# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 01:23:18 2022
#   Inital geometry file: a 131 line input string
#   Ligand name: ~{N}-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25
#
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
 EKF  EKF  "N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine"
  ligand  54  30  .  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_EKF
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
 EKF  C1   C  CR16  0  -0.092  30.8642  -75.2850  6.1829
 EKF  C2   C  CR6   0  -0.075  31.7026  -75.6271  7.2053
 EKF  C3   C  CR56  0   0.458  32.2896  -74.5255  7.8867
 EKF  C12  C  CH2   0  -0.361  30.0488  -71.4428  4.9137
 EKF  C13  C  CR6   0   0.056  28.5715  -71.6609  5.1210
 EKF  C14  C  CR16  0  -0.319  27.9567  -71.4484  6.3570
 EKF  C15  C  CR16  0  -0.245  26.5880  -71.6265  6.5049
 EKF  C16  C  CR16  0  -0.369  25.7825  -72.0125  5.4358
 EKF  C17  C  CR56  0   0.419  26.4085  -72.2129  4.2188
 EKF  C18  C  CR56  0  -0.071  27.7763  -72.0383  4.0542
 EKF  C20  C  CH2   0  -0.180  26.7295  -72.5395  2.0067
 EKF  C21  C  CH2   0  -0.538  28.1242  -72.3869  2.6356
 EKF  C22  C  CR16  0  -0.301  30.9550  -77.9627  7.6211
 EKF  C23  C  CR16  0  -0.283  31.2159  -79.2863  7.9412
 EKF  C24  C  CR6   0   0.109  32.5084  -79.7151  8.2337
 EKF  C25  C  CR16  0  -0.281  33.5297  -78.7679  8.2086
 EKF  C26  C  CR16  0  -0.289  33.2770  -77.4426  7.8923
 EKF  C27  C  CH2   0  -0.404  32.8039  -81.1678  8.5294
 EKF  C29  C  CH3   0  -0.516  34.2408  -81.6312  6.6282
 EKF  C30  C  CH3   0  -0.518  31.9119  -82.1811  6.5079
 EKF  C9   C  CR15  0   0.048  32.6672  -72.4264  8.3153
 EKF  O19  O  O     0  -0.489  25.7841  -72.6032  3.0898
 EKF  N8   N  N     0  -0.293  33.3454  -73.1457  9.1507
 EKF  N28  N  NT    0  -0.383  33.0582  -82.0060  7.3687
 EKF  N6   N  N     0  -0.479  30.5694  -74.0222  5.7942
 EKF  C5   C  CR6   0   0.790  31.1083  -73.0198  6.4203
 EKF  N7   N  N     0  -0.344  33.1202  -74.4551  8.8973
 EKF  C10  C  CR6   0   0.077  31.9833  -77.0198  7.5820
 EKF  N11  N  NH1   0  -0.679  30.8670  -71.7566  6.0616
 EKF  N4   N  N     0  -0.593  31.9656  -73.2498  7.4761
 EKF  H1   H  HCR6  0   0.271  30.3872  -76.0638  5.5989
 EKF  H2   H  HCH2  0   0.267  30.3955  -72.0201  4.0548
 EKF  H3   H  HCH2  0   0.289  30.2341  -70.3938  4.6792
 EKF  H4   H  HCR6  0   0.242  28.5499  -71.1494  7.2122
 EKF  H5   H  HCR6  0   0.252  26.1328  -71.4584  7.4726
 EKF  H6   H  HCR6  0   0.258  24.7161  -72.1516  5.5557
 EKF  H7   H  HCH2  0   0.236  26.4802  -71.6792  1.3817
 EKF  H8   H  HCH2  0   0.265  28.7030  -73.3134  2.5895
 EKF  H9   H  HCR6  0   0.250  29.9361  -77.6548  7.4206
 EKF  H10  H  HCR6  0   0.252  30.3936  -79.9913  7.9815
 EKF  H11  H  HCR6  0   0.250  34.5437  -79.0700  8.4449
 EKF  H12  H  HCR6  0   0.247  34.0953  -76.7353  7.8777
