# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 05:25:13 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Nc2nc(nc3scnc23)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC
#
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
 0VF  0VF  '4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid'  ligand  60  37  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0VF
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
 0VF  C1   C  C      0   0.642   0.6541  -1.3490  -1.4396
 0VF  N2   N  N      0  -0.534   1.7246  -0.8519  -0.7913
 0VF  N3   N  N      0  -0.511   0.3371  -2.6407  -1.5803
 0VF  C4   C  C      0   0.545   2.5763  -1.6881  -0.2315
 0VF  C5   C  CR5    0  -0.009   1.1999  -3.4599  -1.0028
 0VF  C6   C  CR5    0   0.107   2.3420  -3.0839  -0.3133
 0VF  N7   N  NT     0  -0.503  -0.1680  -0.4496  -1.9987
 0VF  N8   N  N      0  -0.371   3.1060  -4.0912   0.2040
 0VF  S9   S  S2     0   0.189   1.1005  -5.1935  -0.9844
 0VF  N11  N  NH1    0  -0.772   3.6737  -1.2600   0.4222
 0VF  C12  C  CR15   0  -0.229   2.5831  -5.2333  -0.0674
 0VF  C14  C  C      0   0.400  -7.1283   2.0714   3.2168
 0VF  C15  C  C1     0  -0.514   5.4217   0.1059   1.2581
 0VF  C16  C  C      0   0.334   6.0002   1.3239   1.5575
 0VF  C17  C  CH2    0  -0.249  -1.3891  -0.8124  -2.6958
 0VF  C18  C  CR6    0  -0.042  -4.8655   0.7789  -0.2472
 0VF  C19  C  C      0   0.381   4.1541   0.0311   0.6588
 0VF  C20  C  CR6    0  -0.097  -6.3325   1.6164   1.9970
 0VF  C21  C  CH2    0  -0.271   0.0814   0.9825  -1.9891
 0VF  C22  C  CH1    0  -0.140  -2.1215   0.5236  -2.8367
 0VF  C23  C  C      0   0.298   5.3129   2.5181   1.2542
 0VF  O24  O  O      0  -0.491  -4.6083  -0.5510  -2.1973
 0VF  O25  O  O      0  -0.589  -7.9464   1.2553   3.6804
 0VF  C26  C  CH2    0  -0.509  -0.9680   1.5153  -2.9609
 0VF  C27  C  CR16   0  -0.260  -5.8036  -0.0656   0.3421
 0VF  C28  C  CR16   0  -0.283  -4.6797   2.0529   0.2872
 0VF  C29  C  CR16   0  -0.274  -5.4074   2.4631   1.3934
 0VF  C30  C  CR16   0  -0.278  -6.5185   0.3468   1.4542
 0VF  C31  C  C1     0  -0.376   4.0668   2.4324   0.6647
 0VF  O32  O  OC    -1  -0.589  -6.8892   3.2182   3.6384
 0VF  C33  C  C1     0  -0.339   3.4776   1.2031   0.3631
 0VF  O35  O  O2     0  -0.466   5.9530   3.6612   1.5737
 0VF  C36  C  CH3    0  -0.440   7.9562   0.3178   2.4357
 0VF  C37  C  CH3    0  -0.436   5.2932   4.8811   1.3092
 0VF  H1   H  HNH1   0   0.419   4.2586  -2.0034   0.7759
 0VF  H2   H  HCR5   0   0.302   3.0055  -6.1813   0.2349
 0VF  H3   H  HNH1   0   0.407  -2.5233   1.4504  -0.9725
