# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 20:41:51 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(C4CCOCC4)c5cnccc35
#
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
 Q8J  Q8J  4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide  ligand  62  32  .  2021-08-20  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q8J
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
 Q8J  C1   C  CH2   0  -0.269   7.9536  -1.2146   1.5602
 Q8J  C2   C  CH2   0  -0.278   5.7703  -1.9702   0.9225
 Q8J  C3   C  CH2   0  -0.309   4.7177  -1.9629  -0.1698
 Q8J  O1   O  O2    0  -0.480  -4.7931  -4.3138  -0.9134
 Q8J  C11  C  CR16  0  -0.055   0.4044   3.6644  -0.9980
 Q8J  C12  C  CR5   0  -0.018  -2.2221   1.2044   0.0011
 Q8J  C13  C  CR15  0  -0.043  -2.5813  -0.0991  -0.2532
 Q8J  C14  C  CH1   0  -0.128  -4.5704  -1.5958  -0.0186
 Q8J  C15  C  CH2   0  -0.452  -3.9014  -2.7494   0.7199
 Q8J  C16  C  CH2   0  -0.186  -4.6839  -4.0299   0.4635
 Q8J  C17  C  CH2   0  -0.187  -5.4655  -3.2894  -1.6105
 Q8J  C18  C  CH2   0  -0.450  -4.7460  -1.9529  -1.4911
 Q8J  C19  C  CR56  0   0.273  -4.3562   0.8100   0.6999
 Q8J  C20  C  CR16  0  -0.098  -5.5938   1.0874   1.2738
 Q8J  C21  C  CR16  0  -0.097  -4.9183   3.2337   1.7135
 Q8J  C22  C  CR16  0  -0.447  -3.6658   3.0598   1.1643
 Q8J  C23  C  CR56  0   0.132  -3.3623   1.8069   0.6214
 Q8J  N    N  NT    0  -0.420   6.9069  -1.1486   0.5536
 Q8J  C    C  CH3   0  -0.679   9.2798  -0.6388   1.0919
 Q8J  O    O  O     0  -0.525   2.1214  -1.0800  -0.0549
 Q8J  C10  C  CR16  0  -0.429  -0.8406   3.1623  -0.6743
 Q8J  C4   C  CH2   0  -0.327   5.4178   0.2518  -0.7988
 Q8J  C5   C  CH2   0  -0.273   6.4755   0.2095   0.2919
 Q8J  C6   C  C     0   0.757   2.9807  -0.2741  -0.3891
 Q8J  C7   C  CR6   0   0.495   1.4303   1.6533  -0.6770
 Q8J  C8   C  CR16  0  -0.460   0.2245   1.0454  -0.3281
 Q8J  C9   C  CR6   0   0.175  -0.9388   1.8122  -0.3293
 Q8J  N1   N  NT    0  -0.502   4.2961  -0.6037  -0.4574
 Q8J  N2   N  NH1   0  -0.767   2.6651   1.0219  -0.7221
 Q8J  N3   N  N     0  -0.467   1.5150   2.9419  -1.0033
 Q8J  N4   N  NR5   0  -0.539  -3.8520  -0.3422   0.1545
 Q8J  N5   N  N     0  -0.415  -5.8628   2.2815   1.7649
 Q8J  H1   H  HCH2  0   0.192   7.6411  -0.7197   2.4950
 Q8J  H2   H  HCH2  0   0.229   8.1019  -2.2685   1.8080
 Q8J  H3   H  HCH2  0   0.196   5.3094  -1.6370   1.8690
 Q8J  H4   H  HCH2  0   0.243   6.1098  -2.9974   1.0746
 Q8J  H5   H  HCH2  0   0.237   5.1309  -2.4085  -1.0812
 Q8J  H6   H  HCH2  0   0.269   3.8634  -2.5596   0.1351
