# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Nov 22 11:34:08 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-phenylpropanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[C@@H](Cc4ccccc4)C(O)=O)[C@@H](O)[C@H]3O
#
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
 V2S  V2S  "(2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-3-phenyl-propanoic acid"  ligand  57  34  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V2S
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
 V2S  C    C  C     0   0.532   5.4060   -6.3675  33.0471
 V2S  OXT  O  OH1   0  -0.587   6.3052   -5.4172  32.8351
 V2S  CA   C  CH1   0  -0.158   5.7400   -7.2643  34.2331
 V2S  CB   C  CH2   0  -0.559   4.7721   -6.9456  35.3848
 V2S  CG   C  CR6   0   0.150   4.7998   -7.9850  36.4696
 V2S  C6   C  CR6   0   0.457   8.5827   -8.8177  41.6099
 V2S  C5   C  CR56  0  -0.017   8.7610   -8.8506  40.2149
 V2S  C4   C  CR56  0   0.487   8.8219  -10.1070  39.6318
 V2S  C2   C  CR16  0   0.043   8.5845  -11.1173  41.5668
 V2S  O    O  O     0  -0.431   4.4078   -6.5074  32.3891
 V2S  P    P  P     0   1.444   8.3553   -7.6885  33.7294
 V2S  OP2  O  OH1   0  -0.734   9.3576   -6.4542  33.5206
 V2S  N10  N  NH1   0  -0.782   7.1077   -7.1738  34.6883
 V2S  CD1  C  CR16  0  -0.288   4.0814   -9.1686  36.3146
 V2S  CE1  C  CR16  0  -0.263   4.0671  -10.1285  37.3170
 V2S  CZ   C  CR16  0  -0.312   4.7810   -9.9176  38.4924
 V2S  CE2  C  CR16  0  -0.227   5.5108   -8.7465  38.6501
 V2S  CD2  C  CR16  0  -0.311   5.5196   -7.7891  37.6444
 V2S  O5'  O  O2    0  -0.591   9.2401   -8.5667  34.7335
 V2S  C5'  C  CH2   0  -0.194  10.1891   -9.5384  34.3034
 V2S  C4'  C  CH1   0  -0.003   9.9940  -10.8092  35.0990
 V2S  O4'  O  O2    0  -0.491  10.2344  -10.5580  36.4830
 V2S  C1'  C  CH1   0   0.200   9.1080  -10.8633  37.2536
 V2S  C2'  C  CH1   0  -0.044   7.9202  -10.9197  36.2822
 V2S  O2'  O  OH1   0  -0.664   6.9211  -11.8005  36.7003
 V2S  C3'  C  CH1   0  -0.034   8.5942  -11.4183  35.0024
 V2S  O3'  O  OH1   0  -0.664   8.7337  -12.8161  35.0150
 V2S  N9   N  NR5   0  -0.540   8.9753   -9.8729  38.2946
 V2S  C8   C  CR15  0   0.109   8.9955   -8.5113  38.1446
 V2S  N7   N  N     0  -0.448   8.8746   -7.8666  39.2667
 V2S  N1   N  N     0  -0.471   8.4998   -9.9845  42.2592
 V2S  N3   N  N     0  -0.455   8.7406  -11.2756  40.2638
 V2S  H1   H  HOH1  0   0.485   6.0429   -4.8746  32.0752
 V2S  H2   H  HCH1  0   0.303   5.5385   -8.2844  33.8974
 V2S  H3   H  HCH2  0   0.275   5.0149   -5.9608  35.7933
 V2S  H4   H  HCH2  0   0.283   3.7635   -6.8802  34.9743
 V2S  H5   H  HCR6  0   0.249   8.5125  -12.0274  42.1530
 V2S  H6   H  HOH1  0   0.489   9.0046   -5.7599  32.9477
 V2S  H7   H  HNH1  0   0.409   7.3002   -6.4292  35.3460
 V2S  H8   H  HCR6  0   0.253   3.5135   -9.3349  35.4061
 V2S  H9   H  HCR6  0   0.263   3.4924  -11.0366  37.1860
 V2S  H10  H  HCR6  0   0.268   4.7610  -10.6564  39.2838
 V2S  H11  H  HCR6  0   0.266   6.0648   -8.5732  39.5632
 V2S  H12  H  HCR6  0   0.251   6.0820   -6.8733  37.7823
