# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 02:58:55 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cncc(c1)c2ccc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
#
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
 YD3  YD3  8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one  ligand  70  36  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YD3
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
 YD3  O3    O  O     0  -0.484   0.3798   2.4082   2.4257
 YD3  C22   C  CR6   0   0.516  -0.5387   1.8386   1.8460
 YD3  N3    N  NR16  0  -0.755  -0.3932   0.5581   1.3919
 YD3  C23   C  CR6   0  -0.116  -1.8330   2.4507   1.5667
 YD3  C24   C  CH3   0  -0.711  -2.0464   3.8457   2.0524
 YD3  C25   C  CR16  0  -0.220  -2.7565   1.7637   0.8593
 YD3  C26   C  CR66  0   0.022  -2.5426   0.4306   0.3728
 YD3  C6    C  CR6   0   0.022  -3.4707  -0.2654  -0.4364
 YD3  C4    C  CR6   0  -0.052  -4.8143   0.2720  -0.7236
 YD3  C3    C  CR16  0  -0.108  -5.6954   0.6006   0.3081
 YD3  N     N  N     0  -0.391  -6.9227   1.0503   0.1048
 YD3  C2    C  CR16  0  -0.109  -7.3394   1.1937  -1.1482
 YD3  C5    C  CR16  0  -0.219  -5.2765   0.4237  -2.0255
 YD3  C1    C  CR6   0   0.020  -6.5639   0.8937  -2.2626
 YD3  C     C  CH3   0  -0.725  -7.0860   1.0849  -3.6534
 YD3  C21   C  CR66  0   0.299  -1.3112  -0.1596   0.6670
 YD3  C9    C  CR6   0   0.344  -0.9719  -1.4557   0.2114
 YD3  C8    C  CR16  0  -0.342  -1.8717  -2.0785  -0.6377
 YD3  C7    C  CR16  0  -0.314  -3.0947  -1.4870  -0.9573
 YD3  N1    N  NH1   0  -0.715   0.2580  -1.9719   0.5859
 YD3  C10   C  CH1   0  -0.138   0.7924  -3.1831  -0.0026
 YD3  C14   C  CH1   0   0.096   2.3175  -3.1736   0.1076
 YD3  C13   C  CH2   0  -0.319   2.8973  -4.4738  -0.4480
 YD3  N2    N  NH1   0  -0.600   2.3434  -5.6057   0.2643
 YD3  C12   C  CH2   0  -0.295   0.9105  -5.7032   0.0663
 YD3  C11   C  CH2   0  -0.446   0.2394  -4.4626   0.6330
 YD3  O     O  O2    0  -0.495   2.8076  -2.0571  -0.5888
 YD3  C15   C  CH2   0  -0.116   4.0602  -1.5745  -0.1714
 YD3  C16   C  CH1   0  -0.281   4.1682  -0.0918  -0.5000
 YD3  C20   C  CH2   0  -0.454   5.5518   0.4105  -0.0845
 YD3  C19   C  CH2   0  -0.614   5.7866   1.8756  -0.4293
 YD3  S     S  S     0   1.215   4.5946   2.9186   0.3981
 YD3  O1    O  OS    0  -0.686   4.6874   4.2852  -0.1175
 YD3  O2    O  OS    0  -0.690   4.7336   2.7172   1.8432
 YD3  C18   C  CH2   0  -0.617   3.0580   2.1803  -0.1328
 YD3  C17   C  CH2   0  -0.460   3.0350   0.6884   0.1681
 YD3  H3    H  HNR6  0   0.409   0.5202   0.1471   1.5303
 YD3  H241  H  HCH3  0   0.248  -1.9234   3.9118   3.1346
 YD3  H242  H  HCH3  0   0.248  -1.3245   4.5346   1.6103
 YD3  H243  H  HCH3  0   0.246  -3.0461   4.1976   1.8036
