# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 00:03:09 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)C(C)(C)c2ccc(cc2)C(=O)Nc3cn4cc(ccc4n3)c5ccncc5
#
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
 JWN  JWN  4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide  ligand  66  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JWN
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
 JWN  C1   C  CH2   0  -0.279    6.3048   3.1818  -0.0914
 JWN  C2   C  CH2   0  -0.317    7.2199   1.9739   0.0082
 JWN  C3   C  C     0   0.588    6.5757  -0.2949  -0.6018
 JWN  C4   C  CT    0  -0.293    5.7395  -1.5687  -0.3484
 JWN  C5   C  CH3   0  -0.616    5.9582  -2.5491  -1.5117
 JWN  C6   C  CH3   0  -0.675    6.2579  -2.2534   0.9246
 JWN  C7   C  CR6   0   0.120    4.2527  -1.2511  -0.3262
 JWN  C8   C  CR16  0  -0.271    3.7240  -0.3849  -1.2842
 JWN  C9   C  CR16  0  -0.250    2.3718  -0.1051  -1.3285
 JWN  C10  C  CR6   0  -0.060    1.4945  -0.7030  -0.4256
 JWN  C11  C  C     0   0.537    0.0534  -0.3390  -0.5105
 JWN  C12  C  CR5   0   0.342   -2.1924  -1.0646   0.0830
 JWN  C13  C  CR15  0  -0.131   -2.9771  -0.0245  -0.3588
 JWN  C15  C  CR6   0  -0.065   -6.6028  -0.3519   0.1526
 JWN  C17  C  CR16  0  -0.381   -9.0422  -0.3657  -0.3846
 JWN  N1   N  NT    0  -0.456    6.4414   0.7643   0.2281
 JWN  O1   O  O     0  -0.489    7.3664  -0.2701  -1.5359
 JWN  C26  C  CH2   0  -0.332    5.5949   0.8840   1.4016
 JWN  C27  C  CH2   0  -0.266    4.7001   2.1068   1.2951
 JWN  N    N  NT    0  -0.414    5.4841   3.3076   1.0957
 JWN  C    C  CH3   0  -0.517    4.6486   4.4856   1.0466
 JWN  C25  C  CR16  0  -0.282    3.3730  -1.8429   0.5749
 JWN  C24  C  CR16  0  -0.276    2.0130  -1.5733   0.5285
 JWN  O    O  O     0  -0.460   -0.3176   0.6913  -1.0475
 JWN  N2   N  NH1   0  -0.738   -0.8197  -1.2230   0.0322
 JWN  N5   N  N     0  -0.510   -2.9224  -2.0539   0.6448
 JWN  C23  C  CR56  0   0.537   -4.1765  -1.6508   0.5662
 JWN  N3   N  N     0  -0.516   -4.2563  -0.4109  -0.0387
 JWN  C22  C  CR16  0  -0.385   -5.3703  -2.2683   0.9828
 JWN  C21  C  CR16  0  -0.188   -6.5569  -1.6312   0.7744
 JWN  C14  C  CR16  0   0.026   -5.4337   0.2306  -0.2443
 JWN  C16  C  CR6   0   0.172   -7.8821   0.3404  -0.0727
 JWN  C20  C  CR16  0  -0.382   -7.9895   1.7274   0.0139
 JWN  C19  C  CR16  0  -0.058   -9.2165   2.3264  -0.2189
 JWN  N4   N  N     0  -0.407  -10.3213   1.6524  -0.5179
 JWN  C18  C  CR16  0  -0.059  -10.2215   0.3305  -0.5948
 JWN  H1   H  HCH2  0   0.243    6.9205   4.0784  -0.1965
 JWN  H2   H  HCH2  0   0.196    5.6928   3.0985  -1.0074
 JWN  H3   H  HCH2  0   0.268    7.8090   1.8772  -0.8985
 JWN  H4   H  HCH2  0   0.239    7.9124   2.1079   0.8458
 JWN  H5   H  HCH3  0   0.237    7.0023  -2.8507  -1.5861
 JWN  H6   H  HCH3  0   0.232    5.3626  -3.4456  -1.3341
