# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 10:40:57 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1~{H}-indazol-6-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)c2ccc3c([nH]nc3c4ccc(cc4)N5CC[NH2+]CC5)c2
#
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
 47I  47I  "4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol"  ligand  51  28  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_47I
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
 47I  O1   O  OH1   0  -0.626  88.5949   4.2502  17.8308
 47I  C18  C  CR6   0   0.346  88.2373   3.7039  16.6535
 47I  C23  C  CR16  0  -0.367  87.9143   2.3565  16.5108
 47I  C22  C  CR16  0  -0.293  87.5513   1.8571  15.2708
 47I  C21  C  CR6   0   0.064  87.4975   2.6741  14.1418
 47I  C20  C  CR16  0  -0.296  87.8235   4.0227  14.3048
 47I  C19  C  CR16  0  -0.321  88.1905   4.5356  15.5362
 47I  C2   C  CR6   0   0.079  87.1035   2.1325  12.8264
 47I  C3   C  CR16  0  -0.319  86.2997   2.9101  11.9546
 47I  C4   C  CR16  0  -0.329  85.8845   2.4428  10.7307
 47I  C6   C  CR56  0  -0.118  86.2640   1.1525  10.3347
 47I  C7   C  CR56  0   0.451  87.0826   0.4008  11.1947
 47I  N2   N  NR15  0  -0.553  87.3293  -0.7611  10.5502
 47I  N1   N  N     0  -0.257  86.7248  -0.8222   9.3644
 47I  C1   C  CR16  0  -0.372  87.5094   0.8687  12.4392
 47I  C5   C  CR5   0   0.207  86.0728   0.3072   9.1947
 47I  C11  C  CR6   0   0.042  85.3011   0.5471   7.9766
 47I  C10  C  CR16  0  -0.277  85.6147  -0.1098   6.7858
 47I  C9   C  CR16  0  -0.337  84.8789   0.0861   5.6330
 47I  C12  C  CR16  0  -0.320  84.2057   1.4095   7.9571
 47I  C13  C  CR16  0  -0.327  83.4553   1.6102   6.8126
 47I  C8   C  CR6   0   0.394  83.7720   0.9499   5.6171
 47I  N3   N  NT    0  -0.538  83.0411   1.1273   4.4641
 47I  C15  C  CH2   0  -0.379  82.0952   2.1966   4.2774
 47I  C16  C  CH2   0  -0.288  83.0276   0.1228   3.4210
 47I  C17  C  CH2   0  -0.368  81.6533   0.0779   2.7589
 47I  N4   N  NT2   1  -0.651  80.6082   0.2961   3.7970
 47I  C14  C  CH2   0  -0.291  80.6674   1.6741   4.3955
 47I  H21  H  HCR6  0   0.271  87.9337   1.6960  17.3705
 47I  H20  H  HCR6  0   0.256  87.2829   0.8108  15.1926
 47I  H19  H  HCR6  0   0.254  87.8108   4.6879  13.4503
 47I  H18  H  HCR6  0   0.263  88.4479   5.5829  15.6344
 47I  H2   H  HCR6  0   0.251  85.9844   3.8959  12.2711
 47I  H3   H  HCR6  0   0.252  85.2753   3.0726  10.0965
 47I  H4   H  HNR5  0   0.414  87.8696  -1.5462  10.8764
 47I  H1   H  HCR6  0   0.266  88.1530   0.2660  13.0675
 47I  H6   H  HCR6  0   0.246  86.4670  -0.7763   6.7495
 47I  H5   H  HCR6  0   0.270  85.1928  -0.4221   4.7309
 47I  H7   H  HCR6  0   0.248  83.8902   1.9130   8.8614
