# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:47:25 2021
#   Inital geometry file: a 160 line input string
#   Ligand name: (3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CC[C@@H](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[C@@H](C1)C(=O)NC5CCCCC5
#
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
 QAN  QAN  (3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide  ligand  67  34  .  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_QAN
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
 QAN  C10  C  CR16  0  -0.117  15.4475   2.9438   9.2296
 QAN  C13  C  CR15  0  -0.386  15.0007   0.4719  11.1013
 QAN  C15  C  CR15  0  -0.015  15.1461   0.9093  13.2734
 QAN  C17  C  CR66  0   0.147  13.7300   3.9543  10.5378
 QAN  C20  C  CH3   0  -0.712  10.8758   5.0738  12.8340
 QAN  C21  C  CR6   0   0.514  11.7898   6.0398  10.6964
 QAN  C24  C  CR66  0   0.225  13.6514   4.9412   9.5636
 QAN  C26  C  CH2   0  -0.256  14.8691   5.6322   3.7218
 QAN  N02  N  NT    0  -0.412  15.8268   6.7064   3.5593
 QAN  C03  C  CH2   0  -0.285  16.8179   6.7034   4.6182
 QAN  C04  C  CH2   0  -0.435  16.1683   6.8584   5.9846
 QAN  C05  C  CH1   0  -0.098  15.1456   5.7511   6.2041
 QAN  N07  N  NH1   0  -0.703  14.4764   5.8535   7.4813
 QAN  C08  C  CR6   0   0.526  14.5290   4.8940   8.4412
 QAN  N09  N  N     0  -0.467  15.3754   3.8942   8.2990
 QAN  C11  C  CR6   0  -0.125  14.6797   2.9127  10.3718
 QAN  C12  C  CR5   0   0.313  14.8521   1.8082  11.3036
 QAN  C14  C  CR15  0  -0.328  15.1963  -0.1124  12.3880
 QAN  O16  O  O     0  -0.417  14.9423   2.0768  12.6280
 QAN  C18  C  CR16  0  -0.221  12.7892   4.0223  11.6196
 QAN  C19  C  CR6   0  -0.103  11.8670   5.0026  11.7218
 QAN  O22  O  O     0  -0.476  10.9697   6.9485  10.7083
 QAN  N23  N  NR16  0  -0.756  12.6986   5.9218   9.6806
 QAN  C25  C  CH1   0  -0.381  14.1325   5.7672   5.0573
 QAN  C27  C  C     0   0.555  13.0293   4.7255   5.1790
 QAN  O28  O  O     0  -0.503  11.8719   5.0089   4.8923
 QAN  N29  N  NH1   0  -0.629  13.4032   3.5028   5.5835
 QAN  C30  C  CH1   0  -0.060  12.4983   2.3884   5.7939
 QAN  C31  C  CH2   0  -0.437  12.8310   1.6879   7.1092
 QAN  C32  C  CH2   0  -0.434  11.9125   0.4952   7.3515
 QAN  C33  C  CH2   0  -0.431  11.9463  -0.4864   6.1850
 QAN  C34  C  CH2   0  -0.440  11.6137   0.2153   4.8721
 QAN  C35  C  CH2   0  -0.422  12.5387   1.4037   4.6258
 QAN  H1   H  HCR6  0   0.262  16.1829   2.1666   9.0546
 QAN  H2   H  HCR5  0   0.260  14.9589  -0.0351  10.1506
 QAN  H3   H  HCR5  0   0.279  15.2311   0.9588  14.3466
 QAN  H4   H  HCH3  0   0.249  11.0040   4.2417  13.5231
 QAN  H5   H  HCH3  0   0.253  10.9794   6.0024  13.3975
 QAN  H6   H  HCH3  0   0.253   9.8540   5.0481  12.4524
 QAN  H8   H  HCH2  0   0.194  15.3522   4.6393   3.6672
 QAN  H9   H  HCH3  0   0.234  17.1211   7.5134   2.1341
 QAN  H10  H  HCH3  0   0.194  17.0266   5.7470   2.0755
 QAN  H11  H  HCH3  0   0.234  15.6844   6.7344   1.4741
 QAN  H13  H  HCH2  0   0.193  17.4190   5.7764   4.6067
 QAN  H14  H  HCH2  0   0.244  17.5131   7.5286   4.4490
