# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 14:23:53 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 5-[2-(cyclohexylamino)pyridin-4-yl]-4-(naphthalen-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(N=C(N1c2ccc3ccccc3c2)c4ccnc(NC5CCCCC5)c4)C6CCOCC6
#
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
 589  589  5-[2-(cyclohexylamino)pyridin-4-yl]-4-(naphthalen-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one  ligand  66  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_589
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
 589  C1    C  CR16  0  -0.307   6.4305  -1.1328   0.2581
 589  C2    C  CR66  0   0.116   5.1754  -0.5070   0.0769
 589  C3    C  CR66  0   0.126   4.1003  -0.8592   0.9335
 589  C4    C  CR16  0  -0.310   4.3133  -1.8226   1.9471
 589  C5    C  CR16  0  -0.255   5.5389  -2.4111   2.0985
 589  C6    C  CR16  0  -0.253   6.6077  -2.0639   1.2450
 589  C7    C  CR16  0  -0.318   2.8451  -0.2371   0.7543
 589  C8    C  CR6   0   0.276   2.6694   0.6744  -0.2481
 589  C9    C  CR16  0  -0.261   3.7319   1.0356  -1.1020
 589  C10   C  CR16  0  -0.318   4.9579   0.4566  -0.9358
 589  N11   N  NR5   0  -0.672   1.3990   1.2626  -0.4522
 589  C12   C  CR5   0   0.455   0.2026   0.6511  -0.7392
 589  N13   N  N     0  -0.266  -0.7602   1.5086  -0.7309
 589  N14   N  NR5   0  -0.380  -0.1973   2.6988  -0.4297
 589  C15   C  CR5   0   0.676   1.1460   2.6089  -0.2400
 589  O16   O  O     0  -0.500   1.9472   3.4759   0.0559
 589  C17   C  CH1   0  -0.085  -1.0038   3.8974  -0.3374
 589  C18   C  CH2   0  -0.453  -2.0189   3.8081   0.7965
 589  C19   C  CH2   0  -0.187  -2.8904   5.0562   0.8049
 589  O20   O  O2    0  -0.482  -3.5275   5.2645  -0.4357
 589  C21   C  CH2   0  -0.186  -2.5979   5.4261  -1.4843
 589  C22   C  CH2   0  -0.453  -1.7118   4.2009  -1.6534
 589  C23   C  CR6   0   0.137   0.0081  -0.7673  -1.0432
 589  C24   C  CR16  0  -0.392   0.9756  -1.5312  -1.6998
 589  C25   C  CR16  0  -0.056   0.6652  -2.8546  -1.9532
 589  N26   N  N     0  -0.465  -0.4800  -3.4347  -1.6285
 589  C27   C  CR6   0   0.521  -1.4188  -2.7011  -1.0195
 589  C28   C  CR16  0  -0.444  -1.1967  -1.3500  -0.6933
 589  N29   N  NH1   0  -0.671  -2.5865  -3.3302  -0.7581
 589  C30   C  CH1   0  -0.061  -3.7013  -2.7768  -0.0224
 589  C31   C  CH2   0  -0.440  -4.9804  -3.5170  -0.4037
 589  C32   C  CH2   0  -0.437  -6.1891  -2.9473   0.3328
 589  C33   C  CH2   0  -0.431  -5.9826  -2.9621   1.8438
 589  C34   C  CH2   0  -0.439  -4.6981  -2.2349   2.2272
 589  C35   C  CH2   0  -0.432  -3.4943  -2.8180   1.4933
 589  H1    H  HCR6  0   0.260   7.2504  -0.8662  -0.3979
 589  H4    H  HCR6  0   0.260   3.4926  -2.0886   2.6019
 589  H5    H  HCR6  0   0.263   5.6926  -3.1483   2.8755
 589  H6    H  HCR6  0   0.263   7.5709  -2.5396   1.3747
 589  H7    H  HCR6  0   0.273   2.0230  -0.4949   1.4112
