# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 06:21:34 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[C@H]5C(O)=O)C(=O)c6ccccc6n23
#
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
 DYV  DYV  1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline  ligand  65  41  .  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_DYV
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
 DYV  C2   C   CR16  0  -0.239   5.0076  -2.1245  -2.5436
 DYV  C3   C   CR16  0  -0.282   4.6887  -1.4631  -1.3718
 DYV  C4   C   CR66  0   0.426   3.4140  -1.6042  -0.8369
 DYV  C5   C   CR66  0  -0.138   2.4785  -2.4412  -1.4526
 DYV  C6   C   CR16  0  -0.277   2.8201  -3.0925  -2.6371
 DYV  C7   C   CR6   0   0.580   1.1512  -2.6989  -0.8641
 DYV  C8   C   CR56  0   0.709   1.8186  -1.2610   0.9331
 DYV  C11  C   CR16  0  -0.274   5.8886   0.5206   1.8884
 DYV  C12  C   CR16  0  -0.264   7.0532   1.2415   1.7187
 DYV  C13  C   CR16  0  -0.375   7.1867   2.1231   0.6474
 DYV  C14  C   CR6   0   0.322   6.1476   2.2856  -0.2543
 DYV  C18  C   CR6   0   0.180  -1.4206  -1.4290   0.7531
 DYV  C19  C   CR16  0  -0.305  -1.2600  -0.3568  -0.1172
 DYV  C20  C   CR16  0  -0.250  -2.3003   0.5169  -0.3866
 DYV  C21  C   CR6   0  -0.072  -3.5487   0.3160   0.1881
 DYV  C22  C   CR16  0  -0.200  -3.7313  -0.7456   1.0654
 DYV  C23  C   CR6   0  -0.089  -2.6727  -1.5927   1.3403
 DYV  C25  C   CH2   0  -0.278  -6.1925  -0.5481  -0.7936
 DYV  C26  C   CH2   0  -0.469  -7.3901  -0.3306  -1.7066
 DYV  C27  C   CH2   0  -0.483  -8.1109   0.8360  -1.0415
 DYV  C28  C   CH1   0  -0.159  -6.9493   1.7390  -0.5925
 DYV  C1   C   CR16  0  -0.245   4.0747  -2.9305  -3.1882
 DYV  N1   N   NR6   0  -0.627   0.9238  -2.1257   0.3679
 DYV  N2   N   N     0  -0.664   3.0008  -0.9662   0.3351
 DYV  C9   C   CR5   0   0.438   3.5745  -0.0381   1.1808
 DYV  N3   N   N     0  -0.303   2.7854   0.1563   2.1907
 DYV  N4   N   N     0  -0.354   1.6724  -0.6100   2.0446
 DYV  C10  C   CR6   0  -0.143   4.8403   0.6707   0.9787
 DYV  C15  C   CH3   0  -0.433   7.3056   3.8831  -1.5758
 DYV  C16  C   CR6   0   0.274   4.9580   1.5599  -0.0823
 DYV  O2   O   OH1   0  -0.612   3.9211   1.6905  -0.9253
 DYV  CL1  CL  CL    0  -0.110  -2.9299  -2.8958   2.4548
 DYV  C24  C   C     0   0.535  -4.6412   1.2995  -0.0728
 DYV  O3   O   O     0  -0.485  -4.4243   2.5019   0.0060
 DYV  N5   N   NT    0  -0.481  -5.8538   0.8142  -0.3831
 DYV  C29  C   C     0   0.540  -7.2894   2.4871   0.6769
 DYV  O4   O   OH1   0  -0.591  -7.9691   3.5923   0.4070
 DYV  O5   O   O     0  -0.432  -7.0293   2.1076   1.7882
 DYV  O6   O   O     0  -0.430   0.3079  -3.3908  -1.3955
 DYV  H1   H   HCR6  0   0.282   6.0020  -2.0114  -2.9536
 DYV  H2   H   HCR6  0   0.292   5.4393  -0.8637  -0.8813
 DYV  H3   H   HCR6  0   0.278   2.0945  -3.7360  -3.1145
