# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:16:20 2021
#   Inital geometry file: a 174 line input string
#   Ligand name: ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(Oc3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC)c(OC)c3)ccnc2c1
#
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
 O3E  O3E  ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide  ligand  68  40  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_O3E
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
 O3E  C1   C  CR6   0   0.392    7.1120  -3.3119  14.8774
 O3E  C2   C  CR16  0  -0.326    7.4747  -2.1311  15.5728
 O3E  C3   C  CR16  0  -0.278    6.5395  -1.4183  16.2621
 O3E  C7   C  CR16  0  -0.154    3.0176   1.7747  17.8876
 O3E  C8   C  CR6   0   0.173    1.8506   2.0906  19.8370
 O3E  C9   C  CH2   0  -0.683    0.8549   2.8897  20.6182
 O3E  C10  C  C     0   0.559   -0.4190   2.0971  20.8543
 O3E  C11  C  CR6   0   0.392   -2.3757   2.0643  22.3822
 O3E  C12  C  CR16  0  -0.316   -2.9657   0.8629  21.9887
 O3E  C13  C  CR16  0  -0.314   -4.2023   0.5089  22.5018
 O3E  C14  C  CR66  0   0.194   -4.8709   1.3257  23.4064
 O3E  C15  C  CR6   0   0.262   -6.5418   1.5459  24.9293
 O3E  C16  C  CR6   0   0.134   -5.0910   3.4290  24.7020
 O3E  C19  C  CR66  0   0.110   -4.2803   2.5288  23.7994
 O3E  C20  C  CR16  0  -0.428   -3.0482   2.8883  23.2894
 O3E  C21  C  CSP   0   0.093   -7.7334   1.1263  25.5926
 O3E  C22  C  CSP   0   0.056   -8.7441   0.7894  26.1537
 O3E  C24  C  CR6   0   0.352    2.4389   0.9542  20.4229
 O3E  C27  C  CR16  0  -0.426    2.8867  -1.6404  16.9679
 O3E  C30  C  CR16  0  -0.447    5.8094  -3.7492  14.8985
 O3E  O2   O  O     0  -0.455   -0.7689   1.2076  20.1029
 O3E  N1   N  NH1   0  -0.752   -1.1246   2.5038  21.9387
 O3E  C17  C  CH3   0  -0.647   -5.9541   4.3636  23.8601
 O3E  C18  C  CH3   0  -0.671   -4.2500   4.2079  25.6969
 O3E  O3   O  O     0  -0.465   -5.9643   2.6014  25.5104
 O3E  C23  C  CH3   0  -0.819   -9.9629   0.3803  26.8226
 O3E  N2   N  N     0  -0.455   -6.0975   0.9119  23.9177
 O3E  N    N  N     0  -0.391    2.1486   2.4741  18.6121
 O3E  C25  C  CH3   0  -0.443    2.5950  -0.4784  22.3019
 O3E  C26  C  CR16  0  -0.336    3.3498   0.2172  19.6839
 O3E  C6   C  CR6   0   0.251    3.6291   0.6482  18.3946
 O3E  C5   C  CR6   0   0.444    4.1688  -1.1519  16.9903
 O3E  C28  C  CR16  0  -0.083    2.6493  -2.8224  16.2472
 O3E  N3   N  N     0  -0.453    3.5560  -3.4986  15.5922
 O3E  C29  C  CR66  0   0.228    4.8252  -3.0238  15.6065
 O3E  C4   C  CR66  0  -0.042    5.1909  -1.8434  16.2972
 O3E  O    O  O2    0  -0.465    8.1150  -3.9235  14.2327
 O3E  C    C  CH3   0  -0.439    7.8272  -5.0977  13.4963
 O3E  H1   H  HCR6  0   0.273    8.5057  -1.8023  15.5485
 O3E  H2   H  HCR6  0   0.269    6.8411  -0.5194  16.7818
