# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:35:22 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4
#
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
 VDN  VDN  2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one  ligand  66  34  .  2022-07-22  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_VDN
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
 VDN  C1    C  CH3   0  -0.680  -4.9712  -0.4676   2.4125
 VDN  C2    C  CH2   0  -0.201  -4.3646   0.1298   1.1677
 VDN  O3    O  O2    0  -0.443  -2.9472  -0.0374   1.2500
 VDN  C4    C  CR6   0   0.432  -2.1731   0.4148   0.2729
 VDN  C5    C  CR16  0  -0.379  -2.6419   1.0519  -0.8772
 VDN  C6    C  CR16  0  -0.210  -1.7509   1.5181  -1.8266
 VDN  C7    C  CR6   0  -0.218  -0.3837   1.3534  -1.6461
 VDN  C8    C  CR16  0  -0.218   0.0985   0.7324  -0.5019
 VDN  C9    C  CR6   0  -0.113  -0.7879   0.2594   0.4493
 VDN  S10   S  S     0   1.379   0.7418   1.8925  -2.8960
 VDN  O11   O  OS    0  -0.650   0.1595   3.0522  -3.5505
 VDN  O12   O  OS    0  -0.650   2.0619   1.9891  -2.2955
 VDN  C13   C  CH3   0  -0.681   1.1178  -3.9432  -6.3713
 VDN  N14   N  N     0  -0.565   0.8127   0.6882  -4.0273
 VDN  C15   C  CH2   0  -0.312   1.4129  -0.5778  -3.6027
 VDN  C16   C  CH2   0  -0.285   1.7246  -1.4166  -4.8280
 VDN  N17   N  NT    0  -0.420   0.5328  -1.6465  -5.6188
 VDN  C18   C  CH2   0  -0.277  -0.0223  -0.3758  -6.0389
 VDN  C19   C  CH2   0  -0.321  -0.3847   0.4808  -4.8420
 VDN  C20   C  CH2   0  -0.271   0.7770  -2.5143  -6.7602
 VDN  C21   C  CR6   0   0.497  -0.2633  -0.3974   1.6664
 VDN  N22   N  N     0  -0.481  -0.5027  -1.6432   1.9052
 VDN  C23   C  CR6   0   0.442  -0.0292  -2.2364   3.0655
 VDN  C24   C  CR56  0   0.129   0.7840  -1.4092   3.9329
 VDN  N25   N  N     0  -0.344   1.0188  -0.1006   3.5697
 VDN  N26   N  NR16  0  -0.496   0.4941   0.4090   2.4306
 VDN  O27   O  OC    0  -0.437  -0.2881  -3.3982   3.3203
 VDN  C28   C  CR5   0   0.092   1.4840  -1.5662   5.1100
 VDN  N29   N  N     0  -0.452   2.1006  -0.4013   5.4232
 VDN  C30   C  CR5   0   0.470   1.8164   0.4789   4.4805
 VDN  C31   C  CH3   0  -0.741   1.5892  -2.7732   5.9722
 VDN  C32   C  CH2   0  -0.556   2.3092   1.8758   4.3746
 VDN  C33   C  CH2   0  -0.426   3.4453   2.0343   3.3568
 VDN  C34   C  CH3   0  -0.665   3.9209   3.4761   3.2701
 VDN  H11   H  HCH3  0   0.242  -6.0523  -0.3376   2.3802
 VDN  H12   H  HCH3  0   0.240  -4.7634  -1.5348   2.4845
 VDN  H13   H  HCH3  0   0.239  -4.6001   0.0234   3.3117
 VDN  H21   H  HCH2  0   0.239  -4.6062   1.1938   1.0898
 VDN  H22   H  HCH2  0   0.240  -4.7453  -0.3701   0.2725
 VDN  H5    H  HCR6  0   0.306  -3.6989   1.2021  -1.0432