 47I  H8   H  HCR6  0   0.263  82.5955   2.2631   6.8777
 47I  H12  H  HCH2  0   0.290  82.2497   2.6476   3.2937
 47I  H11  H  HCH2  0   0.301  82.2509   2.9968   4.9959
 47I  H14  H  HCH2  0   0.269  83.2341  -0.8556   3.8586
 47I  H13  H  HCH2  0   0.266  83.7796   0.2985   2.6441
 47I  H15  H  HCH2  0   0.310  81.5152   0.8445   1.9993
 47I  H16  H  HCH2  0   0.325  81.4787  -0.8918   2.2998
 47I  H17  H  HNT2  0   0.482  79.6836   0.1341   3.3961
 47I  H9   H  HCH2  0   0.302  79.9656   2.3025   3.8526
 47I  H10  H  HCH2  0   0.302  80.3418   1.5865   5.4290
 47I  H24  H  HOH1  0   0.474  88.5892   3.5850  18.5286
 47I  H23  H  HNT2  0   0.472  80.7074  -0.4083   4.5313

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
 47I  C17  C16  single    1.526  0.020  1.526
 47I  C17  N4   single    1.489  0.020  1.489
 47I  C16  N3   single    1.448  0.020  1.448
 47I  N4   C14  single    1.503  0.020  1.503
 47I  C15  C14  single    1.525  0.020  1.525
 47I  C15  N3   single    1.440  0.020  1.440
 47I  N3   C8   single    1.377  0.020  1.377
 47I  C8   C9   aromatic  1.404  0.020  1.404
 47I  C8   C13  aromatic  1.402  0.020  1.402
 47I  C9   C10  aromatic  1.382  0.020  1.382
 47I  C13  C12  aromatic  1.383  0.020  1.383
 47I  C10  C11  aromatic  1.396  0.020  1.396
 47I  C12  C11  aromatic  1.394  0.020  1.394
 47I  C11  C5   single    1.462  0.020  1.462
 47I  C5   N1   aromatic  1.315  0.020  1.315
 47I  C5   C6   aromatic  1.432  0.020  1.432
 47I  N1   N2   aromatic  1.332  0.020  1.332
 47I  C6   C4   aromatic  1.402  0.020  1.402
 47I  C6   C7   aromatic  1.405  0.020  1.405
 47I  N2   C7   aromatic  1.351  0.020  1.351
 47I  C4   C3   aromatic  1.374  0.020  1.374
 47I  C7   C1   aromatic  1.396  0.020  1.396
 47I  C3   C2   aromatic  1.418  0.020  1.418
 47I  C1   C2   aromatic  1.383  0.020  1.383
 47I  C2   C21  single    1.476  0.020  1.476
 47I  C21  C20  aromatic  1.397  0.020  1.397
 47I  C21  C22  aromatic  1.395  0.020  1.395
 47I  C20  C19  aromatic  1.384  0.020  1.384
 47I  C22  C23  aromatic  1.385  0.020  1.385
 47I  C19  C18  aromatic  1.394  0.020  1.394
 47I  C23  C18  aromatic  1.393  0.020  1.393
 47I  C18  O1   single    1.346  0.020  1.346
 47I  C23  H21  single    0.930  0.020  1.080
 47I  C22  H20  single    0.930  0.020  1.080
 47I  C20  H19  single    0.930  0.020  1.080
 47I  C19  H18  single    0.930  0.020  1.080
 47I  C3   H2   single    0.930  0.020  1.080
 47I  C4   H3   single    0.930  0.020  1.080
 47I  N2   H4   single    0.860  0.020  1.020
 47I  C1   H1   single    0.930  0.020  1.080
 47I  C10  H6   single    0.930  0.020  1.080
 47I  C9   H5   single    0.930  0.020  1.080
 47I  C12  H7   single    0.930  0.020  1.080
 47I  C13  H8   single    0.930  0.020  1.080