 JWN  H7   H  HCH3  0   0.239    5.6546  -2.1306  -2.4702
 JWN  H8   H  HCH3  0   0.250    6.0618  -1.6976   1.8395
 JWN  H9   H  HCH3  0   0.249    5.8121  -3.2423   1.0366
 JWN  H10  H  HCH3  0   0.257    7.3361  -2.3973   0.8498
 JWN  H11  H  HCR6  0   0.259    4.3742   0.0887  -2.0103
 JWN  H12  H  HCR6  0   0.262    1.9932   0.5798  -2.0752
 JWN  H13  H  HCR5  0   0.307   -2.7659   0.9082  -0.8455
 JWN  H15  H  HCH2  0   0.269    4.9684   0.0116   1.5371
 JWN  H16  H  HCH2  0   0.251    6.2321   0.9689   2.2885
 JWN  H17  H  HCH2  0   0.201    3.9739   1.9485   0.4785
 JWN  H18  H  HCH2  0   0.244    4.1290   2.1986   2.2220
 JWN  H20  H  HCH3  0   0.193    3.9364   4.4759   0.2072
 JWN  H21  H  HCH3  0   0.234    4.0743   4.5737   1.9701
 JWN  H22  H  HCH3  0   0.234    5.2664   5.3797   0.9504
 JWN  H23  H  HCR6  0   0.267    3.7393  -2.5099   1.3436
 JWN  H24  H  HCR6  0   0.260    1.3786  -2.0389   1.2724
 JWN  H25  H  HNH1  0   0.419   -0.4838  -2.1012   0.3966
 JWN  H26  H  HCR6  0   0.283   -5.3201  -3.2334   1.4666
 JWN  H27  H  HCR6  0   0.273   -7.4758  -2.0947   1.1072
 JWN  H28  H  HCR6  0   0.310   -5.3780   1.1866  -0.7448
 JWN  H29  H  HCR6  0   0.270   -7.1390   2.3418   0.2785
 JWN  H30  H  HCR6  0   0.267   -9.3091   3.4046  -0.1507
 JWN  H31  H  HCR6  0   0.267  -11.1274  -0.2114  -0.8427
 JWN  H14  H  HCR6  0   0.271   -9.0362  -1.4428  -0.4847

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
 JWN  C19  N4   aromatic  1.328  0.020  1.328
 JWN  C19  C20  aromatic  1.385  0.020  1.385
 JWN  N4   C18  aromatic  1.328  0.020  1.328
 JWN  C20  C16  aromatic  1.394  0.020  1.394
 JWN  C18  C17  aromatic  1.386  0.020  1.386
 JWN  C16  C17  aromatic  1.393  0.020  1.393
 JWN  C16  C15  single    1.472  0.020  1.472
 JWN  C15  C14  aromatic  1.365  0.020  1.365
 JWN  C15  C21  aromatic  1.423  0.020  1.423
 JWN  C14  N3   aromatic  1.356  0.020  1.356
 JWN  N3   C13  aromatic  1.374  0.020  1.374
 JWN  N3   C23  aromatic  1.382  0.020  1.382
 JWN  C21  C22  aromatic  1.363  0.020  1.363
 JWN  C13  C12  aromatic  1.376  0.020  1.376
 JWN  C    N    single    1.445  0.020  1.445
 JWN  O    C11  double    1.220  0.020  1.220
 JWN  C22  C23  aromatic  1.407  0.020  1.407
 JWN  C23  N5   aromatic  1.320  0.020  1.320
 JWN  C12  N5   aromatic  1.352  0.020  1.352
 JWN  C12  N2   single    1.383  0.020  1.383
 JWN  C1   N    single    1.449  0.020  1.449
 JWN  C1   C2   single    1.519  0.020  1.519
 JWN  N    C27  single    1.448  0.020  1.448
 JWN  C11  N2   single    1.356  0.020  1.356
 JWN  C11  C10  single    1.489  0.020  1.489
 JWN  C9   C10  aromatic  1.394  0.020  1.394
 JWN  C9   C8   aromatic  1.382  0.020  1.382
 JWN  C27  C26  single    1.519  0.020  1.519
 JWN  C10  C24  aromatic  1.392  0.020  1.392
 JWN  C2   N1   single    1.455  0.020  1.455
