# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 10:01:28 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: (1~{R},3~{S},5~{E},7~{S},11~{R},13~{E},15~{E},17~{E},19~{E},21~{R},23~{S},24~{R},25~{S})-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C\C=C\C=C\C=C\C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1)C[C@H](O)[C@H]2C
#
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
 81E  81E  "(1R,3S,5E,7S,11R,13E,15E,17E,19E,21R,23S,24R,25S)-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one"
  ligand  75  35  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_81E
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
 81E  O    O  O     0  -0.457  46.4325  -20.7050   8.4312
 81E  C    C  C     0   0.587  47.1828  -20.0044   9.0674
 81E  C1   C  CH2   0  -0.580  46.8492  -19.4825  10.4457
 81E  C2   C  CH1   0  -0.014  47.4258  -18.1189  10.8278
 81E  O2   O  OH1   0  -0.662  48.7870  -18.2953  11.1685
 81E  C3   C  C1    0  -0.245  46.6687  -17.5346  11.9850
 81E  C4   C  C1    0  -0.193  46.0464  -16.3608  11.9456
 81E  C5   C  CH2   0  -0.504  45.2714  -15.7657  13.0762
 81E  C6   C  CH1   0   0.058  45.7321  -14.3596  13.4533
 81E  O3   O  OH1   0  -0.688  47.1003  -14.4257  13.7977
 81E  C7   C  CH2   0  -0.485  44.8598  -13.8217  14.5886
 81E  C8   C  CT    0   0.487  45.1287  -12.3776  15.0200
 81E  O4   O  OH1   0  -0.685  46.4834  -12.2138  15.4224
 81E  O5   O  O2    0  -0.507  44.9475  -11.5741  13.9013
 81E  C13  C  CH1   0   0.068  45.0422  -10.1635  14.0871
 81E  C11  C  CH1   0  -0.287  44.0331   -9.6667  15.1300
 81E  C12  C  CH3   0  -0.671  44.1951   -8.1719  15.3909
 81E  C10  C  CH1   0   0.090  44.2406  -10.4634  16.4165
 81E  O7   O  OH1   0  -0.668  43.2523  -10.0778  17.3479
 81E  C9   C  CH2   0  -0.518  44.1732  -11.9590  16.1369
 81E  C14  C  CH2   0  -0.495  44.8528   -9.5564  12.7024
 81E  C15  C  CH1   0  -0.020  46.1354   -9.4340  11.8701
 81E  O6   O  OH1   0  -0.666  47.0476   -8.5246  12.4600
 81E  C16  C  C1    0  -0.213  46.8625  -10.7313  11.7136
 81E  C17  C  C1    0  -0.250  46.9228  -11.4214  10.5701
 81E  C18  C  C1    0  -0.250  47.6159  -12.6822  10.4365
 81E  C19  C  C1    0  -0.253  47.6912  -13.3822   9.2887
 81E  C20  C  C1    0  -0.256  48.4030  -14.6273   9.1623
 81E  C21  C  C1    0  -0.253  48.4436  -15.3678   8.0379
 81E  C22  C  C1    0  -0.219  49.1466  -16.6262   7.9507
 81E  C23  C  C1    0  -0.231  49.0819  -17.4653   6.9105
 81E  C24  C  CH2   0  -0.508  49.7417  -18.8064   6.8927
 81E  C25  C  CH1   0   0.021  48.7875  -19.9297   7.2984
 81E  O1   O  O2    0  -0.440  48.3730  -19.6222   8.6404
 81E  C26  C  CH3   0  -0.676  49.4513  -21.2922   7.2523
 81E  H1   H  HCH2  0   0.276  45.7612  -19.4461  10.5088
 81E  H2   H  HCH2  0   0.278  47.1685  -20.2292  11.1818
