# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:38:19 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4
#
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
 X77  X77  N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide  ligand  67  34  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X77
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
 X77  C02   C  C     0   0.520  -0.0274  -2.4154  -0.5709
 X77  C04   C  CH1   0  -0.291  -0.5558   0.0044  -0.8836
 X77  C05   C  C     0   0.575  -1.4849   0.2556   0.3146
 X77  C07   C  CH1   0  -0.058  -3.5645   1.3803   0.9829
 X77  C08   C  CH2   0  -0.445  -4.1500   2.7633   0.7154
 X77  C09   C  CH2   0  -0.438  -5.3039   3.0618   1.6685
 X77  C10   C  CH2   0  -0.431  -6.3828   1.9858   1.6018
 X77  C11   C  CH2   0  -0.439  -5.7933   0.6039   1.8634
 X77  C12   C  CH2   0  -0.421  -4.6474   0.3041   0.9024
 X77  C14   C  CR6   0   0.005   0.1989   1.2457  -1.2938
 X77  C15   C  CR16  0  -0.180   0.4596   1.4888  -2.6348
 X77  C16   C  CR16  0  -0.319   1.1792   2.6182  -2.9912
 X77  C17   C  CR16  0  -0.068   1.6103   3.4676  -1.9850
 X77  C19   C  CR16  0  -0.041   0.6732   2.1714  -0.3693
 X77  C20   C  CR6   0   0.271   1.6835  -0.8177  -0.2040
 X77  C21   C  CR16  0  -0.246   1.9722  -0.5714   1.1312
 X77  C22   C  CR16  0  -0.318   3.2645  -0.2535   1.5128
 X77  C23   C  CR6   0   0.211   4.3073  -0.1756   0.5869
 X77  C24   C  CT    0  -0.173   5.7097   0.1924   1.0573
 X77  C25   C  CH3   0  -0.633   6.1770  -0.8198   2.1119
 X77  C26   C  CH3   0  -0.665   6.7248   0.1923  -0.0853
 X77  C27   C  CH3   0  -0.628   5.6755   1.5978   1.6742
 X77  C28   C  CR16  0  -0.350   3.9968  -0.4352  -0.7452
 X77  C29   C  CR16  0  -0.225   2.7029  -0.7529  -1.1376
 X77  C30   C  CR5   0  -0.016  -1.4085  -2.8275  -0.8846
 X77  C31   C  CR15  0  -0.043  -1.7883  -4.1489  -0.9210
 X77  C33   C  CR15  0   0.108  -3.4874  -2.8439  -1.3583
 X77  N03   N  NT    0  -0.567   0.3497  -1.1073  -0.6226
 X77  N06   N  NH1   0  -0.627  -2.4786   1.1148   0.0574
 X77  N18   N  N     0  -0.403   1.3593   3.2554  -0.6975
 X77  N32   N  NR15  0  -0.566  -3.1055  -4.1338  -1.2242
 X77  N34   N  N     0  -0.447  -2.4878  -2.0321  -1.1603
 X77  O01   O  O     0  -0.488   0.7859  -3.2833  -0.2773
 X77  H041  H  HCH1  0   0.308  -1.1966  -0.2689  -1.7215
 X77  H071  H  HCH1  0   0.234  -3.1415   1.3764   1.9917
 X77  H081  H  HCH2  0   0.240  -3.3686   3.5210   0.8134
 X77  H082  H  HCH2  0   0.217  -4.5098   2.8099  -0.3195
 X77  H091  H  HCH2  0   0.214  -4.9161   3.1220   2.6911
 X77  H092  H  HCH2  0   0.233  -5.7265   4.0426   1.4399
 X77  H101  H  HCH2  0   0.229  -7.1763   2.2031   2.3207
 X77  H102  H  HCH2  0   0.210  -6.8474   1.9977   0.6096