 YD3  H25   H  HCR6  0   0.269  -3.6961   2.2488   0.6259
 YD3  H7    H  HCR6  0   0.256  -3.7818  -2.0315  -1.5923
 YD3  HA    H  HCR6  0   0.262  -5.3881   0.4774   1.3422
 YD3  H5    H  HCR6  0   0.260  -4.6250   0.1854  -2.8592
 YD3  H2    H  HCR6  0   0.256  -8.3507   1.5667  -1.2802
 YD3  HC1   H  HCH3  0   0.253  -6.5211   1.8550  -4.1806
 YD3  HC2   H  HCH3  0   0.252  -7.0037   0.1679  -4.2377
 YD3  HC3   H  HCH3  0   0.248  -8.1327   1.3852  -3.6474
 YD3  H8    H  HCR6  0   0.274  -1.6529  -3.0553  -1.0456
 YD3  H1    H  HNH1  0   0.377   0.4282  -1.9298   1.5831
 YD3  H10   H  HCH1  0   0.245   0.5419  -3.1734  -1.0694
 YD3  H14   H  HCH1  0   0.205   2.5869  -3.1063   1.1749
 YD3  H111  H  HCH2  0   0.227   0.4066  -4.4239   1.7143
 YD3  H112  H  HCH2  0   0.245  -0.8400  -4.5232   0.4824
 YD3  H131  H  HCH2  0   0.195   2.6966  -4.5045  -1.5327
 YD3  H132  H  HCH2  0   0.241   3.9831  -4.4751  -0.3235
 YD3  HB    H  HNH1  0   0.358   2.7966  -6.4560  -0.0424
 YD3  H121  H  HCH2  0   0.194   0.6371  -5.8094  -0.9969
 YD3  H122  H  HCH2  0   0.239   0.5375  -6.5917   0.5787
 YD3  H151  H  HCH2  0   0.200   4.1855  -1.7097   0.9129
 YD3  H152  H  HCH2  0   0.218   4.8814  -2.1190  -0.6572
 YD3  H16   H  HCH1  0   0.243   4.0774   0.0306  -1.5868
 YD3  H201  H  HCH2  0   0.250   5.7038   0.2589   0.9874
 YD3  H202  H  HCH2  0   0.271   6.3240  -0.1714  -0.5925
 YD3  H171  H  HCH2  0   0.270   2.0810   0.2988  -0.1859
 YD3  H172  H  HCH2  0   0.241   3.0609   0.5327   1.2509
 YD3  H191  H  HCH2  0   0.320   6.7706   2.2216  -0.1074
 YD3  H192  H  HCH2  0   0.299   5.6863   2.0642  -1.4997
 YD3  H181  H  HCH2  0   0.317   2.2647   2.7134   0.3951
 YD3  H182  H  HCH2  0   0.298   2.9635   2.3822  -1.2015

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
 YD3  O3   C22   double    1.226  0.020  1.226
 YD3  C22  N3    single    1.366  0.020  1.366
 YD3  C22  C23   single    1.459  0.020  1.459
 YD3  N3   C21   single    1.372  0.020  1.372
 YD3  C23  C24   single    1.492  0.020  1.492
 YD3  C23  C25   double    1.351  0.020  1.351
 YD3  C25  C26   single    1.435  0.020  1.435
 YD3  C26  C6    aromatic  1.414  0.020  1.414
 YD3  C26  C21   aromatic  1.397  0.020  1.397
 YD3  C6   C4    single    1.475  0.020  1.475
 YD3  C6   C7    aromatic  1.380  0.020  1.380
 YD3  C4   C3    aromatic  1.396  0.020  1.396
 YD3  C4   C5    aromatic  1.390  0.020  1.390
 YD3  C3   N     aromatic  1.323  0.020  1.323
 YD3  N    C2    aromatic  1.328  0.020  1.328
 YD3  C2   C1    aromatic  1.390  0.020  1.390
 YD3  C5   C1    aromatic  1.391  0.020  1.391
 YD3  C1   C     single    1.498  0.020  1.498
 YD3  C21  C9    aromatic  1.415  0.020  1.415
 YD3  C9   C8    aromatic  1.385  0.020  1.385
