# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:35:48 2022
#   Inital geometry file: a 154 line input string
#   Ligand name: (4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCC(CC1)N2CCCC2)c3ccc(Nc4nccc(n4)c5sc6ccccc6c5)cc3
#
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
 V17  V17  (4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone  ligand  64  35  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V17
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
 V17  C4   C  CR16  0  -0.029  10.0374  -20.4164  -10.6295
 V17  C14  C  CR16  0  -0.339   9.4959  -17.6984   -3.8242
 V17  C5   C  C     0  -0.470  11.1207  -19.3119  -10.6157
 V17  C6   C  C     0  -0.299  10.7374  -18.0876   -9.7976
 V17  C11  C  CR16  0  -0.256  10.9329  -19.2633   -5.5779
 V17  C7   C  C     0  -0.267   9.5673  -19.6719   -8.2907
 V17  C8   C  C     0  -0.514   8.9470  -20.0647   -9.6210
 V17  C10  C  CR6   0  -0.069  10.3654  -18.0819   -6.0404
 V17  C12  C  CR16  0  -0.301  10.7948  -19.6729   -4.2619
 V17  C13  C  CR6   0   0.362  10.0555  -18.8983   -3.3650
 V17  N1   N  NR6   0  -0.459  10.3821  -18.4652   -8.4377
 V17  N2   N  NH1   0  -0.774   9.8545  -19.2101   -2.0280
 V17  C3   C  CH2   0  -0.341  10.4900  -21.2373  -12.8576
 V17  N3   N  N     0  -0.456   9.8097  -20.2648   -0.0191
 V17  O    O  O     0  -0.489  10.9739  -16.4405   -7.6181
 V17  N    N  NT    0  -0.426   9.5110  -20.5851  -11.9876
 V17  C2   C  CH2   0  -0.336   8.3773  -21.4984  -12.0955
 V17  C1   C  CH2   0  -0.465   8.9524  -22.9243  -12.0317
 V17  C    C  CH2   0  -0.466  10.3788  -22.7543  -12.5901
 V17  C15  C  CR16  0  -0.269   9.6631  -17.2917   -5.1330
 V17  C16  C  CR6   0   0.604  10.0988  -20.3495   -1.3222
 V17  N4   N  N     0  -0.520  10.5725  -21.4234   -1.9370
 V17  C19  C  CR6   0   0.399  10.7869  -22.5131   -1.2024
 V17  C18  C  CR16  0  -0.404  10.5301  -22.5289    0.1630
 V17  C17  C  CR16  0  -0.015  10.0315  -21.3521    0.6976
 V17  C20  C  CR5   0  -0.231  11.2922  -23.6703   -1.9263
 V17  S    S  S2    0   0.240  11.5086  -23.5333   -3.6491
 V17  C27  C  CR56  0  -0.216  12.0661  -25.1692   -3.7416
 V17  C22  C  CR56  0   0.243  12.0797  -25.7831   -2.4755
 V17  C21  C  CR15  0  -0.291  11.6297  -24.8967   -1.4508
 V17  C26  C  CR16  0  -0.280  12.4610  -25.8556   -4.8879
 V17  C25  C  CR16  0  -0.262  12.8717  -27.1675   -4.7529
 V17  C24  C  CR16  0  -0.254  12.8919  -27.7941   -3.4985
 V17  C23  C  CR16  0  -0.312  12.5015  -27.1144   -2.3648
 V17  H1   H  HCR6  0   0.213  10.5045  -21.3445  -10.2608
 V17  H3   H  H     0   0.237  12.0631  -19.7126  -10.2372
 V17  H4   H  H     0   0.248  11.3168  -18.9678  -11.6321
 V17  H5   H  H     0   0.258  11.5799  -17.4000   -9.7623
 V17  H6   H  H     0   0.235   9.9124  -17.5504  -10.2775
