# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 23:53:59 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: (3R)-4-[2-[4-[1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O
#
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
 ETU  ETU  (3R)-4-[2-[4-[1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one  ligand  64  34  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ETU
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
 ETU  C     C   CH3   0  -0.664  -7.1690  -1.6142   2.2068
 ETU  N     N   NT    0  -0.452  -8.3487  -1.4358  -1.0907
 ETU  O     O   O     0  -0.517  -9.5004  -2.2376   0.6666
 ETU  CL    CL  CL    0  -0.048   7.5934  -2.8191  -1.3727
 ETU  C1    C   CH1   0  -0.175  -7.8065  -0.6616   1.1960
 ETU  N1    N   NT    0  -0.429  -6.7871   0.1614   0.5675
 ETU  O1    O   O2    0  -0.471  -4.2179   1.4562   0.2425
 ETU  C2    C   C     0   0.545  -8.6267  -1.5015   0.2189
 ETU  N2    N   NT    0  -0.496   4.1467   0.9625  -0.2462
 ETU  C3    C   CH2   0  -0.271  -7.4475  -0.4519  -1.6595
 ETU  N3    N   N     0  -0.334   9.2174  -0.3227   0.9743
 ETU  C4    C   CH2   0  -0.324  -7.2312   0.6896  -0.7008
 ETU  N4    N   N     0  -0.297   9.2386  -1.4494   0.2400
 ETU  C5    C   CH2   0  -0.333  -6.2449   1.1802   1.4547
 ETU  N5    N   N     0  -0.343   7.2720  -0.5479  -0.0091
 ETU  C6    C   CH2   0  -0.166  -4.7347   1.1483   1.5235
 ETU  N6    N   N     0  -0.335   6.0229  -0.3259  -0.4295
 ETU  C7    C   CR6   0   0.375  -2.8848   1.4222   0.0487
 ETU  C8    C   CR16  0  -0.334  -2.4380   1.6912  -1.2449
 ETU  C9    C   CR16  0  -0.322  -1.0836   1.6822  -1.5297
 ETU  C10   C   CR6   0   0.177  -0.1316   1.4071  -0.5493
 ETU  C11   C   CR16  0  -0.307  -0.5945   1.1397   0.7343
 ETU  C12   C   CR16  0  -0.368  -1.9495   1.1450   1.0435
 ETU  C13   C   CH1   0  -0.356   1.3385   1.3882  -0.8787
 ETU  C14   C   CH2   0  -0.412   2.1464   2.3753  -0.0369
 ETU  C15   C   CH2   0  -0.310   3.6226   2.3166  -0.3898
 ETU  C16   C   CH2   0  -0.304   3.4324  -0.0246  -1.0433
 ETU  C17   C   CH2   0  -0.418   1.9470  -0.0053  -0.7168
 ETU  C18   C   CR6   0   0.525   5.4493   0.7402   0.0700
 ETU  C19   C   CR16  0  -0.298   6.1407   1.6328   0.9813
 ETU  C20   C   CR16  0  -0.271   7.4134   1.3829   1.3487
 ETU  C21   C   CR56  0   0.485   8.0296   0.2209   0.8218
 ETU  C22   C   CR5   0   0.349   8.0787  -1.5771  -0.3412
 ETU  C23   C   CH3   0  -0.525  -9.0473  -2.2993  -2.0201
 ETU  H     H   HCH3  0   0.240  -6.5847  -1.0643   2.9442
 ETU  HA    H   HCH3  0   0.238  -7.9245  -2.1816   2.7451
 ETU  HB    H   HCH3  0   0.230  -6.4973  -2.3100   1.7029