 47I  C15  H12  single    0.970  0.020  1.090
 47I  C15  H11  single    0.970  0.020  1.090
 47I  C16  H14  single    0.970  0.020  1.090
 47I  C16  H13  single    0.970  0.020  1.090
 47I  C17  H15  single    0.970  0.020  1.090
 47I  C17  H16  single    0.970  0.020  1.090
 47I  N4   H17  single    0.890  0.020  1.040
 47I  C14  H9   single    0.970  0.020  1.090
 47I  C14  H10  single    0.970  0.020  1.090
 47I  O1   H24  single    0.850  0.020  0.980
 47I  N4   H23  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
 47I  H24  O1   C18  110.57  3.000
 47I  C19  C18  C23  119.17  3.000
 47I  C23  C18  O1   122.94  3.000
 47I  C19  C18  O1   117.90  3.000
 47I  H21  C23  C22  119.66  3.000
 47I  H21  C23  C18  120.26  3.000
 47I  C22  C23  C18  120.08  3.000
 47I  H20  C22  C21  119.86  3.000
 47I  H20  C22  C23  118.55  3.000
 47I  C21  C22  C23  121.57  3.000
 47I  C2   C21  C20  121.36  3.000
 47I  C20  C21  C22  117.52  3.000
 47I  C2   C21  C22  121.12  3.000
 47I  H19  C20  C19  118.53  3.000
 47I  H19  C20  C21  119.88  3.000
 47I  C19  C20  C21  121.58  3.000
 47I  H18  C19  C20  120.16  3.000
 47I  H18  C19  C18  119.76  3.000
 47I  C20  C19  C18  120.08  3.000
 47I  C1   C2   C3   119.70  3.000
 47I  C1   C2   C21  120.43  3.000
 47I  C3   C2   C21  119.87  3.000
 47I  H2   C3   C4   118.82  3.000
 47I  H2   C3   C2   119.00  3.000
 47I  C4   C3   C2   122.16  3.000
 47I  H3   C4   C6   121.51  3.000
 47I  H3   C4   C3   119.63  3.000
 47I  C6   C4   C3   118.86  3.000
 47I  C5   C6   C7   104.43  3.000
 47I  C7   C6   C4   118.50  3.000
 47I  C5   C6   C4   137.05  3.000
 47I  C1   C7   N2   131.09  3.000
 47I  C1   C7   C6   122.97  3.000
 47I  N2   C7   C6   105.93  3.000
 47I  H4   N2   N1   119.72  3.000
 47I  H4   N2   C7   127.85  3.000
 47I  N1   N2   C7   112.40  3.000
 47I  C5   N1   N2   107.48  3.000
 47I  H1   C1   C7   120.82  3.000
 47I  H1   C1   C2   121.39  3.000
 47I  C7   C1   C2   117.78  3.000
 47I  C11  C5   N1   120.67  3.000
 47I  N1   C5   C6   109.76  3.000
 47I  C11  C5   C6   129.57  3.000
 47I  C12  C11  C10  117.11  3.000
 47I  C12  C11  C5   121.86  3.000
 47I  C10  C11  C5   121.01  3.000
 47I  H6   C10  C9   118.60  3.000
 47I  H6   C10  C11  119.69  3.000
 47I  C9   C10  C11  121.71  3.000
 47I  H5   C9   C8   120.54  3.000
 47I  H5   C9   C10  118.33  3.000
 47I  C8   C9   C10  121.10  3.000
 47I  H7   C12  C13  117.76  3.000
 47I  H7   C12  C11  120.34  3.000
 47I  C13  C12  C11  121.84  3.000
 47I  H8   C13  C8   121.01  3.000
 47I  H8   C13  C12  117.97  3.000
 47I  C8   C13  C12  120.98  3.000
 47I  N3   C8   C13  122.25  3.000
 47I  C13  C8   C9   117.27  3.000
 47I  N3   C8   C9   120.49  3.000
 47I  C16  N3   C15  114.56  3.000
