# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 05:08:13 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCn2nc(NC3=CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4CCO)cc2C1
#
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
 DVJ  DVJ  N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide  ligand  66  39  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DVJ
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
 DVJ  C4   C  CH2   0  -0.271   -8.1467  -2.6628  -0.3628
 DVJ  C6   C  CR5   0   0.442   -7.2346  -0.3828  -0.6436
 DVJ  C11  C  CR6   0   0.245   -3.0529   0.2067   0.3974
 DVJ  C7   C  CR15  0  -0.569   -5.9821   0.1830  -0.5635
 DVJ  C8   C  CR5   0   0.449   -5.1571  -0.8808  -0.1603
 DVJ  C12  C  CR16  0  -0.362   -1.8385   0.5215  -0.1349
 DVJ  C13  C  CR6   0   0.131   -1.1087   1.6374   0.3548
 DVJ  N2   N  NT    0  -0.425   -9.4694  -0.9001  -1.3939
 DVJ  C3   C  CH2   0  -0.323   -9.4852  -1.9475  -0.3905
 DVJ  C1   C  CH3   0  -0.522  -10.7937  -0.3913  -1.6744
 DVJ  N5   N  NR5   0  -0.341   -7.0940  -1.6752  -0.3078
 DVJ  N9   N  N     0  -0.321   -5.8357  -2.0022  -0.0128
 DVJ  N10  N  NH1   0  -0.748   -3.7717  -0.8891   0.0164
 DVJ  N14  N  N     0  -0.230   -1.5647   2.4058   1.2930
 DVJ  N15  N  NR16  0  -0.498   -2.7489   2.0807   1.8052
 DVJ  C17  C  CR6   0   0.504   -3.5563   1.0230   1.5051
 DVJ  O18  O  O     0  -0.476   -4.5835   0.8017   2.1315
 DVJ  C19  C  CR6   0   0.020    0.1805   2.0349  -0.2623
 DVJ  C20  C  CR16  0  -0.270    0.2352   3.2637  -0.9127
 DVJ  C21  C  CR16  0  -0.267    1.4053   3.6876  -1.5210
 DVJ  C22  C  CR16  0  -0.266    2.5267   2.8780  -1.4849
 DVJ  C23  C  CR6   0   0.303    2.4833   1.6600  -0.8180
 DVJ  C24  C  CR6   0   0.053    1.3149   1.2162  -0.1899
 DVJ  C25  C  CH2   0  -0.556    1.3231  -0.0467   0.6287
 DVJ  C26  C  CH2   0  -0.129    1.7794   0.2489   2.0526
 DVJ  O27  O  OH1   0  -0.668    1.7901  -0.9615   2.7725
 DVJ  N28  N  NH1   0  -0.781    3.6482   0.8587  -0.7861
 DVJ  C29  C  C     0   0.548    4.8008   1.2546  -0.1941
 DVJ  O30  O  O     0  -0.454    4.9193   2.3109   0.4010
 DVJ  C31  C  CR5   0  -0.327    5.9364   0.3125  -0.3004
 DVJ  C32  C  CR15  0  -0.211    7.0557   0.3835   0.4610
 DVJ  C33  C  CR56  0   0.230    7.9979  -0.6468   0.1625
 DVJ  C34  C  CR16  0  -0.313    9.2514  -0.8903   0.7391
 DVJ  C35  C  CR16  0  -0.253   10.0067  -1.9503   0.2864
 DVJ  C36  C  CR16  0  -0.262    9.5349  -2.7819  -0.7397
 DVJ  C37  C  CR16  0  -0.274    8.3032  -2.5650  -1.3249
 DVJ  C38  C  CR56  0  -0.213    7.5417  -1.4937  -0.8637
 DVJ  S39  S  S2    0   0.232    5.9845  -1.0050  -1.4390
 DVJ  C40  C  CH2   0  -0.327   -8.5756   0.1682  -0.9907
 DVJ  H1   H  HCH2  0   0.263   -8.0767  -3.3106   0.5104