 V17  H7   H  HCR6  0   0.263  11.5214  -19.8811   -6.2446
 V17  H8   H  H     0   0.261   8.7799  -19.4946   -7.5585
 V17  H9   H  H     0   0.234  10.1639  -20.5124   -7.9235
 V17  H10  H  H     0   0.240   8.3124  -19.2601  -10.0026
 V17  H11  H  H     0   0.262   8.2974  -20.9199   -9.4297
 V17  H12  H  HCR6  0   0.291  11.2630  -20.5884   -3.9428
 V17  H13  H  HNH1  0   0.412   9.4264  -18.4851   -1.4713
 V17  H14  H  HCH2  0   0.245  11.4961  -20.8481  -12.7007
 V17  H15  H  HCH2  0   0.233  10.2248  -21.0244  -13.8970
 V17  H17  H  HCH2  0   0.234   7.9144  -21.3343  -13.0732
 V17  H18  H  HCH2  0   0.244   7.6086  -21.2986  -11.3516
 V17  H19  H  HCH2  0   0.234   8.3526  -23.6288  -12.6083
 V17  H20  H  HCH2  0   0.228   8.9737  -23.2889  -11.0032
 V17  H21  H  HCH2  0   0.235  10.5445  -23.3306  -13.5004
 V17  H22  H  HCH2  0   0.230  11.1262  -23.0804  -11.8658
 V17  H23  H  HCR6  0   0.259   9.2247  -16.3547   -5.4523
 V17  H24  H  HCR6  0   0.277  10.6969  -23.3967    0.7828
 V17  H25  H  HCR6  0   0.280   9.8003  -21.2886    1.7551
 V17  H26  H  HCR5  0   0.273  11.5678  -25.1807   -0.4090
 V17  H27  H  HCR6  0   0.270  12.4461  -25.3768   -5.8584
 V17  H28  H  HCR6  0   0.264  13.1819  -27.7198   -5.6301
 V17  H29  H  HCR6  0   0.260  13.2173  -28.8232   -3.4237
 V17  H30  H  HCR6  0   0.260  12.5165  -27.5984   -1.3964
 V17  C9   C  C     0   0.510  10.5908  -17.5903   -7.4315
 V17  H2   H  HCR6  0   0.271   8.9258  -17.0782   -3.1424

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
 V17  C3   C    single    1.544  0.020  1.544
 V17  C3   N    single    1.463  0.020  1.463
 V17  C    C1   single    1.541  0.020  1.541
 V17  C1   C2   single    1.539  0.020  1.539
 V17  C2   N    single    1.460  0.020  1.460
 V17  N    C4   single    1.466  0.020  1.466
 V17  C5   C4   single    1.547  0.020  1.547
 V17  C5   C6   single    1.522  0.020  1.522
 V17  C4   C8   single    1.526  0.020  1.526
 V17  C6   N1   single    1.455  0.020  1.455
 V17  C8   C7   single    1.520  0.020  1.520
 V17  N1   C7   single    1.463  0.020  1.463
 V17  N1   C9   single    1.350  0.020  1.350
 V17  O    C9   double    1.226  0.020  1.226
 V17  C9   C10  single    1.493  0.020  1.493
 V17  C10  C11  aromatic  1.390  0.020  1.390
 V17  C10  C15  aromatic  1.393  0.020  1.393
 V17  C11  C12  aromatic  1.385  0.020  1.385
 V17  C15  C14  aromatic  1.381  0.020  1.381
 V17  C26  C25  aromatic  1.381  0.020  1.381
 V17  C26  C27  aromatic  1.393  0.020  1.393
 V17  C25  C24  aromatic  1.402  0.020  1.402
 V17  C12  C13  aromatic  1.397  0.020  1.397
 V17  C27  S    aromatic  1.731  0.020  1.731
 V17  C27  C22  aromatic  1.407  0.020  1.407
 V17  C14  C13  aromatic  1.401  0.020  1.401
 V17  S    C20  aromatic  1.742  0.020  1.742
