# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 05:31:30 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: 7-[5-S-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ncccc1CNCCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34
#
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
 EJB  EJB  "7-[5-S-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine"
  ligand  65  33  .  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_EJB
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
 EJB  C17  C  CR6   0   0.217  28.1064  17.7528  25.0434
 EJB  C20  C  CR16  0  -0.086  28.3830  17.5868  22.7737
 EJB  C21  C  CR16  0  -0.327  29.3258  16.5849  22.8977
 EJB  C22  C  CR16  0  -0.179  29.6592  16.1582  24.1757
 EJB  C11  C  CH2   0  -0.562  32.6350  13.0227  26.8757
 EJB  C12  C  CH2   0  -0.443  31.3291  12.3603  27.3002
 EJB  C14  C  CH2   0  -0.294  29.3670  13.8873  26.6267
 EJB  C19  C  CH3   0  -0.652  26.4743  19.5580  25.8232
 EJB  C1   C  CR16  0   0.042  39.7988   8.2130  25.7057
 EJB  O1   O  OH1   0  -0.665  36.6596  13.6576  24.2916
 EJB  C8   C  CH1   0  -0.051  35.7416  13.2324  25.2671
 EJB  C7   C  CH1   0  -0.008  35.7177  11.7118  25.2497
 EJB  O    O  OH1   0  -0.649  35.7405  11.1867  23.9597
 EJB  C9   C  CH1   0   0.047  36.2493  13.5189  26.6908
 EJB  O2   O  O2    0  -0.490  36.9622  12.3578  27.1068
 EJB  C6   C  CH1   0   0.188  36.9635  11.3956  26.0840
 EJB  N3   N  NR5   0  -0.558  36.9784  10.0838  26.6625
 EJB  C2   C  CR56  0   0.509  37.9503   9.1482  26.4686
 EJB  N2   N  N     0  -0.463  39.0336   9.2860  25.7014
 EJB  N1   N  N     0  -0.476  39.6105   7.0687  26.3588
 EJB  C5   C  CR15  0  -0.009  36.0372   9.5635  27.5296
 EJB  C4   C  CR15  0  -0.440  36.3902   8.3003  27.8895
 EJB  C3   C  CR56  0  -0.085  37.6156   8.0167  27.2143
 EJB  C    C  CR6   0   0.443  38.5212   6.9415  27.1228
 EJB  N    N  NH2   0  -0.824  38.3300   5.7850  27.7686
 EJB  C10  C  CH2   0  -0.595  35.2023  13.8956  27.7268
 EJB  S    S  S2    0  -0.023  33.9237  12.6691  28.1108
 EJB  C13  C  CH2   0  -0.434  30.1838  12.6402  26.3191
 EJB  N4   N  NH1   0  -0.604  30.1752  15.0929  26.7253
 EJB  C16  C  CR6   0   0.004  29.0459  16.7338  25.2769
 EJB  N5   N  N     0  -0.429  27.7930  18.1577  23.8189
 EJB  C18  C  CH2   0  -0.509  27.4252  18.4354  26.2013
 EJB  H1   H  HCR6  0   0.252  28.0897  17.9511  21.7949
 EJB  H2   H  HCR6  0   0.259  29.7879  16.1505  22.0216
 EJB  H3   H  HCR6  0   0.262  30.3947  15.3778  24.3230
 EJB  H4   H  HCH2  0   0.257  32.9281  12.6392  25.8967
 EJB  H5   H  HCH2  0   0.266  32.5223  14.1031  26.7878
 EJB  H6   H  HCH2  0   0.233  31.0525  12.6892  28.3069
 EJB  H7   H  HCH2  0   0.244  31.4931  11.2822  27.3677
 EJB  H8   H  HCH2  0   0.233  28.6414  14.0275  25.8214
 EJB  H9   H  HCH2  0   0.208  28.7762  13.7225  27.5407
 EJB  H10  H  HCH3  0   0.227  26.0422  19.9950  26.7235
 EJB  H11  H  HCH3  0   0.221  26.9843  20.3514  25.2779
