# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 08:12:43 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4
#
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
 C5W  C5W  '2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid'  ligand  63  35  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C5W
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
 C5W  C20  C  CR16  0  -0.413  -0.7853   1.2380  -0.6683
 C5W  C21  C  CR6   0   0.015  -0.1736   2.4551  -0.8375
 C5W  C22  C  CR5   0   0.481   1.1964   2.5687  -1.2975
 C5W  C24  C  CR15  0  -0.233   3.1205   3.2092  -1.8969
 C5W  C28  C  CH2   0  -0.286   4.9804   0.4825  -0.0589
 C5W  C29  C  CH2   0  -0.289   5.0668  -0.5126   1.0816
 C5W  N30  N  NT    0  -0.421   5.7840  -1.7152   0.6892
 C5W  O10  O  O     0  -0.427  -5.2674  -3.3265   2.5870
 C5W  C35  C  CH3   0  -0.680   6.7344  -3.8934   1.3681
 C5W  C25  C  CR5   0   0.330   3.1252   1.8587  -1.9384
 C5W  C06  C  CR6   0  -0.008  -2.7040  -0.2310  -0.0450
 C5W  C01  C  CH3   0  -0.420  -3.8982  -4.9173  -0.8401
 C5W  C19  C  CR6   0   0.095  -2.1236   1.1158  -0.1935
 C5W  C03  C  CR6   0   0.546  -3.7384  -2.7727   0.1308
 C5W  C05  C  CR16  0  -0.074  -2.4708  -1.2322  -0.9789
 C5W  C41  C  CR56  0   0.277  -2.2548   3.4964  -0.0428
 C5W  C07  C  CR16  0  -0.188  -3.5188  -0.5733   1.0303
 C5W  C34  C  CH3   0  -0.686   6.5610  -2.0457   3.0145
 C5W  C33  C  CH1   0  -0.045   5.9094  -2.6783   1.7868
 C5W  C37  C  CR56  0  -0.105  -0.9217   3.6183  -0.5232
 C5W  N39  N  NR15  0  -0.401  -1.8316   5.5427  -0.1209
 C5W  C38  C  CR15  0  -0.034  -0.6958   4.9900  -0.5538
 C5W  C31  C  CH2   0  -0.289   5.1411  -2.2902  -0.4808
 C5W  O36  O  O     0  -0.422   1.8887   1.4512  -1.5560
 C5W  C32  C  CH2   0  -0.288   5.0592  -1.2906  -1.6190
 C5W  N27  N  NT    0  -0.421   4.3264  -0.1122  -1.2051
 C5W  C42  C  CR16  0  -0.361  -2.8573   2.2320   0.1211
 C5W  N40  N  N     0  -0.312  -2.7945   4.6944   0.1964
 C5W  N23  N  N     0  -0.444   1.8821   3.6474  -1.4889
 C5W  N04  N  N     0  -0.456  -2.9731  -2.4538  -0.8938
 C5W  C08  C  CR6   0  -0.238  -4.0547  -1.8479   1.1515
 C5W  H1   H  HCR6  0   0.261  -0.2365   0.3284  -0.8751
 C5W  H2   H  HCR5  0   0.272   3.9265   3.8874  -2.1272
 C5W  H3   H  HCH2  0   0.268   3.7815   0.2681  -3.1660
 C5W  H4   H  HCH2  0   0.232   5.0535   1.3409  -2.5952
 C5W  H5   H  HCH2  0   0.242   4.4120   1.3505   0.2826
 C5W  H6   H  HCH2  0   0.195   5.9940   0.8395  -0.3120
 C5W  H7   H  HCH2  0   0.244   5.5852  -0.0217   1.9042
 C5W  H8   H  HCH2  0   0.188   4.0456  -0.7439   1.4327
 C5W  H10  H  HCH3  0   0.232   6.8905  -4.5481   2.2259
