# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 15:49:52 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  62  35  .  2021-08-07  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.419  -0.8260   1.1680  -0.5758
 C5W  C21  C  CR6    0   0.015  -0.1992   2.3810  -0.7155
 C5W  C22  C  CR5    0   0.482   1.1669   2.4893  -1.1882
 C5W  C24  C  CR15   0  -0.234   3.0797   3.1237  -1.8295
 C5W  C28  C  CH2    0  -0.286   5.1583   0.5146  -0.1095
 C5W  C29  C  CH2    0  -0.291   5.3779  -0.4130   1.0687
 C5W  N30  N  NT     0  -0.423   6.0414  -1.6410   0.6613
 C5W  O10  O  O      0  -0.582  -6.0060  -3.1151   2.1067
 C5W  C35  C  CH3    0  -0.694   6.8225  -3.8859   1.3830
 C5W  C25  C  CR5    0   0.334   3.0791   1.7733  -1.8727
 C5W  C06  C  CR6    0  -0.003  -2.7678  -0.2958   0.0010
 C5W  C01  C  CH3    0  -0.416  -3.8783  -4.9844  -0.8043
 C5W  C19  C  CR6    0   0.099  -2.1674   1.0461  -0.1072
 C5W  C03  C  CR6    0   0.494  -3.8468  -2.8134   0.1221
 C5W  C05  C  CR16   0  -0.104  -2.4949  -1.2940  -0.9205
 C5W  C41  C  CR56   0   0.279  -2.2644   3.4264   0.1100
 C5W  C07  C  CR16   0  -0.219  -3.6515  -0.6369   1.0284
 C5W  C34  C  CH3    0  -0.670   7.4280  -1.8661   2.6822
 C5W  C33  C  CH1    0  -0.046   6.3467  -2.5001   1.8091
 C5W  C37  C  CR56   0  -0.108  -0.9307   3.5458  -0.3689
 C5W  N39  N  NR15   0  -0.402  -1.8155   5.4695   0.0892
 C5W  C38  C  CR15   0  -0.036  -0.6875   4.9147  -0.3610
 C5W  C31  C  CH2    0  -0.291   5.2405  -2.2852  -0.3662
 C5W  O36  O  O      0  -0.423   1.8503   1.3698  -1.4609
 C5W  C32  C  CH2    0  -0.284   5.0308  -1.3595  -1.5506
 C5W  N27  N  NT     0  -0.421   4.3693  -0.1405  -1.1327
 C5W  C42  C  CR16   0  -0.370  -2.8840   2.1657   0.2365
 C5W  N40  N  N      0  -0.314  -2.7889   4.6241   0.3838
 C5W  N23  N  N      0  -0.445   1.8529   3.5659  -1.3920
 C5W  N04  N  N      0  -0.462  -3.0119  -2.5138  -0.8543
 C5W  C08  C  CR6    0  -0.240  -4.2321  -1.8876   1.1161
 C5W  H1   H  HCR6   0   0.257  -0.2871   0.2587  -0.8069
 C5W  H2   H  HCR5   0   0.271   3.8813   3.7997  -2.0809
 C5W  H3   H  HCH2   0   0.268   3.6661   0.1311  -3.0642
 C5W  H4   H  HCH2   0   0.233   4.9615   1.2459  -2.6465
 C5W  H5   H  HCH2   0   0.241   4.6368   1.4090   0.2387
 C5W  H6   H  HCH2   0   0.195   6.1353   0.8423  -0.5052
 C5W  H7   H  HCH2   0   0.240   5.9855   0.1167   1.8011
 C5W  H8   H  HCH2   0   0.190   4.4039  -0.6220   1.5448
 C5W  H10  H  HCH3   0   0.237   7.1775  -4.4329   2.2568
 C5W  H11  H  HCH3   0   0.237   6.0365  -4.4875   0.9283
 C5W  H12  H  HCH3   0   0.222   7.6519  -3.8135   0.6763
 C5W  H13  H  HCH3   0   0.242  -4.3652  -5.9251  -0.5584
 C5W  H14  H  HCH3   0   0.226  -4.1696  -4.6819  -1.8111
 C5W  H15  H  HCH3   0   0.225  -2.7964  -5.1237  -0.7843
 C5W  H16  H  HCR6   0   0.258  -1.8391  -1.1053  -1.7644
 C5W  H17  H  HCR6   0   0.255  -3.8869   0.0889   1.7961
 C5W  H18  H  HCH3   0   0.227   7.6467  -2.5120   3.5329
 C5W  H19  H  HCH3   0   0.218   8.3493  -1.7370   2.1108
 C5W  H20  H  HCH3   0   0.233   7.1458  -0.8955   3.0883
 C5W  H21  H  HCH1   0   0.187   5.4412  -2.6350   2.4279
 C5W  H22  H  HNR5   0   0.433  -1.9726   6.4591   0.2121
 C5W  H23  H  HCR5   0   0.293   0.1723   5.5002  -0.6352
 C5W  H24  H  HCH2   0   0.245   5.7490  -3.1756  -0.7336
 C5W  H25  H  HCH2   0   0.189   4.2567  -2.6055   0.0191
