# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 04:25:34 2021
#   Inital geometry file: a 177 line input string
#   Ligand name: ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1~{H}-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
#
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
 EJF  EJF  ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1~{H}-indole-2-carboxamide  ligand  74  37  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EJF
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
 EJF  C10  C  CR15  0  -0.398  -25.4307  -12.2224   5.7615
 EJF  C13  C  CR16  0  -0.269  -28.5525  -11.2431   7.6577
 EJF  C15  C  CR16  0  -0.305  -27.1046   -9.3491   7.1750
 EJF  C26  C  CH3   0  -0.675  -26.3798  -15.8442   6.2739
 EJF  C28  C  CH1   0  -0.217  -21.9909  -19.0846   2.2844
 EJF  C02  C  C     0   0.576  -23.6760  -17.3954   2.8874
 EJF  C03  C  CH1   0  -0.197  -24.3474  -16.6887   4.0651
 EJF  C05  C  C     0   0.595  -23.4512  -14.4880   3.5629
 EJF  C06  C  CH1   0  -0.217  -23.7392  -13.0364   3.1796
 EJF  C09  C  CR5   0   0.224  -24.5542  -11.2142   5.4521
 EJF  C11  C  CR56  0   0.065  -26.5151  -11.6281   6.4657
 EJF  C12  C  CR16  0  -0.341  -27.6955  -12.1249   7.0368
 EJF  C14  C  CR16  0  -0.276  -28.2580   -9.8674   7.7241
 EJF  C16  C  CR56  0   0.352  -26.2350  -10.2455   6.5494
 EJF  C19  C  CH1   0  -0.241  -23.4844  -12.8043   1.6765
 EJF  C23  C  CH2   0  -0.446  -25.6949  -17.3710   4.3376
 EJF  C25  C  CH3   0  -0.655  -27.5128  -18.0471   5.9033
 EJF  C29  C  C1    0   0.198  -22.3775  -20.5447   2.3867
 EJF  C31  C  CH2   0  -0.435  -20.4929  -18.8404   2.4355
 EJF  C32  C  CH1   0  -0.424  -20.1383  -17.3655   2.3630
 EJF  C33  C  CH2   0  -0.471  -20.4811  -16.6512   1.0561
 EJF  C34  C  CH2   0  -0.261  -19.4466  -15.5280   0.9816
 EJF  C36  C  C     0   0.571  -18.6460  -17.1140   2.5146
 EJF  N04  N  NH1   0  -0.641  -24.5147  -15.2843   3.7666
 EJF  N07  N  NH1   0  -0.618  -22.8801  -12.1830   3.9728
 EJF  N17  N  NR15  0  -0.719  -25.0405  -10.0309   5.9385
 EJF  N35  N  NH1   0  -0.629  -18.3248  -16.0972   1.6990
 EJF  O01  O  O     0  -0.474  -23.9989  -17.1607   1.7360
 EJF  O18  O  O     0  -0.483  -22.3927  -10.3688   5.2078
 EJF  O30  O  O     0  -0.366  -21.6028  -21.4628   2.3340
 EJF  O37  O  O     0  -0.497  -17.8826  -17.7154   3.2539
 EJF  H1   H  HCR5  0   0.247  -25.3002  -13.2712   5.5529
 EJF  H2   H  HCR6  0   0.253  -29.4690  -11.6076   8.1025
 EJF  H3   H  HCR6  0   0.265  -26.8795   -8.2919   7.2307
 EJF  H4   H  HCH3  0   0.237  -23.0339  -10.6676   1.8455
 EJF  H5   H  HCH3  0   0.240  -23.5412  -11.1901   0.2476
 EJF  H6   H  HCH3  0   0.222  -24.7325  -11.0336   1.5364
 EJF  H7   H  HCH3  0   0.257  -24.2000  -14.7612   1.0010
 EJF  H8   H  HCH3  0   0.222  -25.4327  -13.4994   1.0148