 Q8J  H7   H  HCR6  0   0.264   0.5130   4.7071  -1.2746
 Q8J  H8   H  HCR5  0   0.306  -1.9998  -0.8711  -0.7351
 Q8J  H9   H  HCH1  0   0.271  -5.5611  -1.4437   0.4160
 Q8J  H10  H  HCH2  0   0.240  -2.8708  -2.8738   0.3750
 Q8J  H11  H  HCH2  0   0.257  -3.8705  -2.5506   1.7930
 Q8J  H12  H  HCH2  0   0.204  -5.6828  -3.9433   0.9163
 Q8J  H13  H  HCH2  0   0.246  -4.1854  -4.8798   0.9307
 Q8J  H14  H  HCH2  0   0.246  -5.5245  -3.5943  -2.6559
 Q8J  H15  H  HCH2  0   0.204  -6.4958  -3.1858  -1.2391
 Q8J  H16  H  HCH2  0   0.256  -5.3217  -1.1814  -2.0068
 Q8J  H17  H  HCH2  0   0.239  -3.7707  -2.0204  -1.9813
 Q8J  H18  H  HCR6  0   0.271  -6.3749   0.3376   1.3402
 Q8J  H19  H  HCR6  0   0.257  -5.1886   4.1917   2.1419
 Q8J  H20  H  HCR6  0   0.260  -2.9562   3.8755   1.1737
 Q8J  H22  H  HCH3  0   0.224   9.6117  -1.1303   0.1768
 Q8J  H23  H  HCH3  0   0.226   9.2295   0.4334   0.9023
 Q8J  H24  H  HCH3  0   0.234  10.0424  -0.7960   1.8546
 Q8J  H25  H  HCR6  0   0.260  -1.7080   3.8040  -0.7253
 Q8J  H26  H  HCH2  0   0.258   5.1276   1.2897  -0.9364
 Q8J  H27  H  HCH2  0   0.249   5.8505  -0.0857  -1.7460
 Q8J  H28  H  HCH2  0   0.199   6.0752   0.6938   1.2001
 Q8J  H29  H  HCH2  0   0.249   7.3214   0.8102  -0.0469
 Q8J  H30  H  HCR6  0   0.280   0.1930   0.0061  -0.0477
 Q8J  H31  H  HNH1  0   0.403   3.3902   1.6538  -1.0199

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
 Q8J  C11  N3   aromatic  1.325  0.020  1.325
 Q8J  C11  C10  aromatic  1.381  0.020  1.381
 Q8J  N3   C7   aromatic  1.332  0.020  1.332
 Q8J  C    C1   single    1.520  0.020  1.520
 Q8J  C2   C3   single    1.517  0.020  1.517
 Q8J  C2   N    single    1.450  0.020  1.450
 Q8J  C10  C9   aromatic  1.397  0.020  1.397
 Q8J  C3   N1   single    1.452  0.020  1.452
 Q8J  C7   N2   single    1.388  0.020  1.388
 Q8J  C7   C8   aromatic  1.395  0.020  1.395
 Q8J  N2   C6   single    1.375  0.020  1.375
 Q8J  C1   N    single    1.454  0.020  1.454
 Q8J  C22  C21  aromatic  1.379  0.020  1.379
 Q8J  C22  C23  aromatic  1.399  0.020  1.399
 Q8J  N    C5   single    1.449  0.020  1.449
 Q8J  C9   C8   aromatic  1.393  0.020  1.393
 Q8J  C9   C12  single    1.458  0.020  1.458
 Q8J  C21  N5   aromatic  1.342  0.020  1.342
 Q8J  N1   C6   single    1.358  0.020  1.358
 Q8J  N1   C4   single    1.451  0.020  1.451
 Q8J  C6   O    double    1.225  0.020  1.225
 Q8J  C5   C4   single    1.520  0.020  1.520
 Q8J  C23  C12  aromatic  1.431  0.020  1.431
 Q8J  C23  C19  aromatic  1.410  0.020  1.410
 Q8J  C12  C13  aromatic  1.376  0.020  1.376