 81E  H3   H  HCH1  0   0.226  47.3208  -17.4383   9.9716
 81E  H4   H  HOH1  0   0.448  49.1455  -17.4286  11.3857
 81E  H5   H  H     0   0.238  46.6534  -18.1239  12.9005
 81E  H6   H  H     0   0.235  46.0765  -15.7794  11.0250
 81E  H7   H  HCH2  0   0.241  44.2170  -15.7012  12.7879
 81E  H8   H  HCH2  0   0.234  45.3200  -16.4181  13.9536
 81E  H9   H  HCH1  0   0.197  45.5934  -13.7161  12.5719
 81E  H10  H  HOH1  0   0.444  47.3117  -13.6064  14.2639
 81E  H11  H  HCH2  0   0.238  43.8123  -13.8964  14.2847
 81E  H12  H  HCH2  0   0.236  44.9694  -14.4669  15.4673
 81E  H13  H  HOH1  0   0.459  46.6017  -12.5713  16.3104
 81E  H14  H  HCH1  0   0.212  46.0431   -9.9050  14.4588
 81E  H15  H  HCH1  0   0.226  43.0191   -9.8671  14.7581
 81E  H16  H  HCH3  0   0.243  43.5305   -7.8393  16.1861
 81E  H17  H  HCH3  0   0.218  45.2191   -7.9413  15.6945
 81E  H18  H  HCH3  0   0.233  43.9666   -7.5717  14.5111
 81E  H19  H  HCH1  0   0.194  45.2410  -10.2143  16.8018
 81E  H20  H  HOH1  0   0.447  43.4586  -10.4874  18.1939
 81E  H21  H  HCH2  0   0.241  43.1531  -12.2135  15.8348
 81E  H22  H  HCH2  0   0.246  44.3871  -12.5320  17.0457
 81E  H23  H  HCH2  0   0.249  44.4230   -8.5545  12.7830
 81E  H24  H  HCH2  0   0.243  44.1186  -10.1475  12.1489
 81E  H25  H  HCH1  0   0.222  45.8332   -9.0837  10.8724
 81E  H26  H  HOH1  0   0.448  46.5828   -7.6973  12.6245
 81E  H27  H  H     0   0.245  47.3554  -11.1271  12.5976
 81E  H28  H  H     0   0.243  46.4360  -11.0277   9.6808
 81E  H29  H  H     0   0.243  48.1001  -13.0757  11.3271
 81E  H30  H  H     0   0.246  47.1936  -12.9999   8.4007
 81E  H31  H  H     0   0.248  48.9312  -14.9849  10.0438
 81E  H32  H  H     0   0.246  47.9042  -15.0299   7.1564
 81E  H33  H  H     0   0.238  49.7368  -16.9124   8.8178
 81E  H34  H  H     0   0.244  48.4732  -17.2003   6.0499
 81E  H35  H  HCH2  0   0.251  50.1103  -19.0379   5.8904
 81E  H36  H  HCH2  0   0.247  50.6075  -18.8180   7.5612
 81E  H37  H  HCH1  0   0.242  47.9138  -19.9193   6.6412
 81E  H38  H  HCH3  0   0.244  48.7626  -22.0846   7.5429
 81E  H39  H  HCH3  0   0.238  49.7891  -21.5018   6.2372
 81E  H40  H  HCH3  0   0.232  50.3205  -21.3269   7.9106

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
 81E  C23  C24  single  1.495  0.020  1.495
 81E  C23  C22  double  1.338  0.020  1.338
 81E  C24  C25  single  1.529  0.020  1.529
 81E  C26  C25  single  1.516  0.020  1.516
 81E  C25  O1   single  1.438  0.020  1.438
 81E  C22  C21  single  1.444  0.020  1.444
 81E  C21  C20  double  1.347  0.020  1.347
 81E  O    C    double  1.208  0.020  1.208
 81E  O1   C    single  1.321  0.020  1.321
 81E  C    C1   single  1.511  0.020  1.511
 81E  C20  C19  single  1.440  0.020  1.440
 81E  C19  C18  double  1.347  0.020  1.347
 81E  C1   C2   single  1.529  0.020  1.529
