# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 05:50:47 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc(OC)cc(c2)c3cccc4cnccc34
#
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
 1QZ  1QZ  6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine  ligand  57  32  .  2021-08-03  2022-07-21
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1QZ
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
 1QZ  CAA  C  CH3   0  -0.666   4.8559   3.2073  -0.4354
 1QZ  CAQ  C  CH2   0  -0.527   5.4989   2.0470  -1.1951
 1QZ  C4   C  CR6   0   0.266   5.5539   0.8041  -0.3592
 1QZ  N3   N  N     0  -0.500   6.6984   0.5399   0.2579
 1QZ  C2   C  CR6   0   0.537   6.7283  -0.5539   1.0290
 1QZ  NAD  N  NH2   0  -0.820   7.8802  -0.8042   1.6779
 1QZ  N1   N  N     0  -0.505   5.7240  -1.4039   1.2334
 1QZ  C6   C  CR6   0   0.463   4.5754  -1.1425   0.6198
 1QZ  NAE  N  NH2   0  -0.827   3.5563  -1.9850   0.8190
 1QZ  C5   C  CR6   0  -0.341   4.4294  -0.0074  -0.2217
 1QZ  CAF  C  CSP   0   0.096   3.1932   0.2611  -0.8585
 1QZ  CAG  C  CSP   0   0.140   2.1149   0.4485  -1.3691
 1QZ  CBF  C  CH1   0  -0.514   0.8091   0.6810  -1.9824
 1QZ  CAC  C  CH3   0  -0.640   0.7852   0.2401  -3.4515
 1QZ  CAZ  C  CR6   0   0.195  -0.2803  -0.0013  -1.1774
 1QZ  CAP  C  CR16  0  -0.400  -1.3566   0.7376  -0.6985
 1QZ  CAO  C  CR16  0  -0.411  -0.2229  -1.3649  -0.9378
 1QZ  CAX  C  CR6   0   0.422  -1.2355  -1.9985  -0.2176
 1QZ  OAU  O  O2    0  -0.472  -1.0896  -3.3223  -0.0294
 1QZ  CAN  C  CR16  0  -0.449  -2.3106  -1.2563   0.2642
 1QZ  CAY  C  CR6   0   0.081  -2.3711   0.1152   0.0206
 1QZ  CBC  C  CR6   0   0.064  -3.4900   0.9191   0.5612
 1QZ  CBE  C  CR66  0   0.189  -4.8442   0.6404   0.2197
 1QZ  CAL  C  CR16  0  -0.408  -5.2466  -0.3655  -0.6890
 1QZ  CAI  C  CR16  0  -0.082  -6.5754  -0.5441  -0.9531
 1QZ  NAR  N  N     0  -0.406  -7.5607   0.1922  -0.3923
 1QZ  CAM  C  CR16  0  -0.089  -7.2115   1.1367   0.4364
 1QZ  CBD  C  CR66  0   0.004  -5.8727   1.4298   0.7898
 1QZ  CAK  C  CR16  0  -0.314  -5.5589   2.4851   1.6719
 1QZ  CAH  C  CR16  0  -0.244  -4.2523   2.7522   1.9694
 1QZ  CAJ  C  CR16  0  -0.303  -3.2248   1.9669   1.4108
 1QZ  CAB  C  CH3   0  -0.440  -2.1003  -4.0242   0.6682
 1QZ  H1   H  HCH3  0   0.237   4.8293   4.1016  -1.0579
 1QZ  H2   H  HCH3  0   0.232   3.8315   2.9724  -0.1460
 1QZ  H3   H  HCH3  0   0.230   5.4166   3.4449   0.4691
