# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 01:32:24 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]c(cn1)[C@@H]2CC[C@H](CC2)NC(=O)[C@@H]3C=CCN4N3C(=O)N(CC[S](=O)(=O)c5ccccc5)C4=O
#
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
 00R  00R  (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide  peptide  66  37  .  2022-03-07  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_00R
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
 00R  C01   C  CH2   0  -0.446   4.9627  -1.3658   1.0104
 00R  C02   C  CH1   0  -0.056   3.8870  -0.8088   0.0856
 00R  C03   C  CH2   0  -0.430   3.7271   0.6972   0.2813
 00R  C04   C  CH2   0  -0.434   5.0493   1.4250   0.0735
 00R  C05   C  CH1   0  -0.333   6.1379   0.8798   0.9962
 00R  C06   C  CH2   0  -0.428   6.2847  -0.6358   0.8013
 00R  N07   N  NR5   0  -0.601  -2.4267  -0.9757  -1.3814
 00R  C08   C  CR5   0   0.749  -2.7252  -2.2944  -1.6612
 00R  O09   O  O     0  -0.480  -3.7537  -2.7242  -2.1346
 00R  N10   N  NR5   0  -0.362  -1.6196  -3.0018  -1.2998
 00R  N11   N  NR5   0  -0.372  -0.6038  -2.0997  -1.0029
 00R  C12   C  CR5   0   0.755  -1.1329  -0.8515  -0.9180
 00R  O13   O  O     0  -0.475  -0.5855   0.1469  -0.5058
 00R  C14   C  CH2   0  -0.305  -1.2274  -4.2583  -1.8974
 00R  C15   C  C1    0  -0.259  -0.0040  -4.7608  -1.2052
 00R  C16   C  C1    0  -0.191   0.7513  -4.0016  -0.4244
 00R  C17   C  CH1   0  -0.253   0.5112  -2.5371  -0.2048
 00R  O19   O  O     0  -0.473   1.9390  -1.5428  -1.8621
 00R  N20   N  NH1   0  -0.640   2.6307  -1.5035   0.2957
 00R  C22   C  CR5   0   0.363   7.4294   1.5934   0.7838
 00R  N23   N  NR15  0  -0.675   8.5406   1.3800   1.5787
 00R  C24   C  CR5   0   0.569   9.5447   2.1521   1.1051
 00R  N25   N  N     0  -0.495   9.1658   2.8476   0.0649
 00R  C26   C  CR15  0  -0.284   7.8460   2.5055  -0.1358
 00R  N27   N  NH2   0  -0.850  10.7718   2.2249   1.7246
 00R  C32   C  CH2   0  -0.618  -4.3335   0.1658  -0.3676
 00R  S33   S  S     0   1.208  -5.4318   1.5710  -0.5524
 00R  O34   O  OS    0  -0.663  -4.6336   2.7881  -0.4237
 00R  O35   O  OS    0  -0.664  -6.2153   1.3689  -1.7694
 00R  C36   C  CR6   0  -0.169  -6.5079   1.4452   0.8476
 00R  C37   C  CR16  0  -0.232  -6.1760   2.1151   2.0178
 00R  C38   C  CR16  0  -0.241  -7.0194   2.0034   3.1130
 00R  C39   C  CR16  0  -0.232  -8.1709   1.2313   3.0295
 00R  C40   C  CR16  0  -0.242  -8.4897   0.5682   1.8511
 00R  C41   C  CR16  0  -0.229  -7.6574   0.6722   0.7471
 00R  H01   H  HCH2  0   0.224   4.6432  -1.2593   2.0537
 00R  H01A  H  HCH2  0   0.247   5.0931  -2.4345   0.8247
 00R  H02   H  HCH1  0   0.247   4.1927  -0.9955  -0.9469
 00R  H03   H  HCH2  0   0.243   2.9725   1.0798  -0.4095