 V2S  H13  H  HCH2  0   0.247  10.0811   -9.7670  33.2404
 V2S  H14  H  HCH2  0   0.262  11.1946   -9.1435  34.4621
 V2S  H15  H  HCH1  0   0.266  10.7323  -11.5300  34.7312
 V2S  H16  H  HCH1  0   0.257   9.2121  -11.8287  37.7612
 V2S  H17  H  HCH1  0   0.255   7.5251   -9.9106  36.1189
 V2S  H18  H  HOH1  0   0.476   6.2526  -11.3099  37.1901
 V2S  H19  H  HCH1  0   0.247   8.0629  -11.0737  34.1057
 V2S  H20  H  HOH1  0   0.452   7.8635  -13.2033  35.1622
 V2S  H21  H  HCR5  0   0.298   9.1073   -8.0525  37.1747
 V2S  H22  H  HNH2  0   0.402   8.3524   -7.6963  43.2937
 V2S  H23  H  HNH2  0   0.410   8.5374   -6.7870  41.8369
 V2S  N6   N  NH2   0  -0.817   8.4927   -7.6785  42.2983
 V2S  OP1  O  O     0  -0.706   7.8934   -8.3810  32.5048

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
 V2S  O    C    double    1.204  0.020  1.204
 V2S  OXT  C    single    1.325  0.020  1.325
 V2S  C    CA   single    1.524  0.020  1.524
 V2S  OP1  P    double    1.481  0.020  1.481
 V2S  CA   N10  single    1.444  0.020  1.444
 V2S  CA   CB   single    1.538  0.020  1.538
 V2S  P    OP2  single    1.604  0.020  1.604
 V2S  P    N10  single    1.656  0.020  1.656
 V2S  P    O5'  single    1.601  0.020  1.601
 V2S  CB   CG   single    1.503  0.020  1.503
 V2S  C5'  O5'  single    1.425  0.020  1.425
 V2S  C5'  C4'  single    1.512  0.020  1.512
 V2S  O3'  C3'  single    1.405  0.020  1.405
 V2S  C3'  C4'  single    1.530  0.020  1.530
 V2S  C3'  C2'  single    1.530  0.020  1.530
 V2S  C4'  O4'  single    1.427  0.020  1.427
 V2S  CG   CD1  aromatic  1.393  0.020  1.393
 V2S  CG   CD2  aromatic  1.392  0.020  1.392
 V2S  CD1  CE1  aromatic  1.388  0.020  1.388
 V2S  CD2  CE2  aromatic  1.389  0.020  1.389
 V2S  CE1  CZ   aromatic  1.391  0.020  1.391
 V2S  C2'  O2'  single    1.396  0.020  1.396
 V2S  C2'  C1'  single    1.535  0.020  1.535
 V2S  O4'  C1'  single    1.399  0.020  1.399
 V2S  C1'  N9   single    1.443  0.020  1.443
 V2S  CE2  CZ   aromatic  1.389  0.020  1.389
 V2S  N9   C8   aromatic  1.370  0.020  1.370
 V2S  N9   C4   aromatic  1.366  0.020  1.366
 V2S  C8   N7   aromatic  1.300  0.020  1.300
 V2S  C4   N3   aromatic  1.331  0.020  1.331
 V2S  C4   C5   aromatic  1.386  0.020  1.386
 V2S  N3   C2   aromatic  1.322  0.020  1.322
 V2S  N7   C5   aromatic  1.371  0.020  1.371
 V2S  C5   C6   aromatic  1.407  0.020  1.407
 V2S  C2   N1   aromatic  1.330  0.020  1.330
 V2S  N1   C6   aromatic  1.338  0.020  1.338
 V2S  C6   N6   single    1.334  0.020  1.334
 V2S  OXT  H1   single    0.850  0.020  0.980
 V2S  CA   H2   single    0.970  0.020  1.090
 V2S  CB   H3   single    0.970  0.020  1.090
 V2S  CB   H4   single    0.970  0.020  1.090
 V2S  C2   H5   single    0.930  0.020  1.080
 V2S  OP2  H6   single    0.850  0.020  0.980
 V2S  N10  H7   single    0.890  0.020  1.040
 V2S  CD1  H8   single    0.930  0.020  1.080
 V2S  CE1  H9   single    0.930  0.020  1.080
 V2S  CZ   H10  single    0.930  0.020  1.080
 V2S  CE2  H11  single    0.930  0.020  1.080
