# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 08:00:03 2020
#   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  71  40  .  2021-08-20  2021-08-20  
;
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  -0.495  -2.4461   0.8532  -1.1728
 QEG  S7    S  S2     0   0.239   6.6827   2.9938   0.0578
 QEG  C11   C  C      0   0.571  -1.8116  -0.0649  -0.6729
 QEG  C12   C  CH2    0  -0.572  -0.3256   0.0283  -0.4109
 QEG  C13   C  CH2    0  -0.509   0.4281   0.6884  -1.5663
 QEG  C14   C  C1     0  -0.285   2.8268  -0.0849  -1.4912
 QEG  C15   C  C1     0  -0.306   3.6257   2.2409  -0.2318
 QEG  C16   C  C      0   0.133   4.5790   1.2576  -0.5038
 QEG  C17   C  C1     0  -0.309   4.1560   0.0912  -1.1452
 QEG  C18   C  CR5    0  -0.208   5.9819   1.4256  -0.1283
 QEG  C19   C  CR15   0  -0.287   6.9165   0.4578   0.1073
 QEG  C20   C  CR5    0   0.208   8.2046   0.9710   0.4409
 QEG  C21   C  C      0   0.098   9.3731   0.1341   0.7504
 QEG  C22   C  C1     0  -0.316  10.6703   0.5928   0.5107
 QEG  C23   C  C1     0  -0.238  11.7697  -0.1931   0.8212
 QEG  C24   C  C1     0  -0.269  11.5955  -1.4577   1.3692
 QEG  C25   C  C1     0  -0.236  10.3106  -1.9273   1.6058
 QEG  C26   C  C1     0  -0.324   9.2107  -1.1389   1.3004
 QEG  C27   C  C      0   0.114   1.8754   0.8966  -1.2232
 QEG  C28   C  C1     0  -0.289   2.2995   2.0620  -0.5902
 QEG  C29   C  CR15   0  -0.571   8.2097   2.3390   0.4523
 QEG  N2    N  NH1    0  -0.640  -2.4006  -1.2168  -0.3057
 QEG  C7    C  CH1    0  -0.205  -3.8326  -1.3664  -0.3322
 QEG  C6    C  C      0   0.570  -4.4851  -0.4294   0.6827
 QEG  O1    O  O      0  -0.491  -3.9754  -0.2003   1.7676
 QEG  C8    C  CH2    0  -0.453  -4.2234  -2.8073  -0.0007
 QEG  C9    C  CH2    0  -0.584  -3.7933  -3.7752  -1.0911
 QEG  C10   C  C      0   0.529  -4.1802  -5.2118  -0.8015
 QEG  O4E   O  O      0  -0.492  -4.9377  -5.5207   0.1068
 QEG  N4    N  NH2    0  -0.805  -3.6276  -6.1140  -1.6276
 QEG  N1    N  NH1    0  -0.629  -5.6661   0.0756   0.3047
 QEG  C2    C  CH1    0  -0.188  -6.5020   0.8172   1.2096
 QEG  C1    C  C      0   0.517  -7.0624  -0.1126   2.2891
 QEG  O9    O  O      0  -0.482  -7.2121  -1.3084   2.0979
 QEG  C3    C  CH2    0  -0.448  -7.6423   1.4980   0.4482
 QEG  C4    C  CH2    0  -0.584  -7.1372   2.5185  -0.5604
 QEG  C5    C  C      0   0.418  -8.2338   3.2934  -1.3135
 QEG  O8E   O  O      0  -0.606  -9.4215   3.0103  -1.0633
 QEG  O8    O  OC    -1  -0.629  -7.8304   4.1521  -2.1246
 QEG  N9    N  NH2    0  -0.801  -7.4042   0.5069   3.4263
 QEG  H12   H  HCH2   0   0.278  -0.2007   0.6289   0.4958
 QEG  H12A  H  HCH2   0   0.263   0.1002  -0.9535  -0.1924
 QEG  H13   H  HCH2   0   0.255   0.3465   0.0616  -2.4573
 QEG  H13A  H  HCH2   0   0.256  -0.0391   1.6452  -1.8027
 QEG  H14   H  H      0   0.251   2.5261  -0.9979  -1.9918
 QEG  H15   H  H      0   0.252   3.9120   3.1534   0.2780
 QEG  H17   H  H      0   0.254   4.8745  -0.6805  -1.3913
