# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:46:02 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 1-[4-(2-azanylpyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F
#
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
 LQ5  LQ5  1-[4-(2-azanylpyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea  ligand  62  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LQ5
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
 LQ5  C02   C  CR16  0  -0.304   5.3408  -0.1893   1.2024
 LQ5  C03   C  CR16  0  -0.301   3.9939  -0.1037   0.8806
 LQ5  C04   C  CR6   0   0.369   3.5187   0.9867   0.1526
 LQ5  C06   C  CR16  0  -0.297   5.7657   1.8772   0.0580
 LQ5  C07   C  CR6   0   0.346   6.2189   0.7983   0.7964
 LQ5  O08   O  O2    0  -0.512   7.5427   0.7399   1.1838
 LQ5  C09   C  CR6   0   0.548   8.4404   0.1669   0.3692
 LQ5  C10   C  CR16  0  -0.446   9.7732   0.1688   0.7827
 LQ5  C11   C  CR16  0  -0.018  10.6483  -0.4294  -0.0985
 LQ5  N12   N  N     0  -0.474  10.2813  -0.9753  -1.2519
 LQ5  C13   C  CR6   0   0.556   8.9773  -0.9199  -1.5326
 LQ5  N17   N  NH2   0  -0.818   8.5616  -1.4890  -2.6755
 LQ5  C18   C  C     0   0.739   1.0836   0.7000   0.4463
 LQ5  N19   N  NH1   0  -0.799  -0.0857   1.0573  -0.1716
 LQ5  C20   C  CR6   0   0.409  -1.3906   0.8258   0.2525
 LQ5  C21   C  CR16  0  -0.300  -1.7553   0.2020   1.4421
 LQ5  C22   C  CR16  0  -0.294  -3.1008   0.0453   1.7393
 LQ5  C23   C  CR6   0   0.143  -4.1249   0.4770   0.9071
 LQ5  C24   C  CR6   0  -0.248  -3.7428   1.1135  -0.2823
 LQ5  C25   C  CT    0   1.057  -4.7643   1.6884  -1.2243
 LQ5  F26   F  F     0  -0.303  -4.2064   2.2175  -2.3203
 LQ5  F27   F  F     0  -0.303  -5.6519   0.7867  -1.6486
 LQ5  F28   F  F     0  -0.318  -5.4629   2.6803  -0.6453
 LQ5  C29   C  CR16  0  -0.405  -2.4044   1.2817  -0.5945
 LQ5  C30   C  CH2   0  -0.391  -5.5534   0.2253   1.3233
 LQ5  N31   N  NT    0  -0.396  -6.1338  -0.9306   0.6670
 LQ5  C32   C  CH2   0  -0.285  -7.5779  -0.9382   0.7894
 LQ5  N30   N  N     0  -0.491   8.0362  -0.3608  -0.7581
 LQ5  C33   C  CH2   0  -0.283  -8.1722  -2.1132   0.0386
 LQ5  N34   N  NT    0  -0.412  -7.6229  -3.3611   0.5271
 LQ5  C26   C  CR16  0  -0.340   4.4208   1.9714  -0.2534
 LQ5  C35   C  CH2   0  -0.279  -6.1805  -3.3540   0.3978
 LQ5  C36   C  CH2   0  -0.286  -5.5792  -2.1798   1.1459
 LQ5  C37   C  CH3   0  -0.518  -8.2177  -4.5026  -0.1269
 LQ5  O39   O  O     0  -0.492   1.1405   0.0648   1.4828
 LQ5  N20   N  NH1   0  -0.789   2.1851   1.1344  -0.2404
 LQ5  H02   H  HCR6  0   0.272   5.7001  -1.0384   1.7697
 LQ5  H03   H  HCR6  0   0.276   3.3329  -0.8962   1.1927