 X77  H112  H  HCH2  0   0.213  -5.4265   0.5543   2.8945
 X77  H111  H  HCH2  0   0.231  -6.5645  -0.1643   1.7728
 X77  H121  H  HCH2  0   0.208  -5.0302   0.2665  -0.1237
 X77  H122  H  HCH2  0   0.239  -4.2122  -0.6755   1.1109
 X77  H151  H  HCR6  0   0.273   0.1057   0.8003  -3.3930
 X77  H161  H  HCR6  0   0.273   1.3994   2.8398  -4.0262
 X77  H171  H  HCR6  0   0.266   2.1753   4.3606  -2.2281
 X77  H191  H  HCR6  0   0.256   0.4886   2.0292   0.6910
 X77  H211  H  HCR6  0   0.258   1.1815  -0.6140   1.8678
 X77  H221  H  HCR6  0   0.246   3.4541  -0.0581   2.5612
 X77  H251  H  HCH3  0   0.228   6.2346  -1.8256   1.6915
 X77  H252  H  HCH3  0   0.227   7.1704  -0.5537   2.4798
 X77  H253  H  HCH3  0   0.228   5.5082  -0.8565   2.9728
 X77  H261  H  HCH3  0   0.230   6.4788   0.9258  -0.8556
 X77  H263  H  HCH3  0   0.237   7.7118   0.4472   0.3033
 X77  H262  H  HCH3  0   0.230   6.8046  -0.7867  -0.5617
 X77  H272  H  HCH3  0   0.228   5.0000   1.6517   2.5292
 X77  H273  H  HCH3  0   0.226   6.6703   1.8864   2.0198
 X77  H271  H  HCH3  0   0.227   5.3459   2.3369   0.9417
 X77  H281  H  HCR6  0   0.249   4.7623  -0.3903  -1.5073
 X77  H291  H  HCR6  0   0.248   2.4869  -0.9427  -2.1815
 X77  H311  H  HCR5  0   0.300  -1.2420  -5.0619  -0.7602
 X77  H331  H  HCR5  0   0.285  -4.4994  -2.5583  -1.5976
 X77  H061  H  HNH1  0   0.391  -2.6122   1.4129  -0.8974
 X77  H1    H  HNR5  0   0.430  -3.6978  -4.9427  -1.3324
 X77  O13   O  O     0  -0.480  -1.3038  -0.2776   1.3964

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
 X77  C33  N32   aromatic  1.352  0.020  1.352
 X77  C33  N34   aromatic  1.303  0.020  1.303
 X77  N32  C31   aromatic  1.352  0.020  1.352
 X77  N34  C30   aromatic  1.369  0.020  1.369
 X77  C31  C30   aromatic  1.375  0.020  1.375
 X77  C30  C02   single    1.475  0.020  1.475
 X77  C27  C24   single    1.535  0.020  1.535
 X77  C02  O01   double    1.225  0.020  1.225
 X77  C02  N03   single    1.362  0.020  1.362
 X77  C26  C24   single    1.528  0.020  1.528
 X77  C28  C29   aromatic  1.389  0.020  1.389
 X77  C28  C23   aromatic  1.392  0.020  1.392
 X77  C24  C23   single    1.524  0.020  1.524
 X77  C24  C25   single    1.535  0.020  1.535
 X77  C29  C20   aromatic  1.384  0.020  1.384
 X77  C23  C22   aromatic  1.397  0.020  1.397
 X77  C20  N03   single    1.428  0.020  1.428
 X77  C20  C21   aromatic  1.388  0.020  1.388
 X77  C22  C21   aromatic  1.384  0.020  1.384
 X77  N03  C04   single    1.457  0.020  1.457
 X77  C19  N18   aromatic  1.324  0.020  1.324
 X77  C19  C14   aromatic  1.392  0.020  1.392
 X77  C04  C14   single    1.509  0.020  1.509
 X77  C04  C05   single    1.537  0.020  1.537
 X77  N18  C17   aromatic  1.329  0.020  1.329
