# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 02:41:29 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: ~{N}-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9~{H}-pyrido[3,4-b]indol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1
#
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
 JEL  JEL  "N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine"
  ligand  50  31  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JEL
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
 JEL  N1   N  NR15  0  -0.786  -17.0216  -65.0207  41.5283
 JEL  N3   N  NH1   0  -0.667  -17.8204  -63.9408  36.2388
 JEL  C4   C  CH2   0  -0.332  -16.7687  -63.9440  35.2524
 JEL  C6   C  CR56  0   0.348  -15.7601  -65.5438  41.5466
 JEL  C7   C  CR56  0   0.210  -17.3471  -64.6849  40.2344
 JEL  C8   C  CR16  0  -0.360  -13.9612  -66.0455  39.9925
 JEL  C10  C  CR6   0   0.479  -17.5709  -64.1848  37.5711
 JEL  C13  C  CR6   0   0.103  -17.3418  -63.8059  33.8662
 JEL  C15  C  CR6   0   0.377  -17.3443  -62.7392  31.7030
 JEL  C17  C  CR16  0  -0.230  -18.8610  -64.5338  32.1503
 JEL  C22  C  CR56  0   0.295  -17.2139  -61.8589  26.8479
 JEL  C1'  C  CR16  0  -0.341  -17.7981  -60.8257  27.5334
 JEL  C11  C  CR16  0  -0.533  -16.3733  -64.7397  38.0272
 JEL  C14  C  CR16  0  -0.397  -16.8391  -62.8502  32.9957
 JEL  C16  C  CR16  0  -0.347  -18.3636  -63.5779  31.2724
 JEL  C18  C  CR16  0  -0.301  -18.3600  -64.6555  33.4352
 JEL  C2   C  CR16  0  -0.271  -13.2172  -66.5170  41.0575
 JEL  C2'  C  CR16  0  -0.338  -17.6631  -60.8258  28.9290
 JEL  C25  C  CH2   0   0.068  -16.6060  -63.3751  25.3453
 JEL  C3   C  CR16  0  -0.265  -13.7443  -66.5012  42.3576
 JEL  C3'  C  CR6   0   0.307  -16.9508  -61.8230  29.5670
 JEL  C4'  C  CR16  0  -0.395  -16.3428  -62.8713  28.8617
 JEL  C5'  C  CR56  0   0.311  -16.5037  -62.8571  27.5004
 JEL  C9   C  CR16  0  -0.109  -18.4860  -64.1126  39.6916
 JEL  CAA  C  CR56  0   0.038  -15.2436  -65.5532  40.2323
 JEL  CAB  C  CR16  0  -0.311  -15.0121  -66.0189  42.6234
 JEL  CAC  C  CR56  0   0.201  -16.2696  -64.9998  39.3882
 JEL  N2   N  N     0  -0.458  -18.5841  -63.8765  38.3953
 JEL  O3'  O  O2    0  -0.512  -16.8038  -61.7554  30.9296
 JEL  O5'  O  O     0  -0.480  -16.0169  -63.7307  26.5907
 JEL  OP3  O  O     0  -0.482  -17.1826  -62.0884  25.5118
 JEL  H5   H  HNR5  0   0.407  -17.6139  -64.8980  42.3325
 JEL  H8   H  HNH1  0   0.373  -18.5440  -63.2536  36.0896
 JEL  H10  H  HCH2  0   0.251  -16.2335  -64.8963  35.3099
 JEL  H9   H  HCH2  0   0.238  -16.0221  -63.1577  35.4267
 JEL  H1   H  HCR6  0   0.249  -13.5558  -66.0568  38.9882
 JEL  H13  H  HCR6  0   0.259  -19.6543  -65.1902  31.8166
 JEL  H7   H  HCR6  0   0.262  -15.5511  -64.9571  37.3592
