# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 23:32:15 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3ccc(Cl)c(Cl)c3)C4=NC(=C(C(N)=O)C(=O)N4)O
#
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
 2W3  2W3  2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide  ligand  63  37  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2W3
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
 2W3  C1   C   CH3   0  -0.666  -4.5810   4.1614  -2.0069
 2W3  C2   C   CH2   0  -0.499  -3.5325   3.2788  -2.6834
 2W3  C3   C   CR6   0   0.303  -2.6698   2.5893  -1.6734
 2W3  N6   N   N     0  -0.471  -1.0975   1.4721   0.2356
 2W3  C7   C   CR6   0   0.394  -1.0877   2.7682  -0.0345
 2W3  C9   C   CH1   0  -0.308  -0.2058   3.6698   0.7830
 2W3  C11  C   CH2   0  -0.425  -1.0481   4.4266   1.8185
 2W3  C12  C   CH2   0  -0.437  -0.1836   5.3867   2.6268
 2W3  C13  C   CH2   0  -0.437   0.9866   4.6662   3.2849
 2W3  C14  C   CH2   0  -0.416   1.8152   3.8979   2.2623
 2W3  C15  C   CH1   0  -0.377   0.9378   2.9215   1.4690
 2W3  C21  C   CR6   0   0.122   2.0203  -0.8614  -0.8095
 2W3  C22  C   CR16  0  -0.296   1.1613  -0.3995  -1.8066
 2W3  C24  C   CR6   0  -0.029   0.2635  -2.6074  -2.0959
 2W3  C32  C   CR6   0   0.591  -0.9435  -2.4226   1.2713
 2W3  C34  C   CR6   0  -0.412  -1.8710  -3.3457   0.6665
 2W3  C35  C   CR6   0   0.522  -2.7432  -2.8329  -0.2873
 2W3  C4   C   CR16  0  -0.351  -2.7468   1.2143  -1.4523
 2W3  C5   C   CR6   0   0.265  -1.9224   0.7089  -0.4700
 2W3  N8   N   N     0  -0.411  -1.8416   3.3458  -0.9635
 2W3  C17  C   C     0   0.601   1.7659   2.1852   0.4346
 2W3  O18  O   O     0  -0.497   2.0265   2.6835  -0.6524
 2W3  N19  N   NH1   0  -0.630   2.2061   0.9692   0.8031
 2W3  C23  C   CR16  0  -0.214   0.2887  -1.2627  -2.4429
 2W3  C25  C   CR6   0   0.012   1.1225  -3.0785  -1.1129
 2W3  C26  C   CR16  0  -0.259   1.9918  -2.2060  -0.4720
 2W3  CL7  CL  CL    0  -0.083   1.1142  -4.7391  -0.6635
 2W3  CL8  CL  CL    0  -0.083  -0.8294  -3.6683  -2.8954
 2W3  C29  C   CR6   0   0.506  -1.9204  -0.7294  -0.1202
 2W3  N30  N   NR16  0  -0.685  -1.0421  -1.1194   0.8010
 2W3  N36  N   N     0  -0.495  -2.7599  -1.5404  -0.6772
 2W3  O37  O   OH1   0  -0.556  -3.6467  -3.5815  -0.8761
 2W3  C38  C   C     0   0.524  -1.9055  -4.7869   1.0471
 2W3  O39  O   O     0  -0.488  -2.6267  -5.5909   0.4696
 2W3  N40  N   NH2   0  -0.832  -1.1247  -5.1497   2.0770
 2W3  H1   H   HCH3  0   0.233  -5.2571   3.5681  -1.3909
 2W3  H2   H   HCH3  0   0.234  -4.1107   4.9094  -1.3692
 2W3  H3   H   HCH3  0   0.243  -5.1785   4.6818  -2.7543
 2W3  H4   H   HCH2  0   0.252  -4.0207   2.5399  -3.3199
 2W3  H5   H   HCH2  0   0.261  -2.8952   3.8908  -3.3252
 2W3  H6   H   HCH1  0   0.258   0.2213   4.4081   0.0976
 2W3  H7   H   HCH2  0   0.246  -1.8466   4.9721   1.3109
 2W3  H8   H   HCH2  0   0.228  -1.5301   3.7073   2.4895
 2W3  H9   H   HCH2  0   0.218   0.1962   6.1739   1.9672
 2W3  H10  H   HCH2  0   0.237  -0.7944   5.8838   3.3835