 47I  C15  N3   C8   123.58  3.000
 47I  C16  N3   C8   121.25  3.000
 47I  H11  C15  H12  105.72  3.000
 47I  H11  C15  C14  109.59  3.000
 47I  H12  C15  C14  110.08  3.000
 47I  H11  C15  N3   111.54  3.000
 47I  H12  C15  N3   109.28  3.000
 47I  C14  C15  N3   110.53  3.000
 47I  H13  C16  H14  107.36  3.000
 47I  H13  C16  C17  108.38  3.000
 47I  H14  C16  C17  108.54  3.000
 47I  H13  C16  N3   113.15  3.000
 47I  H14  C16  N3   109.34  3.000
 47I  C17  C16  N3   109.95  3.000
 47I  H16  C17  H15  108.26  3.000
 47I  H16  C17  N4   108.21  3.000
 47I  H15  C17  N4   107.12  3.000
 47I  H16  C17  C16  110.74  3.000
 47I  H15  C17  C16  113.36  3.000
 47I  N4   C17  C16  108.98  3.000
 47I  H23  N4   H17  105.11  3.000
 47I  H23  N4   C14  109.98  3.000
 47I  H17  N4   C14  109.72  3.000
 47I  H23  N4   C17  109.37  3.000
 47I  H17  N4   C17  109.80  3.000
 47I  C14  N4   C17  112.59  3.000
 47I  H10  C14  H9   109.14  3.000
 47I  H10  C14  N4   107.03  3.000
 47I  H9   C14  N4   107.79  3.000
 47I  H10  C14  C15  112.44  3.000
 47I  H9   C14  C15  111.57  3.000
 47I  N4   C14  C15  108.67  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
 47I  CONST_01  C21  C20  C19  C18     0.00   0.0  0
 47I  CONST_02  C21  C22  C23  C18     0.00   0.0  0
 47I  CONST_03  C2   C21  C22  C23   180.00   0.0  0
 47I  CONST_04  C20  C21  C22  C23     0.00   0.0  0
 47I  CONST_05  C20  C19  C18  C23     0.00   0.0  0
 47I  CONST_08  C19  C20  C21  C22     0.00   0.0  0
 47I  CONST_09  C19  C18  C23  C22     0.00   0.0  0
 47I  CONST_10  C4   C3   C2   C21   180.00   0.0  0
 47I  CONST_11  C7   C1   C2   C21   180.00   0.0  0
 47I  CONST_14  C2   C21  C20  C19   180.00   0.0  0
 47I  CONST_15  C6   C4   C3   C2      0.00   0.0  0
 47I  CONST_16  C6   C7   C1   C2      0.00   0.0  0
 47I  CONST_17  N2   C7   C1   C2    180.00   0.0  0
 47I  CONST_18  C5   C6   C4   C3    180.00   0.0  0
 47I  CONST_19  C7   C6   C4   C3      0.00   0.0  0
 47I  CONST_20  C7   C1   C2   C3      0.00   0.0  0
 47I  CONST_21  C11  C5   C6   C4      0.00   0.0  0
 47I  CONST_22  N1   C5   C6   C4    180.00   0.0  0
 47I  CONST_23  N2   C7   C6   C4    180.00   0.0  0
 47I  CONST_24  C1   C7   C6   C4      0.00   0.0  0
 47I  CONST_25  C1   C2   C3   C4      0.00   0.0  0
 47I  CONST_28  N2   N1   C5   C6      0.00   0.0  0
 47I  CONST_29  N1   N2   C7   C6      0.00   0.0  0
 47I  CONST_30  C11  C5   C6   C7    180.00   0.0  0
 47I  CONST_31  N1   C5   C6   C7      0.00   0.0  0
 47I  CONST_32  C5   N1   N2   C7      0.00   0.0  0
 47I  CONST_33  C11  C5   N1   N2    180.00   0.0  0
 47I  CONST_34  C5   C6   C7   N2      0.00   0.0  0
 47I  CONST_37  C1   C7   N2   N1    180.00   0.0  0
