# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 09:56:43 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2
#
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
 3QW  3QW  N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine  ligand  60  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3QW
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
 3QW  C14  C  CR15  0   0.008   6.1491  -2.0440   1.2235
 3QW  C5   C  CR56  0   0.476   2.2887   0.5780   0.6609
 3QW  C6   C  CR16  0  -0.452   1.3785   1.5845   0.3395
 3QW  C11  C  CR15  0  -0.470   3.1401  -1.1575   1.8655
 3QW  C7   C  CR6   0   0.457   0.3292   1.7750   1.2230
 3QW  C9   C  CR16  0  -0.148   0.9820   0.0858   2.6167
 3QW  C10  C  CR56  0  -0.025   2.0862  -0.2043   1.8179
 3QW  C12  C  CR5   0   0.354   3.9266  -0.9323   0.7711
 3QW  C13  C  CR5   0  -0.194   5.1165  -1.6719   0.3856
 3QW  C3   C  CH3   0  -0.656   3.2121   0.5532  -2.3872
 3QW  C1   C  CH3   0  -0.655   4.4224   2.1960  -0.8690
 3QW  N4   N  NR5   0  -0.587   3.4148   0.1289   0.0367
 3QW  N8   N  N     0  -0.417   0.1398   1.0596   2.3359
 3QW  N15  N  NR15  0  -0.421   6.9952  -2.7704   0.4832
 3QW  N17  N  N     0  -0.261   6.6046  -2.9076  -0.7781
 3QW  C18  C  CR15  0  -0.090   5.4665  -2.2485  -0.8561
 3QW  N19  N  NH1   0  -0.757  -0.5789   2.8173   0.9776
 3QW  C20  C  CR6   0   0.534  -1.9322   2.6925   0.9478
 3QW  C21  C  CR16  0  -0.464  -2.7410   3.8305   0.7690
 3QW  C22  C  CR16  0  -0.023  -4.0938   3.5928   0.7405
 3QW  N23  N  N     0  -0.499  -4.6449   2.3896   0.8764
 3QW  C24  C  CR6   0   0.621  -3.7876   1.3779   1.0399
 3QW  N25  N  N     0  -0.494  -2.4589   1.4864   1.0672
 3QW  N26  N  NT    0  -0.478  -4.3032   0.1289   1.2155
 3QW  C27  C  CH2   0  -0.339  -3.4493  -1.0395   1.1010
 3QW  C28  C  CH2   0  -0.466  -3.4593  -1.5730  -0.3291
 3QW  C29  C  CH1   0   0.086  -4.8818  -1.8799  -0.7761
 3QW  C30  C  CH2   0  -0.475  -5.7867  -0.6651  -0.5677
 3QW  C31  C  CH2   0  -0.329  -5.6817  -0.1608   0.8705
 3QW  O32  O  O2    0  -0.493  -4.8288  -2.3055  -2.1199
 3QW  C33  C  CH3   0  -0.406  -6.0117  -2.8996  -2.5921
 3QW  H1   H  HCR5  0   0.293   6.3287  -1.8334   2.2650
 3QW  H2   H  HCR6  0   0.273   1.4494   2.1952  -0.5491
 3QW  H3   H  HCR5  0   0.253   3.2859  -1.9392   2.5939
 3QW  H4   H  HCR6  0   0.255   0.7904  -0.4820   3.5219
 3QW  H5   H  HCH3  0   0.243   3.7557   0.9359  -3.2507
 3QW  H6   H  HCH3  0   0.241   3.0015  -0.5016  -2.5646
 3QW  H7   H  HCH3  0   0.233   2.2608   1.0833  -2.3370
 3QW  H8   H  HCH3  0   0.232   3.5535   2.8463  -0.7828
 3QW  H9   H  HCH3  0   0.243   5.0139   2.2883   0.0418
 3QW  H10  H  HCH3  0   0.244   5.0255   2.5663  -1.6978
 3QW  H11  H  HCH1  0   0.271   4.9866   0.2019  -1.2716
 3QW  H12  H  HNR5  0   0.427   7.8595  -3.1885   0.7890
 3QW  H13  H  HCR5  0   0.262   4.9181  -2.2163  -1.7860
 3QW  H14  H  HNH1  0   0.409  -0.1970   3.6899   0.6496
 3QW  H15  H  HCR6  0   0.267  -2.3309   4.8242   0.6583
