# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 06:13:06 2022
#   Inital geometry file: a 124 line input string
#   Ligand name: ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1[nH]nc(NC(=O)c2ccc(cc2)[S](=O)(=O)N3CCCC3)c1
#
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
 IB5  IB5  "~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide"
  ligand  50  26  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IB5
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
 IB5  N1   N  NR15  0  -0.503  11.2344  -14.0610  4.4119
 IB5  C7   C  CR16  0  -0.228   8.6981   -6.2821  4.0588
 IB5  C8   C  CR16  0  -0.252   9.6446   -7.2854  4.1607
 IB5  N2   N  N     0  -0.318  10.2612  -13.1647  4.5767
 IB5  C9   C  CH2   0  -0.268   6.1682   -4.5279  6.0841
 IB5  O1   O  OS    0  -0.647   6.8975   -4.0815  3.2539
 IB5  C1   C  CR5   0   0.471  10.7934  -12.0276  4.1721
 IB5  C5   C  CR16  0  -0.221   7.0547   -7.9149  3.3690
 IB5  C6   C  CR6   0  -0.197   7.4066   -6.6048  3.6593
 IB5  N3   N  NH1   0  -0.733   9.9910  -10.8934  4.1956
 IB5  C4   C  CR16  0  -0.281   8.0078   -8.9134  3.4848
 IB5  C3   C  CR6   0  -0.030   9.3068   -8.6068  3.8794
 IB5  O3   O  O     0  -0.450  11.5533   -9.3241  3.7135
 IB5  C2   C  C     0   0.526  10.3938   -9.6327  3.9234
 IB5  N4   N  NR5   0  -0.596   5.4688   -5.1859  4.9638
 IB5  C10  C  CH2   0  -0.480   5.6856   -5.3009  7.3082
 IB5  C11  C  CH2   0  -0.472   4.3230   -5.8373  6.8829
 IB5  C12  C  CH2   0  -0.268   4.5466   -6.2300  5.4297
 IB5  O2   O  OS    0  -0.648   5.1837   -5.7966  2.5695
 IB5  C13  C  CR15  0  -0.550  12.1234  -12.1923  3.7476
 IB5  C14  C  CR5   0   0.504  12.3696  -13.5412  3.9196
 IB5  C15  C  CT    0  -0.198  13.5972  -14.3470  3.5914
 IB5  C16  C  CH3   0  -0.634  14.8401  -13.5661  4.0272
 IB5  C17  C  CH3   0  -0.666  13.5770  -15.7025  4.3013
 IB5  C18  C  CH3   0  -0.624  13.6398  -14.5684  2.0738
 IB5  H1   H  HNR5  0   0.419  11.0564  -15.0211  4.6594
 IB5  H2   H  HCR6  0   0.288   8.9783   -5.2588  4.2682
 IB5  H3   H  HCR6  0   0.275  10.6553   -7.0342  4.4522
 IB5  H5   H  HCH2  0   0.256   5.8784   -3.4773  6.1272
 IB5  H6   H  HCR6  0   0.291   6.0590   -8.1640  3.0296
 IB5  H7   H  HNH1  0   0.416   9.0353  -11.0545  4.4780
 IB5  H8   H  HCR6  0   0.277   7.7247   -9.9226  3.2158
 IB5  H9   H  HCH2  0   0.244   6.3659   -6.1277  7.5213
 IB5  H10  H  HCH2  0   0.259   5.6412   -4.6688  8.1940
 IB5  H11  H  HCH2  0   0.245   3.5645   -5.0547  6.9505
 IB5  H12  H  HCH2  0   0.257   3.9874   -6.6823  7.4826
 IB5  H13  H  HCH2  0   0.266   3.6305   -6.2300  4.8423
 IB5  H14  H  HCH2  0   0.241   4.9988   -7.2265  5.3708