 JWN  C8   C7   aromatic  1.396  0.020  1.396
 JWN  N1   C26  single    1.452  0.020  1.452
 JWN  N1   C3   single    1.352  0.020  1.352
 JWN  C24  C25  aromatic  1.387  0.020  1.387
 JWN  O1   C3   double    1.224  0.020  1.224
 JWN  C7   C25  aromatic  1.391  0.020  1.391
 JWN  C7   C4   single    1.521  0.020  1.521
 JWN  C3   C4   single    1.545  0.020  1.545
 JWN  C4   C6   single    1.536  0.020  1.536
 JWN  C4   C5   single    1.537  0.020  1.537
 JWN  C1   H1   single    0.970  0.020  1.090
 JWN  C1   H2   single    0.970  0.020  1.090
 JWN  C2   H3   single    0.970  0.020  1.090
 JWN  C2   H4   single    0.970  0.020  1.090
 JWN  C5   H5   single    0.970  0.020  1.090
 JWN  C5   H6   single    0.970  0.020  1.090
 JWN  C5   H7   single    0.970  0.020  1.090
 JWN  C6   H8   single    0.970  0.020  1.090
 JWN  C6   H9   single    0.970  0.020  1.090
 JWN  C6   H10  single    0.970  0.020  1.090
 JWN  C8   H11  single    0.930  0.020  1.080
 JWN  C9   H12  single    0.930  0.020  1.080
 JWN  C13  H13  single    0.930  0.020  1.080
 JWN  C17  H14  single    0.930  0.020  1.080
 JWN  C26  H15  single    0.970  0.020  1.090
 JWN  C26  H16  single    0.970  0.020  1.090
 JWN  C27  H17  single    0.970  0.020  1.090
 JWN  C27  H18  single    0.970  0.020  1.090
 JWN  C    H20  single    0.970  0.020  1.090
 JWN  C    H21  single    0.970  0.020  1.090
 JWN  C    H22  single    0.970  0.020  1.090
 JWN  C25  H23  single    0.930  0.020  1.080
 JWN  C24  H24  single    0.930  0.020  1.080
 JWN  N2   H25  single    0.860  0.020  1.020
 JWN  C22  H26  single    0.930  0.020  1.080
 JWN  C21  H27  single    0.930  0.020  1.080
 JWN  C14  H28  single    0.930  0.020  1.080
 JWN  C20  H29  single    0.930  0.020  1.080
 JWN  C19  H30  single    0.930  0.020  1.080
 JWN  C18  H31  single    0.930  0.020  1.080

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
 JWN  H2   C1   H1   107.11  3.000
 JWN  H2   C1   N    111.85  3.000
 JWN  H1   C1   N    109.07  3.000
 JWN  H2   C1   C2   109.16  3.000
 JWN  H1   C1   C2   108.63  3.000
 JWN  N    C1   C2   110.90  3.000
 JWN  H4   C2   H3   107.85  3.000
 JWN  H4   C2   N1   108.93  3.000
 JWN  H3   C2   N1   110.03  3.000
 JWN  H4   C2   C1   109.51  3.000
 JWN  H3   C2   C1   110.06  3.000
 JWN  N1   C2   C1   110.41  3.000
 JWN  O1   C3   N1   121.11  3.000
 JWN  O1   C3   C4   119.44  3.000
 JWN  N1   C3   C4   119.44  3.000
 JWN  C7   C4   C6   114.27  3.000
 JWN  C6   C4   C5   107.16  3.000
 JWN  C7   C4   C5   106.47  3.000
 JWN  C5   C4   C3   108.96  3.000
 JWN  C6   C4   C3   108.71  3.000
 JWN  C7   C4   C3   111.07  3.000
 JWN  H7   C5   H6   107.87  3.000
 JWN  H7   C5   H5   108.27  3.000
 JWN  H6   C5   H5   107.87  3.000
 JWN  H7   C5   C4   112.42  3.000
 JWN  H6   C5   C4   108.86  3.000
 JWN  H5   C5   C4   111.40  3.000