 EKF  H13  H  HCH2  0   0.246  31.9658  -81.6054  9.0790
 EKF  H14  H  HCH2  0   0.245  33.6794  -81.2306  9.1815
 EKF  H15  H  HCH3  0   0.229  35.0978  -81.5622  7.3005
 EKF  H16  H  HCH3  0   0.233  34.4627  -82.3983  5.8840
 EKF  H17  H  HCH3  0   0.195  34.1559  -80.6720  6.0965
 EKF  H18  H  HCH3  0   0.229  31.0507  -82.5107  7.0918
 EKF  H19  H  HCH3  0   0.195  31.6168  -81.2763  5.9562
 EKF  H20  H  HCH3  0   0.233  32.1268  -82.9556  5.7689
 EKF  H21  H  HCR5  0   0.322  32.6499  -71.3494  8.2793
 EKF  H23  H  HNH1  0   0.428  31.2795  -70.9920  6.5682
 EKF  H24  H  HCH2  0   0.243  26.6246  -73.4428  1.4075
 EKF  H25  H  HCH2  0   0.267  28.7061  -71.6169  2.1282

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
 EKF  C20  C21  single    1.538  0.020  1.538
 EKF  C20  O19  single    1.439  0.020  1.439
 EKF  C21  C18  single    1.502  0.020  1.502
 EKF  O19  C17  single    1.348  0.020  1.348
 EKF  C18  C17  aromatic  1.389  0.020  1.389
 EKF  C18  C13  aromatic  1.383  0.020  1.383
 EKF  C17  C16  aromatic  1.383  0.020  1.383
 EKF  C12  C13  single    1.508  0.020  1.508
 EKF  C12  N11  single    1.444  0.020  1.444
 EKF  C13  C14  aromatic  1.397  0.020  1.397
 EKF  C16  C15  aromatic  1.393  0.020  1.393
 EKF  N6   C1   aromatic  1.354  0.020  1.354
 EKF  N6   C5   aromatic  1.299  0.020  1.299
 EKF  C1   C2   aromatic  1.366  0.020  1.366
 EKF  C30  N28  single    1.444  0.020  1.444
 EKF  C14  C15  aromatic  1.388  0.020  1.388
 EKF  N11  C5   single    1.335  0.020  1.335
 EKF  C5   N4   aromatic  1.379  0.020  1.379
 EKF  C29  N28  single    1.445  0.020  1.445
 EKF  C2   C10  single    1.470  0.020  1.470
 EKF  C2   C3   aromatic  1.422  0.020  1.422
 EKF  N28  C27  single    1.454  0.020  1.454
 EKF  C22  C10  aromatic  1.396  0.020  1.396
 EKF  C22  C23  aromatic  1.386  0.020  1.386
 EKF  C10  C26  aromatic  1.396  0.020  1.396
 EKF  N4   C3   aromatic  1.379  0.020  1.379
 EKF  N4   C9   aromatic  1.369  0.020  1.369
 EKF  C23  C24  aromatic  1.393  0.020  1.393
 EKF  C26  C25  aromatic  1.386  0.020  1.386
 EKF  C3   N7   aromatic  1.310  0.020  1.310
 EKF  C24  C25  aromatic  1.393  0.020  1.393
 EKF  C24  C27  single    1.512  0.020  1.512
 EKF  C9   N8   aromatic  1.294  0.020  1.294
 EKF  N7   N8   aromatic  1.353  0.020  1.353
 EKF  C1   H1   single    0.930  0.020  1.080
 EKF  C12  H2   single    0.970  0.020  1.090
 EKF  C12  H3   single    0.970  0.020  1.090
 EKF  C14  H4   single    0.930  0.020  1.080
 EKF  C15  H5   single    0.930  0.020  1.080
 EKF  C16  H6   single    0.930  0.020  1.080
 EKF  C20  H7   single    0.970  0.020  1.090
 EKF  C21  H8   single    0.970  0.020  1.090
 EKF  C22  H9   single    0.930  0.020  1.080
 EKF  C23  H10  single    0.930  0.020  1.080
 EKF  C25  H11  single    0.930  0.020  1.080
 EKF  C26  H12  single    0.930  0.020  1.080