 V17  C24  C23  aromatic  1.378  0.020  1.378
 V17  C13  N2   single    1.388  0.020  1.388
 V17  C22  C23  aromatic  1.401  0.020  1.401
 V17  C22  C21  aromatic  1.428  0.020  1.428
 V17  C20  C21  aromatic  1.358  0.020  1.358
 V17  C20  C19  single    1.456  0.020  1.456
 V17  N2   C16  single    1.362  0.020  1.362
 V17  N4   C16  aromatic  1.325  0.020  1.325
 V17  N4   C19  aromatic  1.332  0.020  1.332
 V17  C16  N3   aromatic  1.338  0.020  1.338
 V17  C19  C18  aromatic  1.390  0.020  1.390
 V17  N3   C17  aromatic  1.321  0.020  1.321
 V17  C18  C17  aromatic  1.385  0.020  1.385
 V17  C4   H1   single    0.970  0.020  1.090
 V17  C14  H2   single    0.930  0.020  1.080
 V17  C5   H3   single    0.970  0.020  1.090
 V17  C5   H4   single    0.970  0.020  1.090
 V17  C6   H5   single    0.970  0.020  1.090
 V17  C6   H6   single    0.970  0.020  1.090
 V17  C11  H7   single    0.930  0.020  1.080
 V17  C7   H8   single    0.970  0.020  1.090
 V17  C7   H9   single    0.970  0.020  1.090
 V17  C8   H10  single    0.970  0.020  1.090
 V17  C8   H11  single    0.970  0.020  1.090
 V17  C12  H12  single    0.930  0.020  1.080
 V17  N2   H13  single    0.860  0.020  1.020
 V17  C3   H14  single    0.970  0.020  1.090
 V17  C3   H15  single    0.970  0.020  1.090
 V17  C2   H17  single    0.970  0.020  1.090
 V17  C2   H18  single    0.970  0.020  1.090
 V17  C1   H19  single    0.970  0.020  1.090
 V17  C1   H20  single    0.970  0.020  1.090
 V17  C    H21  single    0.970  0.020  1.090
 V17  C    H22  single    0.970  0.020  1.090
 V17  C15  H23  single    0.930  0.020  1.080
 V17  C18  H24  single    0.930  0.020  1.080
 V17  C17  H25  single    0.930  0.020  1.080
 V17  C21  H26  single    0.930  0.020  1.080
 V17  C26  H27  single    0.930  0.020  1.080
 V17  C25  H28  single    0.930  0.020  1.080
 V17  C24  H29  single    0.930  0.020  1.080
 V17  C23  H30  single    0.930  0.020  1.080

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
 V17  H1   C4   N    111.41  3.000
 V17  H1   C4   C8   106.00  3.000
 V17  N    C4   C8   112.46  3.000
 V17  H1   C4   C5   107.54  3.000
 V17  C8   C4   C5   109.26  3.000
 V17  N    C4   C5   109.99  3.000
 V17  H2   C14  C15  119.44  3.000
 V17  H2   C14  C13  119.60  3.000
 V17  C15  C14  C13  120.96  3.000
 V17  H4   C5   H3   106.48  3.000
 V17  H4   C5   C6   107.01  3.000
 V17  H3   C5   C6   109.05  3.000
 V17  H4   C5   C4   110.04  3.000
 V17  H3   C5   C4   110.21  3.000
 V17  C6   C5   C4   113.76  3.000
 V17  H6   C6   H5   106.71  3.000
 V17  H6   C6   N1   110.66  3.000
 V17  H5   C6   N1   108.83  3.000
 V17  H6   C6   C5   110.41  3.000
 V17  H5   C6   C5   109.33  3.000
 V17  N1   C6   C5   110.80  3.000
 V17  H7   C11  C12  118.06  3.000
