# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 21:22:51 2021
#   Inital geometry file: a 161 line input string
#   Ligand name: 9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]2O[C@@H]([C@@H](O)[C@H]2O)n3cnc4c(N)ncnc34)C(O)=O
#
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
 P0V  P0V  9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine  ligand  66  38  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P0V
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
 P0V  C28   C  CR16  0  -0.332   6.3759   1.9032   -8.0614
 P0V  C29   C  CR6   0  -0.026   6.8339   3.1279   -7.5900
 P0V  C30   C  CR16  0  -0.269   6.9168   3.3451   -6.2166
 P0V  C27   C  CR6   0  -0.104   5.9908   0.8982   -7.1724
 P0V  C26   C  CSP   0   0.176   5.5331  -0.3625   -7.6562
 P0V  C14   C  CH1   0  -0.022  -1.1771  -3.3307   -7.8014
 P0V  C15   C  CH2   0  -0.355   2.4397  -3.7737   -8.7149
 P0V  C13   C  CH1   0  -0.069   0.2242  -3.6937   -7.3148
 P0V  C12   C  CH1   0   0.069   1.0257  -3.2421   -8.5338
 P0V  C6    C  CR6   0   0.458  -2.9518  -0.0800  -11.8075
 P0V  C4    C  CR16  0   0.041  -1.2172   0.4528  -10.3945
 P0V  N3    N  N     0  -0.455  -1.0094  -0.7537   -9.8975
 P0V  C2    C  CR56  0   0.489  -1.8467  -1.6525  -10.4136
 P0V  C1    C  CR56  0  -0.004  -2.8343  -1.4074  -11.3550
 P0V  N9    N  NR5   0  -0.540  -1.9317  -2.9919  -10.1523
 P0V  C8    C  CR15  0   0.113  -2.9399  -3.4705  -10.9424
 P0V  C10   C  CH1   0   0.212  -1.1049  -3.7785   -9.2665
 P0V  C18   C  CH2   0  -0.298   3.5663  -3.8154   -6.5684
 P0V  C20   C  CH1   0  -0.226   4.2501  -3.6492   -4.1399
 P0V  C24   C  CH2   0  -0.484   4.6408  -2.7452   -8.4558
 P0V  C25   C  CSP   0   0.066   5.1298  -1.4391   -8.0157
 P0V  C31   C  CR16  0  -0.238   6.5207   2.3567   -5.3288
 P0V  C32   C  CR16  0  -0.302   6.0620   1.1362   -5.7974
 P0V  C33   C  C     0   0.486   7.2867   4.2204   -8.5095
 P0V  C36   C  C     0   0.580   4.8540  -2.7247   -3.0946
 P0V  N16   N  NT    0  -0.423   3.3782  -3.1079   -7.8248
 P0V  N21   N  NH2   0  -0.805   4.9419  -4.9315   -4.1158
 P0V  N34   N  NH2   0  -0.812   6.7827   4.1996   -9.7514
 P0V  N5    N  N     0  -0.474  -2.1163   0.8319  -11.2990
 P0V  N7    N  N     0  -0.455  -3.5094  -2.5585  -11.6713
 P0V  O11   O  O2    0  -0.501   0.2361  -3.6852   -9.6436
 P0V  O22   O  OH1   0  -0.666   0.2517  -5.0824   -7.1106
 P0V  O23   O  OH1   0  -0.656  -2.2493  -3.9604   -7.1756
 P0V  O35   O  O     0  -0.479   8.0774   5.0720   -8.1274
 P0V  O37   O  OH1   0  -0.594   5.0767  -3.3547   -1.9486
 P0V  O38   O  O     0  -0.436   5.0753  -1.5499   -3.2490
 P0V  H281  H  HCR6  0   0.264   6.3304   1.6947   -9.1224