 0VF  H4   H  H      0   0.294   5.9447  -0.8150   1.4841
 0VF  H5   H  HCH2   0   0.242  -1.1755  -1.2343  -3.6833
 0VF  H6   H  HCH2   0   0.259  -1.9640  -1.5505  -2.1384
 0VF  H7   H  HCH2   0   0.239  -0.0422   1.3965  -0.9827
 0VF  H8   H  HCH2   0   0.255   1.0965   1.2156  -2.3105
 0VF  H9   H  HCH1   0   0.279  -2.7626   0.5259  -3.7177
 0VF  H10  H  HCH2   0   0.270  -1.2603   2.5433  -2.7471
 0VF  H11  H  HCH2   0   0.270  -0.5848   1.4849  -3.9815
 0VF  H12  H  HCR6   0   0.252  -5.9688  -1.0542  -0.0659
 0VF  H13  H  HCR6   0   0.250  -3.9876   2.7507  -0.1685
 0VF  H14  H  HCR6   0   0.250  -5.2591   3.4586   1.7890
 0VF  H15  H  HCR6   0   0.248  -7.2347  -0.3251   1.9078
 0VF  H16  H  H      0   0.281   3.5141   3.3295   0.4198
 0VF  H18  H  H      0   0.302   2.5038   1.1810  -0.0963
 0VF  H19  H  HCH3   0   0.229   7.4381  -0.3319   3.1464
 0VF  H20  H  HCH3   0   0.229   8.1944  -0.2604   1.5388
 0VF  H21  H  HCH3   0   0.262   8.8833   0.6605   2.8882
 0VF  H22  H  HCH3   0   0.226   5.0886   5.0139   0.2430
 0VF  H23  H  HCH3   0   0.226   4.3515   4.9647   1.8592
 0VF  H24  H  HCH3   0   0.258   5.9622   5.6728   1.6376
 0VF  N13  N  NH1    0  -0.649  -2.9220   0.8444  -1.6719
 0VF  C10  C  C      0   0.537  -4.1295   0.2953  -1.4531
 0VF  O34  O  O2     0  -0.464   7.2059   1.4760   2.1318

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
 0VF  C26  C22  single    1.526  0.020  1.526
 0VF  C26  C21  single    1.526  0.020  1.526
 0VF  O24  C10  double    1.224  0.020  1.224
 0VF  C22  N13  single    1.449  0.020  1.449
 0VF  C22  C17  single    1.530  0.020  1.530
 0VF  C28  C29  aromatic  1.386  0.020  1.386
 0VF  C28  C18  aromatic  1.394  0.020  1.394
 0VF  C10  N13  single    1.344  0.020  1.344
 0VF  C10  C18  single    1.493  0.020  1.493
 0VF  C29  C20  aromatic  1.392  0.020  1.392
 0VF  C18  C27  aromatic  1.393  0.020  1.393
 0VF  C21  N7   single    1.454  0.020  1.454
 0VF  C17  N7   single    1.452  0.020  1.452
 0VF  N7   C1   single    1.341  0.020  1.341
 0VF  O25  C14  deloc     1.245  0.020  1.245
 0VF  C20  C14  single    1.526  0.020  1.526
 0VF  C20  C30  aromatic  1.393  0.020  1.393
 0VF  C36  O34  single    1.413  0.020  1.413
 0VF  C27  C30  aromatic  1.385  0.020  1.385
 0VF  C14  O32  deloc     1.245  0.020  1.245
 0VF  C1   N3   aromatic  1.337  0.020  1.337
 0VF  C1   N2   aromatic  1.347  0.020  1.347
 0VF  N3   C5   aromatic  1.323  0.020  1.323
 0VF  O34  C16  single    1.344  0.020  1.344
 0VF  N2   C4   aromatic  1.318  0.020  1.318
 0VF  C16  C15  aromatic  1.381  0.020  1.381