 X77  C14  C15   aromatic  1.388  0.020  1.388
 X77  O13  C05   double    1.220  0.020  1.220
 X77  C17  C16   aromatic  1.386  0.020  1.386
 X77  C05  N06   single    1.339  0.020  1.339
 X77  C15  C16   aromatic  1.386  0.020  1.386
 X77  N06  C07   single    1.451  0.020  1.451
 X77  C12  C07   single    1.529  0.020  1.529
 X77  C12  C11   single    1.525  0.020  1.525
 X77  C07  C08   single    1.525  0.020  1.525
 X77  C11  C10   single    1.525  0.020  1.525
 X77  C08  C09   single    1.526  0.020  1.526
 X77  C10  C09   single    1.525  0.020  1.525
 X77  C04  H041  single    0.970  0.020  1.090
 X77  C07  H071  single    0.970  0.020  1.090
 X77  C08  H081  single    0.970  0.020  1.090
 X77  C08  H082  single    0.970  0.020  1.090
 X77  C09  H091  single    0.970  0.020  1.090
 X77  C09  H092  single    0.970  0.020  1.090
 X77  C10  H101  single    0.970  0.020  1.090
 X77  C10  H102  single    0.970  0.020  1.090
 X77  C11  H112  single    0.970  0.020  1.090
 X77  C11  H111  single    0.970  0.020  1.090
 X77  C12  H121  single    0.970  0.020  1.090
 X77  C12  H122  single    0.970  0.020  1.090
 X77  C15  H151  single    0.930  0.020  1.080
 X77  C16  H161  single    0.930  0.020  1.080
 X77  C17  H171  single    0.930  0.020  1.080
 X77  C19  H191  single    0.930  0.020  1.080
 X77  C21  H211  single    0.930  0.020  1.080
 X77  C22  H221  single    0.930  0.020  1.080
 X77  C25  H251  single    0.970  0.020  1.090
 X77  C25  H252  single    0.970  0.020  1.090
 X77  C25  H253  single    0.970  0.020  1.090
 X77  C26  H261  single    0.970  0.020  1.090
 X77  C26  H263  single    0.970  0.020  1.090
 X77  C26  H262  single    0.970  0.020  1.090
 X77  C27  H272  single    0.970  0.020  1.090
 X77  C27  H273  single    0.970  0.020  1.090
 X77  C27  H271  single    0.970  0.020  1.090
 X77  C28  H281  single    0.930  0.020  1.080
 X77  C29  H291  single    0.930  0.020  1.080
 X77  C31  H311  single    0.930  0.020  1.080
 X77  C33  H331  single    0.930  0.020  1.080
 X77  N06  H061  single    0.860  0.020  1.020
 X77  N32  H1    single    0.860  0.020  1.020

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
 X77  O01   C02  N03   120.37  3.000
 X77  N03   C02  C30   121.29  3.000
 X77  O01   C02  C30   118.34  3.000
 X77  H041  C04  N03   108.16  3.000
 X77  H041  C04  C14   106.94  3.000
 X77  N03   C04  C14   111.43  3.000
 X77  H041  C04  C05   106.56  3.000
 X77  C14   C04  C05   112.31  3.000
 X77  N03   C04  C05   111.14  3.000
 X77  O13   C05  N06   124.15  3.000
 X77  N06   C05  C04   113.82  3.000
 X77  O13   C05  C04   122.02  3.000
 X77  H071  C07  N06   107.34  3.000
 X77  H071  C07  C12   108.66  3.000
 X77  N06   C07  C12   111.57  3.000