 JWN  H10  C6   H9   106.96  3.000
 JWN  H10  C6   H8   107.66  3.000
 JWN  H9   C6   H8   107.64  3.000
 JWN  H10  C6   C4   109.62  3.000
 JWN  H9   C6   C4   110.57  3.000
 JWN  H8   C6   C4   114.10  3.000
 JWN  C25  C7   C8   117.97  3.000
 JWN  C25  C7   C4   122.61  3.000
 JWN  C8   C7   C4   119.34  3.000
 JWN  H11  C8   C9   118.51  3.000
 JWN  H11  C8   C7   120.26  3.000
 JWN  C9   C8   C7   121.23  3.000
 JWN  H12  C9   C10  119.90  3.000
 JWN  H12  C9   C8   119.53  3.000
 JWN  C10  C9   C8   120.56  3.000
 JWN  C24  C10  C11  123.55  3.000
 JWN  C24  C10  C9   118.55  3.000
 JWN  C11  C10  C9   117.87  3.000
 JWN  N2   C11  O    122.08  3.000
 JWN  N2   C11  C10  116.18  3.000
 JWN  O    C11  C10  121.74  3.000
 JWN  N5   C12  N2   117.88  3.000
 JWN  N2   C12  C13  129.87  3.000
 JWN  N5   C12  C13  112.26  3.000
 JWN  H13  C13  N3   122.23  3.000
 JWN  H13  C13  C12  133.67  3.000
 JWN  N3   C13  C12  104.10  3.000
 JWN  C16  C15  C14  119.94  3.000
 JWN  C14  C15  C21  118.88  3.000
 JWN  C16  C15  C21  121.18  3.000
 JWN  H14  C17  C18  119.40  3.000
 JWN  H14  C17  C16  121.38  3.000
 JWN  C18  C17  C16  119.21  3.000
 JWN  C26  N1   C3   128.21  3.000
 JWN  C3   N1   C2   120.34  3.000
 JWN  C26  N1   C2   111.44  3.000
 JWN  H16  C26  H15  107.32  3.000
 JWN  H16  C26  C27  109.70  3.000
 JWN  H15  C26  C27  108.46  3.000
 JWN  H16  C26  N1   108.76  3.000
 JWN  H15  C26  N1   111.85  3.000
 JWN  C27  C26  N1   110.68  3.000
 JWN  H18  C27  H17  107.20  3.000
 JWN  H18  C27  N    109.28  3.000
 JWN  H17  C27  N    111.91  3.000
 JWN  H18  C27  C26  108.42  3.000
 JWN  H17  C27  C26  108.90  3.000
 JWN  N    C27  C26  111.00  3.000
 JWN  C    N    C27  111.57  3.000
 JWN  C27  N    C1   110.34  3.000
 JWN  C    N    C1   111.75  3.000
 JWN  H22  C    H21  107.85  3.000
 JWN  H22  C    H20  107.84  3.000
 JWN  H21  C    H20  107.79  3.000
 JWN  H22  C    N    110.10  3.000
 JWN  H21  C    N    109.96  3.000
 JWN  H20  C    N    113.13  3.000
 JWN  H23  C25  C24  118.40  3.000
 JWN  H23  C25  C7   120.55  3.000
 JWN  C24  C25  C7   121.03  3.000
 JWN  H24  C24  C25  117.90  3.000
 JWN  H24  C24  C10  121.43  3.000
 JWN  C25  C24  C10  120.65  3.000
 JWN  H25  N2   C12  114.66  3.000
 JWN  H25  N2   C11  119.86  3.000
 JWN  C12  N2   C11  125.41  3.000
 JWN  C23  N5   C12  105.36  3.000
 JWN  C22  C23  N3   118.32  3.000
 JWN  C22  C23  N5   130.89  3.000
 JWN  N3   C23  N5   110.79  3.000
 JWN  C14  N3   C23  122.73  3.000
 JWN  C23  N3   C13  107.49  3.000
 JWN  C14  N3   C13  129.77  3.000
 JWN  H26  C22  C21  121.76  3.000
 JWN  H26  C22  C23  119.01  3.000
 JWN  C21  C22  C23  119.23  3.000
 JWN  H27  C21  C22  119.50  3.000
 JWN  H27  C21  C15  119.48  3.000
 JWN  C22  C21  C15  121.01  3.000
 JWN  H28  C14  N3   116.35  3.000
 JWN  H28  C14  C15  123.80  3.000