 LQ5  H26   H  HCR6  0   0.276   4.0671   2.8266  -0.8165
 LQ5  H20   H  HNH1  0   0.414   2.0379   1.7850  -0.9968
 LQ5  H06   H  HCR6  0   0.274   6.4503   2.6521  -0.2618
 LQ5  H10   H  HCR6  0   0.276  10.0956   0.6074   1.7147
 LQ5  H11   H  HCR6  0   0.272  11.7063  -0.4712   0.1365
 LQ5  H171  H  HNH2  0   0.399   9.2403  -1.7917  -3.3516
 LQ5  H172  H  HNH2  0   0.399   7.6156  -1.3542  -2.9855
 LQ5  H19   H  HNH1  0   0.418  -0.0119   1.5508  -1.0489
 LQ5  H21   H  HCR6  0   0.287  -1.0160  -0.1580   2.1374
 LQ5  H29   H  HCR6  0   0.283  -2.1171   1.7802  -1.5108
 LQ5  H22   H  HCR6  0   0.265  -3.3637  -0.4395   2.6719
 LQ5  H301  H  HCH2  0   0.227  -5.5765   0.1192   2.4208
 LQ5  H302  H  HCH2  0   0.250  -6.1801   1.0902   1.1028
 LQ5  H321  H  HCH2  0   0.189  -7.9007  -0.9840   1.8443
 LQ5  H322  H  HCH2  0   0.234  -7.9758  -0.0108   0.3707
 LQ5  H361  H  HCH2  0   0.241  -4.4980  -2.1843   0.9913
 LQ5  H362  H  HCH2  0   0.186  -5.7501  -2.3094   2.2297
 LQ5  H331  H  HCH2  0   0.233  -9.2558  -2.1181   0.1812
 LQ5  H332  H  HCH2  0   0.188  -7.9883  -1.9822  -1.0422
 LQ5  H351  H  HCH2  0   0.234  -5.7787  -4.2832   0.8094
 LQ5  H352  H  HCH2  0   0.187  -5.8664  -3.3060  -0.6597
 LQ5  H371  H  HCH3  0   0.190  -8.0410  -4.5239  -1.2141
 LQ5  H372  H  HCH3  0   0.232  -7.8166  -5.4264   0.2930
 LQ5  H373  H  HCH3  0   0.232  -9.2974  -4.5034   0.0320

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
 LQ5  C02  C03   aromatic  1.387  0.020  1.387
 LQ5  C02  C07   aromatic  1.383  0.020  1.383
 LQ5  C03  C04   aromatic  1.395  0.020  1.395
 LQ5  C04  C26   aromatic  1.396  0.020  1.396
 LQ5  C04  N20   single    1.398  0.020  1.398
 LQ5  C06  C07   aromatic  1.384  0.020  1.384
 LQ5  C06  C26   aromatic  1.384  0.020  1.384
 LQ5  C07  O08   single    1.381  0.020  1.381
 LQ5  O08  C09   single    1.341  0.020  1.341
 LQ5  C09  C10   aromatic  1.396  0.020  1.396
 LQ5  C09  N30   aromatic  1.309  0.020  1.309
 LQ5  C10  C11   aromatic  1.378  0.020  1.378
 LQ5  C11  N12   aromatic  1.328  0.020  1.328
 LQ5  N12  C13   aromatic  1.335  0.020  1.335
 LQ5  C13  N17   single    1.343  0.020  1.343
 LQ5  C13  N30   aromatic  1.341  0.020  1.341
 LQ5  C18  N19   single    1.370  0.020  1.370
 LQ5  C18  O39   double    1.217  0.020  1.217
 LQ5  C18  N20   single    1.369  0.020  1.369
 LQ5  N19  C20   single    1.391  0.020  1.391
 LQ5  C20  C21   aromatic  1.392  0.020  1.392
 LQ5  C20  C29   aromatic  1.397  0.020  1.397
 LQ5  C21  C22   aromatic  1.387  0.020  1.387
 LQ5  C22  C23   aromatic  1.388  0.020  1.388
 LQ5  C23  C24   aromatic  1.402  0.020  1.402
