# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:41:17 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  64  41  .  2021-08-08  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.237   4.5632  -2.1935  -2.9382
 DYV  C3   C   CR16   0  -0.286   4.3502  -1.3820  -1.8381
 DYV  C4   C   CR66   0   0.409   3.2970  -1.6650  -0.9780
 DYV  C5   C   CR66   0  -0.138   2.4248  -2.7213  -1.2569
 DYV  C6   C   CR16   0  -0.273   2.6618  -3.5285  -2.3687
 DYV  C7   C   CR6    0   0.582   1.2100  -2.9690  -0.4590
 DYV  C8   C   CR56   0   0.722   1.8215  -1.0340   0.8160
 DYV  C11  C   CR16   0  -0.307   6.0713  -0.1159   0.5112
 DYV  C12  C   CR16   0  -0.248   7.3166   0.4288   0.2980
 DYV  C13  C   CR16   0  -0.381   7.4629   1.8070   0.1367
 DYV  C14  C   CR6    0   0.331   6.3630   2.6443   0.2167
 DYV  C18  C   CR6    0   0.175  -1.3831  -1.2785   0.7995
 DYV  C19  C   CR16   0  -0.303  -1.3102  -0.6041  -0.4140
 DYV  C20  C   CR16   0  -0.253  -2.3597   0.1753  -0.8716
 DYV  C21  C   CR6    0  -0.073  -3.5322   0.2786  -0.1340
 DYV  C22  C   CR16   0  -0.203  -3.6235  -0.3803   1.0854
 DYV  C23  C   CR6    0  -0.092  -2.5585  -1.1423   1.5334
 DYV  C25  C   CH2    0  -0.279  -6.2941  -0.6772  -0.4016
 DYV  C26  C   CH2    0  -0.462  -7.6153  -0.7355  -1.1547
 DYV  C27  C   CH2    0  -0.490  -8.1985   0.6486  -0.8976
 DYV  C28  C   CH1    0  -0.149  -6.9802   1.5791  -0.9723
 DYV  C1   C   CR16   0  -0.243   3.7335  -3.2778  -3.2008
 DYV  N1   N   NR6    0  -0.629   0.9499  -2.0461   0.5317
 DYV  N2   N   N      0  -0.676   3.0076  -0.9031   0.1619
 DYV  C9   C   CR5    0   0.450   3.6109   0.1663   0.7912
 DYV  N3   N   N      0  -0.342   2.8002   0.6306   1.6950
 DYV  N4   N   N      0  -0.341   1.6676  -0.1151   1.7171
 DYV  C10  C   CR6    0  -0.118   4.9447   0.7148   0.5579
 DYV  C15  C   CH3    0  -0.439   7.6463   4.5994  -0.1380
 DYV  C16  C   CR6    0   0.248   5.0865   2.0981   0.4585
 DYV  O2   O   OH1    0  -0.612   4.0678   2.9642   0.5620
 DYV  CL1  CL  CL     0  -0.114  -2.7106  -1.9509   3.0612
 DYV  C24  C   C      0   0.527  -4.6246   1.1773  -0.6224
 DYV  O3   O   O      0  -0.505  -4.3427   2.3016  -1.0272
 DYV  N5   N   NT     0  -0.466  -5.8729   0.7046  -0.6094
 DYV  C29  C   C      0   0.403  -7.1472   2.7877  -0.0296
 DYV  O4   O   OC    -1  -0.616  -7.7889   3.7418  -0.5119
 DYV  O5   O   O      0  -0.597  -6.6910   2.6851   1.1211
 DYV  O6   O   O      0  -0.426   0.4513  -3.8903  -0.6735
 DYV  H1   H   HCR6   0   0.284   5.3853  -1.9672  -3.6036
 DYV  H2   H   HCR6   0   0.305   4.9986  -0.5367  -1.6747
 DYV  H3   H   HCR6   0   0.280   1.9847  -4.3448  -2.5786