 ETU  H1    H   HCH1  0   0.240  -8.5494  -0.0360   1.7213
 ETU  H3    H   HCH2  0   0.239  -6.4919  -0.9170  -1.9199
 ETU  H3A   H   HCH2  0   0.250  -7.8897  -0.0726  -2.5829
 ETU  H4    H   HCH2  0   0.210  -8.1560   1.2853  -0.6135
 ETU  H4A   H   HCH2  0   0.260  -6.4671   1.3466  -1.1133
 ETU  H5    H   HCH2  0   0.242  -6.5852   2.1812   1.1625
 ETU  H5A   H   HCH2  0   0.253  -6.6083   1.0346   2.4751
 ETU  H6    H   HCH2  0   0.220  -4.4039   0.1542   1.8453
 ETU  H6A   H   HCH2  0   0.221  -4.3869   1.8759   2.2662
 ETU  H8    H   HCR6  0   0.257  -3.1593   1.9072  -2.0237
 ETU  H9    H   HCR6  0   0.248  -0.7604   1.8969  -2.5417
 ETU  H11   H   HCR6  0   0.248   0.1095   0.9224   1.5296
 ETU  H12   H   HCR6  0   0.275  -2.2526   0.9321   2.0596
 ETU  H13   H   HCH1  0   0.242   1.4498   1.6806  -1.9303
 ETU  H14   H   HCH2  0   0.248   1.7917   3.3951  -0.1995
 ETU  H14A  H   HCH2  0   0.230   2.0229   2.1539   1.0271
 ETU  H15   H   HCH2  0   0.268   4.1696   3.0116   0.2414
 ETU  H15A  H   HCH2  0   0.240   3.7688   2.6503  -1.4254
 ETU  H16   H   HCH2  0   0.233   3.5892   0.1687  -2.1128
 ETU  H16A  H   HCH2  0   0.268   3.8375  -1.0120  -0.8350
 ETU  H17   H   HCH2  0   0.229   1.8019  -0.3532   0.3106
 ETU  H17A  H   HCH2  0   0.247   1.4399  -0.7201  -1.3685
 ETU  H19   H   HCR6  0   0.303   5.6261   2.4835   1.3987
 ETU  H20   H   HCR6  0   0.307   7.9508   2.0182   2.0378
 ETU  H23   H   HCH3  0   0.252  -9.2571  -3.2660  -1.5706
 ETU  H23A  H   HCH3  0   0.241  -9.9894  -1.8563  -2.3503
 ETU  H23B  H   HCH3  0   0.248  -8.4199  -2.4576  -2.8953

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
 ETU  C    C1    single    1.528  0.020  1.528
 ETU  C    H     single    0.970  0.020  1.090
 ETU  C    HA    single    0.970  0.020  1.090
 ETU  C    HB    single    0.970  0.020  1.090
 ETU  C23  N     single    1.448  0.020  1.448
 ETU  C2   N     single    1.340  0.020  1.340
 ETU  N    C3    single    1.451  0.020  1.451
 ETU  O    C2    double    1.227  0.020  1.227
 ETU  CL   C22   single    1.686  0.020  1.686
 ETU  C2   C1    single    1.527  0.020  1.527
 ETU  C1   N1    single    1.453  0.020  1.453
 ETU  C1   H1    single    0.970  0.020  1.090
 ETU  N1   C4    single    1.444  0.020  1.444
 ETU  N1   C5    single    1.456  0.020  1.456
 ETU  C6   O1    single    1.415  0.020  1.415
 ETU  O1   C7    single    1.348  0.020  1.348
 ETU  C15  N2    single    1.459  0.020  1.459
 ETU  C16  N2    single    1.456  0.020  1.456
 ETU  N2   C18   single    1.359  0.020  1.359
 ETU  C3   C4    single    1.506  0.020  1.506
 ETU  C3   H3    single    0.970  0.020  1.090
 ETU  C3   H3A   single    0.970  0.020  1.090