 QEG  H19   H  HCR5   0   0.264   6.6932  -0.5983   0.0414
 QEG  H22   H  H      0   0.251  10.8258   1.5671   0.0640
 QEG  H23   H  H      0   0.259  12.7661   0.1813   0.6255
 QEG  H24   H  H      0   0.257  12.4543  -2.0719   1.6067
 QEG  H25   H  H      0   0.258  10.1604  -2.9093   2.0355
 QEG  H26   H  H      0   0.254   8.2177  -1.5157   1.5107
 QEG  H28   H  H      0   0.253   1.5821   2.8434  -0.3677
 QEG  H29   H  HCR5   0   0.295   9.0302   2.9979   0.6934
 QEG  HN2   H  HNH1   0   0.403  -1.8587  -1.9018   0.1973
 QEG  H7    H  HCH1   0   0.272  -4.1996  -1.1237  -1.3349
 QEG  H8    H  HCH2   0   0.251  -3.7854  -3.0860   0.9613
 QEG  H8A   H  HCH2   0   0.263  -5.3059  -2.8492   0.1283
 QEG  H9    H  HCH2   0   0.280  -4.2542  -3.4868  -2.0418
 QEG  H9A   H  HCH2   0   0.269  -2.7145  -3.7246  -1.2604
 QEG  HN4   H  HNH2   0   0.406  -3.0436  -5.8386  -2.3984
 QEG  HN4A  H  HNH2   0   0.398  -3.8777  -7.0870  -1.5617
 QEG  HN1   H  HNH1   0   0.402  -6.0536  -0.2002  -0.5840
 QEG  H2    H  HCH1   0   0.267  -5.8985   1.5940   1.6900
 QEG  H3    H  HCH2   0   0.233  -8.2544   0.7378  -0.0453
 QEG  H30   H  HCH2   0   0.243  -8.2927   1.9908   1.1726
 QEG  H4    H  HCH2   0   0.228  -6.4886   3.2402  -0.0515
 QEG  H31   H  HCH2   0   0.230  -6.4942   2.0351  -1.3026
 QEG  HN9   H  HNH2   0   0.408  -7.2440   1.4898   3.5647
 QEG  HN9A  H  HNH2   0   0.402  -7.8428  -0.0003   4.1774

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    1.438  0.020  1.438
 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    1.440  0.020  1.440
 QEG  N2   C11   single    1.345  0.020  1.345
 QEG  N2   HN2   single    0.860  0.020  1.020
 QEG  O2   C11   double    1.223  0.020  1.223
 QEG  C3   C4    single    1.521  0.020  1.521
 QEG  C3   H3    single    0.970  0.020  1.090
 QEG  C4   C5    single    1.540  0.020  1.540
 QEG  C4   H4    single    0.970  0.020  1.090
 QEG  N4   C10   single    1.342  0.020  1.342
 QEG  N4   HN4   single    0.860  0.020  1.020
 QEG  N4   HN4A  single    0.860  0.020  1.020
 QEG  C5   O8    deloc     1.248  0.020  1.248
 QEG  C5   O8E   deloc     1.246  0.020  1.246
 QEG  C6   C7    single    1.528  0.020  1.528
 QEG  C7   C8    single    1.529  0.020  1.529
 QEG  C7   H7    single    0.970  0.020  1.090
 QEG  S7   C18   aromatic  1.728  0.020  1.728
 QEG  S7   C29   aromatic  1.708  0.020  1.708
 QEG  C8   C9    single    1.520  0.020  1.520
 QEG  C8   H8    single    0.970  0.020  1.090
 QEG  C8   H8A   single    0.970  0.020  1.090
 QEG  C9   C10   single    1.516  0.020  1.516
 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    1.222  0.020  1.222
 QEG  C11  C12   single    1.512  0.020  1.512
 QEG  C12  C13   single    1.529  0.020  1.529
 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  1.385  0.020  1.385
 QEG  C14  C27   aromatic  1.393  0.020  1.393
 QEG  C14  H14   single    0.930  0.020  1.080
 QEG  C15  C16   aromatic  1.396  0.020  1.396
 QEG  C15  C28   aromatic  1.385  0.020  1.385