 EJB  H12  H  HCH3  0   0.221  25.6553  19.2023  25.1992
 EJB  H14  H  HOH1  0   0.454  36.7126  14.6181  24.3228
 EJB  H15  H  HCH1  0   0.250  34.7505  13.6697  25.0964
 EJB  H16  H  HCH1  0   0.243  34.8333  11.3805  25.8105
 EJB  H17  H  HOH1  0   0.458  35.5086  10.2541  24.0098
 EJB  H18  H  HCH1  0   0.250  36.9464  14.3664  26.6498
 EJB  H19  H  HCH1  0   0.249  37.8609  11.4661  25.4594
 EJB  H20  H  HCR5  0   0.294  35.1873  10.1539  27.8348
 EJB  H21  H  HCR5  0   0.254  35.8396   7.6590  28.5591
 EJB  H22  H  HNH2  0   0.397  39.0252   5.0606  27.7168
 EJB  H23  H  HNH2  0   0.409  37.5617   5.6550  28.4023
 EJB  H24  H  HCH2  0   0.291  35.7068  14.0929  28.6744
 EJB  H25  H  HCH2  0   0.279  34.7196  14.8296  27.4312
 EJB  H26  H  HCH2  0   0.235  29.4961  11.7917  26.3203
 EJB  H27  H  HCH2  0   0.223  30.5818  12.7064  25.3017
 EJB  H28  H  HNH1  0   0.362  30.6952  15.0774  27.5925
 EJB  H32  H  HCH2  0   0.248  26.8857  17.6831  26.7867
 EJB  H33  H  HCH2  0   0.245  28.1912  18.8226  26.8818
 EJB  C15  C  CH2   0  -0.342  29.3945  16.3099  26.6835
 EJB  H13  H  HCR6  0   0.243  40.6992   8.2631  25.1016
 EJB  H30  H  HCH2  0   0.217  28.4710  16.2364  27.2780
 EJB  H31  H  HCH2  0   0.259  29.9784  17.1090  27.1514

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
 EJB  O1   C8   single    1.405  0.020  1.405
 EJB  O    C7   single    1.393  0.020  1.393
 EJB  C21  C22  aromatic  1.388  0.020  1.388
 EJB  C21  C20  aromatic  1.381  0.020  1.381
 EJB  C13  C14  single    1.522  0.020  1.522
 EJB  C13  C12  single    1.534  0.020  1.534
 EJB  C8   C7   single    1.521  0.020  1.521
 EJB  C8   C9   single    1.539  0.020  1.539
 EJB  C22  C16  aromatic  1.386  0.020  1.386
 EJB  C20  N5   aromatic  1.329  0.020  1.329
 EJB  C14  N4   single    1.455  0.020  1.455
 EJB  C7   C6   single    1.532  0.020  1.532
 EJB  C12  C11  single    1.525  0.020  1.525
 EJB  N4   C15  single    1.447  0.020  1.447
 EJB  C11  S    single    1.820  0.020  1.820
 EJB  C9   O2   single    1.425  0.020  1.425
 EJB  C9   C10  single    1.520  0.020  1.520
 EJB  C16  C17  aromatic  1.406  0.020  1.406
 EJB  C16  C15  single    1.510  0.020  1.510
 EJB  N5   C17  aromatic  1.327  0.020  1.327
 EJB  C6   O2   single    1.404  0.020  1.404
 EJB  C6   N3   single    1.434  0.020  1.434
 EJB  S    C10  single    1.813  0.020  1.813
 EJB  C17  C18  single    1.507  0.020  1.507
 EJB  N3   C5   aromatic  1.381  0.020  1.381
 EJB  N3   C2   aromatic  1.363  0.020  1.363
 EJB  C5   C4   aromatic  1.360  0.020  1.360
 EJB  N2   C2   aromatic  1.335  0.020  1.335
 EJB  N2   C1   aromatic  1.318  0.020  1.318
 EJB  C18  C19  single    1.519  0.020  1.519
 EJB  C2   C3   aromatic  1.396  0.020  1.396
 EJB  C1   N1   aromatic  1.331  0.020  1.331
 EJB  C4   C3   aromatic  1.428  0.020  1.428
 EJB  C3   C    aromatic  1.409  0.020  1.409
 EJB  N1   C    aromatic  1.337  0.020  1.337
 EJB  C    N    single    1.338  0.020  1.338