 YD3  C9   N1    single    1.385  0.020  1.385
 YD3  C8   C7    aromatic  1.396  0.020  1.396
 YD3  N1   C10   single    1.449  0.020  1.449
 YD3  C10  C14   single    1.529  0.020  1.529
 YD3  C10  C11   single    1.532  0.020  1.532
 YD3  C14  C13   single    1.528  0.020  1.528
 YD3  C14  O     single    1.404  0.020  1.404
 YD3  C13  N2    single    1.448  0.020  1.448
 YD3  N2   C12   single    1.450  0.020  1.450
 YD3  C12  C11   single    1.520  0.020  1.520
 YD3  O    C15   single    1.406  0.020  1.406
 YD3  C15  C16   single    1.523  0.020  1.523
 YD3  C16  C20   single    1.530  0.020  1.530
 YD3  C16  C17   single    1.529  0.020  1.529
 YD3  C20  C19   single    1.523  0.020  1.523
 YD3  C19  S     single    1.787  0.020  1.787
 YD3  S    O1    double    1.464  0.020  1.464
 YD3  S    O2    double    1.466  0.020  1.466
 YD3  S    C18   single    1.785  0.020  1.785
 YD3  C18  C17   single    1.522  0.020  1.522
 YD3  N3   H3    single    0.860  0.020  1.020
 YD3  C24  H241  single    0.970  0.020  1.090
 YD3  C24  H242  single    0.970  0.020  1.090
 YD3  C24  H243  single    0.970  0.020  1.090
 YD3  C25  H25   single    0.930  0.020  1.080
 YD3  C7   H7    single    0.930  0.020  1.080
 YD3  C3   HA    single    0.930  0.020  1.080
 YD3  C5   H5    single    0.930  0.020  1.080
 YD3  C2   H2    single    0.930  0.020  1.080
 YD3  C    HC1   single    0.970  0.020  1.090
 YD3  C    HC2   single    0.970  0.020  1.090
 YD3  C    HC3   single    0.970  0.020  1.090
 YD3  C8   H8    single    0.930  0.020  1.080
 YD3  N1   H1    single    0.890  0.020  1.040
 YD3  C10  H10   single    0.970  0.020  1.090
 YD3  C14  H14   single    0.970  0.020  1.090
 YD3  C11  H111  single    0.970  0.020  1.090
 YD3  C11  H112  single    0.970  0.020  1.090
 YD3  C13  H131  single    0.970  0.020  1.090
 YD3  C13  H132  single    0.970  0.020  1.090
 YD3  N2   HB    single    0.890  0.020  1.040
 YD3  C12  H121  single    0.970  0.020  1.090
 YD3  C12  H122  single    0.970  0.020  1.090
 YD3  C15  H151  single    0.970  0.020  1.090
 YD3  C15  H152  single    0.970  0.020  1.090
 YD3  C16  H16   single    0.970  0.020  1.090
 YD3  C20  H201  single    0.970  0.020  1.090
 YD3  C20  H202  single    0.970  0.020  1.090
 YD3  C17  H171  single    0.970  0.020  1.090
 YD3  C17  H172  single    0.970  0.020  1.090
 YD3  C19  H191  single    0.970  0.020  1.090
 YD3  C19  H192  single    0.970  0.020  1.090
 YD3  C18  H181  single    0.970  0.020  1.090
 YD3  C18  H182  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
 YD3  C23   C22  N3    115.09  3.000
 YD3  C23   C22  O3    124.07  3.000
 YD3  N3    C22  O3    120.83  3.000
 YD3  H3    N3   C21   117.65  3.000
 YD3  H3    N3   C22   115.57  3.000