 EJF  H9   H  HCH3  0   0.240  -24.1920  -13.5128  -0.2335
 EJF  H10  H  HCH1  0   0.228  -25.4596  -17.7624   6.4176
 EJF  H11  H  HCH3  0   0.237  -26.8195  -15.8396   7.2725
 EJF  H12  H  HCH3  0   0.234  -25.4307  -15.3111   6.3400
 EJF  H13  H  HCH3  0   0.215  -27.0463  -15.2775   5.6178
 EJF  H14  H  HCH1  0   0.305  -22.3197  -18.7678   1.2873
 EJF  H15  H  HCH1  0   0.278  -23.7143  -16.7789   4.9536
 EJF  H16  H  HCH1  0   0.276  -24.7793  -12.7773   3.3864
 EJF  H17  H  HCR6  0   0.250  -27.9298  -13.1814   6.9891
 EJF  H18  H  HCR6  0   0.256  -28.9540   -9.2030   8.2197
 EJF  H19  H  HCH1  0   0.237  -22.4382  -13.0629   1.4740
 EJF  H20  H  HCH2  0   0.243  -26.4456  -16.9822   3.6405
 EJF  H21  H  HCH2  0   0.260  -25.5925  -18.4334   4.1004
 EJF  H22  H  HCH3  0   0.231  -27.8588  -18.0627   6.9378
 EJF  H23  H  HCH3  0   0.218  -28.2986  -17.5868   5.2998
 EJF  H24  H  HCH3  0   0.228  -27.4016  -19.0812   5.5726
 EJF  H25  H  H     0   0.209  -23.4636  -20.7090   2.5101
 EJF  H26  H  HCH2  0   0.253  -19.9730  -19.3850   1.6437
 EJF  H27  H  HCH2  0   0.250  -20.1468  -19.2545   3.3863
 EJF  H28  H  HCH1  0   0.294  -20.6208  -16.8327   3.1914
 EJF  H29  H  HCH2  0   0.262  -21.4991  -16.2701   1.0302
 EJF  H30  H  HCH2  0   0.242  -20.3528  -17.3348   0.2121
 EJF  H31  H  HCH2  0   0.251  -19.1706  -15.2719  -0.0405
 EJF  H32  H  HCH2  0   0.234  -19.8093  -14.6197   1.4726
 EJF  H33  H  HNH1  0   0.404  -25.4347  -14.9527   3.5209
 EJF  H34  H  HNH1  0   0.398  -21.9120  -12.1595   3.6808
 EJF  H35  H  HNR5  0   0.412  -24.5729   -9.1430   5.8488
 EJF  H36  H  HNH1  0   0.409  -22.5223  -18.4176   4.2091
 EJF  H37  H  HNH1  0   0.396  -17.4114  -15.6704   1.7088
 EJF  C08  C  C     0   0.467  -23.2018  -11.2206   4.8585
 EJF  O22  O  O     0  -0.466  -22.3032  -14.8808   3.6889
 EJF  C20  C  CH3   0  -0.655  -23.7072  -11.3400   1.3148
 EJF  C21  C  CH3   0  -0.691  -24.3757  -13.7013   0.8245
 EJF  N27  N  NH1   0  -0.638  -22.7734  -18.3313   3.2357
 EJF  C24  C  CH1   0  -0.230  -26.2034  -17.2743   5.7777

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
 EJF  C34  C33  single    1.529  0.020  1.529
 EJF  C34  N35  single    1.448  0.020  1.448
 EJF  C33  C32  single    1.528  0.020  1.528
 EJF  N35  C36  single    1.343  0.020  1.343
 EJF  C21  C19  single    1.525  0.020  1.525
 EJF  C36  C32  single    1.521  0.020  1.521
 EJF  C36  O37  double    1.221  0.020  1.221
 EJF  C32  C31  single    1.519  0.020  1.519
 EJF  O30  C29  double    1.202  0.020  1.202
 EJF  C31  C28  single    1.525  0.020  1.525
 EJF  C20  C19  single    1.525  0.020  1.525
 EJF  C28  C29  single    1.514  0.020  1.514
 EJF  C28  N27  single    1.444  0.020  1.444
 EJF  C19  C06  single    1.542  0.020  1.542
 EJF  O01  C02  double    1.219  0.020  1.219
 EJF  C06  C05  single    1.529  0.020  1.529