 2W3  H11  H   HCH2  0   0.237   1.6226   5.3800   3.8128
 2W3  H12  H   HCH2  0   0.218   0.6069   3.9701   4.0398
 2W3  H13  H   HCH2  0   0.227   2.2933   4.5989   1.5709
 2W3  H14  H   HCH2  0   0.244   2.6168   3.3491   2.7623
 2W3  H15  H   HCH1  0   0.253   0.5091   2.1996   2.1724
 2W3  H16  H   HCH2  0   0.280   3.6608  -0.4731   0.5157
 2W3  H17  H   HCH2  0   0.275   3.5030   0.6914  -0.7866
 2W3  H18  H   HCR6  0   0.275   1.1729   0.6428  -2.0951
 2W3  H20  H   HCR6  0   0.287  -3.4152   0.5805  -2.0163
 2W3  H21  H   HNH1  0   0.401   1.9355   0.6091   1.7041
 2W3  H22  H   HCR6  0   0.294  -0.3734  -0.8985  -3.2168
 2W3  H23  H   HCR6  0   0.283   2.6467  -2.5884   0.3002
 2W3  H24  H   HNR6  0   0.425  -0.4324  -0.4121   1.1991
 2W3  H25  H   HNH2  0   0.391  -1.0619  -6.1270   2.3090
 2W3  H26  H   HNH2  0   0.412  -0.4525  -4.5080   2.4681
 2W3  H19  H   HOH1  0   0.482  -4.1495  -3.0221  -1.4865
 2W3  O33  O   O     0  -0.480  -0.1051  -2.6596   2.1324
 2W3  C20  C   CH2   0  -0.397   2.9387   0.0867  -0.0779

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
 2W3  N40  C38  single    1.342  0.020  1.342
 2W3  O33  C32  double    1.225  0.020  1.225
 2W3  C38  O39  double    1.225  0.020  1.225
 2W3  C38  C34  single    1.491  0.020  1.491
 2W3  CL8  C24  single    1.720  0.020  1.720
 2W3  C32  C34  single    1.442  0.020  1.442
 2W3  C32  N30  single    1.389  0.020  1.389
 2W3  C34  C35  double    1.390  0.020  1.390
 2W3  N30  C29  single    1.331  0.020  1.331
 2W3  C24  C23  aromatic  1.389  0.020  1.389
 2W3  C24  C25  aromatic  1.388  0.020  1.388
 2W3  C35  O37  single    1.313  0.020  1.313
 2W3  C35  N36  single    1.350  0.020  1.350
 2W3  C23  C22  aromatic  1.383  0.020  1.383
 2W3  CL7  C25  single    1.720  0.020  1.720
 2W3  C29  N36  double    1.293  0.020  1.293
 2W3  C29  C5   single    1.480  0.020  1.480
 2W3  C25  C26  aromatic  1.388  0.020  1.388
 2W3  C4   C5   aromatic  1.378  0.020  1.378
 2W3  C4   C3   aromatic  1.395  0.020  1.395
 2W3  C22  C21  aromatic  1.395  0.020  1.395
 2W3  C5   N6   aromatic  1.327  0.020  1.327
 2W3  C26  C21  aromatic  1.387  0.020  1.387
 2W3  C2   C3   single    1.497  0.020  1.497
 2W3  C2   C1   single    1.528  0.020  1.528
 2W3  C21  C20  single    1.509  0.020  1.509
 2W3  C3   N8   aromatic  1.328  0.020  1.328
 2W3  N6   C7   aromatic  1.324  0.020  1.324
 2W3  C20  N19  single    1.446  0.020  1.446
 2W3  N8   C7   aromatic  1.329  0.020  1.329
 2W3  C7   C9   single    1.503  0.020  1.503
 2W3  N19  C17  single    1.345  0.020  1.345
 2W3  C17  O18  double    1.224  0.020  1.224
 2W3  C17  C15  single    1.516  0.020  1.516
 2W3  C9   C15  single    1.529  0.020  1.529
 2W3  C9   C11  single    1.534  0.020  1.534
 2W3  C15  C14  single    1.534  0.020  1.534
 2W3  C11  C12  single    1.524  0.020  1.524
 2W3  C14  C13  single    1.524  0.020  1.524
 2W3  C12  C13  single    1.524  0.020  1.524
 2W3  C1   H1   single    0.970  0.020  1.090
 2W3  C1   H2   single    0.970  0.020  1.090