 DVJ  H2   H  HCH2  0   0.255   -8.0241  -3.2780  -1.2567
 DVJ  H3   H  HCR5  0   0.269   -5.7059   1.2030  -0.7745
 DVJ  H4   H  HCR6  0   0.294   -1.4294  -0.0641  -0.9493
 DVJ  H6   H  HCH2  0   0.262  -10.2564  -2.6773  -0.6401
 DVJ  H7   H  HCH2  0   0.219   -9.7237  -1.5540   0.6119
 DVJ  H8   H  HCH3  0   0.200  -11.2821   0.0569  -0.7965
 DVJ  H9   H  HCH3  0   0.239  -10.7403   0.3710  -2.4523
 DVJ  H10  H  HCH3  0   0.242  -11.4305  -1.1979  -2.0381
 DVJ  H11  H  HNH1  0   0.407   -3.2734  -1.5471  -0.5658
 DVJ  H16  H  HNR6  0   0.425   -3.0479   2.6778   2.5650
 DVJ  H12  H  HCR6  0   0.260   -0.6514   3.8828  -0.9538
 DVJ  H13  H  HCR6  0   0.265    1.4381   4.6381  -2.0362
 DVJ  H14  H  HCR6  0   0.269    3.4371   3.1849  -1.9825
 DVJ  H15  H  HCH2  0   0.264    0.3307  -0.4961   0.6659
 DVJ  H17  H  HCH2  0   0.248    1.9775  -0.8004   0.1876
 DVJ  H18  H  HCH2  0   0.202    2.7720   0.7158   2.0313
 DVJ  H19  H  HCH2  0   0.200    1.0964   0.9831   2.5001
 DVJ  H20  H  HOH1  0   0.456    2.0913  -0.7762   3.6665
 DVJ  H21  H  HNH1  0   0.411    3.5690  -0.0860  -1.1320
 DVJ  H22  H  HCR5  0   0.279    7.2073   1.1373   1.2208
 DVJ  H23  H  HCR6  0   0.264    9.6188  -0.2489   1.5300
 DVJ  H24  H  HCR6  0   0.265   10.9767  -2.1456   0.7236
 DVJ  H25  H  HCR6  0   0.268   10.1459  -3.6068  -1.0816
 DVJ  H26  H  HCR6  0   0.275    7.9421  -3.2078  -2.1166
 DVJ  H27  H  HCH2  0   0.228   -8.9704   0.7240  -0.1219
 DVJ  H28  H  HCH2  0   0.268   -8.4743   0.8913  -1.8028

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
 DVJ  C36  C35  aromatic  1.403  0.020  1.403
 DVJ  C36  C37  aromatic  1.381  0.020  1.381
 DVJ  C35  C34  aromatic  1.378  0.020  1.378
 DVJ  C37  C38  aromatic  1.393  0.020  1.393
 DVJ  C34  C33  aromatic  1.401  0.020  1.401
 DVJ  C38  C33  aromatic  1.407  0.020  1.407
 DVJ  C38  S39  aromatic  1.731  0.020  1.731
 DVJ  C33  C32  aromatic  1.428  0.020  1.428
 DVJ  S39  C31  aromatic  1.742  0.020  1.742
 DVJ  C32  C31  aromatic  1.356  0.020  1.356
 DVJ  C31  C29  single    1.479  0.020  1.479
 DVJ  O27  C26  single    1.408  0.020  1.408
 DVJ  C29  O30  double    1.218  0.020  1.218
 DVJ  C29  N28  single    1.355  0.020  1.355
 DVJ  N28  C23  single    1.414  0.020  1.414
 DVJ  C26  C25  single    1.524  0.020  1.524
 DVJ  C25  C24  single    1.505  0.020  1.505
 DVJ  C23  C24  aromatic  1.399  0.020  1.399
 DVJ  C23  C22  aromatic  1.389  0.020  1.389
 DVJ  C24  C19  aromatic  1.401  0.020  1.401
 DVJ  C22  C21  aromatic  1.384  0.020  1.384
 DVJ  N14  N15  single    1.331  0.020  1.331
 DVJ  N14  C13  double    1.296  0.020  1.296
 DVJ  C19  C13  single    1.484  0.020  1.484
 DVJ  C19  C20  aromatic  1.391  0.020  1.391
 DVJ  N15  C17  single    1.364  0.020  1.364
 DVJ  C13  C12  single    1.420  0.020  1.420