 VDN  H6    H  HCR6  0   0.297  -2.1408   2.0187  -2.7026
 VDN  H8    H  HCR6  0   0.297   1.1625   0.6079  -0.3460
 VDN  H131  H  HCH3  0   0.235   1.1799  -4.5635  -7.2653
 VDN  H132  H  HCH3  0   0.228   2.0763  -4.0219  -5.8579
 VDN  H133  H  HCH3  0   0.224   0.3494  -4.3640  -5.7218
 VDN  H151  H  HCH2  0   0.275   2.3389  -0.3875  -3.0640
 VDN  H152  H  HCH2  0   0.238   0.7318  -1.1324  -2.9445
 VDN  H161  H  HCH2  0   0.256   2.1296  -2.3659  -4.4767
 VDN  H162  H  HCH2  0   0.204   2.5158  -0.9203  -5.4156
 VDN  H181  H  HCH2  0   0.252  -0.9327  -0.5523  -6.6156
 VDN  H182  H  HCH2  0   0.204   0.6731   0.1864  -6.6849
 VDN  H191  H  HCH2  0   0.238  -1.1728  -0.0170  -4.2628
 VDN  H192  H  HCH2  0   0.276  -0.7656   1.4371  -5.1931
 VDN  H201  H  HCH2  0   0.231  -0.1351  -2.5231  -7.3620
 VDN  H202  H  HCH2  0   0.193   1.5707  -2.1072  -7.4084
 VDN  H26   H  HNR6  0   0.454   0.4554   1.4161   2.3493
 VDN  H311  H  HCH3  0   0.252   0.8458  -2.7497   6.7716
 VDN  H312  H  HCH3  0   0.250   1.4292  -3.6854   5.4029
 VDN  H313  H  HCH3  0   0.248   2.5713  -2.8208   6.4405
 VDN  H321  H  HCH2  0   0.261   1.4846   2.5506   4.1199
 VDN  H322  H  HCH2  0   0.281   2.6548   2.1785   5.3636
 VDN  H331  H  HCH2  0   0.241   4.2731   1.3823   3.6446
 VDN  H332  H  HCH2  0   0.225   3.1169   1.6977   2.3695
 VDN  H341  H  HCH3  0   0.237   4.7359   3.5788   2.5539
 VDN  H342  H  HCH3  0   0.224   3.1141   4.1391   2.9526
 VDN  H343  H  HCH3  0   0.225   4.2809   3.8315   4.2368

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
 VDN  C1   C2    single    1.508  0.020  1.508
 VDN  C1   H11   single    0.970  0.020  1.090
 VDN  C1   H12   single    0.970  0.020  1.090
 VDN  C1   H13   single    0.970  0.020  1.090
 VDN  C2   O3    single    1.430  0.020  1.430
 VDN  C2   H21   single    0.970  0.020  1.090
 VDN  C2   H22   single    0.970  0.020  1.090
 VDN  O3   C4    single    1.326  0.020  1.326
 VDN  C4   C5    aromatic  1.396  0.020  1.396
 VDN  C4   C9    aromatic  1.405  0.020  1.405
 VDN  C5   C6    aromatic  1.383  0.020  1.383
 VDN  C5   H5    single    0.930  0.020  1.080
 VDN  C6   C7    aromatic  1.389  0.020  1.389
 VDN  C6   H6    single    0.930  0.020  1.080
 VDN  C7   C8    aromatic  1.388  0.020  1.388
 VDN  C7   S10   single    1.766  0.020  1.766
 VDN  C8   C9    aromatic  1.383  0.020  1.383
 VDN  C8   H8    single    0.930  0.020  1.080
 VDN  C9   C21   single    1.479  0.020  1.479
 VDN  S10  O11   double    1.453  0.020  1.453
 VDN  S10  O12   double    1.453  0.020  1.453
 VDN  S10  N14   single    1.654  0.020  1.654
 VDN  C13  C20   single    1.520  0.020  1.520
 VDN  C13  H131  single    0.970  0.020  1.090