 DYV  H4   H   HCR6   0   0.276   5.9571  -1.1840   0.6419
 DYV  H5   H   HCR6   0   0.264   8.1888  -0.2088   0.2579
 DYV  H6   H   HCR6   0   0.289   8.4509   2.2114  -0.0367
 DYV  H7   H   HCH2   0   0.296  -0.0146  -1.8465   2.3486
 DYV  H8   H   HCH2   0   0.310  -0.5664  -3.1804   1.3590
 DYV  H9   H   HCR6   0   0.255  -0.4183  -0.6726  -1.0226
 DYV  H10  H   HCR6   0   0.268  -2.2625   0.6967  -1.8144
 DYV  H11  H   HCR6   0   0.288  -4.5090  -0.2898   1.7004
 DYV  H13  H   HCH2   0   0.258  -5.5535  -1.3818  -0.7776
 DYV  H14  H   HCH2   0   0.237  -7.4364  -0.8869  -2.2215
 DYV  H15  H   HCH2   0   0.249  -8.2534  -1.5447  -0.8004
 DYV  H16  H   HCH2   0   0.251  -8.9733   0.9323  -1.6082
 DYV  H17  H   HCH2   0   0.234  -8.6380   0.6776   0.1033
 DYV  H18  H   HCH1   0   0.234  -6.8472   1.9330  -1.9996
 DYV  H19  H   HCR6   0   0.276   3.9121  -3.9073  -4.0612
 DYV  H20  H   HCH3   0   0.230   8.3507   4.4154   0.6776
 DYV  H21  H   HCH3   0   0.230   8.0995   4.2656  -1.0752
 DYV  H22  H   HCH3   0   0.262   7.4550   5.6675  -0.2020
 DYV  H23  H   HOH1   0   0.475   3.3031   2.5293   0.9700
 DYV  C17  C   CH2    0  -0.372  -0.2610  -2.1353   1.3269
 DYV  H12  H   HCH2   0   0.236  -6.4575  -0.8880   0.6594
 DYV  O1   O   O2     0  -0.463   6.3963   3.9819   0.0941

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    1.413  0.020  1.413
 DYV  O1   C14  single    1.344  0.020  1.344
 DYV  O2   C16  single    1.341  0.020  1.341
 DYV  C14  C16  aromatic  1.409  0.020  1.409
 DYV  C14  C13  aromatic  1.385  0.020  1.385
 DYV  C16  C10  aromatic  1.394  0.020  1.394
 DYV  C13  C12  aromatic  1.395  0.020  1.395
 DYV  C10  C9   single    1.461  0.020  1.461
 DYV  C10  C11  aromatic  1.400  0.020  1.400
 DYV  C12  C11  aromatic  1.376  0.020  1.376
 DYV  N3   C9   aromatic  1.300  0.020  1.300
 DYV  N3   N4   aromatic  1.356  0.020  1.356
 DYV  C9   N2   aromatic  1.380  0.020  1.380
 DYV  N2   C4   aromatic  1.401  0.020  1.401
 DYV  N2   C8   aromatic  1.361  0.020  1.361
 DYV  C3   C2   aromatic  1.384  0.020  1.384
 DYV  C3   C4   aromatic  1.389  0.020  1.389
 DYV  N4   C8   aromatic  1.296  0.020  1.296
 DYV  C2   C1   aromatic  1.390  0.020  1.390
 DYV  C4   C5   aromatic  1.398  0.020  1.398
 DYV  C8   N1   single    1.366  0.020  1.366
 DYV  C1   C6   aromatic  1.380  0.020  1.380
 DYV  C5   C6   aromatic  1.394  0.020  1.394
 DYV  C5   C7   single    1.474  0.020  1.474
 DYV  N1   C17  single    1.451  0.020  1.451
 DYV  N1   C7   single    1.379  0.020  1.379
 DYV  C17  C18  single    1.507  0.020  1.507
 DYV  C7   O6   double    1.213  0.020  1.213
 DYV  CL1  C23  single    1.735  0.020  1.735