 EJF  C06  N07  single    1.448  0.020  1.448
 EJF  C02  N27  single    1.346  0.020  1.346
 EJF  C02  C03  single    1.529  0.020  1.529
 EJF  C05  O22  double    1.220  0.020  1.220
 EJF  C05  N04  single    1.344  0.020  1.344
 EJF  N04  C03  single    1.446  0.020  1.446
 EJF  C03  C23  single    1.535  0.020  1.535
 EJF  C10  C11  aromatic  1.423  0.020  1.423
 EJF  C10  C09  aromatic  1.371  0.020  1.371
 EJF  C12  C11  aromatic  1.402  0.020  1.402
 EJF  C12  C13  aromatic  1.378  0.020  1.378
 EJF  N07  C08  single    1.347  0.020  1.347
 EJF  C23  C24  single    1.530  0.020  1.530
 EJF  C11  C16  aromatic  1.413  0.020  1.413
 EJF  C13  C14  aromatic  1.408  0.020  1.408
 EJF  C09  C08  single    1.477  0.020  1.477
 EJF  C09  N17  aromatic  1.369  0.020  1.369
 EJF  C08  O18  double    1.226  0.020  1.226
 EJF  C16  N17  aromatic  1.359  0.020  1.359
 EJF  C16  C15  aromatic  1.397  0.020  1.397
 EJF  C24  C25  single    1.526  0.020  1.526
 EJF  C24  C26  single    1.524  0.020  1.524
 EJF  C14  C15  aromatic  1.379  0.020  1.379
 EJF  C10  H1   single    0.930  0.020  1.080
 EJF  C13  H2   single    0.930  0.020  1.080
 EJF  C15  H3   single    0.930  0.020  1.080
 EJF  C20  H4   single    0.970  0.020  1.090
 EJF  C20  H5   single    0.970  0.020  1.090
 EJF  C20  H6   single    0.970  0.020  1.090
 EJF  C21  H7   single    0.970  0.020  1.090
 EJF  C21  H8   single    0.970  0.020  1.090
 EJF  C21  H9   single    0.970  0.020  1.090
 EJF  C24  H10  single    0.970  0.020  1.090
 EJF  C26  H11  single    0.970  0.020  1.090
 EJF  C26  H12  single    0.970  0.020  1.090
 EJF  C26  H13  single    0.970  0.020  1.090
 EJF  C28  H14  single    0.970  0.020  1.090
 EJF  C03  H15  single    0.970  0.020  1.090
 EJF  C06  H16  single    0.970  0.020  1.090
 EJF  C12  H17  single    0.930  0.020  1.080
 EJF  C14  H18  single    0.930  0.020  1.080
 EJF  C19  H19  single    0.970  0.020  1.090
 EJF  C23  H20  single    0.970  0.020  1.090
 EJF  C23  H21  single    0.970  0.020  1.090
 EJF  C25  H22  single    0.970  0.020  1.090
 EJF  C25  H23  single    0.970  0.020  1.090
 EJF  C25  H24  single    0.970  0.020  1.090
 EJF  C29  H25  single    0.930  0.020  1.080
 EJF  C31  H26  single    0.970  0.020  1.090
 EJF  C31  H27  single    0.970  0.020  1.090
 EJF  C32  H28  single    0.970  0.020  1.090
 EJF  C33  H29  single    0.970  0.020  1.090
 EJF  C33  H30  single    0.970  0.020  1.090
 EJF  C34  H31  single    0.970  0.020  1.090
 EJF  C34  H32  single    0.970  0.020  1.090
 EJF  N04  H33  single    0.860  0.020  1.020
 EJF  N07  H34  single    0.860  0.020  1.020
 EJF  N17  H35  single    0.860  0.020  1.020
 EJF  N27  H36  single    0.860  0.020  1.020
 EJF  N35  H37  single    0.860  0.020  1.020

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
 EJF  H1   C10  C11  126.49  3.000