 ETU  C21  N3    aromatic  1.315  0.020  1.315
 ETU  N3   N4    aromatic  1.345  0.020  1.345
 ETU  C4   H4    single    0.970  0.020  1.090
 ETU  C4   H4A   single    0.970  0.020  1.090
 ETU  C22  N4    aromatic  1.304  0.020  1.304
 ETU  C5   C6    single    1.512  0.020  1.512
 ETU  C5   H5    single    0.970  0.020  1.090
 ETU  C5   H5A   single    0.970  0.020  1.090
 ETU  N6   N5    aromatic  1.336  0.020  1.336
 ETU  N5   C21   aromatic  1.362  0.020  1.362
 ETU  N5   C22   aromatic  1.349  0.020  1.349
 ETU  C6   H6    single    0.970  0.020  1.090
 ETU  C6   H6A   single    0.970  0.020  1.090
 ETU  C18  N6    aromatic  1.310  0.020  1.310
 ETU  C7   C8    aromatic  1.395  0.020  1.395
 ETU  C7   C12   aromatic  1.393  0.020  1.393
 ETU  C8   C9    aromatic  1.384  0.020  1.384
 ETU  C8   H8    single    0.930  0.020  1.080
 ETU  C9   C10   aromatic  1.394  0.020  1.394
 ETU  C9   H9    single    0.930  0.020  1.080
 ETU  C11  C10   aromatic  1.391  0.020  1.391
 ETU  C10  C13   single    1.507  0.020  1.507
 ETU  C12  C11   aromatic  1.390  0.020  1.390
 ETU  C11  H11   single    0.930  0.020  1.080
 ETU  C12  H12   single    0.930  0.020  1.080
 ETU  C13  C14   single    1.528  0.020  1.528
 ETU  C13  C17   single    1.529  0.020  1.529
 ETU  C13  H13   single    0.970  0.020  1.090
 ETU  C14  C15   single    1.519  0.020  1.519
 ETU  C14  H14   single    0.970  0.020  1.090
 ETU  C14  H14A  single    0.970  0.020  1.090
 ETU  C15  H15   single    0.970  0.020  1.090
 ETU  C15  H15A  single    0.970  0.020  1.090
 ETU  C17  C16   single    1.521  0.020  1.521
 ETU  C16  H16   single    0.970  0.020  1.090
 ETU  C16  H16A  single    0.970  0.020  1.090
 ETU  C17  H17   single    0.970  0.020  1.090
 ETU  C17  H17A  single    0.970  0.020  1.090
 ETU  C18  C19   aromatic  1.451  0.020  1.451
 ETU  C19  C20   aromatic  1.348  0.020  1.348
 ETU  C19  H19   single    0.930  0.020  1.080
 ETU  C20  C21   aromatic  1.417  0.020  1.417
 ETU  C20  H20   single    0.930  0.020  1.080
 ETU  C23  H23   single    0.970  0.020  1.090
 ETU  C23  H23A  single    0.970  0.020  1.090
 ETU  C23  H23B  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
 ETU  HB    C    HA    108.89  3.000
 ETU  HB    C    H     107.72  3.000
 ETU  HA    C    H     107.51  3.000
 ETU  HB    C    C1    110.43  3.000
 ETU  HA    C    C1    111.28  3.000
 ETU  H     C    C1    110.90  3.000
 ETU  C23   N    C3    116.90  3.000
 ETU  C3    N    C2    123.04  3.000
 ETU  C23   N    C2    119.85  3.000
 ETU  H1    C1   C2    104.75  3.000
 ETU  H1    C1   N1    110.91  3.000
 ETU  C2    C1   N1    114.30  3.000