 00R  H03A  H  HCH2  0   0.220   3.3567   0.8879   1.2945
 00R  H04   H  HCH2  0   0.222   5.3676   1.3147  -0.9689
 00R  H04A  H  HCH2  0   0.242   4.9126   2.4947   0.2478
 00R  H05   H  HCH1  0   0.237   5.8096   1.0482   2.0316
 00R  H06   H  HCH2  0   0.238   7.0348  -1.0390   1.4858
 00R  H06A  H  HCH2  0   0.225   6.6527  -0.8265  -0.2125
 00R  H14   H  HCH2  0   0.288  -2.0489  -4.9610  -1.7654
 00R  H14A  H  HCH2  0   0.277  -1.0499  -4.1542  -2.9737
 00R  H15   H  H     0   0.282   0.2465  -5.8018  -1.3613
 00R  H16   H  H     0   0.291   1.6123  -4.4155   0.0847
 00R  H17   H  HCH1  0   0.311   0.3302  -2.3487   0.8614
 00R  HN20  H  HNH1  0   0.401   2.3467  -1.6629   1.2504
 00R  H26   H  HCR5  0   0.242   7.2733   2.9361  -0.9432
 00R  HN27  H  HNH2  0   0.384  11.1276   1.3421   2.0603
 00R  HN2A  H  HNH2  0   0.381  11.4602   2.6836   1.1476
 00R  H31   H  HCH2  0   0.296  -2.7704   1.0356  -1.5913
 00R  H31A  H  HCH2  0   0.298  -3.8796  -0.0022  -2.4808
 00R  H32   H  HCH2  0   0.318  -4.9557  -0.7293  -0.3298
 00R  H32A  H  HCH2  0   0.319  -3.8162   0.2787   0.5862
 00R  H37   H  HCR6  0   0.287  -5.2809   2.7192   2.0796
 00R  H38   H  HCR6  0   0.276  -6.7770   2.5232   4.0300
 00R  H39   H  HCR6  0   0.275  -8.8249   1.1474   3.8872
 00R  H40   H  HCR6  0   0.276  -9.3893  -0.0288   1.7888
 00R  H41   H  HCR6  0   0.287  -7.9081   0.1609  -0.1727
 00R  HN23  H  HNR5  0   0.407   8.5835   0.7819   2.3886
 00R  C18   C  C     0   0.558   1.7639  -1.7810  -0.6817
 00R  C31   C  CH2   0  -0.307  -3.3519   0.1172  -1.5361

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
 00R  C01  C02   single    1.524  0.020  1.524
 00R  C01  C06   single    1.525  0.020  1.525
 00R  C01  H01   single    0.970  0.020  1.090
 00R  C01  H01A  single    0.970  0.020  1.090
 00R  C02  C03   single    1.527  0.020  1.527
 00R  C02  N20   single    1.451  0.020  1.451
 00R  C02  H02   single    0.970  0.020  1.090
 00R  C03  C04   single    1.523  0.020  1.523
 00R  C03  H03   single    0.970  0.020  1.090
 00R  C03  H03A  single    0.970  0.020  1.090
 00R  C04  C05   single    1.528  0.020  1.528
 00R  C04  H04   single    0.970  0.020  1.090
 00R  C04  H04A  single    0.970  0.020  1.090
 00R  C06  C05   single    1.535  0.020  1.535
 00R  C05  C22   single    1.491  0.020  1.491
 00R  C05  H05   single    0.970  0.020  1.090
 00R  C06  H06   single    0.970  0.020  1.090
 00R  C06  H06A  single    0.970  0.020  1.090
 00R  C08  N07   single    1.381  0.020  1.381
 00R  C12  N07   single    1.380  0.020  1.380
 00R  N07  C31   single    1.440  0.020  1.440
 00R  N10  C08   single    1.361  0.020  1.361
 00R  O09  C08   double    1.211  0.020  1.211
 00R  C14  N10   single    1.446  0.020  1.446