 Q8J  N5   C20  aromatic  1.319  0.020  1.319
 Q8J  C19  C20  aromatic  1.392  0.020  1.392
 Q8J  C19  N4   aromatic  1.371  0.020  1.371
 Q8J  C13  N4   aromatic  1.356  0.020  1.356
 Q8J  N4   C14  single    1.455  0.020  1.455
 Q8J  C14  C18  single    1.525  0.020  1.525
 Q8J  C14  C15  single    1.524  0.020  1.524
 Q8J  C18  C17  single    1.523  0.020  1.523
 Q8J  C15  C16  single    1.522  0.020  1.522
 Q8J  C17  O1   single    1.410  0.020  1.410
 Q8J  C16  O1   single    1.410  0.020  1.410
 Q8J  C1   H1   single    0.970  0.020  1.090
 Q8J  C1   H2   single    0.970  0.020  1.090
 Q8J  C2   H3   single    0.970  0.020  1.090
 Q8J  C2   H4   single    0.970  0.020  1.090
 Q8J  C3   H5   single    0.970  0.020  1.090
 Q8J  C3   H6   single    0.970  0.020  1.090
 Q8J  C11  H7   single    0.930  0.020  1.080
 Q8J  C13  H8   single    0.930  0.020  1.080
 Q8J  C14  H9   single    0.970  0.020  1.090
 Q8J  C15  H10  single    0.970  0.020  1.090
 Q8J  C15  H11  single    0.970  0.020  1.090
 Q8J  C16  H12  single    0.970  0.020  1.090
 Q8J  C16  H13  single    0.970  0.020  1.090
 Q8J  C17  H14  single    0.970  0.020  1.090
 Q8J  C17  H15  single    0.970  0.020  1.090
 Q8J  C18  H16  single    0.970  0.020  1.090
 Q8J  C18  H17  single    0.970  0.020  1.090
 Q8J  C20  H18  single    0.930  0.020  1.080
 Q8J  C21  H19  single    0.930  0.020  1.080
 Q8J  C22  H20  single    0.930  0.020  1.080
 Q8J  C    H22  single    0.970  0.020  1.090
 Q8J  C    H23  single    0.970  0.020  1.090
 Q8J  C    H24  single    0.970  0.020  1.090
 Q8J  C10  H25  single    0.930  0.020  1.080
 Q8J  C4   H26  single    0.970  0.020  1.090
 Q8J  C4   H27  single    0.970  0.020  1.090
 Q8J  C5   H28  single    0.970  0.020  1.090
 Q8J  C5   H29  single    0.970  0.020  1.090
 Q8J  C8   H30  single    0.930  0.020  1.080
 Q8J  N2   H31  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
 Q8J  H2   C1   H1   106.20  3.000
 Q8J  H2   C1   C    108.47  3.000
 Q8J  H1   C1   C    109.78  3.000
 Q8J  H2   C1   N    107.37  3.000
 Q8J  H1   C1   N    111.26  3.000
 Q8J  C    C1   N    113.44  3.000
 Q8J  H4   C2   H3   107.11  3.000
 Q8J  H4   C2   N    108.94  3.000
 Q8J  H3   C2   N    111.98  3.000
 Q8J  H4   C2   C3   108.68  3.000
 Q8J  H3   C2   C3   109.03  3.000
 Q8J  N    C2   C3   110.97  3.000
 Q8J  H6   C3   H5   107.87  3.000
 Q8J  H6   C3   N1   109.98  3.000
 Q8J  H5   C3   N1   109.00  3.000
 Q8J  H6   C3   C2   109.95  3.000
 Q8J  H5   C3   C2   109.60  3.000
 Q8J  N1   C3   C2   110.41  3.000
 Q8J  C17  O1   C16  111.93  3.000