 DVJ  C21  C20  aromatic  1.385  0.020  1.385
 DVJ  C17  O18  double    1.223  0.020  1.223
 DVJ  C17  C11  single    1.465  0.020  1.465
 DVJ  C12  C11  double    1.363  0.020  1.363
 DVJ  C11  N10  single    1.365  0.020  1.365
 DVJ  N10  C8   single    1.397  0.020  1.397
 DVJ  C8   N9   aromatic  1.319  0.020  1.319
 DVJ  C8   C7   aromatic  1.405  0.020  1.405
 DVJ  N9   N5   aromatic  1.333  0.020  1.333
 DVJ  C7   C6   aromatic  1.377  0.020  1.377
 DVJ  N5   C4   single    1.445  0.020  1.445
 DVJ  N5   C6   aromatic  1.343  0.020  1.343
 DVJ  C4   C3   single    1.518  0.020  1.518
 DVJ  C6   C40  single    1.491  0.020  1.491
 DVJ  C3   N2   single    1.451  0.020  1.451
 DVJ  C40  N2   single    1.450  0.020  1.450
 DVJ  N2   C1   single    1.446  0.020  1.446
 DVJ  C4   H1   single    0.970  0.020  1.090
 DVJ  C4   H2   single    0.970  0.020  1.090
 DVJ  C7   H3   single    0.930  0.020  1.080
 DVJ  C12  H4   single    0.930  0.020  1.080
 DVJ  C3   H6   single    0.970  0.020  1.090
 DVJ  C3   H7   single    0.970  0.020  1.090
 DVJ  C1   H8   single    0.970  0.020  1.090
 DVJ  C1   H9   single    0.970  0.020  1.090
 DVJ  C1   H10  single    0.970  0.020  1.090
 DVJ  N10  H11  single    0.890  0.020  1.040
 DVJ  N15  H16  single    0.860  0.020  1.020
 DVJ  C20  H12  single    0.930  0.020  1.080
 DVJ  C21  H13  single    0.930  0.020  1.080
 DVJ  C22  H14  single    0.930  0.020  1.080
 DVJ  C25  H15  single    0.970  0.020  1.090
 DVJ  C25  H17  single    0.970  0.020  1.090
 DVJ  C26  H18  single    0.970  0.020  1.090
 DVJ  C26  H19  single    0.970  0.020  1.090
 DVJ  O27  H20  single    0.850  0.020  0.980
 DVJ  N28  H21  single    0.860  0.020  1.020
 DVJ  C32  H22  single    0.930  0.020  1.080
 DVJ  C34  H23  single    0.930  0.020  1.080
 DVJ  C35  H24  single    0.930  0.020  1.080
 DVJ  C36  H25  single    0.930  0.020  1.080
 DVJ  C37  H26  single    0.930  0.020  1.080
 DVJ  C40  H27  single    0.970  0.020  1.090
 DVJ  C40  H28  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
 DVJ  H2   C4   H1   108.30  3.000
 DVJ  H2   C4   N5   109.54  3.000
 DVJ  H1   C4   N5   109.22  3.000
 DVJ  H2   C4   C3   110.46  3.000
 DVJ  H1   C4   C3   110.58  3.000
 DVJ  N5   C4   C3   108.73  3.000
 DVJ  C40  C6   N5   120.55  3.000
 DVJ  C40  C6   C7   132.84  3.000
 DVJ  N5   C6   C7   106.61  3.000
 DVJ  C17  C11  N10  118.52  3.000
 DVJ  N10  C11  C12  123.08  3.000
 DVJ  C17  C11  C12  118.21  3.000
 DVJ  H3   C7   C8   128.48  3.000
 DVJ  H3   C7   C6   127.65  3.000
 DVJ  C8   C7   C6   103.87  3.000
 DVJ  N10  C8   N9   119.41  3.000
 DVJ  N9   C8   C7   111.94  3.000
 DVJ  N10  C8   C7   128.55  3.000
 DVJ  H4   C12  C13  119.33  3.000
 DVJ  H4   C12  C11  120.35  3.000
 DVJ  C13  C12  C11  120.31  3.000