 2W3  C1   H3   single    0.970  0.020  1.090
 2W3  C2   H4   single    0.970  0.020  1.090
 2W3  C2   H5   single    0.970  0.020  1.090
 2W3  C9   H6   single    0.970  0.020  1.090
 2W3  C11  H7   single    0.970  0.020  1.090
 2W3  C11  H8   single    0.970  0.020  1.090
 2W3  C12  H9   single    0.970  0.020  1.090
 2W3  C12  H10  single    0.970  0.020  1.090
 2W3  C13  H11  single    0.970  0.020  1.090
 2W3  C13  H12  single    0.970  0.020  1.090
 2W3  C14  H13  single    0.970  0.020  1.090
 2W3  C14  H14  single    0.970  0.020  1.090
 2W3  C15  H15  single    0.970  0.020  1.090
 2W3  C20  H16  single    0.970  0.020  1.090
 2W3  C20  H17  single    0.970  0.020  1.090
 2W3  C22  H18  single    0.930  0.020  1.080
 2W3  C4   H20  single    0.930  0.020  1.080
 2W3  N19  H21  single    0.860  0.020  1.020
 2W3  C23  H22  single    0.930  0.020  1.080
 2W3  C26  H23  single    0.930  0.020  1.080
 2W3  N30  H24  single    0.860  0.020  1.020
 2W3  N40  H25  single    0.860  0.020  1.020
 2W3  N40  H26  single    0.860  0.020  1.020
 2W3  O37  H19  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
 2W3  H3   C1   H2   108.07  3.000
 2W3  H3   C1   H1   107.91  3.000
 2W3  H2   C1   H1   108.09  3.000
 2W3  H3   C1   C2   110.40  3.000
 2W3  H2   C1   C2   111.06  3.000
 2W3  H1   C1   C2   111.18  3.000
 2W3  H5   C2   H4   107.33  3.000
 2W3  H5   C2   C3   108.57  3.000
 2W3  H4   C2   C3   109.86  3.000
 2W3  H5   C2   C1   109.69  3.000
 2W3  H4   C2   C1   110.02  3.000
 2W3  C3   C2   C1   111.27  3.000
 2W3  N8   C3   C4   120.77  3.000
 2W3  N8   C3   C2   117.25  3.000
 2W3  C4   C3   C2   121.96  3.000
 2W3  C5   N6   C7   117.33  3.000
 2W3  N8   C7   C9   116.90  3.000
 2W3  C9   C7   N6   118.73  3.000
 2W3  N8   C7   N6   124.34  3.000
 2W3  H6   C9   C15  108.62  3.000
 2W3  H6   C9   C11  107.71  3.000
 2W3  C15  C9   C11  110.43  3.000
 2W3  H6   C9   C7   107.04  3.000
 2W3  C11  C9   C7   109.93  3.000
 2W3  C15  C9   C7   112.91  3.000
 2W3  H8   C11  H7   106.91  3.000
 2W3  H8   C11  C12  109.78  3.000
 2W3  H7   C11  C12  110.28  3.000
 2W3  H8   C11  C9   109.33  3.000
 2W3  H7   C11  C9   109.51  3.000
 2W3  C12  C11  C9   110.93  3.000
 2W3  H10  C12  H9   106.50  3.000
 2W3  H10  C12  C13  110.22  3.000
 2W3  H9   C12  C13  109.50  3.000
 2W3  H10  C12  C11  109.69  3.000
 2W3  H9   C12  C11  109.28  3.000
 2W3  C13  C12  C11  111.52  3.000
 2W3  H12  C13  H11  106.51  3.000
 2W3  H12  C13  C14  109.31  3.000
 2W3  H11  C13  C14  109.71  3.000
 2W3  H12  C13  C12  109.40  3.000
 2W3  H11  C13  C12  110.30  3.000
 2W3  C14  C13  C12  111.48  3.000
 2W3  H14  C14  H13  106.88  3.000
 2W3  H14  C14  C15  109.67  3.000
 2W3  H13  C14  C15  109.32  3.000
 2W3  H14  C14  C13  110.19  3.000
 2W3  H13  C14  C13  109.78  3.000
 2W3  C15  C14  C13  110.91  3.000
 2W3  H15  C15  C17  109.38  3.000
 2W3  H15  C15  C14  108.14  3.000
 2W3  C17  C15  C14  110.47  3.000
 2W3  H15  C15  C9   108.53  3.000
 2W3  C14  C15  C9   110.39  3.000
