# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:58:15 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CC(Cc2cc1OC)NC(=O)C3=C(O)C(=O)NC(=N3)[C@@H]4CCCN4C(=O)CSc5ccccc5Cl
#
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
 GYA  GYA  2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide  ligand  69  40  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GYA
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
 GYA  C1   C   CR6   0   0.482  -5.8805   1.8325  -0.7465
 GYA  C10  C   CH3   0  -0.435   6.0168   2.2470  -1.7555
 GYA  C11  C   CR6   0   0.318   4.5798   0.7772   1.2365
 GYA  C12  C   CH3   0  -0.436   5.7542  -0.3760   2.9349
 GYA  C13  C   CR16  0  -0.427   3.3529   0.5692   1.8433
 GYA  C14  C   CR56  0   0.089   2.2088   1.1053   1.2639
 GYA  C15  C   CH2   0  -0.503   0.7864   0.9543   1.7090
 GYA  C16  C   CR6   0   0.514  -4.6345  -0.1339  -0.1679
 GYA  C17  C   CH1   0  -0.152  -4.6860  -1.6348  -0.0310
 GYA  C19  C   CH2   0  -0.759  -0.9811  -2.3366  -0.1942
 GYA  C2   C   CR6   0   0.227  -4.6967   2.5826  -0.3357
 GYA  C20  C   CR6   0  -0.025   1.7293  -1.8737  -0.5730
 GYA  C21  C   CR16  0  -0.279   1.9116  -2.6538   0.5662
 GYA  C22  C   CR16  0  -0.224   3.1877  -2.9606   1.0182
 GYA  C23  C   CR16  0  -0.275   4.3044  -2.4965   0.3439
 GYA  C24  C   CR16  0  -0.186   4.1427  -1.7055  -0.7838
 GYA  C25  C   CR6   0  -0.047   2.8698  -1.4053  -1.2301
 GYA  C26  C   CH2   0  -0.288  -3.2530  -2.8243   1.5075
 GYA  C27  C   CH2   0  -0.467  -4.6932  -3.2136   1.7991
 GYA  C28  C   CH2   0  -0.479  -5.4883  -2.0476   1.2226
 GYA  C3   C   CR6   0  -0.002  -3.6036   1.8980   0.1006
 GYA  C4   C   C     0   0.548  -2.3111   2.5639   0.4653
 GYA  C5   C   CR15  0  -0.070   0.0593   2.0538   0.9137
 GYA  C6   C   CH2   0  -0.479   0.9223   2.2834  -0.3470
 GYA  C7   C   CR56  0   0.085   2.2855   1.8506   0.1046
 GYA  C8   C   CR16  0  -0.445   3.5113   2.0651  -0.5158
 GYA  C9   C   CR6   0   0.309   4.6579   1.5207   0.0388
 GYA  N1   N   NH1   0  -0.663  -1.3086   1.6937   0.6462
 GYA  N2   N   N     0  -0.469  -3.6064   0.5338   0.1955
 GYA  N3   N   NT    0  -0.475  -3.3651  -2.1774   0.2065
 GYA  N4   N   NR16  0  -0.688  -5.7523   0.4754  -0.6408
 GYA  O1   O   O     0  -0.470  -6.8881   2.3823  -1.1644
 GYA  O2   O   OH1   0  -0.590  -4.7771   3.9032  -0.4509
 GYA  O3   O   O2    0  -0.471   5.8955   1.6334  -0.4910
 GYA  O5   O   O     0  -0.480  -2.2015   3.7768   0.5702
 GYA  O6   O   O     0  -0.474  -2.5607  -1.5076  -1.7857
 GYA  S1   S   S2    0   0.105   0.1695  -1.4557  -1.2743
 GYA  CL1  CL  CL    0  -0.113   2.6858  -0.4513  -2.6641
 GYA  H1   H   HCH3  0   0.221   5.4161   1.7378  -2.5149
 GYA  H2   H   HCH3  0   0.223   5.7291   3.3020  -1.7339