 DYV  H4   H   HCR6  0   0.262   5.7813  -0.1706   2.7133
 DYV  H5   H   HCR6  0   0.264   7.8721   1.1245   2.4148
 DYV  H6   H   HCR6  0   0.290   8.1088   2.6780   0.5344
 DYV  H7   H   HCH2  0   0.303  -0.0943  -2.3684   2.1478
 DYV  H8   H   HCH2  0   0.304  -0.6188  -3.4127   0.8453
 DYV  H9   H   HCR6  0   0.257  -0.3059  -0.1858  -0.5978
 DYV  H10  H   HCR6  0   0.272  -2.1374   1.3474  -1.0602
 DYV  H11  H   HCR6  0   0.288  -4.6843  -0.9075   1.5518
 DYV  H13  H   HCH2  0   0.269  -5.3544  -1.0284  -1.2951
 DYV  H14  H   HCH2  0   0.249  -7.0562  -0.0533  -2.7081
 DYV  H15  H   HCH2  0   0.263  -8.0122  -1.2203  -1.7885
 DYV  H16  H   HCH2  0   0.274  -8.7973   1.3632  -1.7008
 DYV  H17  H   HCH2  0   0.256  -8.6768   0.4769  -0.1787
 DYV  H18  H   HCH1  0   0.296  -6.7078   2.4575  -1.3814
 DYV  H19  H   HCR6  0   0.275   4.3344  -3.4377  -4.1068
 DYV  H20  H   HCH3  0   0.234   7.5098   4.5783  -0.7578
 DYV  H21  H   HCH3  0   0.234   8.1850   3.2557  -1.7377
 DYV  H22  H   HCH3  0   0.265   7.1050   4.4504  -2.4806
 DYV  H23  H   HOH1  0   0.480   4.1470   2.2889  -1.6488
 DYV  H24  H   HOH1  0   0.485  -8.2326   4.0324   1.2293
 DYV  C17  C   CH2   0  -0.373  -0.3109  -2.3945   1.0795
 DYV  O1   O   O2    0  -0.488   6.1500   3.1067  -1.3228
 DYV  H12  H   HCH2  0   0.248  -6.4741  -1.1598   0.0670

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
 DYV  C15  O1   single    1.415  0.020  1.415
 DYV  O1   C14  single    1.348  0.020  1.348
 DYV  O2   C16  single    1.343  0.020  1.343
 DYV  C14  C16  aromatic  1.404  0.020  1.404
 DYV  C14  C13  aromatic  1.385  0.020  1.385
 DYV  C16  C10  aromatic  1.389  0.020  1.389
 DYV  C13  C12  aromatic  1.394  0.020  1.394
 DYV  C10  C9   single    1.465  0.020  1.465
 DYV  C10  C11  aromatic  1.396  0.020  1.396
 DYV  C12  C11  aromatic  1.380  0.020  1.380
 DYV  N3   C9   aromatic  1.296  0.020  1.296
 DYV  N3   N4   aromatic  1.359  0.020  1.359
 DYV  C9   N2   aromatic  1.380  0.020  1.380
 DYV  N2   C4   aromatic  1.397  0.020  1.397
 DYV  N2   C8   aromatic  1.357  0.020  1.357
 DYV  C3   C2   aromatic  1.383  0.020  1.383
 DYV  C3   C4   aromatic  1.390  0.020  1.390
 DYV  N4   C8   aromatic  1.296  0.020  1.296
 DYV  C2   C1   aromatic  1.391  0.020  1.391
 DYV  C4   C5   aromatic  1.398  0.020  1.398
 DYV  C8   N1   single    1.367  0.020  1.367
 DYV  C1   C6   aromatic  1.380  0.020  1.380
 DYV  C5   C6   aromatic  1.394  0.020  1.394
 DYV  C5   C7   single    1.475  0.020  1.475
 DYV  N1   C17  single    1.450  0.020  1.450
 DYV  N1   C7   single    1.378  0.020  1.378
 DYV  C17  C18  single    1.507  0.020  1.507
 DYV  C7   O6   double    1.213  0.020  1.213
 DYV  CL1  C23  single    1.734  0.020  1.734
 DYV  C18  C23  aromatic  1.393  0.020  1.393
 DYV  C18  C19  aromatic  1.390  0.020  1.390
 DYV  C23  C22  aromatic  1.383  0.020  1.383