 0VF  C16  C23  aromatic  1.411  0.020  1.411
 0VF  C15  C19  aromatic  1.404  0.020  1.404
 0VF  C5   C6   aromatic  1.386  0.020  1.386
 0VF  C5   S9   aromatic  1.737  0.020  1.737
 0VF  C4   C6   aromatic  1.418  0.020  1.418
 0VF  C4   N11  single    1.347  0.020  1.347
 0VF  O35  C23  single    1.348  0.020  1.348
 0VF  O35  C37  single    1.412  0.020  1.412
 0VF  C23  C31  aromatic  1.381  0.020  1.381
 0VF  C6   N8   aromatic  1.366  0.020  1.366
 0VF  C19  N11  single    1.398  0.020  1.398
 0VF  C19  C33  aromatic  1.385  0.020  1.385
 0VF  S9   C12  aromatic  1.744  0.020  1.744
 0VF  C31  C33  aromatic  1.396  0.020  1.396
 0VF  N8   C12  aromatic  1.285  0.020  1.285
 0VF  N11  H1   single    0.860  0.020  1.020
 0VF  C12  H2   single    0.930  0.020  1.080
 0VF  N13  H3   single    0.860  0.020  1.020
 0VF  C15  H4   single    0.930  0.020  1.080
 0VF  C17  H5   single    0.970  0.020  1.090
 0VF  C17  H6   single    0.970  0.020  1.090
 0VF  C21  H7   single    0.970  0.020  1.090
 0VF  C21  H8   single    0.970  0.020  1.090
 0VF  C22  H9   single    0.970  0.020  1.090
 0VF  C26  H10  single    0.970  0.020  1.090
 0VF  C26  H11  single    0.970  0.020  1.090
 0VF  C27  H12  single    0.930  0.020  1.080
 0VF  C28  H13  single    0.930  0.020  1.080
 0VF  C29  H14  single    0.930  0.020  1.080
 0VF  C30  H15  single    0.930  0.020  1.080
 0VF  C31  H16  single    0.930  0.020  1.080
 0VF  C33  H18  single    0.930  0.020  1.080
 0VF  C36  H19  single    0.970  0.020  1.090
 0VF  C36  H20  single    0.970  0.020  1.090
 0VF  C36  H21  single    0.970  0.020  1.090
 0VF  C37  H22  single    0.970  0.020  1.090
 0VF  C37  H23  single    0.970  0.020  1.090
 0VF  C37  H24  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
 0VF  N7   C1   N3   117.30  3.000
 0VF  N3   C1   N2   126.56  3.000
 0VF  N7   C1   N2   116.14  3.000
 0VF  C4   N2   C1   118.94  3.000
 0VF  C5   N3   C1   113.43  3.000
 0VF  N11  C4   C6   118.39  3.000
 0VF  N11  C4   N2   122.06  3.000
 0VF  C6   C4   N2   119.55  3.000
 0VF  S9   C5   C6   108.22  3.000
 0VF  S9   C5   N3   125.85  3.000
 0VF  C6   C5   N3   125.93  3.000
 0VF  N8   C6   C5   116.69  3.000
 0VF  N8   C6   C4   127.71  3.000
 0VF  C5   C6   C4   115.59  3.000
 0VF  C21  N7   C17  113.18  3.000
 0VF  C17  N7   C1   123.25  3.000
 0VF  C21  N7   C1   123.57  3.000
 0VF  C12  N8   C6   110.36  3.000
 0VF  C12  S9   C5    88.84  3.000
 0VF  H1   N11  C19  114.93  3.000
 0VF  H1   N11  C4   114.07  3.000
 0VF  C19  N11  C4   130.97  3.000
 0VF  H2   C12  S9   119.95  3.000
