# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 17:14:50 2021
#   Inital geometry file: a 157 line input string
#   Ligand name: 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC
#
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
 SQB  SQB  8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one  ligand  64  37  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SQB
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
 SQB  C7   C   CR6   0   0.174  13.1828  29.7095  14.4479
 SQB  C8   C   CR6   0  -0.108  12.1089  30.3630  13.8496
 SQB  C9   C   CR16  0  -0.240  11.6222  29.9959  12.6031
 SQB  C10  C   CR6   0   0.064  12.2129  28.9508  11.9003
 SQB  C11  C   CR6   0   0.094  11.7776  28.5433  10.5448
 SQB  C12  C   CR6   0   0.329  10.4305  28.5032  10.1475
 SQB  C1   C   CR6   0   0.604  14.5626  31.0011  20.5031
 SQB  C2   C   CR16  0  -0.046  12.7625  30.2562  19.3730
 SQB  C3   C   CR66  0   0.582  14.7921  30.7694  18.2668
 SQB  C4   C   CR66  0  -0.112  13.4649  30.3198  18.1650
 SQB  C5   C   CR16  0  -0.169  12.9356  29.9756  16.8986
 SQB  C6   C   CR6   0  -0.198  13.6934  30.0639  15.7832
 SQB  O2   O   O2    0  -0.478  17.5870  29.2659  18.1566
 SQB  O3   O   O2    0  -0.494  19.1804  30.7884  17.4609
 SQB  C    C   CH3   0  -0.509  16.4648  31.7595  21.8476
 SQB  O    O   O2    0  -0.466   9.4979  28.8420  11.0500
 SQB  C13  C   CH3   0  -0.441   8.1373  28.7998  10.6725
 SQB  C14  C   CR16  0  -0.281  10.1489  28.0919   8.8489
 SQB  C15  C   CR16  0  -0.307  11.1885  27.7302   8.0124
 SQB  C16  C   CR6   0   0.209  12.4945  27.7740   8.4861
 SQB  C17  C   CH3   0  -0.730  13.6554  27.3886   7.6183
 SQB  C18  C   CR16  0  -0.267  13.3037  28.2996  12.4800
 SQB  C19  C   CR16  0  -0.285  13.7731  28.6746  13.7216
 SQB  C20  C   CR6   0   0.559  15.0800  30.5093  15.8674
 SQB  C22  C   CH1   0   0.321  17.9374  30.2106  17.1946
 SQB  C23  C   CH2   0  -0.192  18.5147  28.2056  18.2026
 SQB  C24  C   CH1   0  -0.144  19.9292  28.7216  18.4692
 SQB  C25  C   CH2   0  -0.185  20.2205  29.8335  17.4680
 SQB  N1   N   N     0  -0.463  13.2783  30.5796  20.5294
 SQB  N2   N   N     0  -0.494  15.3256  31.1194  19.4215
 SQB  N3   N   N     0  -0.428  12.7528  28.1725   9.7234
 SQB  N4   N   NR6   0  -0.598  15.5521  30.8649  17.1322
 SQB  N5   N   NH2   0  -0.797  20.9650  27.7153  18.3894
 SQB  CL   CL  CL    0  -0.128  11.3491  31.7053  14.6418
 SQB  H1   H   HCR6  0   0.273  10.8017  30.5560  12.1809
 SQB  H2   H   HCR6  0   0.280  11.7295  29.9205  19.3721
 SQB  H3   H   HCR6  0   0.279  11.9119  29.6259  16.8374
 SQB  H4   H   HNH1  0   0.403  14.5122  31.2236  22.4879
 SQB  H5   H   HCH3  0   0.253  16.6821  31.8030  22.9108
 SQB  H6   H   HCH3  0   0.241  17.1647  31.0704  21.3759
 SQB  H7   H   HCH3  0   0.237  16.6291  32.7510  21.4232
 SQB  H8   H   HCH3  0   0.263   7.5669  29.1052  11.5450
 SQB  H9   H   HCH3  0   0.233   7.9177  29.4892   9.8536
 SQB  H10  H   HCH3  0   0.232   7.8226  27.7936  10.3850
 SQB  H11  H   HCR6  0   0.293   9.1335  28.0387   8.4815
 SQB  H12  H   HCR6  0   0.268  10.9773  27.4100   7.0008