 LQ5  C23  C30   single    1.509  0.020  1.509
 LQ5  C24  C25   single    1.504  0.020  1.504
 LQ5  C24  C29   aromatic  1.385  0.020  1.385
 LQ5  C25  F26   single    1.339  0.020  1.339
 LQ5  C25  F27   single    1.334  0.020  1.334
 LQ5  C25  F28   single    1.344  0.020  1.344
 LQ5  C30  N31   single    1.450  0.020  1.450
 LQ5  N31  C32   single    1.449  0.020  1.449
 LQ5  N31  C36   single    1.448  0.020  1.448
 LQ5  C32  C33   single    1.516  0.020  1.516
 LQ5  C33  N34   single    1.448  0.020  1.448
 LQ5  N34  C35   single    1.448  0.020  1.448
 LQ5  N34  C37   single    1.444  0.020  1.444
 LQ5  C35  C36   single    1.517  0.020  1.517
 LQ5  C02  H02   single    0.930  0.020  1.080
 LQ5  C03  H03   single    0.930  0.020  1.080
 LQ5  C26  H26   single    0.930  0.020  1.080
 LQ5  N20  H20   single    0.860  0.020  1.020
 LQ5  C06  H06   single    0.930  0.020  1.080
 LQ5  C10  H10   single    0.930  0.020  1.080
 LQ5  C11  H11   single    0.930  0.020  1.080
 LQ5  N17  H171  single    0.860  0.020  1.020
 LQ5  N17  H172  single    0.860  0.020  1.020
 LQ5  N19  H19   single    0.860  0.020  1.020
 LQ5  C21  H21   single    0.930  0.020  1.080
 LQ5  C29  H29   single    0.930  0.020  1.080
 LQ5  C22  H22   single    0.930  0.020  1.080
 LQ5  C30  H301  single    0.970  0.020  1.090
 LQ5  C30  H302  single    0.970  0.020  1.090
 LQ5  C32  H321  single    0.970  0.020  1.090
 LQ5  C32  H322  single    0.970  0.020  1.090
 LQ5  C36  H361  single    0.970  0.020  1.090
 LQ5  C36  H362  single    0.970  0.020  1.090
 LQ5  C33  H331  single    0.970  0.020  1.090
 LQ5  C33  H332  single    0.970  0.020  1.090
 LQ5  C35  H351  single    0.970  0.020  1.090
 LQ5  C35  H352  single    0.970  0.020  1.090
 LQ5  C37  H371  single    0.970  0.020  1.090
 LQ5  C37  H372  single    0.970  0.020  1.090
 LQ5  C37  H373  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
 LQ5  H02   C02  C07   120.22  3.000
 LQ5  H02   C02  C03   119.48  3.000
 LQ5  C07   C02  C03   120.30  3.000
 LQ5  H03   C03  C04   121.13  3.000
 LQ5  H03   C03  C02   118.86  3.000
 LQ5  C04   C03  C02   120.00  3.000
 LQ5  N20   C04  C26   117.40  3.000
 LQ5  N20   C04  C03   123.66  3.000
 LQ5  C26   C04  C03   118.90  3.000
 LQ5  H06   C06  C26   119.96  3.000
 LQ5  H06   C06  C07   120.58  3.000
 LQ5  C26   C06  C07   119.44  3.000
 LQ5  O08   C07  C06   119.79  3.000
 LQ5  O08   C07  C02   119.77  3.000
 LQ5  C06   C07  C02   120.37  3.000
 LQ5  C09   O08  C07   119.31  3.000
 LQ5  N30   C09  C10   123.42  3.000
 LQ5  N30   C09  O08   119.27  3.000
 LQ5  C10   C09  O08   117.31  3.000
 LQ5  H10   C10  C11   122.60  3.000