 0VF  H2   C12  N8   124.15  3.000
 0VF  S9   C12  N8   115.89  3.000
 0VF  O32  C14  O25  127.14  3.000
 0VF  O32  C14  C20  116.44  3.000
 0VF  O25  C14  C20  116.42  3.000
 0VF  H4   C15  C19  118.67  3.000
 0VF  H4   C15  C16  120.16  3.000
 0VF  C19  C15  C16  121.18  3.000
 0VF  O34  C16  C23  115.66  3.000
 0VF  C23  C16  C15  119.72  3.000
 0VF  O34  C16  C15  124.62  3.000
 0VF  H6   C17  H5   107.67  3.000
 0VF  H6   C17  C22  112.72  3.000
 0VF  H5   C17  C22  110.29  3.000
 0VF  H6   C17  N7   111.56  3.000
 0VF  H5   C17  N7   111.42  3.000
 0VF  C22  C17  N7   103.21  3.000
 0VF  C28  C18  C27  118.79  3.000
 0VF  C27  C18  C10  118.50  3.000
 0VF  C28  C18  C10  122.68  3.000
 0VF  C33  C19  C15  119.14  3.000
 0VF  C33  C19  N11  125.28  3.000
 0VF  C15  C19  N11  115.58  3.000
 0VF  C30  C20  C29  118.30  3.000
 0VF  C30  C20  C14  120.90  3.000
 0VF  C29  C20  C14  120.80  3.000
 0VF  H8   C21  H7   107.17  3.000
 0VF  H8   C21  C26  112.21  3.000
 0VF  H7   C21  C26  112.06  3.000
 0VF  H8   C21  N7   111.62  3.000
 0VF  H7   C21  N7   111.04  3.000
 0VF  C26  C21  N7   102.81  3.000
 0VF  H9   C22  C26  112.18  3.000
 0VF  H9   C22  C17  110.98  3.000
 0VF  C26  C22  C17  102.31  3.000
 0VF  H9   C22  N13  108.92  3.000
 0VF  C17  C22  N13  112.56  3.000
 0VF  C26  C22  N13  109.82  3.000
 0VF  O35  C23  C31  125.59  3.000
 0VF  C31  C23  C16  118.60  3.000
 0VF  O35  C23  C16  115.81  3.000
 0VF  H11  C26  H10  107.71  3.000
 0VF  H11  C26  C22  108.88  3.000
 0VF  H10  C26  C22  113.22  3.000
 0VF  H11  C26  C21  110.15  3.000
 0VF  H10  C26  C21  112.87  3.000
 0VF  C22  C26  C21  103.94  3.000
 0VF  H12  C27  C30  119.74  3.000
 0VF  H12  C27  C18  119.81  3.000
 0VF  C30  C27  C18  120.45  3.000
 0VF  H13  C28  C29  118.71  3.000
 0VF  H13  C28  C18  120.84  3.000
 0VF  C29  C28  C18  120.43  3.000
 0VF  H14  C29  C28  119.50  3.000
 0VF  H14  C29  C20  119.50  3.000
 0VF  C28  C29  C20  121.00  3.000
 0VF  H15  C30  C27  119.57  3.000
 0VF  H15  C30  C20  119.41  3.000
 0VF  C27  C30  C20  121.02  3.000
 0VF  H16  C31  C33  117.75  3.000
 0VF  H16  C31  C23  120.41  3.000
 0VF  C33  C31  C23  121.84  3.000
 0VF  H18  C33  C31  119.46  3.000
 0VF  H18  C33  C19  121.02  3.000
 0VF  C31  C33  C19  119.52  3.000
 0VF  C37  O35  C23  117.79  3.000
 0VF  H21  C36  H20  108.81  3.000
 0VF  H21  C36  H19  108.72  3.000
 0VF  H20  C36  H19  108.79  3.000
 0VF  H21  C36  O34  106.50  3.000
 0VF  H20  C36  O34  111.88  3.000
 0VF  H19  C36  O34  112.04  3.000
 0VF  H24  C37  H23  108.80  3.000
 0VF  H24  C37  H22  108.73  3.000