 V17  H7   C11  C10  120.14  3.000
 V17  C12  C11  C10  121.79  3.000
 V17  H9   C7   H8   107.07  3.000
 V17  H9   C7   N1   111.32  3.000
 V17  H8   C7   N1   109.62  3.000
 V17  H9   C7   C8   108.53  3.000
 V17  H8   C7   C8   109.59  3.000
 V17  N1   C7   C8   110.64  3.000
 V17  H11  C8   H10  107.01  3.000
 V17  H11  C8   C7   106.99  3.000
 V17  H10  C8   C7   110.62  3.000
 V17  H11  C8   C4   111.14  3.000
 V17  H10  C8   C4   110.70  3.000
 V17  C7   C8   C4   110.27  3.000
 V17  C15  C10  C9   119.76  3.000
 V17  C15  C10  C11  118.11  3.000
 V17  C9   C10  C11  121.90  3.000
 V17  H12  C12  C13  120.76  3.000
 V17  H12  C12  C11  119.32  3.000
 V17  C13  C12  C11  119.92  3.000
 V17  N2   C13  C12  124.80  3.000
 V17  N2   C13  C14  116.77  3.000
 V17  C12  C13  C14  118.41  3.000
 V17  C9   N1   C7   123.07  3.000
 V17  C9   N1   C6   119.39  3.000
 V17  C7   N1   C6   116.34  3.000
 V17  H13  N2   C16  113.03  3.000
 V17  H13  N2   C13  115.56  3.000
 V17  C16  N2   C13  131.39  3.000
 V17  H15  C3   H14  106.93  3.000
 V17  H15  C3   C    109.78  3.000
 V17  H14  C3   C    113.10  3.000
 V17  H15  C3   N    108.42  3.000
 V17  H14  C3   N    111.88  3.000
 V17  C    C3   N    106.66  3.000
 V17  C17  N3   C16  116.11  3.000
 V17  C2   N    C3   101.35  3.000
 V17  C2   N    C4   114.79  3.000
 V17  C3   N    C4   111.21  3.000
 V17  H18  C2   H17  106.52  3.000
 V17  H18  C2   C1   113.94  3.000
 V17  H17  C2   C1   109.52  3.000
 V17  H18  C2   N    112.53  3.000
 V17  H17  C2   N    107.50  3.000
 V17  C1   C2   N    106.64  3.000
 V17  H20  C1   H19  107.05  3.000
 V17  H20  C1   C    111.11  3.000
 V17  H19  C1   C    112.88  3.000
 V17  H20  C1   C2   110.85  3.000
 V17  H19  C1   C2   111.79  3.000
 V17  C    C1   C2   103.22  3.000
 V17  H22  C    H21  107.00  3.000
 V17  H22  C    C1   111.14  3.000
 V17  H21  C    C1   112.64  3.000
 V17  H22  C    C3   111.06  3.000
 V17  H21  C    C3   111.33  3.000
 V17  C1   C    C3   103.75  3.000
 V17  H23  C15  C10  120.19  3.000
 V17  H23  C15  C14  119.04  3.000
 V17  C10  C15  C14  120.76  3.000
 V17  N4   C16  N3   125.50  3.000
 V17  N3   C16  N2   114.39  3.000
 V17  N4   C16  N2   120.11  3.000
 V17  C19  N4   C16  117.70  3.000
 V17  C20  C19  C18  122.95  3.000
 V17  C18  C19  N4   121.44  3.000
 V17  C20  C19  N4   115.61  3.000
 V17  H24  C18  C17  121.13  3.000
 V17  H24  C18  C19  123.01  3.000
 V17  C17  C18  C19  115.85  3.000
 V17  H25  C17  C18  120.19  3.000
 V17  H25  C17  N3   116.43  3.000
 V17  C18  C17  N3   123.38  3.000
 V17  C21  C20  S    112.74  3.000
 V17  C21  C20  C19  129.06  3.000
 V17  S    C20  C19  118.19  3.000
 V17  C27  S    C20   91.06  3.000
 V17  C26  C27  C22  121.51  3.000
 V17  C22  C27  S    111.55  3.000
 V17  C26  C27  S    126.94  3.000
