# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 20:31:30 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (5S)-2-{2-[(4-bromophenyl)sulfonyl]ethyl}-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-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: NC(=N)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4)C3=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
 IH1  IH1  (5S)-2-{2-[(4-bromophenyl)sulfonyl]ethyl}-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide  ligand  65  36  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IH1
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
 IH1  C27   C   CR6   0  -0.099  -3.3713   0.0383  -3.4170
 IH1  C28   C   CR16  0  -0.213  -2.3399   0.5075  -4.2194
 IH1  C29   C   CR16  0  -0.221  -1.0771  -0.0472  -4.0892
 IH1  C24   C   CR6   0  -0.173  -0.8705  -1.0572  -3.1608
 IH1  C25   C   CR16  0  -0.222  -1.9023  -1.5277  -2.3615
 IH1  C26   C   CR16  0  -0.213  -3.1659  -0.9741  -2.4891
 IH1  BR    BR  BR    0  -0.010  -5.0863   0.7906  -3.5923
 IH1  S     S   S     0   1.210   0.7507  -1.7468  -2.9794
 IH1  O1    O   OS    0  -0.660   1.4936  -1.5272  -4.2175
 IH1  O2    O   OS    0  -0.659   0.6282  -3.1071  -2.4622
 IH1  C23   C   CH2   0  -0.621   1.4847  -0.7292  -1.7018
 IH1  C22   C   CH2   0  -0.313   2.9119  -1.1879  -1.4084
 IH1  C13   C   CR16  0  -0.283   3.3873   0.7077   2.9609
 IH1  C14   C   CR16  0  -0.211   4.1653   1.9033   3.4362
 IH1  C15   C   CR16  0  -0.246   4.9818   2.5887   2.6465
 IH1  C16   C   C     0  -0.300   5.1806   2.2709   1.2015
 IH1  C19   C   CR5   0   0.743   3.9964   0.8507  -0.4647
 IH1  C21   C   CR5   0   0.735   3.3401  -0.7561   1.0028
 IH1  N17   N   N     0  -0.370   4.1926   1.2992   0.7994
 IH1  N18   N   N     0  -0.351   3.9341   0.2682   1.7014
 IH1  O21   O   OC    0  -0.469   2.8420  -1.7547   1.4656
 IH1  O19   O   OC    0  -0.482   4.2459   1.4236  -1.5025
 IH1  N20   N   NR5   0  -0.585   3.4608  -0.4164  -0.3247
 IH1  C1    C   CH2   0  -0.253  -0.1259   1.6811   4.0845
 IH1  C2    C   CH1   0  -0.268  -0.7943   0.9140   5.2197
 IH1  C3    C   CH2   0  -0.424  -2.2230   1.4130   5.4174
 IH1  C4    C   CH2   0  -0.428  -2.9291   0.6682   6.5435
 IH1  C5    C   CH1   0  -0.366  -2.9267  -0.8388   6.2985
 IH1  C6    C   CH2   0  -0.411  -1.4943  -1.3488   6.1009
 IH1  C7    C   CH2   0  -0.415  -0.7818  -0.5940   4.9846
 IH1  C8    C   C     0   0.406  -3.6094  -1.6167   7.4075
 IH1  N11   N   NH2   0  -0.805  -4.4356  -2.6051   6.9736
 IH1  N10   N   N     0  -0.661  -3.4592  -1.4117   8.6611
 IH1  HC28  H   HCR6  0   0.297  -2.5044   1.2941  -4.9426
 IH1  HC29  H   HCR6  0   0.297  -0.2718   0.3134  -4.7146
 IH1  HC25  H   HCR6  0   0.298  -1.7410  -2.3197  -1.6428
 IH1  HC26  H   HCR6  0   0.297  -3.9730  -1.3379  -1.8686
 IH1  H231  H   HCH2  0   0.319   0.8514  -0.8080  -0.8170
 IH1  H232  H   HCH2  0   0.320   1.4632   0.3018  -2.0579
 IH1  H221  H   HCH2  0   0.300   3.5506  -1.0671  -2.2812
 IH1  H222  H   HCH2  0   0.298   2.9352  -2.2371  -1.1208
 IH1  HC13  H   HCR6  0   0.333   3.5071  -0.1054   3.6817
 IH1  HC14  H   HCR6  0   0.284   4.0485   2.1800   4.4757