 DVJ  C19  C13  N14  116.62  3.000
 DVJ  C19  C13  C12  120.90  3.000
 DVJ  N14  C13  C12  122.33  3.000
 DVJ  C40  N2   C1   111.05  3.000
 DVJ  C1   N2   C3   112.23  3.000
 DVJ  C40  N2   C3   110.26  3.000
 DVJ  H7   C3   H6   107.08  3.000
 DVJ  H7   C3   N2   111.92  3.000
 DVJ  H6   C3   N2   109.42  3.000
 DVJ  H7   C3   C4   110.02  3.000
 DVJ  H6   C3   C4   108.20  3.000
 DVJ  N2   C3   C4   110.08  3.000
 DVJ  H10  C1   H9   107.93  3.000
 DVJ  H10  C1   H8   107.96  3.000
 DVJ  H9   C1   H8   107.84  3.000
 DVJ  H10  C1   N2   109.83  3.000
 DVJ  H9   C1   N2   109.85  3.000
 DVJ  H8   C1   N2   113.27  3.000
 DVJ  N9   N5   C6   112.98  3.000
 DVJ  C6   N5   C4   124.91  3.000
 DVJ  N9   N5   C4   121.91  3.000
 DVJ  N5   N9   C8   104.61  3.000
 DVJ  H11  N10  C8   114.86  3.000
 DVJ  H11  N10  C11  115.10  3.000
 DVJ  C8   N10  C11  123.57  3.000
 DVJ  N15  N14  C13  116.56  3.000
 DVJ  H16  N15  C17  116.61  3.000
 DVJ  H16  N15  N14  114.08  3.000
 DVJ  C17  N15  N14  129.17  3.000
 DVJ  O18  C17  N15  121.65  3.000
 DVJ  O18  C17  C11  125.08  3.000
 DVJ  N15  C17  C11  113.26  3.000
 DVJ  C24  C19  C20  120.56  3.000
 DVJ  C20  C19  C13  117.73  3.000
 DVJ  C24  C19  C13  121.71  3.000
 DVJ  H12  C20  C21  120.02  3.000
 DVJ  H12  C20  C19  119.40  3.000
 DVJ  C21  C20  C19  120.58  3.000
 DVJ  H13  C21  C22  120.13  3.000
 DVJ  H13  C21  C20  120.25  3.000
 DVJ  C22  C21  C20  119.61  3.000
 DVJ  H14  C22  C23  119.72  3.000
 DVJ  H14  C22  C21  120.27  3.000
 DVJ  C23  C22  C21  120.01  3.000
 DVJ  N28  C23  C24  119.87  3.000
 DVJ  C24  C23  C22  121.32  3.000
 DVJ  N28  C23  C22  118.81  3.000
 DVJ  C25  C24  C23  120.39  3.000
 DVJ  C23  C24  C19  117.89  3.000
 DVJ  C25  C24  C19  121.53  3.000
 DVJ  H17  C25  H15  105.96  3.000
 DVJ  H17  C25  C26  109.39  3.000
 DVJ  H15  C25  C26  108.70  3.000
 DVJ  H17  C25  C24  111.28  3.000
 DVJ  H15  C25  C24  111.07  3.000
 DVJ  C26  C25  C24  110.31  3.000
 DVJ  H19  C26  H18  106.62  3.000
 DVJ  H19  C26  O27  111.79  3.000
 DVJ  H18  C26  O27  111.65  3.000
 DVJ  H19  C26  C25  108.91  3.000
 DVJ  H18  C26  C25  109.58  3.000
 DVJ  O27  C26  C25  108.25  3.000
 DVJ  H20  O27  C26  108.18  3.000
 DVJ  H21  N28  C29  119.35  3.000
 DVJ  H21  N28  C23  117.26  3.000
 DVJ  C29  N28  C23  123.02  3.000
 DVJ  C31  C29  O30  120.84  3.000
 DVJ  O30  C29  N28  123.34  3.000
 DVJ  C31  C29  N28  115.82  3.000
 DVJ  S39  C31  C32  112.58  3.000
 DVJ  C32  C31  C29  124.07  3.000
 DVJ  S39  C31  C29  123.35  3.000
 DVJ  H22  C32  C33  123.89  3.000
 DVJ  H22  C32  C31  123.17  3.000
 DVJ  C33  C32  C31  112.93  3.000
 DVJ  C38  C33  C34  119.06  3.000
 DVJ  C38  C33  C32  111.90  3.000
 DVJ  C34  C33  C32  129.03  3.000
 DVJ  H23  C34  C35  120.65  3.000
 DVJ  H23  C34  C33  120.09  3.000