 GYA  H3   H   HCH3  0   0.257   7.0659   2.1801  -2.0345
 GYA  H4   H   HCH3  0   0.224   5.4135   0.2703   3.7496
 GYA  H5   H   HCH3  0   0.222   5.1307  -1.2741   2.9186
 GYA  H6   H   HCH3  0   0.256   6.7829  -0.6704   3.1299
 GYA  H7   H   HCR6  0   0.261   3.2730  -0.0233   2.7451
 GYA  H8   H   HCH2  0   0.233   0.4143  -0.0396   1.4271
 GYA  H9   H   HCH2  0   0.258   0.6390   1.0551   2.7853
 GYA  H10  H   HCH1  0   0.305  -5.1287  -2.0638  -0.9354
 GYA  H11  H   HCH2  0   0.295  -0.8433  -2.0354   0.8459
 GYA  H12  H   HCH2  0   0.336  -0.8242  -3.4174  -0.2518
 GYA  H13  H   HCR6  0   0.271   1.0627  -3.0444   1.1091
 GYA  H14  H   HCR6  0   0.262   3.2992  -3.5763   1.9008
 GYA  H15  H   HCR6  0   0.264   5.2999  -2.7402   0.6885
 GYA  H16  H   HCR6  0   0.277   5.0031  -1.3261  -1.3183
 GYA  H17  H   HCH2  0   0.251  -2.8676  -2.1318   2.2623
 GYA  H18  H   HCH2  0   0.270  -2.5895  -3.6872   1.4642
 GYA  H19  H   HCH2  0   0.253  -4.9411  -4.1418   1.2819
 GYA  H20  H   HCH2  0   0.264  -4.8759  -3.3588   2.8624
 GYA  H21  H   HCH2  0   0.261  -5.5168  -1.2256   1.9410
 GYA  H22  H   HCH2  0   0.276  -6.5153  -2.3073   0.9726
 GYA  H23  H   HCR5  0   0.266   0.0603   2.9710   1.5052
 GYA  H24  H   HCH2  0   0.242   0.5714   1.6517  -1.1695
 GYA  H25  H   HCH2  0   0.247   0.8780   3.3180  -0.6913
 GYA  H26  H   HCR6  0   0.264   3.5560   2.6393  -1.4321
 GYA  H27  H   HNH1  0   0.394  -1.5219   0.7228   0.4737
 GYA  H28  H   HNR6  0   0.438  -6.5421  -0.0849  -0.9408
 GYA  H29  H   HOH1  0   0.475  -5.6540   4.1252  -0.8020
 GYA  C18  C   C     0   0.601  -2.3742  -1.9775  -0.6751
 GYA  O4   O   O2    0  -0.471   5.7544   0.2954   1.6946

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
 GYA  CL1  C25  single    1.732  0.020  1.732
 GYA  C24  C25  aromatic  1.382  0.020  1.382
 GYA  C24  C23  aromatic  1.387  0.020  1.387
 GYA  C25  C20  aromatic  1.397  0.020  1.397
 GYA  C10  O3   single    1.411  0.020  1.411
 GYA  C23  C22  aromatic  1.385  0.020  1.385
 GYA  C20  S1   single    1.761  0.020  1.761
 GYA  C20  C21  aromatic  1.393  0.020  1.393
 GYA  S1   C19  single    1.807  0.020  1.807
 GYA  O3   C9   single    1.351  0.020  1.351
 GYA  C22  C21  aromatic  1.388  0.020  1.388
 GYA  C8   C9   aromatic  1.385  0.020  1.385
 GYA  C8   C7   aromatic  1.390  0.020  1.390
 GYA  C9   C11  aromatic  1.412  0.020  1.412
 GYA  C19  C18  single    1.517  0.020  1.517
 GYA  C6   C7   single    1.500  0.020  1.500
 GYA  C6   C5   single    1.545  0.020  1.545
 GYA  C7   C14  aromatic  1.380  0.020  1.380
 GYA  C12  O4   single    1.410  0.020  1.410
 GYA  O6   C18  double    1.220  0.020  1.220
 GYA  C11  O4   single    1.350  0.020  1.350
 GYA  C11  C13  aromatic  1.384  0.020  1.384
