# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 14:50:15 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cc(nn4c5ccccc5)C6CC6)nn3
#
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
 31V  31V  N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide  ligand  63  37  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_31V
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
 31V  C2   C  CR16  0  -0.251   4.9696   0.6778  -1.3100
 31V  C3   C  CR16  0  -0.371   3.6373   0.8660  -0.9830
 31V  N4   N  NR5   0  -0.460  -5.9122  -0.2900  -0.2101
 31V  C5   C  CR16  0  -0.443   4.1773   0.5153   1.3370
 31V  N6   N  NR5   0  -0.500   7.2574   0.1900  -0.6865
 31V  C7   C  CR15  0  -0.061   0.7588   1.3291  -0.0695
 31V  C9   C  C     0   0.546  -2.3601   0.3773   0.1727
 31V  C10  C  CR5   0   0.661  -4.5753  -0.4539  -0.3655
 31V  C11  C  CR5   0   0.364  -5.6912  -2.1772  -1.1515
 31V  C12  C  CR15  0  -0.577  -4.3844  -1.6763  -0.9626
 31V  C13  C  CH1   0  -0.356  -6.0956  -3.4568  -1.7532
 31V  C15  C  CH2   0  -0.478  -5.2996  -4.7065  -1.4873
 31V  C18  C  CR16  0  -0.248  -6.9233   2.3578   2.1568
 31V  C20  C  CR16  0  -0.254  -8.3166   2.4723   0.2021
 31V  C21  C  CR16  0  -0.267  -7.6345   1.4024  -0.3556
 31V  C22  C  CR15  0   0.090   8.3414   0.8565  -0.2232
 31V  O    O  O     0  -0.427  -1.7832  -0.6782   0.0523
 31V  N3   N  NH1   0  -0.752  -3.6959   0.5471   0.0074
 31V  C14  C  CH2   0  -0.480  -5.2646  -4.0806  -2.8405
 31V  N5   N  N     0  -0.323  -6.5989  -1.3350  -0.7050
 31V  C16  C  CR6   0   0.290  -6.5984   0.8067   0.3551
 31V  C19  C  CR16  0  -0.249  -7.9590   2.9575   1.4543
 31V  C17  C  CR16  0  -0.302  -6.2465   1.2728   1.6168
 31V  N    N  NR5   0  -0.255  -0.2577   1.4343   0.7980
 31V  N1   N  N     0  -0.078   0.1419   1.1840   2.0349
 31V  N2   N  N     0  -0.320   1.3996   0.9366   1.9971
 31V  C6   C  CR5   0   0.165   1.8397   1.0121   0.7181
 31V  C4   C  CR6   0   0.090   3.2346   0.7943   0.3467
 31V  C    C  CR6   0   0.410   5.5116   0.3074   1.0106
 31V  O1   O  O2    0  -0.461   6.4687   0.0101   1.8991
 31V  C26  C  CH3   0  -0.442   6.1218  -0.0880   3.2684
 31V  C1   C  CR6   0   0.218   5.9092   0.4035  -0.3312
 31V  C24  C  CR15  0  -0.147   7.7187  -0.7190  -1.6101
 31V  C23  C  CR5   0   0.123   9.0723  -0.5559  -1.6538
 31V  C25  C  CH3   0  -0.737  10.0666  -1.2958  -2.4787
 31V  N7   N  N     0  -0.465   9.4428   0.4360  -0.7811
 31V  H1   H  HCR6  0   0.279   5.2880   0.7507  -2.3421
 31V  H2   H  HCR6  0   0.253   2.9259   1.0771  -1.7701
 31V  H3   H  HCR6  0   0.288   3.8476   0.4543   2.3652
 31V  H4   H  HCR5  0   0.317   0.6396   1.4927  -1.1267
 31V  H5   H  HCR5  0   0.278  -3.4512  -2.1310  -1.2427
 31V  H6   H  HCH1  0   0.265  -7.1692  -3.5798  -1.8345