 SQB  H13  H   HCH3  0   0.247  14.5707  27.3409   8.2042
 SQB  H14  H   HCH3  0   0.246  13.4974  26.4186   7.1457
 SQB  H15  H   HCH3  0   0.249  13.8052  28.1124   6.8150
 SQB  H16  H   HCR6  0   0.256  13.7851  27.4937  11.9432
 SQB  H17  H   HCR6  0   0.259  14.6085  28.1409  14.1547
 SQB  H18  H   HCH2  0   0.289  17.0258  31.8937  18.1519
 SQB  H19  H   HCH2  0   0.283  17.1161  32.0170  16.3885
 SQB  H20  H   HCH1  0   0.197  17.9663  29.7268  16.2023
 SQB  H21  H   HCH2  0   0.197  18.5097  27.6445  17.2520
 SQB  H22  H   HCH2  0   0.242  18.1875  27.5201  18.9871
 SQB  H23  H   HCH1  0   0.242  19.9561  29.1550  19.4735
 SQB  H24  H   HCH2  0   0.202  20.3518  29.4009  16.4629
 SQB  H25  H   HCH2  0   0.248  21.1454  30.3501  17.7244
 SQB  H26  H   HNH2  0   0.356  20.9041  27.0699  19.1641
 SQB  H27  H   HNH2  0   0.344  20.8798  27.1700  17.5406
 SQB  N    N   NH1   0  -0.634  15.1045  31.3181  21.6822
 SQB  O1   O   O     0  -0.460  15.8169  30.5847  14.9013
 SQB  C21  C   CH2   0  -0.395  16.9231  31.3422  17.2205

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
 SQB  C17  C16  single    1.500  0.020  1.500
 SQB  C15  C16  aromatic  1.390  0.020  1.390
 SQB  C15  C14  aromatic  1.383  0.020  1.383
 SQB  C16  N3   aromatic  1.325  0.020  1.325
 SQB  C14  C12  aromatic  1.391  0.020  1.391
 SQB  N3   C11  aromatic  1.328  0.020  1.328
 SQB  C12  C11  aromatic  1.405  0.020  1.405
 SQB  C12  O    single    1.341  0.020  1.341
 SQB  C11  C10  single    1.481  0.020  1.481
 SQB  C13  O    single    1.413  0.020  1.413
 SQB  C10  C9   aromatic  1.391  0.020  1.391
 SQB  C10  C18  aromatic  1.396  0.020  1.396
 SQB  C9   C8   aromatic  1.388  0.020  1.388
 SQB  C18  C19  aromatic  1.379  0.020  1.379
 SQB  C8   CL   single    1.734  0.020  1.734
 SQB  C8   C7   aromatic  1.392  0.020  1.392
 SQB  C19  C7   aromatic  1.395  0.020  1.395
 SQB  C7   C6   single    1.473  0.020  1.473
 SQB  O1   C20  double    1.217  0.020  1.217
 SQB  C6   C20  single    1.459  0.020  1.459
 SQB  C6   C5   double    1.351  0.020  1.351
 SQB  C20  N4   single    1.396  0.020  1.396
 SQB  C25  O3   single    1.412  0.020  1.412
 SQB  C25  C24  single    1.524  0.020  1.524
 SQB  N5   C24  single    1.446  0.020  1.446
 SQB  O3   C22  single    1.396  0.020  1.396
 SQB  C5   C4   single    1.415  0.020  1.415
 SQB  C22  C21  single    1.520  0.020  1.520
 SQB  C22  O2   single    1.393  0.020  1.393
 SQB  N4   C21  single    1.454  0.020  1.454
 SQB  N4   C3   single    1.369  0.020  1.369
 SQB  C24  C23  single    1.529  0.020  1.529
 SQB  C23  O2   single    1.410  0.020  1.410
 SQB  C4   C3   aromatic  1.405  0.020  1.405
 SQB  C4   C2   aromatic  1.399  0.020  1.399
 SQB  C3   N2   aromatic  1.319  0.020  1.319
 SQB  C2   N1   aromatic  1.307  0.020  1.307
 SQB  N2   C1   aromatic  1.329  0.020  1.329
 SQB  C1   N1   aromatic  1.352  0.020  1.352
 SQB  C1   N    single    1.336  0.020  1.336
 SQB  N    C    single    1.440  0.020  1.440
 SQB  C9   H1   single    0.930  0.020  1.080
 SQB  C2   H2   single    0.930  0.020  1.080
 SQB  C5   H3   single    0.930  0.020  1.080
 SQB  N    H4   single    0.860  0.020  1.020
