# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 14:55:34 2021
#   Inital geometry file: a 182 line input string
#   Ligand name: N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CC[C@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)N[C@@H](CCC(O)=O)C(N)=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
 QEG  QEG  N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine  ligand  72  40  .  2021-08-20  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QEG
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
 QEG  O2    O  O     0  -0.498   9.4462  26.5310   3.0601
 QEG  S7    S  S2    0   0.244   4.9743  23.5517   8.4444
 QEG  C11   C  C     0   0.528   8.2404  26.5771   2.8548
 QEG  C12   C  CH2   0  -0.554   7.5952  25.8251   1.7127
 QEG  C13   C  CH2   0  -0.510   7.4688  24.3343   2.0822
 QEG  C14   C  CR16  0  -0.283   5.2871  24.2667   3.3306
 QEG  C15   C  CR16  0  -0.301   6.5876  24.0593   5.7611
 QEG  C16   C  CR6   0   0.147   5.1996  24.1910   5.7433
 QEG  C17   C  CR16  0  -0.305   4.5580  24.2718   4.5063
 QEG  C18   C  CR5   0  -0.224   4.4238  24.2769   6.9771
 QEG  C19   C  CR15  0  -0.270   3.2376  24.9232   7.1801
 QEG  C20   C  CR5   0   0.164   2.7623  24.8436   8.5230
 QEG  C21   C  CR6   0   0.122   1.5172  25.4645   9.0010
 QEG  C22   C  CR16  0  -0.323   0.8875  25.0076  10.1614
 QEG  C23   C  CR16  0  -0.233  -0.2757  25.6042  10.6204
 QEG  C24   C  CR16  0  -0.268  -0.8396  26.6682   9.9268
 QEG  C25   C  CR16  0  -0.231  -0.2283  27.1277   8.7690
 QEG  C26   C  CR16  0  -0.350   0.9381  26.5317   8.3103
 QEG  C27   C  CR6   0   0.088   6.6767  24.1681   3.3469
 QEG  C28   C  CR16  0  -0.275   7.3105  24.0414   4.5794
 QEG  C29   C  CR15  0  -0.569   3.6247  24.1328   9.3154
 QEG  N2    N  NH1   0  -0.619   7.3866  27.2347   3.6580
 QEG  C7    C  CH1   0  -0.186   7.7823  27.8134   4.9184
 QEG  C6    C  C     0   0.575   6.6338  27.6352   5.9055
 QEG  O1    O  O     0  -0.474   5.4715  27.8090   5.5766
 QEG  C8    C  CH2   0  -0.421   8.1304  29.3000   4.7653
 QEG  C9    C  CH2   0  -0.617   8.6503  29.9284   6.0521
 QEG  C10   C  C     0   0.533   9.1199  31.3519   5.8373
 QEG  O4E   O  O     0  -0.497   9.7854  31.6772   4.8634
 QEG  N4    N  NH2   0  -0.803   8.7681  32.2170   6.7995
 QEG  N1    N  NH1   0  -0.653   6.9976  27.3320   7.1583
 QEG  C2    C  CH1   0  -0.148   6.0501  27.2590   8.2408
 QEG  C1    C  C     0   0.521   5.2649  28.5677   8.3564
 QEG  O9    O  O     0  -0.468   5.8113  29.6537   8.2592
 QEG  C3    C  CH2   0  -0.485   6.8239  26.9858   9.5331
 QEG  C4    C  CH2   0  -0.593   5.9214  26.8460  10.7514
 QEG  C5    C  C     0   0.555   6.6238  26.5143  12.0424
 QEG  O8E   O  O     0  -0.448   6.2012  26.8211  13.1296
 QEG  O8    O  OH1   0  -0.588   7.7412  25.8213  11.8691
 QEG  N9    N  NH2   0  -0.799   3.9649  28.4119   8.6368
 QEG  H12   H  HCH2  0   0.254   6.6086  26.2301   1.4785