 ETU  H1    C1   C     108.61  3.000
 ETU  N1    C1   C     110.28  3.000
 ETU  C2    C1   C     107.72  3.000
 ETU  C5    N1   C4    113.19  3.000
 ETU  C5    N1   C1    113.21  3.000
 ETU  C4    N1   C1    111.80  3.000
 ETU  C7    O1   C6    119.08  3.000
 ETU  C1    C2   O     118.61  3.000
 ETU  C1    C2   N     119.13  3.000
 ETU  O     C2   N     122.24  3.000
 ETU  C18   N2   C16   119.13  3.000
 ETU  C18   N2   C15   121.27  3.000
 ETU  C16   N2   C15   113.52  3.000
 ETU  H3A   C3   H3    107.47  3.000
 ETU  H3A   C3   C4    109.46  3.000
 ETU  H3    C3   C4    110.37  3.000
 ETU  H3A   C3   N     108.40  3.000
 ETU  H3    C3   N     110.34  3.000
 ETU  C4    C3   N     110.71  3.000
 ETU  C21   N3   N4    107.29  3.000
 ETU  H4A   C4   H4    106.99  3.000
 ETU  H4A   C4   C3    108.48  3.000
 ETU  H4    C4   C3    109.82  3.000
 ETU  H4A   C4   N1    109.74  3.000
 ETU  H4    C4   N1    112.69  3.000
 ETU  C3    C4   N1    109.03  3.000
 ETU  C22   N4   N3    108.15  3.000
 ETU  H5A   C5   H5    105.49  3.000
 ETU  H5A   C5   C6    106.66  3.000
 ETU  H5    C5   C6    109.95  3.000
 ETU  H5A   C5   N1    110.60  3.000
 ETU  H5    C5   N1    111.15  3.000
 ETU  C6    C5   N1    112.64  3.000
 ETU  C22   N5   C21   104.37  3.000
 ETU  C22   N5   N6    127.46  3.000
 ETU  C21   N5   N6    128.16  3.000
 ETU  H6A   C6   H6    107.90  3.000
 ETU  H6A   C6   C5    109.50  3.000
 ETU  H6    C6   C5    109.51  3.000
 ETU  H6A   C6   O1    110.66  3.000
 ETU  H6    C6   O1    110.66  3.000
 ETU  C5    C6   O1    108.60  3.000
 ETU  C18   N6   N5    115.13  3.000
 ETU  C12   C7   C8    119.05  3.000
 ETU  C12   C7   O1    124.50  3.000
 ETU  C8    C7   O1    116.45  3.000
 ETU  H8    C8   C9    120.33  3.000
 ETU  H8    C8   C7    119.46  3.000
 ETU  C9    C8   C7    120.20  3.000
 ETU  H9    C9   C10   119.48  3.000
 ETU  H9    C9   C8    118.86  3.000
 ETU  C10   C9   C8    121.66  3.000
 ETU  C13   C10  C11   121.62  3.000
 ETU  C13   C10  C9    121.00  3.000
 ETU  C11   C10  C9    117.38  3.000
 ETU  H11   C11  C12   118.08  3.000
 ETU  H11   C11  C10   119.97  3.000
 ETU  C12   C11  C10   121.95  3.000
 ETU  H12   C12  C11   118.78  3.000
 ETU  H12   C12  C7    121.46  3.000
 ETU  C11   C12  C7    119.76  3.000
 ETU  H13   C13  C17   107.70  3.000
 ETU  H13   C13  C14   107.59  3.000
 ETU  C17   C13  C14   108.65  3.000
 ETU  H13   C13  C10   107.77  3.000
 ETU  C17   C13  C10   112.12  3.000
 ETU  C14   C13  C10   112.78  3.000
 ETU  H14A  C14  H14   107.29  3.000
 ETU  H14A  C14  C15   109.15  3.000
 ETU  H14   C14  C15   108.49  3.000
 ETU  H14A  C14  C13   110.20  3.000
 ETU  H14   C14  C13   110.45  3.000