 C5W  H11  H  HCH3  0   0.234   6.2552  -4.4955   0.5970
 C5W  H12  H  HCH3  0   0.220   7.7141  -3.5850   0.9970
 C5W  H13  H  HCH3  0   0.251  -4.3947  -5.8460  -0.5729
 C5W  H14  H  HCH3  0   0.235  -4.2578  -4.5794  -1.8119
 C5W  H15  H  HCH3  0   0.236  -2.8228  -5.0844  -0.8999
 C5W  H16  H  HCR6  0   0.275  -1.8580  -1.0347  -1.8522
 C5W  H17  H  HCR6  0   0.282  -3.7125   0.1659   1.7956
 C5W  H18  H  HCH3  0   0.234   6.7642  -2.8145   3.7598
 C5W  H19  H  HCH3  0   0.221   7.5099  -1.5749   2.7481
 C5W  H20  H  HCH3  0   0.236   5.9325  -1.2974   3.4952
 C5W  H21  H  HCH1  0   0.186   4.9075  -3.0369   2.0861
 C5W  H22  H  HNR5  0   0.434  -2.0017   6.5334  -0.0264
 C5W  H23  H  HCR5  0   0.295   0.1569   5.5784  -0.8436
 C5W  H24  H  HCH2  0   0.243   5.7115  -3.1475  -0.8365
 C5W  H25  H  HCH2  0   0.188   4.1235  -2.6511  -0.2489
 C5W  H26  H  HCH2  0   0.194   6.0794  -1.0416  -1.9583
 C5W  H27  H  HCH2  0   0.239   4.5435  -1.7596  -2.4606
 C5W  H30  H  HCR6  0   0.267  -3.8815   2.1570   0.4650
 C5W  O1   O  OH1   0  -0.598  -5.1843  -1.1553   3.0690
 C5W  H9   H  HOH1  0   0.489  -5.7046  -1.4348   3.8368
 C5W  C26  C  CH2   0  -0.380   4.1289   0.8253  -2.2902
 C5W  C09  C  C     0   0.536  -4.8904  -2.2128   2.3191
 C5W  O02  O  O2    0  -0.446  -4.2319  -3.9970   0.1944

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
 C5W  O10  C09  double    1.206  0.020  1.206
 C5W  C35  C33  single    1.527  0.020  1.527
 C5W  C09  C08  single    1.482  0.020  1.482
 C5W  C33  C34  single    1.527  0.020  1.527
 C5W  C33  N30  single    1.466  0.020  1.466
 C5W  C31  N30  single    1.454  0.020  1.454
 C5W  C31  C32  single    1.517  0.020  1.517
 C5W  C08  C07  aromatic  1.388  0.020  1.388
 C5W  C08  C03  aromatic  1.413  0.020  1.413
 C5W  O02  C03  single    1.322  0.020  1.322
 C5W  O02  C01  single    1.424  0.020  1.424
 C5W  N30  C29  single    1.454  0.020  1.454
 C5W  C07  C06  aromatic  1.392  0.020  1.392
 C5W  C03  N04  aromatic  1.318  0.020  1.318
 C5W  C32  N27  single    1.448  0.020  1.448
 C5W  C29  C28  single    1.516  0.020  1.516
 C5W  N27  C28  single    1.447  0.020  1.447
 C5W  N27  C26  single    1.447  0.020  1.447
 C5W  C06  C19  single    1.474  0.020  1.474
 C5W  C06  C05  aromatic  1.389  0.020  1.389
 C5W  N04  C05  aromatic  1.324  0.020  1.324
 C5W  C24  N23  aromatic  1.375  0.020  1.375
 C5W  C24  C25  aromatic  1.351  0.020  1.351
 C5W  N23  C22  aromatic  1.293  0.020  1.293
 C5W  C20  C19  aromatic  1.425  0.020  1.425
 C5W  C20  C21  aromatic  1.373  0.020  1.373
 C5W  C19  C42  aromatic  1.372  0.020  1.372
 C5W  C25  O36  aromatic  1.357  0.020  1.357