 589  H9    H  HCR6  0   0.275   3.5657   1.7558  -1.8917
 589  H10   H  HCR6  0   0.264   5.7762   0.7273  -1.5913
 589  H17   H  HCH1  0   0.266  -0.3004   4.7060  -0.1233
 589  H18   H  HCH2  0   0.240  -2.6458   2.9222   0.6650
 589  H18A  H  HCH2  0   0.251  -1.5109   3.7145   1.7588
 589  H19   H  HCH2  0   0.243  -3.6741   4.9630   1.5577
 589  H19A  H  HCH2  0   0.203  -2.2810   5.9318   1.0736
 589  H21   H  HCH2  0   0.243  -3.1686   5.6101  -2.3956
 589  H21A  H  HCH2  0   0.202  -1.9691   6.3104  -1.3041
 589  H22   H  HCH2  0   0.251  -0.9811   4.3855  -2.4440
 589  H22A  H  HCH2  0   0.240  -2.3163   3.3432  -1.9583
 589  H24   H  HCR6  0   0.265   1.9262  -1.1279  -2.0142
 589  H25   H  HCR6  0   0.262   1.3915  -3.4858  -2.4543
 589  H28   H  HCR6  0   0.271  -1.9404  -0.7676  -0.1691
 589  HN29  H  HNH1  0   0.378  -2.5931  -4.3219  -0.9412
 589  H30   H  HCH1  0   0.229  -3.8249  -1.7317  -0.3312
 589  H31   H  HCH2  0   0.241  -5.1292  -3.4603  -1.4846
 589  H31A  H  HCH2  0   0.220  -4.8657  -4.5777  -0.1509
 589  H32   H  HCH2  0   0.215  -6.3618  -1.9180   0.0006
 589  H32A  H  HCH2  0   0.234  -7.0835  -3.5135   0.0634
 589  H33   H  HCH2  0   0.230  -6.8404  -2.5093   2.3466
 589  H33A  H  HCH2  0   0.212  -5.9279  -3.9994   2.1912
 589  H34   H  HCH2  0   0.214  -4.7942  -1.1723   1.9777
 589  H34A  H  HCH2  0   0.232  -4.5382  -2.2867   3.3064
 589  H35   H  HCH2  0   0.215  -3.3458  -3.8607   1.7963
 589  H35A  H  HCH2  0   0.236  -2.5834  -2.2799   1.7684

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
 589  C1   C2    aromatic  1.414  0.020  1.414
 589  C1   C6    aromatic  1.368  0.020  1.368
 589  C2   C3    aromatic  1.419  0.020  1.419
 589  C2   C10   aromatic  1.415  0.020  1.415
 589  C3   C4    aromatic  1.414  0.020  1.414
 589  C3   C7    aromatic  1.412  0.020  1.412
 589  C4   C5    aromatic  1.368  0.020  1.368
 589  C5   C6    aromatic  1.411  0.020  1.411
 589  C7   C8    aromatic  1.366  0.020  1.366
 589  C8   C9    aromatic  1.410  0.020  1.410
 589  C8   N11   single    1.415  0.020  1.415
 589  C9   C10   aromatic  1.366  0.020  1.366
 589  N11  C12   single    1.374  0.020  1.374
 589  N11  C15   single    1.386  0.020  1.386
 589  C12  N13   double    1.289  0.020  1.289
 589  C12  C23   single    1.464  0.020  1.464
 589  N13  N14   single    1.351  0.020  1.351
 589  N14  C15   single    1.360  0.020  1.360
 589  N14  C17   single    1.448  0.020  1.448
 589  C15  O16   double    1.217  0.020  1.217
 589  C17  C18   single    1.525  0.020  1.525
 589  C17  C22   single    1.525  0.020  1.525
 589  C18  C19   single    1.522  0.020  1.522
 589  C19  O20   single    1.410  0.020  1.410
 589  O20  C21   single    1.411  0.020  1.411
 589  C21  C22   single    1.521  0.020  1.521
 589  C23  C24   aromatic  1.397  0.020  1.397
 589  C23  C28   aromatic  1.383  0.020  1.383
 589  C24  C25   aromatic  1.383  0.020  1.383