 81E  C18  C17  single  1.445  0.020  1.445
 81E  C17  C16  double  1.337  0.020  1.337
 81E  C2   O2   single  1.414  0.020  1.414
 81E  C2   C3   single  1.501  0.020  1.501
 81E  C16  C15  single  1.495  0.020  1.495
 81E  C15  C14  single  1.534  0.020  1.534
 81E  C15  O6   single  1.417  0.020  1.417
 81E  C3   C4   double  1.329  0.020  1.329
 81E  C4   C5   single  1.494  0.020  1.494
 81E  C14  C13  single  1.524  0.020  1.524
 81E  C5   C6   single  1.527  0.020  1.527
 81E  C6   O3   single  1.412  0.020  1.412
 81E  C6   C7   single  1.529  0.020  1.529
 81E  O5   C13  single  1.426  0.020  1.426
 81E  O5   C8   single  1.389  0.020  1.389
 81E  C13  C11  single  1.534  0.020  1.534
 81E  C7   C8   single  1.531  0.020  1.531
 81E  C11  C12  single  1.526  0.020  1.526
 81E  C11  C10  single  1.527  0.020  1.527
 81E  C8   O4   single  1.423  0.020  1.423
 81E  C8   C9   single  1.528  0.020  1.528
 81E  C9   C10  single  1.523  0.020  1.523
 81E  C10  O7   single  1.412  0.020  1.412
 81E  C1   H1   single  0.970  0.020  1.090
 81E  C1   H2   single  0.970  0.020  1.090
 81E  C2   H3   single  0.970  0.020  1.090
 81E  O2   H4   single  0.850  0.020  0.980
 81E  C3   H5   single  0.930  0.020  1.080
 81E  C4   H6   single  0.930  0.020  1.080
 81E  C5   H7   single  0.970  0.020  1.090
 81E  C5   H8   single  0.970  0.020  1.090
 81E  C6   H9   single  0.970  0.020  1.090
 81E  O3   H10  single  0.850  0.020  0.980
 81E  C7   H11  single  0.970  0.020  1.090
 81E  C7   H12  single  0.970  0.020  1.090
 81E  O4   H13  single  0.850  0.020  0.980
 81E  C13  H14  single  0.970  0.020  1.090
 81E  C11  H15  single  0.970  0.020  1.090
 81E  C12  H16  single  0.970  0.020  1.090
 81E  C12  H17  single  0.970  0.020  1.090
 81E  C12  H18  single  0.970  0.020  1.090
 81E  C10  H19  single  0.970  0.020  1.090
 81E  O7   H20  single  0.850  0.020  0.980
 81E  C9   H21  single  0.970  0.020  1.090
 81E  C9   H22  single  0.970  0.020  1.090
 81E  C14  H23  single  0.970  0.020  1.090
 81E  C14  H24  single  0.970  0.020  1.090
 81E  C15  H25  single  0.970  0.020  1.090
 81E  O6   H26  single  0.850  0.020  0.980
 81E  C16  H27  single  0.930  0.020  1.080
 81E  C17  H28  single  0.930  0.020  1.080
 81E  C18  H29  single  0.930  0.020  1.080
 81E  C19  H30  single  0.930  0.020  1.080
 81E  C20  H31  single  0.930  0.020  1.080
 81E  C21  H32  single  0.930  0.020  1.080
 81E  C22  H33  single  0.930  0.020  1.080
 81E  C23  H34  single  0.930  0.020  1.080
 81E  C24  H35  single  0.970  0.020  1.090
 81E  C24  H36  single  0.970  0.020  1.090
 81E  C25  H37  single  0.970  0.020  1.090
 81E  C26  H38  single  0.970  0.020  1.090
 81E  C26  H39  single  0.970  0.020  1.090
 81E  C26  H40  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