 ETU  C15   C14  C13   111.15  3.000
 ETU  H15A  C15  H15   106.65  3.000
 ETU  H15A  C15  C14   109.69  3.000
 ETU  H15   C15  C14   109.25  3.000
 ETU  H15A  C15  N2    109.09  3.000
 ETU  H15   C15  N2    110.83  3.000
 ETU  C14   C15  N2    111.23  3.000
 ETU  H16A  C16  H16   107.05  3.000
 ETU  H16A  C16  C17   109.52  3.000
 ETU  H16   C16  C17   110.26  3.000
 ETU  H16A  C16  N2    109.15  3.000
 ETU  H16   C16  N2    110.11  3.000
 ETU  C17   C16  N2    110.67  3.000
 ETU  H17A  C17  H17   106.89  3.000
 ETU  H17A  C17  C16   108.48  3.000
 ETU  H17   C17  C16   109.08  3.000
 ETU  H17A  C17  C13   110.39  3.000
 ETU  H17   C17  C13   109.66  3.000
 ETU  C16   C17  C13   112.18  3.000
 ETU  C19   C18  N6    122.11  3.000
 ETU  C19   C18  N2    120.16  3.000
 ETU  N6    C18  N2    117.67  3.000
 ETU  H19   C19  C20   119.43  3.000
 ETU  H19   C19  C18   120.07  3.000
 ETU  C20   C19  C18   120.47  3.000
 ETU  H20   C20  C21   120.21  3.000
 ETU  H20   C20  C19   122.31  3.000
 ETU  C21   C20  C19   117.47  3.000
 ETU  C20   C21  N5    116.60  3.000
 ETU  C20   C21  N3    133.52  3.000
 ETU  N5    C21  N3    109.86  3.000
 ETU  N5    C22  N4    110.34  3.000
 ETU  N5    C22  CL    122.71  3.000
 ETU  N4    C22  CL    126.95  3.000
 ETU  H23B  C23  H23A  108.24  3.000
 ETU  H23B  C23  H23   108.33  3.000
 ETU  H23A  C23  H23   108.63  3.000
 ETU  H23B  C23  N     108.95  3.000
 ETU  H23A  C23  N     111.61  3.000
 ETU  H23   C23  N     110.99  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
 ETU  CONST_01  N6   N5   C21  N3    180.00   0.0  0
 ETU  CONST_02  C22  N5   C21  N3      0.00   0.0  0
 ETU  CONST_03  C19  C20  C21  N3    180.00   0.0  0
 ETU  CONST_04  N5   C22  N4   N3      0.00   0.0  0
 ETU  CONST_05  N5   C21  N3   N4      0.00   0.0  0
 ETU  CONST_06  C20  C21  N3   N4    180.00   0.0  0
 ETU  CONST_07  N6   N5   C22  N4    180.00   0.0  0
 ETU  CONST_08  C21  N5   C22  N4      0.00   0.0  0
 ETU  CONST_09  C19  C18  N6   N5      0.00   0.0  0
 ETU  CONST_10  C19  C20  C21  N5      0.00   0.0  0
 ETU  CONST_11  C20  C21  N5   N6      0.00   0.0  0
 ETU  CONST_12  C20  C19  C18  N6      0.00   0.0  0
 ETU  CONST_13  C10  C9   C8   C7      0.00   0.0  0
 ETU  CONST_14  C10  C11  C12  C7      0.00   0.0  0
 ETU  CONST_15  C11  C12  C7   C8      0.00   0.0  0
 ETU  CONST_16  C11  C10  C9   C8      0.00   0.0  0
 ETU  CONST_17  C12  C7   C8   C9      0.00   0.0  0
 ETU  CONST_18  C12  C11  C10  C9      0.00   0.0  0
 ETU  CONST_19  C21  N5   N6   C18     0.00   0.0  0
 ETU  CONST_20  C22  N5   N6   C18   180.00   0.0  0
 ETU  CONST_21  C21  C20  C19  C18     0.00   0.0  0
