# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:16:07 2021
#   Inital geometry file: a 161 line input string
#   Ligand name: N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SCCOC)nc3c4ccc(F)cc4)c1
#
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
 QP1  QP1  N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide  ligand  65  37  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QP1
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
 QP1  C11  C  CR16  0  -0.293  73.1587   -9.9006  -6.0180
 QP1  C18  C  CH2   0  -0.610  75.2897   -7.5255  -0.0132
 QP1  C19  C  CR6   0   0.479  73.5373   -4.6647  -6.2244
 QP1  C20  C  CR16  0  -0.459  73.7178   -5.5442  -5.1459
 QP1  C21  C  CR6   0   0.137  72.8955   -6.6537  -5.0369
 QP1  C24  C  CR16  0  -0.319  76.5810   -1.6688  -3.4273
 QP1  C25  C  CR16  0  -0.383  76.9686   -1.5989  -4.7609
 QP1  C27  C  CR6   0   0.265  75.0329   -2.8856  -5.3964
 QP1  C29  C  CH3   0  -0.436  77.7004   -1.5605  -7.4824
 QP1  C30  C  CR16  0  -0.351  74.6124   -2.8690  -4.0760
 QP1  C31  C  C     0   0.583  74.5055   -3.4873  -1.1240
 QP1  C32  C  CH2   0  -0.574  74.3193   -3.3686   0.3692
 QP1  C33  C  CH3   0  -0.672  73.0650   -4.0721   0.8660
 QP1  C35  C  CH2   0  -0.118  76.2378   -8.4833  -0.6934
 QP1  O36  O  O2    0  -0.474  76.1598   -9.7388  -0.0808
 QP1  C01  C  CR16  0  -0.280  71.7144  -11.0069  -4.4557
 QP1  C03  C  CR16  0  -0.400  71.4553  -12.0022  -5.3854
 QP1  C06  C  CR6   0   0.515  72.0555  -11.9195  -6.6270
 QP1  C09  C  CR16  0  -0.395  72.9079  -10.8849  -6.9609
 QP1  C13  C  CR6   0   0.006  72.5577   -9.9375  -4.7594
 QP1  C14  C  CR5   0   0.081  72.8323   -8.9143  -3.7466
 QP1  C15  C  CR5   0   0.320  73.0141   -7.5509  -3.8924
 QP1  C16  C  CR5   0   0.209  73.2891   -8.1587  -1.8014
 QP1  C22  C  CR16  0  -0.413  71.9372   -6.8724  -6.0339
 QP1  C23  C  CR16  0  -0.055  71.8869   -5.9808  -7.0852
 QP1  C26  C  CR6   0   0.325  76.2226   -2.2249  -5.7507
 QP1  C28  C  CR6   0   0.336  75.4063   -2.3164  -3.0782
 QP1  C37  C  CH3   0  -0.394  76.9607  -10.7008  -0.7179
 QP1  F34  F  F     0  -0.315  71.8088  -12.8779  -7.5348
 QP1  N02  N  NR15  0  -0.649  73.3105   -7.0996  -2.6359
 QP1  N04  N  N     0  -0.414  73.0041   -9.2658  -2.4422
 QP1  N07  N  N     0  -0.461  72.6514   -4.8988  -7.1885
 QP1  N12  N  NH1   0  -0.737  75.0190   -2.3919  -1.7272
 QP1  O05  O  O2    0  -0.468  76.5419   -2.2511  -7.0584
 QP1  O08  O  O     0  -0.492  74.2324   -4.5122  -1.7362
 QP1  S17  S  S2    0   0.039  73.5426   -8.0453  -0.0778
 QP1  H1   H  HCR6  0   0.265  73.8457   -9.1029  -6.2685
 QP1  H2   H  HCH2  0   0.285  75.3889   -6.5298  -0.4425
 QP1  H3   H  HCH2  0   0.291  75.5113   -7.4444   1.0527