 SQB  C    H5   single    0.970  0.020  1.090
 SQB  C    H6   single    0.970  0.020  1.090
 SQB  C    H7   single    0.970  0.020  1.090
 SQB  C13  H8   single    0.970  0.020  1.090
 SQB  C13  H9   single    0.970  0.020  1.090
 SQB  C13  H10  single    0.970  0.020  1.090
 SQB  C14  H11  single    0.930  0.020  1.080
 SQB  C15  H12  single    0.930  0.020  1.080
 SQB  C17  H13  single    0.970  0.020  1.090
 SQB  C17  H14  single    0.970  0.020  1.090
 SQB  C17  H15  single    0.970  0.020  1.090
 SQB  C18  H16  single    0.930  0.020  1.080
 SQB  C19  H17  single    0.930  0.020  1.080
 SQB  C21  H18  single    0.970  0.020  1.090
 SQB  C21  H19  single    0.970  0.020  1.090
 SQB  C22  H20  single    0.970  0.020  1.090
 SQB  C23  H21  single    0.970  0.020  1.090
 SQB  C23  H22  single    0.970  0.020  1.090
 SQB  C24  H23  single    0.970  0.020  1.090
 SQB  C25  H24  single    0.970  0.020  1.090
 SQB  C25  H25  single    0.970  0.020  1.090
 SQB  N5   H26  single    0.890  0.020  1.040
 SQB  N5   H27  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
 SQB  C19  C7   C6   120.25  3.000
 SQB  C6   C7   C8   122.96  3.000
 SQB  C19  C7   C8   116.79  3.000
 SQB  CL   C8   C9   117.49  3.000
 SQB  CL   C8   C7   120.33  3.000
 SQB  C9   C8   C7   122.16  3.000
 SQB  H1   C9   C10  121.00  3.000
 SQB  H1   C9   C8   118.73  3.000
 SQB  C10  C9   C8   120.25  3.000
 SQB  C18  C10  C11  118.77  3.000
 SQB  C18  C10  C9   118.18  3.000
 SQB  C11  C10  C9   122.98  3.000
 SQB  N3   C11  C12  121.42  3.000
 SQB  C12  C11  C10  123.26  3.000
 SQB  N3   C11  C10  115.28  3.000
 SQB  C14  C12  O    124.20  3.000
 SQB  O    C12  C11  117.98  3.000
 SQB  C14  C12  C11  117.81  3.000
 SQB  N2   C1   N1   126.09  3.000
 SQB  N1   C1   N    116.25  3.000
 SQB  N2   C1   N    117.66  3.000
 SQB  H2   C2   N1   116.91  3.000
 SQB  H2   C2   C4   119.40  3.000
 SQB  N1   C2   C4   123.69  3.000
 SQB  N4   C3   N2   118.84  3.000
 SQB  N2   C3   C4   122.03  3.000
 SQB  N4   C3   C4   119.12  3.000
 SQB  C5   C4   C3   119.74  3.000
 SQB  C3   C4   C2   115.23  3.000
 SQB  C5   C4   C2   125.03  3.000
 SQB  H3   C5   C6   120.28  3.000
 SQB  H3   C5   C4   118.85  3.000
 SQB  C6   C5   C4   120.87  3.000
 SQB  C20  C6   C5   120.35  3.000
 SQB  C5   C6   C7   122.56  3.000
 SQB  C20  C6   C7   117.09  3.000
 SQB  C23  O2   C22  111.54  3.000
 SQB  C25  O3   C22  112.14  3.000
 SQB  H7   C    H6   108.04  3.000
 SQB  H7   C    H5   108.32  3.000
 SQB  H6   C    H5   108.69  3.000
 SQB  H7   C    N    112.10  3.000
 SQB  H6   C    N    111.31  3.000
 SQB  H5   C    N    108.29  3.000
 SQB  C13  O    C12  118.83  3.000
 SQB  H10  C13  H9   109.02  3.000
 SQB  H10  C13  H8   108.60  3.000
 SQB  H9   C13  H8   108.60  3.000
 SQB  H10  C13  O    112.04  3.000
 SQB  H9   C13  O    112.03  3.000
 SQB  H8   C13  O    106.42  3.000
 SQB  H11  C14  C15  119.20  3.000
 SQB  H11  C14  C12  121.46  3.000
 SQB  C15  C14  C12  119.34  3.000
 SQB  H12  C15  C16  120.76  3.000
 SQB  H12  C15  C14  119.76  3.000
 SQB  C16  C15  C14  119.48  3.000
 SQB  N3   C16  C17  117.81  3.000
 SQB  N3   C16  C15  120.71  3.000