 O3E  H3   H  HCR6  0   0.278    3.2330   2.1232  16.8839
 O3E  H4   H  HCH2  0   0.292    1.2792   3.2347  21.5647
 O3E  H5   H  HCH2  0   0.312    0.5905   3.7812  20.0441
 O3E  H6   H  HCR6  0   0.280   -2.4726   0.2002  21.2972
 O3E  H7   H  HCR6  0   0.261   -4.6581  -0.4269  22.2038
 O3E  H8   H  HCR6  0   0.272   -2.5927   3.8281  23.5791
 O3E  H9   H  HCR6  0   0.289    2.0660  -1.1548  17.4762
 O3E  H10  H  HCR6  0   0.281    5.4915  -4.6477  14.3875
 O3E  H11  H  HNH1  0   0.420   -0.7375   3.2795  22.4551
 O3E  H12  H  HCH3  0   0.249   -6.5834   4.9878  24.4960
 O3E  H13  H  HCH3  0   0.247   -5.3133   5.0173  23.2684
 O3E  H14  H  HCH3  0   0.245   -6.5949   3.8139  23.1685
 O3E  H15  H  HCH3  0   0.251   -3.6238   3.5456  26.2939
 O3E  H16  H  HCH3  0   0.244   -3.6037   4.9151  25.1789
 O3E  H17  H  HCH3  0   0.256   -4.8920   4.7834  26.3640
 O3E  H18  H  HCH3  0   0.280   -9.9059   0.5859  27.8912
 O3E  H19  H  HCH3  0   0.280  -10.8205   0.9213  26.4220
 O3E  H20  H  HCH3  0   0.279  -10.1415  -0.6862  26.6885
 O3E  H21  H  HCH3  0   0.268    2.1583  -0.5174  23.2959
 O3E  H22  H  HCH3  0   0.237    2.3307  -1.3901  21.7610
 O3E  H23  H  HCH3  0   0.237    3.6820  -0.4186  22.3932
 O3E  H24  H  HCR6  0   0.313    3.8419  -0.6631  20.0774
 O3E  H25  H  HCR6  0   0.267    1.6381  -3.2151  16.2230
 O3E  H26  H  HCH3  0   0.264    8.7610  -5.4110  13.0370
 O3E  H27  H  HCH3  0   0.232    7.4625  -5.9011  14.1411
 O3E  H28  H  HCH3  0   0.232    7.0901  -4.9113  12.7113
 O3E  O1   O  O2    0  -0.499    4.5476  -0.0277  17.6318
 O3E  O4   O  O2    0  -0.461    2.0593   0.6732  21.6731

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
 O3E  C    O    single    1.416  0.020  1.416
 O3E  O    C1   single    1.340  0.020  1.340
 O3E  C1   C2   aromatic  1.418  0.020  1.418
 O3E  C1   C30  aromatic  1.374  0.020  1.374
 O3E  C2   C3   aromatic  1.363  0.020  1.363
 O3E  C30  C29  aromatic  1.413  0.020  1.413
 O3E  C3   C4   aromatic  1.414  0.020  1.414
 O3E  C29  C4   aromatic  1.416  0.020  1.416
 O3E  C29  N3   aromatic  1.355  0.020  1.355
 O3E  C4   C5   aromatic  1.415  0.020  1.415
 O3E  N3   C28  aromatic  1.307  0.020  1.307
 O3E  C5   O1   single    1.349  0.020  1.349
 O3E  C5   C27  aromatic  1.372  0.020  1.372
 O3E  O1   C6   single    1.372  0.020  1.372
 O3E  C28  C27  aromatic  1.405  0.020  1.405
 O3E  C7   C6   aromatic  1.378  0.020  1.378
 O3E  C7   N    aromatic  1.330  0.020  1.330
 O3E  C6   C26  aromatic  1.388  0.020  1.388
 O3E  N    C8   aromatic  1.318  0.020  1.318
 O3E  C26  C24  aromatic  1.385  0.020  1.385
 O3E  C8   C24  aromatic  1.407  0.020  1.407
 O3E  C8   C9   single    1.497  0.020  1.497
 O3E  C24  O4   single    1.337  0.020  1.337
 O3E  O2   C10  double    1.216  0.020  1.216
 O3E  C9   C10  single    1.519  0.020  1.519
