# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 08:36:39 2021
#   Inital geometry file: a 143 line input string
#   Ligand name: ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc6ccccc56)c4F
#
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
 C9R  C9R  ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide  ligand  55  38  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C9R
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
 C9R  C10  C  CR66  0   0.102   7.9361  5.3484  17.7310
 C9R  C13  C  CR16  0  -0.239  10.5365  5.7289  18.6604
 C9R  C15  C  CR16  0  -0.304   8.1916  5.5087  19.1120
 C9R  C20  C  CR6   0   0.578   9.6425  1.2788  10.8047
 C9R  C22  C  CR6   0  -0.045  10.2595  2.4040  10.2791
 C9R  C26  C  CR5   0   0.174  11.6819  2.1258   7.0663
 C9R  C28  C  CR16  0  -0.215  13.0744  2.1442   5.0155
 C9R  C02  C  CR6   0   0.568  10.1441  3.6023  10.9647
 C9R  C03  C  CR6   0   0.170   9.4068  3.6998  12.1359
 C9R  C06  C  CR6   0  -0.240   8.6991  5.2029  15.4290
 C9R  C07  C  CR16  0  -0.237   7.4090  5.0346  15.0050
 C9R  C08  C  CR16  0  -0.254   6.3521  5.0140  15.9342
 C9R  C09  C  CR16  0  -0.291   6.6133  5.1641  17.2647
 C9R  C11  C  CR66  0   0.177   9.0179  5.3757  16.8085
 C9R  C12  C  CR16  0  -0.339  10.3248  5.5747  17.3167
 C9R  C14  C  CR16  0  -0.255   9.4649  5.6938  19.5718
 C9R  C18  C  CR16  0  -0.252   8.7927  2.5533  12.6236
 C9R  C19  C  CR16  0  -0.438   8.9104  1.3374  11.9711
 C9R  C27  C  CR6   0  -0.062  11.8463  1.9457   5.6288
 C9R  C29  C  CR56  0  -0.161  13.1333  1.9499   3.6431
 C9R  C30  C  CR56  0   0.545  11.9608  1.5703   2.9668
 C9R  C33  C  CR5   0   0.444  14.1073  2.0257   2.6055
 C9R  C35  C  CH3   0  -0.422  16.2149  2.3810   1.6536
 C9R  C37  C  CR16  0  -0.096  10.7444  1.5592   4.8334
 C9R  C38  C  CR15  0  -0.077  10.5491  2.1012   7.8393
 C9R  F21  F  F     0  -0.284   9.7667  0.1306  10.1462
 C9R  N04  N  NC1   0  -0.855   9.2866  4.9382  12.7884
 C9R  N23  N  NR5   0  -0.362  11.0023  2.3308   9.0876
 C9R  N24  N  N     0  -0.072  12.3229  2.4868   9.0969
 C9R  N25  N  N     0  -0.314  12.7322  2.3668   7.8913
 C9R  N31  N  NR15  0  -0.539  12.2837  1.4554   1.6678
 C9R  N32  N  N     0  -0.279  13.5892  1.7292   1.4476
 C9R  N36  N  N     0  -0.421  10.7736  1.3714   3.5313
 C9R  O16  O  OS    0  -0.643  10.5589  6.5711  14.2015
 C9R  O17  O  OS    0  -0.636  10.8945  4.0964  14.5143
 C9R  O34  O  O2    0  -0.464  15.3762  2.3560   2.8017
 C9R  S05  S  S     0   1.374  10.0210  5.2229  14.2412
 C9R  H1   H  HCR6  0   0.270  11.5440  5.8806  19.0243
 C9R  H2   H  HCR6  0   0.266   7.3568  5.4830  19.8011
 C9R  H3   H  HCR6  0   0.272  13.9452  2.4399   5.5861
