# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 08:30:11 2021
#   Inital geometry file: a 167 line input string
#   Ligand name: ~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)NCc1cc(C)cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)c1
#
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
 O2K  O2K  ~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide  ligand  68  38  .  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_O2K
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
 O2K  C1   C  CR6   0   0.391   -4.9145  42.3044  34.6677
 O2K  C2   C  CR16  0  -0.325   -5.8474  42.3647  35.7336
 O2K  C3   C  CR16  0  -0.279   -6.9401  41.5507  35.7440
 O2K  C7   C  CR16  0  -0.157  -11.4675  39.4042  35.5042
 O2K  C8   C  CR6   0   0.174  -12.3460  37.3730  36.1095
 O2K  C9   C  CH2   0  -0.685  -13.5561  36.5221  36.3331
 O2K  C10  C  C     0   0.560  -13.6077  35.3356  35.3870
 O2K  C11  C  CR6   0   0.421  -14.6787  33.0868  35.2551
 O2K  C12  C  CR16  0  -0.387  -14.1905  32.6643  34.0190
 O2K  C13  C  CR6   0   0.128  -14.5961  31.4415  33.4908
 O2K  C14  C  CH3   0  -0.722  -14.1012  31.0084  32.1406
 O2K  C15  C  CR16  0  -0.377  -15.4849  30.6446  34.2038
 O2K  C16  C  CR6   0   0.130  -15.9729  31.0534  35.4400
 O2K  C19  C  CH2   0  -0.543  -18.9633  31.7250  39.0019
 O2K  C20  C  CH3   0  -0.713  -19.9132  32.5054  38.1056
 O2K  C21  C  CR16  0  -0.424  -15.5679  32.2727  35.9580
 O2K  C22  C  CR6   0   0.352  -11.0673  36.8557  36.3880
 O2K  C24  C  CR16  0  -0.337   -9.9638  37.6768  36.2220
 O2K  C27  C  CR66  0   0.229   -6.2349  40.5677  33.6268
 O2K  O3   O  O     0  -0.512  -16.9704  30.4168  39.0211
 O2K  C18  C  C     0   0.537  -17.8444  30.9424  38.3431
 O2K  N2   N  NH1   0  -0.637  -17.8805  30.8512  37.0017
 O2K  C17  C  CH2   0  -0.344  -16.9043  30.1464  36.2102
 O2K  N1   N  NH1   0  -0.755  -14.3276  34.2934  35.8696
 O2K  O2   O  O     0  -0.458  -13.0785  35.3638  34.2925
 O2K  N    N  N     0  -0.392  -12.5174  38.6074  35.6813
 O2K  C23  C  CH3   0  -0.443   -9.7632  34.9949  37.0597
 O2K  C6   C  CR6   0   0.259  -10.1867  38.9720  35.7748
 O2K  C5   C  CR6   0   0.444   -8.2762  39.7577  34.6405
 O2K  C25  C  CR16  0  -0.428   -8.4136  38.8989  33.5798
 O2K  C26  C  CR16  0  -0.082   -7.4243  38.9293  32.5826
 O2K  N3   N  N     0  -0.453   -6.3786  39.7138  32.5843
 O2K  C4   C  CR66  0  -0.044   -7.1639  40.6312  34.6929
 O2K  C28  C  CR16  0  -0.447   -5.1075  41.4194  33.6342
 O2K  O    O  O2    0  -0.464   -3.8818  43.1527  34.7665
 O2K  C    C  CH3   0  -0.440   -2.9020  43.1432  33.7454
 O2K  H1   H  HCR6  0   0.273   -5.6791  43.0675  36.5395
 O2K  H2   H  HCR6  0   0.270   -7.6366  41.6159  36.5683
 O2K  H3   H  HCR6  0   0.278  -11.6542  40.4132  35.1550
 O2K  H4   H  HCH2  0   0.310  -14.4444  37.1324  36.1510
 O2K  H5   H  HCH2  0   0.291  -13.6110  36.1917  37.3738