 31V  H7   H  HCH2  0   0.254  -4.4226  -4.6205  -0.8578
 31V  H8   H  HCH2  0   0.261  -5.8508  -5.6292  -1.3600
 31V  H10  H  HCR6  0   0.267  -9.1235   2.9352  -0.3503
 31V  H11  H  HCR6  0   0.274  -7.8989   1.0308  -1.3365
 31V  H12  H  HCR5  0   0.281   8.2624   1.6474   0.5065
 31V  H13  H  HNH1  0   0.433  -4.0729   1.4802   0.1088
 31V  H14  H  HCH2  0   0.262  -5.7903  -4.5699  -3.6499
 31V  H15  H  HCH2  0   0.255  -4.3618  -3.5651  -3.1437
 31V  H16  H  HCR6  0   0.266  -8.4894   3.7976   1.8826
 31V  H17  H  HCR6  0   0.287  -5.4664   0.7847   2.1871
 31V  H20  H  HCH3  0   0.235   5.7369   0.8573   3.6578
 31V  H21  H  HCH3  0   0.234   5.3830  -0.8731   3.4446
 31V  H22  H  HCH3  0   0.266   7.0368  -0.3403   3.7974
 31V  H23  H  HCR5  0   0.292   7.0561  -1.3936  -2.1267
 31V  H24  H  HCH3  0   0.240  10.6571  -0.6149  -3.0935
 31V  H25  H  HCH3  0   0.240  10.7658  -1.8544  -1.8540
 31V  H26  H  HCH3  0   0.241   9.5743  -2.0041  -3.1435
 31V  C8   C  CH2   0  -0.456  -1.6427   1.6752   0.5169
 31V  H9   H  HCR6  0   0.269  -6.6481   2.7212   3.1378
 31V  H18  H  HCH2  0   0.333  -1.7251   2.3739  -0.3169
 31V  H19  H  HCH2  0   0.330  -2.0950   2.1513   1.3875

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
 31V  C19  C20  aromatic  1.390  0.020  1.390
 31V  C19  C18  aromatic  1.388  0.020  1.388
 31V  C20  C21  aromatic  1.386  0.020  1.386
 31V  C18  C17  aromatic  1.388  0.020  1.388
 31V  C21  C16  aromatic  1.390  0.020  1.390
 31V  C17  C16  aromatic  1.390  0.020  1.390
 31V  C16  N4   single    1.412  0.020  1.412
 31V  N4   N5   aromatic  1.345  0.020  1.345
 31V  N4   C10  aromatic  1.356  0.020  1.356
 31V  N5   C11  aromatic  1.316  0.020  1.316
 31V  N3   C10  single    1.384  0.020  1.384
 31V  N3   C9   single    1.357  0.020  1.357
 31V  C8   C9   single    1.522  0.020  1.522
 31V  C8   N    single    1.434  0.020  1.434
 31V  C10  C12  aromatic  1.374  0.020  1.374
 31V  N1   N    aromatic  1.324  0.020  1.324
 31V  N1   N2   aromatic  1.282  0.020  1.282
 31V  C9   O    double    1.209  0.020  1.209
 31V  N    C7   aromatic  1.341  0.020  1.341
 31V  C11  C12  aromatic  1.412  0.020  1.412
 31V  C11  C13  single    1.471  0.020  1.471
 31V  N2   C6   aromatic  1.355  0.020  1.355
 31V  C14  C13  single    1.504  0.020  1.504
 31V  C14  C15  single    1.491  0.020  1.491
 31V  C13  C15  single    1.505  0.020  1.505
 31V  C7   C6   aromatic  1.374  0.020  1.374
 31V  C6   C4   single    1.460  0.020  1.460
 31V  C4   C5   aromatic  1.395  0.020  1.395
 31V  C4   C3   aromatic  1.391  0.020  1.391
 31V  C5   C    aromatic  1.389  0.020  1.389
 31V  C26  O1   single    1.416  0.020  1.416
 31V  C3   C2   aromatic  1.385  0.020  1.385
 31V  C    O1   single    1.339  0.020  1.339
 31V  C    C1   aromatic  1.403  0.020  1.403