 LQ5  H10   C10  C09   122.80  3.000
 LQ5  C11   C10  C09   114.60  3.000
 LQ5  H11   C11  N12   116.23  3.000
 LQ5  H11   C11  C10   119.83  3.000
 LQ5  N12   C11  C10   123.94  3.000
 LQ5  C13   N12  C11   115.82  3.000
 LQ5  N30   C13  N17   116.81  3.000
 LQ5  N30   C13  N12   125.54  3.000
 LQ5  N17   C13  N12   117.64  3.000
 LQ5  H172  N17  H171  117.97  3.000
 LQ5  H172  N17  C13   119.82  3.000
 LQ5  H171  N17  C13   119.43  3.000
 LQ5  N20   C18  O39   123.73  3.000
 LQ5  N20   C18  N19   112.20  3.000
 LQ5  O39   C18  N19   124.07  3.000
 LQ5  H19   N19  C20   114.51  3.000
 LQ5  H19   N19  C18   117.21  3.000
 LQ5  C20   N19  C18   128.28  3.000
 LQ5  C29   C20  C21   118.30  3.000
 LQ5  C29   C20  N19   116.19  3.000
 LQ5  C21   C20  N19   125.51  3.000
 LQ5  H21   C21  C22   119.34  3.000
 LQ5  H21   C21  C20   121.45  3.000
 LQ5  C22   C21  C20   119.21  3.000
 LQ5  H22   C22  C23   118.43  3.000
 LQ5  H22   C22  C21   118.06  3.000
 LQ5  C23   C22  C21   123.51  3.000
 LQ5  C30   C23  C24   124.59  3.000
 LQ5  C30   C23  C22   118.76  3.000
 LQ5  C24   C23  C22   116.65  3.000
 LQ5  C29   C24  C25   117.96  3.000
 LQ5  C29   C24  C23   120.65  3.000
 LQ5  C25   C24  C23   121.32  3.000
 LQ5  F28   C25  F27   106.85  3.000
 LQ5  F28   C25  F26   106.12  3.000
 LQ5  F27   C25  F26   106.50  3.000
 LQ5  F28   C25  C24   111.42  3.000
 LQ5  F27   C25  C24   113.12  3.000
 LQ5  F26   C25  C24   112.39  3.000
 LQ5  H29   C29  C24   120.24  3.000
 LQ5  H29   C29  C20   118.10  3.000
 LQ5  C24   C29  C20   121.67  3.000
 LQ5  H302  C30  H301  105.39  3.000
 LQ5  H302  C30  N31   108.09  3.000
 LQ5  H301  C30  N31   111.42  3.000
 LQ5  H302  C30  C23   110.85  3.000
 LQ5  H301  C30  C23   108.08  3.000
 LQ5  N31   C30  C23   112.77  3.000
 LQ5  C36   N31  C32   110.44  3.000
 LQ5  C36   N31  C30   112.61  3.000
 LQ5  C32   N31  C30   111.39  3.000
 LQ5  H322  C32  H321  107.15  3.000
 LQ5  H322  C32  C33   108.99  3.000
 LQ5  H321  C32  C33   109.05  3.000
 LQ5  H322  C32  N31   109.03  3.000
 LQ5  H321  C32  N31   111.85  3.000
 LQ5  C33   C32  N31   110.66  3.000
 LQ5  C13   N30  C09   116.67  3.000
 LQ5  H332  C33  H331  107.06  3.000
 LQ5  H332  C33  N34   111.67  3.000
 LQ5  H331  C33  N34   109.15  3.000
 LQ5  H332  C33  C32   109.12  3.000
 LQ5  H331  C33  C32   109.12  3.000
 LQ5  N34   C33  C32   110.62  3.000
 LQ5  C37   N34  C35   111.95  3.000
 LQ5  C37   N34  C33   111.85  3.000
 LQ5  C35   N34  C33   110.08  3.000
 LQ5  H26   C26  C06   119.21  3.000
 LQ5  H26   C26  C04   119.81  3.000
 LQ5  C06   C26  C04   120.97  3.000
 LQ5  H352  C35  H351  107.05  3.000
 LQ5  H352  C35  C36   109.02  3.000