 QEG  H12A  H  HCH2  0   0.273   8.2154  25.9284   0.8213
 QEG  H13   H  HCH2  0   0.264   6.9887  23.8121   1.2528
 QEG  H13A  H  HCH2  0   0.256   8.4659  23.9062   2.1978
 QEG  H14   H  HCR6  0   0.253   4.7647  24.3513   2.3847
 QEG  H15   H  HCR6  0   0.248   7.1217  23.9997   6.7022
 QEG  H17   H  HCR6  0   0.253   3.4785  24.3371   4.4597
 QEG  H19   H  HCR5  0   0.268   2.7236  25.4533   6.3902
 QEG  H22   H  HCR6  0   0.254   1.2988  24.1671  10.7062
 QEG  H23   H  HCR6  0   0.261  -0.7488  25.2307  11.5192
 QEG  H24   H  HCR6  0   0.260  -1.7497  27.1319  10.2840
 QEG  H25   H  HCR6  0   0.262  -0.6574  27.9541   8.2175
 QEG  H26   H  HCR6  0   0.254   1.3993  26.9109   7.4065
 QEG  H28   H  HCR6  0   0.253   8.3904  23.9650   4.6225
 QEG  H29   H  HCR5  0   0.304   3.5352  23.9167  10.3694
 QEG  HN2   H  HNH1  0   0.397   6.3987  27.2004   3.4576
 QEG  H7    H  HCH1  0   0.273   8.6680  27.2795   5.2739
 QEG  H8    H  HCH2  0   0.256   8.8913  29.3792   3.9882
 QEG  H8A   H  HCH2  0   0.243   7.2485  29.8383   4.4082
 QEG  H9    H  HCH2  0   0.273   7.8965  29.8876   6.8383
 QEG  H9A   H  HCH2  0   0.271   9.5102  29.3547   6.4157
 QEG  HN4   H  HNH2  0   0.399   9.0625  33.1792   6.7563
 QEG  HN4A  H  HNH2  0   0.404   8.2039  31.9414   7.5844
 QEG  HN1   H  HNH1  0   0.410   7.9724  27.1802   7.3632
 QEG  H2    H  HCH1  0   0.279   5.3540  26.4323   8.0647
 QEG  H3    H  HCH2  0   0.267   7.3897  26.0645   9.3818
 QEG  H30   H  HCH2  0   0.263   7.5479  27.7897   9.6886
 QEG  H4    H  HCH2  0   0.285   5.3456  27.7532  10.9329
 QEG  H31   H  HCH2  0   0.283   5.1850  26.0514  10.5814
 QEG  H32   H  HOH1  0   0.484   8.1450  25.6238  12.7278
 QEG  HN9   H  HNH2  0   0.407   3.3766  29.2110   8.8113
 QEG  HN9A  H  HNH2  0   0.403   3.5428  27.5023   8.7059

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
 QEG  C1   C2    single    1.531  0.020  1.531
 QEG  C1   N9    single    1.339  0.020  1.339
 QEG  C1   O9    double    1.220  0.020  1.220
 QEG  N1   C2    single    1.440  0.020  1.440
 QEG  N1   C6    single    1.339  0.020  1.339
 QEG  N1   HN1   single    0.860  0.020  1.020
 QEG  O1   C6    double    1.220  0.020  1.220
 QEG  C2   C3    single    1.531  0.020  1.531
 QEG  C2   H2    single    0.970  0.020  1.090
 QEG  N2   C7    single    1.442  0.020  1.442
 QEG  N2   C11   single    1.344  0.020  1.344
 QEG  N2   HN2   single    0.860  0.020  1.020
 QEG  O2   C11   double    1.224  0.020  1.224
 QEG  C3   C4    single    1.523  0.020  1.523
 QEG  C3   H3    single    0.970  0.020  1.090
 QEG  C4   C5    single    1.507  0.020  1.507
 QEG  C4   H4    single    0.970  0.020  1.090
 QEG  N4   C10   single    1.341  0.020  1.341
 QEG  N4   HN4   single    0.860  0.020  1.020
 QEG  N4   HN4A  single    0.860  0.020  1.020
 QEG  C5   O8    single    1.326  0.020  1.326
 QEG  C5   O8E   double    1.206  0.020  1.206
 QEG  C6   C7    single    1.525  0.020  1.525
