# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 18:36:42 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CCc2cc([nH]n2)NC(=O)c3ccc(cc3)N4C[C@@H](C)N[C@@H](C)C4)cc(OC)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
 66T  66T  N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide  ligand  67  34  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_66T
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
 66T  C     C  CH3   0  -0.672   10.0989   2.1862   0.5769
 66T  N     N  NT    0  -0.530    7.2775  -0.2298  -0.1789
 66T  O     O  O     0  -0.463    1.0167  -1.3747  -0.7780
 66T  C1    C  CH1   0  -0.090    9.3969   1.0257  -0.1057
 66T  N1    N  NH1   0  -0.599   10.0788  -0.2208   0.1835
 66T  O1    O  O2    0  -0.475   -9.2896   1.5817  -1.4608
 66T  C2    C  CH2   0  -0.268    7.9555   0.9298   0.3731
 66T  N2    N  NH1   0  -0.770    0.8694   0.5084   0.4544
 66T  O2    O  O2    0  -0.476   -8.7154  -2.5096   1.0226
 66T  C3    C  CH2   0  -0.265    8.0275  -1.4710  -0.0437
 66T  N3    N  N     0  -0.308   -2.4329   1.5259   1.1352
 66T  C4    C  CH1   0  -0.092    9.4621  -1.3268  -0.5237
 66T  N4    N  NR15  0  -0.520   -1.0976   1.5806   1.1866
 66T  C5    C  CH3   0  -0.674   10.2311  -2.6115  -0.2714
 66T  C6    C  CR6   0   0.399    5.9031  -0.2714  -0.1516
 66T  C7    C  CR16  0  -0.339    5.1869  -1.3866  -0.6340
 66T  C8    C  CR16  0  -0.248    3.8106  -1.4101  -0.6380
 66T  C9    C  CR6   0  -0.087    3.0515  -0.3426  -0.1527
 66T  C10   C  CR16  0  -0.279    3.7521   0.7627   0.3273
 66T  C11   C  CR16  0  -0.351    5.1328   0.8019   0.3358
 66T  C12   C  C     0   0.547    1.5766  -0.4595  -0.1972
 66T  C13   C  CR5   0   0.641   -0.5081   0.5854   0.4969
 66T  C14   C  CR15  0  -0.528   -1.5281  -0.1721  -0.0420
 66T  C15   C  CR5   0   0.272   -2.7063   0.4722   0.3940
 66T  C16   C  CH2   0  -0.495   -4.1102   0.0731   0.0711
 66T  C17   C  CH2   0  -0.513   -5.1685   0.7672   0.9290
 66T  C18   C  CR6   0   0.164   -6.5556   0.3390   0.5355
 66T  C19   C  CR16  0  -0.433   -7.0494  -0.8883   0.9633
 66T  C20   C  CR6   0   0.432   -8.3168  -1.3056   0.5675
 66T  C21   C  CR16  0  -0.549   -9.1064  -0.4988  -0.2527
 66T  C22   C  CR6   0   0.433   -8.6035   0.7314  -0.6729
 66T  C23   C  CR16  0  -0.444   -7.3320   1.1481  -0.2832
 66T  C24   C  CH3   0  -0.439  -10.5874   1.2215  -1.8886
 66T  C25   C  CH3   0  -0.439   -9.9921  -2.9908   0.6546
 66T  H1    H  HCH1  0   0.202    9.3677   1.2213  -1.1915
 66T  H4    H  HCH1  0   0.203    9.4325  -1.1410  -1.6113
 66T  HN4   H  HNR5  0   0.417   -0.6464   2.3128   1.7113
 66T  H     H  HCH3  0   0.237   11.1344   2.2644   0.2417
 66T  HA    H  HCH3  0   0.231    9.6066   3.1309   0.3446
 66T  HB    H  HCH3  0   0.224   10.1040   2.0584   1.6605
 66T  H2    H  HCH2  0   0.250    7.4462   1.8352   0.0452
 66T  H2A   H  HCH2  0   0.217    7.9331   0.9144   1.4731
 66T  H3    H  HCH2  0   0.219    8.0314  -1.8001   1.0056
 66T  H3A   H  HCH2  0   0.255    7.5611  -2.2584  -0.6299
 66T  HN1   H  HNH1  0   0.348   11.0504  -0.1433  -0.0954
 66T  H5    H  HCH3  0   0.224   10.2499  -2.8517   0.7930
 66T  H5A   H  HCH3  0   0.232    9.7788  -3.4488  -0.8035
 66T  H5B   H  HCH3  0   0.237   11.2624  -2.5191  -0.6155