 V17  C23  C22  C21  128.92  3.000
 V17  C21  C22  C27  111.83  3.000
 V17  C23  C22  C27  119.25  3.000
 V17  H26  C21  C22  123.11  3.000
 V17  H26  C21  C20  124.07  3.000
 V17  C22  C21  C20  112.82  3.000
 V17  H27  C26  C25  120.79  3.000
 V17  H27  C26  C27  121.06  3.000
 V17  C25  C26  C27  118.15  3.000
 V17  H28  C25  C24  119.54  3.000
 V17  H28  C25  C26  119.39  3.000
 V17  C24  C25  C26  121.07  3.000
 V17  H29  C24  C23  119.83  3.000
 V17  H29  C24  C25  119.42  3.000
 V17  C23  C24  C25  120.75  3.000
 V17  H30  C23  C24  120.75  3.000
 V17  H30  C23  C22  119.98  3.000
 V17  C24  C23  C22  119.27  3.000
 V17  O    C9   N1   122.87  3.000
 V17  O    C9   C10  119.85  3.000
 V17  N1   C9   C10  117.26  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
 V17  CONST_01  C11  C10  C15  C14    0.00   0.0  0
 V17  CONST_02  C11  C12  C13  C14    0.00   0.0  0
 V17  CONST_03  C13  C12  C11  C10    0.00   0.0  0
 V17  CONST_04  C13  C14  C15  C10    0.00   0.0  0
 V17  CONST_05  C15  C10  C11  C12    0.00   0.0  0
 V17  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 V17  CONST_07  C19  N4   C16  N3     0.00   0.0  0
 V17  CONST_08  C19  C18  C17  N3     0.00   0.0  0
 V17  CONST_09  C20  C19  N4   C16  180.00   0.0  0
 V17  CONST_10  C18  C19  N4   C16    0.00   0.0  0
 V17  CONST_11  C18  C17  N3   C16    0.00   0.0  0
 V17  CONST_12  C17  N3   C16  N4     0.00   0.0  0
 V17  CONST_13  S    C20  C19  N4     0.00   0.0  0
 V17  CONST_14  C21  C20  C19  N4   180.00   0.0  0
 V17  CONST_15  C17  C18  C19  N4     0.00   0.0  0
 V17  CONST_16  C27  S    C20  C19  180.00   0.0  0
 V17  CONST_17  C22  C21  C20  C19  180.00   0.0  0
 V17  CONST_18  S    C20  C19  C18  180.00   0.0  0
 V17  CONST_19  C21  C20  C19  C18    0.00   0.0  0
 V17  CONST_20  C20  C19  C18  C17  180.00   0.0  0
 V17  CONST_21  C26  C27  S    C20  180.00   0.0  0
 V17  CONST_22  C22  C27  S    C20    0.00   0.0  0
 V17  CONST_23  C27  C22  C21  C20    0.00   0.0  0
 V17  CONST_24  C23  C22  C21  C20  180.00   0.0  0
 V17  CONST_25  C25  C26  C27  S    180.00   0.0  0
 V17  CONST_26  C23  C22  C27  S    180.00   0.0  0
 V17  CONST_27  C21  C22  C27  S      0.00   0.0  0
 V17  CONST_28  C22  C21  C20  S      0.00   0.0  0
 V17  CONST_29  C24  C25  C26  C27    0.00   0.0  0
 V17  CONST_30  C21  C20  S    C27    0.00   0.0  0
 V17  CONST_31  C24  C23  C22  C27    0.00   0.0  0
 V17  CONST_32  C25  C26  C27  C22    0.00   0.0  0
 V17  CONST_33  C25  C24  C23  C22    0.00   0.0  0
 V17  CONST_34  C26  C27  C22  C21  180.00   0.0  0
 V17  CONST_35  C24  C23  C22  C21  180.00   0.0  0
 V17  CONST_36  C23  C24  C25  C26    0.00   0.0  0
 V17  CONST_37  C23  C22  C27  C26    0.00   0.0  0
 V17  CONST_38  C9   C10  C15  C14  180.00   0.0  0