 QEG  C7   C8    single    1.534  0.020  1.534
 QEG  C7   H7    single    0.970  0.020  1.090
 QEG  S7   C18   aromatic  1.727  0.020  1.727
 QEG  S7   C29   aromatic  1.708  0.020  1.708
 QEG  C8   C9    single    1.524  0.020  1.524
 QEG  C8   H8    single    0.970  0.020  1.090
 QEG  C8   H8A   single    0.970  0.020  1.090
 QEG  C9   C10   single    1.514  0.020  1.514
 QEG  C9   H9    single    0.970  0.020  1.090
 QEG  C9   H9A   single    0.970  0.020  1.090
 QEG  N9   HN9   single    0.860  0.020  1.020
 QEG  N9   HN9A  single    0.860  0.020  1.020
 QEG  C10  O4E   double    1.224  0.020  1.224
 QEG  C11  C12   single    1.512  0.020  1.512
 QEG  C12  C13   single    1.541  0.020  1.541
 QEG  C12  H12   single    0.970  0.020  1.090
 QEG  C12  H12A  single    0.970  0.020  1.090
 QEG  C13  C27   single    1.502  0.020  1.502
 QEG  C13  H13   single    0.970  0.020  1.090
 QEG  C13  H13A  single    0.970  0.020  1.090
 QEG  C14  C17   aromatic  1.383  0.020  1.383
 QEG  C14  C27   aromatic  1.393  0.020  1.393
 QEG  C14  H14   single    0.930  0.020  1.080
 QEG  C15  C16   aromatic  1.394  0.020  1.394
 QEG  C15  C28   aromatic  1.385  0.020  1.385
 QEG  C15  H15   single    0.930  0.020  1.080
 QEG  C16  C17   aromatic  1.396  0.020  1.396
 QEG  C16  C18   single    1.460  0.020  1.460
 QEG  C17  H17   single    0.930  0.020  1.080
 QEG  C18  C19   aromatic  1.366  0.020  1.366
 QEG  C19  C20   aromatic  1.427  0.020  1.427
 QEG  C19  H19   single    0.930  0.020  1.080
 QEG  C20  C21   single    1.471  0.020  1.471
 QEG  C20  C29   aromatic  1.370  0.020  1.370
 QEG  C21  C22   aromatic  1.397  0.020  1.397
 QEG  C21  C26   aromatic  1.397  0.020  1.397
 QEG  C22  C23   aromatic  1.385  0.020  1.385
 QEG  C22  H22   single    0.930  0.020  1.080
 QEG  C23  C24   aromatic  1.390  0.020  1.390
 QEG  C23  H23   single    0.930  0.020  1.080
 QEG  C24  C25   aromatic  1.388  0.020  1.388
 QEG  C24  H24   single    0.930  0.020  1.080
 QEG  C25  C26   aromatic  1.388  0.020  1.388
 QEG  C25  H25   single    0.930  0.020  1.080
 QEG  C26  H26   single    0.930  0.020  1.080
 QEG  C27  C28   aromatic  1.392  0.020  1.392
 QEG  C28  H28   single    0.930  0.020  1.080
 QEG  C29  H29   single    0.930  0.020  1.080
 QEG  C3   H30   single    0.970  0.020  1.090
 QEG  C4   H31   single    0.970  0.020  1.090
 QEG  O8   H32   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
 QEG  C29   S7   C18   92.21  3.000
 QEG  N2    C11  C12  115.07  3.000
 QEG  C12   C11  O2   121.89  3.000
 QEG  N2    C11  O2   122.95  3.000
 QEG  H12A  C12  H12  107.65  3.000
 QEG  H12A  C12  C13  109.53  3.000
 QEG  H12   C12  C13  109.64  3.000
 QEG  H12A  C12  C11  109.12  3.000
 QEG  H12   C12  C11  111.29  3.000
 QEG  C13   C12  C11  109.58  3.000
 QEG  H13A  C13  H13  107.14  3.000
 QEG  H13A  C13  C27  110.45  3.000
 QEG  H13   C13  C27  110.80  3.000
 QEG  H13A  C13  C12  109.27  3.000