 Q8J  H7   C11  N3   116.07  3.000
 Q8J  H7   C11  C10  119.98  3.000
 Q8J  N3   C11  C10  123.95  3.000
 Q8J  C9   C12  C23  128.61  3.000
 Q8J  C23  C12  C13  105.72  3.000
 Q8J  C9   C12  C13  125.66  3.000
 Q8J  H8   C13  N4   120.70  3.000
 Q8J  H8   C13  C12  128.25  3.000
 Q8J  N4   C13  C12  111.03  3.000
 Q8J  H9   C14  N4   106.28  3.000
 Q8J  H9   C14  C18  108.20  3.000
 Q8J  N4   C14  C18  111.92  3.000
 Q8J  H9   C14  C15  108.09  3.000
 Q8J  C18  C14  C15  109.94  3.000
 Q8J  N4   C14  C15  112.19  3.000
 Q8J  H11  C15  H10  107.69  3.000
 Q8J  H11  C15  C16  109.46  3.000
 Q8J  H10  C15  C16  109.60  3.000
 Q8J  H11  C15  C14  110.54  3.000
 Q8J  H10  C15  C14  110.29  3.000
 Q8J  C16  C15  C14  109.23  3.000
 Q8J  H13  C16  H12  107.46  3.000
 Q8J  H13  C16  C15  110.39  3.000
 Q8J  H12  C16  C15  109.34  3.000
 Q8J  H13  C16  O1   107.26  3.000
 Q8J  H12  C16  O1   110.33  3.000
 Q8J  C15  C16  O1   111.94  3.000
 Q8J  H15  C17  H14  107.42  3.000
 Q8J  H15  C17  C18  109.48  3.000
 Q8J  H14  C17  C18  110.26  3.000
 Q8J  H15  C17  O1   110.38  3.000
 Q8J  H14  C17  O1   107.25  3.000
 Q8J  C18  C17  O1   111.94  3.000
 Q8J  H17  C18  H16  107.58  3.000
 Q8J  H17  C18  C17  109.39  3.000
 Q8J  H16  C18  C17  109.51  3.000
 Q8J  H17  C18  C14  110.15  3.000
 Q8J  H16  C18  C14  110.56  3.000
 Q8J  C17  C18  C14  109.61  3.000
 Q8J  N4   C19  C23  108.23  3.000
 Q8J  N4   C19  C20  131.18  3.000
 Q8J  C23  C19  C20  120.58  3.000
 Q8J  H18  C20  N5   117.13  3.000
 Q8J  H18  C20  C19  121.85  3.000
 Q8J  N5   C20  C19  121.02  3.000
 Q8J  H19  C21  N5   115.88  3.000
 Q8J  H19  C21  C22  119.71  3.000
 Q8J  N5   C21  C22  124.41  3.000
 Q8J  H20  C22  C23  122.46  3.000
 Q8J  H20  C22  C21  119.84  3.000
 Q8J  C23  C22  C21  117.69  3.000
 Q8J  C22  C23  C19  117.31  3.000
 Q8J  C19  C23  C12  106.75  3.000
 Q8J  C22  C23  C12  135.91  3.000
 Q8J  C5   N    C2   110.10  3.000
 Q8J  C5   N    C1   112.46  3.000
 Q8J  C2   N    C1   111.25  3.000
 Q8J  H24  C    H23  107.21  3.000
 Q8J  H24  C    H22  108.01  3.000
 Q8J  H23  C    H22  108.15  3.000
 Q8J  H24  C    C1   109.89  3.000
 Q8J  H23  C    C1   112.71  3.000
 Q8J  H22  C    C1   110.70  3.000
 Q8J  H25  C10  C9   121.96  3.000
 Q8J  H25  C10  C11  119.80  3.000
 Q8J  C9   C10  C11  118.21  3.000
 Q8J  H27  C4   H26  106.89  3.000
 Q8J  H27  C4   N1   109.11  3.000
 Q8J  H26  C4   N1   112.73  3.000
 Q8J  H27  C4   C5   109.71  3.000
 Q8J  H26  C4   C5   107.66  3.000
 Q8J  N1   C4   C5   110.65  3.000
 Q8J  H29  C5   H28  107.15  3.000