 C9R  H4   H  HCR6  0   0.289   7.1861  4.9175  13.9537
 C9R  H5   H  HCR6  0   0.275   5.3399  4.8762  15.5806
 C9R  H6   H  HCR6  0   0.271   5.8055  5.1469  17.9856
 C9R  H7   H  HCR6  0   0.259  11.1816  5.6124  16.6607
 C9R  H8   H  HCR6  0   0.267   9.6525  5.8146  20.6302
 C9R  H9   H  HCR6  0   0.299   8.2045  2.6082  13.5300
 C9R  H10  H  HCR6  0   0.307   8.4321  0.4497  12.3605
 C9R  H11  H  HCH3  0   0.251  17.2009  2.6742   2.0028
 C9R  H12  H  HCH3  0   0.232  16.2748  1.3987   1.1818
 C9R  H13  H  HCH3  0   0.233  15.8610  3.1040   0.9167
 C9R  H14  H  HCR6  0   0.259   9.7820  1.3928   5.3064
 C9R  H15  H  HCR5  0   0.318   9.5037  1.9655   7.6211
 C9R  H16  H  HNC1  0   0.441   9.1193  5.7670  12.2305
 C9R  H17  H  HNR5  0   0.422  11.6898  1.1865   0.9005
 C9R  F01  F  F     0  -0.268  10.7385  4.6794  10.4721

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
 C9R  C35  O34  single    1.422  0.020  1.422
 C9R  N32  N31  aromatic  1.352  0.020  1.352
 C9R  N32  C33  aromatic  1.303  0.020  1.303
 C9R  N31  C30  aromatic  1.343  0.020  1.343
 C9R  C33  O34  single    1.326  0.020  1.326
 C9R  C33  C29  aromatic  1.425  0.020  1.425
 C9R  C30  C29  aromatic  1.406  0.020  1.406
 C9R  C30  N36  aromatic  1.330  0.020  1.330
 C9R  C29  C28  aromatic  1.387  0.020  1.387
 C9R  N36  C37  aromatic  1.316  0.020  1.316
 C9R  C28  C27  aromatic  1.387  0.020  1.387
 C9R  C37  C27  aromatic  1.413  0.020  1.413
 C9R  C27  C26  single    1.458  0.020  1.458
 C9R  C26  N25  aromatic  1.357  0.020  1.357
 C9R  C26  C38  aromatic  1.372  0.020  1.372
 C9R  N25  N24  aromatic  1.279  0.020  1.279
 C9R  C38  N23  aromatic  1.348  0.020  1.348
 C9R  N24  N23  aromatic  1.330  0.020  1.330
 C9R  N23  C22  single    1.406  0.020  1.406
 C9R  F21  C20  single    1.329  0.020  1.329
 C9R  C22  C20  aromatic  1.387  0.020  1.387
 C9R  C22  C02  aromatic  1.385  0.020  1.385
 C9R  F01  C02  single    1.325  0.020  1.325
 C9R  C20  C19  aromatic  1.378  0.020  1.378
 C9R  C02  C03  aromatic  1.387  0.020  1.387
 C9R  C19  C18  aromatic  1.385  0.020  1.385
 C9R  C03  N04  single    1.405  0.020  1.405
 C9R  C03  C18  aromatic  1.389  0.020  1.389
 C9R  N04  S05  single    1.653  0.020  1.653
 C9R  C07  C08  aromatic  1.408  0.020  1.408
 C9R  C07  C06  aromatic  1.368  0.020  1.368
 C9R  C08  C09  aromatic  1.364  0.020  1.364
 C9R  S05  C06  single    1.777  0.020  1.777
 C9R  S05  O16  double    1.452  0.020  1.452
 C9R  S05  O17  double    1.452  0.020  1.452
 C9R  C06  C11  aromatic  1.426  0.020  1.426
 C9R  C09  C10  aromatic  1.415  0.020  1.415
 C9R  C11  C10  aromatic  1.422  0.020  1.422