 EJB  C20  H1   single    0.930  0.020  1.080
 EJB  C21  H2   single    0.930  0.020  1.080
 EJB  C22  H3   single    0.930  0.020  1.080
 EJB  C11  H4   single    0.970  0.020  1.090
 EJB  C11  H5   single    0.970  0.020  1.090
 EJB  C12  H6   single    0.970  0.020  1.090
 EJB  C12  H7   single    0.970  0.020  1.090
 EJB  C14  H8   single    0.970  0.020  1.090
 EJB  C14  H9   single    0.970  0.020  1.090
 EJB  C19  H10  single    0.970  0.020  1.090
 EJB  C19  H11  single    0.970  0.020  1.090
 EJB  C19  H12  single    0.970  0.020  1.090
 EJB  C1   H13  single    0.930  0.020  1.080
 EJB  O1   H14  single    0.850  0.020  0.980
 EJB  C8   H15  single    0.970  0.020  1.090
 EJB  C7   H16  single    0.970  0.020  1.090
 EJB  O    H17  single    0.850  0.020  0.980
 EJB  C9   H18  single    0.970  0.020  1.090
 EJB  C6   H19  single    0.970  0.020  1.090
 EJB  C5   H20  single    0.930  0.020  1.080
 EJB  C4   H21  single    0.930  0.020  1.080
 EJB  N    H22  single    0.860  0.020  1.020
 EJB  N    H23  single    0.860  0.020  1.020
 EJB  C10  H24  single    0.970  0.020  1.090
 EJB  C10  H25  single    0.970  0.020  1.090
 EJB  C13  H26  single    0.970  0.020  1.090
 EJB  C13  H27  single    0.970  0.020  1.090
 EJB  N4   H28  single    0.890  0.020  1.040
 EJB  C15  H30  single    0.970  0.020  1.090
 EJB  C15  H31  single    0.970  0.020  1.090
 EJB  C18  H32  single    0.970  0.020  1.090
 EJB  C18  H33  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
 EJB  C18  C17  N5   117.65  3.000
 EJB  C18  C17  C16  120.19  3.000
 EJB  N5   C17  C16  122.16  3.000
 EJB  H1   C20  N5   116.44  3.000
 EJB  H1   C20  C21  120.60  3.000
 EJB  N5   C20  C21  122.95  3.000
 EJB  H2   C21  C22  121.31  3.000
 EJB  H2   C21  C20  120.68  3.000
 EJB  C22  C21  C20  118.01  3.000
 EJB  H3   C22  C16  119.48  3.000
 EJB  H3   C22  C21  120.67  3.000
 EJB  C16  C22  C21  119.84  3.000
 EJB  H5   C11  H4   107.68  3.000
 EJB  H5   C11  S    108.70  3.000
 EJB  H4   C11  S    110.51  3.000
 EJB  H5   C11  C12  111.38  3.000
 EJB  H4   C11  C12  109.10  3.000
 EJB  S    C11  C12  109.46  3.000
 EJB  H7   C12  H6   106.12  3.000
 EJB  H7   C12  C13  109.36  3.000
 EJB  H6   C12  C13  110.16  3.000
 EJB  H7   C12  C11  108.51  3.000
 EJB  H6   C12  C11  110.00  3.000
 EJB  C13  C12  C11  112.47  3.000
 EJB  H9   C14  H8   105.94  3.000
 EJB  H9   C14  N4   111.46  3.000
 EJB  H8   C14  N4   108.21  3.000
 EJB  H9   C14  C13  109.46  3.000
 EJB  H8   C14  C13  108.21  3.000
 EJB  N4   C14  C13  113.24  3.000
 EJB  H12  C19  H11  107.64  3.000
 EJB  H12  C19  H10  107.82  3.000
 EJB  H11  C19  H10  107.88  3.000
 EJB  H12  C19  C18  111.83  3.000
 EJB  H11  C19  C18  111.70  3.000
 EJB  H10  C19  C18  109.80  3.000
 EJB  H13  C1   N1   115.48  3.000
 EJB  H13  C1   N2   116.25  3.000
 EJB  N1   C1   N2   128.27  3.000
 EJB  H14  O1   C8   108.39  3.000
 EJB  H15  C8   C9   111.59  3.000