 3QW  H16  H  HCR6  0   0.260  -4.7834   4.4193   0.6026
 3QW  H17  H  HCH2  0   0.279  -2.4400  -0.7908   1.4155
 3QW  H18  H  HCH2  0   0.239  -3.8322  -1.8031   1.7848
 3QW  H19  H  HCH2  0   0.228  -3.0121  -0.8265  -0.9931
 3QW  H20  H  HCH2  0   0.241  -2.8433  -2.4737  -0.3878
 3QW  H21  H  HCH1  0   0.191  -5.2683  -2.7000  -0.1466
 3QW  H22  H  HCH2  0   0.227  -5.4969   0.1343  -1.2579
 3QW  H23  H  HCH2  0   0.242  -6.8301  -0.9121  -0.7786
 3QW  H24  H  HCH2  0   0.241  -6.0455  -0.9298   1.5586
 3QW  H25  H  HCH2  0   0.267  -6.2954   0.7227   1.0161
 3QW  H26  H  HCH3  0   0.234  -5.8088  -3.2977  -3.5862
 3QW  H27  H  HCH3  0   0.202  -6.3376  -3.7285  -1.9519
 3QW  H28  H  HCH3  0   0.206  -6.8437  -2.1928  -2.6758
 3QW  C2   C  CH1   0  -0.139   4.0507   0.7409  -1.1295

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
 3QW  C28  C27  single    1.526  0.020  1.526
 3QW  C28  C29  single    1.522  0.020  1.522
 3QW  C27  N26  single    1.452  0.020  1.452
 3QW  O32  C33  single    1.405  0.020  1.405
 3QW  O32  C29  single    1.411  0.020  1.411
 3QW  C29  C30  single    1.529  0.020  1.529
 3QW  N23  C22  aromatic  1.330  0.020  1.330
 3QW  N23  C24  aromatic  1.336  0.020  1.336
 3QW  C22  C21  aromatic  1.374  0.020  1.374
 3QW  N26  C24  single    1.363  0.020  1.363
 3QW  N26  C31  single    1.450  0.020  1.450
 3QW  C24  N25  aromatic  1.333  0.020  1.333
 3QW  C30  C31  single    1.528  0.020  1.528
 3QW  C21  C20  aromatic  1.408  0.020  1.408
 3QW  N25  C20  aromatic  1.321  0.020  1.321
 3QW  C20  N19  single    1.359  0.020  1.359
 3QW  N19  C7   single    1.404  0.020  1.404
 3QW  C3   C2   single    1.523  0.020  1.523
 3QW  C7   C6   aromatic  1.385  0.020  1.385
 3QW  C7   N8   aromatic  1.337  0.020  1.337
 3QW  C6   C5   aromatic  1.395  0.020  1.395
 3QW  C1   C2   single    1.524  0.020  1.524
 3QW  C2   N4   single    1.462  0.020  1.462
 3QW  N8   C9   aromatic  1.318  0.020  1.318
 3QW  C5   N4   aromatic  1.364  0.020  1.364
 3QW  C5   C10  aromatic  1.411  0.020  1.411
 3QW  N4   C12  aromatic  1.388  0.020  1.388
 3QW  C9   C10  aromatic  1.393  0.020  1.393
 3QW  C10  C11  aromatic  1.422  0.020  1.422
 3QW  C12  C11  aromatic  1.366  0.020  1.366
 3QW  C12  C13  single    1.453  0.020  1.453
 3QW  C18  C13  aromatic  1.413  0.020  1.413
 3QW  C18  N17  aromatic  1.317  0.020  1.317
 3QW  C13  C14  aromatic  1.381  0.020  1.381
 3QW  N17  N15  aromatic  1.328  0.020  1.328
 3QW  C14  N15  aromatic  1.339  0.020  1.339
 3QW  C14  H1   single    0.930  0.020  1.080
 3QW  C6   H2   single    0.930  0.020  1.080
 3QW  C11  H3   single    0.930  0.020  1.080
 3QW  C9   H4   single    0.930  0.020  1.080
 3QW  C3   H5   single    0.970  0.020  1.090
 3QW  C3   H6   single    0.970  0.020  1.090
 3QW  C3   H7   single    0.970  0.020  1.090
 3QW  C1   H8   single    0.970  0.020  1.090
 3QW  C1   H9   single    0.970  0.020  1.090
 3QW  C1   H10  single    0.970  0.020  1.090
 3QW  C2   H11  single    0.970  0.020  1.090
