# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:23:32 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)NCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12
#
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
 BQX  BQX  1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea  ligand  65  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BQX
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
 BQX  C10  C  CH2   0  -0.422   -5.8143   0.0054  -0.5523
 BQX  C13  C  CH2   0  -0.238   -2.7992   2.2265   0.4557
 BQX  C15  C  C     0   0.781   -0.5754   3.2257   0.2946
 BQX  C22  C  CH2   0  -0.275    3.0374   2.2322   0.3613
 BQX  C24  C  CH2   0  -0.444    4.6336   0.3268   0.7250
 BQX  C28  C  CR56  0  -0.002    7.1580  -3.1202  -0.0275
 BQX  C01  C  CR5   0   0.643   -7.8426  -3.5439  -1.2005
 BQX  C03  C  CR15  0  -0.045   -9.0324  -2.0270   0.1329
 BQX  C04  C  CR15  0  -0.063   -8.0409  -1.2470  -0.7823
 BQX  C06  C  CH2   0  -0.570   -8.6502  -1.7842   1.5975
 BQX  C08  C  CH1   0  -0.362   -7.1209  -0.3974   0.1048
 BQX  C11  C  CH2   0  -0.423   -4.9384   0.8989   0.3163
 BQX  C12  C  CH2   0  -0.466   -3.6836   1.3522  -0.4174
 BQX  C23  C  CH2   0  -0.450    4.1494   1.6769   1.2357
 BQX  C25  C  CH2   0  -0.301    5.7712  -0.2108   1.5816
 BQX  C27  C  CR56  0   0.480    7.0125  -1.7414   0.0236
 BQX  C30  C  CR15  0   0.107    5.9639  -2.7222   1.6620
 BQX  C32  C  CR16  0   0.036    8.2321  -1.4504  -1.7789
 BQX  C34  C  CR6   0   0.451    7.9323  -3.6252  -1.0882
 BQX  N02  N  NR15  0  -0.661   -8.8387  -3.3875  -0.2940
 BQX  N05  N  NR15  0  -0.657   -7.3441  -2.3053  -1.4680
 BQX  N14  N  NH1   0  -0.673   -1.6566   2.7012  -0.3000
 BQX  N16  N  NC1   0  -0.856    0.3863   3.7005  -0.5887
 BQX  N21  N  NC1   0  -0.733    2.5959   3.5206   0.8915
 BQX  N26  N  NR5   0  -0.497    6.2437  -1.5013   1.1220
 BQX  N29  N  N     0  -0.456    6.4929  -3.7180   1.0105
 BQX  N31  N  N     0  -0.456    7.5305  -0.8581  -0.8294
 BQX  N33  N  N     0  -0.475    8.4572  -2.7512  -1.9537
 BQX  O09  O  O     0  -0.529   -7.4661  -4.5963  -1.6937
 BQX  O17  O  O     0  -0.514   -0.3983   3.2798   1.5004
 BQX  O19  O  OS    0  -0.660    2.4850   4.7522  -1.2813
 BQX  O20  O  OS    0  -0.643    1.3336   5.6409   0.7639
 BQX  S07  S  S2    0  -0.024   -6.8802  -1.4025   1.6068
 BQX  S18  S  S     0   1.531    1.7384   4.5265  -0.0621
 BQX  H1   H  HCH2  0   0.234   -5.2570  -0.8899  -0.8404
 BQX  H2   H  HCH2  0   0.242   -6.0563   0.5340  -1.4808
 BQX  H3   H  HCH2  0   0.233   -3.3781   3.0700   0.8464
 BQX  H4   H  HCH2  0   0.243   -2.4457   1.6551   1.3145
 BQX  H5   H  HCH2  0   0.260    3.4105   2.3827  -0.6517
 BQX  H6   H  HCH2  0   0.244    2.2075   1.5205   0.3068
 BQX  H7   H  HCH2  0   0.241    3.8111  -0.3933   0.7254
 BQX  H8   H  HCH2  0   0.243    4.9743   0.4231  -0.3092
 BQX  H9   H  HCR5  0   0.278  -10.0657  -1.7110  -0.0272
 BQX  H11  H  HCR5  0   0.281   -8.5646  -0.5948  -1.4871
 BQX  H13  H  HCH2  0   0.275   -9.2113  -0.9373   1.9960
 BQX  H14  H  HCH2  0   0.289   -8.8539  -2.6507   2.2256