 DYV  C18  C23  aromatic  1.392  0.020  1.392
 DYV  C18  C19  aromatic  1.390  0.020  1.390
 DYV  C23  C22  aromatic  1.384  0.020  1.384
 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    1.497  0.020  1.497
 DYV  C24  O3   double    1.228  0.020  1.228
 DYV  C24  N5   single    1.335  0.020  1.335
 DYV  N5   C28  single    1.457  0.020  1.457
 DYV  N5   C25  single    1.459  0.020  1.459
 DYV  O5   C29  deloc     1.242  0.020  1.242
 DYV  C29  C28  single    1.542  0.020  1.542
 DYV  C29  O4   deloc     1.247  0.020  1.247
 DYV  C28  C27  single    1.535  0.020  1.535
 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

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   120.04  3.000
 DYV  H1   C2   C3   118.91  3.000
 DYV  C1   C2   C3   121.04  3.000
 DYV  H2   C3   C4   121.47  3.000
 DYV  H2   C3   C2   119.20  3.000
 DYV  C4   C3   C2   119.32  3.000
 DYV  N2   C4   C5   116.38  3.000
 DYV  C5   C4   C3   120.24  3.000
 DYV  N2   C4   C3   123.33  3.000
 DYV  C7   C5   C6   118.31  3.000
 DYV  C7   C5   C4   122.22  3.000
 DYV  C6   C5   C4   119.37  3.000
 DYV  H3   C6   C1   120.43  3.000
 DYV  H3   C6   C5   119.05  3.000
 DYV  C1   C6   C5   120.51  3.000
 DYV  O6   C7   N1   121.18  3.000
 DYV  O6   C7   C5   123.19  3.000
 DYV  N1   C7   C5   115.58  3.000
 DYV  N4   C8   N2   111.68  3.000
 DYV  N4   C8   N1   126.47  3.000
 DYV  N2   C8   N1   121.84  3.000
 DYV  H4   C11  C10  119.77  3.000
 DYV  H4   C11  C12  120.33  3.000
 DYV  C10  C11  C12  119.90  3.000
 DYV  H5   C12  C13  119.58  3.000
 DYV  H5   C12  C11  120.17  3.000
 DYV  C13  C12  C11  120.25  3.000
 DYV  H6   C13  C14  120.58  3.000
 DYV  H6   C13  C12  118.92  3.000
 DYV  C14  C13  C12  120.49  3.000
 DYV  C16  C14  O1   115.08  3.000
 DYV  C16  C14  C13  119.67  3.000
 DYV  O1   C14  C13  125.24  3.000
 DYV  C23  C18  C19  117.19  3.000
 DYV  C19  C18  C17  122.83  3.000
 DYV  C23  C18  C17  119.98  3.000
 DYV  H9   C19  C20  118.32  3.000
 DYV  H9   C19  C18  120.24  3.000
 DYV  C20  C19  C18  121.44  3.000
 DYV  H10  C20  C21  120.19  3.000
 DYV  H10  C20  C19  119.41  3.000
 DYV  C21  C20  C19  120.40  3.000
 DYV  C24  C21  C22  121.56  3.000
 DYV  C24  C21  C20  119.17  3.000
 DYV  C22  C21  C20  119.11  3.000
 DYV  H11  C22  C23  119.46  3.000
 DYV  H11  C22  C21  120.87  3.000
 DYV  C23  C22  C21  119.65  3.000
 DYV  CL1  C23  C22  118.30  3.000
 DYV  C22  C23  C18  122.19  3.000
 DYV  CL1  C23  C18  119.51  3.000
 DYV  H13  C25  H12  108.16  3.000
 DYV  H13  C25  N5   111.53  3.000
 DYV  H12  C25  N5   111.32  3.000
 DYV  H13  C25  C26  113.25  3.000
 DYV  H12  C25  C26  110.05  3.000
 DYV  N5   C25  C26  102.50  3.000