 QP1  H4   H  HCR6  0   0.289  74.4977   -5.3718  -4.4182
 QP1  H5   H  HCR6  0   0.271  77.2068   -1.2195  -2.6667
 QP1  H6   H  HCR6  0   0.286  77.8864   -1.0816  -5.0050
 QP1  H7   H  HCH3  0   0.262  77.7682   -1.7034  -8.5577
 QP1  H8   H  HCH3  0   0.231  77.6353   -0.4899  -7.2719
 QP1  H9   H  HCH3  0   0.230  78.6053   -1.9574  -7.0155
 QP1  H10  H  HCR6  0   0.293  73.6564   -3.3020  -3.8264
 QP1  H11  H  HCH2  0   0.276  75.2042   -3.8124   0.8367
 QP1  H12  H  HCH2  0   0.258  74.3115   -2.3190   0.6687
 QP1  H13  H  HCH3  0   0.239  72.9816   -3.9618   1.9464
 QP1  H14  H  HCH3  0   0.232  72.1671   -3.6483   0.4164
 QP1  H15  H  HCH3  0   0.238  73.0850   -5.1375   0.6409
 QP1  H16  H  HCH2  0   0.225  77.2537   -8.0667  -0.6214
 QP1  H17  H  HCH2  0   0.210  76.0026   -8.5489  -1.7656
 QP1  H18  H  HCR6  0   0.260  71.2463  -11.0602  -3.4815
 QP1  H19  H  HCR6  0   0.280  70.7954  -12.8264  -5.1474
 QP1  H20  H  HCR6  0   0.281  73.3804  -10.8527  -7.9338
 QP1  H21  H  HCR6  0   0.263  71.2475   -7.7021  -5.9872
 QP1  H22  H  HCR6  0   0.263  71.1738   -6.1351  -7.8874
 QP1  H23  H  HCH3  0   0.233  76.8388  -11.6444  -0.1874
 QP1  H24  H  HCH3  0   0.204  76.6667  -10.8505  -1.7636
 QP1  H25  H  HCH3  0   0.204  78.0237  -10.4316  -0.7027
 QP1  H26  H  HNR5  0   0.443  73.4895   -6.1363  -2.3540
 QP1  H28  H  HNH1  0   0.393  74.2185   -3.0913  -7.2886
 QP1  H29  H  HNH1  0   0.414  75.2958   -1.6258  -1.1324
 QP1  N10  N  NH1   0  -0.752  74.2855   -3.5264  -6.3812

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
 QP1  F34  C06  single    1.343  0.020  1.343
 QP1  C29  O05  single    1.414  0.020  1.414
 QP1  C09  C06  aromatic  1.382  0.020  1.382
 QP1  C09  C11  aromatic  1.386  0.020  1.386
 QP1  C23  N07  aromatic  1.329  0.020  1.329
 QP1  C23  C22  aromatic  1.379  0.020  1.379
 QP1  N07  C19  aromatic  1.330  0.020  1.330
 QP1  C06  C03  aromatic  1.381  0.020  1.381
 QP1  O05  C26  single    1.346  0.020  1.346
 QP1  C11  C13  aromatic  1.395  0.020  1.395
 QP1  C22  C21  aromatic  1.400  0.020  1.400
 QP1  C19  N10  single    1.371  0.020  1.371
 QP1  C19  C20  aromatic  1.403  0.020  1.403
 QP1  N10  C27  single    1.392  0.020  1.392
 QP1  C03  C01  aromatic  1.386  0.020  1.386
 QP1  C26  C27  aromatic  1.406  0.020  1.406
 QP1  C26  C25  aromatic  1.389  0.020  1.389
 QP1  C27  C30  aromatic  1.386  0.020  1.386
 QP1  C13  C01  aromatic  1.395  0.020  1.395
 QP1  C13  C14  single    1.466  0.020  1.466
 QP1  C21  C20  aromatic  1.385  0.020  1.385
 QP1  C21  C15  single    1.459  0.020  1.459
 QP1  C25  C24  aromatic  1.391  0.020  1.391
 QP1  C14  C15  aromatic  1.383  0.020  1.383
 QP1  C14  N04  aromatic  1.362  0.020  1.362