 DVJ  C35  C34  C33  119.27  3.000
 DVJ  H24  C35  C36  119.36  3.000
 DVJ  H24  C35  C34  119.84  3.000
 DVJ  C36  C35  C34  120.80  3.000
 DVJ  H25  C36  C37  119.32  3.000
 DVJ  H25  C36  C35  119.55  3.000
 DVJ  C37  C36  C35  121.13  3.000
 DVJ  H26  C37  C38  121.12  3.000
 DVJ  H26  C37  C36  120.96  3.000
 DVJ  C38  C37  C36  117.92  3.000
 DVJ  S39  C38  C37  126.80  3.000
 DVJ  S39  C38  C33  111.37  3.000
 DVJ  C37  C38  C33  121.83  3.000
 DVJ  C38  S39  C31   91.21  3.000
 DVJ  H28  C40  H27  106.56  3.000
 DVJ  H28  C40  N2   109.76  3.000
 DVJ  H27  C40  N2   111.67  3.000
 DVJ  H28  C40  C6   109.54  3.000
 DVJ  H27  C40  C6   108.93  3.000
 DVJ  N2   C40  C6   110.29  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
 DVJ  CONST_01  N9   C8   C7   C6      0.00   0.0  0
 DVJ  CONST_02  C8   N9   N5   C6      0.00   0.0  0
 DVJ  CONST_03  N5   N9   C8   C7      0.00   0.0  0
 DVJ  CONST_04  N9   N5   C6   C7      0.00   0.0  0
 DVJ  CONST_05  N5   C6   C7   C8      0.00   0.0  0
 DVJ  CONST_06  C22  C23  C24  C19     0.00   0.0  0
 DVJ  CONST_07  C22  C21  C20  C19     0.00   0.0  0
 DVJ  CONST_08  C23  C24  C19  C20     0.00   0.0  0
 DVJ  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 DVJ  CONST_10  C24  C23  C22  C21     0.00   0.0  0
 DVJ  CONST_11  C24  C19  C20  C21     0.00   0.0  0
 DVJ  CONST_12  C37  C38  S39  C31   180.00   0.0  0
 DVJ  CONST_13  C33  C38  S39  C31     0.00   0.0  0
 DVJ  CONST_14  C34  C33  C32  C31   180.00   0.0  0
 DVJ  CONST_15  C38  C33  C32  C31     0.00   0.0  0
 DVJ  CONST_16  C35  C34  C33  C32   180.00   0.0  0
 DVJ  CONST_17  C37  C38  C33  C32   180.00   0.0  0
 DVJ  CONST_18  S39  C38  C33  C32     0.00   0.0  0
 DVJ  CONST_19  C38  S39  C31  C32     0.00   0.0  0
 DVJ  CONST_20  C36  C35  C34  C33     0.00   0.0  0
 DVJ  CONST_21  C36  C37  C38  C33     0.00   0.0  0
 DVJ  CONST_22  S39  C31  C32  C33     0.00   0.0  0
 DVJ  CONST_23  C37  C36  C35  C34     0.00   0.0  0
 DVJ  CONST_24  C37  C38  C33  C34     0.00   0.0  0
 DVJ  CONST_25  S39  C38  C33  C34   180.00   0.0  0
 DVJ  CONST_26  C38  C37  C36  C35     0.00   0.0  0
 DVJ  CONST_27  C38  C33  C34  C35     0.00   0.0  0
 DVJ  CONST_28  S39  C38  C37  C36   180.00   0.0  0
 DVJ  CONST_29  C23  C24  C19  C13   180.00   0.0  0
 DVJ  CONST_30  C21  C20  C19  C13   180.00   0.0  0
 DVJ  CONST_31  N14  N15  C17  C11     0.00   0.0  0
 DVJ  CONST_32  N10  C8   C7   C6    180.00   0.0  0
 DVJ  CONST_33  C25  C24  C19  C13     0.00   0.0  0
 DVJ  CONST_34  N10  C8   N9   N5    180.00   0.0  0
 DVJ  CONST_35  N28  C23  C24  C19   180.00   0.0  0
 DVJ  CONST_36  C25  C24  C19  C20   180.00   0.0  0
 DVJ  CONST_37  N28  C23  C22  C21   180.00   0.0  0
 DVJ  CONST_38  C25  C24  C23  C22   180.00   0.0  0