 C5W  C25  C26  single    1.483  0.020  1.483
 C5W  C22  O36  aromatic  1.340  0.020  1.340
 C5W  C22  C21  single    1.450  0.020  1.450
 C5W  C21  C37  aromatic  1.418  0.020  1.418
 C5W  C42  C41  aromatic  1.410  0.020  1.410
 C5W  C37  C41  aromatic  1.422  0.020  1.422
 C5W  C37  C38  aromatic  1.391  0.020  1.391
 C5W  C41  N40  aromatic  1.336  0.020  1.336
 C5W  C38  N39  aromatic  1.335  0.020  1.335
 C5W  N40  N39  aromatic  1.322  0.020  1.322
 C5W  C20  H1   single    0.930  0.020  1.080
 C5W  C24  H2   single    0.930  0.020  1.080
 C5W  C26  H3   single    0.970  0.020  1.090
 C5W  C26  H4   single    0.970  0.020  1.090
 C5W  C28  H5   single    0.970  0.020  1.090
 C5W  C28  H6   single    0.970  0.020  1.090
 C5W  C29  H7   single    0.970  0.020  1.090
 C5W  C29  H8   single    0.970  0.020  1.090
 C5W  C35  H10  single    0.970  0.020  1.090
 C5W  C35  H11  single    0.970  0.020  1.090
 C5W  C35  H12  single    0.970  0.020  1.090
 C5W  C01  H13  single    0.970  0.020  1.090
 C5W  C01  H14  single    0.970  0.020  1.090
 C5W  C01  H15  single    0.970  0.020  1.090
 C5W  C05  H16  single    0.930  0.020  1.080
 C5W  C07  H17  single    0.930  0.020  1.080
 C5W  C34  H18  single    0.970  0.020  1.090
 C5W  C34  H19  single    0.970  0.020  1.090
 C5W  C34  H20  single    0.970  0.020  1.090
 C5W  C33  H21  single    0.970  0.020  1.090
 C5W  N39  H22  single    0.860  0.020  1.020
 C5W  C38  H23  single    0.930  0.020  1.080
 C5W  C31  H24  single    0.970  0.020  1.090
 C5W  C31  H25  single    0.970  0.020  1.090
 C5W  C32  H26  single    0.970  0.020  1.090
 C5W  C32  H27  single    0.970  0.020  1.090
 C5W  C42  H30  single    0.930  0.020  1.080
 C5W  C09  O1   single    1.329  0.020  1.329
 C5W  O1   H9   single    0.850  0.020  0.980

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
 C5W  H1   C20  C19  117.89  3.000
 C5W  H1   C20  C21  119.71  3.000
 C5W  C19  C20  C21  122.38  3.000
 C5W  C37  C21  C22  120.30  3.000
 C5W  C37  C21  C20  117.70  3.000
 C5W  C22  C21  C20  121.99  3.000
 C5W  N23  C22  O36  113.16  3.000
 C5W  O36  C22  C21  118.96  3.000
 C5W  N23  C22  C21  127.87  3.000
 C5W  H2   C24  N23  122.41  3.000
 C5W  H2   C24  C25  128.27  3.000
 C5W  N23  C24  C25  109.31  3.000
 C5W  H6   C28  H5   107.00  3.000
 C5W  H6   C28  N27  111.48  3.000
 C5W  H5   C28  N27  109.81  3.000
 C5W  H6   C28  C29  109.41  3.000
 C5W  H5   C28  C29  108.42  3.000
 C5W  N27  C28  C29  110.60  3.000
 C5W  H8   C29  H7   107.12  3.000
 C5W  H8   C29  N30  111.63  3.000
 C5W  H7   C29  N30  109.99  3.000
 C5W  H8   C29  C28  108.90  3.000
 C5W  H7   C29  C28  107.43  3.000
 C5W  N30  C29  C28  111.59  3.000