 QEG  C15  H15   single    0.930  0.020  1.080
 QEG  C16  C17   aromatic  1.397  0.020  1.397
 QEG  C16  C18   single    1.462  0.020  1.462
 QEG  C17  H17   single    0.930  0.020  1.080
 QEG  C18  C19   aromatic  1.366  0.020  1.366
 QEG  C19  C20   aromatic  1.426  0.020  1.426
 QEG  C19  H19   single    0.930  0.020  1.080
 QEG  C20  C21   single    1.470  0.020  1.470
 QEG  C20  C29   aromatic  1.368  0.020  1.368
 QEG  C21  C22   aromatic  1.397  0.020  1.397
 QEG  C21  C26   aromatic  1.396  0.020  1.396
 QEG  C22  C23   aromatic  1.387  0.020  1.387
 QEG  C22  H22   single    0.930  0.020  1.080
 QEG  C23  C24   aromatic  1.389  0.020  1.389
 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  1.387  0.020  1.387
 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

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   92.26  3.000
 QEG  N2    C11  C12  115.85  3.000
 QEG  C12   C11  O2   122.32  3.000
 QEG  N2    C11  O2   121.83  3.000
 QEG  H12A  C12  H12  106.44  3.000
 QEG  H12A  C12  C13  110.30  3.000
 QEG  H12   C12  C13  109.43  3.000
 QEG  H12A  C12  C11  111.25  3.000
 QEG  H12   C12  C11  106.83  3.000
 QEG  C13   C12  C11  112.34  3.000
 QEG  H13A  C13  H13  107.13  3.000
 QEG  H13A  C13  C27  109.92  3.000
 QEG  H13   C13  C27  109.75  3.000
 QEG  H13A  C13  C12  109.35  3.000
 QEG  H13   C13  C12  109.37  3.000
 QEG  C27   C13  C12  111.23  3.000
 QEG  H14   C14  C27  119.54  3.000
 QEG  H14   C14  C17  119.26  3.000
 QEG  C27   C14  C17  121.20  3.000
 QEG  H15   C15  C28  118.90  3.000
 QEG  H15   C15  C16  120.28  3.000
 QEG  C28   C15  C16  120.82  3.000
 QEG  C18   C16  C17  120.30  3.000
 QEG  C18   C16  C15  121.62  3.000
 QEG  C17   C16  C15  118.09  3.000
 QEG  H17   C17  C16  119.91  3.000
 QEG  H17   C17  C14  119.31  3.000
 QEG  C16   C17  C14  120.77  3.000
 QEG  C19   C18  C16  128.28  3.000
 QEG  C19   C18  S7   110.31  3.000
 QEG  C16   C18  S7   121.41  3.000
 QEG  H19   C19  C20  123.52  3.000
 QEG  H19   C19  C18  122.69  3.000
 QEG  C20   C19  C18  113.79  3.000
 QEG  C29   C20  C21  124.37  3.000
 QEG  C29   C20  C19  111.42  3.000
 QEG  C21   C20  C19  124.21  3.000
 QEG  C26   C21  C22  118.36  3.000
 QEG  C26   C21  C20  120.63  3.000
 QEG  C22   C21  C20  121.00  3.000
 QEG  H22   C22  C23  119.23  3.000
 QEG  H22   C22  C21  119.97  3.000
 QEG  C23   C22  C21  120.79  3.000
 QEG  H23   C23  C24  120.11  3.000
 QEG  H23   C23  C22  119.57  3.000
 QEG  C24   C23  C22  120.32  3.000
 QEG  H24   C24  C25  120.33  3.000
 QEG  H24   C24  C23  120.25  3.000
 QEG  C25   C24  C23  119.42  3.000
 QEG  H25   C25  C26  119.54  3.000
 QEG  H25   C25  C24  120.20  3.000
 QEG  C26   C25  C24  120.26  3.000
 QEG  H26   C26  C25  119.11  3.000
 QEG  H26   C26  C21  120.04  3.000
 QEG  C25   C26  C21  120.84  3.000
 QEG  C28   C27  C14  117.98  3.000
 QEG  C28   C27  C13  120.89  3.000
 QEG  C14   C27  C13  121.10  3.000
 QEG  H28   C28  C27  119.68  3.000
 QEG  H28   C28  C15  119.18  3.000
 QEG  C27   C28  C15  121.15  3.000