 Q8J  H29  C5   C4   107.53  3.000
 Q8J  H28  C5   C4   109.00  3.000
 Q8J  H29  C5   N    109.95  3.000
 Q8J  H28  C5   N    111.75  3.000
 Q8J  C4   C5   N    111.28  3.000
 Q8J  N2   C6   N1   116.04  3.000
 Q8J  N1   C6   O    122.26  3.000
 Q8J  N2   C6   O    121.70  3.000
 Q8J  N3   C7   N2   112.07  3.000
 Q8J  N2   C7   C8   125.39  3.000
 Q8J  N3   C7   C8   122.54  3.000
 Q8J  H30  C8   C9   120.46  3.000
 Q8J  H30  C8   C7   120.73  3.000
 Q8J  C9   C8   C7   118.80  3.000
 Q8J  C8   C9   C10  118.26  3.000
 Q8J  C8   C9   C12  120.35  3.000
 Q8J  C10  C9   C12  121.39  3.000
 Q8J  C6   N1   C4   128.13  3.000
 Q8J  C4   N1   C3   111.96  3.000
 Q8J  C6   N1   C3   119.91  3.000
 Q8J  H31  N2   C7   111.40  3.000
 Q8J  H31  N2   C6   119.87  3.000
 Q8J  C7   N2   C6   128.71  3.000
 Q8J  C7   N3   C11  118.25  3.000
 Q8J  C19  N4   C14  126.14  3.000
 Q8J  C14  N4   C13  125.53  3.000
 Q8J  C19  N4   C13  108.27  3.000
 Q8J  C21  N5   C20  118.98  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
 Q8J  CONST_01  C8   C7   N3   C11    0.00   0.0  0
 Q8J  CONST_02  C8   C9   C10  C11    0.00   0.0  0
 Q8J  CONST_03  C12  C9   C10  C11  180.00   0.0  0
 Q8J  CONST_04  C7   C8   C9   C12  180.00   0.0  0
 Q8J  CONST_05  C21  C22  C23  C12  180.00   0.0  0
 Q8J  CONST_06  C20  C19  C23  C12  180.00   0.0  0
 Q8J  CONST_07  N4   C19  C23  C12    0.00   0.0  0
 Q8J  CONST_08  C19  N4   C13  C12    0.00   0.0  0
 Q8J  CONST_11  C22  C23  C12  C13  180.00   0.0  0
 Q8J  CONST_12  C19  C23  C12  C13    0.00   0.0  0
 Q8J  CONST_13  C23  C19  N4   C13    0.00   0.0  0
 Q8J  CONST_14  C20  C19  N4   C13  180.00   0.0  0
 Q8J  CONST_15  C21  C22  C23  C19    0.00   0.0  0
 Q8J  CONST_16  C9   C12  C23  C19  180.00   0.0  0
 Q8J  CONST_17  C21  N5   C20  C19    0.00   0.0  0
 Q8J  CONST_18  C22  C21  N5   C20    0.00   0.0  0
 Q8J  CONST_19  C22  C23  C19  C20    0.00   0.0  0
 Q8J  CONST_20  C9   C12  C23  C22    0.00   0.0  0
 Q8J  CONST_21  N4   C19  C23  C22  180.00   0.0  0
 Q8J  CONST_22  N5   C21  C22  C23    0.00   0.0  0
 Q8J  CONST_25  N4   C13  C12  C23    0.00   0.0  0
 Q8J  CONST_26  N5   C20  C19  C23    0.00   0.0  0
 Q8J  CONST_27  C7   N3   C11  C10    0.00   0.0  0
 Q8J  CONST_28  C7   C8   C9   C10    0.00   0.0  0
 Q8J  CONST_29  N3   C11  C10  C9     0.00   0.0  0
 Q8J  CONST_30  N3   C7   C8   C9     0.00   0.0  0
 Q8J  CONST_31  N4   C13  C12  C9   180.00   0.0  0
 Q8J  CONST_32  N5   C20  C19  N4   180.00   0.0  0
 Q8J  CONST_33  C14  N4   C13  C12  180.00   0.0  0
 Q8J  CONST_34  C23  C19  N4   C14  180.00   0.0  0