 P0V  H301  H  HCR6  0   0.268   7.2842   4.2905   -5.8416
 P0V  H192  H  HCH2  0   0.243   5.3735  -2.8906   -5.8017
 P0V  H191  H  HCH2  0   0.247   3.8876  -2.0118   -5.4744
 P0V  H141  H  HCH1  0   0.257  -1.2637  -2.2377   -7.7583
 P0V  H152  H  HCH2  0   0.221   2.4701  -4.8694   -8.6188
 P0V  H151  H  HCH2  0   0.265   2.7202  -3.5632   -9.7484
 P0V  H131  H  HCH1  0   0.253   0.5059  -3.1325   -6.4151
 P0V  H121  H  HCH1  0   0.229   1.0768  -2.1463   -8.5309
 P0V  H41   H  HCR6  0   0.252  -0.5709   1.2404  -10.0218
 P0V  H81   H  HCR5  0   0.300  -3.2064  -4.5173  -10.9286
 P0V  H101  H  HCH1  0   0.265  -1.4619  -4.8096   -9.3643
 P0V  H182  H  HCH2  0   0.223   2.5826  -4.0421   -6.1480
 P0V  H181  H  HCH2  0   0.214   4.0623  -4.7834   -6.7482
 P0V  H201  H  HCH1  0   0.257   3.1832  -3.7337   -3.8649
 P0V  H242  H  HCH2  0   0.282   4.5045  -2.7003   -9.5377
 P0V  H241  H  HCH2  0   0.256   5.4225  -3.5007   -8.2855
 P0V  H311  H  HCR6  0   0.268   6.5752   2.5365   -4.2634
 P0V  H321  H  HCR6  0   0.270   5.7621   0.3609   -5.1037
 P0V  H172  H  HNH2  0   0.404  -3.8774   1.2417  -13.0484
 P0V  H171  H  HNH2  0   0.411  -4.4713  -0.3756  -13.1399
 P0V  H211  H  HNH2  0   0.358   4.7853  -5.3969   -3.2313
 P0V  H212  H  HNH2  0   0.358   4.5321  -5.5425   -4.8105
 P0V  H341  H  HNH2  0   0.407   7.0529   4.9115  -10.4103
 P0V  H342  H  HNH2  0   0.415   6.0350   3.5870  -10.0267
 P0V  H221  H  HOH1  0   0.454   1.1378  -5.3543   -6.8538
 P0V  H231  H  HOH1  0   0.463  -2.4179  -3.5200   -6.3370
 P0V  H3    H  HOH1  0   0.483   5.4367  -2.7370   -1.2946
 P0V  N17   N  NH2   0  -0.817  -3.8592   0.2952  -12.7101
 P0V  C19   C  CH2   0  -0.436   4.3245  -3.0093   -5.5210

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
 P0V  N17  C6    single    1.334  0.020  1.334
 P0V  N7   C8    aromatic  1.299  0.020  1.299
 P0V  N7   C1    aromatic  1.371  0.020  1.371
 P0V  C8   N9    aromatic  1.367  0.020  1.367
 P0V  C1   C6    aromatic  1.407  0.020  1.407
 P0V  C1   C2    aromatic  1.386  0.020  1.386
 P0V  C6   N5    aromatic  1.337  0.020  1.337
 P0V  N9   C2    aromatic  1.367  0.020  1.367
 P0V  N9   C10   single    1.445  0.020  1.445
 P0V  N5   C4    aromatic  1.331  0.020  1.331
 P0V  C2   N3    aromatic  1.332  0.020  1.332
 P0V  C10  C14   single    1.534  0.020  1.534
 P0V  C10  O11   single    1.396  0.020  1.396
 P0V  O23  C14   single    1.392  0.020  1.392
 P0V  O35  C33   double    1.223  0.020  1.223
 P0V  C4   N3    aromatic  1.321  0.020  1.321
 P0V  C14  C13   single    1.527  0.020  1.527
 P0V  O11  C12   single    1.432  0.020  1.432
 P0V  C33  N34   single    1.341  0.020  1.341
 P0V  C33  C29   single    1.498  0.020  1.498