 O2K  H6   H  HCR6  0   0.272  -13.4992  33.2763  33.4616
 O2K  H7   H  HCH3  0   0.250  -14.7996  31.3106  31.3574
 O2K  H8   H  HCH3  0   0.244  -13.1365  31.4559  31.9046
 O2K  H9   H  HCH3  0   0.244  -13.9976  29.9255  32.0799
 O2K  H10  H  HCR6  0   0.242  -15.8020  29.6937  33.7891
 O2K  H11  H  HCH2  0   0.267  -19.5271  31.0092  39.6066
 O2K  H12  H  HCH2  0   0.262  -18.4855  32.3989  39.7161
 O2K  H13  H  HCH3  0   0.256  -20.6275  33.0555  38.7164
 O2K  H14  H  HCH3  0   0.235  -19.3880  33.2350  37.4876
 O2K  H15  H  HCH3  0   0.235  -20.4914  31.8528  37.4503
 O2K  H16  H  HCR6  0   0.261  -15.9437  32.6037  36.9192
 O2K  H17  H  HCR6  0   0.313   -8.9571  37.3459  36.4415
 O2K  H18  H  HNH1  0   0.414  -18.6198  31.3149  36.4998
 O2K  H19  H  HCH2  0   0.265  -17.4230  29.4863  35.5124
 O2K  H20  H  HCH2  0   0.270  -16.3255  29.5051  36.8754
 O2K  H21  H  HNH1  0   0.418  -14.7144  34.4207  36.7928
 O2K  H22  H  HCH3  0   0.269   -9.9589  33.9656  37.3466
 O2K  H23  H  HCH3  0   0.237   -9.1334  35.0011  36.1670
 O2K  H24  H  HCH3  0   0.236   -9.2350  35.4953  37.8747
 O2K  H25  H  HCR6  0   0.290   -9.2437  38.2132  33.4860
 O2K  H26  H  HCR6  0   0.267   -7.5247  38.2551  31.7386
 O2K  H27  H  HCR6  0   0.281   -4.4216  41.3395  32.8020
 O2K  H28  H  HCH3  0   0.264   -2.1648  43.8943  34.0168
 O2K  H29  H  HCH3  0   0.233   -2.4069  42.1720  33.6696
 O2K  H30  H  HCH3  0   0.233   -3.3288  43.3988  32.7724
 O2K  O1   O  O2    0  -0.499   -9.1441  39.8549  35.6671
 O2K  O4   O  O2    0  -0.461  -11.0258  35.5888  36.8116

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
 O2K  C14  C13  single    1.502  0.020  1.502
 O2K  C    O    single    1.415  0.020  1.415
 O2K  C13  C15  aromatic  1.390  0.020  1.390
 O2K  C13  C12  aromatic  1.392  0.020  1.392
 O2K  O    C1   single    1.340  0.020  1.340
 O2K  C15  C16  aromatic  1.390  0.020  1.390
 O2K  C28  C1   aromatic  1.374  0.020  1.374
 O2K  C28  C27  aromatic  1.413  0.020  1.413
 O2K  N3   C27  aromatic  1.355  0.020  1.355
 O2K  N3   C26  aromatic  1.307  0.020  1.307
 O2K  C12  C11  aromatic  1.395  0.020  1.395
 O2K  C1   C2   aromatic  1.418  0.020  1.418
 O2K  C27  C4   aromatic  1.415  0.020  1.415
 O2K  C26  C25  aromatic  1.405  0.020  1.405
 O2K  C2   C3   aromatic  1.363  0.020  1.363
 O2K  C4   C3   aromatic  1.414  0.020  1.414
 O2K  C4   C5   aromatic  1.415  0.020  1.415
 O2K  O2   C10  double    1.216  0.020  1.216
 O2K  C25  C5   aromatic  1.372  0.020  1.372
 O2K  C16  C17  single    1.511  0.020  1.511
 O2K  C16  C21  aromatic  1.385  0.020  1.385
 O2K  C5   O1   single    1.348  0.020  1.348
 O2K  C11  C21  aromatic  1.396  0.020  1.396
 O2K  C11  N1   single    1.399  0.020  1.399
 O2K  C17  N2   single    1.441  0.020  1.441
 O2K  C7   N    aromatic  1.330  0.020  1.330
 O2K  C7   C6   aromatic  1.378  0.020  1.378
 O2K  O1   C6   single    1.371  0.020  1.371