 DYV  C19  C20  aromatic  1.385  0.020  1.385
 DYV  C22  C21  aromatic  1.389  0.020  1.389
 DYV  C20  C21  aromatic  1.389  0.020  1.389
 DYV  C21  C24  single    1.493  0.020  1.493
 DYV  C24  O3   double    1.224  0.020  1.224
 DYV  C24  N5   single    1.342  0.020  1.342
 DYV  N5   C28  single    1.449  0.020  1.449
 DYV  N5   C25  single    1.463  0.020  1.463
 DYV  O5   C29  double    1.203  0.020  1.203
 DYV  C29  C28  single    1.512  0.020  1.512
 DYV  C29  O4   single    1.325  0.020  1.325
 DYV  C28  C27  single    1.538  0.020  1.538
 DYV  C25  C26  single    1.522  0.020  1.522
 DYV  C27  C26  single    1.524  0.020  1.524
 DYV  C2   H1   single    0.930  0.020  1.080
 DYV  C3   H2   single    0.930  0.020  1.080
 DYV  C6   H3   single    0.930  0.020  1.080
 DYV  C11  H4   single    0.930  0.020  1.080
 DYV  C12  H5   single    0.930  0.020  1.080
 DYV  C13  H6   single    0.930  0.020  1.080
 DYV  C17  H7   single    0.970  0.020  1.090
 DYV  C17  H8   single    0.970  0.020  1.090
 DYV  C19  H9   single    0.930  0.020  1.080
 DYV  C20  H10  single    0.930  0.020  1.080
 DYV  C22  H11  single    0.930  0.020  1.080
 DYV  C25  H12  single    0.970  0.020  1.090
 DYV  C25  H13  single    0.970  0.020  1.090
 DYV  C26  H14  single    0.970  0.020  1.090
 DYV  C26  H15  single    0.970  0.020  1.090
 DYV  C27  H16  single    0.970  0.020  1.090
 DYV  C27  H17  single    0.970  0.020  1.090
 DYV  C28  H18  single    0.970  0.020  1.090
 DYV  C1   H19  single    0.930  0.020  1.080
 DYV  C15  H20  single    0.970  0.020  1.090
 DYV  C15  H21  single    0.970  0.020  1.090
 DYV  C15  H22  single    0.970  0.020  1.090
 DYV  O2   H23  single    0.850  0.020  0.980
 DYV  O4   H24  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
 DYV  H1   C2   C1   120.10  3.000
 DYV  H1   C2   C3   118.89  3.000
 DYV  C1   C2   C3   121.00  3.000
 DYV  H2   C3   C4   121.32  3.000
 DYV  H2   C3   C2   119.39  3.000
 DYV  C4   C3   C2   119.28  3.000
 DYV  N2   C4   C5   116.42  3.000
 DYV  C5   C4   C3   120.34  3.000
 DYV  N2   C4   C3   123.22  3.000
 DYV  C7   C5   C6   118.56  3.000
 DYV  C7   C5   C4   122.08  3.000
 DYV  C6   C5   C4   119.33  3.000
 DYV  H3   C6   C1   120.25  3.000
 DYV  H3   C6   C5   119.26  3.000
 DYV  C1   C6   C5   120.48  3.000
 DYV  O6   C7   N1   120.94  3.000
 DYV  O6   C7   C5   123.39  3.000
 DYV  N1   C7   C5   115.65  3.000
 DYV  N4   C8   N2   111.53  3.000
 DYV  N4   C8   N1   126.75  3.000
 DYV  N2   C8   N1   121.70  3.000
 DYV  H4   C11  C10  119.42  3.000
 DYV  H4   C11  C12  120.75  3.000
 DYV  C10  C11  C12  119.82  3.000
 DYV  H5   C12  C13  119.39  3.000
 DYV  H5   C12  C11  120.23  3.000
 DYV  C13  C12  C11  120.38  3.000
 DYV  H6   C13  C14  120.73  3.000
 DYV  H6   C13  C12  119.10  3.000
 DYV  C14  C13  C12  120.17  3.000