 P0V  C15  C12   single    1.521  0.020  1.521
 P0V  C15  N16   single    1.455  0.020  1.455
 P0V  O22  C13   single    1.404  0.020  1.404
 P0V  C28  C29   aromatic  1.390  0.020  1.390
 P0V  C28  C27   aromatic  1.396  0.020  1.396
 P0V  C13  C12   single    1.527  0.020  1.527
 P0V  C29  C30   aromatic  1.393  0.020  1.393
 P0V  C24  C25   single    1.462  0.020  1.462
 P0V  C24  N16   single    1.457  0.020  1.457
 P0V  C25  C26   triple    1.205  0.020  1.205
 P0V  C26  C27   single    1.426  0.020  1.426
 P0V  N16  C18   single    1.454  0.020  1.454
 P0V  C27  C32   aromatic  1.397  0.020  1.397
 P0V  C30  C31   aromatic  1.386  0.020  1.386
 P0V  C32  C31   aromatic  1.386  0.020  1.386
 P0V  C18  C19   single    1.524  0.020  1.524
 P0V  C19  C20   single    1.524  0.020  1.524
 P0V  C20  N21   single    1.457  0.020  1.457
 P0V  C20  C36   single    1.521  0.020  1.521
 P0V  O38  C36   double    1.205  0.020  1.205
 P0V  C36  O37   single    1.327  0.020  1.327
 P0V  C28  H281  single    0.930  0.020  1.080
 P0V  C30  H301  single    0.930  0.020  1.080
 P0V  C19  H192  single    0.970  0.020  1.090
 P0V  C19  H191  single    0.970  0.020  1.090
 P0V  C14  H141  single    0.970  0.020  1.090
 P0V  C15  H152  single    0.970  0.020  1.090
 P0V  C15  H151  single    0.970  0.020  1.090
 P0V  C13  H131  single    0.970  0.020  1.090
 P0V  C12  H121  single    0.970  0.020  1.090
 P0V  C4   H41   single    0.930  0.020  1.080
 P0V  C8   H81   single    0.930  0.020  1.080
 P0V  C10  H101  single    0.970  0.020  1.090
 P0V  C18  H182  single    0.970  0.020  1.090
 P0V  C18  H181  single    0.970  0.020  1.090
 P0V  C20  H201  single    0.970  0.020  1.090
 P0V  C24  H242  single    0.970  0.020  1.090
 P0V  C24  H241  single    0.970  0.020  1.090
 P0V  C31  H311  single    0.930  0.020  1.080
 P0V  C32  H321  single    0.930  0.020  1.080
 P0V  N17  H172  single    0.860  0.020  1.020
 P0V  N17  H171  single    0.860  0.020  1.020
 P0V  N21  H211  single    0.890  0.020  1.040
 P0V  N21  H212  single    0.890  0.020  1.040
 P0V  N34  H341  single    0.860  0.020  1.020
 P0V  N34  H342  single    0.860  0.020  1.020
 P0V  O22  H221  single    0.850  0.020  0.980
 P0V  O23  H231  single    0.850  0.020  0.980
 P0V  O37  H3    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
 P0V  H281  C28  C27   118.30  3.000
 P0V  H281  C28  C29   121.07  3.000
 P0V  C27   C28  C29   120.62  3.000
 P0V  C33   C29  C30   118.26  3.000
 P0V  C30   C29  C28   119.43  3.000
 P0V  C33   C29  C28   122.28  3.000
 P0V  H301  C30  C31   119.89  3.000
 P0V  H301  C30  C29   119.89  3.000
 P0V  C31   C30  C29   120.22  3.000
 P0V  C32   C27  C26   120.06  3.000
