# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 19:04:13 2021
#   Inital geometry file: a 176 line input string
#   Ligand name: N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3
#
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
 EEG  EEG  N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine  ligand  71  40  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EEG
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
 EEG  O2    O  O     0  -0.489   1.0997  -1.0199   2.9891
 EEG  S7    S  S2    0   0.241   4.8527   7.3787   0.9612
 EEG  C11   C  C     0   0.529   0.4045  -0.0471   2.7371
 EEG  C12   C  CH2   0  -0.584   1.0368   1.2950   2.4517
 EEG  C13   C  CH2   0  -0.530   1.7466   1.2782   1.0878
 EEG  C14   C  CR16  0  -0.285   3.4979   3.0714   1.3036
 EEG  C15   C  CR16  0  -0.305   2.1062   4.7629  -0.3810
 EEG  C16   C  CR6   0   0.131   3.3101   5.2010   0.1737
 EEG  C17   C  CR16  0  -0.305   3.9991   4.3307   1.0213
 EEG  C18   C  CR5   0  -0.209   3.8285   6.5309  -0.1415
 EEG  C19   C  CR15  0  -0.284   3.6027   7.2863  -1.2565
 EEG  C20   C  CR5   0   0.207   4.2531   8.5552  -1.2321
 EEG  C21   C  CR6   0   0.097   4.1733   9.5476  -2.3138
 EEG  C22   C  CR16  0  -0.323   3.9807   9.1459  -3.6370
 EEG  C23   C  CR16  0  -0.236   3.9149  10.0800  -4.6606
 EEG  C24   C  CR16  0  -0.269   4.0423  11.4341  -4.3814
 EEG  C25   C  CR16  0  -0.237   4.2325  11.8460  -3.0684
 EEG  C26   C  CR16  0  -0.316   4.2938  10.9129  -2.0449
 EEG  C27   C  CR6   0   0.125   2.2998   2.6313   0.7459
 EEG  C28   C  CR16  0  -0.300   1.6145   3.4982  -0.1014
 EEG  C29   C  CR15  0  -0.570   4.9698   8.7274  -0.0796
 EEG  N2    N  NH1   0  -0.644  -0.9435  -0.1592   2.6775
 EEG  C7    C  CH1   0  -0.199  -1.9160   0.8941   2.4349
 EEG  C6    C  C     0   0.512  -3.2886   0.4585   2.9540
 EEG  O1    O  O     0  -0.462  -3.8522   1.1347   3.7972
 EEG  C8    C  CH2   0  -0.456  -1.9450   1.3649   0.9752
 EEG  C9    C  CH2   0  -0.606  -3.0540   2.3656   0.6988
 EEG  C10   C  C     0   0.565  -2.9409   2.9794  -0.6715
 EEG  O4E   O  O     0  -0.435  -2.0039   2.8400  -1.4171
 EEG  O4    O  OH1   0  -0.592  -4.0049   3.7148  -0.9681
 EEG  N1    N  NH1   0  -0.606  -3.8468  -0.6793   2.4875
 EEG  C2    C  CH1   0  -0.248  -3.5031  -1.5035   1.3488
 EEG  C1    C  C     0   0.536  -4.3678  -1.1052   0.1463
 EEG  O9    O  O     0  -0.469  -5.5463  -0.8304   0.2936
 EEG  C3    C  CH2   0  -0.432  -3.7433  -2.9717   1.7176
 EEG  C4    C  CH2   0  -0.583  -3.3938  -3.9297   0.5812
 EEG  C5    C  C     0   0.547  -3.3758  -5.3812   0.9808
 EEG  O8E   O  O     0  -0.445  -2.5690  -6.1851   0.5857
 EEG  O8    O  OH1   0  -0.589  -4.3723  -5.6953   1.7999
 EEG  N9    N  NH2   0  -0.794  -3.7401  -1.1036  -1.0353
 EEG  H12   H  HCH2  0   0.268   0.3298   2.1230   2.5003
 EEG  H12A  H  HCH2  0   0.288   1.7752   1.4759   3.2353