 31V  C2   C1   aromatic  1.384  0.020  1.384
 31V  C1   N6   single    1.410  0.020  1.410
 31V  N6   C24  aromatic  1.376  0.020  1.376
 31V  N6   C22  aromatic  1.354  0.020  1.354
 31V  C24  C23  aromatic  1.364  0.020  1.364
 31V  C22  N7   aromatic  1.304  0.020  1.304
 31V  C23  N7   aromatic  1.372  0.020  1.372
 31V  C23  C25  single    1.489  0.020  1.489
 31V  C2   H1   single    0.930  0.020  1.080
 31V  C3   H2   single    0.930  0.020  1.080
 31V  C5   H3   single    0.930  0.020  1.080
 31V  C7   H4   single    0.930  0.020  1.080
 31V  C12  H5   single    0.930  0.020  1.080
 31V  C13  H6   single    0.970  0.020  1.090
 31V  C15  H7   single    0.970  0.020  1.090
 31V  C15  H8   single    0.970  0.020  1.090
 31V  C18  H9   single    0.930  0.020  1.080
 31V  C20  H10  single    0.930  0.020  1.080
 31V  C21  H11  single    0.930  0.020  1.080
 31V  C22  H12  single    0.930  0.020  1.080
 31V  N3   H13  single    0.860  0.020  1.020
 31V  C14  H14  single    0.970  0.020  1.090
 31V  C14  H15  single    0.970  0.020  1.090
 31V  C19  H16  single    0.930  0.020  1.080
 31V  C17  H17  single    0.930  0.020  1.080
 31V  C8   H18  single    0.970  0.020  1.090
 31V  C8   H19  single    0.970  0.020  1.090
 31V  C26  H20  single    0.970  0.020  1.090
 31V  C26  H21  single    0.970  0.020  1.090
 31V  C26  H22  single    0.970  0.020  1.090
 31V  C24  H23  single    0.930  0.020  1.080
 31V  C25  H24  single    0.970  0.020  1.090
 31V  C25  H25  single    0.970  0.020  1.090
 31V  C25  H26  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
 31V  H1   C2   C1   119.20  3.000
 31V  H1   C2   C3   119.93  3.000
 31V  C1   C2   C3   120.87  3.000
 31V  H2   C3   C4   121.01  3.000
 31V  H2   C3   C2   119.18  3.000
 31V  C4   C3   C2   119.81  3.000
 31V  C16  N4   N5   120.18  3.000
 31V  N5   N4   C10  111.56  3.000
 31V  C16  N4   C10  128.25  3.000
 31V  H3   C5   C    120.51  3.000
 31V  H3   C5   C4   118.69  3.000
 31V  C    C5   C4   120.79  3.000
 31V  C24  N6   C1   126.14  3.000
 31V  C24  N6   C22  106.65  3.000
 31V  C1   N6   C22  127.19  3.000
 31V  H4   C7   C6   133.23  3.000
 31V  H4   C7   N    122.67  3.000
 31V  C6   C7   N    104.10  3.000
 31V  C8   C9   N3   112.64  3.000
 31V  C8   C9   O    122.82  3.000
 31V  N3   C9   O    124.54  3.000
 31V  N3   C10  C12  132.26  3.000
 31V  C12  C10  N4   107.12  3.000
 31V  N3   C10  N4   120.56  3.000
 31V  N5   C11  C13  120.39  3.000
 31V  C13  C11  C12  128.15  3.000
 31V  N5   C11  C12  111.46  3.000
 31V  H5   C12  C11  128.19  3.000
 31V  H5   C12  C10  127.60  3.000
 31V  C11  C12  C10  104.19  3.000
 31V  H6   C13  C14  116.49  3.000
 31V  H6   C13  C15  116.28  3.000
 31V  C14  C13  C15   59.41  3.000
 31V  H6   C13  C11  113.70  3.000