 589  C25  N26   aromatic  1.324  0.020  1.324
 589  N26  C27   aromatic  1.338  0.020  1.338
 589  C27  C28   aromatic  1.408  0.020  1.408
 589  C27  N29   single    1.352  0.020  1.352
 589  N29  C30   single    1.446  0.020  1.446
 589  C30  C31   single    1.526  0.020  1.526
 589  C30  C35   single    1.530  0.020  1.530
 589  C31  C32   single    1.526  0.020  1.526
 589  C32  C33   single    1.525  0.020  1.525
 589  C33  C34   single    1.525  0.020  1.525
 589  C34  C35   single    1.526  0.020  1.526
 589  C1   H1    single    0.930  0.020  1.080
 589  C4   H4    single    0.930  0.020  1.080
 589  C5   H5    single    0.930  0.020  1.080
 589  C6   H6    single    0.930  0.020  1.080
 589  C7   H7    single    0.930  0.020  1.080
 589  C9   H9    single    0.930  0.020  1.080
 589  C10  H10   single    0.930  0.020  1.080
 589  C17  H17   single    0.970  0.020  1.090
 589  C18  H18   single    0.970  0.020  1.090
 589  C18  H18A  single    0.970  0.020  1.090
 589  C19  H19   single    0.970  0.020  1.090
 589  C19  H19A  single    0.970  0.020  1.090
 589  C21  H21   single    0.970  0.020  1.090
 589  C21  H21A  single    0.970  0.020  1.090
 589  C22  H22   single    0.970  0.020  1.090
 589  C22  H22A  single    0.970  0.020  1.090
 589  C24  H24   single    0.930  0.020  1.080
 589  C25  H25   single    0.930  0.020  1.080
 589  C28  H28   single    0.930  0.020  1.080
 589  N29  HN29  single    0.860  0.020  1.020
 589  C30  H30   single    0.970  0.020  1.090
 589  C31  H31   single    0.970  0.020  1.090
 589  C31  H31A  single    0.970  0.020  1.090
 589  C32  H32   single    0.970  0.020  1.090
 589  C32  H32A  single    0.970  0.020  1.090
 589  C33  H33   single    0.970  0.020  1.090
 589  C33  H33A  single    0.970  0.020  1.090
 589  C34  H34   single    0.970  0.020  1.090
 589  C34  H34A  single    0.970  0.020  1.090
 589  C35  H35   single    0.970  0.020  1.090
 589  C35  H35A  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
 589  H1    C1   C6   120.41  3.000
 589  H1    C1   C2   119.02  3.000
 589  C6    C1   C2   120.56  3.000
 589  C10   C2   C3   119.00  3.000
 589  C10   C2   C1   121.98  3.000
 589  C3    C2   C1   119.03  3.000
 589  C7    C3   C4   121.65  3.000
 589  C7    C3   C2   119.17  3.000
 589  C4    C3   C2   119.18  3.000
 589  H4    C4   C5   120.42  3.000
 589  H4    C4   C3   119.10  3.000
 589  C5    C4   C3   120.48  3.000
 589  H5    C5   C6   119.63  3.000
 589  H5    C5   C4   119.99  3.000
 589  C6    C5   C4   120.38  3.000
 589  H6    C6   C5   119.57  3.000
 589  H6    C6   C1   120.06  3.000
 589  C5    C6   C1   120.37  3.000
 589  H7    C7   C8   120.40  3.000
 589  H7    C7   C3   119.51  3.000
 589  C8    C7   C3   120.08  3.000
 589  N11   C8   C9   118.86  3.000
 589  N11   C8   C7   119.91  3.000
 589  C9    C8   C7   121.22  3.000