 C9R  C11  C12  aromatic  1.416  0.020  1.416
 C9R  C10  C15  aromatic  1.414  0.020  1.414
 C9R  C12  C13  aromatic  1.369  0.020  1.369
 C9R  C15  C14  aromatic  1.366  0.020  1.366
 C9R  C13  C14  aromatic  1.407  0.020  1.407
 C9R  C13  H1   single    0.930  0.020  1.080
 C9R  C15  H2   single    0.930  0.020  1.080
 C9R  C28  H3   single    0.930  0.020  1.080
 C9R  C07  H4   single    0.930  0.020  1.080
 C9R  C08  H5   single    0.930  0.020  1.080
 C9R  C09  H6   single    0.930  0.020  1.080
 C9R  C12  H7   single    0.930  0.020  1.080
 C9R  C14  H8   single    0.930  0.020  1.080
 C9R  C18  H9   single    0.930  0.020  1.080
 C9R  C19  H10  single    0.930  0.020  1.080
 C9R  C35  H11  single    0.970  0.020  1.090
 C9R  C35  H12  single    0.970  0.020  1.090
 C9R  C35  H13  single    0.970  0.020  1.090
 C9R  C37  H14  single    0.930  0.020  1.080
 C9R  C38  H15  single    0.930  0.020  1.080
 C9R  N04  H16  single    0.890  0.020  1.040
 C9R  N31  H17  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
 C9R  C11  C10  C09  120.01  3.000
 C9R  C11  C10  C15  119.61  3.000
 C9R  C09  C10  C15  120.39  3.000
 C9R  H1   C13  C14  119.65  3.000
 C9R  H1   C13  C12  119.34  3.000
 C9R  C14  C13  C12  121.00  3.000
 C9R  H2   C15  C14  120.50  3.000
 C9R  H2   C15  C10  118.66  3.000
 C9R  C14  C15  C10  120.83  3.000
 C9R  F21  C20  C19  120.37  3.000
 C9R  C19  C20  C22  121.50  3.000
 C9R  F21  C20  C22  118.13  3.000
 C9R  N23  C22  C02  120.55  3.000
 C9R  C02  C22  C20  118.51  3.000
 C9R  N23  C22  C20  120.93  3.000
 C9R  N25  C26  C38  107.45  3.000
 C9R  C38  C26  C27  130.28  3.000
 C9R  N25  C26  C27  122.27  3.000
 C9R  H3   C28  C29  121.71  3.000
 C9R  H3   C28  C27  121.23  3.000
 C9R  C29  C28  C27  117.06  3.000
 C9R  F01  C02  C03  119.67  3.000
 C9R  C03  C02  C22  121.52  3.000
 C9R  F01  C02  C22  118.80  3.000
 C9R  N04  C03  C18  121.78  3.000
 C9R  C18  C03  C02  118.25  3.000
 C9R  N04  C03  C02  119.97  3.000
 C9R  S05  C06  C11  118.60  3.000
 C9R  C11  C06  C07  121.69  3.000
 C9R  S05  C06  C07  119.71  3.000
 C9R  H4   C07  C08  119.05  3.000
 C9R  H4   C07  C06  120.61  3.000
 C9R  C08  C07  C06  120.34  3.000
 C9R  H5   C08  C09  120.82  3.000
 C9R  H5   C08  C07  119.28  3.000
 C9R  C09  C08  C07  119.90  3.000
 C9R  H6   C09  C08  120.31  3.000
 C9R  H6   C09  C10  118.70  3.000
 C9R  C08  C09  C10  120.99  3.000
 C9R  C12  C11  C06  124.77  3.000
 C9R  C12  C11  C10  118.16  3.000
 C9R  C06  C11  C10  117.07  3.000
 C9R  H7   C12  C11  121.27  3.000
 C9R  H7   C12  C13  118.01  3.000
 C9R  C11  C12  C13  120.72  3.000
 C9R  H8   C14  C15  120.40  3.000
 C9R  H8   C14  C13  119.93  3.000