 31V  C15  C13  C11  120.31  3.000
 31V  C14  C13  C11  120.32  3.000
 31V  H8   C15  H7   114.31  3.000
 31V  H8   C15  C14  118.46  3.000
 31V  H7   C15  C14  118.36  3.000
 31V  H8   C15  C13  117.34  3.000
 31V  H7   C15  C13  117.71  3.000
 31V  C14  C15  C13   60.25  3.000
 31V  H9   C18  C17  119.43  3.000
 31V  H9   C18  C19  120.25  3.000
 31V  C17  C18  C19  120.31  3.000
 31V  H10  C20  C19  120.17  3.000
 31V  H10  C20  C21  119.47  3.000
 31V  C19  C20  C21  120.36  3.000
 31V  H11  C21  C16  119.90  3.000
 31V  H11  C21  C20  120.64  3.000
 31V  C16  C21  C20  119.46  3.000
 31V  H12  C22  N7   125.98  3.000
 31V  H12  C22  N6   122.24  3.000
 31V  N7   C22  N6   111.77  3.000
 31V  H13  N3   C10  117.23  3.000
 31V  H13  N3   C9   118.05  3.000
 31V  C10  N3   C9   124.62  3.000
 31V  H15  C14  H14  114.25  3.000
 31V  H15  C14  C15  118.26  3.000
 31V  H14  C14  C15  118.53  3.000
 31V  H15  C14  C13  117.75  3.000
 31V  H14  C14  C13  117.38  3.000
 31V  C15  C14  C13   60.34  3.000
 31V  C11  N5   N4   105.65  3.000
 31V  C17  C16  C21  120.58  3.000
 31V  C17  C16  N4   120.05  3.000
 31V  C21  C16  N4   119.37  3.000
 31V  H16  C19  C20  120.11  3.000
 31V  H16  C19  C18  120.07  3.000
 31V  C20  C19  C18  119.82  3.000
 31V  H17  C17  C16  120.61  3.000
 31V  H17  C17  C18  119.92  3.000
 31V  C16  C17  C18  119.45  3.000
 31V  N1   N    C8   120.44  3.000
 31V  N1   N    C7   111.16  3.000
 31V  C8   N    C7   128.23  3.000
 31V  N2   N1   N    107.76  3.000
 31V  C6   N2   N1   109.61  3.000
 31V  C4   C6   N2   122.84  3.000
 31V  C4   C6   C7   129.80  3.000
 31V  N2   C6   C7   107.36  3.000
 31V  C6   C4   C5   119.65  3.000
 31V  C5   C4   C3   119.55  3.000
 31V  C6   C4   C3   120.80  3.000
 31V  C1   C    O1   116.57  3.000
 31V  C1   C    C5   119.13  3.000
 31V  O1   C    C5   124.31  3.000
 31V  C26  O1   C    118.81  3.000
 31V  H22  C26  H21  108.92  3.000
 31V  H22  C26  H20  108.91  3.000
 31V  H21  C26  H20  109.04  3.000
 31V  H22  C26  O1   106.29  3.000
 31V  H21  C26  O1   111.80  3.000
 31V  H20  C26  O1   111.78  3.000
 31V  C    C1   N6   120.10  3.000
 31V  N6   C1   C2   120.04  3.000
 31V  C    C1   C2   119.84  3.000
 31V  H23  C24  C23  132.05  3.000
 31V  H23  C24  N6   121.97  3.000
 31V  C23  C24  N6   105.98  3.000
 31V  N7   C23  C25  122.09  3.000
 31V  C25  C23  C24  128.39  3.000
 31V  N7   C23  C24  109.51  3.000
 31V  H26  C25  H25  107.82  3.000
 31V  H26  C25  H24  107.85  3.000
 31V  H25  C25  H24  107.18  3.000
 31V  H26  C25  C23  111.07  3.000
 31V  H25  C25  C23  111.41  3.000
 31V  H24  C25  C23  111.32  3.000
 31V  C23  N7   C22  106.09  3.000
 31V  H19  C8   H18  107.41  3.000
 31V  H19  C8   N    108.51  3.000
 31V  H18  C8   N    109.30  3.000
 31V  H19  C8   C9   110.93  3.000