 X77  H071  C07  C08   108.26  3.000
 X77  C12   C07  C08   110.92  3.000
 X77  N06   C07  C08   109.95  3.000
 X77  H082  C08  H081  106.84  3.000
 X77  H082  C08  C09   109.45  3.000
 X77  H081  C08  C09   110.43  3.000
 X77  H082  C08  C07   109.26  3.000
 X77  H081  C08  C07   109.78  3.000
 X77  C09   C08  C07   110.98  3.000
 X77  H092  C09  H091  106.44  3.000
 X77  H092  C09  C10   110.52  3.000
 X77  H091  C09  C10   109.27  3.000
 X77  H092  C09  C08   109.73  3.000
 X77  H091  C09  C08   109.03  3.000
 X77  C10   C09  C08   111.69  3.000
 X77  H102  C10  H101  106.60  3.000
 X77  H102  C10  C11   109.21  3.000
 X77  H101  C10  C11   110.37  3.000
 X77  H102  C10  C09   109.39  3.000
 X77  H101  C10  C09   110.16  3.000
 X77  C11   C10  C09   111.00  3.000
 X77  H111  C11  H112  106.42  3.000
 X77  H111  C11  C12   109.88  3.000
 X77  H112  C11  C12   109.42  3.000
 X77  H111  C11  C10   110.50  3.000
 X77  H112  C11  C10   109.38  3.000
 X77  C12   C11  C10   111.13  3.000
 X77  H122  C12  H121  106.69  3.000
 X77  H122  C12  C11   110.82  3.000
 X77  H121  C12  C11   109.52  3.000
 X77  H122  C12  C07   109.83  3.000
 X77  H121  C12  C07   108.72  3.000
 X77  C11   C12  C07   111.14  3.000
 X77  C19   C14  C15   117.48  3.000
 X77  C15   C14  C04   120.04  3.000
 X77  C19   C14  C04   122.47  3.000
 X77  H151  C15  C16   120.50  3.000
 X77  H151  C15  C14   120.24  3.000
 X77  C16   C15  C14   119.27  3.000
 X77  H161  C16  C17   120.41  3.000
 X77  H161  C16  C15   121.27  3.000
 X77  C17   C16  C15   118.32  3.000
 X77  H171  C17  N18   116.56  3.000
 X77  H171  C17  C16   120.28  3.000
 X77  N18   C17  C16   123.16  3.000
 X77  H191  C19  N18   115.94  3.000
 X77  H191  C19  C14   120.25  3.000
 X77  N18   C19  C14   123.81  3.000
 X77  N03   C20  C29   119.99  3.000
 X77  N03   C20  C21   120.82  3.000
 X77  C29   C20  C21   119.18  3.000
 X77  H211  C21  C22   120.25  3.000
 X77  H211  C21  C20   119.75  3.000
 X77  C22   C21  C20   120.00  3.000
 X77  H221  C22  C23   120.05  3.000
 X77  H221  C22  C21   118.14  3.000
 X77  C23   C22  C21   121.81  3.000
 X77  C28   C23  C24   123.06  3.000
 X77  C24   C23  C22   119.73  3.000
 X77  C28   C23  C22   117.22  3.000
 X77  C27   C24  C26   108.38  3.000
 X77  C26   C24  C25   108.15  3.000
 X77  C27   C24  C25   109.54  3.000
 X77  C25   C24  C23   109.45  3.000
 X77  C26   C24  C23   112.36  3.000
 X77  C27   C24  C23   108.93  3.000
 X77  H253  C25  H252  107.46  3.000
 X77  H253  C25  H251  107.78  3.000
 X77  H252  C25  H251  107.83  3.000
 X77  H253  C25  C24   112.20  3.000
 X77  H252  C25  C24   110.35  3.000
 X77  H251  C25  C24   111.05  3.000
 X77  H262  C26  H263  107.39  3.000
 X77  H262  C26  H261  108.12  3.000