 O2K  C10  N1   single    1.355  0.020  1.355
 O2K  C10  C9   single    1.518  0.020  1.518
 O2K  N    C8   aromatic  1.318  0.020  1.318
 O2K  C6   C24  aromatic  1.388  0.020  1.388
 O2K  C8   C9   single    1.496  0.020  1.496
 O2K  C8   C22  aromatic  1.407  0.020  1.407
 O2K  N2   C18  single    1.345  0.020  1.345
 O2K  C24  C22  aromatic  1.385  0.020  1.385
 O2K  C22  O4   single    1.337  0.020  1.337
 O2K  C18  O3   double    1.225  0.020  1.225
 O2K  C18  C19  single    1.516  0.020  1.516
 O2K  O4   C23  single    1.417  0.020  1.417
 O2K  C20  C19  single    1.521  0.020  1.521
 O2K  C2   H1   single    0.930  0.020  1.080
 O2K  C3   H2   single    0.930  0.020  1.080
 O2K  C7   H3   single    0.930  0.020  1.080
 O2K  C9   H4   single    0.970  0.020  1.090
 O2K  C9   H5   single    0.970  0.020  1.090
 O2K  C12  H6   single    0.930  0.020  1.080
 O2K  C14  H7   single    0.970  0.020  1.090
 O2K  C14  H8   single    0.970  0.020  1.090
 O2K  C14  H9   single    0.970  0.020  1.090
 O2K  C15  H10  single    0.930  0.020  1.080
 O2K  C19  H11  single    0.970  0.020  1.090
 O2K  C19  H12  single    0.970  0.020  1.090
 O2K  C20  H13  single    0.970  0.020  1.090
 O2K  C20  H14  single    0.970  0.020  1.090
 O2K  C20  H15  single    0.970  0.020  1.090
 O2K  C21  H16  single    0.930  0.020  1.080
 O2K  C24  H17  single    0.930  0.020  1.080
 O2K  N2   H18  single    0.860  0.020  1.020
 O2K  C17  H19  single    0.970  0.020  1.090
 O2K  C17  H20  single    0.970  0.020  1.090
 O2K  N1   H21  single    0.860  0.020  1.020
 O2K  C23  H22  single    0.970  0.020  1.090
 O2K  C23  H23  single    0.970  0.020  1.090
 O2K  C23  H24  single    0.970  0.020  1.090
 O2K  C25  H25  single    0.930  0.020  1.080
 O2K  C26  H26  single    0.930  0.020  1.080
 O2K  C28  H27  single    0.930  0.020  1.080
 O2K  C    H28  single    0.970  0.020  1.090
 O2K  C    H29  single    0.970  0.020  1.090
 O2K  C    H30  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
 O2K  O    C1   C28  124.84  3.000
 O2K  C28  C1   C2   120.03  3.000
 O2K  O    C1   C2   115.13  3.000
 O2K  H1   C2   C3   120.45  3.000
 O2K  H1   C2   C1   119.02  3.000
 O2K  C3   C2   C1   120.53  3.000
 O2K  H2   C3   C4   120.26  3.000
 O2K  H2   C3   C2   119.11  3.000
 O2K  C4   C3   C2   120.63  3.000
 O2K  H3   C7   C6   121.00  3.000
 O2K  H3   C7   N    117.69  3.000
 O2K  C6   C7   N    121.30  3.000
 O2K  N    C8   C22  121.79  3.000
 O2K  C22  C8   C9   119.76  3.000
 O2K  N    C8   C9   118.43  3.000
 O2K  H5   C9   H4   106.65  3.000
 O2K  H5   C9   C10  110.81  3.000
 O2K  H4   C9   C10  107.76  3.000
 O2K  H5   C9   C8   110.77  3.000
 O2K  H4   C9   C8   108.36  3.000
 O2K  C10  C9   C8   112.26  3.000
 O2K  O2   C10  N1   124.71  3.000
 O2K  N1   C10  C9   113.39  3.000
 O2K  O2   C10  C9   121.86  3.000
 O2K  N1   C11  C21  116.22  3.000