 IB5  H15  H  HCR5  0   0.269  12.8038  -11.4518  3.3705
 IB5  H16  H  HCH3  0   0.232  14.8413  -13.3900  5.1037
 IB5  H17  H  HCH3  0   0.233  15.7408  -14.1280  3.7747
 IB5  H18  H  HCH3  0   0.234  14.9034  -12.5994  3.5266
 IB5  H19  H  HCH3  0   0.238  13.5226  -15.5903  5.3854
 IB5  H20  H  HCH3  0   0.232  12.7414  -16.3259  3.9760
 IB5  H21  H  HCH3  0   0.245  14.4908  -16.2505  4.0696
 IB5  H22  H  HCH3  0   0.231  14.5261  -15.1444  1.8005
 IB5  H23  H  HCH3  0   0.231  12.7618  -15.1173  1.7297
 IB5  H24  H  HCH3  0   0.232  13.6765  -13.6200  1.5358
 IB5  S1   S  S     0   1.392   6.1870   -5.3229  3.5080
 IB5  H4   H  HCH2  0   0.257   7.2535   -4.5708  5.9821

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
 IB5  C18  C15  single    1.534  0.020  1.534
 IB5  O2   S1   double    1.453  0.020  1.453
 IB5  O1   S1   double    1.453  0.020  1.453
 IB5  C5   C4   aromatic  1.385  0.020  1.385
 IB5  C5   C6   aromatic  1.387  0.020  1.387
 IB5  C4   C3   aromatic  1.392  0.020  1.392
 IB5  O3   C2   double    1.218  0.020  1.218
 IB5  C15  C14  single    1.505  0.020  1.505
 IB5  C15  C17  single    1.530  0.020  1.530
 IB5  C15  C16  single    1.531  0.020  1.531
 IB5  C14  C13  aromatic  1.382  0.020  1.382
 IB5  C14  N1   aromatic  1.342  0.020  1.342
 IB5  C6   S1   single    1.776  0.020  1.776
 IB5  C6   C7   aromatic  1.390  0.020  1.390
 IB5  C13  C1   aromatic  1.406  0.020  1.406
 IB5  S1   N4   single    1.629  0.020  1.629
 IB5  N1   N2   aromatic  1.333  0.020  1.333
 IB5  C2   C3   single    1.495  0.020  1.495
 IB5  C2   N3   single    1.351  0.020  1.351
 IB5  C1   N2   aromatic  1.319  0.020  1.319
 IB5  C1   N3   single    1.390  0.020  1.390
 IB5  C3   C8   aromatic  1.393  0.020  1.393
 IB5  C7   C8   aromatic  1.383  0.020  1.383
 IB5  N4   C12  single    1.469  0.020  1.469
 IB5  N4   C9   single    1.475  0.020  1.475
 IB5  C12  C11  single    1.522  0.020  1.522
 IB5  C9   C10  single    1.526  0.020  1.526
 IB5  C11  C10  single    1.525  0.020  1.525
 IB5  N1   H1   single    0.860  0.020  1.020
 IB5  C7   H2   single    0.930  0.020  1.080
 IB5  C8   H3   single    0.930  0.020  1.080
 IB5  C9   H4   single    0.970  0.020  1.090
 IB5  C9   H5   single    0.970  0.020  1.090
 IB5  C5   H6   single    0.930  0.020  1.080
 IB5  N3   H7   single    0.860  0.020  1.020
 IB5  C4   H8   single    0.930  0.020  1.080
 IB5  C10  H9   single    0.970  0.020  1.090
 IB5  C10  H10  single    0.970  0.020  1.090
 IB5  C11  H11  single    0.970  0.020  1.090
 IB5  C11  H12  single    0.970  0.020  1.090
 IB5  C12  H13  single    0.970  0.020  1.090
 IB5  C12  H14  single    0.970  0.020  1.090