 2W3  C17  C15  C9   109.88  3.000
 2W3  C26  C21  C22  118.85  3.000
 2W3  C26  C21  C20  120.24  3.000
 2W3  C22  C21  C20  120.88  3.000
 2W3  H18  C22  C23  119.06  3.000
 2W3  H18  C22  C21  120.21  3.000
 2W3  C23  C22  C21  120.73  3.000
 2W3  CL8  C24  C25  120.87  3.000
 2W3  C25  C24  C23  119.63  3.000
 2W3  CL8  C24  C23  119.50  3.000
 2W3  O33  C32  N30  117.91  3.000
 2W3  N30  C32  C34  114.40  3.000
 2W3  O33  C32  C34  127.69  3.000
 2W3  C38  C34  C35  121.13  3.000
 2W3  C35  C34  C32  117.08  3.000
 2W3  C38  C34  C32  121.79  3.000
 2W3  O37  C35  N36  114.07  3.000
 2W3  N36  C35  C34  123.98  3.000
 2W3  O37  C35  C34  121.95  3.000
 2W3  H20  C4   C5   121.80  3.000
 2W3  H20  C4   C3   122.00  3.000
 2W3  C5   C4   C3   116.19  3.000
 2W3  C29  C5   C4   121.71  3.000
 2W3  C4   C5   N6   122.67  3.000
 2W3  C29  C5   N6   115.61  3.000
 2W3  C7   N8   C3   118.70  3.000
 2W3  N19  C17  O18  122.81  3.000
 2W3  O18  C17  C15  121.64  3.000
 2W3  N19  C17  C15  115.54  3.000
 2W3  H21  N19  C17  118.72  3.000
 2W3  H21  N19  C20  117.57  3.000
 2W3  C17  N19  C20  123.41  3.000
 2W3  H22  C23  C24  119.58  3.000
 2W3  H22  C23  C22  120.36  3.000
 2W3  C24  C23  C22  120.06  3.000
 2W3  CL7  C25  C26  119.28  3.000
 2W3  C26  C25  C24  120.07  3.000
 2W3  CL7  C25  C24  120.64  3.000
 2W3  H23  C26  C25  119.09  3.000
 2W3  H23  C26  C21  120.25  3.000
 2W3  C25  C26  C21  120.66  3.000
 2W3  N36  C29  N30  122.86  3.000
 2W3  N36  C29  C5   120.44  3.000
 2W3  N30  C29  C5   116.69  3.000
 2W3  H24  N30  C29  117.61  3.000
 2W3  H24  N30  C32  118.57  3.000
 2W3  C29  N30  C32  123.78  3.000
 2W3  C29  N36  C35  117.90  3.000
 2W3  H19  O37  C35  108.10  3.000
 2W3  N40  C38  O39  121.79  3.000
 2W3  O39  C38  C34  121.85  3.000
 2W3  N40  C38  C34  116.34  3.000
 2W3  H26  N40  H25  119.14  3.000
 2W3  H26  N40  C38  120.89  3.000
 2W3  H25  N40  C38  118.40  3.000
 2W3  H17  C20  H16  107.24  3.000
 2W3  H17  C20  N19  108.66  3.000
 2W3  H16  C20  N19  108.50  3.000
 2W3  H17  C20  C21  110.41  3.000
 2W3  H16  C20  C21  110.16  3.000
 2W3  N19  C20  C21  111.74  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
 2W3  CONST_01  N6   C5   C4   C3     0.00   0.0  0
 2W3  CONST_02  N6   C7   N8   C3     0.00   0.0  0
 2W3  CONST_03  C4   C5   N6   C7     0.00   0.0  0
 2W3  CONST_04  C4   C3   N8   C7     0.00   0.0  0
 2W3  CONST_05  C24  C23  C22  C21    0.00   0.0  0
 2W3  CONST_06  C24  C25  C26  C21    0.00   0.0  0
 2W3  CONST_07  C25  C24  C23  C22    0.00   0.0  0
 2W3  CONST_08  C25  C26  C21  C22    0.00   0.0  0
 2W3  CONST_09  N8   C3   C4   C5     0.00   0.0  0
 2W3  CONST_10  N8   C7   N6   C5     0.00   0.0  0
 2W3  CONST_11  C26  C25  C24  C23    0.00   0.0  0
 2W3  CONST_12  C26  C21  C22  C23    0.00   0.0  0
 2W3  CONST_13  C29  C5   C4   C3   180.00   0.0  0
 2W3  CONST_14  C9   C7   N8   C3   180.00   0.0  0
 2W3  CONST_15  C29  C5   N6   C7   180.00   0.0  0
 2W3  CONST_16  C5   N6   C7   C9   180.00   0.0  0