 JWN  N3   C14  C15  119.83  3.000
 JWN  C20  C16  C17  117.01  3.000
 JWN  C17  C16  C15  121.30  3.000
 JWN  C20  C16  C15  121.70  3.000
 JWN  H29  C20  C19  119.46  3.000
 JWN  H29  C20  C16  121.31  3.000
 JWN  C19  C20  C16  119.21  3.000
 JWN  H30  C19  N4   116.59  3.000
 JWN  H30  C19  C20  119.67  3.000
 JWN  N4   C19  C20  123.73  3.000
 JWN  C18  N4   C19  117.11  3.000
 JWN  H31  C18  N4   116.61  3.000
 JWN  H31  C18  C17  119.65  3.000
 JWN  N4   C18  C17  123.74  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
 JWN  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 JWN  CONST_02  C10  C24  C25  C7      0.00   0.0  0
 JWN  CONST_03  C24  C10  C9   C8      0.00   0.0  0
 JWN  CONST_04  C24  C25  C7   C8      0.00   0.0  0
 JWN  CONST_05  C25  C24  C10  C9      0.00   0.0  0
 JWN  CONST_06  C25  C7   C8   C9      0.00   0.0  0
 JWN  CONST_07  C14  N3   C13  C12   180.00   0.0  0
 JWN  CONST_08  C23  N3   C13  C12     0.00   0.0  0
 JWN  CONST_09  N3   C23  N5   C12     0.00   0.0  0
 JWN  CONST_10  C22  C23  N5   C12   180.00   0.0  0
 JWN  CONST_11  C15  C14  N3   C13   180.00   0.0  0
 JWN  CONST_12  C22  C23  N3   C13   180.00   0.0  0
 JWN  CONST_13  N5   C23  N3   C13     0.00   0.0  0
 JWN  CONST_14  C23  N5   C12  C13     0.00   0.0  0
 JWN  CONST_15  C19  C20  C16  C15   180.00   0.0  0
 JWN  CONST_16  C18  C17  C16  C15   180.00   0.0  0
 JWN  CONST_17  C23  N3   C14  C15     0.00   0.0  0
 JWN  CONST_18  C23  C22  C21  C15     0.00   0.0  0
 JWN  CONST_19  C19  N4   C18  C17     0.00   0.0  0
 JWN  CONST_20  C19  C20  C16  C17     0.00   0.0  0
 JWN  CONST_23  C14  N3   C23  N5    180.00   0.0  0
 JWN  CONST_24  C21  C22  C23  N5    180.00   0.0  0
 JWN  CONST_25  N3   C13  C12  N5      0.00   0.0  0
 JWN  CONST_26  C16  C15  C14  N3    180.00   0.0  0
 JWN  CONST_27  C21  C15  C14  N3      0.00   0.0  0
 JWN  CONST_28  C21  C22  C23  N3      0.00   0.0  0
 JWN  CONST_29  C16  C15  C21  C22   180.00   0.0  0
 JWN  CONST_30  C14  C15  C21  C22     0.00   0.0  0
 JWN  CONST_31  C14  N3   C23  C22     0.00   0.0  0
 JWN  CONST_34  N4   C19  C20  C16     0.00   0.0  0
 JWN  CONST_35  N4   C18  C17  C16     0.00   0.0  0
 JWN  CONST_36  C18  N4   C19  C20     0.00   0.0  0
 JWN  CONST_37  C18  C17  C16  C20     0.00   0.0  0
 JWN  CONST_38  C9   C8   C7   C4    180.00   0.0  0
 JWN  CONST_39  C24  C25  C7   C4    180.00   0.0  0
 JWN  CONST_40  C11  C10  C9   C8    180.00   0.0  0
 JWN  CONST_41  C25  C24  C10  C11   180.00   0.0  0
 JWN  CONST_42  N3   C13  C12  N2    180.00   0.0  0
 JWN  CONST_43  C23  N5   C12  N2    180.00   0.0  0
 JWN  CONST_44  H12  C9   C8   C7    180.00   0.0  0
 JWN  CONST_45  H24  C24  C25  C7    180.00   0.0  0
 JWN  CONST_46  H23  C25  C7   C8    180.00   0.0  0
 JWN  CONST_47  H11  C8   C9   C10   180.00   0.0  0