 V2S  CD2  H12  single    0.930  0.020  1.080
 V2S  C5'  H13  single    0.970  0.020  1.090
 V2S  C5'  H14  single    0.970  0.020  1.090
 V2S  C4'  H15  single    0.970  0.020  1.090
 V2S  C1'  H16  single    0.970  0.020  1.090
 V2S  C2'  H17  single    0.970  0.020  1.090
 V2S  O2'  H18  single    0.850  0.020  0.980
 V2S  C3'  H19  single    0.970  0.020  1.090
 V2S  O3'  H20  single    0.850  0.020  0.980
 V2S  C8   H21  single    0.930  0.020  1.080
 V2S  N6   H22  single    0.860  0.020  1.020
 V2S  N6   H23  single    0.860  0.020  1.020

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
 V2S  O    C    CA   122.60  3.000
 V2S  CA   C    OXT  113.44  3.000
 V2S  O    C    OXT  123.95  3.000
 V2S  H1   OXT  C    110.06  3.000
 V2S  H2   CA   N10  109.27  3.000
 V2S  H2   CA   CB   107.91  3.000
 V2S  N10  CA   CB   110.31  3.000
 V2S  H2   CA   C    105.65  3.000
 V2S  CB   CA   C    108.84  3.000
 V2S  N10  CA   C    114.58  3.000
 V2S  H4   CB   H3   106.97  3.000
 V2S  H4   CB   CG   109.28  3.000
 V2S  H3   CB   CG   110.43  3.000
 V2S  H4   CB   CA   108.22  3.000
 V2S  H3   CB   CA   109.07  3.000
 V2S  CG   CB   CA   112.69  3.000
 V2S  CD2  CG   CD1  118.70  3.000
 V2S  CD2  CG   CB   121.44  3.000
 V2S  CD1  CG   CB   119.86  3.000
 V2S  N1   C6   N6   119.35  3.000
 V2S  N6   C6   C5   122.70  3.000
 V2S  N1   C6   C5   117.95  3.000
 V2S  N7   C5   C4   110.84  3.000
 V2S  N7   C5   C6   132.80  3.000
 V2S  C4   C5   C6   116.35  3.000
 V2S  N3   C4   N9   128.46  3.000
 V2S  N3   C4   C5   126.39  3.000
 V2S  N9   C4   C5   105.15  3.000
 V2S  H5   C2   N3   116.10  3.000
 V2S  H5   C2   N1   115.39  3.000
 V2S  N3   C2   N1   128.51  3.000
 V2S  O5'  P    N10  102.93  3.000
 V2S  O5'  P    OP2   99.11  3.000
 V2S  N10  P    OP2  107.88  3.000
 V2S  O5'  P    OP1  115.76  3.000
 V2S  N10  P    OP1  112.91  3.000
 V2S  OP2  P    OP1  116.57  3.000
 V2S  H6   OP2  P    113.68  3.000
 V2S  H7   N10  P    117.51  3.000
 V2S  H7   N10  CA   115.54  3.000
 V2S  P    N10  CA   120.77  3.000
 V2S  H8   CD1  CE1  119.59  3.000
 V2S  H8   CD1  CG   119.58  3.000
 V2S  CE1  CD1  CG   120.83  3.000
 V2S  H9   CE1  CZ   120.12  3.000
 V2S  H9   CE1  CD1  119.88  3.000
 V2S  CZ   CE1  CD1  120.00  3.000
 V2S  H10  CZ   CE2  120.14  3.000
 V2S  H10  CZ   CE1  120.30  3.000
 V2S  CE2  CZ   CE1  119.56  3.000
 V2S  H11  CE2  CD2  119.84  3.000
 V2S  H11  CE2  CZ   120.00  3.000
 V2S  CD2  CE2  CZ   120.17  3.000
 V2S  H12  CD2  CE2  119.59  3.000
 V2S  H12  CD2  CG   119.67  3.000
 V2S  CE2  CD2  CG   120.74  3.000
 V2S  C5'  O5'  P    123.57  3.000
 V2S  H14  C5'  H13  107.94  3.000
 V2S  H14  C5'  C4'  110.26  3.000
 V2S  H13  C5'  C4'  108.86  3.000
 V2S  H14  C5'  O5'  108.83  3.000
 V2S  H13  C5'  O5'  111.75  3.000
 V2S  C4'  C5'  O5'  109.18  3.000
 V2S  H15  C4'  C3'  109.48  3.000
 V2S  H15  C4'  O4'  109.14  3.000
 V2S  C3'  C4'  O4'  106.59  3.000
 V2S  H15  C4'  C5'  106.83  3.000
 V2S  O4'  C4'  C5'  109.92  3.000
 V2S  C3'  C4'  C5'  114.81  3.000
 V2S  C1'  O4'  C4'  111.12  3.000