 00R  N10  N11   single    1.391  0.020  1.391
 00R  C17  N11   single    1.439  0.020  1.439
 00R  N11  C12   single    1.358  0.020  1.358
 00R  C12  O13   double    1.211  0.020  1.211
 00R  C15  C14   single    1.493  0.020  1.493
 00R  C14  H14   single    0.970  0.020  1.090
 00R  C14  H14A  single    0.970  0.020  1.090
 00R  C15  C16   double    1.325  0.020  1.325
 00R  C15  H15   single    0.930  0.020  1.080
 00R  C16  C17   single    1.500  0.020  1.500
 00R  C16  H16   single    0.930  0.020  1.080
 00R  C18  C17   single    1.539  0.020  1.539
 00R  C17  H17   single    0.970  0.020  1.090
 00R  O19  C18   double    1.217  0.020  1.217
 00R  C18  N20   single    1.336  0.020  1.336
 00R  N20  HN20  single    0.860  0.020  1.020
 00R  C22  C26   aromatic  1.361  0.020  1.361
 00R  C22  N23   aromatic  1.383  0.020  1.383
 00R  N23  C24   aromatic  1.352  0.020  1.352
 00R  N25  C24   aromatic  1.307  0.020  1.307
 00R  C24  N27   single    1.377  0.020  1.377
 00R  C26  N25   aromatic  1.378  0.020  1.378
 00R  C26  H26   single    0.930  0.020  1.080
 00R  N27  HN27  single    0.890  0.020  1.040
 00R  N27  HN2A  single    0.890  0.020  1.040
 00R  C31  C32   single    1.527  0.020  1.527
 00R  C31  H31   single    0.970  0.020  1.090
 00R  C31  H31A  single    0.970  0.020  1.090
 00R  C32  S33   single    1.793  0.020  1.793
 00R  C32  H32   single    0.970  0.020  1.090
 00R  C32  H32A  single    0.970  0.020  1.090
 00R  C36  S33   single    1.770  0.020  1.770
 00R  S33  O34   double    1.461  0.020  1.461
 00R  S33  O35   double    1.461  0.020  1.461
 00R  C41  C36   aromatic  1.389  0.020  1.389
 00R  C36  C37   aromatic  1.389  0.020  1.389
 00R  C38  C37   aromatic  1.387  0.020  1.387
 00R  C37  H37   single    0.930  0.020  1.080
 00R  C39  C38   aromatic  1.389  0.020  1.389
 00R  C38  H38   single    0.930  0.020  1.080
 00R  C40  C39   aromatic  1.389  0.020  1.389
 00R  C39  H39   single    0.930  0.020  1.080
 00R  C40  C41   aromatic  1.386  0.020  1.386
 00R  C40  H40   single    0.930  0.020  1.080
 00R  C41  H41   single    0.930  0.020  1.080
 00R  N23  HN23  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
 00R  H01A  C01  H01   106.95  3.000
 00R  H01A  C01  C06   109.97  3.000
 00R  H01   C01  C06   109.67  3.000
 00R  H01A  C01  C02   109.80  3.000
 00R  H01   C01  C02   109.65  3.000
 00R  C06   C01  C02   110.72  3.000
 00R  H02   C02  N20   107.29  3.000
 00R  H02   C02  C03   108.60  3.000
 00R  N20   C02  C03   111.29  3.000
 00R  H02   C02  C01   108.26  3.000
 00R  N20   C02  C01   110.38  3.000
 00R  C03   C02  C01   110.89  3.000
 00R  H03A  C03  H03   106.88  3.000
 00R  H03A  C03  C04   109.66  3.000