 81E  O1   C    C1   113.20  3.000
 81E  C1   C    O    122.94  3.000
 81E  O1   C    O    123.87  3.000
 81E  H2   C1   H1   105.93  3.000
 81E  H2   C1   C2   109.26  3.000
 81E  H1   C1   C2   109.39  3.000
 81E  H2   C1   C    108.24  3.000
 81E  H1   C1   C    106.53  3.000
 81E  C2   C1   C    116.92  3.000
 81E  H3   C2   C3   108.15  3.000
 81E  H3   C2   O2   110.91  3.000
 81E  C3   C2   O2   110.38  3.000
 81E  H3   C2   C1   108.76  3.000
 81E  C3   C2   C1   110.46  3.000
 81E  O2   C2   C1   108.17  3.000
 81E  H4   O2   C2   107.49  3.000
 81E  H5   C3   C4   119.75  3.000
 81E  H5   C3   C2   116.40  3.000
 81E  C4   C3   C2   123.85  3.000
 81E  H6   C4   C5   116.18  3.000
 81E  H6   C4   C3   118.91  3.000
 81E  C5   C4   C3   124.90  3.000
 81E  H8   C5   H7   106.79  3.000
 81E  H8   C5   C6   109.73  3.000
 81E  H7   C5   C6   107.53  3.000
 81E  H8   C5   C4   110.25  3.000
 81E  H7   C5   C4   108.88  3.000
 81E  C6   C5   C4   113.40  3.000
 81E  H9   C6   C7   108.49  3.000
 81E  H9   C6   O3   110.17  3.000
 81E  C7   C6   O3   112.82  3.000
 81E  H9   C6   C5   107.63  3.000
 81E  C7   C6   C5   109.58  3.000
 81E  O3   C6   C5   108.02  3.000
 81E  H10  O3   C6   106.86  3.000
 81E  H12  C7   H11  106.18  3.000
 81E  H12  C7   C8   108.18  3.000
 81E  H11  C7   C8   108.13  3.000
 81E  H12  C7   C6   109.34  3.000
 81E  H11  C7   C6   108.42  3.000
 81E  C8   C7   C6   116.15  3.000
 81E  C9   C8   O5   110.40  3.000
 81E  C9   C8   O4   110.92  3.000
 81E  O5   C8   O4   106.58  3.000
 81E  C9   C8   C7   110.76  3.000
 81E  O4   C8   C7   110.83  3.000
 81E  O5   C8   C7   107.20  3.000
 81E  H13  O4   C8   109.55  3.000
 81E  C13  O5   C8   117.30  3.000
 81E  H14  C13  C14  109.09  3.000
 81E  H14  C13  C11  107.05  3.000
 81E  C14  C13  C11  114.02  3.000
 81E  H14  C13  O5   109.72  3.000
 81E  C11  C13  O5   111.43  3.000
 81E  C14  C13  O5   105.51  3.000
 81E  H15  C11  C10  108.39  3.000
 81E  H15  C11  C12  109.54  3.000
 81E  C10  C11  C12  110.64  3.000
 81E  H15  C11  C13  108.54  3.000
 81E  C10  C11  C13  108.32  3.000
 81E  C12  C11  C13  111.33  3.000
 81E  H18  C12  H17  107.74  3.000
 81E  H18  C12  H16  107.07  3.000
 81E  H17  C12  H16  107.74  3.000
 81E  H18  C12  C11  112.30  3.000
 81E  H17  C12  C11  110.72  3.000
 81E  H16  C12  C11  111.07  3.000
 81E  H19  C10  C9   109.07  3.000
 81E  H19  C10  O7   110.09  3.000
 81E  C9   C10  O7   111.00  3.000
 81E  H19  C10  C11  107.48  3.000
 81E  O7   C10  C11  108.55  3.000
 81E  C9   C10  C11  110.58  3.000
 81E  H20  O7   C10  108.29  3.000
 81E  H22  C9   H21  106.83  3.000
 81E  H22  C9   C10  110.66  3.000
 81E  H21  C9   C10  108.69  3.000
 81E  H22  C9   C8   109.93  3.000
 81E  H21  C9   C8   108.51  3.000
 81E  C10  C9   C8   112.06  3.000