 66T  H7    H  HCR6  0   0.270    5.7022  -2.2479  -1.0318
 66T  H8    H  HCR6  0   0.258    3.3120  -2.2861  -1.0305
 66T  H10   H  HCR6  0   0.248    3.2457   1.6388   0.7126
 66T  H11   H  HCR6  0   0.275    5.6007   1.6843   0.7444
 66T  HN2   H  HNH1  0   0.424    1.3690   1.2214   0.9614
 66T  H14   H  HCR5  0   0.264   -1.4532  -1.0520  -0.6533
 66T  H16   H  HCH2  0   0.252   -4.3067   0.2828  -0.9852
 66T  H16A  H  HCH2  0   0.250   -4.2038  -1.0110   0.1777
 66T  H17   H  HCH2  0   0.244   -4.9929   0.5341   1.9817
 66T  H17A  H  HCH2  0   0.246   -5.0718   1.8491   0.8269
 66T  H19   H  HCR6  0   0.248   -6.4545  -1.5250   1.6080
 66T  H21   H  HCR6  0   0.298  -10.0926  -0.8207  -0.5543
 66T  H23   H  HCR6  0   0.248   -6.9584   2.1078  -0.6205
 66T  H24   H  HCH3  0   0.261  -10.9485   2.0422  -2.5036
 66T  H24A  H  HCH3  0   0.228  -10.5816   0.3088  -2.4902
 66T  H24B  H  HCH3  0   0.228  -11.2727   1.0846  -1.0480
 66T  H25   H  HCH3  0   0.228  -10.7945  -2.3455   1.0220
 66T  H25A  H  HCH3  0   0.228  -10.0933  -3.0969  -0.4287
 66T  H25B  H  HCH3  0   0.261  -10.0967  -3.9715   1.1124

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
 66T  C    C1    single    1.518  0.020  1.518
 66T  C    H     single    0.970  0.020  1.090
 66T  C    HA    single    0.970  0.020  1.090
 66T  C    HB    single    0.970  0.020  1.090
 66T  N    C2    single    1.452  0.020  1.452
 66T  N    C3    single    1.456  0.020  1.456
 66T  N    C6    single    1.375  0.020  1.375
 66T  O    C12   double    1.220  0.020  1.220
 66T  C1   N1    single    1.450  0.020  1.450
 66T  C1   C2    single    1.522  0.020  1.522
 66T  C1   H1    single    0.970  0.020  1.090
 66T  N1   C4    single    1.450  0.020  1.450
 66T  N1   HN1   single    0.890  0.020  1.040
 66T  O1   C22   single    1.347  0.020  1.347
 66T  O1   C24   single    1.413  0.020  1.413
 66T  C2   H2    single    0.970  0.020  1.090
 66T  C2   H2A   single    0.970  0.020  1.090
 66T  N2   C12   single    1.364  0.020  1.364
 66T  N2   C13   single    1.380  0.020  1.380
 66T  N2   HN2   single    0.860  0.020  1.020
 66T  O2   C20   single    1.347  0.020  1.347
 66T  O2   C25   single    1.413  0.020  1.413
 66T  C3   C4    single    1.520  0.020  1.520
 66T  C3   H3    single    0.970  0.020  1.090
 66T  C3   H3A   single    0.970  0.020  1.090
 66T  N3   N4    aromatic  1.337  0.020  1.337
 66T  N3   C15   aromatic  1.317  0.020  1.317
 66T  C4   C5    single    1.518  0.020  1.518
 66T  C4   H4    single    0.970  0.020  1.090
 66T  N4   C13   aromatic  1.347  0.020  1.347
 66T  N4   HN4   single    0.860  0.020  1.020
 66T  C5   H5    single    0.970  0.020  1.090
 66T  C5   H5A   single    0.970  0.020  1.090
 66T  C5   H5B   single    0.970  0.020  1.090
 66T  C6   C7    aromatic  1.410  0.020  1.410
 66T  C6   C11   aromatic  1.408  0.020  1.408
 66T  C7   C8    aromatic  1.376  0.020  1.376
 66T  C7   H7    single    0.930  0.020  1.080
 66T  C8   C9    aromatic  1.397  0.020  1.397
 66T  C8   H8    single    0.930  0.020  1.080
 66T  C9   C10   aromatic  1.394  0.020  1.394
 66T  C9   C12   single    1.480  0.020  1.480
 66T  C10  C11   aromatic  1.381  0.020  1.381
 66T  C10  H10   single    0.930  0.020  1.080
 66T  C11  H11   single    0.930  0.020  1.080