 EJB  H15  C8   C7   112.50  3.000
 EJB  C9   C8   C7   101.65  3.000
 EJB  H15  C8   O1   111.20  3.000
 EJB  C9   C8   O1   111.74  3.000
 EJB  C7   C8   O1   107.75  3.000
 EJB  H16  C7   C6   108.33  3.000
 EJB  H16  C7   O    111.85  3.000
 EJB  C6   C7   O    114.40  3.000
 EJB  H16  C7   C8   107.96  3.000
 EJB  C6   C7   C8   100.80  3.000
 EJB  O    C7   C8   112.78  3.000
 EJB  H17  O    C7   108.26  3.000
 EJB  H18  C9   C10  105.75  3.000
 EJB  H18  C9   O2   108.80  3.000
 EJB  C10  C9   O2   110.34  3.000
 EJB  H18  C9   C8   108.58  3.000
 EJB  C10  C9   C8   116.71  3.000
 EJB  O2   C9   C8   106.47  3.000
 EJB  C6   O2   C9   110.26  3.000
 EJB  H19  C6   N3   106.28  3.000
 EJB  H19  C6   O2   111.84  3.000
 EJB  N3   C6   O2   109.45  3.000
 EJB  H19  C6   C7   110.01  3.000
 EJB  N3   C6   C7   114.64  3.000
 EJB  O2   C6   C7   104.74  3.000
 EJB  C5   N3   C2   108.46  3.000
 EJB  C2   N3   C6   125.31  3.000
 EJB  C5   N3   C6   126.21  3.000
 EJB  C3   C2   N2   125.83  3.000
 EJB  C3   C2   N3   108.03  3.000
 EJB  N2   C2   N3   126.14  3.000
 EJB  C2   N2   C1   112.67  3.000
 EJB  C    N1   C1   118.53  3.000
 EJB  H20  C5   C4   129.63  3.000
 EJB  H20  C5   N3   120.54  3.000
 EJB  C4   C5   N3   109.82  3.000
 EJB  H21  C4   C3   127.87  3.000
 EJB  H21  C4   C5   125.74  3.000
 EJB  C3   C4   C5   106.39  3.000
 EJB  C    C3   C4   137.23  3.000
 EJB  C    C3   C2   115.46  3.000
 EJB  C4   C3   C2   107.30  3.000
 EJB  N    C    C3   122.44  3.000
 EJB  N    C    N1   118.33  3.000
 EJB  C3   C    N1   119.24  3.000
 EJB  H23  N    H22  117.92  3.000
 EJB  H23  N    C    121.71  3.000
 EJB  H22  N    C    119.93  3.000
 EJB  H25  C10  H24  106.54  3.000
 EJB  H25  C10  S    108.92  3.000
 EJB  H24  C10  S    105.33  3.000
 EJB  H25  C10  C9   109.38  3.000
 EJB  H24  C10  C9   108.55  3.000
 EJB  S    C10  C9   117.55  3.000
 EJB  C10  S    C11  102.96  3.000
 EJB  H27  C13  H26  106.08  3.000
 EJB  H27  C13  C14  109.48  3.000
 EJB  H26  C13  C14  107.37  3.000
 EJB  H27  C13  C12  109.51  3.000
 EJB  H26  C13  C12  109.13  3.000
 EJB  C14  C13  C12  114.89  3.000
 EJB  H28  N4   C15  108.37  3.000
 EJB  H28  N4   C14  109.34  3.000
 EJB  C15  N4   C14  113.29  3.000
 EJB  C15  C16  C22  121.43  3.000
 EJB  C15  C16  C17  120.84  3.000
 EJB  C22  C16  C17  117.71  3.000
 EJB  C20  N5   C17  119.32  3.000
 EJB  H33  C18  H32  104.79  3.000
 EJB  H33  C18  C19  109.34  3.000
 EJB  H32  C18  C19  109.41  3.000
 EJB  H33  C18  C17  108.75  3.000
 EJB  H32  C18  C17  108.80  3.000
 EJB  C19  C18  C17  115.24  3.000
 EJB  H31  C15  H30  105.39  3.000
 EJB  H31  C15  C16  108.45  3.000
 EJB  H30  C15  C16  109.16  3.000
 EJB  H31  C15  N4   108.29  3.000
 EJB  H30  C15  N4   112.39  3.000
 EJB  C16  C15  N4   112.82  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
 EJB  CONST_01  C21  C22  C16  C17     0.00   0.0  0
 EJB  CONST_02  C21  C20  N5   C17     0.00   0.0  0