 QEG  H13   C13  C12  108.47  3.000
 QEG  C27   C13  C12  110.63  3.000
 QEG  H14   C14  C27  119.77  3.000
 QEG  H14   C14  C17  119.16  3.000
 QEG  C27   C14  C17  121.06  3.000
 QEG  H15   C15  C28  118.87  3.000
 QEG  H15   C15  C16  120.45  3.000
 QEG  C28   C15  C16  120.65  3.000
 QEG  C18   C16  C17  120.09  3.000
 QEG  C18   C16  C15  121.59  3.000
 QEG  C17   C16  C15  118.31  3.000
 QEG  H17   C17  C16  119.99  3.000
 QEG  H17   C17  C14  119.29  3.000
 QEG  C16   C17  C14  120.71  3.000
 QEG  C19   C18  C16  127.94  3.000
 QEG  C19   C18  S7   110.44  3.000
 QEG  C16   C18  S7   121.60  3.000
 QEG  H19   C19  C20  123.82  3.000
 QEG  H19   C19  C18  122.42  3.000
 QEG  C20   C19  C18  113.75  3.000
 QEG  C29   C20  C21  124.32  3.000
 QEG  C29   C20  C19  111.32  3.000
 QEG  C21   C20  C19  124.34  3.000
 QEG  C26   C21  C22  118.28  3.000
 QEG  C26   C21  C20  120.84  3.000
 QEG  C22   C21  C20  120.88  3.000
 QEG  H22   C22  C23  119.11  3.000
 QEG  H22   C22  C21  120.04  3.000
 QEG  C23   C22  C21  120.84  3.000
 QEG  H23   C23  C24  120.08  3.000
 QEG  H23   C23  C22  119.58  3.000
 QEG  C24   C23  C22  120.34  3.000
 QEG  H24   C24  C25  120.27  3.000
 QEG  H24   C24  C23  120.31  3.000
 QEG  C25   C24  C23  119.42  3.000
 QEG  H25   C25  C26  119.52  3.000
 QEG  H25   C25  C24  120.22  3.000
 QEG  C26   C25  C24  120.26  3.000
 QEG  H26   C26  C25  118.90  3.000
 QEG  H26   C26  C21  120.23  3.000
 QEG  C25   C26  C21  120.87  3.000
 QEG  C28   C27  C14  118.10  3.000
 QEG  C28   C27  C13  121.05  3.000
 QEG  C14   C27  C13  120.56  3.000
 QEG  H28   C28  C27  119.71  3.000
 QEG  H28   C28  C15  119.15  3.000
 QEG  C27   C28  C15  121.10  3.000
 QEG  H29   C29  C20  128.04  3.000
 QEG  H29   C29  S7   119.69  3.000
 QEG  C20   C29  S7   112.27  3.000
 QEG  HN2   N2   C7   117.12  3.000
 QEG  HN2   N2   C11  119.14  3.000
 QEG  C7    N2   C11  122.98  3.000
 QEG  H7    C7   C8   108.77  3.000
 QEG  H7    C7   C6   110.03  3.000
 QEG  C8    C7   C6   110.41  3.000
 QEG  H7    C7   N2   108.08  3.000
 QEG  C8    C7   N2   111.33  3.000
 QEG  C6    C7   N2   108.19  3.000
 QEG  N1    C6   O1   122.89  3.000
 QEG  O1    C6   C7   121.75  3.000
 QEG  N1    C6   C7   115.31  3.000
 QEG  H8A   C8   H8   107.12  3.000
 QEG  H8A   C8   C9   110.37  3.000
 QEG  H8    C8   C9   109.50  3.000
 QEG  H8A   C8   C7   109.07  3.000
 QEG  H8    C8   C7   107.44  3.000
 QEG  C9    C8   C7   113.13  3.000
 QEG  H9A   C9   H9   106.49  3.000
 QEG  H9A   C9   C10  107.21  3.000
 QEG  H9    C9   C10  110.61  3.000
 QEG  H9A   C9   C8   109.39  3.000
 QEG  H9    C9   C8   110.97  3.000
 QEG  C10   C9   C8   111.95  3.000
 QEG  N4    C10  O4E  122.84  3.000
 QEG  O4E   C10  C9   122.11  3.000
 QEG  N4    C10  C9   115.05  3.000
 QEG  HN4A  N4   HN4  117.35  3.000
 QEG  HN4A  N4   C10  122.05  3.000
 QEG  HN4   N4   C10  120.59  3.000
 QEG  HN1   N1   C2   118.42  3.000