 IH1  HC15  H   HCR6  0   0.281   5.5503   3.4211   3.0398
 IH1  H161  H   H     0   0.288   5.0413   3.1660   0.5956
 IH1  H162  H   H     0   0.274   6.1999   1.9087   1.0242
 IH1  HC11  H   HCH2  0   0.246  -0.6175   1.4530   3.1388
 IH1  HC12  H   HCH2  0   0.250  -0.2306   2.7570   4.2539
 IH1  HC2   H   HCH1  0   0.225  -0.2405   1.1235   6.1457
 IH1  HC31  H   HCH2  0   0.218  -2.7876   1.2893   4.4859
 IH1  HC32  H   HCH2  0   0.237  -2.2175   2.4843   5.6352
 IH1  HC41  H   HCH2  0   0.245  -3.9556   1.0279   6.6452
 IH1  HC42  H   HCH2  0   0.215  -2.4221   0.8977   7.4865
 IH1  HC5   H   HCH1  0   0.241  -3.4761  -1.0228   5.3678
 IH1  HC61  H   HCH2  0   0.220  -0.9367  -1.2337   7.0361
 IH1  HC62  H   HCH2  0   0.240  -1.5066  -2.4181   5.8750
 IH1  HN9   H   HNH1  0   0.406   1.8264   1.3599   4.8030
 IH1  HC71  H   HCH2  0   0.215  -1.2683  -0.8133   4.0271
 IH1  HC72  H   HCH2  0   0.236   0.2455  -0.9565   4.8996
 IH1  H111  H   HNH2  0   0.378  -4.7368  -3.2952   7.6421
 IH1  H112  H   HNH2  0   0.391  -4.3591  -2.9285   6.0252
 IH1  HN10  H   H     0   0.320  -2.8443  -0.6226   8.8211
 IH1  C12   C   C     0   0.578   1.8872   1.0350   2.8106
 IH1  O12   O   O     0  -0.471   1.3500   0.9968   1.7165
 IH1  N9    N   NH1   0  -0.637   1.2771   1.3446   3.9569

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
 IH1  C27  C28   aromatic  1.388  0.020  1.388
 IH1  C27  C26   aromatic  1.389  0.020  1.389
 IH1  C27  BR    single    1.881  0.020  1.881
 IH1  C28  C29   aromatic  1.385  0.020  1.385
 IH1  C28  HC28  single    0.930  0.020  1.080
 IH1  C29  C24   aromatic  1.387  0.020  1.387
 IH1  C29  HC29  single    0.930  0.020  1.080
 IH1  C24  C25   aromatic  1.387  0.020  1.387
 IH1  C24  S     single    1.771  0.020  1.771
 IH1  C25  C26   aromatic  1.385  0.020  1.385
 IH1  C25  HC25  single    0.930  0.020  1.080
 IH1  C26  HC26  single    0.930  0.020  1.080
 IH1  S    O1    double    1.461  0.020  1.461
 IH1  S    O2    double    1.460  0.020  1.460
 IH1  S    C23   single    1.791  0.020  1.791
 IH1  C23  C22   single    1.527  0.020  1.527
 IH1  C23  H231  single    0.970  0.020  1.090
 IH1  C23  H232  single    0.970  0.020  1.090
 IH1  C22  N20   single    1.439  0.020  1.439
 IH1  C22  H221  single    0.970  0.020  1.090
 IH1  C22  H222  single    0.970  0.020  1.090
 IH1  C13  C14   single    1.504  0.020  1.504
 IH1  C13  N18   single    1.442  0.020  1.442
 IH1  C13  C12   single    1.543  0.020  1.543
 IH1  C13  HC13  single    0.970  0.020  1.090
 IH1  C14  C15   double    1.327  0.020  1.327
 IH1  C14  HC14  single    0.930  0.020  1.080
 IH1  C15  C16   single    1.493  0.020  1.493
 IH1  C15  HC15  single    0.930  0.020  1.080
 IH1  C16  N17   single    1.443  0.020  1.443
 IH1  C16  H161  single    0.970  0.020  1.090
 IH1  C16  H162  single    0.970  0.020  1.090
 IH1  C19  N17   aromatic  1.356  0.020  1.356
 IH1  C19  O19   double    1.211  0.020  1.211
 IH1  C19  N20   aromatic  1.383  0.020  1.383
 IH1  C21  N18   aromatic  1.375  0.020  1.375
 IH1  C21  O21   double    1.208  0.020  1.208
 IH1  C21  N20   aromatic  1.376  0.020  1.376