 YD3  C21   N3   C22   126.47  3.000
 YD3  C25   C23  C24   123.23  3.000
 YD3  C25   C23  C22   119.56  3.000
 YD3  C24   C23  C22   117.17  3.000
 YD3  H243  C24  H242  108.11  3.000
 YD3  H243  C24  H241  108.09  3.000
 YD3  H242  C24  H241  106.80  3.000
 YD3  H243  C24  C23   111.04  3.000
 YD3  H242  C24  C23   111.32  3.000
 YD3  H241  C24  C23   111.30  3.000
 YD3  H25   C25  C26   118.19  3.000
 YD3  H25   C25  C23   118.57  3.000
 YD3  C26   C25  C23   123.23  3.000
 YD3  C21   C26  C6    119.41  3.000
 YD3  C21   C26  C25   116.90  3.000
 YD3  C6    C26  C25   123.59  3.000
 YD3  C7    C6   C4    119.80  3.000
 YD3  C7    C6   C26   118.21  3.000
 YD3  C4    C6   C26   121.99  3.000
 YD3  C5    C4   C3    117.17  3.000
 YD3  C5    C4   C6    121.67  3.000
 YD3  C3    C4   C6    121.11  3.000
 YD3  HA    C3   N     116.58  3.000
 YD3  HA    C3   C4    119.91  3.000
 YD3  N     C3   C4    123.51  3.000
 YD3  C2    N    C3    118.22  3.000
 YD3  H2    C2   C1    119.74  3.000
 YD3  H2    C2   N     116.35  3.000
 YD3  C1    C2   N     123.90  3.000
 YD3  H5    C5   C1    119.95  3.000
 YD3  H5    C5   C4    119.76  3.000
 YD3  C1    C5   C4    120.29  3.000
 YD3  C     C1   C5    121.60  3.000
 YD3  C     C1   C2    121.49  3.000
 YD3  C5    C1   C2    116.90  3.000
 YD3  HC3   C    HC2   107.90  3.000
 YD3  HC3   C    HC1   107.80  3.000
 YD3  HC2   C    HC1   107.20  3.000
 YD3  HC3   C    C1    111.41  3.000
 YD3  HC2   C    C1    111.34  3.000
 YD3  HC1   C    C1    111.00  3.000
 YD3  C9    C21  C26   122.04  3.000
 YD3  C9    C21  N3    119.26  3.000
 YD3  C26   C21  N3    118.68  3.000
 YD3  N1    C9   C8    125.09  3.000
 YD3  N1    C9   C21   117.84  3.000
 YD3  C8    C9   C21   116.97  3.000
 YD3  H8    C8   C7    118.29  3.000
 YD3  H8    C8   C9    120.41  3.000
 YD3  C7    C8   C9    121.27  3.000
 YD3  H7    C7   C8    118.52  3.000
 YD3  H7    C7   C6    119.58  3.000
 YD3  C8    C7   C6    121.83  3.000
 YD3  H1    N1   C10   111.89  3.000
 YD3  H1    N1   C9    113.58  3.000
 YD3  C10   N1   C9    121.95  3.000
 YD3  H10   C10  C11   109.19  3.000
 YD3  H10   C10  C14   107.34  3.000
 YD3  C11   C10  C14   109.59  3.000
 YD3  H10   C10  N1    107.68  3.000
 YD3  C11   C10  N1    113.36  3.000
 YD3  C14   C10  N1    109.48  3.000
 YD3  H14   C14  O     110.25  3.000
 YD3  H14   C14  C13   108.12  3.000
 YD3  O     C14  C13   111.34  3.000
 YD3  H14   C14  C10   108.29  3.000
 YD3  O     C14  C10   108.50  3.000
 YD3  C13   C14  C10   110.30  3.000
 YD3  H132  C13  H131  107.01  3.000
 YD3  H132  C13  N2    108.86  3.000
 YD3  H131  C13  N2    113.10  3.000
 YD3  H132  C13  C14   109.66  3.000
 YD3  H131  C13  C14   108.18  3.000
 YD3  N2    C13  C14   109.95  3.000