 QAN  H15  H  HCH2  0   0.251  16.9335   6.8149   6.7618
 QAN  H16  H  HCH2  0   0.229  15.6830   7.8368   6.0529
 QAN  H17  H  HCH1  0   0.257  15.6932   4.8067   6.2061
 QAN  H18  H  HNH1  0   0.394  14.0909   6.7560   7.7033
 QAN  H19  H  HCR5  0   0.265  15.3438  -1.1545  12.6197
 QAN  H20  H  HCR6  0   0.268  12.8097   3.2527  12.3785
 QAN  H21  H  HNR6  0   0.407  12.5839   6.5980   8.9392
 QAN  H22  H  HCH1  0   0.258  13.6254   6.7373   5.0584
 QAN  H23  H  HNH1  0   0.393  14.3740   3.3330   5.7966
 QAN  H24  H  HCH1  0   0.236  11.4886   2.8009   5.8660
 QAN  H25  H  HCH2  0   0.214  13.8723   1.3464   7.0820
 QAN  H26  H  HCH2  0   0.238  12.7575   2.3993   7.9354
 QAN  H27  H  HCH2  0   0.214  10.8875   0.8531   7.4957
 QAN  H28  H  HCH2  0   0.230  12.1983  -0.0030   8.2807
 QAN  H29  H  HCH2  0   0.230  11.2476  -1.3071   6.3626
 QAN  H30  H  HCH2  0   0.211  12.9436  -0.9343   6.1151
 QAN  H31  H  HCH2  0   0.213  10.5760   0.5650   4.9018
 QAN  H32  H  HCH2  0   0.232  11.6801  -0.4853   4.0369
 QAN  H33  H  HCH2  0   0.212  13.5670   1.0482   4.4954
 QAN  H34  H  HCH2  0   0.234  12.2617   1.9178   3.7023
 QAN  H7   H  HCH2  0   0.251  14.1483   5.6782   2.9019
 QAN  C01  C  CH3   0  -0.519  16.4452   6.6652   2.2529

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
 QAN  C01  N02  single    1.446  0.020  1.446
 QAN  N02  C26  single    1.448  0.020  1.448
 QAN  N02  C03  single    1.450  0.020  1.450
 QAN  C26  C25  single    1.531  0.020  1.531
 QAN  C03  C04  single    1.521  0.020  1.521
 QAN  O28  C27  double    1.226  0.020  1.226
 QAN  C35  C34  single    1.526  0.020  1.526
 QAN  C35  C30  single    1.528  0.020  1.528
 QAN  C34  C33  single    1.525  0.020  1.525
 QAN  C25  C27  single    1.522  0.020  1.522
 QAN  C25  C05  single    1.530  0.020  1.530
 QAN  C27  N29  single    1.341  0.020  1.341
 QAN  N29  C30  single    1.451  0.020  1.451
 QAN  C04  C05  single    1.523  0.020  1.523
 QAN  C30  C31  single    1.527  0.020  1.527
 QAN  C05  N07  single    1.446  0.020  1.446
 QAN  C33  C32  single    1.525  0.020  1.525
 QAN  C31  C32  single    1.525  0.020  1.525
 QAN  N07  C08  single    1.358  0.020  1.358
 QAN  N09  C08  aromatic  1.318  0.020  1.318
 QAN  N09  C10  aromatic  1.332  0.020  1.332
 QAN  C08  C24  aromatic  1.426  0.020  1.426
 QAN  C10  C11  aromatic  1.377  0.020  1.377
 QAN  C24  N23  single    1.372  0.020  1.372
 QAN  C24  C17  aromatic  1.389  0.020  1.389
 QAN  N23  C21  single    1.368  0.020  1.368
 QAN  C11  C17  aromatic  1.419  0.020  1.419
 QAN  C11  C12  single    1.455  0.020  1.455
 QAN  C17  C18  single    1.435  0.020  1.435
 QAN  C13  C12  aromatic  1.360  0.020  1.360
 QAN  C13  C14  aromatic  1.427  0.020  1.427
 QAN  C21  O22  double    1.224  0.020  1.224
 QAN  C21  C19  single    1.461  0.020  1.461
 QAN  C12  O16  aromatic  1.354  0.020  1.354
 QAN  C18  C19  double    1.350  0.020  1.350
 QAN  C19  C20  single    1.491  0.020  1.491
 QAN  C14  C15  aromatic  1.353  0.020  1.353
 QAN  O16  C15  aromatic  1.350  0.020  1.350
 QAN  C10  H1   single    0.930  0.020  1.080