 GYA  C18  N3   single    1.341  0.020  1.341
 GYA  C14  C13  aromatic  1.390  0.020  1.390
 GYA  C14  C15  single    1.498  0.020  1.498
 GYA  C5   N1   single    1.440  0.020  1.440
 GYA  C5   C15  single    1.539  0.020  1.539
 GYA  N1   C4   single    1.340  0.020  1.340
 GYA  N3   C26  single    1.457  0.020  1.457
 GYA  N3   C17  single    1.448  0.020  1.448
 GYA  C4   O5   double    1.222  0.020  1.222
 GYA  C4   C3   single    1.499  0.020  1.499
 GYA  C26  C27  single    1.520  0.020  1.520
 GYA  N2   C3   single    1.368  0.020  1.368
 GYA  N2   C16  double    1.279  0.020  1.279
 GYA  C3   C2   double    1.362  0.020  1.362
 GYA  C17  C16  single    1.508  0.020  1.508
 GYA  C17  C28  single    1.545  0.020  1.545
 GYA  C16  N4   single    1.358  0.020  1.358
 GYA  C2   O2   single    1.328  0.020  1.328
 GYA  C2   C1   single    1.460  0.020  1.460
 GYA  C27  C28  single    1.525  0.020  1.525
 GYA  N4   C1   single    1.367  0.020  1.367
 GYA  C1   O1   double    1.222  0.020  1.222
 GYA  C10  H1   single    0.970  0.020  1.090
 GYA  C10  H2   single    0.970  0.020  1.090
 GYA  C10  H3   single    0.970  0.020  1.090
 GYA  C12  H4   single    0.970  0.020  1.090
 GYA  C12  H5   single    0.970  0.020  1.090
 GYA  C12  H6   single    0.970  0.020  1.090
 GYA  C13  H7   single    0.930  0.020  1.080
 GYA  C15  H8   single    0.970  0.020  1.090
 GYA  C15  H9   single    0.970  0.020  1.090
 GYA  C17  H10  single    0.970  0.020  1.090
 GYA  C19  H11  single    0.970  0.020  1.090
 GYA  C19  H12  single    0.970  0.020  1.090
 GYA  C21  H13  single    0.930  0.020  1.080
 GYA  C22  H14  single    0.930  0.020  1.080
 GYA  C23  H15  single    0.930  0.020  1.080
 GYA  C24  H16  single    0.930  0.020  1.080
 GYA  C26  H17  single    0.970  0.020  1.090
 GYA  C26  H18  single    0.970  0.020  1.090
 GYA  C27  H19  single    0.970  0.020  1.090
 GYA  C27  H20  single    0.970  0.020  1.090
 GYA  C28  H21  single    0.970  0.020  1.090
 GYA  C28  H22  single    0.970  0.020  1.090
 GYA  C5   H23  single    0.970  0.020  1.090
 GYA  C6   H24  single    0.970  0.020  1.090
 GYA  C6   H25  single    0.970  0.020  1.090
 GYA  C8   H26  single    0.930  0.020  1.080
 GYA  N1   H27  single    0.860  0.020  1.020
 GYA  N4   H28  single    0.860  0.020  1.020
 GYA  O2   H29  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
 GYA  O1   C1   N4   123.40  3.000
 GYA  O1   C1   C2   122.26  3.000
 GYA  N4   C1   C2   114.34  3.000
 GYA  H3   C10  H2   108.55  3.000
 GYA  H3   C10  H1   108.84  3.000
 GYA  H2   C10  H1   108.56  3.000
 GYA  H3   C10  O3   106.62  3.000
 GYA  H2   C10  O3   112.28  3.000
 GYA  H1   C10  O3   111.87  3.000
 GYA  O4   C11  C9   115.33  3.000
 GYA  O4   C11  C13  124.67  3.000
 GYA  C9   C11  C13  120.00  3.000