 IH1  N17  N18   aromatic  1.394  0.020  1.394
 IH1  C12  O12   double    1.219  0.020  1.219
 IH1  C12  N9    single    1.335  0.020  1.335
 IH1  C1   C2    single    1.524  0.020  1.524
 IH1  C1   N9    single    1.448  0.020  1.448
 IH1  C1   HC11  single    0.970  0.020  1.090
 IH1  C1   HC12  single    0.970  0.020  1.090
 IH1  C2   C3    single    1.526  0.020  1.526
 IH1  C2   C7    single    1.526  0.020  1.526
 IH1  C2   HC2   single    0.970  0.020  1.090
 IH1  C3   C4    single    1.524  0.020  1.524
 IH1  C3   HC31  single    0.970  0.020  1.090
 IH1  C3   HC32  single    0.970  0.020  1.090
 IH1  C4   C5    single    1.527  0.020  1.527
 IH1  C4   HC41  single    0.970  0.020  1.090
 IH1  C4   HC42  single    0.970  0.020  1.090
 IH1  C5   C6    single    1.533  0.020  1.533
 IH1  C5   C8    single    1.517  0.020  1.517
 IH1  C5   HC5   single    0.970  0.020  1.090
 IH1  C6   C7    single    1.524  0.020  1.524
 IH1  C6   HC61  single    0.970  0.020  1.090
 IH1  C6   HC62  single    0.970  0.020  1.090
 IH1  N9   HN9   single    0.860  0.020  1.020
 IH1  C7   HC71  single    0.970  0.020  1.090
 IH1  C7   HC72  single    0.970  0.020  1.090
 IH1  C8   N11   single    1.359  0.020  1.359
 IH1  C8   N10   double    1.279  0.020  1.279
 IH1  N11  H111  single    0.890  0.020  1.040
 IH1  N11  H112  single    0.890  0.020  1.040
 IH1  N10  HN10  single    0.890  0.020  1.040

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
 IH1  BR    C27  C26   119.26  3.000
 IH1  BR    C27  C28   119.23  3.000
 IH1  C26   C27  C28   121.51  3.000
 IH1  HC28  C28  C29   119.53  3.000
 IH1  HC28  C28  C27   121.29  3.000
 IH1  C29   C28  C27   119.18  3.000
 IH1  HC29  C29  C24   121.26  3.000
 IH1  HC29  C29  C28   119.40  3.000
 IH1  C24   C29  C28   119.35  3.000
 IH1  S     C24  C25   119.32  3.000
 IH1  S     C24  C29   119.23  3.000
 IH1  C25   C24  C29   121.44  3.000
 IH1  HC25  C25  C26   119.33  3.000
 IH1  HC25  C25  C24   121.35  3.000
 IH1  C26   C25  C24   119.32  3.000
 IH1  HC26  C26  C25   119.57  3.000
 IH1  HC26  C26  C27   121.23  3.000
 IH1  C25   C26  C27   119.20  3.000
 IH1  C23   S    O2    108.12  3.000
 IH1  C23   S    O1    108.11  3.000
 IH1  O2    S    O1    118.88  3.000
 IH1  C23   S    C24   103.12  3.000
 IH1  O2    S    C24   108.80  3.000
 IH1  O1    S    C24   108.68  3.000
 IH1  H232  C23  H231  108.75  3.000
 IH1  H232  C23  C22   111.40  3.000
 IH1  H231  C23  C22   111.41  3.000
 IH1  H232  C23  S     107.22  3.000
 IH1  H231  C23  S     107.44  3.000
 IH1  C22   C23  S     110.45  3.000
 IH1  H222  C22  H221  107.84  3.000
 IH1  H222  C22  N20   108.04  3.000
 IH1  H221  C22  N20   108.70  3.000
 IH1  H222  C22  C23   111.12  3.000
 IH1  H221  C22  C23   111.16  3.000
 IH1  N20   C22  C23   109.88  3.000
 IH1  HC13  C13  C12   109.19  3.000
 IH1  HC13  C13  N18   107.93  3.000
 IH1  C12   C13  N18   110.39  3.000
 IH1  HC13  C13  C14   109.04  3.000
 IH1  C12   C13  C14   111.42  3.000
 IH1  N18   C13  C14   108.80  3.000
 IH1  HC14  C14  C15   120.41  3.000
 IH1  HC14  C14  C13   116.82  3.000
 IH1  C15   C14  C13   122.76  3.000
 IH1  HC15  C15  C16   116.46  3.000