 EKF  C27  H13  single    0.970  0.020  1.090
 EKF  C27  H14  single    0.970  0.020  1.090
 EKF  C29  H15  single    0.970  0.020  1.090
 EKF  C29  H16  single    0.970  0.020  1.090
 EKF  C29  H17  single    0.970  0.020  1.090
 EKF  C30  H18  single    0.970  0.020  1.090
 EKF  C30  H19  single    0.970  0.020  1.090
 EKF  C30  H20  single    0.970  0.020  1.090
 EKF  C9   H21  single    0.930  0.020  1.080
 EKF  N11  H23  single    0.860  0.020  1.020
 EKF  C20  H24  single    0.970  0.020  1.090
 EKF  C21  H25  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
 EKF  H1   C1   N6   114.81  3.000
 EKF  H1   C1   C2   119.57  3.000
 EKF  N6   C1   C2   125.61  3.000
 EKF  C10  C2   C3   122.17  3.000
 EKF  C3   C2   C1   114.71  3.000
 EKF  C10  C2   C1   123.12  3.000
 EKF  N4   C3   N7   109.21  3.000
 EKF  N7   C3   C2   132.30  3.000
 EKF  N4   C3   C2   118.49  3.000
 EKF  H3   C12  H2   106.59  3.000
 EKF  H3   C12  N11  106.47  3.000
 EKF  H2   C12  N11  109.30  3.000
 EKF  H3   C12  C13  109.58  3.000
 EKF  H2   C12  C13  110.06  3.000
 EKF  N11  C12  C13  114.48  3.000
 EKF  C18  C13  C14  118.10  3.000
 EKF  C14  C13  C12  122.07  3.000
 EKF  C18  C13  C12  119.79  3.000
 EKF  H4   C14  C15  119.43  3.000
 EKF  H4   C14  C13  119.99  3.000
 EKF  C15  C14  C13  120.58  3.000
 EKF  H5   C15  C16  119.07  3.000
 EKF  H5   C15  C14  119.33  3.000
 EKF  C16  C15  C14  121.60  3.000
 EKF  H6   C16  C17  121.66  3.000
 EKF  H6   C16  C15  121.36  3.000
 EKF  C17  C16  C15  116.98  3.000
 EKF  O19  C17  C18  113.17  3.000
 EKF  C18  C17  C16  122.13  3.000
 EKF  O19  C17  C16  124.70  3.000
 EKF  C21  C18  C17  108.12  3.000
 EKF  C17  C18  C13  120.61  3.000
 EKF  C21  C18  C13  131.21  3.000
 EKF  H24  C20  H7   108.45  3.000
 EKF  H24  C20  O19  108.31  3.000
 EKF  H7   C20  O19  108.40  3.000
 EKF  H24  C20  C21  113.25  3.000
 EKF  H7   C20  C21  111.28  3.000
 EKF  O19  C20  C21  107.01  3.000
 EKF  H25  C21  H8   107.23  3.000
 EKF  H25  C21  C20  111.33  3.000
 EKF  H8   C21  C20  112.26  3.000
 EKF  H25  C21  C18  113.54  3.000
 EKF  H8   C21  C18  111.05  3.000
 EKF  C20  C21  C18  101.50  3.000
 EKF  H9   C22  C10  119.72  3.000
 EKF  H9   C22  C23  119.42  3.000
 EKF  C10  C22  C23  120.85  3.000
 EKF  H10  C23  C24  119.73  3.000
 EKF  H10  C23  C22  119.13  3.000
 EKF  C24  C23  C22  121.13  3.000
 EKF  C27  C24  C25  120.90  3.000
 EKF  C27  C24  C23  121.22  3.000
 EKF  C25  C24  C23  117.85  3.000
 EKF  H11  C25  C26  119.14  3.000
 EKF  H11  C25  C24  119.49  3.000
 EKF  C26  C25  C24  121.37  3.000
 EKF  H12  C26  C10  120.00  3.000
 EKF  H12  C26  C25  119.37  3.000
 EKF  C10  C26  C25  120.63  3.000
 EKF  H14  C27  H13  106.92  3.000
 EKF  H14  C27  N28  107.63  3.000
 EKF  H13  C27  N28  107.73  3.000
 EKF  H14  C27  C24  109.17  3.000
 EKF  H13  C27  C24  109.46  3.000
 EKF  N28  C27  C24  115.59  3.000