 DYV  C16  C14  O1   114.43  3.000
 DYV  C16  C14  C13  119.68  3.000
 DYV  O1   C14  C13  125.89  3.000
 DYV  C23  C18  C19  117.29  3.000
 DYV  C19  C18  C17  123.01  3.000
 DYV  C23  C18  C17  119.70  3.000
 DYV  H9   C19  C20  118.44  3.000
 DYV  H9   C19  C18  120.13  3.000
 DYV  C20  C19  C18  121.43  3.000
 DYV  H10  C20  C21  120.27  3.000
 DYV  H10  C20  C19  119.49  3.000
 DYV  C21  C20  C19  120.22  3.000
 DYV  C24  C21  C22  121.17  3.000
 DYV  C24  C21  C20  119.35  3.000
 DYV  C22  C21  C20  119.34  3.000
 DYV  H11  C22  C23  119.54  3.000
 DYV  H11  C22  C21  120.93  3.000
 DYV  C23  C22  C21  119.53  3.000
 DYV  CL1  C23  C22  118.32  3.000
 DYV  C22  C23  C18  122.16  3.000
 DYV  CL1  C23  C18  119.52  3.000
 DYV  H13  C25  H12  108.32  3.000
 DYV  H13  C25  N5   111.23  3.000
 DYV  H12  C25  N5   111.11  3.000
 DYV  H13  C25  C26  113.12  3.000
 DYV  H12  C25  C26  110.47  3.000
 DYV  N5   C25  C26  102.56  3.000
 DYV  H15  C26  H14  108.26  3.000
 DYV  H15  C26  C27  112.84  3.000
 DYV  H14  C26  C27  110.53  3.000
 DYV  H15  C26  C25  112.21  3.000
 DYV  H14  C26  C25  110.25  3.000
 DYV  C27  C26  C25  102.70  3.000
 DYV  H17  C27  H16  108.13  3.000
 DYV  H17  C27  C28  110.70  3.000
 DYV  H16  C27  C28  111.64  3.000
 DYV  H17  C27  C26  109.76  3.000
 DYV  H16  C27  C26  113.88  3.000
 DYV  C28  C27  C26  102.68  3.000
 DYV  H18  C28  C29  109.27  3.000
 DYV  H18  C28  N5   110.89  3.000
 DYV  C29  C28  N5   111.38  3.000
 DYV  H18  C28  C27  109.98  3.000
 DYV  C29  C28  C27  111.44  3.000
 DYV  N5   C28  C27  103.79  3.000
 DYV  H19  C1   C6   120.18  3.000
 DYV  H19  C1   C2   120.30  3.000
 DYV  C6   C1   C2   119.52  3.000
 DYV  C17  N1   C8   118.15  3.000
 DYV  C17  N1   C7   120.15  3.000
 DYV  C8   N1   C7   121.66  3.000
 DYV  C9   N2   C8   103.77  3.000
 DYV  C8   N2   C4   121.88  3.000
 DYV  C9   N2   C4   134.28  3.000
 DYV  C10  C9   N3   124.12  3.000
 DYV  N3   C9   N2   108.97  3.000
 DYV  C10  C9   N2   126.87  3.000
 DYV  N4   N3   C9   109.28  3.000
 DYV  N3   N4   C8   106.43  3.000
 DYV  C16  C10  C9   119.23  3.000
 DYV  C9   C10  C11  120.46  3.000
 DYV  C16  C10  C11  120.19  3.000
 DYV  H22  C15  H21  108.97  3.000
 DYV  H22  C15  H20  109.00  3.000
 DYV  H21  C15  H20  109.02  3.000
 DYV  H22  C15  O1   106.54  3.000
 DYV  H21  C15  O1   111.64  3.000
 DYV  H20  C15  O1   111.58  3.000
 DYV  O2   C16  C10  118.44  3.000
 DYV  C10  C16  C14  119.74  3.000
 DYV  O2   C16  C14  121.81  3.000
 DYV  H23  O2   C16  110.48  3.000
 DYV  N5   C24  O3   122.00  3.000
 DYV  N5   C24  C21  117.59  3.000
 DYV  O3   C24  C21  120.41  3.000
 DYV  C24  N5   C28  119.05  3.000
 DYV  C28  N5   C25  112.27  3.000
 DYV  C24  N5   C25  127.65  3.000
 DYV  O5   C29  O4   124.21  3.000
 DYV  O4   C29  C28  110.91  3.000
 DYV  O5   C29  C28  124.81  3.000