 QEG  H29   C29  C20  127.95  3.000
 QEG  H29   C29  S7   119.82  3.000
 QEG  C20   C29  S7   112.22  3.000
 QEG  HN2   N2   C7   118.25  3.000
 QEG  HN2   N2   C11  118.87  3.000
 QEG  C7    N2   C11  121.30  3.000
 QEG  H7    C7   C8   108.77  3.000
 QEG  H7    C7   C6   109.23  3.000
 QEG  C8    C7   C6   108.95  3.000
 QEG  H7    C7   N2   109.09  3.000
 QEG  C8    C7   N2   110.36  3.000
 QEG  C6    C7   N2   110.41  3.000
 QEG  N1    C6   O1   123.27  3.000
 QEG  O1    C6   C7   121.83  3.000
 QEG  N1    C6   C7   114.87  3.000
 QEG  H8A   C8   H8   106.49  3.000
 QEG  H8A   C8   C9   109.95  3.000
 QEG  H8    C8   C9   110.82  3.000
 QEG  H8A   C8   C7   108.38  3.000
 QEG  H8    C8   C7   109.18  3.000
 QEG  C9    C8   C7   111.85  3.000
 QEG  H9A   C9   H9   105.59  3.000
 QEG  H9A   C9   C10  108.99  3.000
 QEG  H9    C9   C10  107.94  3.000
 QEG  H9A   C9   C8   111.15  3.000
 QEG  H9    C9   C8   109.63  3.000
 QEG  C10   C9   C8   113.22  3.000
 QEG  N4    C10  O4E  122.86  3.000
 QEG  O4E   C10  C9   122.66  3.000
 QEG  N4    C10  C9   114.48  3.000
 QEG  HN4A  N4   HN4  117.33  3.000
 QEG  HN4A  N4   C10  120.46  3.000
 QEG  HN4   N4   C10  121.79  3.000
 QEG  HN1   N1   C2   118.20  3.000
 QEG  HN1   N1   C6   119.00  3.000
 QEG  C2    N1   C6   121.98  3.000
 QEG  H2    C2   C3   108.26  3.000
 QEG  H2    C2   C1   108.86  3.000
 QEG  C3    C2   C1   110.37  3.000
 QEG  H2    C2   N1   108.76  3.000
 QEG  C3    C2   N1   110.45  3.000
 QEG  C1    C2   N1   110.08  3.000
 QEG  N9    C1   O9   123.71  3.000
 QEG  O9    C1   C2   121.98  3.000
 QEG  N9    C1   C2   114.28  3.000
 QEG  H30   C3   H3   106.26  3.000
 QEG  H30   C3   C4   109.58  3.000
 QEG  H3    C3   C4   110.67  3.000
 QEG  H30   C3   C2   108.34  3.000
 QEG  H3    C3   C2   109.40  3.000
 QEG  C4    C3   C2   112.38  3.000
 QEG  H31   C4   H4   104.95  3.000
 QEG  H31   C4   C5   108.00  3.000
 QEG  H4    C4   C5   108.50  3.000
 QEG  H31   C4   C3   110.40  3.000
 QEG  H4    C4   C3   109.30  3.000
 QEG  C5    C4   C3   115.18  3.000
 QEG  O8    C5   O8E  126.49  3.000
 QEG  O8E   C5   C4   117.79  3.000
 QEG  O8    C5   C4   115.72  3.000
 QEG  HN9A  N9   HN9  117.33  3.000
 QEG  HN9A  N9   C1   120.77  3.000
 QEG  HN9   N9   C1   121.90  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      0.00   0.0  0
 QEG  CONST_54  HN4A  N4   C10  C9    180.00   0.0  0
 QEG  CONST_55  HN9   N9   C1   C2      0.00   0.0  0
 QEG  CONST_56  HN9A  N9   C1   C2    180.00   0.0  0
 QEG  Var_01    C14   C27  C13  C12    89.33  30.0  2
 QEG  Var_02    C27   C13  C12  C11   174.16  30.0  3
 QEG  Var_03    C13   C12  C11  O2    -42.06  30.0  3
 QEG  Var_04    C10   C9   C8   C7   -179.32  30.0  3
 QEG  Var_05    N4    C10  C9   C8   -169.56  30.0  3
 QEG  Var_06    C5    C4   C3   C2   -177.08  30.0  3
 QEG  Var_07    O8    C5   C4   C3    178.64  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-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

