  C11  C12  109.31  3.000
 O8N  C10  C11  C12  113.33  3.000
 O8N  H39  C10  H38  106.01  3.000
 O8N  H39  C10  C9   109.35  3.000
 O8N  H38  C10  C9   109.34  3.000
 O8N  H39  C10  C11  109.34  3.000
 O8N  H38  C10  C11  109.33  3.000
 O8N  C9   C10  C11  113.21  3.000
 O8N  H41  C9   H40  105.99  3.000
 O8N  H41  C9   C8   109.31  3.000
 O8N  H40  C9   C8   109.30  3.000
 O8N  H41  C9   C10  109.32  3.000
 O8N  H40  C9   C10  109.31  3.000
 O8N  C8   C9   C10  113.35  3.000
 O8N  H43  C8   H42  106.01  3.000
 O8N  H43  C8   C7   109.36  3.000
 O8N  H42  C8   C7   109.34  3.000
 O8N  H43  C8   C9   109.35  3.000
 O8N  H42  C8   C9   109.34  3.000
 O8N  C7   C8   C9   113.19  3.000
 O8N  H45  C7   H44  105.99  3.000
 O8N  H45  C7   C6   109.31  3.000
 O8N  H44  C7   C6   109.32  3.000
 O8N  H45  C7   C8   109.31  3.000
 O8N  H44  C7   C8   109.29  3.000
 O8N  C6   C7   C8   113.37  3.000
 O8N  H47  C6   H46  106.03  3.000
 O8N  H47  C6   C5   109.34  3.000
 O8N  H46  C6   C5   109.35  3.000
 O8N  H47  C6   C7   109.36  3.000
 O8N  H46  C6   C7   109.36  3.000
 O8N  C5   C6   C7   113.15  3.000
 O8N  H49  C5   H48  106.00  3.000
 O8N  H49  C5   C4   109.31  3.000
 O8N  H48  C5   C4   109.31  3.000
 O8N  H49  C5   C6   109.33  3.000
 O8N  H48  C5   C6   109.29  3.000
 O8N  C4   C5   C6   113.35  3.000
 O8N  H51  C4   H50  106.07  3.000
 O8N  H51  C4   C3   109.37  3.000
 O8N  H50  C4   C3   109.37  3.000
 O8N  H51  C4   C5   109.40  3.000
 O8N  H50  C4   C5   109.39  3.000
 O8N  C3   C4   C5   112.99  3.000
 O8N  H53  C3   H52  106.07  3.000
 O8N  H53  C3   C2   109.48  3.000
 O8N  H52  C3   C2   109.50  3.000
 O8N  H53  C3   C4   109.22  3.000
 O8N  H52  C3   C4   109.20  3.000
 O8N  C2   C3   C4   113.13  3.000
 O8N  H55  C2   H54  106.78  3.000
 O8N  H55  C2   C1   109.45  3.000
 O8N  H54  C2   C1   109.44  3.000
 O8N  H55  C2   C3   109.56  3.000
 O8N  H54  C2   C3   109.55  3.000
 O8N  C1   C2   C3   111.93  3.000
 O8N  H57  C1   H56  106.61  3.000
 O8N  H57  C1   O    111.32  3.000
 O8N  H56  C1   O    111.33  3.000
 O8N  H57  C1   C2   109.10  3.000
 O8N  H56  C1   C2   109.11  3.000
 O8N  O    C1   C2   109.30  3.000
 O8N  H58  O    C1   108.17  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
 O8N  Var_01  C25  C26  C27  C28   179.99  30.0  3
 O8N  Var_02  C24  C25  C26  C27   179.98  30.0  3
 O8N  Var_03  C23  C24  C25  C26   179.98  30.0  3
 O8N  Var_04  C22  C23  C24  C25   179.98  30.0  3
 O8N  Var_05  C21  C22  C23  C24  -179.95  30.0  3
 O8N  Var_06  C20  C21  C22  C23  -179.96  30.0  3
 O8N  Var_07  C19  C20  C21  C22   180.00  30.0  1
 O8N  Var_08  C18  C19  C20  C21   179.98  30.0  3
 O8N  Var_09  C17  C18  C19  C20   179.90  30.0  1
 O8N  Var_10  C16  C17  C18  C19  -179.97  30.0  1
 O8N  Var_11  C15  C16  C17  C18  -179.88  30.0  3
 O8N  Var_12  C14  C15  C16  C17  -179.95  30.0  3
 O8N  Var_13  C13  C14  C15  C16   179.95  30.0  3
 O8N  Var_14  C12  C13  C14  C15   179.79  30.0  3
 O8N  Var_15  C11  C12  C13  C14   179.90  30.0  3
 O8N  Var_16  C10  C11  C12  C13   179.97  30.0  3
 O8N  Var_17  C9   C10  C11  C12  -179.99  30.0  1
 O8N  Var_18  C8   C9   C10  C11  -179.94  30.0  3
 O8N  Var_19  C7   C8   C9   C10  -179.89  30.0  1
 O8N  Var_20  C6   C7   C8   C9   -179.80  30.0  3
 O8N  Var_21  C5   C6   C7   C8    179.91  30.0  3
 O8N  Var_22  C4   C5   C6   C7    179.84  30.0  3
 O8N  Var_23  C3   C4   C5   C6    179.95  30.0  3
 O8N  Var_24  C2   C3   C4   C5    179.94  30.0  3
 O8N  Var_25  C1   C2   C3   C4    179.95  30.0  3
 O8N  Var_26  O    C1   C2   C3    179.94  30.0  3
 O8N  Var_27  H1   C28  C27  C26  -179.98  30.0  3