 DYV  H24  O4   C29  110.20  3.000
 DYV  H8   C17  H7   106.81  3.000
 DYV  H8   C17  N1   107.96  3.000
 DYV  H7   C17  N1   107.89  3.000
 DYV  H8   C17  C18  110.13  3.000
 DYV  H7   C17  C18  110.08  3.000
 DYV  N1   C17  C18  113.70  3.000
 DYV  C15  O1   C14  118.53  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
 DYV  CONST_01  N2   C4   C3   C2   180.00   0.0  0
 DYV  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 DYV  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 DYV  CONST_04  C6   C1   C2   C3     0.00   0.0  0
 DYV  CONST_05  C9   N2   C4   C3     0.00   0.0  0
 DYV  CONST_06  C8   N2   C4   C3   180.00   0.0  0
 DYV  CONST_07  C6   C5   C4   C3     0.00   0.0  0
 DYV  CONST_08  C10  C9   N2   C4     0.00   0.0  0
 DYV  CONST_09  N3   C9   N2   C4   180.00   0.0  0
 DYV  CONST_10  N4   C8   N2   C4   180.00   0.0  0
 DYV  CONST_11  C1   C2   C3   C4     0.00   0.0  0
 DYV  CONST_12  C1   C6   C5   C4     0.00   0.0  0
 DYV  CONST_13  C9   N2   C4   C5   180.00   0.0  0
 DYV  CONST_14  C8   N2   C4   C5     0.00   0.0  0
 DYV  CONST_15  N2   C4   C5   C6   180.00   0.0  0
 DYV  CONST_16  C10  C9   N2   C8   180.00   0.0  0
 DYV  CONST_17  N3   C9   N2   C8     0.00   0.0  0
 DYV  CONST_18  C9   N3   N4   C8     0.00   0.0  0
 DYV  CONST_19  C14  C16  C10  C11    0.00   0.0  0
 DYV  CONST_22  C14  C13  C12  C11    0.00   0.0  0
 DYV  CONST_23  C16  C14  C13  C12    0.00   0.0  0
 DYV  CONST_24  C16  C10  C11  C12    0.00   0.0  0
 DYV  CONST_25  C9   C10  C11  C12  180.00   0.0  0
 DYV  CONST_26  C10  C16  C14  C13    0.00   0.0  0
 DYV  CONST_27  C10  C11  C12  C13    0.00   0.0  0
 DYV  CONST_28  C9   C10  C16  C14  180.00   0.0  0
 DYV  CONST_29  C21  C22  C23  C18    0.00   0.0  0
 DYV  CONST_30  C21  C20  C19  C18    0.00   0.0  0
 DYV  CONST_31  C22  C23  C18  C19    0.00   0.0  0
 DYV  CONST_32  C22  C21  C20  C19    0.00   0.0  0
 DYV  CONST_33  C23  C18  C19  C20    0.00   0.0  0
 DYV  CONST_34  C23  C22  C21  C20    0.00   0.0  0
 DYV  CONST_36  N4   N3   C9   N2     0.00   0.0  0
 DYV  CONST_37  N3   N4   C8   N2     0.00   0.0  0
 DYV  CONST_38  N4   C8   N2   C9     0.00   0.0  0
 DYV  CONST_40  C10  C9   N3   N4   180.00   0.0  0
 DYV  CONST_41  C8   N1   C7   C5     0.00   0.0  0
 DYV  CONST_42  O2   C16  C10  C11  180.00   0.0  0
 DYV  CONST_43  O1   C14  C13  C12  180.00   0.0  0
 DYV  CONST_44  O2   C16  C14  C13  180.00   0.0  0
 DYV  CONST_45  C22  C23  C18  C17  180.00   0.0  0
 DYV  CONST_46  C20  C19  C18  C17  180.00   0.0  0
 DYV  CONST_47  CL1  C23  C18  C19  180.00   0.0  0
 DYV  CONST_48  C24  C21  C20  C19  180.00   0.0  0
 DYV  CONST_49  CL1  C23  C22  C21  180.00   0.0  0
 DYV  CONST_50  C24  C21  C22  C23  180.00   0.0  0
 DYV  CONST_51  O2   C16  C10  C9     0.00   0.0  0
 DYV  CONST_52  O1   C14  C16  C10  180.00   0.0  0