 47I  CONST_38  C5   C6   C7   C1    180.00   0.0  0
 47I  CONST_39  C9   C10  C11  C5    180.00   0.0  0
 47I  CONST_40  C13  C12  C11  C5    180.00   0.0  0
 47I  CONST_41  C8   C9   C10  C11     0.00   0.0  0
 47I  CONST_42  C8   C13  C12  C11     0.00   0.0  0
 47I  CONST_43  C13  C8   C9   C10     0.00   0.0  0
 47I  CONST_44  C13  C12  C11  C10     0.00   0.0  0
 47I  CONST_45  C12  C13  C8   C9      0.00   0.0  0
 47I  CONST_46  C12  C11  C10  C9      0.00   0.0  0
 47I  CONST_47  N3   C8   C9   C10   180.00   0.0  0
 47I  CONST_48  N3   C8   C13  C12   180.00   0.0  0
 47I  CONST_49  C20  C19  C18  O1    180.00   0.0  0
 47I  CONST_50  C22  C23  C18  O1    180.00   0.0  0
 47I  CONST_51  H19  C20  C19  C18   180.00   0.0  0
 47I  CONST_52  H20  C22  C23  C18   180.00   0.0  0
 47I  CONST_53  H18  C19  C18  C23   180.00   0.0  0
 47I  CONST_54  H19  C20  C21  C22   180.00   0.0  0
 47I  CONST_55  H2   C3   C2   C21     0.00   0.0  0
 47I  CONST_56  H1   C1   C2   C21     0.00   0.0  0
 47I  CONST_57  H18  C19  C20  C21   180.00   0.0  0
 47I  CONST_58  H21  C23  C22  C21   180.00   0.0  0
 47I  CONST_59  H20  C22  C21  C20   180.00   0.0  0
 47I  CONST_60  H21  C23  C18  C19   180.00   0.0  0
 47I  CONST_61  H3   C4   C3   C2    180.00   0.0  0
 47I  CONST_62  H19  C20  C21  C2      0.00   0.0  0
 47I  CONST_63  H20  C22  C21  C2      0.00   0.0  0
 47I  CONST_64  H1   C1   C2   C3    180.00   0.0  0
 47I  CONST_65  H2   C3   C4   C6    180.00   0.0  0
 47I  CONST_66  H4   N2   C7   C6    180.00   0.0  0
 47I  CONST_67  H1   C1   C7   C6    180.00   0.0  0
 47I  CONST_68  H3   C4   C6   C7    180.00   0.0  0
 47I  CONST_69  H1   C1   C7   N2      0.00   0.0  0
 47I  CONST_70  H4   N2   C7   C1      0.00   0.0  0
 47I  CONST_71  H2   C3   C2   C1    180.00   0.0  0
 47I  CONST_72  H6   C10  C11  C5      0.00   0.0  0
 47I  CONST_73  H7   C12  C11  C5      0.00   0.0  0
 47I  CONST_74  H4   N2   N1   C5    180.00   0.0  0
 47I  CONST_75  H3   C4   C6   C5      0.00   0.0  0
 47I  CONST_76  H5   C9   C10  C11   180.00   0.0  0
 47I  CONST_77  H8   C13  C12  C11   180.00   0.0  0
 47I  CONST_78  H7   C12  C11  C10   180.00   0.0  0
 47I  CONST_79  H8   C13  C8   C9    180.00   0.0  0
 47I  CONST_80  H6   C10  C11  C12   180.00   0.0  0
 47I  CONST_81  H5   C9   C8   C13   180.00   0.0  0
 47I  CONST_82  H6   C10  C9   C8    180.00   0.0  0
 47I  CONST_83  H7   C12  C13  C8    180.00   0.0  0
 47I  CONST_84  H5   C9   C8   N3      0.00   0.0  0
 47I  CONST_85  H8   C13  C8   N3      0.00   0.0  0
 47I  Var_01    C16  N3   C8   C9     23.74  30.0  2
 47I  Var_02    C15  N3   C8   C9   -165.69  30.0  2
 47I  Var_03    C16  N3   C8   C13  -156.28  30.0  2
 47I  Var_04    C15  N3   C8   C13    14.29  30.0  2