 00R  H03   C03  C04   110.24  3.000
 00R  H03A  C03  C02   109.01  3.000
 00R  H03   C03  C02   109.67  3.000
 00R  C04   C03  C02   111.27  3.000
 00R  H04A  C04  H04   106.67  3.000
 00R  H04A  C04  C05   110.02  3.000
 00R  H04   C04  C05   109.38  3.000
 00R  H04A  C04  C03   109.72  3.000
 00R  H04   C04  C03   109.50  3.000
 00R  C05   C04  C03   111.44  3.000
 00R  H05   C05  C22   108.63  3.000
 00R  H05   C05  C06   107.43  3.000
 00R  C22   C05  C06   111.82  3.000
 00R  H05   C05  C04   107.54  3.000
 00R  C22   C05  C04   111.13  3.000
 00R  C06   C05  C04   110.11  3.000
 00R  H06A  C06  H06   106.56  3.000
 00R  H06A  C06  C05   108.76  3.000
 00R  H06   C06  C05   110.51  3.000
 00R  H06A  C06  C01   109.57  3.000
 00R  H06   C06  C01   109.43  3.000
 00R  C05   C06  C01   111.86  3.000
 00R  C31   N07  C12   124.76  3.000
 00R  C31   N07  C08   124.34  3.000
 00R  C12   N07  C08   110.90  3.000
 00R  N10   C08  O09   127.52  3.000
 00R  O09   C08  N07   127.00  3.000
 00R  N10   C08  N07   105.48  3.000
 00R  C14   N10  N11   117.00  3.000
 00R  N11   N10  C08   108.23  3.000
 00R  C14   N10  C08   124.21  3.000
 00R  C17   N11  C12   123.12  3.000
 00R  C12   N11  N10   108.96  3.000
 00R  C17   N11  N10   119.15  3.000
 00R  O13   C12  N11   127.07  3.000
 00R  O13   C12  N07   127.76  3.000
 00R  N11   C12  N07   105.16  3.000
 00R  H14A  C14  H14   107.61  3.000
 00R  H14A  C14  C15   110.77  3.000
 00R  H14   C14  C15   110.17  3.000
 00R  H14A  C14  N10   111.56  3.000
 00R  H14   C14  N10   107.82  3.000
 00R  C15   C14  N10   108.86  3.000
 00R  H15   C15  C16   120.27  3.000
 00R  H15   C15  C14   116.53  3.000
 00R  C16   C15  C14   123.19  3.000
 00R  H16   C16  C17   115.58  3.000
 00R  H16   C16  C15   120.75  3.000
 00R  C17   C16  C15   123.66  3.000
 00R  H17   C17  C18   110.54  3.000
 00R  H17   C17  C16   109.64  3.000
 00R  C18   C17  C16   107.70  3.000
 00R  H17   C17  N11   111.02  3.000
 00R  C18   C17  N11   108.02  3.000
 00R  C16   C17  N11   109.85  3.000
 00R  HN20  N20  C18   118.49  3.000
 00R  HN20  N20  C02   117.16  3.000
 00R  C18   N20  C02   123.74  3.000
 00R  C26   C22  N23   104.24  3.000
 00R  N23   C22  C05   122.71  3.000
 00R  C26   C22  C05   133.03  3.000
 00R  HN23  N23  C24   126.06  3.000
 00R  HN23  N23  C22   126.01  3.000
 00R  C24   N23  C22   107.89  3.000
 00R  N27   C24  N25   126.03  3.000
 00R  N27   C24  N23   122.31  3.000
 00R  N25   C24  N23   111.54  3.000
 00R  C26   N25  C24   105.15  3.000
 00R  H26   C26  N25   121.20  3.000
 00R  H26   C26  C22   127.63  3.000
 00R  N25   C26  C22   111.17  3.000
 00R  HN2A  N27  HN27  110.33  3.000
 00R  HN2A  N27  C24   112.03  3.000
 00R  HN27  N27  C24   114.68  3.000