 QAN  C13  H2   single    0.930  0.020  1.080
 QAN  C15  H3   single    0.930  0.020  1.080
 QAN  C20  H4   single    0.970  0.020  1.090
 QAN  C20  H5   single    0.970  0.020  1.090
 QAN  C20  H6   single    0.970  0.020  1.090
 QAN  C26  H7   single    0.970  0.020  1.090
 QAN  C26  H8   single    0.970  0.020  1.090
 QAN  C01  H9   single    0.970  0.020  1.090
 QAN  C01  H10  single    0.970  0.020  1.090
 QAN  C01  H11  single    0.970  0.020  1.090
 QAN  C03  H13  single    0.970  0.020  1.090
 QAN  C03  H14  single    0.970  0.020  1.090
 QAN  C04  H15  single    0.970  0.020  1.090
 QAN  C04  H16  single    0.970  0.020  1.090
 QAN  C05  H17  single    0.970  0.020  1.090
 QAN  N07  H18  single    0.860  0.020  1.020
 QAN  C14  H19  single    0.930  0.020  1.080
 QAN  C18  H20  single    0.930  0.020  1.080
 QAN  N23  H21  single    0.860  0.020  1.020
 QAN  C25  H22  single    0.970  0.020  1.090
 QAN  N29  H23  single    0.860  0.020  1.020
 QAN  C30  H24  single    0.970  0.020  1.090
 QAN  C31  H25  single    0.970  0.020  1.090
 QAN  C31  H26  single    0.970  0.020  1.090
 QAN  C32  H27  single    0.970  0.020  1.090
 QAN  C32  H28  single    0.970  0.020  1.090
 QAN  C33  H29  single    0.970  0.020  1.090
 QAN  C33  H30  single    0.970  0.020  1.090
 QAN  C34  H31  single    0.970  0.020  1.090
 QAN  C34  H32  single    0.970  0.020  1.090
 QAN  C35  H33  single    0.970  0.020  1.090
 QAN  C35  H34  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
 QAN  H1   C10  C11  119.74  3.000
 QAN  H1   C10  N09  115.81  3.000
 QAN  C11  C10  N09  124.44  3.000
 QAN  H2   C13  C14  127.44  3.000
 QAN  H2   C13  C12  126.10  3.000
 QAN  C14  C13  C12  106.46  3.000
 QAN  H3   C15  O16  116.64  3.000
 QAN  H3   C15  C14  133.11  3.000
 QAN  O16  C15  C14  110.24  3.000
 QAN  C18  C17  C11  124.16  3.000
 QAN  C18  C17  C24  117.25  3.000
 QAN  C11  C17  C24  118.51  3.000
 QAN  H6   C20  H5   106.83  3.000
 QAN  H6   C20  H4   108.29  3.000
 QAN  H5   C20  H4   108.21  3.000
 QAN  H6   C20  C19  111.13  3.000
 QAN  H5   C20  C19  111.27  3.000
 QAN  H4   C20  C19  110.95  3.000
 QAN  N23  C21  O22  121.08  3.000
 QAN  O22  C21  C19  123.77  3.000
 QAN  N23  C21  C19  115.15  3.000
 QAN  N23  C24  C08  121.21  3.000
 QAN  N23  C24  C17  119.16  3.000
 QAN  C08  C24  C17  119.59  3.000
 QAN  H8   C26  H7   106.80  3.000
 QAN  H8   C26  C25  109.42  3.000
 QAN  H7   C26  C25  109.48  3.000
 QAN  H8   C26  N02  111.81  3.000
 QAN  H7   C26  N02  108.71  3.000
 QAN  C25  C26  N02  110.52  3.000
 QAN  C03  N02  C01  111.55  3.000
 QAN  C03  N02  C26  111.62  3.000
 QAN  C01  N02  C26  111.29  3.000
 QAN  H14  C03  H13  106.62  3.000
 QAN  H14  C03  C04  109.52  3.000
 QAN  H13  C03  C04  109.10  3.000
 QAN  H14  C03  N02  108.68  3.000
 QAN  H13  C03  N02  111.46  3.000
 QAN  C04  C03  N02  111.34  3.000
 QAN  H16  C04  H15  107.58  3.000
 QAN  H16  C04  C05  110.08  3.000
 QAN  H15  C04  C05  109.83  3.000
 QAN  H16  C04  C03  109.67  3.000
 QAN  H15  C04  C03  109.64  3.000
 QAN  C05  C04  C03  110.01  3.000
 QAN  H17  C05  C25  110.03  3.000
 QAN  H17  C05  N07  106.97  3.000