 1QZ  H4   H  HCH2  0   0.244   4.9321   1.8517  -2.1077
 1QZ  H5   H  HCH2  0   0.250   6.5142   2.3157  -1.4889
 1QZ  H6   H  HNH2  0   0.395   8.7031  -0.2846   1.4285
 1QZ  H7   H  HNH2  0   0.394   8.0080  -1.6923   2.1302
 1QZ  H8   H  HNH2  0   0.400   3.6742  -2.7881   1.4115
 1QZ  H9   H  HNH2  0   0.402   2.6633  -1.8390   0.3819
 1QZ  H10  H  HCH1  0   0.286   0.6186   1.7583  -1.9548
 1QZ  H11  H  HCH3  0   0.242  -0.1899   0.4543  -3.8889
 1QZ  H12  H  HCH3  0   0.243   1.5420   0.7755  -4.0239
 1QZ  H13  H  HCH3  0   0.233   0.9783  -0.8280  -3.5448
 1QZ  H14  H  HCR6  0   0.252  -1.4110   1.8018  -0.8945
 1QZ  H15  H  HCR6  0   0.259   0.6084  -1.9549  -1.3097
 1QZ  H16  H  HCR6  0   0.284  -3.0959  -1.7227   0.8442
 1QZ  H17  H  HCR6  0   0.270  -4.5183  -0.9903  -1.1867
 1QZ  H18  H  HCR6  0   0.266  -6.8936  -1.3107  -1.6498
 1QZ  H19  H  HCR6  0   0.268  -8.0073   1.7342   0.8737
 1QZ  H20  H  HCR6  0   0.263  -6.3594   3.0777   2.0973
 1QZ  H21  H  HCR6  0   0.267  -3.9968   3.5627   2.6387
 1QZ  H22  H  HCR6  0   0.264  -2.1980   2.1852   1.6764
 1QZ  H23  H  HCH3  0   0.229  -3.0687  -3.9506   0.1662
 1QZ  H24  H  HCH3  0   0.262  -1.7942  -5.0669   0.6867
 1QZ  H25  H  HCH3  0   0.230  -2.2070  -3.6706   1.6969

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
 1QZ  NAD  C2   single    1.346  0.020  1.346
 1QZ  N3   C2   aromatic  1.339  0.020  1.339
 1QZ  N3   C4   aromatic  1.327  0.020  1.327
 1QZ  C2   N1   aromatic  1.332  0.020  1.332
 1QZ  CAA  CAQ  single    1.529  0.020  1.529
 1QZ  CAQ  C4   single    1.499  0.020  1.499
 1QZ  C4   C5   aromatic  1.393  0.020  1.393
 1QZ  N1   C6   aromatic  1.328  0.020  1.328
 1QZ  C6   C5   aromatic  1.421  0.020  1.421
 1QZ  C6   NAE  single    1.337  0.020  1.337
 1QZ  C5   CAF  single    1.416  0.020  1.416
 1QZ  CAF  CAG  triple    1.208  0.020  1.208
 1QZ  CAG  CBF  single    1.461  0.020  1.461
 1QZ  CAH  CAK  aromatic  1.366  0.020  1.366
 1QZ  CAH  CAJ  aromatic  1.409  0.020  1.409
 1QZ  CAK  CBD  aromatic  1.411  0.020  1.411
 1QZ  CAJ  CBC  aromatic  1.375  0.020  1.375
 1QZ  CBD  CAM  aromatic  1.415  0.020  1.415
 1QZ  CBD  CBE  aromatic  1.416  0.020  1.416
 1QZ  CBC  CAY  single    1.480  0.020  1.480
 1QZ  CBC  CBE  aromatic  1.424  0.020  1.424
 1QZ  CAM  NAR  aromatic  1.304  0.020  1.304
 1QZ  CAN  CAY  aromatic  1.394  0.020  1.394
 1QZ  CAN  CAX  aromatic  1.392  0.020  1.392
 1QZ  CAB  OAU  single    1.414  0.020  1.414