 GYA  H6   C12  H5   108.64  3.000
 GYA  H6   C12  H4   108.71  3.000
 GYA  H5   C12  H4   108.59  3.000
 GYA  H6   C12  O4   106.64  3.000
 GYA  H5   C12  O4   112.21  3.000
 GYA  H4   C12  O4   111.94  3.000
 GYA  H7   C13  C14  119.86  3.000
 GYA  H7   C13  C11  120.87  3.000
 GYA  C14  C13  C11  119.26  3.000
 GYA  C7   C14  C15  110.90  3.000
 GYA  C15  C14  C13  128.23  3.000
 GYA  C7   C14  C13  120.84  3.000
 GYA  H9   C15  H8   106.92  3.000
 GYA  H9   C15  C5   112.33  3.000
 GYA  H8   C15  C5   110.71  3.000
 GYA  H9   C15  C14  114.34  3.000
 GYA  H8   C15  C14  109.68  3.000
 GYA  C5   C15  C14  102.88  3.000
 GYA  N4   C16  N2   121.77  3.000
 GYA  N4   C16  C17  116.75  3.000
 GYA  N2   C16  C17  121.43  3.000
 GYA  H10  C17  N3   110.96  3.000
 GYA  H10  C17  C28  110.84  3.000
 GYA  N3   C17  C28  103.93  3.000
 GYA  H10  C17  C16  109.20  3.000
 GYA  C28  C17  C16  110.94  3.000
 GYA  N3   C17  C16  110.90  3.000
 GYA  H12  C19  H11  107.74  3.000
 GYA  H12  C19  S1   111.03  3.000
 GYA  H11  C19  S1   110.77  3.000
 GYA  H12  C19  C18  110.43  3.000
 GYA  H11  C19  C18  110.65  3.000
 GYA  S1   C19  C18  106.25  3.000
 GYA  O2   C2   C3   125.20  3.000
 GYA  O2   C2   C1   115.93  3.000
 GYA  C3   C2   C1   118.86  3.000
 GYA  S1   C20  C25  117.15  3.000
 GYA  S1   C20  C21  125.09  3.000
 GYA  C25  C20  C21  117.75  3.000
 GYA  H13  C21  C22  118.59  3.000
 GYA  H13  C21  C20  120.70  3.000
 GYA  C22  C21  C20  120.70  3.000
 GYA  H14  C22  C23  120.33  3.000
 GYA  H14  C22  C21  119.09  3.000
 GYA  C23  C22  C21  120.58  3.000
 GYA  H15  C23  C24  119.67  3.000
 GYA  H15  C23  C22  120.78  3.000
 GYA  C24  C23  C22  119.55  3.000
 GYA  H16  C24  C25  119.80  3.000
 GYA  H16  C24  C23  120.60  3.000
 GYA  C25  C24  C23  119.60  3.000
 GYA  CL1  C25  C24  119.00  3.000
 GYA  C24  C25  C20  121.82  3.000
 GYA  CL1  C25  C20  119.16  3.000
 GYA  H18  C26  H17  108.31  3.000
 GYA  H18  C26  N3   111.28  3.000
 GYA  H17  C26  N3   111.21  3.000
 GYA  H18  C26  C27  112.45  3.000
 GYA  H17  C26  C27  111.31  3.000
 GYA  N3   C26  C27  102.24  3.000
 GYA  H20  C27  H19  108.14  3.000
 GYA  H20  C27  C28  112.57  3.000
 GYA  H19  C27  C28  110.67  3.000
 GYA  H20  C27  C26  112.36  3.000
 GYA  H19  C27  C26  110.01  3.000
 GYA  C28  C27  C26  103.05  3.000
 GYA  H22  C28  H21  107.83  3.000
 GYA  H22  C28  C27  113.36  3.000
 GYA  H21  C28  C27  109.91  3.000
 GYA  H22  C28  C17  111.56  3.000
 GYA  H21  C28  C17  110.26  3.000
 GYA  C27  C28  C17  103.91  3.000
 GYA  N2   C3   C4   115.34  3.000
 GYA  N2   C3   C2   121.48  3.000
 GYA  C4   C3   C2   123.15  3.000
 GYA  O5   C4   N1   124.46  3.000
 GYA  O5   C4   C3   122.61  3.000
 GYA  N1   C4   C3   112.93  3.000
 GYA  H23  C5   N1   108.17  3.000