 QAN  C25  C05  N07  110.79  3.000
 QAN  H17  C05  C04  107.00  3.000
 QAN  N07  C05  C04  112.74  3.000
 QAN  C25  C05  C04  109.20  3.000
 QAN  H18  N07  C08  119.50  3.000
 QAN  H18  N07  C05  115.84  3.000
 QAN  C08  N07  C05  123.81  3.000
 QAN  N09  C08  N07  118.99  3.000
 QAN  N09  C08  C24  120.37  3.000
 QAN  N07  C08  C24  120.61  3.000
 QAN  C08  N09  C10  120.05  3.000
 QAN  C12  C11  C17  124.15  3.000
 QAN  C12  C11  C10  118.84  3.000
 QAN  C17  C11  C10  116.98  3.000
 QAN  O16  C12  C11  118.91  3.000
 QAN  O16  C12  C13  109.46  3.000
 QAN  C11  C12  C13  131.57  3.000
 QAN  H19  C14  C15  126.49  3.000
 QAN  H19  C14  C13  127.50  3.000
 QAN  C15  C14  C13  106.01  3.000
 QAN  C12  O16  C15  107.83  3.000
 QAN  H20  C18  C19  118.48  3.000
 QAN  H20  C18  C17  118.88  3.000
 QAN  C19  C18  C17  122.64  3.000
 QAN  C18  C19  C21  119.91  3.000
 QAN  C18  C19  C20  123.04  3.000
 QAN  C21  C19  C20  117.03  3.000
 QAN  H21  N23  C24  119.65  3.000
 QAN  H21  N23  C21  114.33  3.000
 QAN  C24  N23  C21  125.88  3.000
 QAN  H22  C25  C27  105.70  3.000
 QAN  H22  C25  C05  108.37  3.000
 QAN  C27  C25  C05  114.37  3.000
 QAN  H22  C25  C26  107.57  3.000
 QAN  C05  C25  C26  109.53  3.000
 QAN  C27  C25  C26  110.98  3.000
 QAN  N29  C27  O28  123.00  3.000
 QAN  N29  C27  C25  116.49  3.000
 QAN  O28  C27  C25  120.50  3.000
 QAN  H23  N29  C30  116.14  3.000
 QAN  H23  N29  C27  119.05  3.000
 QAN  C30  N29  C27  124.76  3.000
 QAN  H24  C30  C35  108.54  3.000
 QAN  H24  C30  C31  108.52  3.000
 QAN  C35  C30  C31  110.92  3.000
 QAN  H24  C30  N29  107.21  3.000
 QAN  C31  C30  N29  109.96  3.000
 QAN  C35  C30  N29  111.56  3.000
 QAN  H26  C31  H25  106.59  3.000
 QAN  H26  C31  C32  110.40  3.000
 QAN  H25  C31  C32  109.41  3.000
 QAN  H26  C31  C30  109.75  3.000
 QAN  H25  C31  C30  109.19  3.000
 QAN  C32  C31  C30  111.38  3.000
 QAN  H28  C32  H27  106.37  3.000
 QAN  H28  C32  C33  110.57  3.000
 QAN  H27  C32  C33  109.37  3.000
 QAN  H28  C32  C31  109.53  3.000
 QAN  H27  C32  C31  109.22  3.000
 QAN  C33  C32  C31  111.63  3.000
 QAN  H30  C33  H29  106.59  3.000
 QAN  H30  C33  C34  109.37  3.000
 QAN  H29  C33  C34  110.25  3.000
 QAN  H30  C33  C32  109.40  3.000
 QAN  H29  C33  C32  110.18  3.000
 QAN  C34  C33  C32  110.95  3.000
 QAN  H32  C34  H31  106.44  3.000
 QAN  H32  C34  C35  109.83  3.000
 QAN  H31  C34  C35  109.27  3.000
 QAN  H32  C34  C33  110.48  3.000
 QAN  H31  C34  C33  109.28  3.000
 QAN  C35  C34  C33  111.41  3.000
 QAN  H34  C35  H33  106.85  3.000
 QAN  H34  C35  C34  110.44  3.000
 QAN  H33  C35  C34  109.60  3.000
 QAN  H34  C35  C30  109.64  3.000
 QAN  H33  C35  C30  108.95  3.000
 QAN  C34  C35  C30  111.25  3.000
 QAN  H11  C01  H10  107.82  3.000
 QAN  H11  C01  H9   107.76  3.000
 QAN  H10  C01  H9   107.67  3.000
 QAN  H11  C01  N02  110.18  3.000
 QAN  H10  C01  N02  113.27  3.000
 QAN  H9   C01  N02  109.95  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
 QAN  CONST_01  C24  C08  N09  C10    0.00   0.0  0
 QAN  CONST_02  C24  C17  C11  C10    0.00   0.0  0