 81E  H24  C14  H23  105.59  3.000
 81E  H24  C14  C15  109.28  3.000
 81E  H23  C14  C15  107.20  3.000
 81E  H24  C14  C13  109.16  3.000
 81E  H23  C14  C13  110.31  3.000
 81E  C15  C14  C13  114.90  3.000
 81E  H25  C15  C16  108.36  3.000
 81E  H25  C15  O6   110.50  3.000
 81E  C16  C15  O6   106.70  3.000
 81E  H25  C15  C14  106.73  3.000
 81E  O6   C15  C14  111.33  3.000
 81E  C16  C15  C14  113.21  3.000
 81E  H26  O6   C15  108.16  3.000
 81E  H27  C16  C17  119.16  3.000
 81E  H27  C16  C15  116.83  3.000
 81E  C17  C16  C15  124.01  3.000
 81E  H28  C17  C18  117.07  3.000
 81E  H28  C17  C16  119.49  3.000
 81E  C18  C17  C16  123.45  3.000
 81E  H29  C18  C19  119.03  3.000
 81E  H29  C18  C17  116.97  3.000
 81E  C19  C18  C17  124.00  3.000
 81E  H30  C19  C20  117.29  3.000
 81E  H30  C19  C18  119.20  3.000
 81E  C20  C19  C18  123.51  3.000
 81E  H31  C20  C21  118.75  3.000
 81E  H31  C20  C19  116.94  3.000
 81E  C21  C20  C19  124.31  3.000
 81E  H32  C21  C22  117.60  3.000
 81E  H32  C21  C20  119.41  3.000
 81E  C22  C21  C20  122.96  3.000
 81E  H33  C22  C23  118.76  3.000
 81E  H33  C22  C21  116.46  3.000
 81E  C23  C22  C21  124.74  3.000
 81E  H34  C23  C24  117.16  3.000
 81E  H34  C23  C22  119.32  3.000
 81E  C24  C23  C22  123.41  3.000
 81E  H36  C24  H35  106.94  3.000
 81E  H36  C24  C25  108.91  3.000
 81E  H35  C24  C25  107.35  3.000
 81E  H36  C24  C23  110.59  3.000
 81E  H35  C24  C23  110.48  3.000
 81E  C25  C24  C23  112.37  3.000
 81E  H37  C25  C26  109.89  3.000
 81E  H37  C25  O1   109.19  3.000
 81E  C26  C25  O1   110.29  3.000
 81E  H37  C25  C24  109.41  3.000
 81E  O1   C25  C24  105.69  3.000
 81E  C26  C25  C24  112.26  3.000
 81E  C25  O1   C    119.98  3.000
 81E  H40  C26  H39  107.99  3.000
 81E  H40  C26  H38  108.64  3.000
 81E  H39  C26  H38  107.73  3.000
 81E  H40  C26  C25  111.05  3.000
 81E  H39  C26  C25  109.67  3.000
 81E  H38  C26  C25  111.64  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
 81E  Var_01  C5   C4   C3   C2    179.14   0.0  0
 81E  Var_02  C18  C17  C16  C15  -179.24   0.0  0
 81E  Var_03  C20  C19  C18  C17   178.97   0.0  0
 81E  Var_04  C22  C21  C20  C19  -178.80   0.0  0
 81E  Var_05  C24  C23  C22  C21  -175.34   0.0  0
 81E  Var_06  C25  O1   C    C1   -174.14  30.0  1
 81E  Var_07  O1   C    C1   C2     31.97  30.0  1
 81E  Var_08  C6   C5   C4   C3    125.53  30.0  1
 81E  Var_09  C19  C18  C17  C16  -179.55  30.0  1
 81E  Var_10  C21  C20  C19  C18   177.17  30.0  1
 81E  Var_11  C23  C22  C21  C20   171.69  30.0  1
 81E  Var_12  C25  C24  C23  C22    95.59  30.0  1
 81E  Var_13  C25  O1   C    O       6.20  30.0  1
 81E  Var_14  C2   C1   C    O    -148.37  30.0  1
 81E  Var_15  H6   C4   C3   C2      0.20   0.0  0