 JEL  H11  H  HCR6  0   0.263  -16.0493  -62.1816  33.3178
 JEL  H12  H  HCR6  0   0.278  -18.7747  -63.4964  30.2749
 JEL  H14  H  HCR6  0   0.248  -18.7589  -65.4080  34.1032
 JEL  H2   H  HCR6  0   0.250  -12.2202  -66.9030  40.8917
 JEL  H17  H  HCR6  0   0.271  -18.1179  -60.0358  29.5117
 JEL  H18  H  HCH2  0   0.234  -17.3821  -64.1023  25.0828
 JEL  H19  H  HCH2  0   0.246  -15.8385  -63.3394  24.5720
 JEL  H3   H  HCR6  0   0.256  -13.1428  -66.8769  43.1754
 JEL  H15  H  HCR6  0   0.291  -15.7779  -63.6449  29.3659
 JEL  H6   H  HCR6  0   0.264  -19.3346  -63.8391  40.3107
 JEL  H4   H  HCR6  0   0.261  -15.4092  -66.0108  43.6302
 JEL  H16  H  HCR6  0   0.277  -18.3469  -60.0427  27.0282

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
 JEL  OP3  C25  single    1.420  0.020  1.420
 JEL  OP3  C22  single    1.356  0.020  1.356
 JEL  C25  O5'  single    1.423  0.020  1.423
 JEL  C22  C1'  aromatic  1.371  0.020  1.371
 JEL  C22  C5'  aromatic  1.388  0.020  1.388
 JEL  O5'  C5'  single    1.352  0.020  1.352
 JEL  C1'  C2'  aromatic  1.402  0.020  1.402
 JEL  C5'  C4'  aromatic  1.371  0.020  1.371
 JEL  C2'  C3'  aromatic  1.382  0.020  1.382
 JEL  C4'  C3'  aromatic  1.402  0.020  1.402
 JEL  C3'  O3'  single    1.372  0.020  1.372
 JEL  O3'  C15  single    1.363  0.020  1.363
 JEL  C16  C15  aromatic  1.388  0.020  1.388
 JEL  C16  C17  aromatic  1.390  0.020  1.390
 JEL  C15  C14  aromatic  1.392  0.020  1.392
 JEL  C17  C18  aromatic  1.385  0.020  1.385
 JEL  C14  C13  aromatic  1.387  0.020  1.387
 JEL  C18  C13  aromatic  1.394  0.020  1.394
 JEL  C13  C4   single    1.506  0.020  1.506
 JEL  C4   N3   single    1.442  0.020  1.442
 JEL  N3   C10  single    1.377  0.020  1.377
 JEL  C10  C11  aromatic  1.397  0.020  1.397
 JEL  C10  N2   aromatic  1.342  0.020  1.342
 JEL  C11  CAC  aromatic  1.390  0.020  1.390
 JEL  N2   C9   aromatic  1.321  0.020  1.321
 JEL  CAC  CAA  aromatic  1.439  0.020  1.439
 JEL  CAC  C7   aromatic  1.406  0.020  1.406
 JEL  C8   CAA  aromatic  1.394  0.020  1.394
 JEL  C8   C2   aromatic  1.382  0.020  1.382
 JEL  C9   C7   aromatic  1.385  0.020  1.385
 JEL  CAA  C6   aromatic  1.412  0.020  1.412
 JEL  C7   N1   aromatic  1.376  0.020  1.376
 JEL  C2   C3   aromatic  1.403  0.020  1.403
 JEL  C6   N1   aromatic  1.366  0.020  1.366
 JEL  C6   CAB  aromatic  1.395  0.020  1.395
 JEL  C3   CAB  aromatic  1.382  0.020  1.382
 JEL  N1   H5   single    0.860  0.020  1.020
 JEL  N3   H8   single    0.890  0.020  1.040
 JEL  C4   H10  single    0.970  0.020  1.090
 JEL  C4   H9   single    0.970  0.020  1.090
 JEL  C8   H1   single    0.930  0.020  1.080
 JEL  C17  H13  single    0.930  0.020  1.080
 JEL  C1'  H16  single    0.930  0.020  1.080