 IB5  C13  H15  single    0.930  0.020  1.080
 IB5  C16  H16  single    0.970  0.020  1.090
 IB5  C16  H17  single    0.970  0.020  1.090
 IB5  C16  H18  single    0.970  0.020  1.090
 IB5  C17  H19  single    0.970  0.020  1.090
 IB5  C17  H20  single    0.970  0.020  1.090
 IB5  C17  H21  single    0.970  0.020  1.090
 IB5  C18  H22  single    0.970  0.020  1.090
 IB5  C18  H23  single    0.970  0.020  1.090
 IB5  C18  H24  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
 IB5  H1   N1   C14  127.50  3.000
 IB5  H1   N1   N2   118.78  3.000
 IB5  C14  N1   N2   113.72  3.000
 IB5  H2   C7   C6   121.07  3.000
 IB5  H2   C7   C8   119.66  3.000
 IB5  C6   C7   C8   119.25  3.000
 IB5  H3   C8   C3   120.10  3.000
 IB5  H3   C8   C7   119.40  3.000
 IB5  C3   C8   C7   120.49  3.000
 IB5  C1   N2   N1   104.31  3.000
 IB5  H5   C9   H4   107.81  3.000
 IB5  H5   C9   C10  111.85  3.000
 IB5  H4   C9   C10  111.69  3.000
 IB5  H5   C9   N4   109.49  3.000
 IB5  H4   C9   N4   112.52  3.000
 IB5  C10  C9   N4   103.49  3.000
 IB5  C13  C1   N3   130.32  3.000
 IB5  N3   C1   N2   117.74  3.000
 IB5  C13  C1   N2   111.93  3.000
 IB5  H6   C5   C4   119.59  3.000
 IB5  H6   C5   C6   121.13  3.000
 IB5  C4   C5   C6   119.26  3.000
 IB5  S1   C6   C5   119.32  3.000
 IB5  S1   C6   C7   119.67  3.000
 IB5  C5   C6   C7   121.01  3.000
 IB5  H7   N3   C2   119.18  3.000
 IB5  H7   N3   C1   114.91  3.000
 IB5  C2   N3   C1   125.87  3.000
 IB5  H8   C4   C3   121.33  3.000
 IB5  H8   C4   C5   118.13  3.000
 IB5  C3   C4   C5   120.47  3.000
 IB5  C2   C3   C4   122.39  3.000
 IB5  C2   C3   C8   117.95  3.000
 IB5  C4   C3   C8   119.51  3.000
 IB5  O3   C2   C3   120.87  3.000
 IB5  C3   C2   N3   115.43  3.000
 IB5  O3   C2   N3   123.70  3.000
 IB5  C12  N4   S1   120.03  3.000
 IB5  C12  N4   C9   111.95  3.000
 IB5  S1   N4   C9   120.47  3.000
 IB5  H10  C10  H9   107.83  3.000
 IB5  H10  C10  C11  113.23  3.000
 IB5  H9   C10  C11  110.17  3.000
 IB5  H10  C10  C9   111.80  3.000
 IB5  H9   C10  C9   110.07  3.000
 IB5  C11  C10  C9   103.71  3.000
 IB5  H12  C11  H11  107.94  3.000
 IB5  H12  C11  C12  111.77  3.000
 IB5  H11  C11  C12  110.24  3.000
 IB5  H12  C11  C10  113.25  3.000
 IB5  H11  C11  C10  110.57  3.000
 IB5  C12  C11  C10  103.05  3.000
 IB5  H14  C12  H13  108.56  3.000
 IB5  H14  C12  C11  110.28  3.000
 IB5  H13  C12  C11  113.06  3.000
 IB5  H14  C12  N4   111.73  3.000
 IB5  H13  C12  N4   110.93  3.000
 IB5  C11  C12  N4   102.22  3.000
 IB5  H15  C13  C14  127.14  3.000
 IB5  H15  C13  C1   128.66  3.000
 IB5  C14  C13  C1   104.20  3.000
 IB5  C15  C14  C13  129.86  3.000