 EEG  H13   H  HCH2  0   0.270   2.5490   0.5387   1.1146
 EEG  H13A  H  HCH2  0   0.259   1.0517   0.9564   0.3085
 EEG  H14   H  HCR6  0   0.255   4.0560   2.4159   1.9618
 EEG  H15   H  HCR6  0   0.256   1.5382   5.4197  -1.0275
 EEG  H17   H  HCR6  0   0.254   4.9483   4.6250   1.4537
 EEG  H19   H  HCR5  0   0.264   2.9853   6.9461  -2.0766
 EEG  H22   H  HCR6  0   0.253   3.8956   8.0932  -3.8760
 EEG  H23   H  HCR6  0   0.258   3.7682   9.7470  -5.6799
 EEG  H24   H  HCR6  0   0.258   3.9912  12.1631  -5.1792
 EEG  H25   H  HCR6  0   0.258   4.3246  12.8995  -2.8381
 EEG  H26   H  HCR6  0   0.252   4.4205  11.2523  -1.0242
 EEG  H28   H  HCR6  0   0.249   0.6767   3.1893  -0.5501
 EEG  H29   H  HCR5  0   0.295   5.5800   9.5721   0.2024
 EEG  HN2   H  HNH1  0   0.402  -1.2893  -1.0701   2.9435
 EEG  H7    H  HCH1  0   0.299  -1.6694   1.7595   3.0540
 EEG  H8    H  HCH2  0   0.271  -0.9847   1.8337   0.7613
 EEG  H8A   H  HCH2  0   0.243  -2.0149   0.5205   0.2913
 EEG  H9    H  HCH2  0   0.282  -4.0462   1.9149   0.7914
 EEG  H9A   H  HCH2  0   0.302  -3.0332   3.1805   1.4307
 EEG  H30   H  HOH1  0   0.482  -3.8997   4.1112  -1.8459
 EEG  HN1   H  HNH1  0   0.402  -4.7585  -0.8725   2.8825
 EEG  H2    H  HCH1  0   0.283  -2.4468  -1.3839   1.1087
 EEG  H3    H  HCH2  0   0.271  -3.1267  -3.1906   2.5921
 EEG  H3A   H  HCH2  0   0.261  -4.7853  -3.0966   2.0198
 EEG  H4    H  HCH2  0   0.293  -4.1151  -3.8379  -0.2372
 EEG  H4A   H  HCH2  0   0.273  -2.4146  -3.6935   0.1627
 EEG  H31   H  HOH1  0   0.484  -4.3316  -6.6369   2.0254
 EEG  HN9   H  HNH2  0   0.412  -4.2481  -0.9060  -1.8833
 EEG  HN9A  H  HNH2  0   0.414  -2.7689  -1.3479  -1.1318

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
 EEG  C1   C2    single    1.534  0.020  1.534
 EEG  C1   N9    single    1.338  0.020  1.338
 EEG  C1   O9    double    1.219  0.020  1.219
 EEG  N1   C2    single    1.447  0.020  1.447
 EEG  N1   C6    single    1.350  0.020  1.350
 EEG  N1   HN1   single    0.860  0.020  1.020
 EEG  O1   C6    double    1.219  0.020  1.219
 EEG  C2   C3    single    1.533  0.020  1.533
 EEG  C2   H2    single    0.970  0.020  1.090
 EEG  N2   C7    single    1.454  0.020  1.454
 EEG  N2   C11   single    1.354  0.020  1.354
 EEG  N2   HN2   single    0.860  0.020  1.020
 EEG  O2   C11   double    1.222  0.020  1.222
 EEG  C3   C4    single    1.527  0.020  1.527
 EEG  C3   H3    single    0.970  0.020  1.090
 EEG  C3   H3A   single    0.970  0.020  1.090
 EEG  C4   C5    single    1.506  0.020  1.506
 EEG  C4   H4    single    0.970  0.020  1.090
 EEG  C4   H4A   single    0.970  0.020  1.090
 EEG  O4   C10   single    1.327  0.020  1.327
 EEG  C5   O8    single    1.328  0.020  1.328
 EEG  C5   O8E   double    1.206  0.020  1.206
 EEG  C6   C7    single    1.531  0.020  1.531
 EEG  C7   C8    single    1.534  0.020  1.534