 O3E  C10  N1   single    1.356  0.020  1.356
 O3E  O4   C25  single    1.417  0.020  1.417
 O3E  C12  C13  aromatic  1.385  0.020  1.385
 O3E  C12  C11  aromatic  1.395  0.020  1.395
 O3E  C13  C14  aromatic  1.390  0.020  1.390
 O3E  N1   C11  single    1.398  0.020  1.398
 O3E  C11  C20  aromatic  1.398  0.020  1.398
 O3E  C14  N2   single    1.392  0.020  1.392
 O3E  C14  C19  aromatic  1.397  0.020  1.397
 O3E  N2   C15  double    1.274  0.020  1.274
 O3E  C17  C16  single    1.526  0.020  1.526
 O3E  C20  C19  aromatic  1.381  0.020  1.381
 O3E  C19  C16  single    1.511  0.020  1.511
 O3E  C15  C21  single    1.427  0.020  1.427
 O3E  C15  O3   single    1.336  0.020  1.336
 O3E  C21  C22  triple    1.204  0.020  1.204
 O3E  C22  C23  single    1.449  0.020  1.449
 O3E  C16  O3   single    1.450  0.020  1.450
 O3E  C16  C18  single    1.518  0.020  1.518
 O3E  C2   H1   single    0.930  0.020  1.080
 O3E  C3   H2   single    0.930  0.020  1.080
 O3E  C7   H3   single    0.930  0.020  1.080
 O3E  C9   H4   single    0.970  0.020  1.090
 O3E  C9   H5   single    0.970  0.020  1.090
 O3E  C12  H6   single    0.930  0.020  1.080
 O3E  C13  H7   single    0.930  0.020  1.080
 O3E  C20  H8   single    0.930  0.020  1.080
 O3E  C27  H9   single    0.930  0.020  1.080
 O3E  C30  H10  single    0.930  0.020  1.080
 O3E  N1   H11  single    0.860  0.020  1.020
 O3E  C17  H12  single    0.970  0.020  1.090
 O3E  C17  H13  single    0.970  0.020  1.090
 O3E  C17  H14  single    0.970  0.020  1.090
 O3E  C18  H15  single    0.970  0.020  1.090
 O3E  C18  H16  single    0.970  0.020  1.090
 O3E  C18  H17  single    0.970  0.020  1.090
 O3E  C23  H18  single    0.970  0.020  1.090
 O3E  C23  H19  single    0.970  0.020  1.090
 O3E  C23  H20  single    0.970  0.020  1.090
 O3E  C25  H21  single    0.970  0.020  1.090
 O3E  C25  H22  single    0.970  0.020  1.090
 O3E  C25  H23  single    0.970  0.020  1.090
 O3E  C26  H24  single    0.930  0.020  1.080
 O3E  C28  H25  single    0.930  0.020  1.080
 O3E  C    H26  single    0.970  0.020  1.090
 O3E  C    H27  single    0.970  0.020  1.090
 O3E  C    H28  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
 O3E  O    C1   C30  124.87  3.000
 O3E  C30  C1   C2   120.00  3.000
 O3E  O    C1   C2   115.13  3.000
 O3E  H1   C2   C3   120.40  3.000
 O3E  H1   C2   C1   119.06  3.000
 O3E  C3   C2   C1   120.54  3.000
 O3E  H2   C3   C4   120.26  3.000
 O3E  H2   C3   C2   119.11  3.000
 O3E  C4   C3   C2   120.63  3.000
 O3E  H3   C7   C6   121.00  3.000
 O3E  H3   C7   N    117.72  3.000
 O3E  C6   C7   N    121.28  3.000
 O3E  N    C8   C24  121.83  3.000
 O3E  C24  C8   C9   119.47  3.000
 O3E  N    C8   C9   118.70  3.000
 O3E  H5   C9   H4   106.93  3.000
 O3E  H5   C9   C10  107.73  3.000
 O3E  H4   C9   C10  110.83  3.000
 O3E  H5   C9   C8   108.81  3.000