 EKF  H17  C29  H16  107.39  3.000
 EKF  H17  C29  H15  107.66  3.000
 EKF  H16  C29  H15  107.75  3.000
 EKF  H17  C29  N28  114.25  3.000
 EKF  H16  C29  N28  109.48  3.000
 EKF  H15  C29  N28  110.08  3.000
 EKF  H20  C30  H19  107.27  3.000
 EKF  H20  C30  H18  107.64  3.000
 EKF  H19  C30  H18  107.76  3.000
 EKF  H20  C30  N28  109.47  3.000
 EKF  H19  C30  N28  114.34  3.000
 EKF  H18  C30  N28  110.12  3.000
 EKF  H21  C9   N4   124.91  3.000
 EKF  H21  C9   N8   125.82  3.000
 EKF  N4   C9   N8   109.27  3.000
 EKF  C20  O19  C17  108.25  3.000
 EKF  N7   N8   C9   109.26  3.000
 EKF  C30  N28  C29  112.06  3.000
 EKF  C29  N28  C27  113.75  3.000
 EKF  C30  N28  C27  114.01  3.000
 EKF  C5   N6   C1   119.41  3.000
 EKF  N4   C5   N11  118.40  3.000
 EKF  N4   C5   N6   119.88  3.000
 EKF  N11  C5   N6   121.71  3.000
 EKF  N8   N7   C3   107.58  3.000
 EKF  C26  C10  C22  118.16  3.000
 EKF  C26  C10  C2   121.40  3.000
 EKF  C22  C10  C2   120.44  3.000
 EKF  H23  N11  C5   120.66  3.000
 EKF  H23  N11  C12  117.88  3.000
 EKF  C5   N11  C12  121.43  3.000
 EKF  C5   N4   C9   133.43  3.000
 EKF  C9   N4   C3   104.68  3.000
 EKF  C5   N4   C3   121.89  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
 EKF  CONST_01  N4   C5   N6   C1      0.00   0.0  0
 EKF  CONST_04  N4   C3   C2   C1      0.00   0.0  0
 EKF  CONST_05  N7   C3   C2   C1    180.00   0.0  0
 EKF  CONST_06  C5   N6   C1   C2      0.00   0.0  0
 EKF  CONST_07  C23  C22  C10  C2    180.00   0.0  0
 EKF  CONST_08  C25  C26  C10  C2    180.00   0.0  0
 EKF  CONST_09  C5   N4   C3   C2      0.00   0.0  0
 EKF  CONST_10  C9   N4   C3   C2    180.00   0.0  0
 EKF  CONST_11  N8   N7   C3   C2    180.00   0.0  0
 EKF  CONST_12  N6   C1   C2   C3      0.00   0.0  0
 EKF  CONST_15  N6   C5   N4   C3      0.00   0.0  0
 EKF  CONST_16  N8   C9   N4   C3      0.00   0.0  0
 EKF  CONST_17  C9   N8   N7   C3      0.00   0.0  0
 EKF  CONST_18  C16  C17  C18  C13     0.00   0.0  0
 EKF  CONST_19  C16  C15  C14  C13     0.00   0.0  0
 EKF  CONST_20  C17  C18  C13  C14     0.00   0.0  0
 EKF  CONST_21  C17  C16  C15  C14     0.00   0.0  0
 EKF  CONST_22  C18  C17  C16  C15     0.00   0.0  0
 EKF  CONST_23  C18  C13  C14  C15     0.00   0.0  0
 EKF  CONST_24  C25  C26  C10  C22     0.00   0.0  0
 EKF  CONST_25  C25  C24  C23  C22     0.00   0.0  0
 EKF  CONST_26  C26  C10  C22  C23     0.00   0.0  0
 EKF  CONST_27  C26  C25  C24  C23     0.00   0.0  0
 EKF  CONST_28  C10  C22  C23  C24     0.00   0.0  0
 EKF  CONST_29  C10  C26  C25  C24     0.00   0.0  0
 EKF  CONST_30  N6   C5   N4   C9    180.00   0.0  0
 EKF  CONST_31  N7   C3   N4   C9      0.00   0.0  0
 EKF  CONST_32  C5   N4   C9   N8    180.00   0.0  0
 EKF  CONST_33  N4   C3   N7   N8      0.00   0.0  0
 EKF  CONST_34  C10  C2   C1   N6    180.00   0.0  0
