# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 02:14:16 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1CN(C[C@@H]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C(=O)C[C@H](O)Cc4ccc(Cl)cc4
#
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
 YAU  YAU  N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide  ligand  67  38  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YAU
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
 YAU  CL1   CL  CL    0  -0.137  -11.8542  -0.8495   1.4103
 YAU  C26   C   CR6   0  -0.059  -10.3292  -0.6030   0.6184
 YAU  C25   C   CR16  0  -0.196   -9.8854   0.6880   0.3792
 YAU  C24   C   CR16  0  -0.313   -8.6670   0.8721  -0.2578
 YAU  C27   C   CR16  0  -0.198   -9.5764  -1.6995   0.2306
 YAU  C28   C   CR16  0  -0.323   -8.3587  -1.4921  -0.4017
 YAU  C23   C   CR6   0   0.172   -7.8864  -0.2088  -0.6599
 YAU  C22   C   CH2   0  -0.564   -6.5577   0.0172  -1.3190
 YAU  C21   C   CH1   0   0.054   -5.4354   0.2302  -0.2977
 YAU  O3    O   OH1   0  -0.657   -5.3223  -0.8539   0.5944
 YAU  C20   C   CH2   0  -0.629   -4.1165   0.5147  -1.0039
 YAU  C19   C   C     0   0.579   -3.0322   0.9852  -0.0549
 YAU  O2    O   O     0  -0.508   -3.2886   1.4698   1.0410
 YAU  N     N   NR5   0  -0.486   -1.7677   0.8717  -0.4914
 YAU  C2    C   CH2   0  -0.254   -1.3524   0.4088  -1.8101
 YAU  C3    C   CH2   0  -0.218   -0.6472   1.3096   0.3253
 YAU  C4    C   CR15  0  -0.414    0.5729   0.8025  -0.4434
 YAU  C1    C   CR15  0  -0.294    0.1025   0.8606  -1.9030
 YAU  C     C   CH2   0  -0.128    0.9493   0.0200  -2.8309
 YAU  O     O   OH1   0  -0.671    0.4074   0.0993  -4.1296
 YAU  C5    C   CR6   0   0.220    1.8374   1.5628  -0.1563
 YAU  C18   C   CR16  0  -0.372    2.9384   0.9018   0.3693
 YAU  C9    C   CR6   0   0.461    4.1304   1.5711   0.6438
 YAU  C8    C   CR6   0  -0.144    4.1896   2.9398   0.3862
 YAU  CL    CL  CL    0  -0.112    5.6528   3.8135   0.7009
 YAU  C7    C   CR16  0  -0.195    3.0942   3.6198  -0.1219
 YAU  C6    C   CR16  0  -0.343    1.9268   2.9324  -0.3992
 YAU  N1    N   NH1   0  -0.750    5.2372   0.9181   1.1942
 YAU  C10   C   C     0   0.554    5.6959  -0.3122   0.8370
 YAU  O1    O   O     0  -0.444    5.1699  -1.0056  -0.0082
 YAU  C11   C   CH2   0  -0.700    6.9206  -0.7472   1.6244
 YAU  C12   C   CR6   0   0.141    7.6422  -1.8875   0.9735
 YAU  C17   C   CR16  0  -0.284    8.7338  -1.6537   0.1437
 YAU  C16   C   CR16  0  -0.400    9.4017  -2.6994  -0.4792
 YAU  C15   C   CR6   0   0.511    8.9564  -3.9877  -0.2589
 YAU  F     F   F     0  -0.318    9.5954  -5.0091  -0.8543
 YAU  C14   C   CR16  0  -0.403    7.8768  -4.2607   0.5589
 YAU  C13   C   CR16  0  -0.286    7.2248  -3.2002   1.1707
 YAU  H25   H   HCR6  0   0.276  -10.4801   1.5405   0.6788
 YAU  H27   H   HCR6  0   0.277   -9.9310  -2.7042   0.4170
 YAU  H24   H   HCR6  0   0.258   -8.3236   1.8820  -0.4486
 YAU  H28   H   HCR6  0   0.253   -7.7783  -2.3534  -0.7091
 YAU  H221  H   HCH2  0   0.252   -6.3125  -0.8290  -1.9690
 YAU  H222  H   HCH2  0   0.257   -6.6102   0.8980  -1.9638
 YAU  H21   H   HCH1  0   0.240   -5.6973   1.0929   0.3199
 YAU  H3    H   HOH1  0   0.440   -5.1291  -1.6487   0.0856
 YAU  H201  H   HCH2  0   0.267   -3.7951  -0.3741  -1.5553
 YAU  H202  H   HCH2  0   0.281   -4.2606   1.2964  -1.7579
 YAU  H21C  H   HCH2  0   0.241   -1.4315  -0.6818  -1.8878
 YAU  H22C  H   HCH2  0   0.262   -1.9645   0.8450  -2.5993
 YAU  H31C  H   HCH2  0   0.240   -0.6348   2.4001   0.4171
 YAU  H32C  H   HCH2  0   0.258   -0.6997   0.8957   1.3325
 YAU  H1    H   HCR5  0   0.257    0.1256   1.9038  -2.2390
 YAU  H4    H   HCR5  0   0.272    0.7334  -0.2485  -0.1789