 IH1  HC15  C15  C14   120.29  3.000
 IH1  C16   C15  C14   123.24  3.000
 IH1  H162  C16  H161  107.47  3.000
 IH1  H162  C16  N17   111.66  3.000
 IH1  H161  C16  N17   108.10  3.000
 IH1  H162  C16  C15   110.53  3.000
 IH1  H161  C16  C15   110.26  3.000
 IH1  N17   C16  C15   108.78  3.000
 IH1  N20   C19  O19   126.86  3.000
 IH1  N20   C19  N17   105.36  3.000
 IH1  O19   C19  N17   127.78  3.000
 IH1  N20   C21  O21   127.59  3.000
 IH1  N20   C21  N18   105.57  3.000
 IH1  O21   C21  N18   126.82  3.000
 IH1  N18   N17  C19   109.38  3.000
 IH1  N18   N17  C16   116.40  3.000
 IH1  C19   N17  C16   125.58  3.000
 IH1  N17   N18  C21   107.60  3.000
 IH1  N17   N18  C13   114.21  3.000
 IH1  C21   N18  C13   120.47  3.000
 IH1  C21   N20  C19   110.97  3.000
 IH1  C21   N20  C22   124.12  3.000
 IH1  C19   N20  C22   124.25  3.000
 IH1  HC12  C1   HC11  107.28  3.000
 IH1  HC12  C1   N9    109.56  3.000
 IH1  HC11  C1   N9    108.17  3.000
 IH1  HC12  C1   C2    109.73  3.000
 IH1  HC11  C1   C2    110.06  3.000
 IH1  N9    C1   C2    111.92  3.000
 IH1  HC2   C2   C7    108.30  3.000
 IH1  HC2   C2   C3    107.47  3.000
 IH1  C7    C2   C3    110.53  3.000
 IH1  HC2   C2   C1    108.09  3.000
 IH1  C7    C2   C1    112.27  3.000
 IH1  C3    C2   C1    110.02  3.000
 IH1  HC32  C3   HC31  106.41  3.000
 IH1  HC32  C3   C4    109.52  3.000
 IH1  HC31  C3   C4    109.52  3.000
 IH1  HC32  C3   C2    109.97  3.000
 IH1  HC31  C3   C2    109.58  3.000
 IH1  C4    C3   C2    111.70  3.000
 IH1  HC42  C4   HC41  106.61  3.000
 IH1  HC42  C4   C5    110.14  3.000
 IH1  HC41  C4   C5    109.96  3.000
 IH1  HC42  C4   C3    108.63  3.000
 IH1  HC41  C4   C3    110.08  3.000
 IH1  C5    C4   C3    111.30  3.000
 IH1  HC5   C5   C8    108.00  3.000
 IH1  HC5   C5   C6    107.63  3.000
 IH1  C8    C5   C6    110.13  3.000
 IH1  HC5   C5   C4    107.52  3.000
 IH1  C8    C5   C4    112.84  3.000
 IH1  C6    C5   C4    110.52  3.000
 IH1  HC62  C6   HC61  106.56  3.000
 IH1  HC62  C6   C7    109.78  3.000
 IH1  HC61  C6   C7    109.59  3.000
 IH1  HC62  C6   C5    109.97  3.000
 IH1  HC61  C6   C5    109.32  3.000
 IH1  C7    C6   C5    111.49  3.000
 IH1  HC72  C7   HC71  106.43  3.000
 IH1  HC72  C7   C6    109.40  3.000
 IH1  HC71  C7   C6    109.46  3.000
 IH1  HC72  C7   C2    110.33  3.000
 IH1  HC71  C7   C2    109.19  3.000
 IH1  C6    C7   C2    111.88  3.000
 IH1  N10   C8   N11   120.05  3.000
 IH1  N10   C8   C5    125.56  3.000
 IH1  N11   C8   C5    114.40  3.000
 IH1  H112  N11  H111  115.39  3.000
 IH1  H112  N11  C8    119.27  3.000
 IH1  H111  N11  C8    117.93  3.000
 IH1  HN10  N10  C8    110.54  3.000
 IH1  N9    C12  O12   125.20  3.000
 IH1  N9    C12  C13   114.20  3.000
 IH1  O12   C12  C13   120.60  3.000
 IH1  HN9   N9   C1    116.74  3.000
 IH1  HN9   N9   C12   118.35  3.000
 IH1  C1    N9   C12   124.90  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
 IH1  CONST_01  C24   C29  C28  C27     0.00   0.0  0
 IH1  CONST_02  C24   C25  C26  C27     0.00   0.0  0
 IH1  CONST_03  C25   C26  C27  C28     0.00   0.0  0
 IH1  CONST_04  C25   C24  C29  C28     0.00   0.0  0