 JEL  C11  H7   single    0.930  0.020  1.080
 JEL  C14  H11  single    0.930  0.020  1.080
 JEL  C16  H12  single    0.930  0.020  1.080
 JEL  C18  H14  single    0.930  0.020  1.080
 JEL  C2   H2   single    0.930  0.020  1.080
 JEL  C2'  H17  single    0.930  0.020  1.080
 JEL  C25  H18  single    0.970  0.020  1.090
 JEL  C25  H19  single    0.970  0.020  1.090
 JEL  C3   H3   single    0.930  0.020  1.080
 JEL  C4'  H15  single    0.930  0.020  1.080
 JEL  C9   H6   single    0.930  0.020  1.080
 JEL  CAB  H4   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
 JEL  H5   N1   C7   125.63  3.000
 JEL  H5   N1   C6   125.43  3.000
 JEL  C7   N1   C6   108.94  3.000
 JEL  H8   N3   C10  113.18  3.000
 JEL  H8   N3   C4   115.05  3.000
 JEL  C10  N3   C4   121.96  3.000
 JEL  H9   C4   H10  106.40  3.000
 JEL  H9   C4   C13  109.82  3.000
 JEL  H10  C4   C13  108.32  3.000
 JEL  H9   C4   N3   112.69  3.000
 JEL  H10  C4   N3   108.83  3.000
 JEL  C13  C4   N3   110.61  3.000
 JEL  CAB  C6   CAA  121.34  3.000
 JEL  CAB  C6   N1   129.51  3.000
 JEL  CAA  C6   N1   109.14  3.000
 JEL  CAC  C7   C9   119.13  3.000
 JEL  C9   C7   N1   131.59  3.000
 JEL  CAC  C7   N1   109.28  3.000
 JEL  H1   C8   CAA  120.49  3.000
 JEL  H1   C8   C2   120.63  3.000
 JEL  CAA  C8   C2   118.88  3.000
 JEL  N2   C10  C11  122.56  3.000
 JEL  N2   C10  N3   114.63  3.000
 JEL  C11  C10  N3   122.80  3.000
 JEL  C18  C13  C14  119.37  3.000
 JEL  C18  C13  C4   120.42  3.000
 JEL  C14  C13  C4   120.19  3.000
 JEL  O3'  C15  C16  123.44  3.000
 JEL  C16  C15  C14  120.41  3.000
 JEL  O3'  C15  C14  116.13  3.000
 JEL  H13  C17  C18  119.87  3.000
 JEL  H13  C17  C16  118.99  3.000
 JEL  C18  C17  C16  121.14  3.000
 JEL  OP3  C22  C5'  109.25  3.000
 JEL  C5'  C22  C1'  121.68  3.000
 JEL  OP3  C22  C1'  129.06  3.000
 JEL  H16  C1'  C2'  120.93  3.000
 JEL  H16  C1'  C22  121.90  3.000
 JEL  C2'  C1'  C22  117.17  3.000
 JEL  H7   C11  CAC  120.71  3.000
 JEL  H7   C11  C10  122.02  3.000
 JEL  CAC  C11  C10  117.27  3.000
 JEL  H11  C14  C15  119.42  3.000
 JEL  H11  C14  C13  120.17  3.000
 JEL  C15  C14  C13  120.41  3.000
 JEL  H12  C16  C17  119.88  3.000
 JEL  H12  C16  C15  121.29  3.000
 JEL  C17  C16  C15  118.84  3.000
 JEL  H14  C18  C17  120.03  3.000
 JEL  H14  C18  C13  120.13  3.000
 JEL  C17  C18  C13  119.84  3.000
 JEL  H2   C2   C3   119.49  3.000
 JEL  H2   C2   C8   119.98  3.000
 JEL  C3   C2   C8   120.53  3.000
 JEL  H17  C2'  C3'  119.67  3.000
 JEL  H17  C2'  C1'  119.70  3.000
 JEL  C3'  C2'  C1'  120.62  3.000
 JEL  H19  C25  H18  110.52  3.000
 JEL  H19  C25  OP3  109.85  3.000
 JEL  H18  C25  OP3  109.99  3.000
 JEL  H19  C25  O5'  109.73  3.000
 JEL  H18  C25  O5'  109.70  3.000