 JWN  CONST_48  H28  C14  N3   C13     0.00   0.0  0
 JWN  CONST_49  H29  C20  C16  C15     0.00   0.0  0
 JWN  CONST_50  H14  C17  C16  C15     0.00   0.0  0
 JWN  CONST_51  H26  C22  C21  C15   180.00   0.0  0
 JWN  CONST_52  H13  C13  C12  N5    180.00   0.0  0
 JWN  CONST_53  H27  C21  C22  C23   180.00   0.0  0
 JWN  CONST_54  H30  C19  C20  C16   180.00   0.0  0
 JWN  CONST_55  H31  C18  C17  C16   180.00   0.0  0
 JWN  CONST_56  O1   C3   N1   C2      0.00   0.0  0
 JWN  CONST_57  C4   C3   N1   C2    180.00   0.0  0
 JWN  CONST_58  C26  N1   C3   C4      0.00   0.0  0
 JWN  CONST_59  C12  N2   C11  C10   180.00   0.0  0
 JWN  CONST_60  C26  N1   C3   O1    180.00   0.0  0
 JWN  CONST_61  C13  C12  N2   C11     0.00   0.0  0
 JWN  CONST_62  N5   C12  N2   C11   180.00   0.0  0
 JWN  CONST_63  H25  N2   C12  C13   180.00   0.0  0
 JWN  CONST_64  O    C11  N2   C12     0.00   0.0  0
 JWN  Var_01    C26  C27  N    C1     57.47  30.0  1
 JWN  Var_02    C26  N1   C2   C1    -55.72  30.0  1
 JWN  Var_03    C27  N    C1   C2    -57.83  30.0  1
 JWN  Var_04    C27  C26  N1   C2     55.46  30.0  1
 JWN  Var_05    N    C1   C2   N1     56.83  30.0  1
 JWN  Var_06    N    C27  C26  N1    -56.26  30.0  1
 JWN  Var_07    C8   C7   C4   C3     42.94  30.0  2
 JWN  Var_08    N1   C3   C4   C7     56.68  30.0  3
 JWN  Var_09    O    C11  C10  C9    -20.95  30.0  2
 JWN  Var_10    H20  C    N    C1     61.73  30.0  3
 JWN  Var_11    H8   C6   C4   C7    -56.18  30.0  3
 JWN  Var_12    H5   C5   C4   C7   -178.64  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
 JWN  plan-1  C4   0.020
 JWN  plan-1  C7   0.020
 JWN  plan-1  C8   0.020
 JWN  plan-1  C9   0.020
 JWN  plan-1  C10  0.020
 JWN  plan-1  C11  0.020
 JWN  plan-1  C25  0.020
 JWN  plan-1  C24  0.020
 JWN  plan-1  H11  0.020
 JWN  plan-1  H12  0.020
 JWN  plan-1  H23  0.020
 JWN  plan-1  H24  0.020
 JWN  plan-2  C15  0.020
 JWN  plan-2  C17  0.020
 JWN  plan-2  C16  0.020
 JWN  plan-2  C20  0.020
 JWN  plan-2  C19  0.020
 JWN  plan-2  N4   0.020
 JWN  plan-2  C18  0.020
 JWN  plan-2  H29  0.020
 JWN  plan-2  H30  0.020
 JWN  plan-2  H31  0.020
 JWN  plan-2  H14  0.020
 JWN  plan-3  C12  0.020
 JWN  plan-3  C13  0.020
 JWN  plan-3  C15  0.020
 JWN  plan-3  N2   0.020
 JWN  plan-3  N5   0.020
 JWN  plan-3  C23  0.020
 JWN  plan-3  N3   0.020
 JWN  plan-3  C22  0.020
 JWN  plan-3  C21  0.020
 JWN  plan-3  C14  0.020
 JWN  plan-3  C16  0.020
 JWN  plan-3  H13  0.020
 JWN  plan-3  H26  0.020
 JWN  plan-3  H27  0.020
 JWN  plan-3  H28  0.020
 JWN  plan-4  C10  0.020
 JWN  plan-4  C11  0.020
 JWN  plan-4  C12  0.020
 JWN  plan-4  O    0.020
 JWN  plan-4  N2   0.020
 JWN  plan-4  H25  0.020
 JWN  plan-5  C2   0.020
 JWN  plan-5  C3   0.020
 JWN  plan-5  C4   0.020
 JWN  plan-5  N1   0.020
 JWN  plan-5  O1   0.020
 JWN  plan-5  C26  0.020