 QP1  C15  N02  aromatic  1.368  0.020  1.368
 QP1  C30  C28  aromatic  1.390  0.020  1.390
 QP1  C24  C28  aromatic  1.386  0.020  1.386
 QP1  C28  N12  single    1.407  0.020  1.407
 QP1  N04  C16  aromatic  1.310  0.020  1.310
 QP1  N02  C16  aromatic  1.349  0.020  1.349
 QP1  C16  S17  single    1.746  0.020  1.746
 QP1  N12  C31  single    1.352  0.020  1.352
 QP1  O08  C31  double    1.225  0.020  1.225
 QP1  C31  C32  single    1.509  0.020  1.509
 QP1  S17  C18  single    1.824  0.020  1.824
 QP1  C35  O36  single    1.399  0.020  1.399
 QP1  C35  C18  single    1.510  0.020  1.510
 QP1  C37  O36  single    1.404  0.020  1.404
 QP1  C32  C33  single    1.521  0.020  1.521
 QP1  C11  H1   single    0.930  0.020  1.080
 QP1  C18  H2   single    0.970  0.020  1.090
 QP1  C18  H3   single    0.970  0.020  1.090
 QP1  C20  H4   single    0.930  0.020  1.080
 QP1  C24  H5   single    0.930  0.020  1.080
 QP1  C25  H6   single    0.930  0.020  1.080
 QP1  C29  H7   single    0.970  0.020  1.090
 QP1  C29  H8   single    0.970  0.020  1.090
 QP1  C29  H9   single    0.970  0.020  1.090
 QP1  C30  H10  single    0.930  0.020  1.080
 QP1  C32  H11  single    0.970  0.020  1.090
 QP1  C32  H12  single    0.970  0.020  1.090
 QP1  C33  H13  single    0.970  0.020  1.090
 QP1  C33  H14  single    0.970  0.020  1.090
 QP1  C33  H15  single    0.970  0.020  1.090
 QP1  C35  H16  single    0.970  0.020  1.090
 QP1  C35  H17  single    0.970  0.020  1.090
 QP1  C01  H18  single    0.930  0.020  1.080
 QP1  C03  H19  single    0.930  0.020  1.080
 QP1  C09  H20  single    0.930  0.020  1.080
 QP1  C22  H21  single    0.930  0.020  1.080
 QP1  C23  H22  single    0.930  0.020  1.080
 QP1  C37  H23  single    0.970  0.020  1.090
 QP1  C37  H24  single    0.970  0.020  1.090
 QP1  C37  H25  single    0.970  0.020  1.090
 QP1  N02  H26  single    0.860  0.020  1.020
 QP1  N10  H28  single    0.860  0.020  1.020
 QP1  N12  H29  single    0.860  0.020  1.020

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
 QP1  H1   C11  C13  120.13  3.000
 QP1  H1   C11  C09  118.74  3.000
 QP1  C13  C11  C09  121.13  3.000
 QP1  H3   C18  H2   107.37  3.000
 QP1  H3   C18  S17  104.49  3.000
 QP1  H2   C18  S17  109.50  3.000
 QP1  H3   C18  C35  111.08  3.000
 QP1  H2   C18  C35  110.20  3.000
 QP1  S17  C18  C35  113.88  3.000
 QP1  N10  C19  N07  115.26  3.000
 QP1  N10  C19  C20  122.55  3.000
 QP1  N07  C19  C20  122.17  3.000
 QP1  H4   C20  C21  120.21  3.000
 QP1  H4   C20  C19  120.69  3.000
 QP1  C21  C20  C19  119.09  3.000
 QP1  C22  C21  C15  121.21  3.000
 QP1  C15  C21  C20  120.40  3.000
 QP1  C22  C21  C20  118.38  3.000
 QP1  H5   C24  C28  120.45  3.000
 QP1  H5   C24  C25  119.46  3.000