 1QZ  CAY  CAP  aromatic  1.391  0.020  1.391
 1QZ  CAP  CAZ  aromatic  1.391  0.020  1.391
 1QZ  CBE  CAL  aromatic  1.414  0.020  1.414
 1QZ  CAX  OAU  single    1.345  0.020  1.345
 1QZ  CAX  CAO  aromatic  1.395  0.020  1.395
 1QZ  CAZ  CAO  aromatic  1.386  0.020  1.386
 1QZ  CAZ  CBF  single    1.517  0.020  1.517
 1QZ  CBF  CAC  single    1.534  0.020  1.534
 1QZ  NAR  CAI  aromatic  1.352  0.020  1.352
 1QZ  CAL  CAI  aromatic  1.367  0.020  1.367
 1QZ  CAA  H1   single    0.970  0.020  1.090
 1QZ  CAA  H2   single    0.970  0.020  1.090
 1QZ  CAA  H3   single    0.970  0.020  1.090
 1QZ  CAQ  H4   single    0.970  0.020  1.090
 1QZ  CAQ  H5   single    0.970  0.020  1.090
 1QZ  NAD  H6   single    0.890  0.020  1.040
 1QZ  NAD  H7   single    0.890  0.020  1.040
 1QZ  NAE  H8   single    0.860  0.020  1.020
 1QZ  NAE  H9   single    0.860  0.020  1.020
 1QZ  CBF  H10  single    0.970  0.020  1.090
 1QZ  CAC  H11  single    0.970  0.020  1.090
 1QZ  CAC  H12  single    0.970  0.020  1.090
 1QZ  CAC  H13  single    0.970  0.020  1.090
 1QZ  CAP  H14  single    0.930  0.020  1.080
 1QZ  CAO  H15  single    0.930  0.020  1.080
 1QZ  CAN  H16  single    0.930  0.020  1.080
 1QZ  CAL  H17  single    0.930  0.020  1.080
 1QZ  CAI  H18  single    0.930  0.020  1.080
 1QZ  CAM  H19  single    0.930  0.020  1.080
 1QZ  CAK  H20  single    0.930  0.020  1.080
 1QZ  CAH  H21  single    0.930  0.020  1.080
 1QZ  CAJ  H22  single    0.930  0.020  1.080
 1QZ  CAB  H23  single    0.970  0.020  1.090
 1QZ  CAB  H24  single    0.970  0.020  1.090
 1QZ  CAB  H25  single    0.970  0.020  1.090

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
 1QZ  H3   CAA  H2   108.06  3.000
 1QZ  H3   CAA  H1   107.91  3.000
 1QZ  H2   CAA  H1   107.78  3.000
 1QZ  H3   CAA  CAQ  111.18  3.000
 1QZ  H2   CAA  CAQ  111.33  3.000
 1QZ  H1   CAA  CAQ  110.44  3.000
 1QZ  H5   CAQ  H4   107.59  3.000
 1QZ  H5   CAQ  C4   108.69  3.000
 1QZ  H4   CAQ  C4   109.68  3.000
 1QZ  H5   CAQ  CAA  109.79  3.000
 1QZ  H4   CAQ  CAA  109.44  3.000
 1QZ  C4   CAQ  CAA  111.57  3.000
 1QZ  C5   C4   N3   122.29  3.000
 1QZ  C5   C4   CAQ  120.55  3.000
 1QZ  N3   C4   CAQ  117.13  3.000
 1QZ  C2   N3   C4   116.73  3.000
 1QZ  N1   C2   NAD  116.93  3.000
 1QZ  N1   C2   N3   126.39  3.000
 1QZ  NAD  C2   N3   116.68  3.000
 1QZ  H7   NAD  H6   117.70  3.000
 1QZ  H7   NAD  C2   119.36  3.000
 1QZ  H6   NAD  C2   119.03  3.000
 1QZ  C6   N1   C2   117.11  3.000