 3QW  N15  H12  single    0.860  0.020  1.020
 3QW  C18  H13  single    0.930  0.020  1.080
 3QW  N19  H14  single    0.860  0.020  1.020
 3QW  C21  H15  single    0.930  0.020  1.080
 3QW  C22  H16  single    0.930  0.020  1.080
 3QW  C27  H17  single    0.970  0.020  1.090
 3QW  C27  H18  single    0.970  0.020  1.090
 3QW  C28  H19  single    0.970  0.020  1.090
 3QW  C28  H20  single    0.970  0.020  1.090
 3QW  C29  H21  single    0.970  0.020  1.090
 3QW  C30  H22  single    0.970  0.020  1.090
 3QW  C30  H23  single    0.970  0.020  1.090
 3QW  C31  H24  single    0.970  0.020  1.090
 3QW  C31  H25  single    0.970  0.020  1.090
 3QW  C33  H26  single    0.970  0.020  1.090
 3QW  C33  H27  single    0.970  0.020  1.090
 3QW  C33  H28  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
 3QW  H1   C14  N15  122.37  3.000
 3QW  H1   C14  C13  131.17  3.000
 3QW  N15  C14  C13  106.46  3.000
 3QW  N4   C5   C10  108.13  3.000
 3QW  C10  C5   C6   119.69  3.000
 3QW  N4   C5   C6   132.16  3.000
 3QW  H2   C6   C7   119.77  3.000
 3QW  H2   C6   C5   123.69  3.000
 3QW  C7   C6   C5   116.54  3.000
 3QW  H3   C11  C12  125.63  3.000
 3QW  H3   C11  C10  127.50  3.000
 3QW  C12  C11  C10  106.83  3.000
 3QW  N19  C7   N8   116.82  3.000
 3QW  N8   C7   C6   124.40  3.000
 3QW  N19  C7   C6   118.73  3.000
 3QW  H4   C9   N8   116.83  3.000
 3QW  H4   C9   C10  120.59  3.000
 3QW  N8   C9   C10  122.57  3.000
 3QW  C9   C10  C11  135.06  3.000
 3QW  C11  C10  C5   107.02  3.000
 3QW  C9   C10  C5   117.92  3.000
 3QW  N4   C12  C13  123.41  3.000
 3QW  C13  C12  C11  126.87  3.000
 3QW  N4   C12  C11  109.72  3.000
 3QW  C18  C13  C12  130.07  3.000
 3QW  C18  C13  C14  103.77  3.000
 3QW  C12  C13  C14  126.05  3.000
 3QW  H7   C3   H6   108.02  3.000
 3QW  H7   C3   H5   107.52  3.000
 3QW  H6   C3   H5   107.89  3.000
 3QW  H7   C3   C2   112.49  3.000
 3QW  H6   C3   C2   111.10  3.000
 3QW  H5   C3   C2   109.66  3.000
 3QW  H10  C1   H9   107.84  3.000
 3QW  H10  C1   H8   107.40  3.000
 3QW  H9   C1   H8   108.45  3.000
 3QW  H10  C1   C2   109.23  3.000
 3QW  H9   C1   C2   110.85  3.000
 3QW  H8   C1   C2   112.90  3.000
 3QW  C2   N4   C12  125.54  3.000
 3QW  C12  N4   C5   108.31  3.000
 3QW  C2   N4   C5   125.90  3.000
 3QW  C9   N8   C7   118.84  3.000
 3QW  H12  N15  N17  119.86  3.000
 3QW  H12  N15  C14  126.83  3.000
 3QW  N17  N15  C14  113.30  3.000
 3QW  C18  N17  N15  104.99  3.000
 3QW  H13  C18  N17  120.30  3.000
 3QW  H13  C18  C13  128.21  3.000
 3QW  N17  C18  C13  111.48  3.000
 3QW  H14  N19  C20  116.73  3.000
 3QW  H14  N19  C7   117.05  3.000
 3QW  C20  N19  C7   125.42  3.000
 3QW  N25  C20  C21  121.36  3.000
 3QW  N25  C20  N19  118.60  3.000
 3QW  C21  C20  N19  120.04  3.000
 3QW  H15  C21  C22  122.05  3.000
 3QW  H15  C21  C20  122.57  3.000
 3QW  C22  C21  C20  115.38  3.000
 3QW  H16  C22  N23  116.01  3.000
 3QW  H16  C22  C21  119.78  3.000
 3QW  N23  C22  C21  124.21  3.000
 3QW  C24  N23  C22  115.57  3.000