 EEG  C7   H7    single    0.970  0.020  1.090
 EEG  S7   C18   aromatic  1.727  0.020  1.727
 EEG  S7   C29   aromatic  1.708  0.020  1.708
 EEG  C8   C9    single    1.519  0.020  1.519
 EEG  C8   H8    single    0.970  0.020  1.090
 EEG  C8   H8A   single    0.970  0.020  1.090
 EEG  C9   C10   single    1.506  0.020  1.506
 EEG  C9   H9    single    0.970  0.020  1.090
 EEG  C9   H9A   single    0.970  0.020  1.090
 EEG  N9   HN9   single    0.860  0.020  1.020
 EEG  N9   HN9A  single    0.860  0.020  1.020
 EEG  C10  O4E   double    1.206  0.020  1.206
 EEG  C11  C12   single    1.511  0.020  1.511
 EEG  C12  C13   single    1.538  0.020  1.538
 EEG  C12  H12   single    0.970  0.020  1.090
 EEG  C12  H12A  single    0.970  0.020  1.090
 EEG  C13  C27   single    1.501  0.020  1.501
 EEG  C13  H13   single    0.970  0.020  1.090
 EEG  C13  H13A  single    0.970  0.020  1.090
 EEG  C14  C17   aromatic  1.384  0.020  1.384
 EEG  C14  C27   aromatic  1.393  0.020  1.393
 EEG  C14  H14   single    0.930  0.020  1.080
 EEG  C15  C16   aromatic  1.396  0.020  1.396
 EEG  C15  C28   aromatic  1.385  0.020  1.385
 EEG  C15  H15   single    0.930  0.020  1.080
 EEG  C16  C17   aromatic  1.397  0.020  1.397
 EEG  C16  C18   single    1.462  0.020  1.462
 EEG  C17  H17   single    0.930  0.020  1.080
 EEG  C18  C19   aromatic  1.366  0.020  1.366
 EEG  C19  C20   aromatic  1.426  0.020  1.426
 EEG  C19  H19   single    0.930  0.020  1.080
 EEG  C20  C21   single    1.470  0.020  1.470
 EEG  C20  C29   aromatic  1.368  0.020  1.368
 EEG  C21  C22   aromatic  1.396  0.020  1.396
 EEG  C21  C26   aromatic  1.397  0.020  1.397
 EEG  C22  C23   aromatic  1.387  0.020  1.387
 EEG  C22  H22   single    0.930  0.020  1.080
 EEG  C23  C24   aromatic  1.388  0.020  1.388
 EEG  C23  H23   single    0.930  0.020  1.080
 EEG  C24  C25   aromatic  1.389  0.020  1.389
 EEG  C24  H24   single    0.930  0.020  1.080
 EEG  C25  C26   aromatic  1.386  0.020  1.386
 EEG  C25  H25   single    0.930  0.020  1.080
 EEG  C26  H26   single    0.930  0.020  1.080
 EEG  C27  C28   aromatic  1.393  0.020  1.393
 EEG  C28  H28   single    0.930  0.020  1.080
 EEG  C29  H29   single    0.930  0.020  1.080
 EEG  O4   H30   single    0.850  0.020  0.980
 EEG  O8   H31   single    0.850  0.020  0.980

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
 EEG  C29   S7   C18   92.25  3.000
 EEG  N2    C11  C12  118.81  3.000
 EEG  C12   C11  O2   120.54  3.000
 EEG  N2    C11  O2   120.64  3.000
 EEG  H12A  C12  H12  106.31  3.000
 EEG  H12A  C12  C13  109.04  3.000
 EEG  H12   C12  C13  110.32  3.000
 EEG  H12A  C12  C11  107.14  3.000
 EEG  H12   C12  C11  113.26  3.000
 EEG  C13   C12  C11  110.55  3.000
 EEG  H13A  C13  H13  106.59  3.000
 EEG  H13A  C13  C27  109.72  3.000
 EEG  H13   C13  C27  110.20  3.000
 EEG  H13A  C13  C12  110.02  3.000