 ETU  CONST_22  C22  N5   C21  C20   180.00   0.0  0
 ETU  CONST_23  C22  N4   N3   C21     0.00   0.0  0
 ETU  CONST_24  N5   N6   C18  N2    180.00   0.0  0
 ETU  CONST_25  C20  C19  C18  N2    180.00   0.0  0
 ETU  CONST_26  C13  C10  C9   C8    180.00   0.0  0
 ETU  CONST_27  C13  C10  C11  C12   180.00   0.0  0
 ETU  CONST_28  C3   N    C2   C1      0.00   0.0  0
 ETU  CONST_29  N3   N4   C22  CL    180.00   0.0  0
 ETU  CONST_30  N6   N5   C22  CL      0.00   0.0  0
 ETU  CONST_31  C21  N5   C22  CL    180.00   0.0  0
 ETU  CONST_32  C9   C8   C7   O1    180.00   0.0  0
 ETU  CONST_33  C11  C12  C7   O1    180.00   0.0  0
 ETU  CONST_34  C3   N    C2   O     180.00   0.0  0
 ETU  CONST_35  C23  N    C2   C1    180.00   0.0  0
 ETU  CONST_36  H19  C19  C18  N2      0.00   0.0  0
 ETU  CONST_37  H20  C20  C21  N3      0.00   0.0  0
 ETU  CONST_38  H9   C9   C8   C7    180.00   0.0  0
 ETU  CONST_39  H11  C11  C12  C7    180.00   0.0  0
 ETU  CONST_40  H12  C12  C7   C8    180.00   0.0  0
 ETU  CONST_41  H8   C8   C9   C10   180.00   0.0  0
 ETU  CONST_42  C23  N    C2   O       0.00   0.0  0
 ETU  Var_01    N1   C4   C3   N      54.23  30.0  1
 ETU  Var_02    C3   C4   N1   C1    -64.66  30.0  1
 ETU  Var_03    C4   C3   N    C2    -17.50  30.0  1
 ETU  Var_04    C13  C14  C15  N2    -56.01  30.0  1
 ETU  Var_05    C13  C17  C16  N2     54.93  30.0  1
 ETU  Var_06    C15  N2   C18  N6   -146.92  30.0  2
 ETU  Var_07    C17  C16  N2   C15   -55.79  30.0  1
 ETU  Var_08    C6   C5   N1   C1    127.58  30.0  3
 ETU  Var_09    C8   C7   O1   C6    177.93  30.0  2
 ETU  Var_10    H23  C23  N    C2    -34.66  30.0  3
 ETU  Var_11    O1   C6   C5   N1     63.80  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
 ETU  chir_01  C1   C    C2   N1   positiv
 ETU  chir_02  C13  C10  C14  C17  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
 ETU  plan-1  O1   0.020
 ETU  plan-1  C7   0.020
 ETU  plan-1  C8   0.020
 ETU  plan-1  C9   0.020
 ETU  plan-1  C10  0.020
 ETU  plan-1  C11  0.020
 ETU  plan-1  C12  0.020
 ETU  plan-1  C13  0.020
 ETU  plan-1  H8   0.020
 ETU  plan-1  H9   0.020
 ETU  plan-1  H11  0.020
 ETU  plan-1  H12  0.020
 ETU  plan-2  N    0.020
 ETU  plan-2  O    0.020
 ETU  plan-2  C1   0.020
 ETU  plan-2  C2   0.020
 ETU  plan-2  C3   0.020
 ETU  plan-2  C23  0.020
 ETU  plan-3  CL   0.020
 ETU  plan-3  N2   0.020
 ETU  plan-3  N3   0.020
 ETU  plan-3  N4   0.020
 ETU  plan-3  N5   0.020
 ETU  plan-3  N6   0.020
 ETU  plan-3  C18  0.020
 ETU  plan-3  C19  0.020
 ETU  plan-3  C20  0.020
 ETU  plan-3  C21  0.020
 ETU  plan-3  C22  0.020
 ETU  plan-3  H19  0.020
 ETU  plan-3  H20  0.020