 0VF  H23  C37  H22  108.65  3.000
 0VF  H24  C37  O35  106.56  3.000
 0VF  H23  C37  O35  111.98  3.000
 0VF  H22  C37  O35  112.02  3.000
 0VF  H3   N13  C22  118.19  3.000
 0VF  H3   N13  C10  119.21  3.000
 0VF  C22  N13  C10  122.44  3.000
 0VF  O24  C10  C18  121.46  3.000
 0VF  C18  C10  N13  116.22  3.000
 0VF  O24  C10  N13  122.32  3.000
 0VF  C36  O34  C16  118.39  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
 0VF  CONST_01  C6   C5   N3   C1      0.00   0.0  0
 0VF  CONST_02  S9   C5   N3   C1    180.00   0.0  0
 0VF  CONST_03  C6   C4   N2   C1      0.00   0.0  0
 0VF  CONST_04  C5   N3   C1   N2      0.00   0.0  0
 0VF  CONST_05  C5   C6   C4   N2      0.00   0.0  0
 0VF  CONST_06  N8   C6   C4   N2    180.00   0.0  0
 0VF  CONST_07  C4   N2   C1   N3      0.00   0.0  0
 0VF  CONST_08  C4   C6   C5   N3      0.00   0.0  0
 0VF  CONST_09  N8   C6   C5   N3    180.00   0.0  0
 0VF  CONST_10  C12  S9   C5   N3    180.00   0.0  0
 0VF  CONST_11  S9   C5   C6   C4    180.00   0.0  0
 0VF  CONST_12  C12  N8   C6   C4    180.00   0.0  0
 0VF  CONST_13  C12  N8   C6   C5      0.00   0.0  0
 0VF  CONST_14  N8   C12  S9   C5      0.00   0.0  0
 0VF  CONST_15  C12  S9   C5   C6      0.00   0.0  0
 0VF  CONST_16  S9   C12  N8   C6      0.00   0.0  0
 0VF  CONST_17  S9   C5   C6   N8      0.00   0.0  0
 0VF  CONST_18  C31  C23  C16  C15     0.00   0.0  0
 0VF  CONST_19  C31  C33  C19  C15     0.00   0.0  0
 0VF  CONST_20  C33  C19  C15  C16     0.00   0.0  0
 0VF  CONST_21  C33  C31  C23  C16     0.00   0.0  0
 0VF  CONST_22  C20  C29  C28  C18     0.00   0.0  0
 0VF  CONST_23  C20  C30  C27  C18     0.00   0.0  0
 0VF  CONST_24  C23  C16  C15  C19     0.00   0.0  0
 0VF  CONST_25  C23  C31  C33  C19     0.00   0.0  0
 0VF  CONST_26  C29  C28  C18  C27     0.00   0.0  0
 0VF  CONST_27  C29  C20  C30  C27     0.00   0.0  0
 0VF  CONST_28  C30  C20  C29  C28     0.00   0.0  0
 0VF  CONST_29  C30  C27  C18  C28     0.00   0.0  0
 0VF  CONST_30  N7   C1   N2   C4    180.00   0.0  0
 0VF  CONST_31  N7   C1   N3   C5    180.00   0.0  0
 0VF  CONST_32  N11  C4   N2   C1    180.00   0.0  0
 0VF  CONST_33  N11  C4   C6   C5    180.00   0.0  0
 0VF  CONST_34  N11  C4   C6   N8      0.00   0.0  0
 0VF  CONST_35  C29  C28  C18  C10   180.00   0.0  0
 0VF  CONST_36  C30  C27  C18  C10   180.00   0.0  0
 0VF  CONST_37  C16  C15  C19  N11   180.00   0.0  0
 0VF  CONST_38  C31  C33  C19  N11   180.00   0.0  0
 0VF  CONST_39  C28  C29  C20  C14   180.00   0.0  0
 0VF  CONST_40  C27  C30  C20  C14   180.00   0.0  0
 0VF  CONST_41  O35  C23  C16  C15   180.00   0.0  0