 IH1  CONST_05  C26   C27  C28  C29     0.00   0.0  0
 IH1  CONST_06  C26   C25  C24  C29     0.00   0.0  0
 IH1  CONST_07  C21   N18  N17  C19     0.00   0.0  0
 IH1  CONST_08  N18   C21  N20  C19     0.00   0.0  0
 IH1  CONST_09  N17   C19  N20  C21     0.00   0.0  0
 IH1  CONST_10  N20   C21  N18  N17     0.00   0.0  0
 IH1  CONST_11  N20   C19  N17  N18     0.00   0.0  0
 IH1  CONST_12  S     C24  C29  C28   180.00   0.0  0
 IH1  CONST_13  BR    C27  C28  C29   180.00   0.0  0
 IH1  CONST_14  BR    C27  C26  C25   180.00   0.0  0
 IH1  CONST_15  S     C24  C25  C26   180.00   0.0  0
 IH1  CONST_16  N17   C19  N20  C22   180.00   0.0  0
 IH1  CONST_17  N18   C21  N20  C22   180.00   0.0  0
 IH1  CONST_20  O21   C21  N20  C19   180.00   0.0  0
 IH1  CONST_21  O19   C19  N20  C21   180.00   0.0  0
 IH1  CONST_22  O21   C21  N18  N17   180.00   0.0  0
 IH1  CONST_23  O19   C19  N17  N18   180.00   0.0  0
 IH1  CONST_24  HC29  C29  C28  C27   180.00   0.0  0
 IH1  CONST_25  HC25  C25  C26  C27   180.00   0.0  0
 IH1  CONST_26  HC26  C26  C27  C28   180.00   0.0  0
 IH1  CONST_27  HC28  C28  C29  C24   180.00   0.0  0
 IH1  CONST_28  O19   C19  N20  C22     0.00   0.0  0
 IH1  CONST_29  O21   C21  N20  C22     0.00   0.0  0
 IH1  CONST_30  C1    N9   C12  C13   180.00   0.0  0
 IH1  CONST_31  HN9   N9   C12  C13     0.00   0.0  0
 IH1  CONST_32  H111  N11  C8   C5    180.00   0.0  0
 IH1  CONST_34  HN10  N10  C8   C5      0.00   0.0  0
 IH1  CONST_35  C1    N9   C12  O12     0.00   0.0  0
 IH1  Var_01    C16   C15  C14  C13     1.89  30.0  1
 IH1  Var_02    N17   C16  C15  C14     9.97  30.0  1
 IH1  Var_03    C19   N17  C16  C15   174.50  30.0  1
 IH1  Var_04    C5    C4   C3   C2    -56.38  30.0  1
 IH1  Var_05    C5    C6   C7   C2     55.21  30.0  1
 IH1  Var_06    O1    S    C24  C29   -23.62  30.0  2
 IH1  Var_07    C19   N20  C22  C23   -80.82  30.0  2
 IH1  Var_08    C22   C23  S    C24   180.00  30.0  3
 IH1  Var_09    N20   C22  C23  S    -176.49  30.0  3
 IH1  Var_10    C2    C1   N9   C12   132.04  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
 IH1  chir_01  C13  C14  N18  C12  positiv
 IH1  chir_02  C2   C1   C3   C7   negativ
 IH1  chir_03  C5   C4   C6   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
 IH1  plan-1  C27   0.020
 IH1  plan-1  C28   0.020
 IH1  plan-1  C29   0.020
 IH1  plan-1  C24   0.020
 IH1  plan-1  C25   0.020
 IH1  plan-1  C26   0.020
 IH1  plan-1  BR    0.020
 IH1  plan-1  S     0.020
 IH1  plan-1  HC28  0.020
 IH1  plan-1  HC29  0.020
 IH1  plan-1  HC25  0.020
 IH1  plan-1  HC26  0.020
 IH1  plan-2  C5    0.020
 IH1  plan-2  C8    0.020
 IH1  plan-2  N11   0.020
 IH1  plan-2  N10   0.020
 IH1  plan-2  H111  0.020
 IH1  plan-2  H112  0.020
 IH1  plan-2  HN10  0.020
 IH1  plan-3  C22   0.020
 IH1  plan-3  C13   0.020
 IH1  plan-3  C16   0.020
 IH1  plan-3  C19   0.020
 IH1  plan-3  C21   0.020
 IH1  plan-3  N17   0.020
 IH1  plan-3  N18   0.020
 IH1  plan-3  O21   0.020
 IH1  plan-3  O19   0.020
 IH1  plan-3  N20   0.020
 IH1  plan-4  C13   0.020
 IH1  plan-4  C1    0.020
 IH1  plan-4  HN9   0.020
 IH1  plan-4  C12   0.020
 IH1  plan-4  O12   0.020
 IH1  plan-4  N9    0.020