 VDN  C13  H132  single    0.970  0.020  1.090
 VDN  C13  H133  single    0.970  0.020  1.090
 VDN  N14  C15   single    1.464  0.020  1.464
 VDN  N14  C19   single    1.463  0.020  1.463
 VDN  C15  C16   single    1.517  0.020  1.517
 VDN  C15  H151  single    0.970  0.020  1.090
 VDN  C15  H152  single    0.970  0.020  1.090
 VDN  C16  N17   single    1.449  0.020  1.449
 VDN  C16  H161  single    0.970  0.020  1.090
 VDN  C16  H162  single    0.970  0.020  1.090
 VDN  N17  C18   single    1.449  0.020  1.449
 VDN  N17  C20   single    1.454  0.020  1.454
 VDN  C18  C19   single    1.516  0.020  1.516
 VDN  C18  H181  single    0.970  0.020  1.090
 VDN  C18  H182  single    0.970  0.020  1.090
 VDN  C19  H191  single    0.970  0.020  1.090
 VDN  C19  H192  single    0.970  0.020  1.090
 VDN  C20  H201  single    0.970  0.020  1.090
 VDN  C20  H202  single    0.970  0.020  1.090
 VDN  C21  N22   aromatic  1.291  0.020  1.291
 VDN  C21  N26   aromatic  1.345  0.020  1.345
 VDN  N22  C23   aromatic  1.387  0.020  1.387
 VDN  C23  C24   aromatic  1.448  0.020  1.448
 VDN  C23  O27   double    1.217  0.020  1.217
 VDN  C24  N25   aromatic  1.378  0.020  1.378
 VDN  C24  C28   aromatic  1.378  0.020  1.378
 VDN  N25  N26   aromatic  1.354  0.020  1.354
 VDN  N25  C30   aromatic  1.342  0.020  1.342
 VDN  N26  H26   single    0.860  0.020  1.020
 VDN  C28  N29   aromatic  1.355  0.020  1.355
 VDN  C28  C31   single    1.487  0.020  1.487
 VDN  N29  C30   aromatic  1.321  0.020  1.321
 VDN  C30  C32   single    1.485  0.020  1.485
 VDN  C31  H311  single    0.970  0.020  1.090
 VDN  C31  H312  single    0.970  0.020  1.090
 VDN  C31  H313  single    0.970  0.020  1.090
 VDN  C32  C33   single    1.533  0.020  1.533
 VDN  C32  H321  single    0.970  0.020  1.090
 VDN  C32  H322  single    0.970  0.020  1.090
 VDN  C33  C34   single    1.521  0.020  1.521
 VDN  C33  H331  single    0.970  0.020  1.090
 VDN  C33  H332  single    0.970  0.020  1.090
 VDN  C34  H341  single    0.970  0.020  1.090
 VDN  C34  H342  single    0.970  0.020  1.090
 VDN  C34  H343  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
 VDN  H13   C1   H12   108.78  3.000
 VDN  H13   C1   H11   107.98  3.000
 VDN  H12   C1   H11   107.95  3.000
 VDN  H13   C1   C2    111.45  3.000
 VDN  H12   C1   C2    111.46  3.000
 VDN  H11   C1   C2    109.11  3.000
 VDN  H22   C2   H21   108.03  3.000
 VDN  H22   C2   O3    109.80  3.000
 VDN  H21   C2   O3    109.68  3.000
 VDN  H22   C2   C1    110.77  3.000
 VDN  H21   C2   C1    110.81  3.000
 VDN  O3    C2   C1    107.75  3.000
 VDN  C4    O3   C2    119.77  3.000
 VDN  C9    C4   C5    119.02  3.000
 VDN  C9    C4   O3    116.44  3.000