 Q8J  CONST_35  C20  C19  N4   C14    0.00   0.0  0
 Q8J  CONST_36  N2   C7   N3   C11  180.00   0.0  0
 Q8J  CONST_37  N2   C7   C8   C9   180.00   0.0  0
 Q8J  CONST_38  H25  C10  C9   C12    0.00   0.0  0
 Q8J  CONST_39  H30  C8   C9   C12    0.00   0.0  0
 Q8J  CONST_40  H20  C22  C23  C12    0.00   0.0  0
 Q8J  CONST_41  H8   C13  N4   C14    0.00   0.0  0
 Q8J  CONST_42  H19  C21  N5   C20  180.00   0.0  0
 Q8J  CONST_43  H18  C20  N5   C21  180.00   0.0  0
 Q8J  CONST_44  H7   C11  N3   C7   180.00   0.0  0
 Q8J  CONST_45  O    C6   N1   C3     0.00   0.0  0
 Q8J  CONST_46  C4   N1   C6   O    180.00   0.0  0
 Q8J  CONST_47  N3   C7   N2   C6   180.00   0.0  0
 Q8J  CONST_48  C8   C7   N2   C6     0.00   0.0  0
 Q8J  CONST_49  N1   C6   N2   C7   180.00   0.0  0
 Q8J  CONST_50  N2   C6   N1   C3   180.00   0.0  0
 Q8J  CONST_51  N2   C6   N1   C4     0.00   0.0  0
 Q8J  CONST_52  H31  N2   C7   C8   180.00   0.0  0
 Q8J  CONST_53  C7   N2   C6   O      0.00   0.0  0
 Q8J  Var_01    C4   N1   C3   C2    55.33  30.0  1
 Q8J  Var_02    C4   C5   N    C2   -57.37  30.0  1
 Q8J  Var_03    C5   N    C2   C3    58.04  30.0  1
 Q8J  Var_04    C5   C4   N1   C3   -54.64  30.0  1
 Q8J  Var_05    C14  C18  C17  O1   -56.08  30.0  1
 Q8J  Var_06    C14  C15  C16  O1    56.94  30.0  1
 Q8J  Var_07    C18  C17  O1   C16   60.06  30.0  1
 Q8J  Var_08    N1   C3   C2   N    -56.90  30.0  1
 Q8J  Var_09    N1   C4   C5   N     55.58  30.0  1
 Q8J  Var_10    C    C1   N    C2   166.89  30.0  2
 Q8J  Var_11    H22  C    C1   N    -55.83  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
 Q8J  chir_01  C14  N4  C18  C15  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
 Q8J  plan-1  C11  0.020
 Q8J  plan-1  C12  0.020
 Q8J  plan-1  C10  0.020
 Q8J  plan-1  C7   0.020
 Q8J  plan-1  C8   0.020
 Q8J  plan-1  C9   0.020
 Q8J  plan-1  N2   0.020
 Q8J  plan-1  N3   0.020
 Q8J  plan-1  H7   0.020
 Q8J  plan-1  H25  0.020
 Q8J  plan-1  H30  0.020
 Q8J  plan-2  C3   0.020
 Q8J  plan-2  O    0.020
 Q8J  plan-2  C4   0.020
 Q8J  plan-2  C6   0.020
 Q8J  plan-2  C7   0.020
 Q8J  plan-2  N1   0.020
 Q8J  plan-2  N2   0.020
 Q8J  plan-2  H31  0.020
 Q8J  plan-3  C12  0.020
 Q8J  plan-3  C13  0.020
 Q8J  plan-3  C14  0.020
 Q8J  plan-3  C19  0.020
 Q8J  plan-3  C20  0.020
 Q8J  plan-3  C21  0.020
 Q8J  plan-3  C22  0.020
 Q8J  plan-3  C23  0.020
 Q8J  plan-3  C9   0.020
 Q8J  plan-3  N4   0.020
 Q8J  plan-3  N5   0.020
 Q8J  plan-3  H8   0.020
 Q8J  plan-3  H18  0.020
 Q8J  plan-3  H19  0.020
 Q8J  plan-3  H20  0.020