 00R  H32A  C32  H32   108.97  3.000
 00R  H32A  C32  S33   107.43  3.000
 00R  H32   C32  S33   107.29  3.000
 00R  H32A  C32  C31   111.57  3.000
 00R  H32   C32  C31   111.54  3.000
 00R  S33   C32  C31   109.87  3.000
 00R  C36   S33  O35   108.84  3.000
 00R  O35   S33  O34   118.77  3.000
 00R  C36   S33  O34   108.76  3.000
 00R  O35   S33  C32   107.81  3.000
 00R  O34   S33  C32   108.01  3.000
 00R  C36   S33  C32   103.60  3.000
 00R  C41   C36  C37   121.82  3.000
 00R  C37   C36  S33   119.14  3.000
 00R  C41   C36  S33   119.04  3.000
 00R  H37   C37  C38   120.21  3.000
 00R  H37   C37  C36   121.02  3.000
 00R  C38   C37  C36   118.77  3.000
 00R  H38   C38  C39   120.26  3.000
 00R  H38   C38  C37   119.64  3.000
 00R  C39   C38  C37   120.10  3.000
 00R  H39   C39  C40   119.79  3.000
 00R  H39   C39  C38   119.78  3.000
 00R  C40   C39  C38   120.43  3.000
 00R  H40   C40  C41   119.66  3.000
 00R  H40   C40  C39   120.21  3.000
 00R  C41   C40  C39   120.12  3.000
 00R  H41   C41  C40   120.16  3.000
 00R  H41   C41  C36   121.09  3.000
 00R  C40   C41  C36   118.75  3.000
 00R  N20   C18  O19   125.16  3.000
 00R  N20   C18  C17   113.80  3.000
 00R  O19   C18  C17   120.93  3.000
 00R  H31A  C31  H31   107.91  3.000
 00R  H31A  C31  C32   110.86  3.000
 00R  H31   C31  C32   110.82  3.000
 00R  H31A  C31  N07   108.74  3.000
 00R  H31   C31  N07   107.60  3.000
 00R  C32   C31  N07   110.79  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
 00R  CONST_01  C24   N25  C26  C22     0.00   0.0  0
 00R  CONST_02  N25   C24  N23  C22     0.00   0.0  0
 00R  CONST_03  N25   C26  C22  N23     0.00   0.0  0
 00R  CONST_04  C26   N25  C24  N23     0.00   0.0  0
 00R  CONST_05  C26   C22  N23  C24     0.00   0.0  0
 00R  CONST_06  C39   C40  C41  C36     0.00   0.0  0
 00R  CONST_07  C39   C38  C37  C36     0.00   0.0  0
 00R  CONST_08  C40   C41  C36  C37     0.00   0.0  0
 00R  CONST_09  C40   C39  C38  C37     0.00   0.0  0
 00R  CONST_10  C41   C36  C37  C38     0.00   0.0  0
 00R  CONST_11  C41   C40  C39  C38     0.00   0.0  0
 00R  CONST_12  N25   C26  C22  C05   180.00   0.0  0
 00R  CONST_13  C24   N23  C22  C05   180.00   0.0  0
 00R  CONST_15  N11   N10  C08  N07     0.00   0.0  0
 00R  CONST_16  N10   N11  C12  N07     0.00   0.0  0
 00R  CONST_18  N11   C12  N07  C08     0.00   0.0  0
 00R  CONST_20  C12   N11  N10  C08     0.00   0.0  0
 00R  CONST_21  C12   N07  C08  N10     0.00   0.0  0
 00R  CONST_23  N27   C24  N23  C22   180.00   0.0  0
 00R  CONST_24  N27   C24  N25  C26   180.00   0.0  0
 00R  CONST_25  C40   C41  C36  S33   180.00   0.0  0
 00R  CONST_26  C38   C37  C36  S33   180.00   0.0  0
 00R  CONST_27  O13   C12  N07  C08   180.00   0.0  0