 66T  C13  C14   aromatic  1.380  0.020  1.380
 66T  C14  C15   aromatic  1.412  0.020  1.412
 66T  C14  H14   single    0.930  0.020  1.080
 66T  C15  C16   single    1.495  0.020  1.495
 66T  C16  C17   single    1.529  0.020  1.529
 66T  C16  H16   single    0.970  0.020  1.090
 66T  C16  H16A  single    0.970  0.020  1.090
 66T  C17  C18   single    1.504  0.020  1.504
 66T  C17  H17   single    0.970  0.020  1.090
 66T  C17  H17A  single    0.970  0.020  1.090
 66T  C18  C19   aromatic  1.390  0.020  1.390
 66T  C18  C23   aromatic  1.388  0.020  1.388
 66T  C19  C20   aromatic  1.392  0.020  1.392
 66T  C19  H19   single    0.930  0.020  1.080
 66T  C20  C21   aromatic  1.395  0.020  1.395
 66T  C21  C22   aromatic  1.394  0.020  1.394
 66T  C21  H21   single    0.930  0.020  1.080
 66T  C22  C23   aromatic  1.394  0.020  1.394
 66T  C23  H23   single    0.930  0.020  1.080
 66T  C24  H24   single    0.970  0.020  1.090
 66T  C24  H24A  single    0.970  0.020  1.090
 66T  C24  H24B  single    0.970  0.020  1.090
 66T  C25  H25   single    0.970  0.020  1.090
 66T  C25  H25A  single    0.970  0.020  1.090
 66T  C25  H25B  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
 66T  HB    C    HA    108.37  3.000
 66T  HB    C    H     108.00  3.000
 66T  HA    C    H     107.52  3.000
 66T  HB    C    C1    111.04  3.000
 66T  HA    C    C1    110.96  3.000
 66T  H     C    C1    110.82  3.000
 66T  C6    N    C3    119.14  3.000
 66T  C6    N    C2    118.90  3.000
 66T  C3    N    C2    113.87  3.000
 66T  H1    C1   C2    107.20  3.000
 66T  H1    C1   N1    111.17  3.000
 66T  C2    C1   N1    109.18  3.000
 66T  H1    C1   C     108.60  3.000
 66T  C2    C1   C     110.16  3.000
 66T  N1    C1   C     110.48  3.000
 66T  HN1   N1   C4    109.37  3.000
 66T  HN1   N1   C1    109.28  3.000
 66T  C4    N1   C1    110.99  3.000
 66T  C24   O1   C22   118.94  3.000
 66T  H2A   C2   H2    107.64  3.000
 66T  H2A   C2   C1    109.56  3.000
 66T  H2    C2   C1    107.20  3.000
 66T  H2A   C2   N     111.06  3.000
 66T  H2    C2   N     109.32  3.000
 66T  C1    C2   N     111.90  3.000
 66T  HN2   N2   C13   116.09  3.000
 66T  HN2   N2   C12   119.04  3.000
 66T  C13   N2   C12   124.86  3.000
 66T  C25   O2   C20   118.92  3.000
 66T  H3A   C3   H3    107.42  3.000
 66T  H3A   C3   C4    107.67  3.000
 66T  H3    C3   C4    109.05  3.000
 66T  H3A   C3   N     110.27  3.000
 66T  H3    C3   N     110.21  3.000
 66T  C4    C3   N     112.08  3.000
 66T  C15   N3   N4    105.16  3.000
 66T  H4    C4   C5    108.65  3.000
 66T  H4    C4   C3    107.57  3.000
 66T  C5    C4   C3    110.20  3.000
 66T  H4    C4   N1    111.32  3.000
 66T  C5    C4   N1    110.41  3.000
 66T  C3    C4   N1    108.65  3.000
 66T  HN4   N4   C13   127.43  3.000
 66T  HN4   N4   N3    119.79  3.000
 66T  C13   N4   N3    112.78  3.000
 66T  H5B   C5   H5A   107.65  3.000
 66T  H5B   C5   H5    108.06  3.000
 66T  H5A   C5   H5    108.31  3.000
 66T  H5B   C5   C4    110.77  3.000
 66T  H5A   C5   C4    111.01  3.000
 66T  H5    C5   C4    110.92  3.000
 66T  C11   C6   C7    116.32  3.000
 66T  C11   C6   N     122.03  3.000
 66T  C7    C6   N     121.64  3.000
 66T  H7    C7   C8    117.55  3.000
 66T  H7    C7   C6    120.96  3.000