 EJF  H1   C10  C09  126.49  3.000
 EJF  C11  C10  C09  106.96  3.000
 EJF  H2   C13  C14  119.13  3.000
 EJF  H2   C13  C12  119.77  3.000
 EJF  C14  C13  C12  121.09  3.000
 EJF  H3   C15  C16  121.36  3.000
 EJF  H3   C15  C14  121.38  3.000
 EJF  C16  C15  C14  117.26  3.000
 EJF  H13  C26  H12  108.26  3.000
 EJF  H13  C26  H11  107.53  3.000
 EJF  H12  C26  H11  107.05  3.000
 EJF  H13  C26  C24  111.20  3.000
 EJF  H12  C26  C24  112.19  3.000
 EJF  H11  C26  C24  110.40  3.000
 EJF  H14  C28  N27  106.61  3.000
 EJF  H14  C28  C31  109.77  3.000
 EJF  N27  C28  C31  112.55  3.000
 EJF  H14  C28  C29  105.27  3.000
 EJF  N27  C28  C29  108.68  3.000
 EJF  C31  C28  C29  113.48  3.000
 EJF  O01  C02  N27  123.79  3.000
 EJF  N27  C02  C03  114.61  3.000
 EJF  O01  C02  C03  121.49  3.000
 EJF  H15  C03  N04  108.34  3.000
 EJF  H15  C03  C23  109.08  3.000
 EJF  N04  C03  C23  111.53  3.000
 EJF  H15  C03  C02  109.46  3.000
 EJF  C23  C03  C02  108.47  3.000
 EJF  N04  C03  C02  109.93  3.000
 EJF  O22  C05  N04  122.57  3.000
 EJF  N04  C05  C06  116.84  3.000
 EJF  O22  C05  C06  120.59  3.000
 EJF  H16  C06  N07  108.76  3.000
 EJF  H16  C06  C19  107.84  3.000
 EJF  N07  C06  C19  110.32  3.000
 EJF  H16  C06  C05  110.94  3.000
 EJF  N07  C06  C05  108.09  3.000
 EJF  C19  C06  C05  110.87  3.000
 EJF  N17  C09  C08  118.16  3.000
 EJF  N17  C09  C10  109.17  3.000
 EJF  C08  C09  C10  132.28  3.000
 EJF  C16  C11  C12  119.30  3.000
 EJF  C16  C11  C10  106.67  3.000
 EJF  C12  C11  C10  134.03  3.000
 EJF  H17  C12  C11  120.65  3.000
 EJF  H17  C12  C13  120.64  3.000
 EJF  C11  C12  C13  118.71  3.000
 EJF  H18  C14  C15  119.32  3.000
 EJF  H18  C14  C13  119.12  3.000
 EJF  C15  C14  C13  121.56  3.000
 EJF  N17  C16  C11  107.58  3.000
 EJF  N17  C16  C15  130.35  3.000
 EJF  C11  C16  C15  122.07  3.000
 EJF  H19  C19  C06  107.59  3.000
 EJF  H19  C19  C21  108.40  3.000
 EJF  C06  C19  C21  111.07  3.000
 EJF  H19  C19  C20  108.79  3.000
 EJF  C06  C19  C20  110.59  3.000
 EJF  C21  C19  C20  110.30  3.000
 EJF  H21  C23  H20  105.72  3.000
 EJF  H21  C23  C03  108.13  3.000
 EJF  H20  C23  C03  109.32  3.000
 EJF  H21  C23  C24  107.26  3.000
 EJF  H20  C23  C24  110.40  3.000
 EJF  C03  C23  C24  115.51  3.000
 EJF  H24  C25  H23  107.76  3.000
 EJF  H24  C25  H22  107.82  3.000
 EJF  H23  C25  H22  107.56  3.000
 EJF  H24  C25  C24  111.56  3.000
 EJF  H23  C25  C24  111.01  3.000
 EJF  H22  C25  C24  110.95  3.000
 EJF  H25  C29  O30  121.63  3.000
 EJF  H25  C29  C28  113.69  3.000
 EJF  O30  C29  C28  124.68  3.000
 EJF  H27  C31  H26  106.91  3.000
 EJF  H27  C31  C32  109.60  3.000
 EJF  H26  C31  C32  109.78  3.000
 EJF  H27  C31  C28  109.66  3.000
 EJF  H26  C31  C28  108.41  3.000
 EJF  C32  C31  C28  112.33  3.000
 EJF  H28  C32  C36  106.02  3.000