 1QZ  C5   C6   NAE  120.89  3.000
 1QZ  NAE  C6   N1   117.79  3.000
 1QZ  C5   C6   N1   121.32  3.000
 1QZ  H9   NAE  H8   118.48  3.000
 1QZ  H9   NAE  C6   121.40  3.000
 1QZ  H8   NAE  C6   120.13  3.000
 1QZ  CAF  C5   C6   120.50  3.000
 1QZ  CAF  C5   C4   123.34  3.000
 1QZ  C6   C5   C4   116.16  3.000
 1QZ  CAG  CAF  C5   180.00  3.000
 1QZ  CBF  CAG  CAF  180.00  3.000
 1QZ  H10  CBF  CAZ  107.72  3.000
 1QZ  H10  CBF  CAC  107.72  3.000
 1QZ  CAZ  CBF  CAC  111.58  3.000
 1QZ  H10  CBF  CAG  107.55  3.000
 1QZ  CAC  CBF  CAG  111.73  3.000
 1QZ  CAZ  CBF  CAG  110.34  3.000
 1QZ  H13  CAC  H12  108.28  3.000
 1QZ  H13  CAC  H11  108.48  3.000
 1QZ  H12  CAC  H11  108.30  3.000
 1QZ  H13  CAC  CBF  111.17  3.000
 1QZ  H12  CAC  CBF  110.55  3.000
 1QZ  H11  CAC  CBF  109.98  3.000
 1QZ  CAO  CAZ  CAP  119.70  3.000
 1QZ  CAO  CAZ  CBF  120.31  3.000
 1QZ  CAP  CAZ  CBF  119.98  3.000
 1QZ  H14  CAP  CAY  119.77  3.000
 1QZ  H14  CAP  CAZ  119.90  3.000
 1QZ  CAY  CAP  CAZ  120.33  3.000
 1QZ  H15  CAO  CAX  119.09  3.000
 1QZ  H15  CAO  CAZ  120.50  3.000
 1QZ  CAX  CAO  CAZ  120.41  3.000
 1QZ  CAN  CAX  OAU  124.05  3.000
 1QZ  OAU  CAX  CAO  116.14  3.000
 1QZ  CAN  CAX  CAO  119.81  3.000
 1QZ  CAB  OAU  CAX  118.68  3.000
 1QZ  H16  CAN  CAY  119.09  3.000
 1QZ  H16  CAN  CAX  121.07  3.000
 1QZ  CAY  CAN  CAX  119.82  3.000
 1QZ  CBC  CAY  CAN  120.21  3.000
 1QZ  CAN  CAY  CAP  119.93  3.000
 1QZ  CBC  CAY  CAP  119.83  3.000
 1QZ  CAJ  CBC  CBE  118.73  3.000
 1QZ  CBE  CBC  CAY  121.67  3.000
 1QZ  CAJ  CBC  CAY  119.60  3.000
 1QZ  CBD  CBE  CAL  116.65  3.000
 1QZ  CAL  CBE  CBC  124.33  3.000
 1QZ  CBD  CBE  CBC  119.01  3.000
 1QZ  H17  CAL  CAI  119.38  3.000
 1QZ  H17  CAL  CBE  121.02  3.000
 1QZ  CAI  CAL  CBE  119.60  3.000
 1QZ  H18  CAI  NAR  115.98  3.000
 1QZ  H18  CAI  CAL  120.15  3.000
 1QZ  NAR  CAI  CAL  123.87  3.000
 1QZ  CAM  NAR  CAI  117.58  3.000
 1QZ  H19  CAM  CBD  118.57  3.000
 1QZ  H19  CAM  NAR  117.24  3.000
 1QZ  CBD  CAM  NAR  124.19  3.000
 1QZ  CAK  CBD  CAM  121.43  3.000
 1QZ  CAM  CBD  CBE  118.10  3.000
 1QZ  CAK  CBD  CBE  120.47  3.000
 1QZ  H20  CAK  CAH  120.95  3.000
 1QZ  H20  CAK  CBD  119.38  3.000
 1QZ  CAH  CAK  CBD  119.67  3.000
 1QZ  H21  CAH  CAJ  119.39  3.000
 1QZ  H21  CAH  CAK  120.47  3.000
 1QZ  CAJ  CAH  CAK  120.14  3.000
 1QZ  H22  CAJ  CAH  118.82  3.000
 1QZ  H22  CAJ  CBC  119.22  3.000