 81E  Var_16  H5   C3   C4   C5     -1.50   0.0  0
 81E  Var_17  H28  C17  C16  C15     1.12   0.0  0
 81E  Var_18  H30  C19  C18  C17    -1.01   0.0  0
 81E  Var_19  H27  C16  C17  C18    -0.04   0.0  0
 81E  Var_20  H32  C21  C20  C19    -0.60   0.0  0
 81E  Var_21  H29  C18  C19  C20    -1.07   0.0  0
 81E  Var_22  H34  C23  C22  C21     0.79   0.0  0
 81E  Var_23  H31  C20  C21  C22     0.66   0.0  0
 81E  Var_24  H33  C22  C23  C24     2.25   0.0  0
 81E  Var_25  H7   C5   C4   C3   -114.80  30.0  1
 81E  Var_26  H8   C5   C4   C3      2.05  30.0  1
 81E  Var_27  H6   C4   C5   C6    -55.51  30.0  1
 81E  Var_28  H29  C18  C17  C16     0.49  30.0  1
 81E  Var_29  H31  C20  C19  C18    -2.30  30.0  1
 81E  Var_30  H28  C17  C18  C19     0.10  30.0  1
 81E  Var_31  H33  C22  C21  C20    -5.95  30.0  1
 81E  Var_32  H30  C19  C20  C21    -2.85  30.0  1
 81E  Var_33  H35  C24  C23  C22  -144.55  30.0  1
 81E  Var_34  H36  C24  C23  C22   -26.35  30.0  1
 81E  Var_35  H32  C21  C22  C23    -6.53  30.0  1
 81E  Var_36  H34  C23  C24  C25   -80.62  30.0  1
 81E  Var_37  H1   C1   C    O1    154.59  30.0  1
 81E  Var_38  H2   C1   C    O1    -91.87  30.0  1
 81E  Var_39  H1   C1   C    O     -25.75  30.0  1
 81E  Var_40  H2   C1   C    O      87.79  30.0  1
 81E  Var_41  H6   C4   C3   H5    179.57   0.0  0
 81E  Var_42  H28  C17  C16  H27  -179.67   0.0  0
 81E  Var_43  H30  C19  C18  H29   178.95   0.0  0
 81E  Var_44  H32  C21  C20  H31   178.86   0.0  0
 81E  Var_45  H34  C23  C22  H33   178.38   0.0  0

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
 81E  chir_01  C2   C1   O2   C3   positiv
 81E  chir_02  C6   O3   C5   C7   negativ
 81E  chir_03  C8   O5   C7   C9   positiv
 81E  chir_04  C13  O5   C14  C11  negativ
 81E  chir_05  C11  C13  C12  C10  positiv
 81E  chir_06  C10  O7   C11  C9   positiv
 81E  chir_07  C15  O6   C16  C14  negativ
 81E  chir_08  C25  C24  C26  O1   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
 81E  plan-1  C21  0.020
 81E  plan-1  C22  0.020
 81E  plan-1  C23  0.020
 81E  plan-1  C24  0.020
 81E  plan-1  H33  0.020
 81E  plan-1  H34  0.020
 81E  plan-2  C19  0.020
 81E  plan-2  C20  0.020
 81E  plan-2  C21  0.020
 81E  plan-2  C22  0.020
 81E  plan-2  H31  0.020
 81E  plan-2  H32  0.020
 81E  plan-3  O    0.020
 81E  plan-3  C    0.020
 81E  plan-3  C1   0.020
 81E  plan-3  O1   0.020
 81E  plan-4  C17  0.020
 81E  plan-4  C18  0.020
 81E  plan-4  C19  0.020
 81E  plan-4  C20  0.020
 81E  plan-4  H29  0.020
 81E  plan-4  H30  0.020
 81E  plan-5  C15  0.020
 81E  plan-5  C16  0.020
 81E  plan-5  C17  0.020
 81E  plan-5  C18  0.020
 81E  plan-5  H27  0.020
 81E  plan-5  H28  0.020
 81E  plan-6  C2   0.020
 81E  plan-6  C3   0.020
 81E  plan-6  C4   0.020
 81E  plan-6  C5   0.020
 81E  plan-6  H5   0.020
 81E  plan-6  H6   0.020