 EJF  H28  C32  C33  108.67  3.000
 EJF  C36  C32  C33  103.18  3.000
 EJF  H28  C32  C31  109.46  3.000
 EJF  C36  C32  C31  112.64  3.000
 EJF  C33  C32  C31  116.25  3.000
 EJF  H30  C33  H29  108.09  3.000
 EJF  H30  C33  C34  110.02  3.000
 EJF  H29  C33  C34  112.02  3.000
 EJF  H30  C33  C32  109.97  3.000
 EJF  H29  C33  C32  113.21  3.000
 EJF  C34  C33  C32  103.49  3.000
 EJF  H32  C34  H31  108.04  3.000
 EJF  H32  C34  N35  111.14  3.000
 EJF  H31  C34  N35  111.16  3.000
 EJF  H32  C34  C33  111.33  3.000
 EJF  H31  C34  C33  112.95  3.000
 EJF  N35  C34  C33  102.20  3.000
 EJF  O37  C36  N35  126.25  3.000
 EJF  O37  C36  C32  126.32  3.000
 EJF  N35  C36  C32  107.42  3.000
 EJF  H33  N04  C05  119.36  3.000
 EJF  H33  N04  C03  118.39  3.000
 EJF  C05  N04  C03  121.02  3.000
 EJF  H34  N07  C08  113.70  3.000
 EJF  H34  N07  C06  115.06  3.000
 EJF  C08  N07  C06  129.78  3.000
 EJF  H35  N17  C16  125.96  3.000
 EJF  H35  N17  C09  124.43  3.000
 EJF  C16  N17  C09  109.61  3.000
 EJF  H37  N35  C36  122.11  3.000
 EJF  H37  N35  C34  122.70  3.000
 EJF  C36  N35  C34  114.41  3.000
 EJF  O18  C08  N07  121.76  3.000
 EJF  O18  C08  C09  119.14  3.000
 EJF  N07  C08  C09  119.09  3.000
 EJF  H6   C20  H5   107.62  3.000
 EJF  H6   C20  H4   107.94  3.000
 EJF  H5   C20  H4   107.33  3.000
 EJF  H6   C20  C19  110.99  3.000
 EJF  H5   C20  C19  109.99  3.000
 EJF  H4   C20  C19  112.76  3.000
 EJF  H9   C21  H8   107.46  3.000
 EJF  H9   C21  H7   107.36  3.000
 EJF  H8   C21  H7   107.92  3.000
 EJF  H9   C21  C19  110.00  3.000
 EJF  H8   C21  C19  111.07  3.000
 EJF  H7   C21  C19  112.82  3.000
 EJF  H36  N27  C02  118.43  3.000
 EJF  H36  N27  C28  117.14  3.000
 EJF  C02  N27  C28  123.75  3.000
 EJF  H10  C24  C25  107.99  3.000
 EJF  H10  C24  C23  107.21  3.000
 EJF  C25  C24  C23  109.31  3.000
 EJF  H10  C24  C26  107.84  3.000
 EJF  C25  C24  C26  110.43  3.000
 EJF  C23  C24  C26  113.84  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
 EJF  CONST_01  C13  C12  C11  C10   180.00   0.0  0
 EJF  CONST_02  N17  C16  C11  C10     0.00   0.0  0
 EJF  CONST_03  C15  C16  C11  C10   180.00   0.0  0
 EJF  CONST_04  C16  N17  C09  C10     0.00   0.0  0
 EJF  CONST_05  C16  C11  C12  C13     0.00   0.0  0
 EJF  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 EJF  CONST_07  C12  C11  C16  C15     0.00   0.0  0
 EJF  CONST_08  C09  N17  C16  C15   180.00   0.0  0
 EJF  CONST_09  C12  C13  C14  C15     0.00   0.0  0
 EJF  CONST_10  C12  C11  C10  C09   180.00   0.0  0
 EJF  CONST_11  C16  C11  C10  C09     0.00   0.0  0
 EJF  CONST_12  C11  C16  N17  C09     0.00   0.0  0
 EJF  CONST_13  N17  C09  C10  C11     0.00   0.0  0
 EJF  CONST_14  C14  C13  C12  C11     0.00   0.0  0
 EJF  CONST_15  C14  C15  C16  C11     0.00   0.0  0
 EJF  CONST_16  N17  C16  C11  C12   180.00   0.0  0