 C9R  C15  C14  C13  119.68  3.000
 C9R  H9   C18  C19  119.04  3.000
 C9R  H9   C18  C03  119.51  3.000
 C9R  C19  C18  C03  121.44  3.000
 C9R  H10  C19  C18  120.91  3.000
 C9R  H10  C19  C20  120.32  3.000
 C9R  C18  C19  C20  118.77  3.000
 C9R  C37  C27  C28  118.74  3.000
 C9R  C37  C27  C26  120.06  3.000
 C9R  C28  C27  C26  121.20  3.000
 C9R  C33  C29  C30  103.54  3.000
 C9R  C30  C29  C28  118.58  3.000
 C9R  C33  C29  C28  137.88  3.000
 C9R  N36  C30  N31  127.76  3.000
 C9R  N36  C30  C29  125.51  3.000
 C9R  N31  C30  C29  106.73  3.000
 C9R  O34  C33  N32  124.67  3.000
 C9R  O34  C33  C29  124.03  3.000
 C9R  N32  C33  C29  111.30  3.000
 C9R  H13  C35  H12  108.79  3.000
 C9R  H13  C35  H11  109.43  3.000
 C9R  H12  C35  H11  109.40  3.000
 C9R  H13  C35  O34  111.44  3.000
 C9R  H12  C35  O34  111.44  3.000
 C9R  H11  C35  O34  106.29  3.000
 C9R  H14  C37  N36  115.41  3.000
 C9R  H14  C37  C27  119.23  3.000
 C9R  N36  C37  C27  125.36  3.000
 C9R  H15  C38  N23  122.40  3.000
 C9R  H15  C38  C26  133.63  3.000
 C9R  N23  C38  C26  103.96  3.000
 C9R  H16  N04  S05  114.62  3.000
 C9R  H16  N04  C03  118.66  3.000
 C9R  S05  N04  C03  121.48  3.000
 C9R  N24  N23  C38  111.12  3.000
 C9R  N24  N23  C22  120.84  3.000
 C9R  C38  N23  C22  128.04  3.000
 C9R  N25  N24  N23  107.47  3.000
 C9R  N24  N25  C26  110.00  3.000
 C9R  H17  N31  N32  119.97  3.000
 C9R  H17  N31  C30  128.17  3.000
 C9R  N32  N31  C30  111.86  3.000
 C9R  N31  N32  C33  106.58  3.000
 C9R  C37  N36  C30  114.74  3.000
 C9R  C35  O34  C33  116.70  3.000
 C9R  O17  S05  O16  120.19  3.000
 C9R  O17  S05  N04  107.40  3.000
 C9R  O16  S05  N04  107.49  3.000
 C9R  O17  S05  C06  108.25  3.000
 C9R  O16  S05  C06  107.72  3.000
 C9R  N04  S05  C06  104.78  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
 C9R  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 C9R  CONST_02  C07  C06  C11  C10     0.00   0.0  0
 C9R  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 C9R  CONST_04  C13  C14  C15  C10     0.00   0.0  0
 C9R  CONST_05  C06  C11  C12  C13   180.00   0.0  0
 C9R  CONST_06  C08  C09  C10  C15   180.00   0.0  0
 C9R  CONST_07  C06  C11  C10  C15   180.00   0.0  0
 C9R  CONST_08  C12  C11  C10  C15     0.00   0.0  0
 C9R  CONST_09  C12  C13  C14  C15     0.00   0.0  0
 C9R  CONST_12  C03  C02  C22  C20     0.00   0.0  0
 C9R  CONST_13  C03  C18  C19  C20     0.00   0.0  0
 C9R  CONST_14  C26  C38  N23  C22   180.00   0.0  0
 C9R  CONST_15  N25  N24  N23  C22   180.00   0.0  0
 C9R  CONST_16  C18  C19  C20  C22     0.00   0.0  0
 C9R  CONST_17  C18  C03  C02  C22     0.00   0.0  0