 VDN  C5    C4   O3    124.52  3.000
 VDN  H5    C5   C6    118.55  3.000
 VDN  H5    C5   C4    121.24  3.000
 VDN  C6    C5   C4    120.20  3.000
 VDN  H6    C6   C7    120.99  3.000
 VDN  H6    C6   C5    118.67  3.000
 VDN  C7    C6   C5    120.33  3.000
 VDN  S10   C7   C8    119.90  3.000
 VDN  S10   C7   C6    119.94  3.000
 VDN  C8    C7   C6    120.13  3.000
 VDN  H8    C8   C9    119.43  3.000
 VDN  H8    C8   C7    120.76  3.000
 VDN  C9    C8   C7    119.80  3.000
 VDN  C21   C9   C8    119.36  3.000
 VDN  C21   C9   C4    120.13  3.000
 VDN  C8    C9   C4    120.50  3.000
 VDN  N14   S10  O12   106.98  3.000
 VDN  N14   S10  O11   106.87  3.000
 VDN  O12   S10  O11   119.80  3.000
 VDN  N14   S10  C7    106.81  3.000
 VDN  O12   S10  C7    107.86  3.000
 VDN  O11   S10  C7    107.87  3.000
 VDN  H133  C13  H132  108.13  3.000
 VDN  H133  C13  H131  108.00  3.000
 VDN  H132  C13  H131  107.16  3.000
 VDN  H133  C13  C20   110.93  3.000
 VDN  H132  C13  C20   112.69  3.000
 VDN  H131  C13  C20   109.76  3.000
 VDN  C19   N14  C15   111.99  3.000
 VDN  C19   N14  S10   116.68  3.000
 VDN  C15   N14  S10   116.67  3.000
 VDN  H152  C15  H151  108.64  3.000
 VDN  H152  C15  C16   109.41  3.000
 VDN  H151  C15  C16   108.76  3.000
 VDN  H152  C15  N14   110.89  3.000
 VDN  H151  C15  N14   109.95  3.000
 VDN  C16   C15  N14   109.15  3.000
 VDN  H162  C16  H161  107.27  3.000
 VDN  H162  C16  N17   111.75  3.000
 VDN  H161  C16  N17   110.08  3.000
 VDN  H162  C16  C15   109.19  3.000
 VDN  H161  C16  C15   107.31  3.000
 VDN  N17   C16  C15   111.07  3.000
 VDN  C20   N17  C18   111.10  3.000
 VDN  C20   N17  C16   112.64  3.000
 VDN  C18   N17  C16   109.53  3.000
 VDN  H182  C18  H181  107.38  3.000
 VDN  H182  C18  C19   108.97  3.000
 VDN  H181  C18  C19   108.00  3.000
 VDN  H182  C18  N17   112.04  3.000
 VDN  H181  C18  N17   109.32  3.000
 VDN  C19   C18  N17   110.99  3.000
 VDN  H192  C19  H191  108.52  3.000
 VDN  H192  C19  C18   109.01  3.000
 VDN  H191  C19  C18   109.40  3.000
 VDN  H192  C19  N14   109.98  3.000
 VDN  H191  C19  N14   110.99  3.000
 VDN  C18   C19  N14   108.91  3.000
 VDN  H202  C20  H201  106.26  3.000
 VDN  H202  C20  N17   111.21  3.000
 VDN  H201  C20  N17   107.27  3.000
 VDN  H202  C20  C13   109.65  3.000
 VDN  H201  C20  C13   108.70  3.000
 VDN  N17   C20  C13   113.44  3.000
 VDN  N26   C21  N22   125.32  3.000
 VDN  N26   C21  C9    113.65  3.000
 VDN  N22   C21  C9    121.00  3.000
 VDN  C23   N22  C21   120.29  3.000
 VDN  O27   C23  C24   122.63  3.000
 VDN  O27   C23  N22   120.72  3.000
 VDN  C24   C23  N22   116.65  3.000
 VDN  C28   C24  N25   104.28  3.000
 VDN  C28   C24  C23   137.01  3.000