 C5W  C31  N30  C33  112.38  3.000
 C5W  C31  N30  C29  109.04  3.000
 C5W  C33  N30  C29  112.55  3.000
 C5W  H12  C35  H11  108.06  3.000
 C5W  H12  C35  H10  107.97  3.000
 C5W  H11  C35  H10  106.74  3.000
 C5W  H12  C35  C33  110.67  3.000
 C5W  H11  C35  C33  113.34  3.000
 C5W  H10  C35  C33  109.84  3.000
 C5W  O36  C25  C26  118.31  3.000
 C5W  C26  C25  C24  134.93  3.000
 C5W  O36  C25  C24  106.76  3.000
 C5W  C07  C06  C05  116.13  3.000
 C5W  C05  C06  C19  121.65  3.000
 C5W  C07  C06  C19  122.21  3.000
 C5W  H15  C01  H14  108.92  3.000
 C5W  H15  C01  H13  109.47  3.000
 C5W  H14  C01  H13  109.48  3.000
 C5W  H15  C01  O02  111.72  3.000
 C5W  H14  C01  O02  111.71  3.000
 C5W  H13  C01  O02  105.46  3.000
 C5W  C42  C19  C06  120.63  3.000
 C5W  C42  C19  C20  120.58  3.000
 C5W  C06  C19  C20  118.79  3.000
 C5W  C08  C03  N04  122.22  3.000
 C5W  N04  C03  O02  118.58  3.000
 C5W  C08  C03  O02  119.20  3.000
 C5W  H16  C05  N04  115.73  3.000
 C5W  H16  C05  C06  120.32  3.000
 C5W  N04  C05  C06  123.94  3.000
 C5W  N40  C41  C42  127.64  3.000
 C5W  N40  C41  C37  111.25  3.000
 C5W  C42  C41  C37  121.11  3.000
 C5W  H17  C07  C08  119.79  3.000
 C5W  H17  C07  C06  118.91  3.000
 C5W  C08  C07  C06  121.29  3.000
 C5W  H20  C34  H19  108.23  3.000
 C5W  H20  C34  H18  106.88  3.000
 C5W  H19  C34  H18  107.99  3.000
 C5W  H20  C34  C33  113.16  3.000
 C5W  H19  C34  C33  110.68  3.000
 C5W  H18  C34  C33  109.70  3.000
 C5W  H21  C33  C34  107.66  3.000
 C5W  H21  C33  C35  107.80  3.000
 C5W  C34  C33  C35  108.63  3.000
 C5W  H21  C33  N30  109.78  3.000
 C5W  C34  C33  N30  111.49  3.000
 C5W  C35  C33  N30  111.33  3.000
 C5W  C38  C37  C41  104.14  3.000
 C5W  C38  C37  C21  135.94  3.000
 C5W  C41  C37  C21  119.93  3.000
 C5W  H22  N39  N40  118.97  3.000
 C5W  H22  N39  C38  125.44  3.000
 C5W  N40  N39  C38  115.59  3.000
 C5W  H23  C38  N39  122.36  3.000
 C5W  H23  C38  C37  132.39  3.000
 C5W  N39  C38  C37  105.25  3.000
 C5W  H25  C31  H24  107.09  3.000
 C5W  H25  C31  C32  108.86  3.000
 C5W  H24  C31  C32  107.57  3.000
 C5W  H25  C31  N30  111.58  3.000
 C5W  H24  C31  N30  110.03  3.000
 C5W  C32  C31  N30  111.54  3.000
 C5W  C25  O36  C22  105.95  3.000
 C5W  H27  C32  H26  107.24  3.000
 C5W  H27  C32  N27  109.31  3.000
 C5W  H26  C32  N27  111.85  3.000
 C5W  H27  C32  C31  108.69  3.000
 C5W  H26  C32  C31  109.23  3.000
 C5W  N27  C32  C31  110.43  3.000
 C5W  C32  N27  C28  109.39  3.000
 C5W  C28  N27  C26  112.91  3.000
 C5W  C32  N27  C26  112.45  3.000
 C5W  H30  C42  C41  120.21  3.000
 C5W  H30  C42  C19  121.47  3.000
 C5W  C41  C42  C19  118.31  3.000