 EJB  CONST_03  C16  C22  C21  C20     0.00   0.0  0
 EJB  CONST_04  C16  C17  N5   C20     0.00   0.0  0
 EJB  CONST_05  N5   C20  C21  C22     0.00   0.0  0
 EJB  CONST_06  N5   C17  C16  C22     0.00   0.0  0
 EJB  CONST_07  N3   C2   N2   C1    180.00   0.0  0
 EJB  CONST_08  C3   C2   N2   C1      0.00   0.0  0
 EJB  CONST_09  C3   C    N1   C1      0.00   0.0  0
 EJB  CONST_10  C3   C4   C5   N3      0.00   0.0  0
 EJB  CONST_11  C4   C3   C2   N3      0.00   0.0  0
 EJB  CONST_12  C    C3   C2   N3    180.00   0.0  0
 EJB  CONST_13  C4   C5   N3   C2      0.00   0.0  0
 EJB  CONST_14  N1   C1   N2   C2      0.00   0.0  0
 EJB  CONST_15  C5   C4   C3   C2      0.00   0.0  0
 EJB  CONST_16  N1   C    C3   C2      0.00   0.0  0
 EJB  CONST_17  C5   N3   C2   N2    180.00   0.0  0
 EJB  CONST_18  C4   C3   C2   N2    180.00   0.0  0
 EJB  CONST_19  C    C3   C2   N2      0.00   0.0  0
 EJB  CONST_20  C    N1   C1   N2      0.00   0.0  0
 EJB  CONST_21  C4   C3   C    N1    180.00   0.0  0
 EJB  CONST_22  C3   C2   N3   C5      0.00   0.0  0
 EJB  CONST_23  C    C3   C4   C5    180.00   0.0  0
 EJB  CONST_24  C4   C5   N3   C6    180.00   0.0  0
 EJB  CONST_25  N2   C2   N3   C6      0.00   0.0  0
 EJB  CONST_26  C3   C2   N3   C6    180.00   0.0  0
 EJB  CONST_27  C18  C17  N5   C20   180.00   0.0  0
 EJB  CONST_28  C15  C16  C22  C21   180.00   0.0  0
 EJB  CONST_29  C18  C17  C16  C22   180.00   0.0  0
 EJB  CONST_30  N    C    N1   C1    180.00   0.0  0
 EJB  CONST_31  N    C    C3   C2    180.00   0.0  0
 EJB  CONST_32  N    C    C3   C4      0.00   0.0  0
 EJB  CONST_33  N5   C17  C16  C15   180.00   0.0  0
 EJB  CONST_34  H3   C22  C16  C17   180.00   0.0  0
 EJB  CONST_35  H1   C20  N5   C17   180.00   0.0  0
 EJB  CONST_36  H3   C22  C21  C20   180.00   0.0  0
 EJB  CONST_37  H1   C20  C21  C22   180.00   0.0  0
 EJB  CONST_38  H20  C5   N3   C6      0.00   0.0  0
 EJB  CONST_39  H21  C4   C5   N3    180.00   0.0  0
 EJB  CONST_40  H20  C5   N3   C2    180.00   0.0  0
 EJB  CONST_41  H13  C1   N2   C2    180.00   0.0  0
 EJB  CONST_42  H21  C4   C3   C2    180.00   0.0  0
 EJB  CONST_43  H20  C5   C4   C3    180.00   0.0  0
 EJB  CONST_44  H21  C4   C3   C       0.00   0.0  0
 EJB  CONST_45  H13  C1   N1   C     180.00   0.0  0
 EJB  CONST_46  H2   C21  C22  C16   180.00   0.0  0
 EJB  CONST_47  H2   C21  C20  N5    180.00   0.0  0
 EJB  CONST_48  H22  N    C    N1      0.00   0.0  0
 EJB  CONST_49  H23  N    C    N1    180.00   0.0  0
 EJB  CONST_50  H22  N    C    C3    180.00   0.0  0
 EJB  CONST_51  H23  N    C    C3      0.00   0.0  0
 EJB  Var_01    N4   C15  C16  C17   168.95  30.0  2
 EJB  Var_02    N4   C15  C16  C22   -12.57  30.0  2
 EJB  Var_03    C16  C17  C18  C19   177.58  30.0  1
 EJB  Var_04    N5   C17  C18  C19    -1.88  30.0  1
 EJB  Var_05    H30  C15  C16  C17    43.24  30.0  2
 EJB  Var_06    H31  C15  C16  C17   -71.10  30.0  2
 EJB  Var_07    H30  C15  C16  C22  -138.28  30.0  2