 47I  Var_05    C17  C16  N3   C8    145.30  30.0  1
 47I  Var_06    C14  C15  N3   C8   -104.41  30.0  1
 47I  Var_07    N4   C17  C16  N3    -37.18  30.0  1
 47I  Var_08    N4   C14  C15  N3    -36.26  30.0  1
 47I  Var_09    C17  N4   C14  C15   -26.35  30.0  1
 47I  Var_10    C17  C16  N3   C15   -26.08  30.0  1
 47I  Var_11    C14  N4   C17  C16    65.64  30.0  1
 47I  Var_12    C14  C15  N3   C16    66.74  30.0  1
 47I  Var_13    H14  C16  N3   C8     26.22  30.0  1
 47I  Var_14    H13  C16  N3   C8    -93.37  30.0  1
 47I  Var_15    H12  C15  N3   C8    134.30  30.0  1
 47I  Var_16    H11  C15  N3   C8     17.77  30.0  1
 47I  Var_17    H15  C17  C16  N3     82.01  30.0  1
 47I  Var_18    H16  C17  C16  N3   -156.09  30.0  1
 47I  Var_19    H9   C14  C15  N3   -154.97  30.0  1
 47I  Var_20    H10  C14  C15  N3     82.02  30.0  1
 47I  Var_21    H17  N4   C14  C15  -148.96  30.0  1
 47I  Var_22    H23  N4   C14  C15    95.90  30.0  1
 47I  Var_23    H14  C16  N3   C15  -145.15  30.0  1
 47I  Var_24    H13  C16  N3   C15    95.25  30.0  1
 47I  Var_25    H17  N4   C17  C16  -171.79  30.0  1
 47I  Var_26    H23  N4   C17  C16   -56.95  30.0  1
 47I  Var_27    H12  C15  N3   C16   -54.55  30.0  1
 47I  Var_28    H11  C15  N3   C16  -171.08  30.0  1
 47I  Var_29    H9   C14  N4   C17    94.71  30.0  1
 47I  Var_30    H10  C14  N4   C17  -148.00  30.0  1
 47I  Var_31    H14  C16  C17  N4     82.38  30.0  1
 47I  Var_32    H13  C16  C17  N4   -161.32  30.0  1
 47I  Var_33    H12  C15  C14  N4     84.55  30.0  1
 47I  Var_34    H11  C15  C14  N4   -159.58  30.0  1
 47I  Var_35    H15  C17  N4   C14   -57.36  30.0  1
 47I  Var_36    H16  C17  N4   C14  -173.87  30.0  1

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
 47I  plan-1  O1   0.020
 47I  plan-1  C18  0.020
 47I  plan-1  C23  0.020
 47I  plan-1  C22  0.020
 47I  plan-1  C21  0.020
 47I  plan-1  C20  0.020
 47I  plan-1  C19  0.020
 47I  plan-1  C2   0.020
 47I  plan-1  H21  0.020
 47I  plan-1  H20  0.020
 47I  plan-1  H19  0.020
 47I  plan-1  H18  0.020
 47I  plan-2  C5   0.020
 47I  plan-2  C11  0.020
 47I  plan-2  C10  0.020
 47I  plan-2  C9   0.020
 47I  plan-2  C12  0.020
 47I  plan-2  C13  0.020
 47I  plan-2  C8   0.020
 47I  plan-2  N3   0.020
 47I  plan-2  H6   0.020
 47I  plan-2  H5   0.020
 47I  plan-2  H7   0.020
 47I  plan-2  H8   0.020
 47I  plan-3  C21  0.020
 47I  plan-3  C2   0.020
 47I  plan-3  C3   0.020
 47I  plan-3  C4   0.020
 47I  plan-3  C6   0.020
 47I  plan-3  C7   0.020
 47I  plan-3  N2   0.020
 47I  plan-3  N1   0.020
 47I  plan-3  C1   0.020
 47I  plan-3  C5   0.020
 47I  plan-3  C11  0.020
 47I  plan-3  H2   0.020
 47I  plan-3  H3   0.020
 47I  plan-3  H4   0.020
 47I  plan-3  H1   0.020