 SQB  C17  C16  C15  121.47  3.000
 SQB  H15  C17  H14  106.91  3.000
 SQB  H15  C17  H13  108.06  3.000
 SQB  H14  C17  H13  108.45  3.000
 SQB  H15  C17  C16  111.19  3.000
 SQB  H14  C17  C16  111.54  3.000
 SQB  H13  C17  C16  110.54  3.000
 SQB  H16  C18  C19  119.87  3.000
 SQB  H16  C18  C10  119.29  3.000
 SQB  C19  C18  C10  120.85  3.000
 SQB  H17  C19  C18  119.28  3.000
 SQB  H17  C19  C7   118.95  3.000
 SQB  C18  C19  C7   121.76  3.000
 SQB  N4   C20  C6   116.84  3.000
 SQB  N4   C20  O1   119.90  3.000
 SQB  C6   C20  O1   123.26  3.000
 SQB  H20  C22  C21  111.04  3.000
 SQB  H20  C22  O3   109.22  3.000
 SQB  C21  C22  O3   106.42  3.000
 SQB  H20  C22  O2   109.27  3.000
 SQB  C21  C22  O2   108.98  3.000
 SQB  O3   C22  O2   111.88  3.000
 SQB  H22  C23  H21  107.35  3.000
 SQB  H22  C23  C24  111.33  3.000
 SQB  H21  C23  C24  109.02  3.000
 SQB  H22  C23  O2   107.36  3.000
 SQB  H21  C23  O2   110.57  3.000
 SQB  C24  C23  O2   111.14  3.000
 SQB  H23  C24  N5   107.97  3.000
 SQB  H23  C24  C25  108.01  3.000
 SQB  N5   C24  C25  109.54  3.000
 SQB  H23  C24  C23  108.45  3.000
 SQB  N5   C24  C23  114.71  3.000
 SQB  C25  C24  C23  107.97  3.000
 SQB  H25  C25  H24  107.43  3.000
 SQB  H25  C25  C24  110.70  3.000
 SQB  H24  C25  C24  109.60  3.000
 SQB  H25  C25  O3   107.80  3.000
 SQB  H24  C25  O3   110.40  3.000
 SQB  C24  C25  O3   110.84  3.000
 SQB  C2   N1   C1   115.78  3.000
 SQB  C3   N2   C1   117.17  3.000
 SQB  C16  N3   C11  121.22  3.000
 SQB  C21  N4   C20  117.22  3.000
 SQB  C21  N4   C3   119.73  3.000
 SQB  C20  N4   C3   123.05  3.000
 SQB  H27  N5   H26  107.08  3.000
 SQB  H27  N5   C24  111.15  3.000
 SQB  H26  N5   C24  111.04  3.000
 SQB  H4   N    C    119.60  3.000
 SQB  H4   N    C1   116.51  3.000
 SQB  C    N    C1   123.89  3.000
 SQB  H19  C21  H18  108.87  3.000
 SQB  H19  C21  N4   108.92  3.000
 SQB  H18  C21  N4   107.91  3.000
 SQB  H19  C21  C22  109.28  3.000
 SQB  H18  C21  C22  109.22  3.000
 SQB  N4   C21  C22  112.56  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
 SQB  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 SQB  CONST_02  C10  C18  C19  C7      0.00   0.0  0
 SQB  CONST_03  C11  C10  C9   C8    180.00   0.0  0
 SQB  CONST_04  C18  C10  C9   C8      0.00   0.0  0
 SQB  CONST_05  C18  C19  C7   C8      0.00   0.0  0
 SQB  CONST_08  C19  C18  C10  C9      0.00   0.0  0
 SQB  CONST_09  C19  C7   C8   C9      0.00   0.0  0
 SQB  CONST_10  C16  N3   C11  C10   180.00   0.0  0
 SQB  CONST_11  C14  C12  C11  C10   180.00   0.0  0
 SQB  CONST_12  C15  C16  N3   C11     0.00   0.0  0
 SQB  CONST_13  C15  C14  C12  C11     0.00   0.0  0
 SQB  CONST_14  C19  C18  C10  C11   180.00   0.0  0
 SQB  CONST_15  C16  C15  C14  C12     0.00   0.0  0
 SQB  CONST_16  C16  N3   C11  C12     0.00   0.0  0
 SQB  CONST_18  C4   C3   N2   C1      0.00   0.0  0
 SQB  CONST_19  C4   C2   N1   C1      0.00   0.0  0
 SQB  CONST_20  N2   C3   C4   C2      0.00   0.0  0
 SQB  CONST_21  N2   C1   N1   C2      0.00   0.0  0
 SQB  CONST_22  N1   C2   C4   C3      0.00   0.0  0
 SQB  CONST_23  N1   C1   N2   C3      0.00   0.0  0