 EJB  Var_08    H31  C15  C16  C22   107.38  30.0  2
 EJB  Var_09    H32  C18  C17  C16   -59.15  30.0  2
 EJB  Var_10    H33  C18  C17  C16    54.44  30.0  2
 EJB  Var_11    H32  C18  C17  N5    121.39  30.0  2
 EJB  Var_12    H33  C18  C17  N5   -125.02  30.0  2
 EJB  Var_13    C9   C10  S    C11   -87.99  30.0  3
 EJB  Var_14    C16  C15  N4   C14   -82.39  30.0  3
 EJB  Var_15    H10  C19  C18  C17  -179.33  30.0  3
 EJB  Var_16    H11  C19  C18  C17   -59.69  30.0  3
 EJB  Var_17    H12  C19  C18  C17    61.02  30.0  3
 EJB  Var_18    H28  N4   C15  C16   156.09  30.0  2
 EJB  Var_19    C14  C13  C12  C11   -89.94  30.0  1
 EJB  Var_20    N4   C14  C13  C12    55.42  30.0  3
 EJB  Var_21    C10  S    C11  C12  -163.79  30.0  3
 EJB  Var_22    C13  C12  C11  S     178.77  30.0  1
 EJB  Var_23    C15  N4   C14  C13   165.49  30.0  3
 EJB  Var_24    H26  C13  C12  C11   149.46  30.0  1
 EJB  Var_25    H27  C13  C12  C11    33.74  30.0  1
 EJB  Var_26    H24  C10  S    C11   151.02  30.0  3
 EJB  Var_27    H25  C10  S    C11    37.07  30.0  3
 EJB  Var_28    H8   C14  C13  C12   175.37  30.0  3
 EJB  Var_29    H9   C14  C13  C12   -69.62  30.0  3
 EJB  Var_30    H6   C12  C13  C14    33.17  30.0  3
 EJB  Var_31    H7   C12  C13  C14   149.44  30.0  3
 EJB  Var_32    H30  C15  N4   C14    41.55  30.0  3
 EJB  Var_33    H31  C15  N4   C14   157.57  30.0  3
 EJB  Var_34    H4   C11  S    C10    76.03  30.0  1
 EJB  Var_35    H5   C11  S    C10   -41.93  30.0  1
 EJB  Var_36    H6   C12  C11  S      55.58  30.0  1
 EJB  Var_37    H7   C12  C11  S     -60.11  30.0  1
 EJB  Var_38    H28  N4   C14  C13   -73.53  30.0  3
 EJB  Var_39    H4   C11  C12  C13   -60.19  30.0  3
 EJB  Var_40    H5   C11  C12  C13    58.54  30.0  3
 EJB  Var_41    H26  C13  C14  N4    176.99  30.0  1
 EJB  Var_42    H27  C13  C14  N4    -68.27  30.0  1
 EJB  Var_43    H8   C14  N4   C15    45.54  30.0  1
 EJB  Var_44    H9   C14  N4   C15   -70.56  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 EJB  chir_01  C8  O1  C7   C9  negativ
 EJB  chir_02  C7  O   C6   C8  negativ
 EJB  chir_03  C9  O2  C10  C8  positiv
 EJB  chir_04  C6  O2  N3   C7  negativ

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
 EJB  plan-1  C17  0.020
 EJB  plan-1  C20  0.020
 EJB  plan-1  C21  0.020
 EJB  plan-1  C22  0.020
 EJB  plan-1  C16  0.020
 EJB  plan-1  N5   0.020
 EJB  plan-1  C18  0.020
 EJB  plan-1  H1   0.020
 EJB  plan-1  H2   0.020
 EJB  plan-1  H3   0.020
 EJB  plan-1  C15  0.020
 EJB  plan-2  C1   0.020
 EJB  plan-2  C6   0.020
 EJB  plan-2  N3   0.020
 EJB  plan-2  C2   0.020
 EJB  plan-2  N2   0.020
 EJB  plan-2  N1   0.020
 EJB  plan-2  C5   0.020
 EJB  plan-2  C4   0.020
 EJB  plan-2  C3   0.020
 EJB  plan-2  C    0.020
 EJB  plan-2  N    0.020
 EJB  plan-2  H20  0.020
 EJB  plan-2  H21  0.020
 EJB  plan-2  H13  0.020
 EJB  plan-3  C    0.020
 EJB  plan-3  N    0.020
 EJB  plan-3  H22  0.020
 EJB  plan-3  H23  0.020