 IB5  C13  C14  N1   105.84  3.000
 IB5  C15  C14  N1   124.24  3.000
 IB5  C18  C15  C17  109.35  3.000
 IB5  C17  C15  C16  109.30  3.000
 IB5  C18  C15  C16  109.42  3.000
 IB5  C16  C15  C14  109.09  3.000
 IB5  C17  C15  C14  111.25  3.000
 IB5  C18  C15  C14  108.40  3.000
 IB5  H18  C16  H17  107.60  3.000
 IB5  H18  C16  H16  108.04  3.000
 IB5  H17  C16  H16  108.10  3.000
 IB5  H18  C16  C15  111.63  3.000
 IB5  H17  C16  C15  109.97  3.000
 IB5  H16  C16  C15  111.36  3.000
 IB5  H21  C17  H20  106.92  3.000
 IB5  H21  C17  H19  107.72  3.000
 IB5  H20  C17  H19  108.45  3.000
 IB5  H21  C17  C15  109.61  3.000
 IB5  H20  C17  C15  112.19  3.000
 IB5  H19  C17  C15  111.75  3.000
 IB5  H24  C18  H23  107.99  3.000
 IB5  H24  C18  H22  107.93  3.000
 IB5  H23  C18  H22  107.99  3.000
 IB5  H24  C18  C15  111.30  3.000
 IB5  H23  C18  C15  111.24  3.000
 IB5  H22  C18  C15  110.26  3.000
 IB5  O2   S1   N4   107.47  3.000
 IB5  N4   S1   C6   106.70  3.000
 IB5  O2   S1   C6   107.09  3.000
 IB5  N4   S1   O1   107.46  3.000
 IB5  C6   S1   O1   107.21  3.000
 IB5  O2   S1   O1   120.21  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
 IB5  CONST_01  C1   C13  C14  N1      0.00   0.0  0
 IB5  CONST_02  C13  C1   N2   N1      0.00   0.0  0
 IB5  CONST_03  C4   C5   C6   C7      0.00   0.0  0
 IB5  CONST_04  C4   C3   C8   C7      0.00   0.0  0
 IB5  CONST_05  C5   C4   C3   C8      0.00   0.0  0
 IB5  CONST_06  C5   C6   C7   C8      0.00   0.0  0
 IB5  CONST_07  C13  C14  N1   N2      0.00   0.0  0
 IB5  CONST_08  C14  C13  C1   N2      0.00   0.0  0
 IB5  CONST_09  C14  N1   N2   C1      0.00   0.0  0
 IB5  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 IB5  CONST_11  C3   C8   C7   C6      0.00   0.0  0
 IB5  CONST_12  N3   C1   N2   N1    180.00   0.0  0
 IB5  CONST_13  C2   C3   C8   C7    180.00   0.0  0
 IB5  CONST_14  S1   C6   C7   C8    180.00   0.0  0
 IB5  CONST_15  C15  C14  N1   N2    180.00   0.0  0
 IB5  CONST_16  C15  C14  C13  C1    180.00   0.0  0
 IB5  CONST_17  C2   C3   C4   C5    180.00   0.0  0
 IB5  CONST_18  C14  C13  C1   N3    180.00   0.0  0
 IB5  CONST_19  S1   C6   C5   C4    180.00   0.0  0
 IB5  CONST_20  H15  C13  C14  N1    180.00   0.0  0
 IB5  CONST_21  H6   C5   C6   C7    180.00   0.0  0
 IB5  CONST_22  H8   C4   C3   C8    180.00   0.0  0
 IB5  CONST_23  H15  C13  C1   N2    180.00   0.0  0
 IB5  CONST_24  H1   N1   N2   C1    180.00   0.0  0
 IB5  CONST_25  H2   C7   C6   C5    180.00   0.0  0
 IB5  CONST_26  H8   C4   C5   C6    180.00   0.0  0
 IB5  CONST_27  H3   C8   C7   C6    180.00   0.0  0
 IB5  CONST_28  H3   C8   C3   C4    180.00   0.0  0