 QP1  C28  C24  C25  120.09  3.000
 QP1  H6   C25  C26  120.72  3.000
 QP1  H6   C25  C24  118.49  3.000
 QP1  C26  C25  C24  120.74  3.000
 QP1  N10  C27  C26  119.48  3.000
 QP1  C26  C27  C30  119.41  3.000
 QP1  N10  C27  C30  121.10  3.000
 QP1  H9   C29  H8   108.83  3.000
 QP1  H9   C29  H7   108.86  3.000
 QP1  H8   C29  H7   108.85  3.000
 QP1  H9   C29  O05  111.90  3.000
 QP1  H8   C29  O05  111.83  3.000
 QP1  H7   C29  O05  106.47  3.000
 QP1  H10  C30  C28  119.98  3.000
 QP1  H10  C30  C27  118.98  3.000
 QP1  C28  C30  C27  121.04  3.000
 QP1  O08  C31  N12  122.67  3.000
 QP1  O08  C31  C32  122.20  3.000
 QP1  N12  C31  C32  115.12  3.000
 QP1  H12  C32  H11  106.17  3.000
 QP1  H12  C32  C33  110.44  3.000
 QP1  H11  C32  C33  109.84  3.000
 QP1  H12  C32  C31  110.36  3.000
 QP1  H11  C32  C31  106.91  3.000
 QP1  C33  C32  C31  112.85  3.000
 QP1  H15  C33  H14  108.07  3.000
 QP1  H15  C33  H13  107.79  3.000
 QP1  H14  C33  H13  107.86  3.000
 QP1  H15  C33  C32  111.70  3.000
 QP1  H14  C33  C32  111.38  3.000
 QP1  H13  C33  C32  109.89  3.000
 QP1  H17  C35  H16  106.49  3.000
 QP1  H17  C35  O36  111.19  3.000
 QP1  H16  C35  O36  111.26  3.000
 QP1  H17  C35  C18  110.05  3.000
 QP1  H16  C35  C18  108.07  3.000
 QP1  O36  C35  C18  109.70  3.000
 QP1  C37  O36  C35  112.59  3.000
 QP1  H18  C01  C13  119.68  3.000
 QP1  H18  C01  C03  119.18  3.000
 QP1  C13  C01  C03  121.15  3.000
 QP1  H19  C03  C06  120.54  3.000
 QP1  H19  C03  C01  120.87  3.000
 QP1  C06  C03  C01  118.59  3.000
 QP1  F34  C06  C09  118.97  3.000
 QP1  C09  C06  C03  122.01  3.000
 QP1  F34  C06  C03  119.01  3.000
 QP1  H20  C09  C06  120.60  3.000
 QP1  H20  C09  C11  120.77  3.000
 QP1  C06  C09  C11  118.63  3.000
 QP1  C14  C13  C01  119.86  3.000
 QP1  C14  C13  C11  121.61  3.000
 QP1  C01  C13  C11  118.49  3.000
 QP1  N04  C14  C15  109.80  3.000
 QP1  N04  C14  C13  120.36  3.000
 QP1  C15  C14  C13  129.78  3.000
 QP1  N02  C15  C14  104.89  3.000
 QP1  N02  C15  C21  122.37  3.000
 QP1  C14  C15  C21  132.70  3.000
 QP1  S17  C16  N04  124.70  3.000
 QP1  S17  C16  N02  123.89  3.000
 QP1  N04  C16  N02  111.36  3.000
 QP1  H21  C22  C23  120.41  3.000
 QP1  H21  C22  C21  121.76  3.000
 QP1  C23  C22  C21  117.82  3.000
 QP1  H22  C23  N07  115.89  3.000
 QP1  H22  C23  C22  119.73  3.000
 QP1  N07  C23  C22  124.37  3.000
 QP1  O05  C26  C27  115.86  3.000
 QP1  C27  C26  C25  119.13  3.000
 QP1  O05  C26  C25  125.01  3.000
 QP1  N12  C28  C30  120.71  3.000
 QP1  N12  C28  C24  120.01  3.000
 QP1  C30  C28  C24  119.28  3.000
 QP1  H25  C37  H24  107.86  3.000
 QP1  H25  C37  H23  108.32  3.000
 QP1  H24  C37  H23  108.43  3.000
 QP1  H25  C37  O36  112.23  3.000