 O3E  H4   C9   C8   111.24  3.000
 O3E  C10  C9   C8   111.13  3.000
 O3E  N1   C10  O2   124.32  3.000
 O3E  N1   C10  C9   113.84  3.000
 O3E  O2   C10  C9   121.81  3.000
 O3E  N1   C11  C20  116.81  3.000
 O3E  C20  C11  C12  119.15  3.000
 O3E  N1   C11  C12  124.03  3.000
 O3E  H6   C12  C13  119.30  3.000
 O3E  H6   C12  C11  121.15  3.000
 O3E  C13  C12  C11  119.56  3.000
 O3E  H7   C13  C14  118.98  3.000
 O3E  H7   C13  C12  119.66  3.000
 O3E  C14  C13  C12  121.36  3.000
 O3E  N2   C14  C19  121.69  3.000
 O3E  C19  C14  C13  119.07  3.000
 O3E  N2   C14  C13  119.22  3.000
 O3E  N2   C15  O3   126.00  3.000
 O3E  O3   C15  C21  113.03  3.000
 O3E  N2   C15  C21  120.94  3.000
 O3E  O3   C16  C18  105.15  3.000
 O3E  C18  C16  C17  111.15  3.000
 O3E  O3   C16  C17  108.46  3.000
 O3E  C18  C16  C19  113.58  3.000
 O3E  O3   C16  C19  108.44  3.000
 O3E  C17  C16  C19  109.81  3.000
 O3E  C20  C19  C16  122.98  3.000
 O3E  C16  C19  C14  117.03  3.000
 O3E  C20  C19  C14  119.83  3.000
 O3E  H8   C20  C19  120.12  3.000
 O3E  H8   C20  C11  118.84  3.000
 O3E  C19  C20  C11  121.03  3.000
 O3E  C22  C21  C15  180.00  3.000
 O3E  C23  C22  C21  180.00  3.000
 O3E  C26  C24  C8   118.85  3.000
 O3E  C8   C24  O4   116.13  3.000
 O3E  C26  C24  O4   125.02  3.000
 O3E  H9   C27  C28  119.42  3.000
 O3E  H9   C27  C5   122.81  3.000
 O3E  C28  C27  C5   117.77  3.000
 O3E  H10  C30  C29  117.29  3.000
 O3E  H10  C30  C1   122.40  3.000
 O3E  C29  C30  C1   120.31  3.000
 O3E  H11  N1   C11  114.99  3.000
 O3E  H11  N1   C10  116.11  3.000
 O3E  C11  N1   C10  128.68  3.000
 O3E  H14  C17  H13  107.65  3.000
 O3E  H14  C17  H12  108.60  3.000
 O3E  H13  C17  H12  108.21  3.000
 O3E  H14  C17  C16  111.92  3.000
 O3E  H13  C17  C16  109.53  3.000
 O3E  H12  C17  C16  110.81  3.000
 O3E  H17  C18  H16  107.32  3.000
 O3E  H17  C18  H15  108.91  3.000
 O3E  H16  C18  H15  108.31  3.000
 O3E  H17  C18  C16  110.23  3.000
 O3E  H16  C18  C16  110.50  3.000
 O3E  H15  C18  C16  111.45  3.000
 O3E  C16  O3   C15  117.97  3.000
 O3E  H20  C23  H19  108.15  3.000
 O3E  H20  C23  H18  108.30  3.000
 O3E  H19  C23  H18  107.93  3.000
 O3E  H20  C23  C22  110.94  3.000
 O3E  H19  C23  C22  110.60  3.000
 O3E  H18  C23  C22  110.82  3.000
 O3E  C15  N2   C14  116.82  3.000
 O3E  C8   N    C7   120.07  3.000
 O3E  H23  C25  H22  109.13  3.000
 O3E  H23  C25  H21  108.99  3.000
 O3E  H22  C25  H21  109.01  3.000
 O3E  H23  C25  O4   111.64  3.000
 O3E  H22  C25  O4   111.53  3.000
 O3E  H21  C25  O4   106.45  3.000
 O3E  H24  C26  C6   119.91  3.000
 O3E  H24  C26  C24  122.53  3.000
 O3E  C6   C26  C24  117.56  3.000
 O3E  O1   C6   C26  119.88  3.000
 O3E  C26  C6   C7   120.41  3.000
 O3E  O1   C6   C7   119.68  3.000
 O3E  C4   C5   O1   115.94  3.000
 O3E  O1   C5   C27  124.54  3.000