 66T  C8    C7   C6    121.48  3.000
 66T  H8    C8   C9    119.63  3.000
 66T  H8    C8   C7    118.41  3.000
 66T  C9    C8   C7    121.95  3.000
 66T  C12   C9   C10   125.02  3.000
 66T  C12   C9   C8    118.08  3.000
 66T  C10   C9   C8    116.90  3.000
 66T  H10   C10  C11   116.25  3.000
 66T  H10   C10  C9    121.94  3.000
 66T  C11   C10  C9    121.81  3.000
 66T  H11   C11  C10   117.32  3.000
 66T  H11   C11  C6    121.14  3.000
 66T  C10   C11  C6    121.53  3.000
 66T  C9    C12  N2    116.49  3.000
 66T  C9    C12  O     122.06  3.000
 66T  N2    C12  O     121.44  3.000
 66T  C14   C13  N4    106.38  3.000
 66T  C14   C13  N2    134.02  3.000
 66T  N4    C13  N2    119.60  3.000
 66T  H14   C14  C15   127.43  3.000
 66T  H14   C14  C13   128.35  3.000
 66T  C15   C14  C13   104.22  3.000
 66T  C16   C15  C14   126.53  3.000
 66T  C16   C15  N3    122.02  3.000
 66T  C14   C15  N3    111.45  3.000
 66T  H16A  C16  H16   105.58  3.000
 66T  H16A  C16  C17   109.64  3.000
 66T  H16   C16  C17   109.28  3.000
 66T  H16A  C16  C15   108.91  3.000
 66T  H16   C16  C15   109.02  3.000
 66T  C17   C16  C15   114.06  3.000
 66T  H17A  C17  H17   106.71  3.000
 66T  H17A  C17  C18   109.85  3.000
 66T  H17   C17  C18   109.85  3.000
 66T  H17A  C17  C16   109.65  3.000
 66T  H17   C17  C16   109.43  3.000
 66T  C18   C17  C16   111.24  3.000
 66T  C23   C18  C19   119.82  3.000
 66T  C23   C18  C17   120.27  3.000
 66T  C19   C18  C17   119.89  3.000
 66T  H19   C19  C20   119.52  3.000
 66T  H19   C19  C18   120.44  3.000
 66T  C20   C19  C18   120.04  3.000
 66T  C21   C20  C19   120.60  3.000
 66T  C21   C20  O2    123.21  3.000
 66T  C19   C20  O2    116.19  3.000
 66T  H21   C21  C22   120.54  3.000
 66T  H21   C21  C20   120.55  3.000
 66T  C22   C21  C20   118.91  3.000
 66T  C23   C22  C21   120.58  3.000
 66T  C23   C22  O1    116.08  3.000
 66T  C21   C22  O1    123.34  3.000
 66T  H23   C23  C22   119.49  3.000
 66T  H23   C23  C18   120.45  3.000
 66T  C22   C23  C18   120.06  3.000
 66T  H24B  C24  H24A  108.78  3.000
 66T  H24B  C24  H24   108.74  3.000
 66T  H24A  C24  H24   108.71  3.000
 66T  H24B  C24  O1    112.02  3.000
 66T  H24A  C24  O1    112.00  3.000
 66T  H24   C24  O1    106.49  3.000
 66T  H25B  C25  H25A  108.71  3.000
 66T  H25B  C25  H25   108.68  3.000
 66T  H25A  C25  H25   108.81  3.000
 66T  H25B  C25  O2    106.52  3.000
 66T  H25A  C25  O2    112.01  3.000
 66T  H25   C25  O2    112.00  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
 66T  CONST_01  C14  C13  N4   N3      0.00   0.0  0
 66T  CONST_02  C13  C14  C15  N3      0.00   0.0  0
 66T  CONST_03  C14  C15  N3   N4      0.00   0.0  0
 66T  CONST_04  C15  C14  C13  N4      0.00   0.0  0
 66T  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 66T  CONST_06  C9   C10  C11  C6      0.00   0.0  0
 66T  CONST_07  C10  C11  C6   C7      0.00   0.0  0
 66T  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 66T  CONST_09  C11  C6   C7   C8      0.00   0.0  0
 66T  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 66T  CONST_11  C15  N3   N4   C13     0.00   0.0  0
 66T  CONST_12  C21  C20  C19  C18     0.00   0.0  0
 66T  CONST_13  C21  C22  C23  C18     0.00   0.0  0
 66T  CONST_14  C22  C23  C18  C19     0.00   0.0  0