 EKF  CONST_35  N7   C3   N4   C5    180.00   0.0  0
 EKF  CONST_36  C10  C2   C3   N7      0.00   0.0  0
 EKF  CONST_37  N4   C9   N8   N7      0.00   0.0  0
 EKF  CONST_38  N4   C3   C2   C10   180.00   0.0  0
 EKF  CONST_39  N11  C5   N6   C1    180.00   0.0  0
 EKF  CONST_40  N11  C5   N4   C3    180.00   0.0  0
 EKF  CONST_41  C21  C18  C13  C12     0.00   0.0  0
 EKF  CONST_42  C17  C18  C13  C12   180.00   0.0  0
 EKF  CONST_43  C15  C14  C13  C12   180.00   0.0  0
 EKF  CONST_44  C27  C24  C23  C22   180.00   0.0  0
 EKF  CONST_45  C27  C24  C25  C26   180.00   0.0  0
 EKF  CONST_46  N11  C5   N4   C9      0.00   0.0  0
 EKF  CONST_47  H9   C22  C10  C2      0.00   0.0  0
 EKF  CONST_48  H12  C26  C10  C2      0.00   0.0  0
 EKF  CONST_49  H1   C1   C2   C3    180.00   0.0  0
 EKF  CONST_50  H21  C9   N4   C3    180.00   0.0  0
 EKF  CONST_51  H5   C15  C14  C13   180.00   0.0  0
 EKF  CONST_52  H6   C16  C15  C14   180.00   0.0  0
 EKF  CONST_53  H4   C14  C15  C16   180.00   0.0  0
 EKF  CONST_54  H5   C15  C16  C17   180.00   0.0  0
 EKF  CONST_55  H6   C16  C17  C18   180.00   0.0  0
 EKF  CONST_56  H4   C14  C13  C18   180.00   0.0  0
 EKF  CONST_57  H12  C26  C10  C22   180.00   0.0  0
 EKF  CONST_58  H11  C25  C24  C23   180.00   0.0  0
 EKF  CONST_59  H9   C22  C23  C24   180.00   0.0  0
 EKF  CONST_60  H12  C26  C25  C24   180.00   0.0  0
 EKF  CONST_61  H10  C23  C24  C25   180.00   0.0  0
 EKF  CONST_62  H9   C22  C10  C26   180.00   0.0  0
 EKF  CONST_63  H6   C16  C17  O19     0.00   0.0  0
 EKF  CONST_64  H1   C1   N6   C5    180.00   0.0  0
 EKF  CONST_65  H21  C9   N4   C5      0.00   0.0  0
 EKF  CONST_66  H21  C9   N8   N7    180.00   0.0  0
 EKF  CONST_67  H1   C1   C2   C10     0.00   0.0  0
 EKF  CONST_68  H10  C23  C22  C10   180.00   0.0  0
 EKF  CONST_69  H11  C25  C26  C10   180.00   0.0  0
 EKF  CONST_70  N6   C5   N11  C12     0.00   0.0  0
 EKF  CONST_71  N4   C5   N11  C12   180.00   0.0  0
 EKF  CONST_72  H23  N11  C5   N6    180.00   0.0  0
 EKF  CONST_73  H23  N11  C5   N4      0.00   0.0  0
 EKF  Var_01    C20  C21  C18  C13  -173.75  30.0  1
 EKF  Var_02    C20  O19  C17  C16   172.92  30.0  1
 EKF  Var_03    C21  C20  O19  C17    13.47  30.0  1
 EKF  Var_04    C20  C21  C18  C17     9.17  30.0  1
 EKF  Var_05    O19  C20  C21  C18   -13.50  30.0  1
 EKF  Var_06    C20  O19  C17  C18    -7.77  30.0  1
 EKF  Var_07    H8   C21  C18  C13    66.74  30.0  1
 EKF  Var_08    H25  C21  C18  C13   -54.18  30.0  1
 EKF  Var_09    H7   C20  O19  C17  -106.64  30.0  1
 EKF  Var_10    H24  C20  O19  C17   135.88  30.0  1
 EKF  Var_11    H8   C21  C18  C17  -110.33  30.0  1
 EKF  Var_12    H25  C21  C18  C17   128.75  30.0  1
 EKF  Var_13    H7   C20  C21  C18   104.75  30.0  1
 EKF  Var_14    H24  C20  C21  C18  -132.77  30.0  1
 EKF  Var_15    H8   C21  C20  O19   105.14  30.0  1