 BQX  H15  H  HCH1  0   0.276   -7.6728   0.5037   0.3943
 BQX  H16  H  HCH2  0   0.226   -5.5110   1.7750   0.6375
 BQX  H17  H  HCH2  0   0.226   -4.6542   0.3672   1.2299
 BQX  H18  H  HCH2  0   0.231   -3.9721   1.9047  -1.3180
 BQX  H19  H  HCH2  0   0.235   -3.1153   0.4799  -0.7537
 BQX  H20  H  HCH2  0   0.243    4.9769   2.3905   1.2560
 BQX  H21  H  HCH2  0   0.239    3.7914   1.5750   2.2649
 BQX  H22  H  HCH2  0   0.266    6.6131   0.4827   1.5801
 BQX  H23  H  HCH2  0   0.270    5.4518  -0.3282   2.6175
 BQX  H24  H  HCR5  0   0.292    5.3595  -2.8104   2.5532
 BQX  H25  H  HCR6  0   0.250    8.6875  -0.7969  -2.5156
 BQX  H26  H  HNR5  0   0.399   -9.2588  -4.1724   0.1746
 BQX  H27  H  HNR5  0   0.399   -6.8285  -2.1398  -2.3159
 BQX  H28  H  HNH1  0   0.404   -1.7803   2.8258  -1.2928
 BQX  H29  H  HNC1  0   0.440    0.2851   3.6069  -1.5917
 BQX  H30  H  HNC1  0   0.414    2.1988   3.4653   1.8240
 BQX  H31  H  HNH2  0   0.410    7.8424  -5.6011  -0.5826
 BQX  H32  H  HNH2  0   0.402    8.7697  -5.2444  -1.9912
 BQX  N35  N  NH2   0  -0.817    8.1461  -4.9313  -1.2673

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
 BQX  C10  C08  single    1.517  0.020  1.517
 BQX  C10  C11  single    1.523  0.020  1.523
 BQX  C13  C12  single    1.519  0.020  1.519
 BQX  C13  N14  single    1.450  0.020  1.450
 BQX  C15  N14  single    1.341  0.020  1.341
 BQX  C15  N16  single    1.389  0.020  1.389
 BQX  C15  O17  double    1.220  0.020  1.220
 BQX  C22  C23  single    1.520  0.020  1.520
 BQX  C22  N21  single    1.462  0.020  1.462
 BQX  C24  C23  single    1.522  0.020  1.522
 BQX  C24  C25  single    1.522  0.020  1.522
 BQX  C28  C27  aromatic  1.387  0.020  1.387
 BQX  C28  C34  aromatic  1.407  0.020  1.407
 BQX  C28  N29  aromatic  1.370  0.020  1.370
 BQX  C01  N02  single    1.356  0.020  1.356
 BQX  C01  N05  single    1.362  0.020  1.362
 BQX  C01  O09  double    1.222  0.020  1.222
 BQX  C03  C06  single    1.533  0.020  1.533
 BQX  C03  N02  single    1.439  0.020  1.439
 BQX  C04  C08  single    1.535  0.020  1.535
 BQX  C04  N05  single    1.441  0.020  1.441
 BQX  C06  S07  single    1.811  0.020  1.811
 BQX  C08  S07  single    1.823  0.020  1.823
 BQX  C11  C12  single    1.523  0.020  1.523
 BQX  C25  N26  single    1.449  0.020  1.449
 BQX  C27  N26  aromatic  1.362  0.020  1.362
 BQX  C27  N31  aromatic  1.333  0.020  1.333
 BQX  C30  N26  aromatic  1.364  0.020  1.364
 BQX  C30  N29  aromatic  1.302  0.020  1.302
 BQX  C32  N31  aromatic  1.321  0.020  1.321
 BQX  C32  N33  aromatic  1.332  0.020  1.332
 BQX  C34  N33  aromatic  1.337  0.020  1.337
 BQX  C34  N35  single    1.335  0.020  1.335
 BQX  N16  S18  single    1.670  0.020  1.670
 BQX  N21  S18  single    1.630  0.020  1.630
 BQX  O19  S18  double    1.447  0.020  1.447
 BQX  O20  S18  double    1.445  0.020  1.445
 BQX  C10  H1   single    0.970  0.020  1.090
 BQX  C10  H2   single    0.970  0.020  1.090
 BQX  C13  H3   single    0.970  0.020  1.090
 BQX  C13  H4   single    0.970  0.020  1.090
 BQX  C22  H5   single    0.970  0.020  1.090
 BQX  C22  H6   single    0.970  0.020  1.090