 X77  H263  C26  H261  107.35  3.000
 X77  H262  C26  C24   112.02  3.000
 X77  H263  C26  C24   109.55  3.000
 X77  H261  C26  C24   112.19  3.000
 X77  H271  C27  H273  107.97  3.000
 X77  H271  C27  H272  107.79  3.000
 X77  H273  C27  H272  107.63  3.000
 X77  H271  C27  C24   110.91  3.000
 X77  H273  C27  C24   110.41  3.000
 X77  H272  C27  C24   111.96  3.000
 X77  H281  C28  C29   118.03  3.000
 X77  H281  C28  C23   120.59  3.000
 X77  C29   C28  C23   121.38  3.000
 X77  H291  C29  C28   119.89  3.000
 X77  H291  C29  C20   119.69  3.000
 X77  C28   C29  C20   120.42  3.000
 X77  N34   C30  C31   109.59  3.000
 X77  C31   C30  C02   122.18  3.000
 X77  N34   C30  C02   128.23  3.000
 X77  H311  C31  N32   122.53  3.000
 X77  H311  C31  C30   132.15  3.000
 X77  N32   C31  C30   105.32  3.000
 X77  H331  C33  N34   126.06  3.000
 X77  H331  C33  N32   122.67  3.000
 X77  N34   C33  N32   111.26  3.000
 X77  C20   N03  C04   118.57  3.000
 X77  C04   N03  C02   124.56  3.000
 X77  C20   N03  C02   116.25  3.000
 X77  H061  N06  C07   116.76  3.000
 X77  H061  N06  C05   118.01  3.000
 X77  C07   N06  C05   123.39  3.000
 X77  C19   N18  C17   117.96  3.000
 X77  H1    N32  C33   126.07  3.000
 X77  H1    N32  C31   125.98  3.000
 X77  C33   N32  C31   107.95  3.000
 X77  C33   N34  C30   105.87  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
 X77  CONST_01  C17   N18  C19  C14    0.00   0.0  0
 X77  CONST_02  C17   C16  C15  C14    0.00   0.0  0
 X77  CONST_03  N18   C19  C14  C15    0.00   0.0  0
 X77  CONST_04  N18   C17  C16  C15    0.00   0.0  0
 X77  CONST_05  C19   N18  C17  C16    0.00   0.0  0
 X77  CONST_06  C19   C14  C15  C16    0.00   0.0  0
 X77  CONST_07  C23   C28  C29  C20    0.00   0.0  0
 X77  CONST_08  C23   C22  C21  C20    0.00   0.0  0
 X77  CONST_09  C28   C29  C20  C21    0.00   0.0  0
 X77  CONST_10  C28   C23  C22  C21    0.00   0.0  0
 X77  CONST_11  C29   C28  C23  C22    0.00   0.0  0
 X77  CONST_12  C29   C20  C21  C22    0.00   0.0  0
 X77  CONST_13  N32   C33  N34  C30    0.00   0.0  0
 X77  CONST_14  C33   N32  C31  C30    0.00   0.0  0
 X77  CONST_15  N34   C33  N32  C31    0.00   0.0  0
 X77  CONST_16  C33   N34  C30  C31    0.00   0.0  0
 X77  CONST_17  N34   C30  C31  N32    0.00   0.0  0
 X77  CONST_18  C33   N34  C30  C02  180.00   0.0  0
 X77  CONST_19  N32   C31  C30  C02  180.00   0.0  0
 X77  CONST_20  N18   C19  C14  C04  180.00   0.0  0
 X77  CONST_21  C16   C15  C14  C04  180.00   0.0  0
 X77  CONST_22  C24   C23  C22  C21  180.00   0.0  0
 X77  CONST_23  N03   C20  C21  C22  180.00   0.0  0
 X77  CONST_24  C29   C28  C23  C24  180.00   0.0  0
 X77  CONST_25  N03   C20  C29  C28  180.00   0.0  0