 P0V  C32   C27  C28   119.34  3.000
 P0V  C26   C27  C28   120.60  3.000
 P0V  C25   C26  C27   180.00  3.000
 P0V  H141  C14  O23   111.85  3.000
 P0V  H141  C14  C10   109.39  3.000
 P0V  O23   C14  C10   109.49  3.000
 P0V  H141  C14  C13   107.26  3.000
 P0V  O23   C14  C13   117.13  3.000
 P0V  C10   C14  C13   101.05  3.000
 P0V  H151  C15  H152  105.53  3.000
 P0V  H151  C15  N16   108.98  3.000
 P0V  H152  C15  N16   112.61  3.000
 P0V  H151  C15  C12   106.51  3.000
 P0V  H152  C15  C12   111.30  3.000
 P0V  N16   C15  C12   111.52  3.000
 P0V  H131  C13  O22   112.44  3.000
 P0V  H131  C13  C12   111.62  3.000
 P0V  O22   C13  C12   113.48  3.000
 P0V  H131  C13  C14   112.04  3.000
 P0V  C12   C13  C14    99.03  3.000
 P0V  O22   C13  C14   107.42  3.000
 P0V  H121  C12  O11   109.68  3.000
 P0V  H121  C12  C13   108.53  3.000
 P0V  O11   C12  C13   103.74  3.000
 P0V  H121  C12  C15   107.82  3.000
 P0V  C13   C12  C15   118.65  3.000
 P0V  O11   C12  C15   108.18  3.000
 P0V  N5    C6   N17   119.38  3.000
 P0V  N5    C6   C1    117.95  3.000
 P0V  N17   C6   C1    122.67  3.000
 P0V  H41   C4   N5    115.42  3.000
 P0V  H41   C4   N3    116.11  3.000
 P0V  N5    C4   N3    128.47  3.000
 P0V  C2    N3   C4    111.81  3.000
 P0V  N9    C2   C1    105.00  3.000
 P0V  N9    C2   N3    128.74  3.000
 P0V  C1    C2   N3    126.26  3.000
 P0V  N7    C1   C2    111.03  3.000
 P0V  C2    C1   C6    116.40  3.000
 P0V  N7    C1   C6    132.57  3.000
 P0V  C10   N9   C8    125.86  3.000
 P0V  C10   N9   C2    127.95  3.000
 P0V  C8    N9   C2    106.15  3.000
 P0V  H81   C8   N7    125.41  3.000
 P0V  H81   C8   N9    120.91  3.000
 P0V  N7    C8   N9    113.69  3.000
 P0V  H101  C10  O11   110.59  3.000
 P0V  H101  C10  N9    105.74  3.000
 P0V  O11   C10  N9    110.35  3.000
 P0V  H101  C10  C14   110.16  3.000
 P0V  O11   C10  C14   106.48  3.000
 P0V  N9    C10  C14   113.57  3.000
 P0V  H181  C18  H182  106.59  3.000
 P0V  H181  C18  N16   110.15  3.000
 P0V  H182  C18  N16   108.46  3.000
 P0V  H181  C18  C19   110.65  3.000
 P0V  H182  C18  C19   107.04  3.000
 P0V  N16   C18  C19   113.63  3.000
 P0V  H201  C20  N21   112.76  3.000
 P0V  H201  C20  C36   105.01  3.000
 P0V  N21   C20  C36   109.58  3.000
 P0V  H201  C20  C19   107.75  3.000
 P0V  C36   C20  C19   110.39  3.000
 P0V  N21   C20  C19   111.18  3.000
 P0V  H241  C24  H242  105.69  3.000
 P0V  H241  C24  N16   112.18  3.000
 P0V  H242  C24  N16   109.35  3.000
 P0V  H241  C24  C25   109.21  3.000
 P0V  H242  C24  C25   107.66  3.000
 P0V  N16   C24  C25   112.44  3.000
 P0V  C24   C25  C26   180.00  3.000
 P0V  H311  C31  C32   119.75  3.000
 P0V  H311  C31  C30   119.85  3.000