 C9R  CONST_18  C29  C28  C27  C26   180.00   0.0  0
 C9R  CONST_19  N36  C37  C27  C26   180.00   0.0  0
 C9R  CONST_20  N23  N24  N25  C26     0.00   0.0  0
 C9R  CONST_21  N24  N23  C38  C26     0.00   0.0  0
 C9R  CONST_22  N32  C33  C29  C28   180.00   0.0  0
 C9R  CONST_23  N31  C30  C29  C28   180.00   0.0  0
 C9R  CONST_24  N36  C30  C29  C28     0.00   0.0  0
 C9R  CONST_25  N36  C37  C27  C28     0.00   0.0  0
 C9R  CONST_26  N25  C26  C27  C28     0.00   0.0  0
 C9R  CONST_27  C38  C26  C27  C28   180.00   0.0  0
 C9R  CONST_30  C19  C20  C22  C02     0.00   0.0  0
 C9R  CONST_31  C19  C18  C03  C02     0.00   0.0  0
 C9R  CONST_32  N23  C22  C02  C03   180.00   0.0  0
 C9R  CONST_33  C09  C08  C07  C06     0.00   0.0  0
 C9R  CONST_34  C09  C10  C11  C06     0.00   0.0  0
 C9R  CONST_35  C12  C11  C06  C07   180.00   0.0  0
 C9R  CONST_36  C11  C06  C07  C08     0.00   0.0  0
 C9R  CONST_37  C11  C10  C09  C08     0.00   0.0  0
 C9R  CONST_38  C12  C11  C10  C09   180.00   0.0  0
 C9R  CONST_39  C14  C15  C10  C09   180.00   0.0  0
 C9R  CONST_40  C14  C15  C10  C11     0.00   0.0  0
 C9R  CONST_41  C14  C13  C12  C11     0.00   0.0  0
 C9R  CONST_42  N23  C22  C20  C19   180.00   0.0  0
 C9R  CONST_43  C33  C29  C28  C27   180.00   0.0  0
 C9R  CONST_44  C30  C29  C28  C27     0.00   0.0  0
 C9R  CONST_45  C30  N36  C37  C27     0.00   0.0  0
 C9R  CONST_46  N24  N25  C26  C27   180.00   0.0  0
 C9R  CONST_47  N23  C38  C26  C27   180.00   0.0  0
 C9R  CONST_48  N31  N32  C33  C29     0.00   0.0  0
 C9R  CONST_49  N32  N31  C30  C29     0.00   0.0  0
 C9R  CONST_50  C37  N36  C30  C29     0.00   0.0  0
 C9R  CONST_51  C37  C27  C28  C29     0.00   0.0  0
 C9R  CONST_52  C33  N32  N31  C30     0.00   0.0  0
 C9R  CONST_53  N32  C33  C29  C30     0.00   0.0  0
 C9R  CONST_54  N31  C30  C29  C33     0.00   0.0  0
 C9R  CONST_55  N36  C30  C29  C33   180.00   0.0  0
 C9R  CONST_56  N31  C30  N36  C37   180.00   0.0  0
 C9R  CONST_57  N25  C26  C27  C37   180.00   0.0  0
 C9R  CONST_58  C38  C26  C27  C37     0.00   0.0  0
 C9R  CONST_59  N24  N25  C26  C38     0.00   0.0  0
 C9R  CONST_60  N25  N24  N23  C38     0.00   0.0  0
 C9R  CONST_61  N25  C26  C38  N23     0.00   0.0  0
 C9R  CONST_62  N36  C30  N31  N32   180.00   0.0  0
 C9R  CONST_63  S05  C06  C11  C10   180.00   0.0  0
 C9R  CONST_64  F01  C02  C22  C20   180.00   0.0  0
 C9R  CONST_65  N04  C03  C02  C22   180.00   0.0  0
 C9R  CONST_66  O34  C33  C29  C28     0.00   0.0  0
 C9R  CONST_67  F21  C20  C22  C02   180.00   0.0  0
 C9R  CONST_68  S05  C06  C07  C08   180.00   0.0  0
 C9R  CONST_69  S05  C06  C11  C12     0.00   0.0  0
 C9R  CONST_70  F21  C20  C19  C18   180.00   0.0  0