 QP1  H24  C37  O36  111.92  3.000
 QP1  H23  C37  O36  107.97  3.000
 QP1  H26  N02  C16  125.01  3.000
 QP1  H26  N02  C15  127.15  3.000
 QP1  C16  N02  C15  107.82  3.000
 QP1  C16  N04  C14  106.13  3.000
 QP1  C23  N07  C19  118.04  3.000
 QP1  H29  N12  C28  116.73  3.000
 QP1  H29  N12  C31  117.17  3.000
 QP1  C28  N12  C31  125.19  3.000
 QP1  C26  O05  C29  118.43  3.000
 QP1  C16  S17  C18  101.11  3.000
 QP1  H28  N10  C27  118.26  3.000
 QP1  H28  N10  C19  115.13  3.000
 QP1  C27  N10  C19  126.45  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
 QP1  CONST_01  C03  C06  C09  C11     0.00   0.0  0
 QP1  CONST_02  C03  C01  C13  C11     0.00   0.0  0
 QP1  CONST_05  C22  C23  N07  C19     0.00   0.0  0
 QP1  CONST_06  C22  C21  C20  C19     0.00   0.0  0
 QP1  CONST_07  C15  C21  C20  C19   180.00   0.0  0
 QP1  CONST_08  C23  N07  C19  C20     0.00   0.0  0
 QP1  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 QP1  CONST_12  N07  C23  C22  C21     0.00   0.0  0
 QP1  CONST_13  N07  C19  C20  C21     0.00   0.0  0
 QP1  CONST_14  C13  C14  C15  C21     0.00   0.0  0
 QP1  CONST_15  N04  C14  C15  C21   180.00   0.0  0
 QP1  CONST_16  C16  N02  C15  C21   180.00   0.0  0
 QP1  CONST_17  C27  C26  C25  C24     0.00   0.0  0
 QP1  CONST_18  C27  C30  C28  C24     0.00   0.0  0
 QP1  CONST_19  C30  C27  C26  C25     0.00   0.0  0
 QP1  CONST_20  C30  C28  C24  C25     0.00   0.0  0
 QP1  CONST_21  C09  C06  C03  C01     0.00   0.0  0
 QP1  CONST_22  C09  C11  C13  C01     0.00   0.0  0
 QP1  CONST_25  C14  C13  C01  C03   180.00   0.0  0
 QP1  CONST_26  C13  C11  C09  C06     0.00   0.0  0
 QP1  CONST_27  C13  C01  C03  C06     0.00   0.0  0
 QP1  CONST_28  C14  C13  C11  C09   180.00   0.0  0
 QP1  CONST_29  N02  C15  C14  C13   180.00   0.0  0
 QP1  CONST_30  C16  N04  C14  C13   180.00   0.0  0
 QP1  CONST_32  C16  N02  C15  C14     0.00   0.0  0
 QP1  CONST_33  N02  C16  N04  C14     0.00   0.0  0
 QP1  CONST_34  C23  C22  C21  C15   180.00   0.0  0
 QP1  CONST_35  C16  N04  C14  C15     0.00   0.0  0
 QP1  CONST_36  N04  C16  N02  C15     0.00   0.0  0
 QP1  CONST_38  C28  C30  C27  C26     0.00   0.0  0
 QP1  CONST_39  C28  C24  C25  C26     0.00   0.0  0
 QP1  CONST_40  N04  C14  C15  N02     0.00   0.0  0
 QP1  CONST_41  F34  C06  C09  C11   180.00   0.0  0
 QP1  CONST_42  N10  C19  C20  C21   180.00   0.0  0
 QP1  CONST_43  O05  C26  C25  C24   180.00   0.0  0
 QP1  CONST_44  N10  C27  C26  C25   180.00   0.0  0
 QP1  CONST_45  N12  C28  C24  C25   180.00   0.0  0
 QP1  CONST_46  N12  C28  C30  C27   180.00   0.0  0
 QP1  CONST_47  O05  C26  C27  C30   180.00   0.0  0
 QP1  CONST_48  F34  C06  C03  C01   180.00   0.0  0