 P0V  C32   C31  C30   120.40  3.000
 P0V  H321  C32  C31   120.38  3.000
 P0V  H321  C32  C27   119.63  3.000
 P0V  C31   C32  C27   119.98  3.000
 P0V  O35   C33  N34   122.91  3.000
 P0V  N34   C33  C29   116.34  3.000
 P0V  O35   C33  C29   120.76  3.000
 P0V  O38   C36  O37   122.87  3.000
 P0V  O37   C36  C20   111.83  3.000
 P0V  O38   C36  C20   125.26  3.000
 P0V  C24   N16  C18   112.53  3.000
 P0V  C18   N16  C15   112.92  3.000
 P0V  C24   N16  C15   114.08  3.000
 P0V  H212  N21  H211  105.06  3.000
 P0V  H212  N21  C20   109.13  3.000
 P0V  H211  N21  C20   110.23  3.000
 P0V  H342  N34  H341  116.83  3.000
 P0V  H342  N34  C33   122.89  3.000
 P0V  H341  N34  C33   119.62  3.000
 P0V  C4    N5   C6    119.11  3.000
 P0V  C8    N7   C1    104.13  3.000
 P0V  C10   O11  C12   109.93  3.000
 P0V  H221  O22  C13   109.66  3.000
 P0V  H231  O23  C14   108.65  3.000
 P0V  H3    O37  C36   110.04  3.000
 P0V  H171  N17  H172  118.27  3.000
 P0V  H171  N17  C6    121.08  3.000
 P0V  H172  N17  C6    120.33  3.000
 P0V  H191  C19  H192  107.24  3.000
 P0V  H191  C19  C20   109.02  3.000
 P0V  H192  C19  C20   108.99  3.000
 P0V  H191  C19  C18   108.31  3.000
 P0V  H192  C19  C18   111.02  3.000
 P0V  C20   C19  C18   112.12  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
 P0V  CONST_01  C31   C30  C29  C28     0.00   0.0  0
 P0V  CONST_02  C31   C32  C27  C28     0.00   0.0  0
 P0V  CONST_03  C32   C27  C28  C29     0.00   0.0  0
 P0V  CONST_04  C32   C31  C30  C29     0.00   0.0  0
 P0V  CONST_05  C27   C28  C29  C30     0.00   0.0  0
 P0V  CONST_06  C27   C32  C31  C30     0.00   0.0  0
 P0V  CONST_07  C8    N7   C1   C6    180.00   0.0  0
 P0V  CONST_08  N9    C2   C1   C6    180.00   0.0  0
 P0V  CONST_09  N3    C2   C1   C6      0.00   0.0  0
 P0V  CONST_10  N3    C4   N5   C6      0.00   0.0  0
 P0V  CONST_11  C1    C6   N5   C4      0.00   0.0  0
 P0V  CONST_12  C1    C2   N3   C4      0.00   0.0  0
 P0V  CONST_13  N9    C2   N3   C4    180.00   0.0  0
 P0V  CONST_14  N7    C1   C2   N3    180.00   0.0  0
 P0V  CONST_15  C8    N9   C2   N3    180.00   0.0  0
 P0V  CONST_16  C8    N7   C1   C2      0.00   0.0  0
 P0V  CONST_17  N5    C6   C1   C2      0.00   0.0  0
 P0V  CONST_18  N7    C8   N9   C2      0.00   0.0  0
 P0V  CONST_19  N5    C4   N3   C2      0.00   0.0  0
 P0V  CONST_20  N9    C8   N7   C1      0.00   0.0  0
 P0V  CONST_21  C8    N9   C2   C1      0.00   0.0  0
 P0V  CONST_22  N7    C1   C2   N9      0.00   0.0  0
 P0V  CONST_23  N7    C1   C6   N5    180.00   0.0  0
 P0V  CONST_24  C10   N9   C2   N3      0.00   0.0  0
 P0V  CONST_25  C10   N9   C2   C1    180.00   0.0  0
 P0V  CONST_26  N7    C8   N9   C10   180.00   0.0  0