 C5W  N39  N40  C41  103.78  3.000
 C5W  C24  N23  C22  104.82  3.000
 C5W  C05  N04  C03  119.58  3.000
 C5W  C09  C08  C07  120.85  3.000
 C5W  C07  C08  C03  116.84  3.000
 C5W  C09  C08  C03  122.29  3.000
 C5W  H9   O1   C09  109.65  3.000
 C5W  H4   C26  H3   106.44  3.000
 C5W  H4   C26  N27  113.33  3.000
 C5W  H3   C26  N27  108.27  3.000
 C5W  H4   C26  C25  107.91  3.000
 C5W  H3   C26  C25  109.25  3.000
 C5W  N27  C26  C25  111.46  3.000
 C5W  O1   C09  C08  111.92  3.000
 C5W  O1   C09  O10  122.71  3.000
 C5W  C08  C09  O10  125.37  3.000
 C5W  C03  O02  C01  118.43  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
 C5W  CONST_03  C41  C42  C19  C20     0.00   0.0  0
 C5W  CONST_04  N23  C22  C21  C20   180.00   0.0  0
 C5W  CONST_05  O36  C22  C21  C20     0.00   0.0  0
 C5W  CONST_06  C41  C37  C21  C20     0.00   0.0  0
 C5W  CONST_07  C38  C37  C21  C20   180.00   0.0  0
 C5W  CONST_08  C06  C19  C20  C21   180.00   0.0  0
 C5W  CONST_09  C42  C19  C20  C21     0.00   0.0  0
 C5W  CONST_10  C24  N23  C22  C21   180.00   0.0  0
 C5W  CONST_11  C25  O36  C22  C21   180.00   0.0  0
 C5W  CONST_12  C42  C41  C37  C21     0.00   0.0  0
 C5W  CONST_13  N40  C41  C37  C21   180.00   0.0  0
 C5W  CONST_14  N39  C38  C37  C21   180.00   0.0  0
 C5W  CONST_15  C25  C24  N23  C22     0.00   0.0  0
 C5W  CONST_16  C24  C25  O36  C22     0.00   0.0  0
 C5W  CONST_17  C19  C20  C21  C22   180.00   0.0  0
 C5W  CONST_18  C41  C37  C21  C22   180.00   0.0  0
 C5W  CONST_19  C38  C37  C21  C22     0.00   0.0  0
 C5W  CONST_20  O36  C22  N23  C24     0.00   0.0  0
 C5W  CONST_21  N23  C22  O36  C25     0.00   0.0  0
 C5W  CONST_22  C03  C08  C07  C06     0.00   0.0  0
 C5W  CONST_23  C41  C42  C19  C06   180.00   0.0  0
 C5W  CONST_24  C03  N04  C05  C06     0.00   0.0  0
 C5W  CONST_25  C08  C07  C06  C19   180.00   0.0  0
 C5W  CONST_26  N04  C05  C06  C19   180.00   0.0  0
 C5W  CONST_27  C37  C21  C20  C19     0.00   0.0  0
 C5W  CONST_28  C37  C41  C42  C19     0.00   0.0  0
 C5W  CONST_29  N40  C41  C42  C19   180.00   0.0  0
 C5W  CONST_30  C08  C07  C06  C05     0.00   0.0  0
 C5W  CONST_32  C08  C03  N04  C05     0.00   0.0  0
 C5W  CONST_33  N39  C38  C37  C41     0.00   0.0  0
 C5W  CONST_34  C38  N39  N40  C41     0.00   0.0  0
 C5W  CONST_35  N04  C03  C08  C07     0.00   0.0  0
 C5W  CONST_37  N04  C05  C06  C07     0.00   0.0  0
 C5W  CONST_38  N23  C22  C21  C37     0.00   0.0  0
 C5W  CONST_39  O36  C22  C21  C37   180.00   0.0  0
 C5W  CONST_40  N39  N40  C41  C37     0.00   0.0  0
 C5W  CONST_41  N40  N39  C38  C37     0.00   0.0  0
 C5W  CONST_42  C42  C41  N40  N39   180.00   0.0  0