 IB5  CONST_29  H6   C5   C4   C3    180.00   0.0  0
 IB5  CONST_30  H2   C7   C8   C3    180.00   0.0  0
 IB5  CONST_31  H1   N1   C14  C13   180.00   0.0  0
 IB5  CONST_32  C3   C2   N3   C1    180.00   0.0  0
 IB5  CONST_33  C2   N3   C1   N2    180.00   0.0  0
 IB5  CONST_34  C13  C1   N3   C2      0.00   0.0  0
 IB5  CONST_35  H7   N3   C1   N2      0.00   0.0  0
 IB5  CONST_36  H7   N3   C1   C13   180.00   0.0  0
 IB5  CONST_37  O3   C2   N3   C1      0.00   0.0  0
 IB5  CONST_38  H7   N3   C2   C3      0.00   0.0  0
 IB5  CONST_39  H7   N3   C2   O3    180.00   0.0  0
 IB5  Var_01    C11  C12  N4   C9     20.42  30.0  1
 IB5  Var_02    C12  C11  C10  C9     39.02  30.0  1
 IB5  Var_03    C10  C11  C12  N4    -35.99  30.0  1
 IB5  Var_04    C11  C10  C9   N4    -26.23  30.0  1
 IB5  Var_05    C12  N4   C9   C10     3.59  30.0  1
 IB5  Var_06    N4   S1   C6   C7    -89.38  30.0  2
 IB5  Var_07    C6   S1   N4   C9     74.98  30.0  2
 IB5  Var_08    N4   S1   C6   C5     90.95  30.0  2
 IB5  Var_09    C12  N4   S1   C6    -72.26  30.0  3
 IB5  Var_10    C11  C12  N4   S1    170.22  30.0  1
 IB5  Var_11    C10  C9   N4   S1   -146.06  30.0  1
 IB5  Var_12    H13  C12  N4   C9    141.22  30.0  1
 IB5  Var_13    H14  C12  N4   C9    -97.49  30.0  1
 IB5  Var_14    H11  C11  C10  C9    -78.77  30.0  1
 IB5  Var_15    H12  C11  C10  C9    159.95  30.0  1
 IB5  Var_16    H11  C11  C12  N4     82.04  30.0  1
 IB5  Var_17    H12  C11  C12  N4   -157.91  30.0  1
 IB5  Var_18    H9   C10  C9   N4     91.62  30.0  1
 IB5  Var_19    H10  C10  C9   N4   -148.57  30.0  1
 IB5  Var_20    H13  C12  C11  C10  -155.30  30.0  1
 IB5  Var_21    H14  C12  C11  C10    82.96  30.0  1
 IB5  Var_22    H4   C9   C10  C11  -147.51  30.0  1
 IB5  Var_23    H5   C9   C10  C11    91.54  30.0  1
 IB5  Var_24    H4   C9   N4   C12   124.32  30.0  1
 IB5  Var_25    H5   C9   N4   C12  -115.81  30.0  1
 IB5  Var_26    H9   C10  C11  C12   -78.75  30.0  1
 IB5  Var_27    H10  C10  C11  C12   160.41  30.0  1
 IB5  Var_28    C18  C15  C14  N1    101.23  30.0  2
 IB5  Var_29    C17  C15  C14  N1    -19.03  30.0  2
 IB5  Var_30    C16  C15  C14  N1   -139.68  30.0  2
 IB5  Var_31    O2   S1   C6   C7    155.77  30.0  2
 IB5  Var_32    O1   S1   C6   C7     25.50  30.0  2
 IB5  Var_33    O3   C2   C3   C8    -26.77  30.0  2
 IB5  Var_34    N3   C2   C3   C8    153.78  30.0  2
 IB5  Var_35    O2   S1   N4   C9   -170.44  30.0  2
 IB5  Var_36    O1   S1   N4   C9    -39.74  30.0  2
 IB5  Var_37    C5   C6   S1   O1   -154.16  30.0  2
 IB5  Var_38    C12  N4   S1   O1    173.03  30.0  3
 IB5  Var_39    O2   S1   C6   C5    -23.89  30.0  2
 IB5  Var_40    C4   C3   C2   N3    -30.57  30.0  2