 0VF  CONST_42  O34  C16  C15  C19   180.00   0.0  0
 0VF  CONST_43  O34  C16  C23  C31   180.00   0.0  0
 0VF  CONST_44  O35  C23  C31  C33   180.00   0.0  0
 0VF  CONST_45  H2   C12  S9   C5    180.00   0.0  0
 0VF  CONST_46  H18  C33  C19  C15   180.00   0.0  0
 0VF  CONST_47  H16  C31  C23  C16   180.00   0.0  0
 0VF  CONST_48  H14  C29  C28  C18   180.00   0.0  0
 0VF  CONST_49  H15  C30  C27  C18   180.00   0.0  0
 0VF  CONST_50  H13  C28  C29  C20   180.00   0.0  0
 0VF  CONST_51  H12  C27  C30  C20   180.00   0.0  0
 0VF  CONST_52  H4   C15  C16  C23   180.00   0.0  0
 0VF  CONST_53  C22  N13  C10  C18   180.00   0.0  0
 0VF  CONST_54  O24  C10  N13  C22     0.00   0.0  0
 0VF  CONST_55  H3   N13  C10  C18     0.00   0.0  0
 0VF  Var_01    C26  C21  N7   C1    169.44  30.0  1
 0VF  Var_02    C22  C17  N7   C1    166.72  30.0  1
 0VF  Var_03    C21  N7   C1   N2      3.15  30.0  1
 0VF  Var_04    C22  C26  C21  N7     29.62  30.0  1
 0VF  Var_05    C19  N11  C4   N2     -0.00  30.0  2
 0VF  Var_06    C15  C19  N11  C4   -173.25  30.0  2
 0VF  Var_07    C28  C18  C10  N13    27.61  30.0  2
 0VF  Var_08    C29  C20  C14  O25   179.06  30.0  2
 0VF  Var_09    H19  C36  O34  C16   -61.19  30.0  3
 0VF  Var_10    H22  C37  O35  C23   -61.48  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
 0VF  chir_01  C22  C26  N13  C17  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
 0VF  plan-1  N11  0.020
 0VF  plan-1  C15  0.020
 0VF  plan-1  C16  0.020
 0VF  plan-1  C19  0.020
 0VF  plan-1  C23  0.020
 0VF  plan-1  C31  0.020
 0VF  plan-1  C33  0.020
 0VF  plan-1  O35  0.020
 0VF  plan-1  H4   0.020
 0VF  plan-1  H16  0.020
 0VF  plan-1  H18  0.020
 0VF  plan-1  O34  0.020
 0VF  plan-2  C14  0.020
 0VF  plan-2  C18  0.020
 0VF  plan-2  C20  0.020
 0VF  plan-2  C27  0.020
 0VF  plan-2  C28  0.020
 0VF  plan-2  C29  0.020
 0VF  plan-2  C30  0.020
 0VF  plan-2  H12  0.020
 0VF  plan-2  H13  0.020
 0VF  plan-2  H14  0.020
 0VF  plan-2  H15  0.020
 0VF  plan-2  C10  0.020
 0VF  plan-3  C1   0.020
 0VF  plan-3  N2   0.020
 0VF  plan-3  N3   0.020
 0VF  plan-3  C4   0.020
 0VF  plan-3  C5   0.020
 0VF  plan-3  C6   0.020
 0VF  plan-3  N7   0.020
 0VF  plan-3  N8   0.020
 0VF  plan-3  S9   0.020
 0VF  plan-3  N11  0.020
 0VF  plan-3  C12  0.020
 0VF  plan-3  H2   0.020
 0VF  plan-4  C18  0.020
 0VF  plan-4  C22  0.020
 0VF  plan-4  O24  0.020
 0VF  plan-4  H3   0.020
 0VF  plan-4  N13  0.020
 0VF  plan-4  C10  0.020
 0VF  plan-5  C14  0.020
 0VF  plan-5  C20  0.020
 0VF  plan-5  O25  0.020
 0VF  plan-5  O32  0.020