 589  H9    C9   C10  120.60  3.000
 589  H9    C9   C8   119.79  3.000
 589  C10   C9   C8   119.60  3.000
 589  H10   C10  C9   119.91  3.000
 589  H10   C10  C2   119.17  3.000
 589  C9    C10  C2   120.92  3.000
 589  C15   N11  C12  107.78  3.000
 589  C15   N11  C8   123.07  3.000
 589  C12   N11  C8   128.83  3.000
 589  C23   C12  N13  123.13  3.000
 589  C23   C12  N11  126.19  3.000
 589  N13   C12  N11  110.66  3.000
 589  N14   N13  C12  106.04  3.000
 589  C17   N14  C15  126.61  3.000
 589  C17   N14  N13  120.77  3.000
 589  C15   N14  N13  112.62  3.000
 589  O16   C15  N14  129.58  3.000
 589  O16   C15  N11  127.52  3.000
 589  N14   C15  N11  102.90  3.000
 589  H17   C17  C22  108.70  3.000
 589  H17   C17  C18  109.03  3.000
 589  C22   C17  C18  110.15  3.000
 589  H17   C17  N14  105.45  3.000
 589  C22   C17  N14  111.62  3.000
 589  C18   C17  N14  111.71  3.000
 589  H18A  C18  H18  107.66  3.000
 589  H18A  C18  C19  109.37  3.000
 589  H18   C18  C19  109.68  3.000
 589  H18A  C18  C17  110.53  3.000
 589  H18   C18  C17  109.86  3.000
 589  C19   C18  C17  109.72  3.000
 589  H19A  C19  H19  107.31  3.000
 589  H19A  C19  O20  110.33  3.000
 589  H19   C19  O20  107.17  3.000
 589  H19A  C19  C18  109.68  3.000
 589  H19   C19  C18  110.19  3.000
 589  O20   C19  C18  112.02  3.000
 589  C21   O20  C19  111.91  3.000
 589  H21A  C21  H21  107.48  3.000
 589  H21A  C21  C22  109.43  3.000
 589  H21   C21  C22  110.34  3.000
 589  H21A  C21  O20  110.31  3.000
 589  H21   C21  O20  107.19  3.000
 589  C22   C21  O20  111.98  3.000
 589  H22A  C22  H22  107.51  3.000
 589  H22A  C22  C21  109.93  3.000
 589  H22   C22  C21  109.51  3.000
 589  H22A  C22  C17  109.96  3.000
 589  H22   C22  C17  110.34  3.000
 589  C21   C22  C17  109.56  3.000
 589  C28   C23  C24  119.47  3.000
 589  C28   C23  C12  118.12  3.000
 589  C24   C23  C12  122.39  3.000
 589  H24   C24  C25  120.13  3.000
 589  H24   C24  C23  122.86  3.000
 589  C25   C24  C23  117.01  3.000
 589  H25   C25  N26  115.94  3.000
 589  H25   C25  C24  119.42  3.000
 589  N26   C25  C24  124.64  3.000
 589  C27   N26  C25  118.57  3.000
 589  N29   C27  C28  122.56  3.000
 589  N29   C27  N26  116.04  3.000
 589  C28   C27  N26  121.40  3.000
 589  H28   C28  C27  121.42  3.000
 589  H28   C28  C23  119.69  3.000
 589  C27   C28  C23  118.89  3.000
 589  HN29  N29  C30  117.63  3.000
 589  HN29  N29  C27  115.35  3.000
 589  C30   N29  C27  125.90  3.000
 589  H30   C30  C35  108.65  3.000
 589  H30   C30  C31  107.30  3.000
 589  C35   C30  C31  110.35  3.000
 589  H30   C30  N29  107.96  3.000
 589  C35   C30  N29  112.92  3.000
 589  C31   C30  N29  109.48  3.000
 589  H31A  C31  H31  107.01  3.000
 589  H31A  C31  C32  109.44  3.000
 589  H31   C31  C32  110.51  3.000
 589  H31A  C31  C30  108.90  3.000
 589  H31   C31  C30  109.64  3.000
 589  C32   C31  C30  111.24  3.000