 LQ5  H351  C35  C36   109.07  3.000
 LQ5  H352  C35  N34   111.66  3.000
 LQ5  H351  C35  N34   109.17  3.000
 LQ5  C36   C35  N34   110.77  3.000
 LQ5  H362  C36  H361  106.95  3.000
 LQ5  H362  C36  C35   109.37  3.000
 LQ5  H361  C36  C35   108.63  3.000
 LQ5  H362  C36  N31   111.49  3.000
 LQ5  H361  C36  N31   109.63  3.000
 LQ5  C35   C36  N31   110.67  3.000
 LQ5  H373  C37  H372  107.88  3.000
 LQ5  H373  C37  H371  107.60  3.000
 LQ5  H372  C37  H371  107.72  3.000
 LQ5  H373  C37  N34   110.02  3.000
 LQ5  H372  C37  N34   110.10  3.000
 LQ5  H371  C37  N34   113.34  3.000
 LQ5  H20   N20  C18   117.62  3.000
 LQ5  H20   N20  C04   114.71  3.000
 LQ5  C18   N20  C04   126.38  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
 LQ5  CONST_01  C26   C04  C03  C02     0.00   0.0  0
 LQ5  CONST_02  C26   C06  C07  C02     0.00   0.0  0
 LQ5  CONST_03  C06   C07  C02  C03     0.00   0.0  0
 LQ5  CONST_04  C06   C26  C04  C03     0.00   0.0  0
 LQ5  CONST_05  C07   C02  C03  C04     0.00   0.0  0
 LQ5  CONST_06  C07   C06  C26  C04     0.00   0.0  0
 LQ5  CONST_07  N12   C11  C10  C09     0.00   0.0  0
 LQ5  CONST_08  N12   C13  N30  C09     0.00   0.0  0
 LQ5  CONST_09  C13   N30  C09  C10     0.00   0.0  0
 LQ5  CONST_10  C13   N12  C11  C10     0.00   0.0  0
 LQ5  CONST_11  N30   C09  C10  C11     0.00   0.0  0
 LQ5  CONST_12  N30   C13  N12  C11     0.00   0.0  0
 LQ5  CONST_13  C23   C22  C21  C20     0.00   0.0  0
 LQ5  CONST_14  C23   C24  C29  C20     0.00   0.0  0
 LQ5  CONST_15  C24   C29  C20  C21     0.00   0.0  0
 LQ5  CONST_16  C24   C23  C22  C21     0.00   0.0  0
 LQ5  CONST_17  C29   C20  C21  C22     0.00   0.0  0
 LQ5  CONST_18  C29   C24  C23  C22     0.00   0.0  0
 LQ5  CONST_19  N20   C04  C03  C02   180.00   0.0  0
 LQ5  CONST_20  O08   C07  C02  C03   180.00   0.0  0
 LQ5  CONST_21  N20   C04  C26  C06   180.00   0.0  0
 LQ5  CONST_22  C26   C06  C07  O08   180.00   0.0  0
 LQ5  CONST_23  C11   C10  C09  O08   180.00   0.0  0
 LQ5  CONST_24  C13   N30  C09  O08   180.00   0.0  0
 LQ5  CONST_25  N17   C13  N30  C09   180.00   0.0  0
 LQ5  CONST_26  N17   C13  N12  C11   180.00   0.0  0
 LQ5  CONST_27  C22   C21  C20  N19   180.00   0.0  0
 LQ5  CONST_28  C24   C29  C20  N19   180.00   0.0  0
 LQ5  CONST_29  C25   C24  C29  C20   180.00   0.0  0
 LQ5  CONST_30  C30   C23  C22  C21   180.00   0.0  0
 LQ5  CONST_31  C25   C24  C23  C22   180.00   0.0  0
 LQ5  CONST_32  C30   C23  C24  C29   180.00   0.0  0
 LQ5  CONST_33  H06   C06  C07  C02   180.00   0.0  0
 LQ5  CONST_34  H26   C26  C04  C03   180.00   0.0  0
 LQ5  CONST_35  H02   C02  C03  C04   180.00   0.0  0