 EKF  Var_16    H25  C21  C20  O19  -134.62  30.0  1
 EKF  Var_17    C5   N11  C12  C13    74.09  30.0  3
 EKF  Var_18    N11  C12  C13  C14    33.77  30.0  2
 EKF  Var_19    N11  C12  C13  C18  -148.53  30.0  2
 EKF  Var_20    N28  C27  C24  C23    86.15  30.0  2
 EKF  Var_21    N28  C27  C24  C25   -92.03  30.0  2
 EKF  Var_22    H2   C12  C13  C14   157.35  30.0  2
 EKF  Var_23    H3   C12  C13  C14   -85.74  30.0  2
 EKF  Var_24    H2   C12  C13  C18   -24.96  30.0  2
 EKF  Var_25    H3   C12  C13  C18    91.95  30.0  2
 EKF  Var_26    H13  C27  C24  C23   -35.67  30.0  2
 EKF  Var_27    H14  C27  C24  C23  -152.38  30.0  2
 EKF  Var_28    H13  C27  C24  C25   146.15  30.0  2
 EKF  Var_29    H14  C27  C24  C25    29.43  30.0  2
 EKF  Var_30    C30  N28  C27  C24   -66.31  30.0  1
 EKF  Var_31    C29  N28  C27  C24    63.87  30.0  1
 EKF  Var_32    H23  N11  C12  C13  -108.01  30.0  3
 EKF  Var_33    H2   C12  N11  C5    -49.89  30.0  2
 EKF  Var_34    H3   C12  N11  C5   -164.66  30.0  2
 EKF  Var_35    H18  C30  N28  C27   -51.76  30.0  3
 EKF  Var_36    H19  C30  N28  C27    69.73  30.0  3
 EKF  Var_37    H20  C30  N28  C27  -169.91  30.0  3
 EKF  Var_38    H15  C29  N28  C27    52.01  30.0  3
 EKF  Var_39    H16  C29  N28  C27   170.28  30.0  3
 EKF  Var_40    H17  C29  N28  C27   -69.25  30.0  3
 EKF  Var_41    H18  C30  N28  C29   177.22  30.0  3
 EKF  Var_42    H19  C30  N28  C29   -61.29  30.0  3
 EKF  Var_43    H20  C30  N28  C29    59.07  30.0  3
 EKF  Var_44    H13  C27  N28  C29  -173.39  30.0  3
 EKF  Var_45    H14  C27  N28  C29   -58.42  30.0  3
 EKF  Var_46    H15  C29  N28  C30  -176.84  30.0  3
 EKF  Var_47    H16  C29  N28  C30   -58.57  30.0  3
 EKF  Var_48    H17  C29  N28  C30    61.90  30.0  3
 EKF  Var_49    H13  C27  N28  C30    56.43  30.0  3
 EKF  Var_50    H14  C27  N28  C30   171.40  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
 EKF  plan-1  C2   0.020
 EKF  plan-1  C22  0.020
 EKF  plan-1  C23  0.020
 EKF  plan-1  C24  0.020
 EKF  plan-1  C25  0.020
 EKF  plan-1  C26  0.020
 EKF  plan-1  C27  0.020
 EKF  plan-1  C10  0.020
 EKF  plan-1  H9   0.020
 EKF  plan-1  H10  0.020
 EKF  plan-1  H11  0.020
 EKF  plan-1  H12  0.020
 EKF  plan-2  C12  0.020
 EKF  plan-2  C13  0.020
 EKF  plan-2  C14  0.020
 EKF  plan-2  C15  0.020
 EKF  plan-2  C16  0.020
 EKF  plan-2  C17  0.020
 EKF  plan-2  C18  0.020
 EKF  plan-2  C21  0.020
 EKF  plan-2  O19  0.020
 EKF  plan-2  H4   0.020
 EKF  plan-2  H5   0.020
 EKF  plan-2  H6   0.020
 EKF  plan-3  C1   0.020
 EKF  plan-3  N6   0.020
 EKF  plan-3  C5   0.020
 EKF  plan-4  C12  0.020
 EKF  plan-4  C5   0.020
 EKF  plan-4  N11  0.020
 EKF  plan-4  H23  0.020
 EKF  plan-5  C2   0.020
 EKF  plan-5  C3   0.020
 EKF  plan-5  C9   0.020
 EKF  plan-5  N8   0.020
 EKF  plan-5  C5   0.020
 EKF  plan-5  N7   0.020
 EKF  plan-5  N4   0.020
 EKF  plan-5  H21  0.020