 BQX  C24  H7   single    0.970  0.020  1.090
 BQX  C24  H8   single    0.970  0.020  1.090
 BQX  C03  H9   single    0.970  0.020  1.090
 BQX  C04  H11  single    0.970  0.020  1.090
 BQX  C06  H13  single    0.970  0.020  1.090
 BQX  C06  H14  single    0.970  0.020  1.090
 BQX  C08  H15  single    0.970  0.020  1.090
 BQX  C11  H16  single    0.970  0.020  1.090
 BQX  C11  H17  single    0.970  0.020  1.090
 BQX  C12  H18  single    0.970  0.020  1.090
 BQX  C12  H19  single    0.970  0.020  1.090
 BQX  C23  H20  single    0.970  0.020  1.090
 BQX  C23  H21  single    0.970  0.020  1.090
 BQX  C25  H22  single    0.970  0.020  1.090
 BQX  C25  H23  single    0.970  0.020  1.090
 BQX  C30  H24  single    0.930  0.020  1.080
 BQX  C32  H25  single    0.930  0.020  1.080
 BQX  N02  H26  single    0.860  0.020  1.020
 BQX  N05  H27  single    0.890  0.020  1.040
 BQX  N14  H28  single    0.860  0.020  1.020
 BQX  N16  H29  single    0.860  0.020  1.020
 BQX  N21  H30  single    0.890  0.020  1.040
 BQX  N35  H31  single    0.860  0.020  1.020
 BQX  N35  H32  single    0.860  0.020  1.020
 BQX  C04  C03  single    1.559  0.020  1.559

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
 BQX  H2   C10  H1   106.52  3.000
 BQX  H2   C10  C11  109.10  3.000
 BQX  H1   C10  C11  109.73  3.000
 BQX  H2   C10  C08  107.76  3.000
 BQX  H1   C10  C08  109.62  3.000
 BQX  C11  C10  C08  113.83  3.000
 BQX  H4   C13  H3   107.10  3.000
 BQX  H4   C13  N14  109.06  3.000
 BQX  H3   C13  N14  110.51  3.000
 BQX  H4   C13  C12  109.86  3.000
 BQX  H3   C13  C12  109.91  3.000
 BQX  N14  C13  C12  110.34  3.000
 BQX  O17  C15  N16  120.85  3.000
 BQX  O17  C15  N14  124.94  3.000
 BQX  N16  C15  N14  114.20  3.000
 BQX  H6   C22  H5   107.63  3.000
 BQX  H6   C22  N21  111.24  3.000
 BQX  H5   C22  N21  108.60  3.000
 BQX  H6   C22  C23  110.23  3.000
 BQX  H5   C22  C23  109.56  3.000
 BQX  N21  C22  C23  109.54  3.000
 BQX  H8   C24  H7   107.03  3.000
 BQX  H8   C24  C25  109.30  3.000
 BQX  H7   C24  C25  109.24  3.000
 BQX  H8   C24  C23  109.77  3.000
 BQX  H7   C24  C23  110.17  3.000
 BQX  C25  C24  C23  111.23  3.000
 BQX  N29  C28  C34  132.97  3.000
 BQX  N29  C28  C27  110.78  3.000
 BQX  C34  C28  C27  116.24  3.000
 BQX  O09  C01  N05  126.27  3.000
 BQX  O09  C01  N02  126.55  3.000
 BQX  N05  C01  N02  107.18  3.000
 BQX  H9   C03  N02  110.94  3.000
 BQX  H9   C03  C06  109.27  3.000
 BQX  N02  C03  C06  113.55  3.000
 BQX  H9   C03  C04  111.77  3.000
 BQX  N02  C03  C04  102.32  3.000
 BQX  C06  C03  C04  108.85  3.000
 BQX  H11  C04  N05  111.28  3.000
 BQX  H11  C04  C08  109.23  3.000
 BQX  N05  C04  C08  113.06  3.000
 BQX  H11  C04  C03  111.85  3.000
 BQX  N05  C04  C03  102.68  3.000
 BQX  C08  C04  C03  108.60  3.000
 BQX  H14  C06  H13  108.09  3.000
 BQX  H14  C06  S07  110.33  3.000
 BQX  H13  C06  S07  109.70  3.000
 BQX  H14  C06  C03  112.22  3.000
 BQX  H13  C06  C03  110.09  3.000
 BQX  S07  C06  C03  106.38  3.000
 BQX  H15  C08  S07  107.59  3.000
 BQX  H15  C08  C04  107.82  3.000
 BQX  S07  C08  C04  104.49  3.000