 O2K  N1   C11  C12  124.25  3.000
 O2K  C21  C11  C12  119.53  3.000
 O2K  H6   C12  C13  119.27  3.000
 O2K  H6   C12  C11  120.71  3.000
 O2K  C13  C12  C11  120.02  3.000
 O2K  C15  C13  C14  120.43  3.000
 O2K  C15  C13  C12  119.67  3.000
 O2K  C14  C13  C12  119.88  3.000
 O2K  H9   C14  H8   108.18  3.000
 O2K  H9   C14  H7   107.21  3.000
 O2K  H8   C14  H7   107.30  3.000
 O2K  H9   C14  C13  111.59  3.000
 O2K  H8   C14  C13  111.61  3.000
 O2K  H7   C14  C13  110.74  3.000
 O2K  H10  C15  C16  119.67  3.000
 O2K  H10  C15  C13  119.55  3.000
 O2K  C16  C15  C13  120.78  3.000
 O2K  C17  C16  C21  121.19  3.000
 O2K  C21  C16  C15  119.25  3.000
 O2K  C17  C16  C15  119.54  3.000
 O2K  H12  C19  H11  105.54  3.000
 O2K  H12  C19  C18  106.25  3.000
 O2K  H11  C19  C18  106.43  3.000
 O2K  H12  C19  C20  110.00  3.000
 O2K  H11  C19  C20  109.86  3.000
 O2K  C18  C19  C20  118.01  3.000
 O2K  H15  C20  H14  108.36  3.000
 O2K  H15  C20  H13  106.95  3.000
 O2K  H14  C20  H13  107.20  3.000
 O2K  H15  C20  C19  112.21  3.000
 O2K  H14  C20  C19  112.10  3.000
 O2K  H13  C20  C19  109.77  3.000
 O2K  H16  C21  C16  119.94  3.000
 O2K  H16  C21  C11  119.31  3.000
 O2K  C16  C21  C11  120.76  3.000
 O2K  C24  C22  C8   118.83  3.000
 O2K  C24  C22  O4   125.10  3.000
 O2K  C8   C22  O4   116.07  3.000
 O2K  H17  C24  C6   120.00  3.000
 O2K  H17  C24  C22  122.37  3.000
 O2K  C6   C24  C22  117.62  3.000
 O2K  C28  C27  C4   119.51  3.000
 O2K  C4   C27  N3   122.55  3.000
 O2K  C28  C27  N3   117.93  3.000
 O2K  N2   C18  O3   122.84  3.000
 O2K  O3   C18  C19  120.51  3.000
 O2K  N2   C18  C19  116.65  3.000
 O2K  H18  N2   C17  116.68  3.000
 O2K  H18  N2   C18  119.05  3.000
 O2K  C17  N2   C18  124.25  3.000
 O2K  H20  C17  H19  106.65  3.000
 O2K  H20  C17  N2   108.20  3.000
 O2K  H19  C17  N2   108.96  3.000
 O2K  H20  C17  C16  109.68  3.000
 O2K  H19  C17  C16  109.27  3.000
 O2K  N2   C17  C16  113.83  3.000
 O2K  H21  N1   C11  114.49  3.000
 O2K  H21  N1   C10  115.62  3.000
 O2K  C11  N1   C10  129.80  3.000
 O2K  C8   N    C7   120.12  3.000
 O2K  H24  C23  H23  109.17  3.000
 O2K  H24  C23  H22  108.91  3.000
 O2K  H23  C23  H22  108.97  3.000
 O2K  H24  C23  O4   111.68  3.000
 O2K  H23  C23  O4   111.60  3.000
 O2K  H22  C23  O4   106.42  3.000
 O2K  O1   C6   C24  120.28  3.000
 O2K  C24  C6   C7   120.33  3.000
 O2K  O1   C6   C7   119.30  3.000
 O2K  C4   C5   C25  119.59  3.000
 O2K  C25  C5   O1   124.72  3.000
 O2K  C4   C5   O1   115.69  3.000
 O2K  H25  C25  C26  119.54  3.000
 O2K  H25  C25  C5   122.76  3.000
 O2K  C26  C25  C5   117.69  3.000
 O2K  H26  C26  N3   116.61  3.000
 O2K  H26  C26  C25  118.26  3.000
 O2K  N3   C26  C25  125.13  3.000
 O2K  C26  N3   C27  117.64  3.000
 O2K  C5   C4   C27  117.40  3.000
 O2K  C5   C4   C3   123.58  3.000
 O2K  C27  C4   C3   119.02  3.000