 66T  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 66T  CONST_16  C23  C18  C19  C20     0.00   0.0  0
 66T  CONST_17  C23  C22  C21  C20     0.00   0.0  0
 66T  CONST_18  C8   C7   C6   N     180.00   0.0  0
 66T  CONST_19  C10  C11  C6   N     180.00   0.0  0
 66T  CONST_20  C20  C21  C22  O1    180.00   0.0  0
 66T  CONST_21  C18  C23  C22  O1    180.00   0.0  0
 66T  CONST_22  N3   N4   C13  N2    180.00   0.0  0
 66T  CONST_23  C15  C14  C13  N2    180.00   0.0  0
 66T  CONST_24  C18  C19  C20  O2    180.00   0.0  0
 66T  CONST_25  C22  C21  C20  O2    180.00   0.0  0
 66T  CONST_26  C16  C15  N3   N4    180.00   0.0  0
 66T  CONST_27  C12  C9   C8   C7    180.00   0.0  0
 66T  CONST_28  C12  C9   C10  C11   180.00   0.0  0
 66T  CONST_29  C16  C15  C14  C13   180.00   0.0  0
 66T  CONST_30  C20  C19  C18  C17   180.00   0.0  0
 66T  CONST_31  C22  C23  C18  C17   180.00   0.0  0
 66T  CONST_32  H7   C7   C6   N       0.00   0.0  0
 66T  CONST_33  H11  C11  C6   N       0.00   0.0  0
 66T  CONST_34  H14  C14  C15  N3    180.00   0.0  0
 66T  CONST_35  H8   C8   C7   C6    180.00   0.0  0
 66T  CONST_36  H10  C10  C11  C6    180.00   0.0  0
 66T  CONST_37  HN4  N4   C13  C14   180.00   0.0  0
 66T  CONST_38  H23  C23  C18  C19   180.00   0.0  0
 66T  CONST_39  H21  C21  C20  C19   180.00   0.0  0
 66T  CONST_40  H19  C19  C20  C21   180.00   0.0  0
 66T  CONST_41  C13  N2   C12  C9    180.00   0.0  0
 66T  CONST_42  C12  N2   C13  N4    180.00   0.0  0
 66T  CONST_43  C14  C13  N2   C12     0.00   0.0  0
 66T  CONST_44  HN2  N2   C13  N4      0.00   0.0  0
 66T  CONST_45  C13  N2   C12  O       0.00   0.0  0
 66T  Var_01    C3   N    C2   C1     49.08  30.0  1
 66T  Var_02    C4   C3   N    C2    -49.65  30.0  1
 66T  Var_03    C7   C6   N    C2   -178.02  30.0  2
 66T  Var_04    C8   C9   C12  O      -8.69  30.0  2
 66T  Var_05    C17  C16  C15  N3    -13.94  30.0  2
 66T  Var_06    C18  C17  C16  C15   178.99  30.0  3
 66T  Var_07    C19  C18  C17  C16    78.38  30.0  2
 66T  Var_08    H25  C25  O2   C20   -62.25  30.0  3
 66T  Var_09    H24  C24  O1   C22   179.95  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
 66T  chir_01  C1  C   N1  C2  negativ
 66T  chir_02  C4  N1  C3  C5  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
 66T  plan-1  N2   0.020
 66T  plan-1  N3   0.020
 66T  plan-1  N4   0.020
 66T  plan-1  C13  0.020
 66T  plan-1  C14  0.020
 66T  plan-1  C15  0.020
 66T  plan-1  C16  0.020
 66T  plan-1  HN4  0.020
 66T  plan-1  H14  0.020
 66T  plan-2  N    0.020
 66T  plan-2  C6   0.020
 66T  plan-2  C7   0.020
 66T  plan-2  C8   0.020
 66T  plan-2  C9   0.020
 66T  plan-2  C10  0.020
 66T  plan-2  C11  0.020
 66T  plan-2  C12  0.020
 66T  plan-2  H7   0.020
 66T  plan-2  H8   0.020
 66T  plan-2  H10  0.020
 66T  plan-2  H11  0.020
 66T  plan-3  O1   0.020
 66T  plan-3  O2   0.020
 66T  plan-3  C17  0.020
 66T  plan-3  C18  0.020
 66T  plan-3  C19  0.020
 66T  plan-3  C20  0.020
 66T  plan-3  C21  0.020
 66T  plan-3  C22  0.020
 66T  plan-3  C23  0.020
 66T  plan-3  H19  0.020
 66T  plan-3  H21  0.020
 66T  plan-3  H23  0.020
 66T  plan-4  O    0.020
 66T  plan-4  N2   0.020
 66T  plan-4  C9   0.020
 66T  plan-4  C12  0.020
 66T  plan-4  C13  0.020
 66T  plan-4  HN2  0.020