 GYA  H23  C5   C6   108.47  3.000
 GYA  N1   C5   C6   114.60  3.000
 GYA  H23  C5   C15  108.65  3.000
 GYA  N1   C5   C15  111.48  3.000
 GYA  C6   C5   C15  105.30  3.000
 GYA  H25  C6   H24  107.27  3.000
 GYA  H25  C6   C7   113.92  3.000
 GYA  H24  C6   C7   110.55  3.000
 GYA  H25  C6   C5   112.07  3.000
 GYA  H24  C6   C5   110.38  3.000
 GYA  C7   C6   C5   102.66  3.000
 GYA  C8   C7   C6   128.49  3.000
 GYA  C6   C7   C14  110.99  3.000
 GYA  C8   C7   C14  120.46  3.000
 GYA  H26  C8   C9   120.88  3.000
 GYA  H26  C8   C7   119.74  3.000
 GYA  C9   C8   C7   119.37  3.000
 GYA  O3   C9   C8   124.64  3.000
 GYA  C8   C9   C11  120.05  3.000
 GYA  O3   C9   C11  115.30  3.000
 GYA  H27  N1   C5   118.25  3.000
 GYA  H27  N1   C4   116.35  3.000
 GYA  C5   N1   C4   125.01  3.000
 GYA  C3   N2   C16  120.19  3.000
 GYA  C26  N3   C18  126.59  3.000
 GYA  C26  N3   C17  112.52  3.000
 GYA  C18  N3   C17  120.69  3.000
 GYA  H28  N4   C16  119.75  3.000
 GYA  H28  N4   C1   116.92  3.000
 GYA  C16  N4   C1   123.33  3.000
 GYA  H29  O2   C2   108.27  3.000
 GYA  C9   O3   C10  117.81  3.000
 GYA  C20  S1   C19  102.14  3.000
 GYA  O6   C18  N3   122.87  3.000
 GYA  N3   C18  C19  115.78  3.000
 GYA  O6   C18  C19  121.33  3.000
 GYA  C12  O4   C11  117.92  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
 GYA  CONST_01  C7   C8   C9   C11     0.00   0.0  0
 GYA  CONST_02  C7   C14  C13  C11     0.00   0.0  0
 GYA  CONST_03  C8   C9   C11  C13     0.00   0.0  0
 GYA  CONST_04  C8   C7   C14  C13     0.00   0.0  0
 GYA  CONST_05  C9   C8   C7   C14     0.00   0.0  0
 GYA  CONST_06  C9   C11  C13  C14     0.00   0.0  0
 GYA  CONST_07  C23  C24  C25  C20     0.00   0.0  0
 GYA  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 GYA  CONST_09  C24  C25  C20  C21     0.00   0.0  0
 GYA  CONST_10  C24  C23  C22  C21     0.00   0.0  0
 GYA  CONST_11  C25  C24  C23  C22     0.00   0.0  0
 GYA  CONST_12  C25  C20  C21  C22     0.00   0.0  0
 GYA  CONST_13  N2   C16  N4   C1      0.00   0.0  0
 GYA  CONST_14  C17  C16  N4   C1    180.00   0.0  0
 GYA  CONST_15  C2   C1   N4   C16     0.00   0.0  0
 GYA  CONST_16  C3   N2   C16  C17   180.00   0.0  0
 GYA  CONST_17  N4   C16  N2   C3      0.00   0.0  0
 GYA  CONST_18  O3   C9   C11  C13   180.00   0.0  0
 GYA  CONST_19  O4   C11  C13  C14   180.00   0.0  0
 GYA  CONST_20  CL1  C25  C20  C21   180.00   0.0  0
 GYA  CONST_21  S1   C20  C21  C22   180.00   0.0  0
 GYA  CONST_22  CL1  C25  C24  C23   180.00   0.0  0
 GYA  CONST_23  S1   C20  C25  C24   180.00   0.0  0
 GYA  CONST_24  O3   C9   C8   C7    180.00   0.0  0
 GYA  CONST_25  O4   C11  C9   C8    180.00   0.0  0
 GYA  CONST_26  O1   C1   N4   C16   180.00   0.0  0