 QAN  CONST_06  C15  O16  C12  C13    0.00   0.0  0
 QAN  CONST_07  O16  C15  C14  C13    0.00   0.0  0
 QAN  CONST_08  C12  C13  C14  C15    0.00   0.0  0
 QAN  CONST_09  C11  C12  O16  C15  180.00   0.0  0
 QAN  CONST_10  N09  C08  C24  C17    0.00   0.0  0
 QAN  CONST_11  N09  C10  C11  C17    0.00   0.0  0
 QAN  CONST_13  C12  C11  C17  C24  180.00   0.0  0
 QAN  CONST_14  C11  C10  N09  C08    0.00   0.0  0
 QAN  CONST_15  C11  C17  C24  C08    0.00   0.0  0
 QAN  CONST_16  C12  C11  C10  N09  180.00   0.0  0
 QAN  CONST_17  C14  C13  C12  C11  180.00   0.0  0
 QAN  CONST_18  C14  C15  O16  C12    0.00   0.0  0
 QAN  CONST_19  O16  C12  C13  C14    0.00   0.0  0
 QAN  CONST_20  C18  C17  C11  C12    0.00   0.0  0
 QAN  CONST_21  C19  C21  N23  C24    0.00   0.0  0
 QAN  CONST_22  N07  C08  N09  C10  180.00   0.0  0
 QAN  CONST_23  N07  C08  C24  C17  180.00   0.0  0
 QAN  CONST_24  N23  C24  C08  N07    0.00   0.0  0
 QAN  CONST_25  C05  N07  C08  C24  180.00   0.0  0
 QAN  CONST_26  N09  C08  N07  C05    0.00   0.0  0
 QAN  CONST_27  O22  C21  N23  C24  180.00   0.0  0
 QAN  CONST_28  H3   C15  C14  C13  180.00   0.0  0
 QAN  CONST_29  H2   C13  C14  C15  180.00   0.0  0
 QAN  CONST_30  H1   C10  C11  C17  180.00   0.0  0
 QAN  CONST_31  H19  C14  C13  C12  180.00   0.0  0
 QAN  CONST_32  H21  N23  C21  C19  180.00   0.0  0
 QAN  CONST_33  C30  N29  C27  C25  180.00   0.0  0
 QAN  CONST_35  C30  N29  C27  O28    0.00   0.0  0
 QAN  CONST_36  H23  N29  C27  C25    0.00   0.0  0
 QAN  Var_01    C04  C03  N02  C26  -59.32  30.0  1
 QAN  Var_02    C05  C04  C03  N02   57.00  30.0  1
 QAN  Var_03    C25  C26  N02  C03   59.87  30.0  1
 QAN  Var_04    C33  C34  C35  C30  -55.78  30.0  1
 QAN  Var_05    C33  C32  C31  C30   55.27  30.0  1
 QAN  Var_06    C34  C33  C32  C31  -55.07  30.0  1
 QAN  Var_07    C35  C34  C33  C32   55.31  30.0  1
 QAN  Var_08    H4   C20  C19  C21  178.40  30.0  3
 QAN  Var_09    H9   C01  N02  C26  176.95  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
 QAN  chir_01  C05  C25  C04  N07  negativ
 QAN  chir_02  C25  C05  C27  C26  positiv
 QAN  chir_03  C30  N29  C35  C31  negativ

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
 QAN  plan-1  C13  0.020
 QAN  plan-1  C15  0.020
 QAN  plan-1  C11  0.020
 QAN  plan-1  C12  0.020
 QAN  plan-1  C14  0.020
 QAN  plan-1  O16  0.020
 QAN  plan-1  H2   0.020
 QAN  plan-1  H3   0.020
 QAN  plan-1  H19  0.020
 QAN  plan-2  C05  0.020
 QAN  plan-2  N07  0.020
 QAN  plan-2  C08  0.020
 QAN  plan-2  H18  0.020
 QAN  plan-3  C25  0.020
 QAN  plan-3  C27  0.020
 QAN  plan-3  O28  0.020
 QAN  plan-3  N29  0.020
 QAN  plan-3  C30  0.020
 QAN  plan-3  H23  0.020
 QAN  plan-4  C10  0.020
 QAN  plan-4  C17  0.020
 QAN  plan-4  C20  0.020
 QAN  plan-4  C21  0.020
 QAN  plan-4  C24  0.020
 QAN  plan-4  N07  0.020
 QAN  plan-4  C08  0.020
 QAN  plan-4  N09  0.020
 QAN  plan-4  C11  0.020
 QAN  plan-4  C12  0.020
 QAN  plan-4  C18  0.020
 QAN  plan-4  C19  0.020
 QAN  plan-4  O22  0.020
 QAN  plan-4  N23  0.020
 QAN  plan-4  H1   0.020
 QAN  plan-4  H20  0.020
 QAN  plan-4  H21  0.020