 V17  CONST_39  N2   C13  C12  C11  180.00   0.0  0
 V17  CONST_40  C12  C11  C10  C9   180.00   0.0  0
 V17  CONST_41  C15  C14  C13  N2   180.00   0.0  0
 V17  CONST_42  C19  N4   C16  N2   180.00   0.0  0
 V17  CONST_43  C17  N3   C16  N2   180.00   0.0  0
 V17  CONST_44  C10  C9   N1   C6   180.00   0.0  0
 V17  CONST_46  H12  C12  C13  C14  180.00   0.0  0
 V17  CONST_47  H23  C15  C10  C11  180.00   0.0  0
 V17  CONST_48  H2   C14  C15  C10  180.00   0.0  0
 V17  CONST_49  H7   C11  C12  C13  180.00   0.0  0
 V17  CONST_50  H24  C18  C17  N3   180.00   0.0  0
 V17  CONST_51  H25  C17  N3   C16  180.00   0.0  0
 V17  CONST_52  H26  C21  C20  C19    0.00   0.0  0
 V17  CONST_53  H27  C26  C27  S      0.00   0.0  0
 V17  CONST_54  H28  C25  C26  C27  180.00   0.0  0
 V17  CONST_55  H30  C23  C22  C27  180.00   0.0  0
 V17  CONST_56  H29  C24  C23  C22  180.00   0.0  0
 V17  CONST_57  O    C9   N1   C6     0.00   0.0  0
 V17  Var_01    C    C3   N    C4    81.94  30.0  1
 V17  Var_02    C1   C2   N    C4   -77.65  30.0  1
 V17  Var_03    N1   C6   C5   C4    54.99  30.0  1
 V17  Var_04    N1   C7   C8   C4    63.16  30.0  1
 V17  Var_05    C7   N1   C6   C5   -41.56  30.0  1
 V17  Var_06    C8   C7   N1   C6   -15.60  30.0  1
 V17  Var_07    C2   C1   C    C3     2.35  30.0  1
 V17  Var_08    C1   C    C3   N     23.45  30.0  1
 V17  Var_09    C    C1   C2   N    -27.61  30.0  1
 V17  Var_10    C16  N2   C13  C14  170.02  30.0  2
 V17  Var_11    N1   C9   C10  C11   50.33  30.0  2
 V17  Var_12    N4   C16  N2   C13   -2.59  30.0  2

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
 V17  chir_01  C4  N  C5  C8  negativ

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
 V17  plan-1  C14  0.020
 V17  plan-1  C11  0.020
 V17  plan-1  C10  0.020
 V17  plan-1  C12  0.020
 V17  plan-1  C13  0.020
 V17  plan-1  N2   0.020
 V17  plan-1  C15  0.020
 V17  plan-1  H7   0.020
 V17  plan-1  H12  0.020
 V17  plan-1  H23  0.020
 V17  plan-1  C9   0.020
 V17  plan-1  H2   0.020
 V17  plan-2  N2   0.020
 V17  plan-2  N3   0.020
 V17  plan-2  C16  0.020
 V17  plan-2  N4   0.020
 V17  plan-2  C19  0.020
 V17  plan-2  C18  0.020
 V17  plan-2  C17  0.020
 V17  plan-2  C20  0.020
 V17  plan-2  H24  0.020
 V17  plan-2  H25  0.020
 V17  plan-3  C19  0.020
 V17  plan-3  C20  0.020
 V17  plan-3  S    0.020
 V17  plan-3  C27  0.020
 V17  plan-3  C22  0.020
 V17  plan-3  C21  0.020
 V17  plan-3  C26  0.020
 V17  plan-3  C25  0.020
 V17  plan-3  C24  0.020
 V17  plan-3  C23  0.020
 V17  plan-3  H26  0.020
 V17  plan-3  H27  0.020
 V17  plan-3  H28  0.020
 V17  plan-3  H29  0.020
 V17  plan-3  H30  0.020
 V17  plan-4  C6   0.020
 V17  plan-4  C7   0.020
 V17  plan-4  C10  0.020
 V17  plan-4  N1   0.020
 V17  plan-4  O    0.020
 V17  plan-4  C9   0.020