 BQX  H15  C08  C10  109.26  3.000
 BQX  S07  C08  C10  112.93  3.000
 BQX  C04  C08  C10  114.39  3.000
 BQX  H17  C11  H16  106.24  3.000
 BQX  H17  C11  C12  109.44  3.000
 BQX  H16  C11  C12  109.52  3.000
 BQX  H17  C11  C10  109.89  3.000
 BQX  H16  C11  C10  109.63  3.000
 BQX  C12  C11  C10  111.95  3.000
 BQX  H19  C12  H18  106.64  3.000
 BQX  H19  C12  C11  109.81  3.000
 BQX  H18  C12  C11  109.22  3.000
 BQX  H19  C12  C13  109.46  3.000
 BQX  H18  C12  C13  109.60  3.000
 BQX  C11  C12  C13  111.97  3.000
 BQX  H21  C23  H20  106.92  3.000
 BQX  H21  C23  C24  109.68  3.000
 BQX  H20  C23  C24  110.15  3.000
 BQX  H21  C23  C22  109.62  3.000
 BQX  H20  C23  C22  109.04  3.000
 BQX  C24  C23  C22  111.33  3.000
 BQX  H23  C25  H22  107.22  3.000
 BQX  H23  C25  N26  107.51  3.000
 BQX  H22  C25  N26  108.31  3.000
 BQX  H23  C25  C24  110.72  3.000
 BQX  H22  C25  C24  110.58  3.000
 BQX  N26  C25  C24  112.31  3.000
 BQX  N31  C27  N26  128.22  3.000
 BQX  N31  C27  C28  126.46  3.000
 BQX  N26  C27  C28  105.31  3.000
 BQX  H24  C30  N29  125.27  3.000
 BQX  H24  C30  N26  120.96  3.000
 BQX  N29  C30  N26  113.77  3.000
 BQX  H25  C32  N33  115.36  3.000
 BQX  H25  C32  N31  116.16  3.000
 BQX  N33  C32  N31  128.47  3.000
 BQX  N35  C34  N33  119.31  3.000
 BQX  N35  C34  C28  122.70  3.000
 BQX  N33  C34  C28  117.99  3.000
 BQX  H26  N02  C03  122.91  3.000
 BQX  H26  N02  C01  121.88  3.000
 BQX  C03  N02  C01  113.97  3.000
 BQX  H27  N05  C04  121.88  3.000
 BQX  H27  N05  C01  120.18  3.000
 BQX  C04  N05  C01  113.43  3.000
 BQX  H28  N14  C15  119.16  3.000
 BQX  H28  N14  C13  117.19  3.000
 BQX  C15  N14  C13  122.17  3.000
 BQX  H29  N16  S18  116.05  3.000
 BQX  H29  N16  C15  121.94  3.000
 BQX  S18  N16  C15  121.94  3.000
 BQX  H30  N21  S18  111.43  3.000
 BQX  H30  N21  C22  113.79  3.000
 BQX  S18  N21  C22  119.39  3.000
 BQX  C30  N26  C27  106.10  3.000
 BQX  C30  N26  C25  127.20  3.000
 BQX  C27  N26  C25  126.64  3.000
 BQX  C30  N29  C28  104.04  3.000
 BQX  C32  N31  C27  111.68  3.000
 BQX  C34  N33  C32  119.15  3.000
 BQX  C08  S07  C06   89.02  3.000
 BQX  O20  S18  O19  120.38  3.000
 BQX  O20  S18  N21  106.79  3.000
 BQX  O19  S18  N21  108.53  3.000
 BQX  O20  S18  N16  109.57  3.000
 BQX  O19  S18  N16  103.25  3.000
 BQX  N21  S18  N16  107.78  3.000
 BQX  H32  N35  H31  118.06  3.000
 BQX  H32  N35  C34  120.02  3.000
 BQX  H31  N35  C34  120.81  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
 BQX  CONST_01  C30  N26  C27  C28     0.00   0.0  0
 BQX  CONST_02  C32  N31  C27  C28     0.00   0.0  0
 BQX  CONST_03  C32  N33  C34  C28     0.00   0.0  0
 BQX  CONST_04  N26  C30  N29  C28     0.00   0.0  0
 BQX  CONST_05  N33  C34  C28  C27     0.00   0.0  0
 BQX  CONST_06  C30  N29  C28  C27     0.00   0.0  0
 BQX  CONST_07  N29  C30  N26  C27     0.00   0.0  0
 BQX  CONST_08  N33  C32  N31  C27     0.00   0.0  0
 BQX  CONST_09  N31  C27  N26  C30   180.00   0.0  0
 BQX  CONST_10  C34  C28  N29  C30   180.00   0.0  0
 BQX  CONST_11  N26  C27  N31  C32   180.00   0.0  0