 1QZ  CAH  CAJ  CBC  121.95  3.000
 1QZ  H25  CAB  H24  108.77  3.000
 1QZ  H25  CAB  H23  108.90  3.000
 1QZ  H24  CAB  H23  108.78  3.000
 1QZ  H25  CAB  OAU  111.93  3.000
 1QZ  H24  CAB  OAU  106.45  3.000
 1QZ  H23  CAB  OAU  111.91  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
 1QZ  CONST_01  N1   C2   N3   C4     0.00   0.0  0
 1QZ  CONST_02  N1   C6   C5   C4     0.00   0.0  0
 1QZ  CONST_03  C6   N1   C2   N3     0.00   0.0  0
 1QZ  CONST_04  C6   C5   C4   N3     0.00   0.0  0
 1QZ  CONST_05  C5   C4   N3   C2     0.00   0.0  0
 1QZ  CONST_06  C5   C6   N1   C2     0.00   0.0  0
 1QZ  CONST_07  CBC  CAY  CAP  CAZ  180.00   0.0  0
 1QZ  CONST_08  CAN  CAY  CAP  CAZ    0.00   0.0  0
 1QZ  CONST_09  CAN  CAX  CAO  CAZ    0.00   0.0  0
 1QZ  CONST_12  CAX  CAN  CAY  CAP    0.00   0.0  0
 1QZ  CONST_13  CAX  CAO  CAZ  CAP    0.00   0.0  0
 1QZ  CONST_14  CAY  CAN  CAX  CAO    0.00   0.0  0
 1QZ  CONST_15  CAY  CAP  CAZ  CAO    0.00   0.0  0
 1QZ  CONST_16  CBC  CAY  CAN  CAX  180.00   0.0  0
 1QZ  CONST_19  CAH  CAJ  CBC  CAY  180.00   0.0  0
 1QZ  CONST_20  CBD  CBE  CBC  CAY  180.00   0.0  0
 1QZ  CONST_21  CAL  CBE  CBC  CAY    0.00   0.0  0
 1QZ  CONST_22  CAK  CAH  CAJ  CBC    0.00   0.0  0
 1QZ  CONST_23  CAK  CBD  CBE  CBC    0.00   0.0  0
 1QZ  CONST_24  CAM  CBD  CBE  CBC  180.00   0.0  0
 1QZ  CONST_25  CAI  CAL  CBE  CBC  180.00   0.0  0
 1QZ  CONST_26  CAH  CAK  CBD  CBE    0.00   0.0  0
 1QZ  CONST_27  NAR  CAM  CBD  CBE    0.00   0.0  0
 1QZ  CONST_28  CAH  CAJ  CBC  CBE    0.00   0.0  0
 1QZ  CONST_29  NAR  CAI  CAL  CBE    0.00   0.0  0
 1QZ  CONST_30  CAK  CBD  CBE  CAL  180.00   0.0  0
 1QZ  CONST_31  CAM  CBD  CBE  CAL    0.00   0.0  0
 1QZ  CONST_32  CAJ  CBC  CBE  CAL  180.00   0.0  0
 1QZ  CONST_33  CAM  NAR  CAI  CAL    0.00   0.0  0
 1QZ  CONST_34  CBD  CAM  NAR  CAI    0.00   0.0  0
 1QZ  CONST_35  CBD  CBE  CAL  CAI    0.00   0.0  0
 1QZ  CONST_36  CAK  CBD  CAM  NAR  180.00   0.0  0
 1QZ  CONST_37  CAH  CAK  CBD  CAM  180.00   0.0  0
 1QZ  CONST_38  CAJ  CAH  CAK  CBD    0.00   0.0  0
 1QZ  CONST_39  CAJ  CBC  CBE  CBD    0.00   0.0  0
 1QZ  CONST_40  C2   N3   C4   CAQ  180.00   0.0  0
 1QZ  CONST_41  C6   C5   C4   CAQ  180.00   0.0  0
 1QZ  CONST_42  NAD  C2   N3   C4   180.00   0.0  0
 1QZ  CONST_43  NAE  C6   C5   C4   180.00   0.0  0
 1QZ  CONST_44  CAF  C5   C4   N3   180.00   0.0  0
 1QZ  CONST_45  NAE  C6   N1   C2   180.00   0.0  0
 1QZ  CONST_46  C6   N1   C2   NAD  180.00   0.0  0