 X77  CONST_26  H161  C16  C15  C14  180.00   0.0  0
 X77  CONST_27  H191  C19  C14  C15  180.00   0.0  0
 X77  CONST_28  H171  C17  C16  C15  180.00   0.0  0
 X77  CONST_29  H151  C15  C16  C17  180.00   0.0  0
 X77  CONST_30  H281  C28  C29  C20  180.00   0.0  0
 X77  CONST_31  H221  C22  C21  C20  180.00   0.0  0
 X77  CONST_32  H291  C29  C20  C21  180.00   0.0  0
 X77  CONST_33  H211  C21  C22  C23  180.00   0.0  0
 X77  CONST_34  H331  C33  N34  C30  180.00   0.0  0
 X77  CONST_35  H1    N32  C31  C30  180.00   0.0  0
 X77  CONST_36  H311  C31  N32  C33  180.00   0.0  0
 X77  CONST_37  C30   C02  N03  C20  180.00   0.0  0
 X77  CONST_42  C30   C02  N03  C04    0.00   0.0  0
 X77  CONST_43  C07   N06  C05  C04  180.00   0.0  0
 X77  CONST_44  O13   C05  N06  C07    0.00   0.0  0
 X77  CONST_45  O01   C02  N03  C20    0.00   0.0  0
 X77  CONST_46  O01   C02  N03  C04  180.00   0.0  0
 X77  CONST_47  H061  N06  C05  C04    0.00   0.0  0
 X77  Var_01    C10   C11  C12  C07   56.11  30.0  1
 X77  Var_02    C10   C09  C08  C07  -55.39  30.0  1
 X77  Var_03    C11   C10  C09  C08   55.22  30.0  1
 X77  Var_04    C12   C11  C10  C09  -55.41  30.0  1
 X77  Var_05    C27   C24  C23  C22  -61.42  30.0  3
 X77  Var_06    O01   C02  C30  C31   -3.25  30.0  2
 X77  Var_07    H272  C27  C24  C23   60.11  30.0  3
 X77  Var_08    H261  C26  C24  C23   61.66  30.0  3
 X77  Var_09    H251  C25  C24  C23   62.06  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
 X77  chir_01  C04  N03  C14  C05  positiv
 X77  chir_02  C07  N06  C12  C08  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
 X77  plan-1  C02   0.020
 X77  plan-1  C30   0.020
 X77  plan-1  C31   0.020
 X77  plan-1  C33   0.020
 X77  plan-1  N32   0.020
 X77  plan-1  N34   0.020
 X77  plan-1  H311  0.020
 X77  plan-1  H331  0.020
 X77  plan-1  H1    0.020
 X77  plan-2  C04   0.020
 X77  plan-2  C14   0.020
 X77  plan-2  C15   0.020
 X77  plan-2  C16   0.020
 X77  plan-2  C17   0.020
 X77  plan-2  C19   0.020
 X77  plan-2  N18   0.020
 X77  plan-2  H151  0.020
 X77  plan-2  H161  0.020
 X77  plan-2  H171  0.020
 X77  plan-2  H191  0.020
 X77  plan-3  C20   0.020
 X77  plan-3  C21   0.020
 X77  plan-3  C22   0.020
 X77  plan-3  C23   0.020
 X77  plan-3  C24   0.020
 X77  plan-3  C28   0.020
 X77  plan-3  C29   0.020
 X77  plan-3  N03   0.020
 X77  plan-3  H211  0.020
 X77  plan-3  H221  0.020
 X77  plan-3  H281  0.020
 X77  plan-3  H291  0.020
 X77  plan-4  C04   0.020
 X77  plan-4  C05   0.020
 X77  plan-4  C07   0.020
 X77  plan-4  N06   0.020
 X77  plan-4  H061  0.020
 X77  plan-4  O13   0.020
 X77  plan-5  C02   0.020
 X77  plan-5  C04   0.020
 X77  plan-5  C20   0.020
 X77  plan-5  C30   0.020
 X77  plan-5  N03   0.020
 X77  plan-5  O01   0.020