 JEL  OP3  C25  O5'  106.98  3.000
 JEL  H3   C3   CAB  119.05  3.000
 JEL  H3   C3   C2   119.17  3.000
 JEL  CAB  C3   C2   121.79  3.000
 JEL  O3'  C3'  C4'  119.33  3.000
 JEL  O3'  C3'  C2'  118.57  3.000
 JEL  C4'  C3'  C2'  122.07  3.000
 JEL  H15  C4'  C5'  122.08  3.000
 JEL  H15  C4'  C3'  121.76  3.000
 JEL  C5'  C4'  C3'  116.16  3.000
 JEL  O5'  C5'  C4'  128.27  3.000
 JEL  C4'  C5'  C22  122.29  3.000
 JEL  O5'  C5'  C22  109.43  3.000
 JEL  H6   C9   N2   117.16  3.000
 JEL  H6   C9   C7   121.56  3.000
 JEL  N2   C9   C7   121.28  3.000
 JEL  CAC  CAA  C8   133.67  3.000
 JEL  C8   CAA  C6   119.92  3.000
 JEL  CAC  CAA  C6   106.41  3.000
 JEL  H4   CAB  C3   121.20  3.000
 JEL  H4   CAB  C6   121.26  3.000
 JEL  C3   CAB  C6   117.54  3.000
 JEL  CAA  CAC  C11  134.39  3.000
 JEL  CAA  CAC  C7   106.23  3.000
 JEL  C11  CAC  C7   119.38  3.000
 JEL  C9   N2   C10  120.36  3.000
 JEL  C3'  O3'  C15  119.04  3.000
 JEL  C5'  O5'  C25  106.17  3.000
 JEL  C25  OP3  C22  106.16  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
 JEL  CONST_01  C11  CAC  C7   N1    180.00   0.0  0
 JEL  CONST_02  CAA  CAC  C7   N1      0.00   0.0  0
 JEL  CONST_03  N2   C9   C7   N1    180.00   0.0  0
 JEL  CONST_04  CAC  CAA  C6   N1      0.00   0.0  0
 JEL  CONST_05  C8   CAA  C6   N1    180.00   0.0  0
 JEL  CONST_06  C3   CAB  C6   N1    180.00   0.0  0
 JEL  CONST_07  C11  CAC  CAA  C6    180.00   0.0  0
 JEL  CONST_08  C7   CAC  CAA  C6      0.00   0.0  0
 JEL  CONST_09  C2   C8   CAA  C6      0.00   0.0  0
 JEL  CONST_10  CAC  C7   N1   C6      0.00   0.0  0
 JEL  CONST_11  C9   C7   N1   C6    180.00   0.0  0
 JEL  CONST_12  C2   C3   CAB  C6      0.00   0.0  0
 JEL  CONST_13  C10  C11  CAC  C7      0.00   0.0  0
 JEL  CONST_14  C8   CAA  CAC  C7    180.00   0.0  0
 JEL  CONST_15  C10  N2   C9   C7      0.00   0.0  0
 JEL  CONST_16  CAA  C6   N1   C7      0.00   0.0  0
 JEL  CONST_17  CAB  C6   N1   C7    180.00   0.0  0
 JEL  CONST_18  C11  CAC  CAA  C8      0.00   0.0  0
 JEL  CONST_19  CAB  C6   CAA  C8      0.00   0.0  0
 JEL  CONST_20  CAB  C3   C2   C8      0.00   0.0  0
 JEL  CONST_21  CAA  CAC  C11  C10   180.00   0.0  0
 JEL  CONST_22  C16  C15  C14  C13     0.00   0.0  0
 JEL  CONST_23  C16  C17  C18  C13     0.00   0.0  0
 JEL  CONST_24  C18  C17  C16  C15     0.00   0.0  0
 JEL  CONST_25  C18  C13  C14  C15     0.00   0.0  0
 JEL  CONST_26  C14  C15  C16  C17     0.00   0.0  0
 JEL  CONST_27  C14  C13  C18  C17     0.00   0.0  0
 JEL  CONST_28  C3'  C2'  C1'  C22     0.00   0.0  0
 JEL  CONST_29  C3'  C4'  C5'  C22     0.00   0.0  0
 JEL  CONST_30  C4'  C5'  C22  C1'     0.00   0.0  0
 JEL  CONST_31  C4'  C3'  C2'  C1'     0.00   0.0  0
 JEL  CONST_32  C9   N2   C10  C11     0.00   0.0  0