 GYA  CONST_27  H26  C8   C9   C11   180.00   0.0  0
 GYA  CONST_28  H7   C13  C14  C15     0.00   0.0  0
 GYA  CONST_29  H16  C24  C25  C20   180.00   0.0  0
 GYA  CONST_30  H14  C22  C21  C20   180.00   0.0  0
 GYA  CONST_31  H15  C23  C22  C21   180.00   0.0  0
 GYA  CONST_32  H13  C21  C22  C23   180.00   0.0  0
 GYA  CONST_33  H28  N4   C16  C17     0.00   0.0  0
 GYA  CONST_34  C19  C18  N3   C17   180.00   0.0  0
 GYA  CONST_35  O6   C18  N3   C17     0.00   0.0  0
 GYA  CONST_36  C26  N3   C18  C19     0.00   0.0  0
 GYA  CONST_37  O6   C18  N3   C26   180.00   0.0  0
 GYA  CONST_38  C5   N1   C4   C3    180.00   0.0  0
 GYA  CONST_39  O5   C4   N1   C5      0.00   0.0  0
 GYA  CONST_40  H27  N1   C4   C3      0.00   0.0  0
 GYA  Var_01    C5   C15  C14  C13   165.55  30.0  1
 GYA  Var_02    C5   C6   C7   C14    16.13  30.0  1
 GYA  Var_03    C27  C26  N3   C17    24.98  30.0  1
 GYA  Var_04    C26  C27  C28  C17    35.43  30.0  1
 GYA  Var_05    N3   C26  C27  C28   -36.52  30.0  1
 GYA  Var_06    C8   C9   O3   C10    -5.80  30.0  2
 GYA  Var_07    C9   C11  O4   C12   175.69  30.0  2
 GYA  Var_08    C25  C20  S1   C19   176.42  30.0  2
 GYA  Var_09    N1   C4   C3   C2   -169.24  30.0  2
 GYA  Var_10    S1   C19  C18  N3   -160.33  30.0  1
 GYA  Var_11    H4   C12  O4   C11   -60.46  30.0  3
 GYA  Var_12    H11  C19  S1   C20    56.80  30.0  3
 GYA  Var_13    H1   C10  O3   C9    -57.30  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
 GYA  chir_01  C17  N3  C16  C28  positiv
 GYA  chir_02  C5   N1  C15  C6   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
 GYA  plan-1  C20  0.020
 GYA  plan-1  C21  0.020
 GYA  plan-1  C22  0.020
 GYA  plan-1  C23  0.020
 GYA  plan-1  C24  0.020
 GYA  plan-1  C25  0.020
 GYA  plan-1  S1   0.020
 GYA  plan-1  CL1  0.020
 GYA  plan-1  H13  0.020
 GYA  plan-1  H14  0.020
 GYA  plan-1  H15  0.020
 GYA  plan-1  H16  0.020
 GYA  plan-2  C11  0.020
 GYA  plan-2  C13  0.020
 GYA  plan-2  C14  0.020
 GYA  plan-2  C15  0.020
 GYA  plan-2  C6   0.020
 GYA  plan-2  C7   0.020
 GYA  plan-2  C8   0.020
 GYA  plan-2  C9   0.020
 GYA  plan-2  O3   0.020
 GYA  plan-2  H7   0.020
 GYA  plan-2  H26  0.020
 GYA  plan-2  O4   0.020
 GYA  plan-3  C1   0.020
 GYA  plan-3  C16  0.020
 GYA  plan-3  C17  0.020
 GYA  plan-3  C2   0.020
 GYA  plan-3  C3   0.020
 GYA  plan-3  C4   0.020
 GYA  plan-3  N2   0.020
 GYA  plan-3  N4   0.020
 GYA  plan-3  O1   0.020
 GYA  plan-3  O2   0.020
 GYA  plan-3  H28  0.020
 GYA  plan-4  C3   0.020
 GYA  plan-4  C4   0.020
 GYA  plan-4  C5   0.020
 GYA  plan-4  N1   0.020
 GYA  plan-4  O5   0.020
 GYA  plan-4  H27  0.020
 GYA  plan-5  C17  0.020
 GYA  plan-5  C19  0.020
 GYA  plan-5  C26  0.020
 GYA  plan-5  N3   0.020
 GYA  plan-5  O6   0.020
 GYA  plan-5  C18  0.020