 EJF  CONST_17  N17  C16  C15  C14   180.00   0.0  0
 EJF  CONST_18  C34  N35  C36  C32     0.00   0.0  0
 EJF  CONST_19  C11  C10  C09  C08   180.00   0.0  0
 EJF  CONST_20  C16  N17  C09  C08   180.00   0.0  0
 EJF  CONST_21  O37  C36  N35  C34   180.00   0.0  0
 EJF  CONST_22  H17  C12  C11  C10     0.00   0.0  0
 EJF  CONST_23  H35  N17  C09  C10   180.00   0.0  0
 EJF  CONST_24  H3   C15  C14  C13   180.00   0.0  0
 EJF  CONST_25  H2   C13  C14  C15   180.00   0.0  0
 EJF  CONST_26  H1   C10  C11  C12     0.00   0.0  0
 EJF  CONST_27  H18  C14  C13  C12   180.00   0.0  0
 EJF  CONST_28  H37  N35  C36  C32   180.00   0.0  0
 EJF  CONST_30  H34  N07  C08  C09   180.00   0.0  0
 EJF  CONST_31  O01  C02  N27  C28     0.00   0.0  0
 EJF  CONST_32  C03  C02  N27  C28   180.00   0.0  0
 EJF  CONST_33  C06  C05  N04  C03   180.00   0.0  0
 EJF  CONST_34  O22  C05  N04  C03     0.00   0.0  0
 EJF  CONST_36  H36  N27  C02  C03     0.00   0.0  0
 EJF  CONST_37  H33  N04  C05  C06     0.00   0.0  0
 EJF  Var_01    N35  C34  C33  C32    29.12  30.0  1
 EJF  Var_02    C36  N35  C34  C33   -20.21  30.0  1
 EJF  Var_03    N07  C08  C09  C10    31.49  30.0  2
 EJF  Var_04    C03  C23  C24  C26    58.46  30.0  1
 EJF  Var_05    H7   C21  C19  C20   176.04  30.0  3
 EJF  Var_06    H4   C20  C19  C21  -175.53  30.0  3
 EJF  Var_07    H22  C25  C24  C26   -58.53  30.0  3
 EJF  Var_08    H11  C26  C24  C23   175.39  30.0  3

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
 EJF  chir_01  C28  C31  C29  N27  negativ
 EJF  chir_02  C03  N04  C02  C23  positiv
 EJF  chir_03  C06  N07  C05  C19  positiv
 EJF  chir_04  C32  C33  C36  C31  positiv

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
 EJF  plan-1  C28  0.020
 EJF  plan-1  C29  0.020
 EJF  plan-1  O30  0.020
 EJF  plan-1  H25  0.020
 EJF  plan-2  C10  0.020
 EJF  plan-2  C13  0.020
 EJF  plan-2  C15  0.020
 EJF  plan-2  C09  0.020
 EJF  plan-2  C11  0.020
 EJF  plan-2  C12  0.020
 EJF  plan-2  C14  0.020
 EJF  plan-2  C16  0.020
 EJF  plan-2  N17  0.020
 EJF  plan-2  H1   0.020
 EJF  plan-2  H2   0.020
 EJF  plan-2  H3   0.020
 EJF  plan-2  H17  0.020
 EJF  plan-2  H18  0.020
 EJF  plan-2  H35  0.020
 EJF  plan-2  C08  0.020
 EJF  plan-3  C03  0.020
 EJF  plan-3  C05  0.020
 EJF  plan-3  C06  0.020
 EJF  plan-3  N04  0.020
 EJF  plan-3  H33  0.020
 EJF  plan-3  O22  0.020
 EJF  plan-4  C06  0.020
 EJF  plan-4  C09  0.020
 EJF  plan-4  N07  0.020
 EJF  plan-4  O18  0.020
 EJF  plan-4  H34  0.020
 EJF  plan-4  C08  0.020
 EJF  plan-5  C28  0.020
 EJF  plan-5  C02  0.020
 EJF  plan-5  C03  0.020
 EJF  plan-5  O01  0.020
 EJF  plan-5  H36  0.020
 EJF  plan-5  N27  0.020
 EJF  plan-6  C32  0.020
 EJF  plan-6  C34  0.020
 EJF  plan-6  C36  0.020
 EJF  plan-6  N35  0.020
 EJF  plan-6  O37  0.020
 EJF  plan-6  H37  0.020