 31V  H18  C8   C9   109.73  3.000
 31V  N    C8   C9   110.88  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
 31V  CONST_01  C6   C4   C3   C2   180.00   0.0  0
 31V  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 31V  CONST_03  C5   C    C1   C2     0.00   0.0  0
 31V  CONST_06  N2   C6   C4   C3   180.00   0.0  0
 31V  CONST_07  C7   C6   C4   C3     0.00   0.0  0
 31V  CONST_08  C    C5   C4   C3     0.00   0.0  0
 31V  CONST_09  C    C1   C2   C3     0.00   0.0  0
 31V  CONST_10  N6   C1   C2   C3   180.00   0.0  0
 31V  CONST_11  C20  C21  C16  N4   180.00   0.0  0
 31V  CONST_12  C18  C17  C16  N4   180.00   0.0  0
 31V  CONST_13  C12  C11  N5   N4     0.00   0.0  0
 31V  CONST_14  C11  C12  C10  N4     0.00   0.0  0
 31V  CONST_15  N2   C6   C4   C5     0.00   0.0  0
 31V  CONST_16  C7   C6   C4   C5   180.00   0.0  0
 31V  CONST_17  N6   C1   C    C5   180.00   0.0  0
 31V  CONST_18  N7   C23  C24  N6     0.00   0.0  0
 31V  CONST_19  C23  N7   C22  N6     0.00   0.0  0
 31V  CONST_20  N2   N1   N    C7     0.00   0.0  0
 31V  CONST_21  N1   N2   C6   C7     0.00   0.0  0
 31V  CONST_24  C11  N5   N4   C10    0.00   0.0  0
 31V  CONST_25  N5   C11  C12  C10    0.00   0.0  0
 31V  CONST_26  C16  N4   N5   C11  180.00   0.0  0
 31V  CONST_27  C16  N4   C10  C12  180.00   0.0  0
 31V  CONST_28  N5   N4   C10  C12    0.00   0.0  0
 31V  CONST_29  C21  C20  C19  C18    0.00   0.0  0
 31V  CONST_30  C21  C16  C17  C18    0.00   0.0  0
 31V  CONST_31  C17  C18  C19  C20    0.00   0.0  0
 31V  CONST_32  C17  C16  C21  C20    0.00   0.0  0
 31V  CONST_35  C23  C24  N6   C22    0.00   0.0  0
 31V  CONST_36  C24  C23  N7   C22    0.00   0.0  0
 31V  CONST_38  C19  C20  C21  C16    0.00   0.0  0
 31V  CONST_39  C19  C18  C17  C16    0.00   0.0  0
 31V  CONST_40  C6   N2   N1   N      0.00   0.0  0
 31V  CONST_41  N2   C6   C7   N      0.00   0.0  0
 31V  CONST_42  C4   C6   C7   N    180.00   0.0  0
 31V  CONST_43  C6   C7   N    N1     0.00   0.0  0
 31V  CONST_44  C4   C6   N2   N1   180.00   0.0  0
 31V  CONST_45  C    C5   C4   C6   180.00   0.0  0
 31V  CONST_46  C1   C    C5   C4     0.00   0.0  0
 31V  CONST_47  C1   C2   C3   C4     0.00   0.0  0
 31V  CONST_49  C23  C24  N6   C1   180.00   0.0  0
 31V  CONST_50  N7   C22  N6   C1   180.00   0.0  0
 31V  CONST_51  N7   C22  N6   C24    0.00   0.0  0
 31V  CONST_52  C13  C11  N5   N4   180.00   0.0  0
 31V  CONST_53  C13  C11  C12  C10  180.00   0.0  0
 31V  CONST_54  O1   C    C1   C2   180.00   0.0  0
 31V  CONST_55  O1   C    C1   N6     0.00   0.0  0
 31V  CONST_56  C25  C23  C24  N6   180.00   0.0  0
 31V  CONST_57  N3   C10  C12  C11  180.00   0.0  0
 31V  CONST_58  C25  C23  N7   C22  180.00   0.0  0
 31V  CONST_59  C16  N4   C10  N3     0.00   0.0  0
 31V  CONST_60  N5   N4   C10  N3   180.00   0.0  0