 C5W  H26  H  HCH2   0   0.193   6.0073  -1.1559  -2.0226
 C5W  H27  H  HCH2   0   0.239   4.4104  -1.8702  -2.2909
 C5W  H30  H  HCR6   0   0.263  -3.9100   2.0970   0.5756
 C5W  O1   O  OC    -1  -0.594  -5.1589  -1.3795   3.2143
 C5W  C26  C  CH2    0  -0.387   4.0705   0.7360  -2.2467
 C5W  C09  C  C      0   0.397  -5.2199  -2.1644   2.2482
 C5W  O02  O  O2     0  -0.452  -4.3162  -4.0583   0.1779

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  deloc     1.242  0.020  1.242
 C5W  C35  C33  single    1.526  0.020  1.526
 C5W  C09  C08  single    1.528  0.020  1.528
 C5W  C33  C34  single    1.528  0.020  1.528
 C5W  C33  N30  single    1.466  0.020  1.466
 C5W  C31  N30  single    1.453  0.020  1.453
 C5W  C31  C32  single    1.518  0.020  1.518
 C5W  C08  C07  aromatic  1.382  0.020  1.382
 C5W  C08  C03  aromatic  1.412  0.020  1.412
 C5W  O02  C03  single    1.332  0.020  1.332
 C5W  O02  C01  single    1.419  0.020  1.419
 C5W  N30  C29  single    1.454  0.020  1.454
 C5W  C07  C06  aromatic  1.397  0.020  1.397
 C5W  C03  N04  aromatic  1.319  0.020  1.319
 C5W  C32  N27  single    1.448  0.020  1.448
 C5W  C29  C28  single    1.515  0.020  1.515
 C5W  N27  C28  single    1.449  0.020  1.449
 C5W  N27  C26  single    1.449  0.020  1.449
 C5W  C06  C19  single    1.474  0.020  1.474
 C5W  C06  C05  aromatic  1.386  0.020  1.386
 C5W  N04  C05  aromatic  1.326  0.020  1.326
 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  1.426  0.020  1.426
 C5W  C20  C21  aromatic  1.372  0.020  1.372
 C5W  C19  C42  aromatic  1.373  0.020  1.373
 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  1.390  0.020  1.390
 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   deloc     1.246  0.020  1.246

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  117.83  3.000
 C5W  H1   C20  C21  119.57  3.000
 C5W  C19  C20  C21  122.58  3.000
 C5W  C37  C21  C22  120.28  3.000
 C5W  C37  C21  C20  117.74  3.000
 C5W  C22  C21  C20  121.98  3.000
 C5W  N23  C22  O36  113.15  3.000
 C5W  O36  C22  C21  118.99  3.000
 C5W  N23  C22  C21  127.86  3.000
 C5W  H2   C24  N23  122.39  3.000
 C5W  H2   C24  C25  128.27  3.000
 C5W  N23  C24  C25  109.34  3.000
 C5W  H6   C28  H5   107.08  3.000
 C5W  H6   C28  N27  111.29  3.000
 C5W  H5   C28  N27  109.60  3.000
 C5W  H6   C28  C29  109.40  3.000
 C5W  H5   C28  C29  108.82  3.000
 C5W  N27  C28  C29  110.56  3.000
 C5W  H8   C29  H7   107.11  3.000
 C5W  H8   C29  N30  111.31  3.000
 C5W  H7   C29  N30  110.16  3.000
 C5W  H8   C29  C28  108.86  3.000
 C5W  H7   C29  C28  107.82  3.000
 C5W  N30  C29  C28  111.42  3.000
 C5W  C31  N30  C33  114.12  3.000
 C5W  C31  N30  C29  108.72  3.000
 C5W  C33  N30  C29  111.75  3.000
 C5W  H12  C35  H11  108.33  3.000
 C5W  H12  C35  H10  107.73  3.000
 C5W  H11  C35  H10  107.00  3.000
 C5W  H12  C35  C33  110.94  3.000
 C5W  H11  C35  C33  113.15  3.000
 C5W  H10  C35  C33  109.47  3.000
 C5W  O36  C25  C26  118.29  3.000
 C5W  C26  C25  C24  134.99  3.000
 C5W  O36  C25  C24  106.73  3.000
 C5W  C07  C06  C05  115.96  3.000
 C5W  C05  C06  C19  121.79  3.000
 C5W  C07  C06  C19  122.26  3.000
 C5W  H15  C01  H14  108.48  3.000
 C5W  H15  C01  H13  109.23  3.000
 C5W  H14  C01  H13  109.21  3.000
 C5W  H15  C01  O02  112.13  3.000
 C5W  H14  C01  O02  112.05  3.000