 QEG  HN1   N1   C6   119.15  3.000
 QEG  C2    N1   C6   122.40  3.000
 QEG  H2    C2   C3   108.80  3.000
 QEG  H2    C2   C1   109.37  3.000
 QEG  C3    C2   C1   110.37  3.000
 QEG  H2    C2   N1   109.60  3.000
 QEG  C3    C2   N1   108.12  3.000
 QEG  C1    C2   N1   110.55  3.000
 QEG  N9    C1   O9   123.73  3.000
 QEG  O9    C1   C2   121.70  3.000
 QEG  N9    C1   C2   114.48  3.000
 QEG  H30   C3   H3   107.28  3.000
 QEG  H30   C3   C4   110.26  3.000
 QEG  H3    C3   C4   109.91  3.000
 QEG  H30   C3   C2   108.88  3.000
 QEG  H3    C3   C2   107.19  3.000
 QEG  C4    C3   C2   113.10  3.000
 QEG  H31   C4   H4   105.92  3.000
 QEG  H31   C4   C5   106.64  3.000
 QEG  H4    C4   C5   106.67  3.000
 QEG  H31   C4   C3   109.91  3.000
 QEG  H4    C4   C3   111.71  3.000
 QEG  C5    C4   C3   115.44  3.000
 QEG  O8    C5   O8E  123.09  3.000
 QEG  O8E   C5   C4   123.57  3.000
 QEG  O8    C5   C4   113.32  3.000
 QEG  H32   O8   C5   109.98  3.000
 QEG  HN9A  N9   HN9  117.42  3.000
 QEG  HN9A  N9   C1   121.84  3.000
 QEG  HN9   N9   C1   120.72  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
 QEG  CONST_03  C20   C19  C18  S7     0.00   0.0  0
 QEG  CONST_04  C19   C20  C29  S7     0.00   0.0  0
 QEG  CONST_05  C21   C20  C29  S7   180.00   0.0  0
 QEG  CONST_06  C15   C16  C17  C14    0.00   0.0  0
 QEG  CONST_07  C18   C16  C17  C14  180.00   0.0  0
 QEG  CONST_08  C15   C28  C27  C14    0.00   0.0  0
 QEG  CONST_10  C27   C28  C15  C16    0.00   0.0  0
 QEG  CONST_11  C27   C14  C17  C16    0.00   0.0  0
 QEG  CONST_12  C29   S7   C18  C16  180.00   0.0  0
 QEG  CONST_13  C20   C19  C18  C16  180.00   0.0  0
 QEG  CONST_14  C28   C27  C14  C17    0.00   0.0  0
 QEG  CONST_15  C28   C15  C16  C17    0.00   0.0  0
 QEG  CONST_17  C20   C29  S7   C18    0.00   0.0  0
 QEG  CONST_18  C28   C15  C16  C18  180.00   0.0  0
 QEG  CONST_19  C21   C20  C19  C18  180.00   0.0  0
 QEG  CONST_20  C29   C20  C19  C18    0.00   0.0  0
 QEG  CONST_21  C29   S7   C18  C19    0.00   0.0  0
 QEG  CONST_24  C23   C22  C21  C20  180.00   0.0  0
 QEG  CONST_25  C25   C26  C21  C20  180.00   0.0  0
 QEG  CONST_26  C24   C23  C22  C21    0.00   0.0  0
 QEG  CONST_27  C24   C25  C26  C21    0.00   0.0  0
 QEG  CONST_29  C25   C26  C21  C22    0.00   0.0  0
 QEG  CONST_30  C25   C24  C23  C22    0.00   0.0  0
 QEG  CONST_31  C26   C21  C22  C23    0.00   0.0  0
 QEG  CONST_32  C26   C25  C24  C23    0.00   0.0  0
 QEG  CONST_34  C17   C14  C27  C13  180.00   0.0  0
 QEG  CONST_35  C15   C28  C27  C13  180.00   0.0  0
 QEG  CONST_36  H19   C19  C18  S7   180.00   0.0  0
 QEG  CONST_37  H28   C28  C27  C14  180.00   0.0  0
 QEG  CONST_38  H17   C17  C16  C15  180.00   0.0  0
 QEG  CONST_39  H14   C14  C17  C16  180.00   0.0  0
 QEG  CONST_40  H15   C15  C16  C17  180.00   0.0  0
 QEG  CONST_41  H29   C29  S7   C18  180.00   0.0  0
 QEG  CONST_42  H22   C22  C21  C20    0.00   0.0  0