 00R  CONST_28  C12   N07  C08  O09   180.00   0.0  0
 00R  CONST_30  N11   N10  C08  O09   180.00   0.0  0
 00R  CONST_31  C31   N07  C08  N10   180.00   0.0  0
 00R  CONST_32  O13   C12  N11  N10   180.00   0.0  0
 00R  CONST_33  C31   N07  C12  N11   180.00   0.0  0
 00R  CONST_35  H26   C26  C22  C05     0.00   0.0  0
 00R  CONST_36  HN23  N23  C22  C05     0.00   0.0  0
 00R  CONST_37  H40   C40  C41  C36   180.00   0.0  0
 00R  CONST_38  H38   C38  C37  C36   180.00   0.0  0
 00R  CONST_39  H41   C41  C36  C37   180.00   0.0  0
 00R  CONST_40  H39   C39  C38  C37   180.00   0.0  0
 00R  CONST_41  H37   C37  C38  C39   180.00   0.0  0
 00R  CONST_42  C17   C18  N20  C02   180.00   0.0  0
 00R  CONST_43  C31   N07  C08  O09     0.00   0.0  0
 00R  CONST_44  C31   N07  C12  O13     0.00   0.0  0
 00R  CONST_46  HN2A  N27  C24  N23   180.00   0.0  0
 00R  CONST_47  O19   C18  N20  C02     0.00   0.0  0
 00R  CONST_48  HN20  N20  C18  C17     0.00   0.0  0
 00R  Var_01    C05   C06  C01  C02    56.19  30.0  1
 00R  Var_02    C05   C04  C03  C02   -56.26  30.0  1
 00R  Var_03    C15   C14  N10  C08  -177.51  30.0  1
 00R  Var_04    C16   C15  C14  N10   -15.32  30.0  1
 00R  Var_05    C17   C16  C15  C14    -3.49  30.0  1
 00R  Var_06    C32   C31  N07  C08    78.52  30.0  3
 00R  Var_07    C41   C36  S33  C32   -87.58  30.0  3
 00R  Var_08    S33   C32  C31  N07   177.82  30.0  3
 00R  Var_09    C36   S33  C32  C31   178.65  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
 00R  chir_01  C02  C01  C03  N20  positiv
 00R  chir_02  C05  C04  C06  C22  negativ
 00R  chir_03  C17  N11  C16  C18  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
 00R  plan-1  C05   0.020
 00R  plan-1  C22   0.020
 00R  plan-1  N23   0.020
 00R  plan-1  C24   0.020
 00R  plan-1  N25   0.020
 00R  plan-1  C26   0.020
 00R  plan-1  N27   0.020
 00R  plan-1  H26   0.020
 00R  plan-1  HN23  0.020
 00R  plan-2  S33   0.020
 00R  plan-2  C36   0.020
 00R  plan-2  C37   0.020
 00R  plan-2  C38   0.020
 00R  plan-2  C39   0.020
 00R  plan-2  C40   0.020
 00R  plan-2  C41   0.020
 00R  plan-2  H37   0.020
 00R  plan-2  H38   0.020
 00R  plan-2  H39   0.020
 00R  plan-2  H40   0.020
 00R  plan-2  H41   0.020
 00R  plan-3  C02   0.020
 00R  plan-3  C17   0.020
 00R  plan-3  O19   0.020
 00R  plan-3  N20   0.020
 00R  plan-3  HN20  0.020
 00R  plan-3  C18   0.020
 00R  plan-4  C24   0.020
 00R  plan-4  N27   0.020
 00R  plan-4  HN27  0.020
 00R  plan-4  HN2A  0.020
 00R  plan-5  N07   0.020
 00R  plan-5  C08   0.020
 00R  plan-5  O09   0.020
 00R  plan-5  N10   0.020
 00R  plan-5  N11   0.020
 00R  plan-5  C12   0.020
 00R  plan-5  O13   0.020
 00R  plan-5  C14   0.020
 00R  plan-5  C17   0.020
 00R  plan-5  C31   0.020