 O3E  C4   C5   C27  119.52  3.000
 O3E  H25  C28  N3   116.62  3.000
 O3E  H25  C28  C27  118.26  3.000
 O3E  N3   C28  C27  125.12  3.000
 O3E  C29  N3   C28  117.59  3.000
 O3E  C4   C29  N3   122.63  3.000
 O3E  N3   C29  C30  117.86  3.000
 O3E  C4   C29  C30  119.51  3.000
 O3E  C29  C4   C5   117.37  3.000
 O3E  C5   C4   C3   123.63  3.000
 O3E  C29  C4   C3   119.00  3.000
 O3E  C    O    C1   118.47  3.000
 O3E  H28  C    H27  108.91  3.000
 O3E  H28  C    H26  108.97  3.000
 O3E  H27  C    H26  108.92  3.000
 O3E  H28  C    O    111.67  3.000
 O3E  H27  C    O    111.76  3.000
 O3E  H26  C    O    106.51  3.000
 O3E  C5   O1   C6   119.15  3.000
 O3E  C25  O4   C24  118.59  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
 O3E  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 O3E  CONST_02  C4   C29  C30  C1      0.00   0.0  0
 O3E  CONST_03  N3   C29  C30  C1    180.00   0.0  0
 O3E  CONST_04  C29  C30  C1   C2      0.00   0.0  0
 O3E  CONST_05  C29  C4   C3   C2      0.00   0.0  0
 O3E  CONST_06  C5   C4   C3   C2    180.00   0.0  0
 O3E  CONST_07  C30  C1   C2   C3      0.00   0.0  0
 O3E  CONST_08  C30  C29  C4   C3      0.00   0.0  0
 O3E  CONST_09  N3   C29  C4   C3    180.00   0.0  0
 O3E  CONST_10  C27  C5   C4   C3    180.00   0.0  0
 O3E  CONST_11  C24  C26  C6   C7      0.00   0.0  0
 O3E  CONST_12  C24  C8   N    C7      0.00   0.0  0
 O3E  CONST_13  C6   C7   N    C8      0.00   0.0  0
 O3E  CONST_14  C6   C26  C24  C8      0.00   0.0  0
 O3E  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 O3E  CONST_16  C14  C19  C20  C11     0.00   0.0  0
 O3E  CONST_17  C19  C14  C13  C12     0.00   0.0  0
 O3E  CONST_18  C19  C20  C11  C12     0.00   0.0  0
 O3E  CONST_19  C20  C11  C12  C13     0.00   0.0  0
 O3E  CONST_20  C20  C19  C14  C13     0.00   0.0  0
 O3E  CONST_21  C29  C4   C5   C27     0.00   0.0  0
 O3E  CONST_22  C29  N3   C28  C27     0.00   0.0  0
 O3E  CONST_23  C5   C4   C29  C30   180.00   0.0  0
 O3E  CONST_24  C28  N3   C29  C30   180.00   0.0  0
 O3E  CONST_25  C26  C6   C7   N       0.00   0.0  0
 O3E  CONST_26  C26  C24  C8   N       0.00   0.0  0
 O3E  CONST_27  N3   C29  C4   C5      0.00   0.0  0
 O3E  CONST_28  N3   C28  C27  C5      0.00   0.0  0
 O3E  CONST_29  C4   C29  N3   C28     0.00   0.0  0
 O3E  CONST_30  C4   C5   C27  C28     0.00   0.0  0
 O3E  CONST_31  O    C1   C2   C3    180.00   0.0  0
 O3E  CONST_32  O1   C5   C4   C3      0.00   0.0  0
 O3E  CONST_33  C6   C26  C24  O4    180.00   0.0  0
 O3E  CONST_34  N    C8   C24  O4    180.00   0.0  0
 O3E  CONST_35  C9   C8   N    C7    180.00   0.0  0
 O3E  CONST_36  C26  C24  C8   C9    180.00   0.0  0
 O3E  CONST_37  N1   C11  C12  C13   180.00   0.0  0
 O3E  CONST_38  N1   C11  C20  C19   180.00   0.0  0
 O3E  CONST_39  O1   C6   C26  C24   180.00   0.0  0