 YD3  HB    N2   C12   110.19  3.000
 YD3  HB    N2   C13   109.68  3.000
 YD3  C12   N2   C13   111.32  3.000
 YD3  H122  C12  H121  106.83  3.000
 YD3  H122  C12  C11   109.79  3.000
 YD3  H121  C12  C11   109.18  3.000
 YD3  H122  C12  N2    109.17  3.000
 YD3  H121  C12  N2    112.52  3.000
 YD3  C11   C12  N2    109.30  3.000
 YD3  H112  C11  H111  106.81  3.000
 YD3  H112  C11  C12   109.87  3.000
 YD3  H111  C11  C12   109.25  3.000
 YD3  H112  C11  C10   110.25  3.000
 YD3  H111  C11  C10   108.97  3.000
 YD3  C12   C11  C10   111.57  3.000
 YD3  C15   O    C14   115.89  3.000
 YD3  H152  C15  H151  106.86  3.000
 YD3  H152  C15  C16   109.52  3.000
 YD3  H151  C15  C16   108.93  3.000
 YD3  H152  C15  O     111.39  3.000
 YD3  H151  C15  O     110.61  3.000
 YD3  C16   C15  O     109.47  3.000
 YD3  H16   C16  C17   108.33  3.000
 YD3  H16   C16  C20   107.89  3.000
 YD3  C17   C16  C20   112.58  3.000
 YD3  H16   C16  C15   108.45  3.000
 YD3  C17   C16  C15   110.48  3.000
 YD3  C20   C16  C15   108.98  3.000
 YD3  H202  C20  H201  106.49  3.000
 YD3  H202  C20  C19   107.35  3.000
 YD3  H201  C20  C19   109.50  3.000
 YD3  H202  C20  C16   109.77  3.000
 YD3  H201  C20  C16   110.28  3.000
 YD3  C19   C20  C16   113.19  3.000
 YD3  H192  C19  H191  108.50  3.000
 YD3  H192  C19  S     106.97  3.000
 YD3  H191  C19  S     106.25  3.000
 YD3  H192  C19  C20   111.96  3.000
 YD3  H191  C19  C20   112.15  3.000
 YD3  S     C19  C20   110.72  3.000
 YD3  C18   S    O2    108.54  3.000
 YD3  C18   S    O1    109.63  3.000
 YD3  O2    S    O1    118.01  3.000
 YD3  C18   S    C19   101.25  3.000
 YD3  O2    S    C19   108.24  3.000
 YD3  O1    S    C19   109.85  3.000
 YD3  H182  C18  H181  108.66  3.000
 YD3  H182  C18  C17   111.94  3.000
 YD3  H181  C18  C17   111.84  3.000
 YD3  H182  C18  S     106.81  3.000
 YD3  H181  C18  S     106.23  3.000
 YD3  C17   C18  S     111.07  3.000
 YD3  H172  C17  H171  106.94  3.000
 YD3  H172  C17  C18   109.56  3.000
 YD3  H171  C17  C18   107.43  3.000
 YD3  H172  C17  C16   110.00  3.000
 YD3  H171  C17  C16   108.92  3.000
 YD3  C18   C17  C16   113.73  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
 YD3  CONST_03  C8    C7   C6   C26     0.00   0.0  0
 YD3  CONST_04  C8    C9   C21  C26     0.00   0.0  0
 YD3  CONST_05  C9    C21  C26  C6      0.00   0.0  0
 YD3  CONST_06  N     C3   C4   C6    180.00   0.0  0
 YD3  CONST_07  C1    C5   C4   C6    180.00   0.0  0
 YD3  CONST_08  C9    C8   C7   C6      0.00   0.0  0
 YD3  CONST_09  C21   C26  C6   C4    180.00   0.0  0
 YD3  CONST_10  C8    C7   C6   C4    180.00   0.0  0
 YD3  CONST_11  C2    N    C3   C4      0.00   0.0  0
 YD3  CONST_12  C2    C1   C5   C4      0.00   0.0  0
 YD3  CONST_14  C1    C5   C4   C3      0.00   0.0  0