 589  H32A  C32  H32  106.45  3.000
 589  H32A  C32  C33  110.50  3.000
 589  H32   C32  C33  109.33  3.000
 589  H32A  C32  C31  109.64  3.000
 589  H32   C32  C31  109.23  3.000
 589  C33   C32  C31  111.55  3.000
 589  H33A  C33  H33  106.60  3.000
 589  H33A  C33  C34  109.26  3.000
 589  H33   C33  C34  110.36  3.000
 589  H33A  C33  C32  109.28  3.000
 589  H33   C33  C32  110.22  3.000
 589  C34   C33  C32  111.01  3.000
 589  H34A  C34  H34  106.49  3.000
 589  H34A  C34  C35  109.97  3.000
 589  H34   C34  C35  109.29  3.000
 589  H34A  C34  C33  110.43  3.000
 589  H34   C34  C33  109.35  3.000
 589  C35   C34  C33  111.19  3.000
 589  H35A  C35  H35  106.61  3.000
 589  H35A  C35  C34  110.39  3.000
 589  H35   C35  C34  109.73  3.000
 589  H35A  C35  C30  110.41  3.000
 589  H35   C35  C30  108.52  3.000
 589  C34   C35  C30  111.06  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
 589  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 589  CONST_02  C7    C3   C2   C1   180.00   0.0  0
 589  CONST_03  C9    C10  C2   C1   180.00   0.0  0
 589  CONST_04  C4    C5   C6   C1     0.00   0.0  0
 589  CONST_05  C5    C6   C1   C2     0.00   0.0  0
 589  CONST_06  C5    C4   C3   C2     0.00   0.0  0
 589  CONST_07  C8    C7   C3   C2     0.00   0.0  0
 589  CONST_08  C8    C9   C10  C2     0.00   0.0  0
 589  CONST_09  C6    C1   C2   C3     0.00   0.0  0
 589  CONST_10  C9    C10  C2   C3     0.00   0.0  0
 589  CONST_11  C6    C5   C4   C3     0.00   0.0  0
 589  CONST_12  C9    C8   C7   C3     0.00   0.0  0
 589  CONST_13  C10   C2   C3   C4   180.00   0.0  0
 589  CONST_14  C8    C7   C3   C4   180.00   0.0  0
 589  CONST_15  C7    C3   C4   C5   180.00   0.0  0
 589  CONST_16  C10   C2   C1   C6   180.00   0.0  0
 589  CONST_17  C10   C2   C3   C7     0.00   0.0  0
 589  CONST_18  C10   C9   C8   C7     0.00   0.0  0
 589  CONST_19  N26   C25  C24  C23    0.00   0.0  0
 589  CONST_20  N26   C27  C28  C23    0.00   0.0  0
 589  CONST_21  C27   C28  C23  C24    0.00   0.0  0
 589  CONST_22  C27   N26  C25  C24    0.00   0.0  0
 589  CONST_23  C28   C23  C24  C25    0.00   0.0  0
 589  CONST_24  C28   C27  N26  C25    0.00   0.0  0
 589  CONST_25  N11   C8   C7   C3   180.00   0.0  0
 589  CONST_26  N11   C8   C9   C10  180.00   0.0  0
 589  CONST_27  C25   C24  C23  C12  180.00   0.0  0
 589  CONST_28  C27   C28  C23  C12  180.00   0.0  0
 589  CONST_29  N13   C12  N11  C8   180.00   0.0  0
 589  CONST_30  C23   C12  N11  C8     0.00   0.0  0
 589  CONST_31  N14   C15  N11  C8   180.00   0.0  0
 589  CONST_32  N14   N13  C12  N11    0.00   0.0  0
 589  CONST_33  N13   N14  C15  N11    0.00   0.0  0
 589  CONST_34  C17   N14  C15  N11  180.00   0.0  0
 589  CONST_35  N14   C15  N11  C12    0.00   0.0  0
 589  CONST_36  C15   N14  N13  C12    0.00   0.0  0
 589  CONST_37  C17   N14  N13  C12  180.00   0.0  0