 V2S  H16  C1'  N9   106.22  3.000
 V2S  H16  C1'  C2'  109.53  3.000
 V2S  N9   C1'  C2'  114.24  3.000
 V2S  H16  C1'  O4'  111.78  3.000
 V2S  N9   C1'  O4'  108.77  3.000
 V2S  C2'  C1'  O4'  106.40  3.000
 V2S  H17  C2'  C3'  109.53  3.000
 V2S  H17  C2'  O2'  111.56  3.000
 V2S  C3'  C2'  O2'  111.12  3.000
 V2S  H17  C2'  C1'  109.84  3.000
 V2S  O2'  C2'  C1'  112.78  3.000
 V2S  C3'  C2'  C1'  101.56  3.000
 V2S  H18  O2'  C2'  109.13  3.000
 V2S  H19  C3'  O3'  111.58  3.000
 V2S  H19  C3'  C2'  111.58  3.000
 V2S  O3'  C3'  C2'  111.13  3.000
 V2S  H19  C3'  C4'  111.68  3.000
 V2S  C2'  C3'  C4'  102.74  3.000
 V2S  O3'  C3'  C4'  107.74  3.000
 V2S  H20  O3'  C3'  108.14  3.000
 V2S  C8   N9   C1'  127.00  3.000
 V2S  C8   N9   C4   106.21  3.000
 V2S  C1'  N9   C4   126.79  3.000
 V2S  H21  C8   N7   125.10  3.000
 V2S  H21  C8   N9   121.51  3.000
 V2S  N7   C8   N9   113.39  3.000
 V2S  C8   N7   C5   104.41  3.000
 V2S  C2   N1   C6   119.09  3.000
 V2S  C2   N3   C4   111.72  3.000
 V2S  H23  N6   H22  118.46  3.000
 V2S  H23  N6   C6   121.18  3.000
 V2S  H22  N6   C6   120.34  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
 V2S  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 V2S  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 V2S  CONST_03  N9   C4   C5   C6    180.00   0.0  0
 V2S  CONST_04  N3   C4   C5   C6      0.00   0.0  0
 V2S  CONST_05  C8   N7   C5   C6    180.00   0.0  0
 V2S  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 V2S  CONST_07  C8   N9   C4   C5      0.00   0.0  0
 V2S  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 V2S  CONST_09  N9   C8   N7   C5      0.00   0.0  0
 V2S  CONST_10  C2   N1   C6   C5      0.00   0.0  0
 V2S  CONST_11  N7   C8   N9   C4      0.00   0.0  0
 V2S  CONST_12  N1   C2   N3   C4      0.00   0.0  0
 V2S  CONST_13  C8   N7   C5   C4      0.00   0.0  0
 V2S  CONST_14  N1   C6   C5   C4      0.00   0.0  0
 V2S  CONST_15  N9   C4   N3   C2    180.00   0.0  0
 V2S  CONST_16  CE2  CD2  CG   CD1     0.00   0.0  0
 V2S  CONST_17  CE2  CZ   CE1  CD1     0.00   0.0  0
 V2S  CONST_18  CD2  CG   CD1  CE1     0.00   0.0  0
 V2S  CONST_19  CD2  CE2  CZ   CE1     0.00   0.0  0
 V2S  CONST_20  N7   C5   C4   N9      0.00   0.0  0
 V2S  CONST_21  N3   C4   N9   C8    180.00   0.0  0
 V2S  CONST_22  N3   C4   C5   N7    180.00   0.0  0
 V2S  CONST_23  N1   C6   C5   N7    180.00   0.0  0
 V2S  CONST_24  C1'  N9   C4   C5    180.00   0.0  0
 V2S  CONST_25  N7   C8   N9   C1'   180.00   0.0  0
 V2S  CONST_26  N3   C4   N9   C1'     0.00   0.0  0
 V2S  CONST_27  CE1  CD1  CG   CB    180.00   0.0  0
 V2S  CONST_28  CE2  CD2  CG   CB    180.00   0.0  0
 V2S  CONST_29  N6   C6   C5   C4    180.00   0.0  0
 V2S  CONST_30  N6   C6   N1   C2    180.00   0.0  0
 V2S  CONST_31  N6   C6   C5   N7      0.00   0.0  0
 V2S  CONST_32  H9   CE1  CD1  CG    180.00   0.0  0
 V2S  CONST_33  H11  CE2  CD2  CG    180.00   0.0  0
 V2S  CONST_34  H5   C2   N1   C6    180.00   0.0  0
 V2S  CONST_35  H21  C8   N7   C5    180.00   0.0  0