 BQX  CONST_12  N26  C27  C28  C34   180.00   0.0  0
 BQX  CONST_13  N31  C27  C28  C34     0.00   0.0  0
 BQX  CONST_14  N31  C32  N33  C34     0.00   0.0  0
 BQX  CONST_15  N29  C28  C27  N26     0.00   0.0  0
 BQX  CONST_16  N31  C27  C28  N29   180.00   0.0  0
 BQX  CONST_17  N33  C34  C28  N29   180.00   0.0  0
 BQX  CONST_18  N05  C01  N02  C03     0.00   0.0  0
 BQX  CONST_19  N02  C01  N05  C04     0.00   0.0  0
 BQX  CONST_20  C25  N26  C27  C28   180.00   0.0  0
 BQX  CONST_21  N31  C27  N26  C25     0.00   0.0  0
 BQX  CONST_22  N29  C30  N26  C25   180.00   0.0  0
 BQX  CONST_23  N35  C34  C28  C27   180.00   0.0  0
 BQX  CONST_24  N35  C34  N33  C32   180.00   0.0  0
 BQX  CONST_25  N35  C34  C28  N29     0.00   0.0  0
 BQX  CONST_26  O09  C01  N02  C03   180.00   0.0  0
 BQX  CONST_27  O09  C01  N05  C04   180.00   0.0  0
 BQX  CONST_28  H24  C30  N29  C28   180.00   0.0  0
 BQX  CONST_29  H25  C32  N31  C27   180.00   0.0  0
 BQX  CONST_31  H26  N02  C01  N05   180.00   0.0  0
 BQX  CONST_32  H31  N35  C34  C28     0.00   0.0  0
 BQX  CONST_33  H32  N35  C34  C28   180.00   0.0  0
 BQX  CONST_34  O17  C15  N14  C13     0.00   0.0  0
 BQX  CONST_35  S18  N16  C15  O17     0.00   0.0  0
 BQX  CONST_36  N16  C15  N14  C13   180.00   0.0  0
 BQX  CONST_37  S18  N16  C15  N14   180.00   0.0  0
 BQX  CONST_38  H28  N14  C15  O17   180.00   0.0  0
 BQX  CONST_39  H29  N16  C15  O17   180.00   0.0  0
 BQX  Var_01    H13  C06  S07  C08   -78.41  30.0  1
 BQX  Var_02    C27  N26  C25  C24    74.67  30.0  2
 BQX  Var_03    C12  C11  C10  C08  -176.22  30.0  3
 BQX  Var_04    N26  C25  C24  C23   179.56  30.0  3
 BQX  Var_05    C13  C12  C11  C10  -179.14  30.0  3
 BQX  Var_06    C12  C13  N14  C15  -164.33  30.0  1
 BQX  Var_07    N21  S18  N16  C15    61.94  30.0  3
 BQX  Var_08    C25  C24  C23  C22   178.56  30.0  1
 BQX  Var_09    N16  S18  N21  C22    56.68  30.0  3
 BQX  Var_10    N21  C22  C23  C24   179.56  30.0  1
 BQX  Var_11    N14  C13  C12  C11  -176.68  30.0  1
 BQX  Var_12    S18  N21  C22  C23   162.47  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
 BQX  chir_01  C03  C06  N02  C04  positiv
 BQX  chir_02  C04  N05  C08  C03  positiv
 BQX  chir_03  C08  S07  C04  C10  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
 BQX  plan-1  C28  0.020
 BQX  plan-1  C25  0.020
 BQX  plan-1  C27  0.020
 BQX  plan-1  C30  0.020
 BQX  plan-1  C32  0.020
 BQX  plan-1  C34  0.020
 BQX  plan-1  N26  0.020
 BQX  plan-1  N29  0.020
 BQX  plan-1  N31  0.020
 BQX  plan-1  N33  0.020
 BQX  plan-1  H24  0.020
 BQX  plan-1  H25  0.020
 BQX  plan-1  N35  0.020
 BQX  plan-2  C13  0.020
 BQX  plan-2  C15  0.020
 BQX  plan-2  N14  0.020
 BQX  plan-2  N16  0.020
 BQX  plan-2  O17  0.020
 BQX  plan-2  S18  0.020
 BQX  plan-2  H28  0.020
 BQX  plan-2  H29  0.020
 BQX  plan-3  C34  0.020
 BQX  plan-3  H31  0.020
 BQX  plan-3  H32  0.020
 BQX  plan-3  N35  0.020
 BQX  plan-4  C01  0.020
 BQX  plan-4  C03  0.020
 BQX  plan-4  C04  0.020
 BQX  plan-4  N02  0.020
 BQX  plan-4  N05  0.020
 BQX  plan-4  O09  0.020
 BQX  plan-4  H26  0.020
 BQX  plan-4  H27  0.020