 3QW  N26  C24  N25  116.68  3.000
 3QW  N25  C24  N23  125.46  3.000
 3QW  N26  C24  N23  117.85  3.000
 3QW  C24  N25  C20  118.01  3.000
 3QW  C31  N26  C27  112.30  3.000
 3QW  C31  N26  C24  120.81  3.000
 3QW  C27  N26  C24  120.34  3.000
 3QW  H18  C27  H17  107.70  3.000
 3QW  H18  C27  C28  109.83  3.000
 3QW  H17  C27  C28  110.94  3.000
 3QW  H18  C27  N26  107.85  3.000
 3QW  H17  C27  N26  109.84  3.000
 3QW  C28  C27  N26  110.57  3.000
 3QW  H20  C28  H19  107.41  3.000
 3QW  H20  C28  C29  110.17  3.000
 3QW  H19  C28  C29  109.94  3.000
 3QW  H20  C28  C27  109.56  3.000
 3QW  H19  C28  C27  109.10  3.000
 3QW  C29  C28  C27  110.59  3.000
 3QW  H21  C29  O32  109.41  3.000
 3QW  H21  C29  C30  107.78  3.000
 3QW  O32  C29  C30  113.07  3.000
 3QW  H21  C29  C28  108.03  3.000
 3QW  C30  C29  C28  110.66  3.000
 3QW  O32  C29  C28  107.79  3.000
 3QW  H23  C30  H22  107.22  3.000
 3QW  H23  C30  C31  108.78  3.000
 3QW  H22  C30  C31  109.52  3.000
 3QW  H23  C30  C29  111.05  3.000
 3QW  H22  C30  C29  109.72  3.000
 3QW  C31  C30  C29  110.48  3.000
 3QW  H25  C31  H24  107.43  3.000
 3QW  H25  C31  C30  110.86  3.000
 3QW  H24  C31  C30  109.71  3.000
 3QW  H25  C31  N26  110.05  3.000
 3QW  H24  C31  N26  107.87  3.000
 3QW  C30  C31  N26  110.81  3.000
 3QW  C33  O32  C29  114.58  3.000
 3QW  H28  C33  H27  107.86  3.000
 3QW  H28  C33  H26  107.91  3.000
 3QW  H27  C33  H26  108.16  3.000
 3QW  H28  C33  O32  113.10  3.000
 3QW  H27  C33  O32  111.93  3.000
 3QW  H26  C33  O32  107.71  3.000
 3QW  H11  C2   N4   105.70  3.000
 3QW  H11  C2   C1   106.57  3.000
 3QW  N4   C2   C1   111.67  3.000
 3QW  H11  C2   C3   107.71  3.000
 3QW  N4   C2   C3   111.56  3.000
 3QW  C1   C2   C3   113.14  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
 3QW  CONST_03  N17  C18  C13  C14     0.00   0.0  0
 3QW  CONST_04  C18  N17  N15  C14     0.00   0.0  0
 3QW  CONST_05  N8   C7   C6   C5      0.00   0.0  0
 3QW  CONST_06  C11  C12  N4   C5      0.00   0.0  0
 3QW  CONST_07  C13  C12  N4   C5    180.00   0.0  0
 3QW  CONST_08  N8   C9   C10  C5      0.00   0.0  0
 3QW  CONST_09  C12  C11  C10  C5      0.00   0.0  0
 3QW  CONST_10  C9   N8   C7   C6      0.00   0.0  0
 3QW  CONST_11  C12  N4   C5   C6    180.00   0.0  0
 3QW  CONST_12  C9   C10  C5   C6      0.00   0.0  0
 3QW  CONST_13  C11  C10  C5   C6    180.00   0.0  0
 3QW  CONST_14  N4   C5   C10  C11     0.00   0.0  0
 3QW  CONST_15  N8   C9   C10  C11   180.00   0.0  0
 3QW  CONST_17  N4   C5   C6   C7    180.00   0.0  0
 3QW  CONST_18  C10  C5   C6   C7      0.00   0.0  0
 3QW  CONST_19  C10  C9   N8   C7      0.00   0.0  0
 3QW  CONST_20  N4   C5   C10  C9    180.00   0.0  0
 3QW  CONST_21  C12  C11  C10  C9    180.00   0.0  0
 3QW  CONST_22  C12  N4   C5   C10     0.00   0.0  0
 3QW  CONST_23  N4   C12  C11  C10     0.00   0.0  0
 3QW  CONST_24  C13  C12  C11  C10   180.00   0.0  0
 3QW  CONST_25  N17  C18  C13  C12   180.00   0.0  0
 3QW  CONST_26  N15  C14  C13  C12   180.00   0.0  0