 31V  CONST_61  N2   N1   N    C8   180.00   0.0  0
 31V  CONST_62  C6   C7   N    C8   180.00   0.0  0
 31V  CONST_63  O1   C    C5   C4   180.00   0.0  0
 31V  CONST_64  H3   C5   C4   C3   180.00   0.0  0
 31V  CONST_65  H11  C21  C16  N4     0.00   0.0  0
 31V  CONST_66  H17  C17  C16  N4     0.00   0.0  0
 31V  CONST_67  H5   C12  C10  N4   180.00   0.0  0
 31V  CONST_68  H2   C3   C4   C5   180.00   0.0  0
 31V  CONST_69  H1   C2   C1   N6     0.00   0.0  0
 31V  CONST_70  H10  C20  C19  C18  180.00   0.0  0
 31V  CONST_71  H9   C18  C19  C20  180.00   0.0  0
 31V  CONST_72  H16  C19  C20  C21  180.00   0.0  0
 31V  CONST_73  H23  C24  N6   C22  180.00   0.0  0
 31V  CONST_74  H4   C7   N    N1   180.00   0.0  0
 31V  CONST_75  H12  C22  N6   C1     0.00   0.0  0
 31V  CONST_79  C8   C9   N3   C10  180.00   0.0  0
 31V  CONST_80  O    C9   N3   C10    0.00   0.0  0
 31V  Var_01    C15  C14  C13  C11  109.48  30.0  1
 31V  Var_02    C14  C13  C11  C12  -31.42  30.0  2
 31V  Var_03    C9   C8   N    C7    84.02  30.0  1
 31V  Var_04    C1   C    O1   C26  179.49  30.0  3
 31V  Var_05    H24  C25  C23  C24  123.58  30.0  2
 31V  Var_06    N    C8   C9   O     -5.68  30.0  1
 31V  Var_07    H20  C26  O1   C    -61.67  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
 31V  chir_01  C13  C11  C14  C15  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
 31V  plan-1  N4   0.020
 31V  plan-1  C10  0.020
 31V  plan-1  C11  0.020
 31V  plan-1  C12  0.020
 31V  plan-1  C13  0.020
 31V  plan-1  N3   0.020
 31V  plan-1  N5   0.020
 31V  plan-1  C16  0.020
 31V  plan-1  H5   0.020
 31V  plan-2  N6   0.020
 31V  plan-2  C22  0.020
 31V  plan-2  C1   0.020
 31V  plan-2  C24  0.020
 31V  plan-2  C23  0.020
 31V  plan-2  C25  0.020
 31V  plan-2  N7   0.020
 31V  plan-2  H12  0.020
 31V  plan-2  H23  0.020
 31V  plan-3  C7   0.020
 31V  plan-3  N    0.020
 31V  plan-3  N1   0.020
 31V  plan-3  N2   0.020
 31V  plan-3  C6   0.020
 31V  plan-3  C4   0.020
 31V  plan-3  H4   0.020
 31V  plan-3  C8   0.020
 31V  plan-4  N4   0.020
 31V  plan-4  C18  0.020
 31V  plan-4  C20  0.020
 31V  plan-4  C21  0.020
 31V  plan-4  C16  0.020
 31V  plan-4  C19  0.020
 31V  plan-4  C17  0.020
 31V  plan-4  H10  0.020
 31V  plan-4  H11  0.020
 31V  plan-4  H16  0.020
 31V  plan-4  H17  0.020
 31V  plan-4  H9   0.020
 31V  plan-5  C2   0.020
 31V  plan-5  C3   0.020
 31V  plan-5  C5   0.020
 31V  plan-5  N6   0.020
 31V  plan-5  C6   0.020
 31V  plan-5  C4   0.020
 31V  plan-5  C    0.020
 31V  plan-5  O1   0.020
 31V  plan-5  C1   0.020
 31V  plan-5  H1   0.020
 31V  plan-5  H2   0.020
 31V  plan-5  H3   0.020
 31V  plan-6  C9   0.020
 31V  plan-6  C10  0.020
 31V  plan-6  O    0.020
 31V  plan-6  N3   0.020
 31V  plan-6  H13  0.020
 31V  plan-6  C8   0.020