 LQ5  CONST_36  H03   C03  C02  C07   180.00   0.0  0
 LQ5  CONST_37  H11   C11  C10  C09   180.00   0.0  0
 LQ5  CONST_38  H10   C10  C11  N12   180.00   0.0  0
 LQ5  CONST_39  H22   C22  C21  C20   180.00   0.0  0
 LQ5  CONST_40  H29   C29  C20  C21   180.00   0.0  0
 LQ5  CONST_41  H21   C21  C22  C23   180.00   0.0  0
 LQ5  CONST_43  C21   C20  N19  C18     0.00   0.0  0
 LQ5  CONST_44  C29   C20  N19  C18   180.00   0.0  0
 LQ5  CONST_47  H171  N17  C13  N12     0.00   0.0  0
 LQ5  CONST_48  H172  N17  C13  N12   180.00   0.0  0
 LQ5  CONST_49  H19   N19  C20  C21   180.00   0.0  0
 LQ5  CONST_50  O39   C18  N20  C04     0.00   0.0  0
 LQ5  CONST_51  O39   C18  N19  C20     0.00   0.0  0
 LQ5  CONST_52  N19   C18  N20  C04   180.00   0.0  0
 LQ5  CONST_53  N20   C18  N19  C20   180.00   0.0  0
 LQ5  Var_01    N34   C33  C32  N31    57.61  30.0  1
 LQ5  Var_02    N34   C35  C36  N31   -57.28  30.0  1
 LQ5  Var_03    C35   C36  N31  C32    56.75  30.0  1
 LQ5  Var_04    C35   N34  C33  C32   -57.60  30.0  1
 LQ5  Var_05    C36   N31  C32  C33   -56.97  30.0  1
 LQ5  Var_06    C36   C35  N34  C33    57.47  30.0  1
 LQ5  Var_07    C10   C09  O08  C07   178.00  30.0  2
 LQ5  Var_08    N31   C30  C23  C22   -99.43  30.0  2
 LQ5  Var_09    C32   N31  C30  C23  -164.23  30.0  3
 LQ5  Var_10    F26   C25  C24  C23  -178.13  30.0  2
 LQ5  Var_11    H371  C37  N34  C33    61.80  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
 LQ5  plan-1  C02   0.020
 LQ5  plan-1  C03   0.020
 LQ5  plan-1  C04   0.020
 LQ5  plan-1  C06   0.020
 LQ5  plan-1  C07   0.020
 LQ5  plan-1  O08   0.020
 LQ5  plan-1  C26   0.020
 LQ5  plan-1  N20   0.020
 LQ5  plan-1  H02   0.020
 LQ5  plan-1  H03   0.020
 LQ5  plan-1  H26   0.020
 LQ5  plan-1  H06   0.020
 LQ5  plan-2  O08   0.020
 LQ5  plan-2  C09   0.020
 LQ5  plan-2  C10   0.020
 LQ5  plan-2  C11   0.020
 LQ5  plan-2  N12   0.020
 LQ5  plan-2  C13   0.020
 LQ5  plan-2  N17   0.020
 LQ5  plan-2  N30   0.020
 LQ5  plan-2  H10   0.020
 LQ5  plan-2  H11   0.020
 LQ5  plan-3  N19   0.020
 LQ5  plan-3  C20   0.020
 LQ5  plan-3  C21   0.020
 LQ5  plan-3  C22   0.020
 LQ5  plan-3  C23   0.020
 LQ5  plan-3  C24   0.020
 LQ5  plan-3  C25   0.020
 LQ5  plan-3  C29   0.020
 LQ5  plan-3  C30   0.020
 LQ5  plan-3  H21   0.020
 LQ5  plan-3  H29   0.020
 LQ5  plan-3  H22   0.020
 LQ5  plan-4  C04   0.020
 LQ5  plan-4  C18   0.020
 LQ5  plan-4  N19   0.020
 LQ5  plan-4  C20   0.020
 LQ5  plan-4  O39   0.020
 LQ5  plan-4  N20   0.020
 LQ5  plan-4  H20   0.020
 LQ5  plan-4  H19   0.020
 LQ5  plan-5  C13   0.020
 LQ5  plan-5  N17   0.020
 LQ5  plan-5  H171  0.020
 LQ5  plan-5  H172  0.020