 2W3  CONST_17  N36  C29  N30  C32    0.00   0.0  0
 2W3  CONST_18  C5   C29  N30  C32  180.00   0.0  0
 2W3  CONST_19  C29  N30  C32  C34    0.00   0.0  0
 2W3  CONST_20  N30  C29  N36  C35    0.00   0.0  0
 2W3  CONST_21  C5   C29  N36  C35  180.00   0.0  0
 2W3  CONST_22  C5   C4   C3   C2   180.00   0.0  0
 2W3  CONST_23  C7   N8   C3   C2   180.00   0.0  0
 2W3  CONST_24  C23  C22  C21  C20  180.00   0.0  0
 2W3  CONST_25  C25  C26  C21  C20  180.00   0.0  0
 2W3  CONST_26  CL7  C25  C26  C21  180.00   0.0  0
 2W3  CONST_27  CL8  C24  C23  C22  180.00   0.0  0
 2W3  CONST_28  CL7  C25  C24  C23  180.00   0.0  0
 2W3  CONST_29  CL8  C24  C25  C26  180.00   0.0  0
 2W3  CONST_30  O33  C32  N30  C29  180.00   0.0  0
 2W3  CONST_31  H20  C4   C5   N6   180.00   0.0  0
 2W3  CONST_32  H22  C23  C22  C21  180.00   0.0  0
 2W3  CONST_33  H23  C26  C21  C22  180.00   0.0  0
 2W3  CONST_34  H18  C22  C23  C24  180.00   0.0  0
 2W3  CONST_35  H24  N30  C32  C34  180.00   0.0  0
 2W3  CONST_36  C20  N19  C17  C15  180.00   0.0  0
 2W3  CONST_37  H21  N19  C17  C15    0.00   0.0  0
 2W3  CONST_38  H25  N40  C38  C34  180.00   0.0  0
 2W3  CONST_39  H26  N40  C38  C34    0.00   0.0  0
 2W3  CONST_40  O18  C17  N19  C20    0.00   0.0  0
 2W3  Var_01    N30  C29  C5   N6    -3.91  30.0  3
 2W3  Var_02    C13  C12  C11  C9   -55.32  30.0  1
 2W3  Var_03    C14  C13  C12  C11   54.77  30.0  1
 2W3  Var_04    C15  C14  C13  C12  -55.49  30.0  1
 2W3  Var_05    C4   C3   C2   C1   109.91  30.0  2
 2W3  Var_06    N19  C20  C21  C22   70.31  30.0  2
 2W3  Var_07    N40  C38  C34  C32    6.61  30.0  2
 2W3  Var_08    C17  N19  C20  C21  -92.37  30.0  3
 2W3  Var_09    H1   C1   C2   C3   -62.17  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2W3  chir_01  C9   C7   C15  C11  positiv
 2W3  chir_02  C15  C14  C9   C17  negativ

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
 2W3  plan-1  C21  0.020
 2W3  plan-1  C22  0.020
 2W3  plan-1  C24  0.020
 2W3  plan-1  C23  0.020
 2W3  plan-1  C25  0.020
 2W3  plan-1  C26  0.020
 2W3  plan-1  CL7  0.020
 2W3  plan-1  CL8  0.020
 2W3  plan-1  H18  0.020
 2W3  plan-1  H22  0.020
 2W3  plan-1  H23  0.020
 2W3  plan-1  C20  0.020
 2W3  plan-2  C32  0.020
 2W3  plan-2  C34  0.020
 2W3  plan-2  C35  0.020
 2W3  plan-2  C5   0.020
 2W3  plan-2  C29  0.020
 2W3  plan-2  N30  0.020
 2W3  plan-2  N36  0.020
 2W3  plan-2  O37  0.020
 2W3  plan-2  C38  0.020
 2W3  plan-2  H24  0.020
 2W3  plan-2  O33  0.020
 2W3  plan-3  C2   0.020
 2W3  plan-3  C3   0.020
 2W3  plan-3  N6   0.020
 2W3  plan-3  C7   0.020
 2W3  plan-3  C9   0.020
 2W3  plan-3  C4   0.020
 2W3  plan-3  C5   0.020
 2W3  plan-3  N8   0.020
 2W3  plan-3  C29  0.020
 2W3  plan-3  H20  0.020
 2W3  plan-4  C34  0.020
 2W3  plan-4  C38  0.020
 2W3  plan-4  O39  0.020
 2W3  plan-4  N40  0.020
 2W3  plan-4  H25  0.020
 2W3  plan-4  H26  0.020
 2W3  plan-5  C15  0.020
 2W3  plan-5  C17  0.020
 2W3  plan-5  O18  0.020
 2W3  plan-5  N19  0.020
 2W3  plan-5  H21  0.020
 2W3  plan-5  C20  0.020