 EEG  H13   C13  C12  108.96  3.000
 EEG  C27   C13  C12  111.24  3.000
 EEG  H14   C14  C27  119.68  3.000
 EEG  H14   C14  C17  119.17  3.000
 EEG  C27   C14  C17  121.15  3.000
 EEG  H15   C15  C28  119.22  3.000
 EEG  H15   C15  C16  119.96  3.000
 EEG  C28   C15  C16  120.82  3.000
 EEG  C18   C16  C17  121.53  3.000
 EEG  C18   C16  C15  120.37  3.000
 EEG  C17   C16  C15  118.10  3.000
 EEG  H17   C17  C16  120.32  3.000
 EEG  H17   C17  C14  118.87  3.000
 EEG  C16   C17  C14  120.79  3.000
 EEG  C19   C18  C16  128.37  3.000
 EEG  C19   C18  S7   110.35  3.000
 EEG  C16   C18  S7   121.27  3.000
 EEG  H19   C19  C20  123.59  3.000
 EEG  H19   C19  C18  122.65  3.000
 EEG  C20   C19  C18  113.76  3.000
 EEG  C29   C20  C21  124.28  3.000
 EEG  C29   C20  C19  111.43  3.000
 EEG  C21   C20  C19  124.29  3.000
 EEG  C26   C21  C22  118.40  3.000
 EEG  C26   C21  C20  120.90  3.000
 EEG  C22   C21  C20  120.70  3.000
 EEG  H22   C22  C23  119.21  3.000
 EEG  H22   C22  C21  119.99  3.000
 EEG  C23   C22  C21  120.80  3.000
 EEG  H23   C23  C24  120.12  3.000
 EEG  H23   C23  C22  119.61  3.000
 EEG  C24   C23  C22  120.26  3.000
 EEG  H24   C24  C25  120.24  3.000
 EEG  H24   C24  C23  120.30  3.000
 EEG  C25   C24  C23  119.46  3.000
 EEG  H25   C25  C26  119.62  3.000
 EEG  H25   C25  C24  120.09  3.000
 EEG  C26   C25  C24  120.28  3.000
 EEG  H26   C26  C25  119.34  3.000
 EEG  H26   C26  C21  119.86  3.000
 EEG  C25   C26  C21  120.79  3.000
 EEG  C28   C27  C14  118.05  3.000
 EEG  C28   C27  C13  121.22  3.000
 EEG  C14   C27  C13  120.70  3.000
 EEG  H28   C28  C27  119.99  3.000
 EEG  H28   C28  C15  118.91  3.000
 EEG  C27   C28  C15  121.10  3.000
 EEG  H29   C29  C20  127.93  3.000
 EEG  H29   C29  S7   119.84  3.000
 EEG  C20   C29  S7   112.22  3.000
 EEG  HN2   N2   C7   117.92  3.000
 EEG  HN2   N2   C11  113.83  3.000
 EEG  C7    N2   C11  127.83  3.000
 EEG  H7    C7   C8   107.49  3.000
 EEG  H7    C7   C6   103.64  3.000
 EEG  C8    C7   C6   113.14  3.000
 EEG  H7    C7   N2   109.17  3.000
 EEG  C8    C7   N2   113.19  3.000
 EEG  C6    C7   N2   109.70  3.000
 EEG  N1    C6   O1   121.01  3.000
 EEG  O1    C6   C7   119.42  3.000
 EEG  N1    C6   C7   119.55  3.000
 EEG  H8A   C8   H8   105.48  3.000
 EEG  H8A   C8   C9   110.47  3.000
 EEG  H8    C8   C9   108.92  3.000
 EEG  H8A   C8   C7   111.15  3.000
 EEG  H8    C8   C7   107.58  3.000
 EEG  C9    C8   C7   112.90  3.000
 EEG  H9A   C9   H9   105.50  3.000
 EEG  H9A   C9   C10  107.66  3.000
 EEG  H9    C9   C10  108.25  3.000
 EEG  H9A   C9   C8   110.77  3.000
 EEG  H9    C9   C8   112.06  3.000
 EEG  C10   C9   C8   112.29  3.000
 EEG  O4    C10  O4E  123.31  3.000
 EEG  O4E   C10  C9   125.03  3.000
 EEG  O4    C10  C9   111.66  3.000
 EEG  H30   O4   C10  110.01  3.000
 EEG  HN1   N1   C2   114.35  3.000
 EEG  HN1   N1   C6   113.47  3.000