 589  CONST_38  C15   N11  C12  N13    0.00   0.0  0
 589  CONST_39  C23   C12  N13  N14  180.00   0.0  0
 589  CONST_40  C23   C12  N11  C15  180.00   0.0  0
 589  CONST_41  N29   C27  C28  C23  180.00   0.0  0
 589  CONST_42  N29   C27  N26  C25  180.00   0.0  0
 589  CONST_43  C30   N29  C27  N26  180.00   0.0  0
 589  CONST_44  C30   N29  C27  C28    0.00   0.0  0
 589  CONST_45  O16   C15  N11  C8     0.00   0.0  0
 589  CONST_46  O16   C15  N11  C12  180.00   0.0  0
 589  CONST_47  O16   C15  N14  N13  180.00   0.0  0
 589  CONST_48  C17   N14  C15  O16    0.00   0.0  0
 589  CONST_49  H10   C10  C2   C1     0.00   0.0  0
 589  CONST_50  H5    C5   C6   C1   180.00   0.0  0
 589  CONST_51  H6    C6   C1   C2   180.00   0.0  0
 589  CONST_52  H4    C4   C3   C2   180.00   0.0  0
 589  CONST_53  H7    C7   C3   C2   180.00   0.0  0
 589  CONST_54  H9    C9   C10  C2   180.00   0.0  0
 589  CONST_55  H1    C1   C2   C3   180.00   0.0  0
 589  CONST_56  H24   C24  C23  C12    0.00   0.0  0
 589  CONST_57  H28   C28  C23  C12    0.00   0.0  0
 589  CONST_58  H25   C25  C24  C23  180.00   0.0  0
 589  CONST_59  HN29  N29  C27  N26    0.00   0.0  0
 589  Var_01    C12   N11  C8   C7   -59.33  30.0  2
 589  Var_02    C24   C23  C12  N11  -32.02  30.0  2
 589  Var_03    O20   C19  C18  C17   55.94  30.0  1
 589  Var_04    O20   C21  C22  C17  -56.39  30.0  1
 589  Var_05    C22   C21  O20  C19   60.47  30.0  1
 589  Var_06    C33   C32  C31  C30  -55.63  30.0  1
 589  Var_07    C33   C34  C35  C30   56.52  30.0  1
 589  Var_08    C34   C33  C32  C31   54.88  30.0  1
 589  Var_09    C35   C34  C33  C32  -55.29  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
 589  chir_01  C17  N14  C18  C22  positiv
 589  chir_02  C30  N29  C31  C35  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
 589  plan-1  C8    0.020
 589  plan-1  N11   0.020
 589  plan-1  C12   0.020
 589  plan-1  N13   0.020
 589  plan-1  N14   0.020
 589  plan-1  C15   0.020
 589  plan-1  O16   0.020
 589  plan-1  C17   0.020
 589  plan-1  C23   0.020
 589  plan-2  C27   0.020
 589  plan-2  N29   0.020
 589  plan-2  C30   0.020
 589  plan-2  HN29  0.020
 589  plan-3  C12   0.020
 589  plan-3  C23   0.020
 589  plan-3  C24   0.020
 589  plan-3  C25   0.020
 589  plan-3  N26   0.020
 589  plan-3  C27   0.020
 589  plan-3  C28   0.020
 589  plan-3  N29   0.020
 589  plan-3  H24   0.020
 589  plan-3  H25   0.020
 589  plan-3  H28   0.020
 589  plan-4  C1    0.020
 589  plan-4  C2    0.020
 589  plan-4  C3    0.020
 589  plan-4  C4    0.020
 589  plan-4  C5    0.020
 589  plan-4  C6    0.020
 589  plan-4  C7    0.020
 589  plan-4  C8    0.020
 589  plan-4  C9    0.020
 589  plan-4  C10   0.020
 589  plan-4  N11   0.020
 589  plan-4  H1    0.020
 589  plan-4  H4    0.020
 589  plan-4  H5    0.020
 589  plan-4  H6    0.020
 589  plan-4  H7    0.020
 589  plan-4  H9    0.020
 589  plan-4  H10   0.020