 VDN  N25   C24  C23   118.69  3.000
 VDN  C30   N25  N26   129.70  3.000
 VDN  C30   N25  C24   109.41  3.000
 VDN  N26   N25  C24   120.88  3.000
 VDN  H26   N26  N25   117.22  3.000
 VDN  H26   N26  C21   122.01  3.000
 VDN  N25   N26  C21   118.09  3.000
 VDN  C31   C28  N29   122.12  3.000
 VDN  C31   C28  C24   128.57  3.000
 VDN  N29   C28  C24   109.31  3.000
 VDN  C30   N29  C28   108.07  3.000
 VDN  C32   C30  N29   127.33  3.000
 VDN  C32   C30  N25   123.70  3.000
 VDN  N29   C30  N25   108.94  3.000
 VDN  H313  C31  H312  108.73  3.000
 VDN  H313  C31  H311  107.46  3.000
 VDN  H312  C31  H311  107.53  3.000
 VDN  H313  C31  C28   110.41  3.000
 VDN  H312  C31  C28   111.53  3.000
 VDN  H311  C31  C28   111.03  3.000
 VDN  H322  C32  H321  106.16  3.000
 VDN  H322  C32  C33   109.79  3.000
 VDN  H321  C32  C33   109.86  3.000
 VDN  H322  C32  C30   107.55  3.000
 VDN  H321  C32  C30   110.25  3.000
 VDN  C33   C32  C30   112.98  3.000
 VDN  H332  C33  H331  106.36  3.000
 VDN  H332  C33  C34   109.53  3.000
 VDN  H331  C33  C34   110.12  3.000
 VDN  H332  C33  C32   110.18  3.000
 VDN  H331  C33  C32   108.96  3.000
 VDN  C34   C33  C32   111.56  3.000
 VDN  H343  C34  H342  107.69  3.000
 VDN  H343  C34  H341  107.74  3.000
 VDN  H342  C34  H341  107.72  3.000
 VDN  H343  C34  C33   111.19  3.000
 VDN  H342  C34  C33   111.18  3.000
 VDN  H341  C34  C33   111.14  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
 VDN  CONST_01  C7    C6   C5   C4     0.00   0.0  0
 VDN  CONST_02  C7    C8   C9   C4     0.00   0.0  0
 VDN  CONST_05  C8    C9   C4   C5     0.00   0.0  0
 VDN  CONST_06  C21   C9   C4   C5   180.00   0.0  0
 VDN  CONST_07  C8    C7   C6   C5     0.00   0.0  0
 VDN  CONST_08  C9    C4   C5   C6     0.00   0.0  0
 VDN  CONST_09  C9    C8   C7   C6     0.00   0.0  0
 VDN  CONST_10  C21   C9   C8   C7   180.00   0.0  0
 VDN  CONST_13  C23   N22  C21  C9   180.00   0.0  0
 VDN  CONST_14  N25   N26  C21  C9   180.00   0.0  0
 VDN  CONST_15  C24   C23  N22  C21    0.00   0.0  0
 VDN  CONST_16  C24   N25  N26  C21    0.00   0.0  0
 VDN  CONST_17  C30   N25  N26  C21  180.00   0.0  0
 VDN  CONST_18  N25   N26  C21  N22    0.00   0.0  0
 VDN  CONST_19  N25   C24  C23  N22    0.00   0.0  0
 VDN  CONST_20  C28   C24  C23  N22  180.00   0.0  0
 VDN  CONST_21  N26   C21  N22  C23    0.00   0.0  0
 VDN  CONST_22  N26   N25  C24  C23    0.00   0.0  0
 VDN  CONST_23  C30   N25  C24  C23  180.00   0.0  0
 VDN  CONST_24  N29   C28  C24  C23  180.00   0.0  0
 VDN  CONST_25  N29   C30  N25  C24    0.00   0.0  0
 VDN  CONST_26  C30   N29  C28  C24    0.00   0.0  0
 VDN  CONST_27  N29   C28  C24  N25    0.00   0.0  0