 IB5  Var_41    O3   C2   C3   C4    148.88  30.0  2
 IB5  Var_42    O2   S1   N4   C12    42.33  30.0  2
 IB5  Var_43    C18  C15  C14  C13   -75.73  30.0  2
 IB5  Var_44    C17  C15  C14  C13   164.00  30.0  2
 IB5  Var_45    C16  C15  C14  C13    43.35  30.0  2
 IB5  Var_46    H13  C12  N4   S1    -68.98  30.0  1
 IB5  Var_47    H14  C12  N4   S1     52.31  30.0  1
 IB5  Var_48    H4   C9   N4   S1    -25.34  30.0  1
 IB5  Var_49    H5   C9   N4   S1     94.54  30.0  1
 IB5  Var_50    H22  C18  C15  C14   179.51  30.0  3
 IB5  Var_51    H23  C18  C15  C14   -60.71  30.0  3
 IB5  Var_52    H24  C18  C15  C14    59.76  30.0  3
 IB5  Var_53    H19  C17  C15  C14   -58.95  30.0  3
 IB5  Var_54    H20  C17  C15  C14    63.11  30.0  3
 IB5  Var_55    H21  C17  C15  C14  -178.29  30.0  3
 IB5  Var_56    H16  C16  C15  C14    61.50  30.0  3
 IB5  Var_57    H17  C16  C15  C14  -178.70  30.0  3
 IB5  Var_58    H18  C16  C15  C14   -59.35  30.0  3
 IB5  Var_59    H22  C18  C15  C16    60.64  30.0  3
 IB5  Var_60    H23  C18  C15  C16  -179.58  30.0  3
 IB5  Var_61    H24  C18  C15  C16   -59.11  30.0  3
 IB5  Var_62    H19  C17  C15  C16    61.58  30.0  3
 IB5  Var_63    H20  C17  C15  C16  -176.36  30.0  3
 IB5  Var_64    H21  C17  C15  C16   -57.76  30.0  3
 IB5  Var_65    H22  C18  C15  C17   -59.05  30.0  3
 IB5  Var_66    H23  C18  C15  C17    60.73  30.0  3
 IB5  Var_67    H24  C18  C15  C17  -178.80  30.0  3
 IB5  Var_68    H16  C16  C15  C17   -60.33  30.0  3
 IB5  Var_69    H17  C16  C15  C17    59.46  30.0  3
 IB5  Var_70    H18  C16  C15  C17   178.81  30.0  3
 IB5  Var_71    H19  C17  C15  C18  -178.65  30.0  3
 IB5  Var_72    H20  C17  C15  C18   -56.60  30.0  3
 IB5  Var_73    H21  C17  C15  C18    62.01  30.0  3
 IB5  Var_74    H16  C16  C15  C18   179.95  30.0  3
 IB5  Var_75    H17  C16  C15  C18   -60.26  30.0  3
 IB5  Var_76    H18  C16  C15  C18    59.09  30.0  3

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
 IB5  plan-1  N1   0.020
 IB5  plan-1  N2   0.020
 IB5  plan-1  C1   0.020
 IB5  plan-1  N3   0.020
 IB5  plan-1  C13  0.020
 IB5  plan-1  C14  0.020
 IB5  plan-1  C15  0.020
 IB5  plan-1  H1   0.020
 IB5  plan-1  H15  0.020
 IB5  plan-2  C7   0.020
 IB5  plan-2  C8   0.020
 IB5  plan-2  C5   0.020
 IB5  plan-2  C6   0.020
 IB5  plan-2  C4   0.020
 IB5  plan-2  C3   0.020
 IB5  plan-2  C2   0.020
 IB5  plan-2  H2   0.020
 IB5  plan-2  H3   0.020
 IB5  plan-2  H6   0.020
 IB5  plan-2  H8   0.020
 IB5  plan-2  S1   0.020
 IB5  plan-3  C1   0.020
 IB5  plan-3  N3   0.020
 IB5  plan-3  C3   0.020
 IB5  plan-3  O3   0.020
 IB5  plan-3  C2   0.020
 IB5  plan-3  H7   0.020