 YD3  CONST_15  C1    C2   N    C3      0.00   0.0  0
 YD3  CONST_16  C5    C4   C3   N       0.00   0.0  0
 YD3  CONST_17  C5    C1   C2   N       0.00   0.0  0
 YD3  CONST_19  C7    C6   C26  C21     0.00   0.0  0
 YD3  CONST_20  C7    C8   C9   C21     0.00   0.0  0
 YD3  CONST_21  C4    C6   C26  C25     0.00   0.0  0
 YD3  CONST_22  C21   N3   C22  C23     0.00   0.0  0
 YD3  CONST_23  N1    C9   C21  N3      0.00   0.0  0
 YD3  CONST_24  N1    C9   C21  C26   180.00   0.0  0
 YD3  CONST_25  C     C1   C5   C4    180.00   0.0  0
 YD3  CONST_26  C     C1   C2   N     180.00   0.0  0
 YD3  CONST_27  N1    C9   C8   C7    180.00   0.0  0
 YD3  CONST_28  C10   N1   C9   C21   180.00   0.0  0
 YD3  CONST_29  C10   N1   C9   C8      0.00   0.0  0
 YD3  CONST_30  C21   N3   C22  O3    180.00   0.0  0
 YD3  CONST_31  H7    C7   C6   C26   180.00   0.0  0
 YD3  CONST_32  HA    C3   C4   C6      0.00   0.0  0
 YD3  CONST_33  H5    C5   C4   C6      0.00   0.0  0
 YD3  CONST_34  H8    C8   C7   C6    180.00   0.0  0
 YD3  CONST_35  H2    C2   N    C3    180.00   0.0  0
 YD3  CONST_36  H3    N3   C22  C23   180.00   0.0  0
 YD3  Var_01    N2    C12  C11  C10    57.02  30.0  1
 YD3  Var_02    C12   N2   C13  C14    63.39  30.0  1
 YD3  Var_03    C11   C12  N2   C13   -62.50  30.0  1
 YD3  Var_04    S     C19  C20  C16    60.36  30.0  1
 YD3  Var_05    S     C18  C17  C16   -58.89  30.0  1
 YD3  Var_06    C18   S    C19  C20   -54.56  30.0  1
 YD3  Var_07    C17   C18  S    C19    53.80  30.0  1
 YD3  Var_08    C16   C15  O    C14  -153.73  30.0  3
 YD3  Var_09    H241  C24  C23  C22   -58.72  30.0  3
 YD3  Var_10    HC1   C    C1   C2    115.01  30.0  2

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
 YD3  chir_01  C10  N1   C14  C11  negativ
 YD3  chir_02  C14  O    C10  C13  negativ
 YD3  chir_03  C16  C17  C20  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
 YD3  plan-1  C6   0.020
 YD3  plan-1  C4   0.020
 YD3  plan-1  C3   0.020
 YD3  plan-1  N    0.020
 YD3  plan-1  C2   0.020
 YD3  plan-1  C5   0.020
 YD3  plan-1  C1   0.020
 YD3  plan-1  C    0.020
 YD3  plan-1  HA   0.020
 YD3  plan-1  H5   0.020
 YD3  plan-1  H2   0.020
 YD3  plan-2  C9   0.020
 YD3  plan-2  N1   0.020
 YD3  plan-2  C10  0.020
 YD3  plan-2  H1   0.020
 YD3  plan-3  O3   0.020
 YD3  plan-3  C22  0.020
 YD3  plan-3  N3   0.020
 YD3  plan-3  C23  0.020
 YD3  plan-3  C24  0.020
 YD3  plan-3  C25  0.020
 YD3  plan-3  C26  0.020
 YD3  plan-3  C6   0.020
 YD3  plan-3  C4   0.020
 YD3  plan-3  C21  0.020
 YD3  plan-3  C9   0.020
 YD3  plan-3  C8   0.020
 YD3  plan-3  C7   0.020
 YD3  plan-3  N1   0.020
 YD3  plan-3  H3   0.020
 YD3  plan-3  H25  0.020
 YD3  plan-3  H7   0.020
 YD3  plan-3  H8   0.020