 VDN  CONST_28  C28   N29  C30  N25    0.00   0.0  0
 VDN  CONST_29  C28   C24  N25  N26  180.00   0.0  0
 VDN  CONST_30  N29   C30  N25  N26  180.00   0.0  0
 VDN  CONST_31  C30   N25  C24  C28    0.00   0.0  0
 VDN  CONST_32  C6    C5   C4   O3   180.00   0.0  0
 VDN  CONST_33  C8    C9   C4   O3   180.00   0.0  0
 VDN  CONST_34  C21   C9   C4   O3     0.00   0.0  0
 VDN  CONST_35  S10   C7   C6   C5   180.00   0.0  0
 VDN  CONST_36  S10   C7   C8   C9   180.00   0.0  0
 VDN  CONST_37  O27   C23  N22  C21  180.00   0.0  0
 VDN  CONST_38  C31   C28  C24  C23    0.00   0.0  0
 VDN  CONST_39  C32   C30  N25  C24  180.00   0.0  0
 VDN  CONST_40  O27   C23  C24  N25  180.00   0.0  0
 VDN  CONST_41  C31   C28  C24  N25  180.00   0.0  0
 VDN  CONST_42  C32   C30  N25  N26    0.00   0.0  0
 VDN  CONST_43  C28   C24  C23  O27    0.00   0.0  0
 VDN  CONST_44  C32   C30  N29  C28  180.00   0.0  0
 VDN  CONST_45  C31   C28  N29  C30  180.00   0.0  0
 VDN  CONST_46  H6    C6   C5   C4   180.00   0.0  0
 VDN  CONST_47  H8    C8   C9   C4   180.00   0.0  0
 VDN  CONST_48  H5    C5   C6   C7   180.00   0.0  0
 VDN  Var_01    N17   C16  C15  N14  -57.29  30.0  1
 VDN  Var_02    N17   C18  C19  N14   58.10  30.0  1
 VDN  Var_03    C18   C19  N14  C15  -56.90  30.0  1
 VDN  Var_04    C18   N17  C16  C15   59.25  30.0  1
 VDN  Var_05    C19   N14  C15  C16   56.56  30.0  1
 VDN  Var_06    C19   C18  N17  C16  -59.71  30.0  1
 VDN  Var_07    N14   S10  C7   C6   -82.75  30.0  2
 VDN  Var_08    C15   N14  S10  C7   -66.74  30.0  3
 VDN  Var_09    C5    C4   O3   C2    -0.68  30.0  2
 VDN  Var_10    C16   N17  C20  C13   67.19  30.0  2
 VDN  Var_11    C33   C32  C30  N25  -76.24  30.0  2
 VDN  Var_12    H311  C31  C28  C24  -94.19  30.0  2
 VDN  Var_13    C34   C33  C32  C30  179.76  30.0  3
 VDN  Var_14    H21   C2   O3   C4   -58.87  30.0  1
 VDN  Var_15    H131  C13  C20  N17  173.78  30.0  3
 VDN  Var_16    H11   C1   C2   O3   179.09  30.0  3
 VDN  Var_17    H341  C34  C33  C32  179.32  30.0  3

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
 VDN  plan-1  O3   0.020
 VDN  plan-1  C4   0.020
 VDN  plan-1  C5   0.020
 VDN  plan-1  C6   0.020
 VDN  plan-1  C7   0.020
 VDN  plan-1  C8   0.020
 VDN  plan-1  C9   0.020
 VDN  plan-1  S10  0.020
 VDN  plan-1  C21  0.020
 VDN  plan-1  H5   0.020
 VDN  plan-1  H6   0.020
 VDN  plan-1  H8   0.020
 VDN  plan-2  C9   0.020
 VDN  plan-2  C21  0.020
 VDN  plan-2  N22  0.020
 VDN  plan-2  C23  0.020
 VDN  plan-2  C24  0.020
 VDN  plan-2  N25  0.020
 VDN  plan-2  N26  0.020
 VDN  plan-2  O27  0.020
 VDN  plan-2  C28  0.020
 VDN  plan-2  N29  0.020
 VDN  plan-2  C30  0.020
 VDN  plan-2  C31  0.020
 VDN  plan-2  C32  0.020
 VDN  plan-2  H26  0.020