 DYV  CONST_53  C28  N5   C24  C21  180.00   0.0  0
 DYV  CONST_54  C25  N5   C24  C21    0.00   0.0  0
 DYV  CONST_55  C17  N1   C7   C5   180.00   0.0  0
 DYV  CONST_56  O6   C7   N1   C8   180.00   0.0  0
 DYV  CONST_57  H3   C6   C1   C2   180.00   0.0  0
 DYV  CONST_58  H19  C1   C2   C3   180.00   0.0  0
 DYV  CONST_59  H1   C2   C3   C4   180.00   0.0  0
 DYV  CONST_60  H2   C3   C4   C5   180.00   0.0  0
 DYV  CONST_61  H6   C13  C12  C11  180.00   0.0  0
 DYV  CONST_62  H4   C11  C12  C13  180.00   0.0  0
 DYV  CONST_63  H5   C12  C13  C14  180.00   0.0  0
 DYV  CONST_64  H11  C22  C23  C18  180.00   0.0  0
 DYV  CONST_65  H10  C20  C19  C18  180.00   0.0  0
 DYV  CONST_66  H9   C19  C20  C21  180.00   0.0  0
 DYV  CONST_67  O3   C24  N5   C25  180.00   0.0  0
 DYV  CONST_68  O3   C24  N5   C28    0.00   0.0  0
 DYV  CONST_69  O6   C7   N1   C17    0.00   0.0  0
 DYV  CONST_70  H24  O4   C29  C28  180.00   0.0  0
 DYV  Var_01    C28  C27  C26  C25   39.55  30.0  1
 DYV  Var_02    C28  N5   C25  C26   18.72  30.0  1
 DYV  Var_03    N5   C25  C26  C27  -35.65  30.0  1
 DYV  Var_04    C18  C17  N1   C7   -89.46  30.0  3
 DYV  Var_05    N1   C17  C18  C19   -1.92  30.0  2
 DYV  Var_06    N5   C24  C21  C20  134.50  30.0  2
 DYV  Var_07    C16  C14  O1   C15  179.81  30.0  2
 DYV  Var_08    H20  C15  O1   C14  -62.19  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
 DYV  chir_01  C28  N5  C29  C27  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
 DYV  plan-1  C11  0.020
 DYV  plan-1  C12  0.020
 DYV  plan-1  C13  0.020
 DYV  plan-1  C14  0.020
 DYV  plan-1  C9   0.020
 DYV  plan-1  C10  0.020
 DYV  plan-1  C16  0.020
 DYV  plan-1  O2   0.020
 DYV  plan-1  H4   0.020
 DYV  plan-1  H5   0.020
 DYV  plan-1  H6   0.020
 DYV  plan-1  O1   0.020
 DYV  plan-2  C18  0.020
 DYV  plan-2  C19  0.020
 DYV  plan-2  C20  0.020
 DYV  plan-2  C21  0.020
 DYV  plan-2  C22  0.020
 DYV  plan-2  C23  0.020
 DYV  plan-2  CL1  0.020
 DYV  plan-2  C24  0.020
 DYV  plan-2  H9   0.020
 DYV  plan-2  H10  0.020
 DYV  plan-2  H11  0.020
 DYV  plan-2  C17  0.020
 DYV  plan-3  C2   0.020
 DYV  plan-3  C3   0.020
 DYV  plan-3  C4   0.020
 DYV  plan-3  C5   0.020
 DYV  plan-3  C6   0.020
 DYV  plan-3  C7   0.020
 DYV  plan-3  C8   0.020
 DYV  plan-3  C1   0.020
 DYV  plan-3  N1   0.020
 DYV  plan-3  N2   0.020
 DYV  plan-3  C9   0.020
 DYV  plan-3  N3   0.020
 DYV  plan-3  N4   0.020
 DYV  plan-3  C10  0.020
 DYV  plan-3  O6   0.020
 DYV  plan-3  H1   0.020
 DYV  plan-3  H2   0.020
 DYV  plan-3  H3   0.020
 DYV  plan-3  H19  0.020
 DYV  plan-3  C17  0.020
 DYV  plan-4  C21  0.020
 DYV  plan-4  C25  0.020
 DYV  plan-4  C28  0.020
 DYV  plan-4  C24  0.020
 DYV  plan-4  O3   0.020
 DYV  plan-4  N5   0.020
 DYV  plan-5  C28  0.020
 DYV  plan-5  C29  0.020
 DYV  plan-5  O4   0.020
 DYV  plan-5  O5   0.020
 DYV  plan-5  H24  0.020