 V2S  CONST_36  H21  C8   N9   C4    180.00   0.0  0
 V2S  CONST_37  H5   C2   N3   C4    180.00   0.0  0
 V2S  CONST_38  H12  CD2  CG   CD1   180.00   0.0  0
 V2S  CONST_39  H10  CZ   CE1  CD1   180.00   0.0  0
 V2S  CONST_40  H11  CE2  CZ   CE1   180.00   0.0  0
 V2S  CONST_41  H8   CD1  CE1  CZ    180.00   0.0  0
 V2S  CONST_42  H12  CD2  CE2  CZ    180.00   0.0  0
 V2S  CONST_43  H9   CE1  CZ   CE2   180.00   0.0  0
 V2S  CONST_44  H8   CD1  CG   CD2   180.00   0.0  0
 V2S  CONST_45  H10  CZ   CE2  CD2   180.00   0.0  0
 V2S  CONST_46  H21  C8   N9   C1'     0.00   0.0  0
 V2S  CONST_47  H22  N6   C6   C5    180.00   0.0  0
 V2S  CONST_48  H23  N6   C6   C5      0.00   0.0  0
 V2S  CONST_49  H22  N6   C6   N1      0.00   0.0  0
 V2S  CONST_50  H23  N6   C6   N1    180.00   0.0  0
 V2S  CONST_51  H1   OXT  C    CA    180.00   0.0  0
 V2S  CONST_52  H1   OXT  C    O       0.00   0.0  0
 V2S  Var_01    CD1  CG   CB   CA    -80.88  30.0  2
 V2S  Var_02    CD2  CG   CB   CA     99.85  30.0  2
 V2S  Var_03    H3   CB   CG   CD1   156.87  30.0  3
 V2S  Var_04    H4   CB   CG   CD1    39.46  30.0  3
 V2S  Var_05    H3   CB   CG   CD2   -22.40  30.0  3
 V2S  Var_06    H4   CB   CG   CD2  -139.80  30.0  3
 V2S  Var_07    C4'  C5'  O5'  P    -133.15  30.0  2
 V2S  Var_08    OP1  P    N10  CA     -7.57  30.0  3
 V2S  Var_09    OP2  P    N10  CA    122.72  30.0  3
 V2S  Var_10    O5'  P    N10  CA   -133.11  30.0  3
 V2S  Var_11    C5'  O5'  P    OP1    36.75  30.0  3
 V2S  Var_12    C5'  O5'  P    OP2   -88.73  30.0  3
 V2S  Var_13    C5'  O5'  P    N10   160.42  30.0  3
 V2S  Var_14    H7   N10  P    OP1  -158.70  30.0  3
 V2S  Var_15    H13  C5'  O5'  P     -12.66  30.0  2
 V2S  Var_16    H14  C5'  O5'  P     106.45  30.0  2
 V2S  Var_17    H7   N10  P    OP2   -28.41  30.0  3
 V2S  Var_18    H7   N10  P    O5'    75.76  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
 V2S  chir_01  CA   C    N10  CB   negativ
 V2S  chir_03  C4'  C5'  C3'  O4'  positiv
 V2S  chir_04  C1'  O4'  N9   C2'  negativ
 V2S  chir_05  C2'  O2'  C1'  C3'  negativ
 V2S  chir_06  C3'  O3'  C4'  C2'  positiv
 V2S  chir_07  P    OP2  N10  O5'  both

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
 V2S  plan-1  CB   0.020
 V2S  plan-1  CG   0.020
 V2S  plan-1  CD1  0.020
 V2S  plan-1  CE1  0.020
 V2S  plan-1  CZ   0.020
 V2S  plan-1  CE2  0.020
 V2S  plan-1  CD2  0.020
 V2S  plan-1  H8   0.020
 V2S  plan-1  H9   0.020
 V2S  plan-1  H10  0.020
 V2S  plan-1  H11  0.020
 V2S  plan-1  H12  0.020
 V2S  plan-2  C6   0.020
 V2S  plan-2  C5   0.020
 V2S  plan-2  C4   0.020
 V2S  plan-2  C2   0.020
 V2S  plan-2  C1'  0.020
 V2S  plan-2  N9   0.020
 V2S  plan-2  C8   0.020
 V2S  plan-2  N7   0.020
 V2S  plan-2  N1   0.020
 V2S  plan-2  N3   0.020
 V2S  plan-2  H5   0.020
 V2S  plan-2  H21  0.020
 V2S  plan-2  N6   0.020
 V2S  plan-3  C6   0.020
 V2S  plan-3  H22  0.020
 V2S  plan-3  H23  0.020
 V2S  plan-3  N6   0.020
 V2S  plan-4  C    0.020
 V2S  plan-4  OXT  0.020
 V2S  plan-4  CA   0.020
 V2S  plan-4  O    0.020
 V2S  plan-4  H1   0.020