 C5W  H13  C01  O02  105.65  3.000
 C5W  C42  C19  C06  120.76  3.000
 C5W  C42  C19  C20  120.23  3.000
 C5W  C06  C19  C20  119.01  3.000
 C5W  C08  C03  N04  123.01  3.000
 C5W  N04  C03  O02  117.81  3.000
 C5W  C08  C03  O02  119.16  3.000
 C5W  H16  C05  N04  115.74  3.000
 C5W  H16  C05  C06  120.72  3.000
 C5W  N04  C05  C06  123.53  3.000
 C5W  N40  C41  C42  127.63  3.000
 C5W  N40  C41  C37  111.22  3.000
 C5W  C42  C41  C37  121.14  3.000
 C5W  H17  C07  C08  118.07  3.000
 C5W  H17  C07  C06  119.69  3.000
 C5W  C08  C07  C06  122.23  3.000
 C5W  H20  C34  H19  107.96  3.000
 C5W  H20  C34  H18  106.80  3.000
 C5W  H19  C34  H18  108.01  3.000
 C5W  H20  C34  C33  113.54  3.000
 C5W  H19  C34  C33  110.32  3.000
 C5W  H18  C34  C33  110.01  3.000
 C5W  H21  C33  C34  108.10  3.000
 C5W  H21  C33  C35  107.52  3.000
 C5W  C34  C33  C35  108.41  3.000
 C5W  H21  C33  N30  109.84  3.000
 C5W  C34  C33  N30  110.60  3.000
 C5W  C35  C33  N30  112.24  3.000
 C5W  C38  C37  C41  104.17  3.000
 C5W  C38  C37  C21  136.03  3.000
 C5W  C41  C37  C21  119.80  3.000
 C5W  H22  N39  N40  119.01  3.000
 C5W  H22  N39  C38  125.44  3.000
 C5W  N40  N39  C38  115.55  3.000
 C5W  H23  C38  N39  122.34  3.000
 C5W  H23  C38  C37  132.39  3.000
 C5W  N39  C38  C37  105.26  3.000
 C5W  H25  C31  H24  107.25  3.000
 C5W  H25  C31  C32  109.04  3.000
 C5W  H24  C31  C32  107.45  3.000
 C5W  H25  C31  N30  111.90  3.000
 C5W  H24  C31  N30  110.09  3.000
 C5W  C32  C31  N30  110.95  3.000
 C5W  C25  O36  C22  105.97  3.000
 C5W  H27  C32  H26  107.39  3.000
 C5W  H27  C32  N27  109.24  3.000
 C5W  H26  C32  N27  111.85  3.000
 C5W  H27  C32  C31  108.79  3.000
 C5W  H26  C32  C31  108.91  3.000
 C5W  N27  C32  C31  110.57  3.000
 C5W  C32  N27  C28  109.61  3.000
 C5W  C28  N27  C26  112.45  3.000
 C5W  C32  N27  C26  112.43  3.000
 C5W  H30  C42  C41  120.07  3.000
 C5W  H30  C42  C19  121.41  3.000
 C5W  C41  C42  C19  118.50  3.000
 C5W  N39  N40  C41  103.80  3.000
 C5W  C24  N23  C22  104.81  3.000
 C5W  C05  N04  C03  119.51  3.000
 C5W  C09  C08  C07  118.87  3.000
 C5W  C07  C08  C03  115.73  3.000
 C5W  C09  C08  C03  125.40  3.000
 C5W  H4   C26  H3   106.48  3.000
 C5W  H4   C26  N27  113.10  3.000
 C5W  H3   C26  N27  108.43  3.000
 C5W  H4   C26  C25  107.97  3.000
 C5W  H3   C26  C25  109.15  3.000
 C5W  N27  C26  C25  111.54  3.000
 C5W  O1   C09  C08  115.39  3.000
 C5W  O1   C09  O10  126.98  3.000
 C5W  C08  C09  O10  117.62  3.000
 C5W  C03  O02  C01  118.18  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  Var_01    C31  N30  C29  C28   -57.37  30.0  1
 C5W  Var_02    C31  C32  N27  C28    57.91  30.0  1
 C5W  Var_03    C32  C31  N30  C29    57.58  30.0  1
 C5W  Var_04    C32  N27  C28  C29   -57.42  30.0  1
 C5W  Var_05    N27  C32  C31  N30   -58.96  30.0  1
 C5W  Var_06    N27  C28  C29  N30    58.18  30.0  1
 C5W  Var_07    N27  C26  C25  C24   119.16  30.0  2
 C5W  Var_08    C25  C26  N27  C28   -71.65  30.0  3
 C5W  Var_09    C35  C33  N30  C29   170.24  30.0  1
 C5W  Var_10    C07  C08  C09  O10   159.76  30.0  2
 C5W  Var_11    C08  C03  O02  C01  -177.80  30.0  2
 C5W  Var_12    H10  C35  C33  N30   171.56  30.0  3
 C5W  Var_13    H18  C34  C33  N30   179.94  30.0  3
 C5W  Var_14    H13  C01  O02  C03   178.98  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  C09  0.020