 P0V  CONST_27  C26   C27  C28  C29   180.00   0.0  0
 P0V  CONST_28  C33   C29  C28  C27   180.00   0.0  0
 P0V  CONST_29  C31   C32  C27  C26   180.00   0.0  0
 P0V  CONST_30  N17   C6   N5   C4    180.00   0.0  0
 P0V  CONST_31  N17   C6   C1   C2    180.00   0.0  0
 P0V  CONST_32  C33   C29  C30  C31   180.00   0.0  0
 P0V  CONST_33  N7    C1   C6   N17     0.00   0.0  0
 P0V  CONST_34  H301  C30  C29  C28   180.00   0.0  0
 P0V  CONST_35  H321  C32  C27  C28   180.00   0.0  0
 P0V  CONST_36  H311  C31  C30  C29   180.00   0.0  0
 P0V  CONST_37  H281  C28  C29  C30   180.00   0.0  0
 P0V  CONST_38  H41   C4   N5   C6    180.00   0.0  0
 P0V  CONST_39  H81   C8   N9   C2    180.00   0.0  0
 P0V  CONST_40  H172  N17  C6   C1    180.00   0.0  0
 P0V  CONST_41  H171  N17  C6   C1      0.00   0.0  0
 P0V  CONST_42  H341  N34  C33  C29   180.00   0.0  0
 P0V  CONST_43  H342  N34  C33  C29     0.00   0.0  0
 P0V  CONST_44  H3    O37  C36  C20   180.00   0.0  0
 P0V  Var_01    O35   C33  C29  C28  -155.14  30.0  2
 P0V  Var_02    C24   N16  C15  C12  -136.89  30.0  3
 P0V  Var_03    N16   C24  C25  C26  -134.12  30.0  2
 P0V  Var_04    C15   N16  C18  C19  -168.75  30.0  2
 P0V  Var_05    C25   C24  N16  C15   140.68  30.0  2
 P0V  Var_06    N16   C18  C19  C20   167.97  30.0  1

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
 P0V  chir_01  C14  C10  O23  C13  negativ
 P0V  chir_02  C13  O22  C12  C14  negativ
 P0V  chir_03  C12  O11  C13  C15  negativ
 P0V  chir_04  C10  O11  N9   C14  positiv
 P0V  chir_05  C20  N21  C19  C36  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
 P0V  plan-1  C28   0.020
 P0V  plan-1  C29   0.020
 P0V  plan-1  C30   0.020
 P0V  plan-1  C27   0.020
 P0V  plan-1  C26   0.020
 P0V  plan-1  C25   0.020
 P0V  plan-1  C31   0.020
 P0V  plan-1  C32   0.020
 P0V  plan-1  C33   0.020
 P0V  plan-1  H281  0.020
 P0V  plan-1  H301  0.020
 P0V  plan-1  H311  0.020
 P0V  plan-1  H321  0.020
 P0V  plan-2  C6    0.020
 P0V  plan-2  C4    0.020
 P0V  plan-2  N3    0.020
 P0V  plan-2  C2    0.020
 P0V  plan-2  C1    0.020
 P0V  plan-2  N9    0.020
 P0V  plan-2  C8    0.020
 P0V  plan-2  C10   0.020
 P0V  plan-2  N5    0.020
 P0V  plan-2  N7    0.020
 P0V  plan-2  H41   0.020
 P0V  plan-2  H81   0.020
 P0V  plan-2  N17   0.020
 P0V  plan-3  C6    0.020
 P0V  plan-3  H172  0.020
 P0V  plan-3  H171  0.020
 P0V  plan-3  N17   0.020
 P0V  plan-4  C29   0.020
 P0V  plan-4  C33   0.020
 P0V  plan-4  N34   0.020
 P0V  plan-4  O35   0.020
 P0V  plan-4  H341  0.020
 P0V  plan-4  H342  0.020
 P0V  plan-5  C20   0.020
 P0V  plan-5  C36   0.020
 P0V  plan-5  O37   0.020
 P0V  plan-5  O38   0.020
 P0V  plan-5  H3    0.020