 C9R  CONST_71  F01  C02  C03  C18   180.00   0.0  0
 C9R  CONST_72  N04  C03  C18  C19   180.00   0.0  0
 C9R  CONST_73  O34  C33  C29  C30   180.00   0.0  0
 C9R  CONST_74  N23  C22  C02  F01     0.00   0.0  0
 C9R  CONST_75  N23  C22  C20  F21     0.00   0.0  0
 C9R  CONST_76  O34  C33  N32  N31   180.00   0.0  0
 C9R  CONST_77  H5   C08  C09  C10   180.00   0.0  0
 C9R  CONST_78  H7   C12  C11  C10   180.00   0.0  0
 C9R  CONST_79  H8   C14  C15  C10   180.00   0.0  0
 C9R  CONST_80  H2   C15  C14  C13   180.00   0.0  0
 C9R  CONST_81  H6   C09  C10  C15     0.00   0.0  0
 C9R  CONST_82  H1   C13  C14  C15   180.00   0.0  0
 C9R  CONST_83  H9   C18  C19  C20   180.00   0.0  0
 C9R  CONST_84  H15  C38  N23  C22     0.00   0.0  0
 C9R  CONST_85  H10  C19  C20  C22   180.00   0.0  0
 C9R  CONST_86  H3   C28  C27  C26     0.00   0.0  0
 C9R  CONST_87  H14  C37  C27  C26     0.00   0.0  0
 C9R  CONST_88  H4   C07  C08  C09   180.00   0.0  0
 C9R  CONST_89  H17  N31  C30  C29   180.00   0.0  0
 C9R  Var_01    C06  S05  N04  C03  -106.26  30.0  3
 C9R  Var_02    N04  S05  C06  C07    -2.67  30.0  2
 C9R  Var_03    N32  C33  O34  C35    -0.07  30.0  1
 C9R  Var_04    H11  C35  O34  C33   179.64  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
 C9R  plan-1  C22  0.020
 C9R  plan-1  C26  0.020
 C9R  plan-1  C27  0.020
 C9R  plan-1  C38  0.020
 C9R  plan-1  N23  0.020
 C9R  plan-1  N24  0.020
 C9R  plan-1  N25  0.020
 C9R  plan-1  H15  0.020
 C9R  plan-2  C20  0.020
 C9R  plan-2  C22  0.020
 C9R  plan-2  C02  0.020
 C9R  plan-2  C03  0.020
 C9R  plan-2  C18  0.020
 C9R  plan-2  C19  0.020
 C9R  plan-2  F21  0.020
 C9R  plan-2  N04  0.020
 C9R  plan-2  N23  0.020
 C9R  plan-2  H9   0.020
 C9R  plan-2  H10  0.020
 C9R  plan-2  F01  0.020
 C9R  plan-3  C26  0.020
 C9R  plan-3  C28  0.020
 C9R  plan-3  C27  0.020
 C9R  plan-3  C29  0.020
 C9R  plan-3  C30  0.020
 C9R  plan-3  C33  0.020
 C9R  plan-3  C37  0.020
 C9R  plan-3  N31  0.020
 C9R  plan-3  N32  0.020
 C9R  plan-3  N36  0.020
 C9R  plan-3  O34  0.020
 C9R  plan-3  H3   0.020
 C9R  plan-3  H14  0.020
 C9R  plan-3  H17  0.020
 C9R  plan-4  C10  0.020
 C9R  plan-4  C13  0.020
 C9R  plan-4  C15  0.020
 C9R  plan-4  C06  0.020
 C9R  plan-4  C07  0.020
 C9R  plan-4  C08  0.020
 C9R  plan-4  C09  0.020
 C9R  plan-4  C11  0.020
 C9R  plan-4  C12  0.020
 C9R  plan-4  C14  0.020
 C9R  plan-4  S05  0.020
 C9R  plan-4  H1   0.020
 C9R  plan-4  H2   0.020
 C9R  plan-4  H4   0.020
 C9R  plan-4  H5   0.020
 C9R  plan-4  H6   0.020
 C9R  plan-4  H7   0.020
 C9R  plan-4  H8   0.020
 C9R  plan-5  C03  0.020
 C9R  plan-5  N04  0.020
 C9R  plan-5  S05  0.020
 C9R  plan-5  H16  0.020