 JEL  CONST_33  C9   C7   CAC  C11     0.00   0.0  0
 JEL  CONST_34  CAC  CAA  C8   C2    180.00   0.0  0
 JEL  CONST_35  C5'  C22  C1'  C2'     0.00   0.0  0
 JEL  CONST_36  C5'  C4'  C3'  C2'     0.00   0.0  0
 JEL  CONST_37  CAA  C8   C2   C3      0.00   0.0  0
 JEL  CONST_38  CAA  C6   CAB  C3      0.00   0.0  0
 JEL  CONST_39  CAA  CAC  C7   C9    180.00   0.0  0
 JEL  CONST_40  CAC  CAA  C6   CAB   180.00   0.0  0
 JEL  CONST_41  N2   C10  C11  CAC     0.00   0.0  0
 JEL  CONST_42  N2   C9   C7   CAC     0.00   0.0  0
 JEL  CONST_43  CAC  C11  C10  N3    180.00   0.0  0
 JEL  CONST_44  C9   N2   C10  N3    180.00   0.0  0
 JEL  CONST_45  C15  C14  C13  C4    180.00   0.0  0
 JEL  CONST_46  C17  C18  C13  C4    180.00   0.0  0
 JEL  CONST_47  O3'  C15  C14  C13   180.00   0.0  0
 JEL  CONST_48  O3'  C15  C16  C17   180.00   0.0  0
 JEL  CONST_49  O3'  C3'  C2'  C1'   180.00   0.0  0
 JEL  CONST_50  O3'  C3'  C4'  C5'   180.00   0.0  0
 JEL  CONST_51  H6   C9   C7   N1      0.00   0.0  0
 JEL  CONST_52  H4   CAB  C6   N1      0.00   0.0  0
 JEL  CONST_53  H1   C8   CAA  C6    180.00   0.0  0
 JEL  CONST_54  H3   C3   CAB  C6    180.00   0.0  0
 JEL  CONST_55  H7   C11  CAC  C7    180.00   0.0  0
 JEL  CONST_56  H3   C3   C2   C8    180.00   0.0  0
 JEL  CONST_57  H6   C9   N2   C10   180.00   0.0  0
 JEL  CONST_58  H13  C17  C18  C13   180.00   0.0  0
 JEL  CONST_59  H13  C17  C16  C15   180.00   0.0  0
 JEL  CONST_60  H17  C2'  C1'  C22   180.00   0.0  0
 JEL  CONST_61  H15  C4'  C5'  C22   180.00   0.0  0
 JEL  CONST_62  H12  C16  C15  C14   180.00   0.0  0
 JEL  CONST_63  H14  C18  C13  C14   180.00   0.0  0
 JEL  CONST_64  H11  C14  C15  C16   180.00   0.0  0
 JEL  CONST_65  H14  C18  C17  C16   180.00   0.0  0
 JEL  CONST_66  H12  C16  C17  C18   180.00   0.0  0
 JEL  CONST_67  H11  C14  C13  C18   180.00   0.0  0
 JEL  CONST_68  H4   CAB  C3   C2    180.00   0.0  0
 JEL  CONST_69  H15  C4'  C3'  C2'   180.00   0.0  0
 JEL  CONST_70  H1   C8   C2   C3    180.00   0.0  0
 JEL  CONST_71  H16  C1'  C2'  C3'   180.00   0.0  0
 JEL  CONST_72  H17  C2'  C3'  C4'   180.00   0.0  0
 JEL  CONST_73  H16  C1'  C22  C5'   180.00   0.0  0
 JEL  CONST_74  H5   N1   C7   C9      0.00   0.0  0
 JEL  CONST_75  H7   C11  CAC  CAA     0.00   0.0  0
 JEL  CONST_76  H2   C2   C8   CAA   180.00   0.0  0
 JEL  CONST_77  H5   N1   C6   CAA   180.00   0.0  0
 JEL  CONST_78  H4   CAB  C6   CAA   180.00   0.0  0
 JEL  CONST_79  H5   N1   C6   CAB     0.00   0.0  0
 JEL  CONST_80  H2   C2   C3   CAB   180.00   0.0  0
 JEL  CONST_81  H1   C8   CAA  CAC     0.00   0.0  0
 JEL  CONST_82  H6   C9   C7   CAC   180.00   0.0  0
 JEL  CONST_83  H5   N1   C7   CAC   180.00   0.0  0
 JEL  CONST_84  H7   C11  C10  N2    180.00   0.0  0