 QEG  CONST_43  H26   C26  C21  C20    0.00   0.0  0
 QEG  CONST_44  H23   C23  C22  C21  180.00   0.0  0
 QEG  CONST_45  H25   C25  C26  C21  180.00   0.0  0
 QEG  CONST_46  H24   C24  C23  C22  180.00   0.0  0
 QEG  CONST_47  C7    N2   C11  O2     0.00   0.0  0
 QEG  CONST_48  C7    N2   C11  C12  180.00   0.0  0
 QEG  CONST_49  C2    N1   C6   C7   180.00   0.0  0
 QEG  CONST_50  C2    N1   C6   O1     0.00   0.0  0
 QEG  CONST_51  HN2   N2   C11  O2   180.00   0.0  0
 QEG  CONST_52  HN1   N1   C6   C7     0.00   0.0  0
 QEG  CONST_53  HN4   N4   C10  C9   180.00   0.0  0
 QEG  CONST_54  HN4A  N4   C10  C9     0.00   0.0  0
 QEG  CONST_55  HN9   N9   C1   C2   180.00   0.0  0
 QEG  CONST_56  HN9A  N9   C1   C2     0.00   0.0  0
 QEG  CONST_57  H32   O8   C5   C4   180.00   0.0  0
 QEG  Var_01    C14   C27  C13  C12   77.93  30.0  2
 QEG  Var_02    C27   C13  C12  C11   57.47  30.0  3
 QEG  Var_03    C13   C12  C11  O2    77.52  30.0  3
 QEG  Var_04    C10   C9   C8   C7   174.08  30.0  3
 QEG  Var_05    N4    C10  C9   C8   138.00  30.0  3
 QEG  Var_06    C5    C4   C3   C2   177.36  30.0  3
 QEG  Var_07    O8    C5   C4   C3   -28.90  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
 QEG  chir_01  C7  N2  C6  C8  positiv
 QEG  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
 QEG  plan-1  S7    0.020
 QEG  plan-1  C16   0.020
 QEG  plan-1  C18   0.020
 QEG  plan-1  C19   0.020
 QEG  plan-1  C20   0.020
 QEG  plan-1  C21   0.020
 QEG  plan-1  C29   0.020
 QEG  plan-1  H19   0.020
 QEG  plan-1  H29   0.020
 QEG  plan-2  C4    0.020
 QEG  plan-2  C5    0.020
 QEG  plan-2  O8E   0.020
 QEG  plan-2  O8    0.020
 QEG  plan-2  H32   0.020
 QEG  plan-3  C13   0.020
 QEG  plan-3  C14   0.020
 QEG  plan-3  C15   0.020
 QEG  plan-3  C16   0.020
 QEG  plan-3  C17   0.020
 QEG  plan-3  C18   0.020
 QEG  plan-3  C27   0.020
 QEG  plan-3  C28   0.020
 QEG  plan-3  H14   0.020
 QEG  plan-3  H15   0.020
 QEG  plan-3  H17   0.020
 QEG  plan-3  H28   0.020
 QEG  plan-4  C20   0.020
 QEG  plan-4  C21   0.020
 QEG  plan-4  C22   0.020
 QEG  plan-4  C23   0.020
 QEG  plan-4  C24   0.020
 QEG  plan-4  C25   0.020
 QEG  plan-4  C26   0.020
 QEG  plan-4  H22   0.020
 QEG  plan-4  H23   0.020
 QEG  plan-4  H24   0.020
 QEG  plan-4  H25   0.020
 QEG  plan-4  H26   0.020
 QEG  plan-5  O2    0.020
 QEG  plan-5  C11   0.020
 QEG  plan-5  C12   0.020
 QEG  plan-5  N2    0.020
 QEG  plan-5  C7    0.020
 QEG  plan-5  HN2   0.020
 QEG  plan-6  C7    0.020
 QEG  plan-6  C6    0.020
 QEG  plan-6  O1    0.020
 QEG  plan-6  N1    0.020
 QEG  plan-6  C2    0.020
 QEG  plan-6  HN1   0.020
 QEG  plan-7  C9    0.020
 QEG  plan-7  C10   0.020
 QEG  plan-7  O4E   0.020
 QEG  plan-7  N4    0.020
 QEG  plan-7  HN4   0.020
 QEG  plan-7  HN4A  0.020
 QEG  plan-8  C2    0.020
 QEG  plan-8  C1    0.020
 QEG  plan-8  O9    0.020
 QEG  plan-8  N9    0.020
 QEG  plan-8  HN9   0.020
 QEG  plan-8  HN9A  0.020