 1QZ  CONST_47  CAF  C5   C6   N1   180.00   0.0  0
 1QZ  CONST_48  CAY  CAP  CAZ  CBF  180.00   0.0  0
 1QZ  CONST_49  CAX  CAO  CAZ  CBF  180.00   0.0  0
 1QZ  CONST_50  OAU  CAX  CAO  CAZ  180.00   0.0  0
 1QZ  CONST_51  CAY  CAN  CAX  OAU  180.00   0.0  0
 1QZ  CONST_52  H16  CAN  CAY  CAP  180.00   0.0  0
 1QZ  CONST_53  H15  CAO  CAZ  CAP  180.00   0.0  0
 1QZ  CONST_54  H14  CAP  CAZ  CAO  180.00   0.0  0
 1QZ  CONST_55  H22  CAJ  CBC  CAY    0.00   0.0  0
 1QZ  CONST_56  H21  CAH  CAJ  CBC  180.00   0.0  0
 1QZ  CONST_57  H17  CAL  CBE  CBC    0.00   0.0  0
 1QZ  CONST_58  H20  CAK  CBD  CBE  180.00   0.0  0
 1QZ  CONST_59  H19  CAM  CBD  CBE  180.00   0.0  0
 1QZ  CONST_60  H18  CAI  CAL  CBE  180.00   0.0  0
 1QZ  CONST_61  H6   NAD  C2   N3     0.00   0.0  0
 1QZ  CONST_62  H7   NAD  C2   N3   180.00   0.0  0
 1QZ  CONST_63  H8   NAE  C6   N1     0.00   0.0  0
 1QZ  CONST_64  H9   NAE  C6   N1   180.00   0.0  0
 1QZ  Var_01    N3   C4   CAQ  CAA  -98.00  30.0  2
 1QZ  Var_02    H1   CAA  CAQ  C4   179.76  30.0  3
 1QZ  Var_03    H23  CAB  OAU  CAX   60.11  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
 1QZ  chir_01  CBF  CAG  CAZ  CAC  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
 1QZ  plan-1  CAQ  0.020
 1QZ  plan-1  C4   0.020
 1QZ  plan-1  N3   0.020
 1QZ  plan-1  C2   0.020
 1QZ  plan-1  NAD  0.020
 1QZ  plan-1  N1   0.020
 1QZ  plan-1  C6   0.020
 1QZ  plan-1  NAE  0.020
 1QZ  plan-1  C5   0.020
 1QZ  plan-1  CAF  0.020
 1QZ  plan-1  CAG  0.020
 1QZ  plan-2  CBF  0.020
 1QZ  plan-2  CAZ  0.020
 1QZ  plan-2  CAP  0.020
 1QZ  plan-2  CAO  0.020
 1QZ  plan-2  CAX  0.020
 1QZ  plan-2  OAU  0.020
 1QZ  plan-2  CAN  0.020
 1QZ  plan-2  CAY  0.020
 1QZ  plan-2  CBC  0.020
 1QZ  plan-2  H14  0.020
 1QZ  plan-2  H15  0.020
 1QZ  plan-2  H16  0.020
 1QZ  plan-3  CAY  0.020
 1QZ  plan-3  CBC  0.020
 1QZ  plan-3  CBE  0.020
 1QZ  plan-3  CAL  0.020
 1QZ  plan-3  CAI  0.020
 1QZ  plan-3  NAR  0.020
 1QZ  plan-3  CAM  0.020
 1QZ  plan-3  CBD  0.020
 1QZ  plan-3  CAK  0.020
 1QZ  plan-3  CAH  0.020
 1QZ  plan-3  CAJ  0.020
 1QZ  plan-3  H17  0.020
 1QZ  plan-3  H18  0.020
 1QZ  plan-3  H19  0.020
 1QZ  plan-3  H20  0.020
 1QZ  plan-3  H21  0.020
 1QZ  plan-3  H22  0.020
 1QZ  plan-4  C2   0.020
 1QZ  plan-4  NAD  0.020
 1QZ  plan-4  H6   0.020
 1QZ  plan-4  H7   0.020
 1QZ  plan-5  C6   0.020
 1QZ  plan-5  NAE  0.020
 1QZ  plan-5  H8   0.020
 1QZ  plan-5  H9   0.020