 EEG  C2    N1   C6   130.81  3.000
 EEG  H2    C2   C3   108.06  3.000
 EEG  H2    C2   C1   110.20  3.000
 EEG  C3    C2   C1   110.43  3.000
 EEG  H2    C2   N1   109.94  3.000
 EEG  C3    C2   N1   108.60  3.000
 EEG  C1    C2   N1   109.58  3.000
 EEG  N9    C1   O9   124.06  3.000
 EEG  O9    C1   C2   120.59  3.000
 EEG  N9    C1   C2   115.35  3.000
 EEG  H3A   C3   H3   107.11  3.000
 EEG  H3A   C3   C4   110.64  3.000
 EEG  H3    C3   C4   109.93  3.000
 EEG  H3A   C3   C2   109.01  3.000
 EEG  H3    C3   C2   107.23  3.000
 EEG  C4    C3   C2   112.71  3.000
 EEG  H4A   C4   H4   106.65  3.000
 EEG  H4A   C4   C5   107.45  3.000
 EEG  H4    C4   C5   106.69  3.000
 EEG  H4A   C4   C3   110.80  3.000
 EEG  H4    C4   C3   110.67  3.000
 EEG  C5    C4   C3   114.21  3.000
 EEG  O8    C5   O8E  123.15  3.000
 EEG  O8E   C5   C4   124.32  3.000
 EEG  O8    C5   C4   112.51  3.000
 EEG  H31   O8   C5   109.99  3.000
 EEG  HN9A  N9   HN9  116.96  3.000
 EEG  HN9A  N9   C1   122.50  3.000
 EEG  HN9   N9   C1   120.45  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
 EEG  CONST_03  C20   C19  C18  S7     0.00   0.0  0
 EEG  CONST_04  C19   C20  C29  S7     0.00   0.0  0
 EEG  CONST_05  C21   C20  C29  S7   180.00   0.0  0
 EEG  CONST_06  C15   C16  C17  C14    0.00   0.0  0
 EEG  CONST_07  C18   C16  C17  C14  180.00   0.0  0
 EEG  CONST_08  C15   C28  C27  C14    0.00   0.0  0
 EEG  CONST_10  C27   C28  C15  C16    0.00   0.0  0
 EEG  CONST_11  C27   C14  C17  C16    0.00   0.0  0
 EEG  CONST_12  C29   S7   C18  C16  180.00   0.0  0
 EEG  CONST_13  C20   C19  C18  C16  180.00   0.0  0
 EEG  CONST_14  C28   C27  C14  C17    0.00   0.0  0
 EEG  CONST_15  C28   C15  C16  C17    0.00   0.0  0
 EEG  CONST_17  C20   C29  S7   C18    0.00   0.0  0
 EEG  CONST_18  C28   C15  C16  C18  180.00   0.0  0
 EEG  CONST_19  C21   C20  C19  C18  180.00   0.0  0
 EEG  CONST_20  C29   C20  C19  C18    0.00   0.0  0
 EEG  CONST_21  C29   S7   C18  C19    0.00   0.0  0
 EEG  CONST_24  C23   C22  C21  C20  180.00   0.0  0
 EEG  CONST_25  C25   C26  C21  C20  180.00   0.0  0
 EEG  CONST_26  C24   C23  C22  C21    0.00   0.0  0
 EEG  CONST_27  C24   C25  C26  C21    0.00   0.0  0
 EEG  CONST_29  C25   C26  C21  C22    0.00   0.0  0
 EEG  CONST_30  C25   C24  C23  C22    0.00   0.0  0
 EEG  CONST_31  C26   C21  C22  C23    0.00   0.0  0
 EEG  CONST_32  C26   C25  C24  C23    0.00   0.0  0
 EEG  CONST_34  C17   C14  C27  C13  180.00   0.0  0
 EEG  CONST_35  C15   C28  C27  C13  180.00   0.0  0
 EEG  CONST_36  H19   C19  C18  S7   180.00   0.0  0
 EEG  CONST_37  H28   C28  C27  C14  180.00   0.0  0
 EEG  CONST_38  H17   C17  C16  C15  180.00   0.0  0
 EEG  CONST_39  H14   C14  C17  C16  180.00   0.0  0
 EEG  CONST_40  H15   C15  C16  C17  180.00   0.0  0
 EEG  CONST_41  H29   C29  S7   C18  180.00   0.0  0
 EEG  CONST_42  H22   C22  C21  C20    0.00   0.0  0