 O2K  H27  C28  C27  117.23  3.000
 O2K  H27  C28  C1   122.49  3.000
 O2K  C27  C28  C1   120.28  3.000
 O2K  C    O    C1   118.43  3.000
 O2K  H30  C    H29  108.85  3.000
 O2K  H30  C    H28  109.00  3.000
 O2K  H29  C    H28  108.92  3.000
 O2K  H30  C    O    111.75  3.000
 O2K  H29  C    O    111.70  3.000
 O2K  H28  C    O    106.54  3.000
 O2K  C5   O1   C6   120.22  3.000
 O2K  C23  O4   C22  118.72  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
 O2K  CONST_01  N3   C27  C28  C1    180.00   0.0  0
 O2K  CONST_02  C4   C27  C28  C1      0.00   0.0  0
 O2K  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 O2K  CONST_04  C27  C28  C1   C2      0.00   0.0  0
 O2K  CONST_05  C27  C4   C3   C2      0.00   0.0  0
 O2K  CONST_06  C5   C4   C3   C2    180.00   0.0  0
 O2K  CONST_07  C28  C1   C2   C3      0.00   0.0  0
 O2K  CONST_08  C28  C27  C4   C3      0.00   0.0  0
 O2K  CONST_09  N3   C27  C4   C3    180.00   0.0  0
 O2K  CONST_10  C25  C5   C4   C3    180.00   0.0  0
 O2K  CONST_11  C22  C8   N    C7      0.00   0.0  0
 O2K  CONST_12  C22  C24  C6   C7      0.00   0.0  0
 O2K  CONST_13  C6   C7   N    C8      0.00   0.0  0
 O2K  CONST_14  C6   C24  C22  C8      0.00   0.0  0
 O2K  CONST_15  C15  C13  C12  C11     0.00   0.0  0
 O2K  CONST_16  C15  C16  C21  C11     0.00   0.0  0
 O2K  CONST_17  C16  C15  C13  C12     0.00   0.0  0
 O2K  CONST_18  C16  C21  C11  C12     0.00   0.0  0
 O2K  CONST_19  C21  C16  C15  C13     0.00   0.0  0
 O2K  CONST_20  C21  C11  C12  C13     0.00   0.0  0
 O2K  CONST_21  N    C7   C6   C24     0.00   0.0  0
 O2K  CONST_22  N    C8   C22  C24     0.00   0.0  0
 O2K  CONST_23  C25  C26  N3   C27     0.00   0.0  0
 O2K  CONST_24  C25  C5   C4   C27     0.00   0.0  0
 O2K  CONST_25  C28  C27  C4   C5    180.00   0.0  0
 O2K  CONST_26  N3   C27  C4   C5      0.00   0.0  0
 O2K  CONST_27  N3   C26  C25  C5      0.00   0.0  0
 O2K  CONST_28  C28  C27  N3   C26   180.00   0.0  0
 O2K  CONST_29  C4   C27  N3   C26     0.00   0.0  0
 O2K  CONST_30  C4   C5   C25  C26     0.00   0.0  0
 O2K  CONST_31  O    C1   C2   C3    180.00   0.0  0
 O2K  CONST_32  O1   C5   C4   C3      0.00   0.0  0
 O2K  CONST_33  N    C8   C22  O4    180.00   0.0  0
 O2K  CONST_34  C6   C24  C22  O4    180.00   0.0  0
 O2K  CONST_35  C9   C8   N    C7    180.00   0.0  0
 O2K  CONST_36  C24  C22  C8   C9    180.00   0.0  0
 O2K  CONST_37  C14  C13  C12  C11   180.00   0.0  0
 O2K  CONST_38  C17  C16  C21  C11   180.00   0.0  0
 O2K  CONST_39  C17  C16  C15  C13   180.00   0.0  0
 O2K  CONST_40  N1   C11  C12  C13   180.00   0.0  0
 O2K  CONST_41  C16  C15  C13  C14   180.00   0.0  0
 O2K  CONST_42  N1   C11  C21  C16   180.00   0.0  0
 O2K  CONST_43  O1   C6   C24  C22   180.00   0.0  0
 O2K  CONST_44  O    C1   C28  C27   180.00   0.0  0
 O2K  CONST_45  O1   C5   C4   C27   180.00   0.0  0
 O2K  CONST_46  O1   C6   C7   N     180.00   0.0  0