 JEL  CONST_85  H15  C4'  C5'  O5'     0.00   0.0  0
 JEL  CONST_86  H16  C1'  C22  OP3     0.00   0.0  0
 JEL  CONST_87  C11  C10  N3   C4      0.00   0.0  0
 JEL  CONST_88  N2   C10  N3   C4    180.00   0.0  0
 JEL  Var_01    O5'  C25  OP3  C22   -13.87  30.0  1
 JEL  Var_02    C25  O5'  C5'  C22    -8.57  30.0  1
 JEL  Var_03    C25  OP3  C22  C1'  -172.58  30.0  1
 JEL  Var_04    C5'  C22  OP3  C25     8.78  30.0  1
 JEL  Var_05    C4'  C5'  O5'  C25   172.66  30.0  1
 JEL  Var_06    OP3  C25  O5'  C5'    13.80  30.0  1
 JEL  Var_07    C2'  C3'  O3'  C15   116.81  30.0  2
 JEL  Var_08    C4'  C3'  O3'  C15   -65.18  30.0  2
 JEL  Var_09    C3'  O3'  C15  C14   161.22  30.0  2
 JEL  Var_10    C3'  O3'  C15  C16   -20.38  30.0  2
 JEL  Var_11    H18  C25  OP3  C22   105.21  30.0  1
 JEL  Var_12    H19  C25  OP3  C22  -132.92  30.0  1
 JEL  Var_13    H18  C25  O5'  C5'  -105.47  30.0  1
 JEL  Var_14    H19  C25  O5'  C5'   132.92  30.0  1
 JEL  Var_15    C14  C13  C4   N3    129.55  30.0  2
 JEL  Var_16    C18  C13  C4   N3    -51.90  30.0  2
 JEL  Var_17    C13  C4   N3   C10   173.54  30.0  1
 JEL  Var_18    H10  C4   C13  C14  -111.25  30.0  2
 JEL  Var_19    H9   C4   C13  C14     4.56  30.0  2
 JEL  Var_20    H10  C4   C13  C18    67.29  30.0  2
 JEL  Var_21    H9   C4   C13  C18  -176.90  30.0  2
 JEL  Var_22    H10  C4   N3   C10    54.65  30.0  1
 JEL  Var_23    H9   C4   N3   C10   -63.11  30.0  1
 JEL  Var_24    H8   N3   C4   C13   -42.98  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
 JEL  plan-1  C4   0.020
 JEL  plan-1  C13  0.020
 JEL  plan-1  C15  0.020
 JEL  plan-1  C17  0.020
 JEL  plan-1  C14  0.020
 JEL  plan-1  C16  0.020
 JEL  plan-1  C18  0.020
 JEL  plan-1  O3'  0.020
 JEL  plan-1  H13  0.020
 JEL  plan-1  H11  0.020
 JEL  plan-1  H12  0.020
 JEL  plan-1  H14  0.020
 JEL  plan-2  C22  0.020
 JEL  plan-2  C1'  0.020
 JEL  plan-2  C2'  0.020
 JEL  plan-2  C3'  0.020
 JEL  plan-2  C4'  0.020
 JEL  plan-2  C5'  0.020
 JEL  plan-2  O3'  0.020
 JEL  plan-2  O5'  0.020
 JEL  plan-2  OP3  0.020
 JEL  plan-2  H17  0.020
 JEL  plan-2  H15  0.020
 JEL  plan-2  H16  0.020
 JEL  plan-3  N1   0.020
 JEL  plan-3  N3   0.020
 JEL  plan-3  C6   0.020
 JEL  plan-3  C7   0.020
 JEL  plan-3  C8   0.020
 JEL  plan-3  C10  0.020
 JEL  plan-3  C11  0.020
 JEL  plan-3  C2   0.020
 JEL  plan-3  C3   0.020
 JEL  plan-3  C9   0.020
 JEL  plan-3  CAA  0.020
 JEL  plan-3  CAB  0.020
 JEL  plan-3  CAC  0.020
 JEL  plan-3  N2   0.020
 JEL  plan-3  H5   0.020
 JEL  plan-3  H1   0.020
 JEL  plan-3  H7   0.020
 JEL  plan-3  H2   0.020
 JEL  plan-3  H3   0.020
 JEL  plan-3  H6   0.020
 JEL  plan-3  H4   0.020
 JEL  plan-4  N3   0.020
 JEL  plan-4  C4   0.020
 JEL  plan-4  C10  0.020
 JEL  plan-4  H8   0.020