 SQB  CONST_24  N3   C16  C15  C14     0.00   0.0  0
 SQB  CONST_25  N3   C11  C12  C14     0.00   0.0  0
 SQB  CONST_27  C6   C7   C8   C9    180.00   0.0  0
 SQB  CONST_28  C18  C19  C7   C6    180.00   0.0  0
 SQB  CONST_29  C6   C20  N4   C3      0.00   0.0  0
 SQB  CONST_30  O    C12  C11  C10     0.00   0.0  0
 SQB  CONST_31  CL   C8   C9   C10   180.00   0.0  0
 SQB  CONST_32  C17  C16  N3   C11   180.00   0.0  0
 SQB  CONST_33  N    C1   N1   C2    180.00   0.0  0
 SQB  CONST_34  N    C1   N2   C3    180.00   0.0  0
 SQB  CONST_35  CL   C8   C7   C6      0.00   0.0  0
 SQB  CONST_36  C15  C14  C12  O     180.00   0.0  0
 SQB  CONST_37  N3   C11  C12  O     180.00   0.0  0
 SQB  CONST_38  C17  C16  C15  C14   180.00   0.0  0
 SQB  CONST_39  CL   C8   C7   C19   180.00   0.0  0
 SQB  CONST_40  C3   N4   C20  O1    180.00   0.0  0
 SQB  CONST_41  C21  N4   C20  C6    180.00   0.0  0
 SQB  CONST_42  H1   C9   C8   C7    180.00   0.0  0
 SQB  CONST_43  H16  C18  C19  C7    180.00   0.0  0
 SQB  CONST_44  H17  C19  C7   C8    180.00   0.0  0
 SQB  CONST_45  H11  C14  C12  C11   180.00   0.0  0
 SQB  CONST_46  H12  C15  C14  C12   180.00   0.0  0
 SQB  CONST_47  H2   C2   N1   C1    180.00   0.0  0
 SQB  CONST_48  N2   C1   N    C       0.00   0.0  0
 SQB  CONST_49  N1   C1   N    C     180.00   0.0  0
 SQB  CONST_50  C21  N4   C20  O1      0.00   0.0  0
 SQB  CONST_51  H4   N    C1   N1      0.00   0.0  0
 SQB  Var_01    C20  C6   C7   C8   -119.42  30.0  2
 SQB  Var_02    C24  C25  O3   C22   -56.26  30.0  1
 SQB  Var_03    C24  C23  O2   C22    56.93  30.0  1
 SQB  Var_04    C22  C21  N4   C3    100.23  30.0  3
 SQB  Var_05    C14  C12  O    C13    -0.76  30.0  1
 SQB  Var_06    H13  C17  C16  C15  -171.34  30.0  2
 SQB  Var_07    H8   C13  O    C12   179.82  30.0  3
 SQB  Var_08    H5   C    N    C1   -171.61  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
 SQB  chir_01  C22  O3  C21  O2   positiv
 SQB  chir_02  C24  N5  C23  C25  positiv

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
 SQB  plan-1  C7   0.020
 SQB  plan-1  C8   0.020
 SQB  plan-1  C9   0.020
 SQB  plan-1  C10  0.020
 SQB  plan-1  C11  0.020
 SQB  plan-1  C6   0.020
 SQB  plan-1  C18  0.020
 SQB  plan-1  C19  0.020
 SQB  plan-1  CL   0.020
 SQB  plan-1  H1   0.020
 SQB  plan-1  H16  0.020
 SQB  plan-1  H17  0.020
 SQB  plan-2  C10  0.020
 SQB  plan-2  C11  0.020
 SQB  plan-2  C12  0.020
 SQB  plan-2  O    0.020
 SQB  plan-2  C14  0.020
 SQB  plan-2  C15  0.020
 SQB  plan-2  C16  0.020
 SQB  plan-2  C17  0.020
 SQB  plan-2  N3   0.020
 SQB  plan-2  H11  0.020
 SQB  plan-2  H12  0.020
 SQB  plan-3  C7   0.020
 SQB  plan-3  C1   0.020
 SQB  plan-3  C2   0.020
 SQB  plan-3  C3   0.020
 SQB  plan-3  C4   0.020
 SQB  plan-3  C5   0.020
 SQB  plan-3  C6   0.020
 SQB  plan-3  C20  0.020
 SQB  plan-3  N1   0.020
 SQB  plan-3  N2   0.020
 SQB  plan-3  N4   0.020
 SQB  plan-3  H2   0.020
 SQB  plan-3  H3   0.020
 SQB  plan-3  N    0.020
 SQB  plan-3  O1   0.020
 SQB  plan-3  C21  0.020
 SQB  plan-4  C1   0.020
 SQB  plan-4  C    0.020
 SQB  plan-4  H4   0.020
 SQB  plan-4  N    0.020