 O3E  CONST_40  O1   C6   C7   N     180.00   0.0  0
 O3E  CONST_41  C29  C4   C5   O1    180.00   0.0  0
 O3E  CONST_42  C28  C27  C5   O1    180.00   0.0  0
 O3E  CONST_43  O    C1   C30  C29   180.00   0.0  0
 O3E  CONST_44  H2   C3   C2   C1    180.00   0.0  0
 O3E  CONST_45  H10  C30  C1   C2    180.00   0.0  0
 O3E  CONST_46  H24  C26  C6   C7    180.00   0.0  0
 O3E  CONST_47  H3   C7   N    C8    180.00   0.0  0
 O3E  CONST_48  H7   C13  C12  C11   180.00   0.0  0
 O3E  CONST_49  H8   C20  C11  C12   180.00   0.0  0
 O3E  CONST_50  H6   C12  C13  C14   180.00   0.0  0
 O3E  CONST_51  H1   C2   C1   C30   180.00   0.0  0
 O3E  CONST_52  H25  C28  C27  C5    180.00   0.0  0
 O3E  CONST_53  H9   C27  C28  N3    180.00   0.0  0
 O3E  CONST_56  H11  N1   C11  C12   180.00   0.0  0
 O3E  CONST_57  C11  N1   C10  C9    180.00   0.0  0
 O3E  CONST_58  O2   C10  N1   C11     0.00   0.0  0
 O3E  Var_01    O3   C15  N2   C14     2.76  30.0  1
 O3E  Var_02    O3   C16  C19  C14    29.78  30.0  1
 O3E  Var_03    C19  C14  N2   C15   -12.38  30.0  1
 O3E  Var_04    C19  C16  O3   C15   -39.46  30.0  1
 O3E  Var_05    N2   C15  O3   C16    25.59  30.0  1
 O3E  Var_06    C4   C5   O1   C6   -175.89  30.0  2
 O3E  Var_07    N    C8   C9   C10   112.48  30.0  2
 O3E  Var_08    C26  C24  O4   C25    -1.41  30.0  2
 O3E  Var_09    H12  C17  C16  C19   177.21  30.0  3
 O3E  Var_10    H15  C18  C16  C19   -54.97  30.0  3
 O3E  Var_11    O2   C10  C9   C8    -26.12  30.0  3
 O3E  Var_12    H26  C    O    C1    178.49  30.0  3
 O3E  Var_13    H21  C25  O4   C24  -179.91  30.0  3
 O3E  Var_14    H18  C23  C22  C21   169.66  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
 O3E  plan-1  C7   0.020
 O3E  plan-1  C8   0.020
 O3E  plan-1  C9   0.020
 O3E  plan-1  C24  0.020
 O3E  plan-1  N    0.020
 O3E  plan-1  C26  0.020
 O3E  plan-1  C6   0.020
 O3E  plan-1  H3   0.020
 O3E  plan-1  H24  0.020
 O3E  plan-1  O1   0.020
 O3E  plan-1  O4   0.020
 O3E  plan-2  C1   0.020
 O3E  plan-2  C2   0.020
 O3E  plan-2  C3   0.020
 O3E  plan-2  C27  0.020
 O3E  plan-2  C30  0.020
 O3E  plan-2  C5   0.020
 O3E  plan-2  C28  0.020
 O3E  plan-2  N3   0.020
 O3E  plan-2  C29  0.020
 O3E  plan-2  C4   0.020
 O3E  plan-2  O    0.020
 O3E  plan-2  H1   0.020
 O3E  plan-2  H2   0.020
 O3E  plan-2  H9   0.020
 O3E  plan-2  H10  0.020
 O3E  plan-2  H25  0.020
 O3E  plan-2  O1   0.020
 O3E  plan-3  C11  0.020
 O3E  plan-3  C12  0.020
 O3E  plan-3  C13  0.020
 O3E  plan-3  C14  0.020
 O3E  plan-3  C16  0.020
 O3E  plan-3  C19  0.020
 O3E  plan-3  C20  0.020
 O3E  plan-3  N1   0.020
 O3E  plan-3  N2   0.020
 O3E  plan-3  H6   0.020
 O3E  plan-3  H7   0.020
 O3E  plan-3  H8   0.020
 O3E  plan-4  C9   0.020
 O3E  plan-4  C10  0.020
 O3E  plan-4  C11  0.020
 O3E  plan-4  O2   0.020
 O3E  plan-4  N1   0.020
 O3E  plan-4  H11  0.020