 DYV  H15  C26  H14  108.09  3.000
 DYV  H15  C26  C27  113.30  3.000
 DYV  H14  C26  C27  110.69  3.000
 DYV  H15  C26  C25  112.08  3.000
 DYV  H14  C26  C25  110.27  3.000
 DYV  C27  C26  C25  102.36  3.000
 DYV  H17  C27  H16  107.72  3.000
 DYV  H17  C27  C28  110.33  3.000
 DYV  H16  C27  C28  112.04  3.000
 DYV  H17  C27  C26  109.41  3.000
 DYV  H16  C27  C26  113.51  3.000
 DYV  C28  C27  C26  103.81  3.000
 DYV  H18  C28  C29  109.48  3.000
 DYV  H18  C28  N5   109.61  3.000
 DYV  C29  C28  N5   113.61  3.000
 DYV  H18  C28  C27  109.76  3.000
 DYV  C29  C28  C27  111.07  3.000
 DYV  N5   C28  C27  103.14  3.000
 DYV  H19  C1   C6   120.17  3.000
 DYV  H19  C1   C2   120.39  3.000
 DYV  C6   C1   C2   119.43  3.000
 DYV  C17  N1   C8   117.64  3.000
 DYV  C17  N1   C7   120.66  3.000
 DYV  C8   N1   C7   121.69  3.000
 DYV  C9   N2   C8   103.67  3.000
 DYV  C8   N2   C4   121.24  3.000
 DYV  C9   N2   C4   134.60  3.000
 DYV  C10  C9   N3   123.11  3.000
 DYV  N3   C9   N2   108.75  3.000
 DYV  C10  C9   N2   128.12  3.000
 DYV  N4   N3   C9   109.62  3.000
 DYV  N3   N4   C8   106.22  3.000
 DYV  C16  C10  C9   118.47  3.000
 DYV  C9   C10  C11  121.14  3.000
 DYV  C16  C10  C11  120.29  3.000
 DYV  H22  C15  H21  108.81  3.000
 DYV  H22  C15  H20  108.83  3.000
 DYV  H21  C15  H20  108.73  3.000
 DYV  H22  C15  O1   106.46  3.000
 DYV  H21  C15  O1   111.96  3.000
 DYV  H20  C15  O1   111.95  3.000
 DYV  O2   C16  C10  123.92  3.000
 DYV  C10  C16  C14  119.27  3.000
 DYV  O2   C16  C14  116.81  3.000
 DYV  H23  O2   C16  109.99  3.000
 DYV  N5   C24  O3   122.84  3.000
 DYV  N5   C24  C21  117.82  3.000
 DYV  O3   C24  C21  119.34  3.000
 DYV  C24  N5   C28  119.72  3.000
 DYV  C28  N5   C25  112.61  3.000
 DYV  C24  N5   C25  127.34  3.000
 DYV  O5   C29  O4   127.63  3.000
 DYV  O4   C29  C28  114.77  3.000
 DYV  O5   C29  C28  117.51  3.000
 DYV  H8   C17  H7   106.86  3.000
 DYV  H8   C17  N1   108.00  3.000
 DYV  H7   C17  N1   107.98  3.000
 DYV  H8   C17  C18  110.30  3.000
 DYV  H7   C17  C18  110.22  3.000
 DYV  N1   C17  C18  113.24  3.000
 DYV  C15  O1   C14  118.16  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  Var_01    C28  C27  C26  C25   38.79  30.0  1
 DYV  Var_02    C28  N5   C25  C26   20.67  30.0  1
 DYV  Var_03    N5   C25  C26  C27  -35.97  30.0  1
 DYV  Var_04    C18  C17  N1   C7   -94.96  30.0  3
 DYV  Var_05    N1   C17  C18  C19    7.38  30.0  3
 DYV  Var_06    N5   C24  C21  C20  134.44  30.0  2
 DYV  Var_07    C16  C14  O1   C15  179.46  30.0  2
 DYV  Var_08    H20  C15  O1   C14  -61.04  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