 EEG  CONST_43  H26   C26  C21  C20    0.00   0.0  0
 EEG  CONST_44  H23   C23  C22  C21  180.00   0.0  0
 EEG  CONST_45  H25   C25  C26  C21  180.00   0.0  0
 EEG  CONST_46  H24   C24  C23  C22  180.00   0.0  0
 EEG  CONST_47  C7    N2   C11  O2   180.00   0.0  0
 EEG  CONST_48  C7    N2   C11  C12    0.00   0.0  0
 EEG  CONST_49  C2    N1   C6   C7     0.00   0.0  0
 EEG  CONST_50  C2    N1   C6   O1   180.00   0.0  0
 EEG  CONST_51  HN2   N2   C11  O2     0.00   0.0  0
 EEG  CONST_52  HN1   N1   C6   C7   180.00   0.0  0
 EEG  CONST_53  HN9   N9   C1   C2   180.00   0.0  0
 EEG  CONST_54  HN9A  N9   C1   C2     0.00   0.0  0
 EEG  CONST_55  H30   O4   C10  C9   180.00   0.0  0
 EEG  CONST_56  H31   O8   C5   C4   180.00   0.0  0
 EEG  Var_01    C14   C27  C13  C12   79.47  30.0  2
 EEG  Var_02    C27   C13  C12  C11  176.11  30.0  3
 EEG  Var_03    C13   C12  C11  O2    70.68  30.0  3
 EEG  Var_04    C10   C9   C8   C7   171.08  30.0  3
 EEG  Var_05    O4    C10  C9   C8   171.78  30.0  3
 EEG  Var_06    C5    C4   C3   C2   169.45  30.0  3
 EEG  Var_07    O8    C5   C4   C3    40.62  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
 EEG  chir_01  C7  N2  C6  C8  positiv
 EEG  chir_02  C2  N1  C3  C1  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
 EEG  plan-1  S7    0.020
 EEG  plan-1  C16   0.020
 EEG  plan-1  C18   0.020
 EEG  plan-1  C19   0.020
 EEG  plan-1  C20   0.020
 EEG  plan-1  C21   0.020
 EEG  plan-1  C29   0.020
 EEG  plan-1  H19   0.020
 EEG  plan-1  H29   0.020
 EEG  plan-2  C9    0.020
 EEG  plan-2  C10   0.020
 EEG  plan-2  O4E   0.020
 EEG  plan-2  O4    0.020
 EEG  plan-2  H30   0.020
 EEG  plan-3  C4    0.020
 EEG  plan-3  C5    0.020
 EEG  plan-3  O8E   0.020
 EEG  plan-3  O8    0.020
 EEG  plan-3  H31   0.020
 EEG  plan-4  C13   0.020
 EEG  plan-4  C14   0.020
 EEG  plan-4  C15   0.020
 EEG  plan-4  C16   0.020
 EEG  plan-4  C17   0.020
 EEG  plan-4  C18   0.020
 EEG  plan-4  C27   0.020
 EEG  plan-4  C28   0.020
 EEG  plan-4  H14   0.020
 EEG  plan-4  H15   0.020
 EEG  plan-4  H17   0.020
 EEG  plan-4  H28   0.020
 EEG  plan-5  C20   0.020
 EEG  plan-5  C21   0.020
 EEG  plan-5  C22   0.020
 EEG  plan-5  C23   0.020
 EEG  plan-5  C24   0.020
 EEG  plan-5  C25   0.020
 EEG  plan-5  C26   0.020
 EEG  plan-5  H22   0.020
 EEG  plan-5  H23   0.020
 EEG  plan-5  H24   0.020
 EEG  plan-5  H25   0.020
 EEG  plan-5  H26   0.020
 EEG  plan-6  O2    0.020
 EEG  plan-6  C11   0.020
 EEG  plan-6  C12   0.020
 EEG  plan-6  N2    0.020
 EEG  plan-6  C7    0.020
 EEG  plan-6  HN2   0.020
 EEG  plan-7  C7    0.020
 EEG  plan-7  C6    0.020
 EEG  plan-7  O1    0.020
 EEG  plan-7  N1    0.020
 EEG  plan-7  C2    0.020
 EEG  plan-7  HN1   0.020
 EEG  plan-8  C2    0.020
 EEG  plan-8  C1    0.020
 EEG  plan-8  O9    0.020
 EEG  plan-8  N9    0.020
 EEG  plan-8  HN9   0.020
 EEG  plan-8  HN9A  0.020