 3QW  CONST_27  N15  N17  C18  C13     0.00   0.0  0
 3QW  CONST_28  N17  N15  C14  C13     0.00   0.0  0
 3QW  CONST_30  C18  C13  C14  N15     0.00   0.0  0
 3QW  CONST_31  N23  C22  C21  C20     0.00   0.0  0
 3QW  CONST_32  N23  C24  N25  C20     0.00   0.0  0
 3QW  CONST_33  C24  N23  C22  C21     0.00   0.0  0
 3QW  CONST_34  C24  N25  C20  C21     0.00   0.0  0
 3QW  CONST_35  N25  C24  N23  C22     0.00   0.0  0
 3QW  CONST_36  N25  C20  C21  C22     0.00   0.0  0
 3QW  CONST_37  N26  C24  N25  C20   180.00   0.0  0
 3QW  CONST_38  N26  C24  N23  C22   180.00   0.0  0
 3QW  CONST_39  N19  C7   C6   C5    180.00   0.0  0
 3QW  CONST_40  C2   N4   C5   C6      0.00   0.0  0
 3QW  CONST_41  C2   N4   C12  C11   180.00   0.0  0
 3QW  CONST_42  N19  C7   N8   C9    180.00   0.0  0
 3QW  CONST_43  C2   N4   C5   C10   180.00   0.0  0
 3QW  CONST_44  C2   N4   C12  C13     0.00   0.0  0
 3QW  CONST_45  C22  C21  C20  N19   180.00   0.0  0
 3QW  CONST_46  C24  N25  C20  N19   180.00   0.0  0
 3QW  CONST_47  H13  C18  C13  C14   180.00   0.0  0
 3QW  CONST_48  H4   C9   C10  C5    180.00   0.0  0
 3QW  CONST_49  H3   C11  C10  C5    180.00   0.0  0
 3QW  CONST_50  H2   C6   C5   C10   180.00   0.0  0
 3QW  CONST_51  H1   C14  C13  C12     0.00   0.0  0
 3QW  CONST_52  H12  N15  C14  C13   180.00   0.0  0
 3QW  CONST_53  H16  C22  C21  C20   180.00   0.0  0
 3QW  CONST_54  H15  C21  C22  N23   180.00   0.0  0
 3QW  Var_01    C27  N26  C24  N23   166.25  30.0  2
 3QW  Var_02    C28  C27  N26  C24   -91.75  30.0  1
 3QW  Var_03    C30  C31  N26  C24    91.81  30.0  1
 3QW  Var_04    C29  C28  C27  N26   -56.18  30.0  1
 3QW  Var_05    C29  C30  C31  N26    55.53  30.0  1
 3QW  Var_06    C20  N19  C7   C6    128.94  30.0  1
 3QW  Var_07    C21  C20  N19  C7    176.23  30.0  1
 3QW  Var_08    C3   C2   N4   C5    -70.49  30.0  1
 3QW  Var_09    H5   C3   C2   N4   -174.68  30.0  3
 3QW  Var_10    H8   C1   C2   N4    -69.20  30.0  3
 3QW  Var_11    H26  C33  O32  C29  -172.88  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
 3QW  chir_01  C29  C28  O32  C30  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
 3QW  plan-1  C14  0.020
 3QW  plan-1  C12  0.020
 3QW  plan-1  C13  0.020
 3QW  plan-1  N15  0.020
 3QW  plan-1  N17  0.020
 3QW  plan-1  C18  0.020
 3QW  plan-1  H1   0.020
 3QW  plan-1  H12  0.020
 3QW  plan-1  H13  0.020
 3QW  plan-2  N19  0.020
 3QW  plan-2  C20  0.020
 3QW  plan-2  C21  0.020
 3QW  plan-2  C22  0.020
 3QW  plan-2  N23  0.020
 3QW  plan-2  C24  0.020
 3QW  plan-2  N25  0.020
 3QW  plan-2  N26  0.020
 3QW  plan-2  H15  0.020
 3QW  plan-2  H16  0.020
 3QW  plan-3  C5   0.020
 3QW  plan-3  C6   0.020
 3QW  plan-3  C11  0.020
 3QW  plan-3  C7   0.020
 3QW  plan-3  C9   0.020
 3QW  plan-3  C10  0.020
 3QW  plan-3  C12  0.020
 3QW  plan-3  C13  0.020
 3QW  plan-3  N4   0.020
 3QW  plan-3  N8   0.020
 3QW  plan-3  N19  0.020
 3QW  plan-3  H2   0.020
 3QW  plan-3  H3   0.020
 3QW  plan-3  H4   0.020
 3QW  plan-3  C2   0.020