 QP1  CONST_49  S17  C16  N04  C14   180.00   0.0  0
 QP1  CONST_50  S17  C16  N02  C15   180.00   0.0  0
 QP1  CONST_51  N10  C19  N07  C23   180.00   0.0  0
 QP1  CONST_52  N10  C27  C30  C28   180.00   0.0  0
 QP1  CONST_53  H18  C01  C13  C11   180.00   0.0  0
 QP1  CONST_54  H22  C23  N07  C19   180.00   0.0  0
 QP1  CONST_55  H21  C22  C21  C20   180.00   0.0  0
 QP1  CONST_56  H26  N02  C15  C21     0.00   0.0  0
 QP1  CONST_57  H10  C30  C28  C24   180.00   0.0  0
 QP1  CONST_58  H6   C25  C26  C27   180.00   0.0  0
 QP1  CONST_59  H5   C24  C28  C30   180.00   0.0  0
 QP1  CONST_60  H1   C11  C13  C01   180.00   0.0  0
 QP1  CONST_61  H20  C09  C06  C03   180.00   0.0  0
 QP1  CONST_62  H19  C03  C06  C09   180.00   0.0  0
 QP1  CONST_63  H4   C20  C21  C15     0.00   0.0  0
 QP1  CONST_67  C28  N12  C31  C32   180.00   0.0  0
 QP1  CONST_68  O08  C31  N12  C28     0.00   0.0  0
 QP1  Var_01    C26  C27  N10  C19   147.13  30.0  2
 QP1  Var_02    C27  N10  C19  C20   -18.32  30.0  2
 QP1  Var_03    N04  C16  S17  C18   116.24  30.0  1
 QP1  Var_04    H2   C18  S17  C16    65.68  30.0  3
 QP1  Var_05    H7   C29  O05  C26  -179.65  30.0  3
 QP1  Var_06    N12  C31  C32  C33   143.27  30.0  2
 QP1  Var_07    S17  C18  C35  O36   -60.03  30.0  3
 QP1  Var_08    H13  C33  C32  C31   179.64  30.0  3
 QP1  Var_09    H23  C37  O36  C35  -179.63  30.0  3
 QP1  Var_10    H16  C35  O36  C37   -64.03  30.0  1

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
 QP1  plan-1  C21  0.020
 QP1  plan-1  C13  0.020
 QP1  plan-1  C14  0.020
 QP1  plan-1  C15  0.020
 QP1  plan-1  C16  0.020
 QP1  plan-1  N02  0.020
 QP1  plan-1  N04  0.020
 QP1  plan-1  S17  0.020
 QP1  plan-1  H26  0.020
 QP1  plan-2  C11  0.020
 QP1  plan-2  C01  0.020
 QP1  plan-2  C03  0.020
 QP1  plan-2  C06  0.020
 QP1  plan-2  C09  0.020
 QP1  plan-2  C13  0.020
 QP1  plan-2  C14  0.020
 QP1  plan-2  F34  0.020
 QP1  plan-2  H1   0.020
 QP1  plan-2  H18  0.020
 QP1  plan-2  H19  0.020
 QP1  plan-2  H20  0.020
 QP1  plan-3  C19  0.020
 QP1  plan-3  C20  0.020
 QP1  plan-3  C21  0.020
 QP1  plan-3  C15  0.020
 QP1  plan-3  C22  0.020
 QP1  plan-3  C23  0.020
 QP1  plan-3  N07  0.020
 QP1  plan-3  H4   0.020
 QP1  plan-3  H21  0.020
 QP1  plan-3  H22  0.020
 QP1  plan-3  N10  0.020
 QP1  plan-4  C24  0.020
 QP1  plan-4  C25  0.020
 QP1  plan-4  C27  0.020
 QP1  plan-4  C30  0.020
 QP1  plan-4  C26  0.020
 QP1  plan-4  C28  0.020
 QP1  plan-4  N12  0.020
 QP1  plan-4  O05  0.020
 QP1  plan-4  H5   0.020
 QP1  plan-4  H6   0.020
 QP1  plan-4  H10  0.020
 QP1  plan-4  N10  0.020
 QP1  plan-5  C31  0.020
 QP1  plan-5  C32  0.020
 QP1  plan-5  C28  0.020
 QP1  plan-5  N12  0.020
 QP1  plan-5  O08  0.020
 QP1  plan-5  H29  0.020