 O2K  CONST_47  C26  C25  C5   O1    180.00   0.0  0
 O2K  CONST_48  H2   C3   C2   C1    180.00   0.0  0
 O2K  CONST_49  H27  C28  C1   C2    180.00   0.0  0
 O2K  CONST_50  H17  C24  C6   C7    180.00   0.0  0
 O2K  CONST_51  H3   C7   N    C8    180.00   0.0  0
 O2K  CONST_52  H10  C15  C13  C12   180.00   0.0  0
 O2K  CONST_53  H16  C21  C11  C12   180.00   0.0  0
 O2K  CONST_54  H6   C12  C13  C15   180.00   0.0  0
 O2K  CONST_55  H26  C26  N3   C27   180.00   0.0  0
 O2K  CONST_56  H25  C25  C26  N3    180.00   0.0  0
 O2K  CONST_57  H1   C2   C3   C4    180.00   0.0  0
 O2K  CONST_58  C12  C11  N1   C10     0.00   0.0  0
 O2K  CONST_59  C21  C11  N1   C10   180.00   0.0  0
 O2K  CONST_60  H21  N1   C11  C12   180.00   0.0  0
 O2K  CONST_61  C11  N1   C10  C9    180.00   0.0  0
 O2K  CONST_62  O2   C10  N1   C11     0.00   0.0  0
 O2K  CONST_63  C17  N2   C18  C19   180.00   0.0  0
 O2K  CONST_64  C17  N2   C18  O3      0.00   0.0  0
 O2K  CONST_65  H18  N2   C18  C19     0.00   0.0  0
 O2K  Var_01    C4   C5   O1   C6   -174.02  30.0  1
 O2K  Var_02    N    C8   C9   C10   115.06  30.0  2
 O2K  Var_03    N2   C17  C16  C15  -147.44  30.0  2
 O2K  Var_04    H7   C14  C13  C12   -92.75  30.0  2
 O2K  Var_05    O2   C10  C9   C8    -27.12  30.0  1
 O2K  Var_06    C18  N2   C17  C16  -107.21  30.0  3
 O2K  Var_07    H28  C    O    C1   -179.95  30.0  3
 O2K  Var_08    H22  C23  O4   C22  -177.50  30.0  3
 O2K  Var_09    N2   C18  C19  C20    -8.61  30.0  2
 O2K  Var_10    H13  C20  C19  C18  -177.06  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
 O2K  plan-1  C7   0.020
 O2K  plan-1  C8   0.020
 O2K  plan-1  C9   0.020
 O2K  plan-1  C22  0.020
 O2K  plan-1  C24  0.020
 O2K  plan-1  N    0.020
 O2K  plan-1  C6   0.020
 O2K  plan-1  H3   0.020
 O2K  plan-1  H17  0.020
 O2K  plan-1  O1   0.020
 O2K  plan-1  O4   0.020
 O2K  plan-2  C11  0.020
 O2K  plan-2  C12  0.020
 O2K  plan-2  C13  0.020
 O2K  plan-2  C14  0.020
 O2K  plan-2  C15  0.020
 O2K  plan-2  C16  0.020
 O2K  plan-2  C21  0.020
 O2K  plan-2  C17  0.020
 O2K  plan-2  N1   0.020
 O2K  plan-2  H6   0.020
 O2K  plan-2  H10  0.020
 O2K  plan-2  H16  0.020
 O2K  plan-3  C1   0.020
 O2K  plan-3  C2   0.020
 O2K  plan-3  C3   0.020
 O2K  plan-3  C27  0.020
 O2K  plan-3  C5   0.020
 O2K  plan-3  C25  0.020
 O2K  plan-3  C26  0.020
 O2K  plan-3  N3   0.020
 O2K  plan-3  C4   0.020
 O2K  plan-3  C28  0.020
 O2K  plan-3  O    0.020
 O2K  plan-3  H1   0.020
 O2K  plan-3  H2   0.020
 O2K  plan-3  H25  0.020
 O2K  plan-3  H26  0.020
 O2K  plan-3  H27  0.020
 O2K  plan-3  O1   0.020
 O2K  plan-4  C9   0.020
 O2K  plan-4  C10  0.020
 O2K  plan-4  C11  0.020
 O2K  plan-4  N1   0.020
 O2K  plan-4  O2   0.020
 O2K  plan-4  H21  0.020
 O2K  plan-5  C19  0.020
 O2K  plan-5  O3   0.020
 O2K  plan-5  C18  0.020
 O2K  plan-5  N2   0.020
 O2K  plan-5  C17  0.020
 O2K  plan-5  H18  0.020