 DVJ  CONST_39  C38  S39  C31  C29   180.00   0.0  0
 DVJ  CONST_40  C33  C32  C31  C29   180.00   0.0  0
 DVJ  CONST_45  O18  C17  N15  N14   180.00   0.0  0
 DVJ  CONST_46  H12  C20  C19  C13     0.00   0.0  0
 DVJ  CONST_47  H3   C7   C6   N5    180.00   0.0  0
 DVJ  CONST_48  H13  C21  C20  C19   180.00   0.0  0
 DVJ  CONST_49  H14  C22  C21  C20   180.00   0.0  0
 DVJ  CONST_50  H23  C34  C33  C32     0.00   0.0  0
 DVJ  CONST_51  H24  C35  C34  C33   180.00   0.0  0
 DVJ  CONST_52  H26  C37  C38  C33   180.00   0.0  0
 DVJ  CONST_53  H25  C36  C35  C34   180.00   0.0  0
 DVJ  CONST_54  H22  C32  C33  C34     0.00   0.0  0
 DVJ  CONST_55  H16  N15  C17  C11   180.00   0.0  0
 DVJ  CONST_56  C31  C29  N28  C23   180.00   0.0  0
 DVJ  CONST_61  O30  C29  N28  C23     0.00   0.0  0
 DVJ  Var_01    C40  N2   C3   C4    -68.68  30.0  1
 DVJ  Var_02    C3   C4   N5   C6    -19.01  30.0  1
 DVJ  Var_03    C3   N2   C40  C6     52.28  30.0  1
 DVJ  Var_04    N2   C40  C6   C7    159.44  30.0  1
 DVJ  Var_05    C24  C19  C13  C12   -66.15  30.0  2
 DVJ  Var_06    N5   C4   C3   N2     48.83  30.0  1
 DVJ  Var_07    C26  C25  C24  C19   -89.70  30.0  2
 DVJ  Var_08    S39  C31  C29  N28    16.06  30.0  1
 DVJ  Var_09    H8   C1   N2   C3     61.01  30.0  3
 DVJ  Var_10    O27  C26  C25  C24  -179.14  30.0  2

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
 DVJ  plan-1  C11  0.020
 DVJ  plan-1  C12  0.020
 DVJ  plan-1  C13  0.020
 DVJ  plan-1  N10  0.020
 DVJ  plan-1  N14  0.020
 DVJ  plan-1  N15  0.020
 DVJ  plan-1  C17  0.020
 DVJ  plan-1  O18  0.020
 DVJ  plan-1  C19  0.020
 DVJ  plan-1  H4   0.020
 DVJ  plan-1  H16  0.020
 DVJ  plan-2  C13  0.020
 DVJ  plan-2  C19  0.020
 DVJ  plan-2  C20  0.020
 DVJ  plan-2  C21  0.020
 DVJ  plan-2  C22  0.020
 DVJ  plan-2  C23  0.020
 DVJ  plan-2  C24  0.020
 DVJ  plan-2  C25  0.020
 DVJ  plan-2  N28  0.020
 DVJ  plan-2  H12  0.020
 DVJ  plan-2  H13  0.020
 DVJ  plan-2  H14  0.020
 DVJ  plan-3  C29  0.020
 DVJ  plan-3  C31  0.020
 DVJ  plan-3  C32  0.020
 DVJ  plan-3  C33  0.020
 DVJ  plan-3  C34  0.020
 DVJ  plan-3  C35  0.020
 DVJ  plan-3  C36  0.020
 DVJ  plan-3  C37  0.020
 DVJ  plan-3  C38  0.020
 DVJ  plan-3  S39  0.020
 DVJ  plan-3  H22  0.020
 DVJ  plan-3  H23  0.020
 DVJ  plan-3  H24  0.020
 DVJ  plan-3  H25  0.020
 DVJ  plan-3  H26  0.020
 DVJ  plan-4  C23  0.020
 DVJ  plan-4  N28  0.020
 DVJ  plan-4  C29  0.020
 DVJ  plan-4  O30  0.020
 DVJ  plan-4  C31  0.020
 DVJ  plan-4  H21  0.020
 DVJ  plan-5  C4   0.020
 DVJ  plan-5  C6   0.020
 DVJ  plan-5  C7   0.020
 DVJ  plan-5  C8   0.020
 DVJ  plan-5  N5   0.020
 DVJ  plan-5  N9   0.020
 DVJ  plan-5  N10  0.020
 DVJ  plan-5  C40  0.020
 DVJ  plan-5  H3   0.020
 DVJ  plan-6  C11  0.020
 DVJ  plan-6  C8   0.020
 DVJ  plan-6  N10  0.020
 DVJ  plan-6  H11  0.020