 C5W  CONST_43  C42  C41  C37  C38   180.00   0.0  0
 C5W  CONST_44  N40  C41  C37  C38     0.00   0.0  0
 C5W  CONST_45  N23  C24  C25  O36     0.00   0.0  0
 C5W  CONST_46  C26  C25  O36  C22   180.00   0.0  0
 C5W  CONST_47  N23  C24  C25  C26   180.00   0.0  0
 C5W  CONST_48  C07  C08  C03  O02   180.00   0.0  0
 C5W  CONST_49  C05  N04  C03  O02   180.00   0.0  0
 C5W  CONST_50  C09  C08  C07  C06   180.00   0.0  0
 C5W  CONST_51  N04  C03  C08  C09   180.00   0.0  0
 C5W  CONST_52  H30  C42  C19  C20   180.00   0.0  0
 C5W  CONST_53  H23  C38  C37  C21     0.00   0.0  0
 C5W  CONST_54  H2   C24  N23  C22   180.00   0.0  0
 C5W  CONST_55  H1   C20  C21  C22     0.00   0.0  0
 C5W  CONST_56  H17  C07  C06  C19     0.00   0.0  0
 C5W  CONST_57  H16  C05  C06  C19     0.00   0.0  0
 C5W  CONST_58  H22  N39  N40  C41   180.00   0.0  0
 C5W  CONST_59  H9   O1   C09  C08   180.00   0.0  0
 C5W  Var_01    C31  N30  C29  C28   -56.03  30.0  1
 C5W  Var_02    C31  C32  N27  C28    58.36  30.0  1
 C5W  Var_03    C32  C31  N30  C29    56.22  30.0  1
 C5W  Var_04    C32  N27  C28  C29   -58.24  30.0  1
 C5W  Var_05    N27  C32  C31  N30   -58.43  30.0  1
 C5W  Var_06    N27  C28  C29  N30    58.09  30.0  1
 C5W  Var_07    N27  C26  C25  C24   123.79  30.0  2
 C5W  Var_08    C25  C26  N27  C28   -68.74  30.0  3
 C5W  Var_09    C35  C33  N30  C29  -176.76  30.0  1
 C5W  Var_10    C07  C08  C09  O10  -170.97  30.0  2
 C5W  Var_11    C08  C03  O02  C01  -179.75  30.0  2
 C5W  Var_12    H10  C35  C33  N30   174.77  30.0  3
 C5W  Var_13    H18  C34  C33  N30  -172.31  30.0  3
 C5W  Var_14    H13  C01  O02  C03   179.10  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
 C5W  plan-1  C21  0.020
 C5W  plan-1  C22  0.020
 C5W  plan-1  C24  0.020
 C5W  plan-1  C25  0.020
 C5W  plan-1  O36  0.020
 C5W  plan-1  N23  0.020
 C5W  plan-1  H2   0.020
 C5W  plan-1  C26  0.020
 C5W  plan-2  C06  0.020
 C5W  plan-2  C19  0.020
 C5W  plan-2  C03  0.020
 C5W  plan-2  C05  0.020
 C5W  plan-2  C07  0.020
 C5W  plan-2  N04  0.020
 C5W  plan-2  C08  0.020
 C5W  plan-2  H16  0.020
 C5W  plan-2  H17  0.020
 C5W  plan-2  C09  0.020
 C5W  plan-2  O02  0.020
 C5W  plan-3  C20  0.020
 C5W  plan-3  C21  0.020
 C5W  plan-3  C22  0.020
 C5W  plan-3  C06  0.020
 C5W  plan-3  C19  0.020
 C5W  plan-3  C41  0.020
 C5W  plan-3  C37  0.020
 C5W  plan-3  N39  0.020
 C5W  plan-3  C38  0.020
 C5W  plan-3  C42  0.020
 C5W  plan-3  N40  0.020
 C5W  plan-3  H1   0.020
 C5W  plan-3  H22  0.020
 C5W  plan-3  H23  0.020
 C5W  plan-3  H30  0.020
 C5W  plan-4  O10  0.020
 C5W  plan-4  C08  0.020
 C5W  plan-4  O1   0.020
 C5W  plan-4  H9   0.020
 C5W  plan-4  C09  0.020