 YAU  HC1   H   HCH2  0   0.211    1.9858   0.3814  -2.8027
 YAU  HC2   H   HCH2  0   0.193    0.9610  -1.0148  -2.4613
 YAU  H     H   HOH1  0   0.456    0.9073  -0.4898  -4.7019
 YAU  H18   H   HCR6  0   0.271    2.8636  -0.1541   0.5879
 YAU  H6    H   HCR6  0   0.261    1.0841   3.4787  -0.8043
 YAU  HA    H   HNH1  0   0.407    5.8018   1.4499   1.8396
 YAU  H7    H   HCR6  0   0.282    3.1601   4.6830  -0.3087
 YAU  H111  H   HCH2  0   0.288    7.5937   0.1018   1.7650
 YAU  H112  H   HCH2  0   0.308    6.5771  -1.0309   2.6242
 YAU  H17   H   HCR6  0   0.263    9.0769  -0.6395  -0.0209
 YAU  H13   H   HCR6  0   0.271    6.3808  -3.4057   1.8175
 YAU  H16   H   HCR6  0   0.282   10.2535  -2.5136  -1.1202
 YAU  H14   H   HCR6  0   0.282    7.5499  -5.2801   0.7162

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
 YAU  CL1  C26   single    1.736  0.020  1.736
 YAU  C26  C25   aromatic  1.386  0.020  1.386
 YAU  C26  C27   aromatic  1.386  0.020  1.386
 YAU  C25  C24   aromatic  1.387  0.020  1.387
 YAU  C24  C23   aromatic  1.393  0.020  1.393
 YAU  C27  C28   aromatic  1.388  0.020  1.388
 YAU  C28  C23   aromatic  1.392  0.020  1.392
 YAU  C23  C22   single    1.500  0.020  1.500
 YAU  C22  C21   single    1.532  0.020  1.532
 YAU  C21  O3    single    1.408  0.020  1.408
 YAU  C21  C20   single    1.523  0.020  1.523
 YAU  C20  C19   single    1.516  0.020  1.516
 YAU  C19  O2    double    1.225  0.020  1.225
 YAU  C19  N     single    1.342  0.020  1.342
 YAU  N    C2    single    1.458  0.020  1.458
 YAU  N    C3    single    1.454  0.020  1.454
 YAU  C2   C1    single    1.526  0.020  1.526
 YAU  C3   C4    single    1.529  0.020  1.529
 YAU  C4   C1    single    1.535  0.020  1.535
 YAU  C4   C5    single    1.503  0.020  1.503
 YAU  C1   C     single    1.512  0.020  1.512
 YAU  C    O     single    1.409  0.020  1.409
 YAU  C5   C18   aromatic  1.388  0.020  1.388
 YAU  C5   C6    aromatic  1.394  0.020  1.394
 YAU  C18  C9    aromatic  1.394  0.020  1.394
 YAU  C9   C8    aromatic  1.394  0.020  1.394
 YAU  C9   N1    single    1.398  0.020  1.398
 YAU  C8   CL    single    1.733  0.020  1.733
 YAU  C8   C7    aromatic  1.386  0.020  1.386
 YAU  C7   C6    aromatic  1.383  0.020  1.383
 YAU  N1   C10   single    1.361  0.020  1.361
 YAU  C10  O1    double    1.213  0.020  1.213
 YAU  C10  C11   single    1.520  0.020  1.520
 YAU  C11  C12   single    1.498  0.020  1.498
 YAU  C12  C17   aromatic  1.391  0.020  1.391
 YAU  C12  C13   aromatic  1.392  0.020  1.392
 YAU  C17  C16   aromatic  1.388  0.020  1.388
 YAU  C16  C15   aromatic  1.381  0.020  1.381
 YAU  C15  F     single    1.344  0.020  1.344
 YAU  C15  C14   aromatic  1.382  0.020  1.382
 YAU  C14  C13   aromatic  1.387  0.020  1.387
 YAU  C25  H25   single    0.930  0.020  1.080
 YAU  C27  H27   single    0.930  0.020  1.080
 YAU  C24  H24   single    0.930  0.020  1.080
 YAU  C28  H28   single    0.930  0.020  1.080
 YAU  C22  H221  single    0.970  0.020  1.090
 YAU  C22  H222  single    0.970  0.020  1.090
 YAU  C21  H21   single    0.970  0.020  1.090
 YAU  O3   H3    single    0.850  0.020  0.980
 YAU  C20  H201  single    0.970  0.020  1.090
 YAU  C20  H202  single    0.970  0.020  1.090
 YAU  C2   H21C  single    0.970  0.020  1.090
 YAU  C2   H22C  single    0.970  0.020  1.090
 YAU  C3   H31C  single    0.970  0.020  1.090
 YAU  C3   H32C  single    0.970  0.020  1.090
 YAU  C1   H1    single    0.970  0.020  1.090
 YAU  C4   H4    single    0.970  0.020  1.090
 YAU  C    HC1   single    0.970  0.020  1.090
 YAU  C    HC2   single    0.970  0.020  1.090
 YAU  O    H     single    0.850  0.020  0.980
 YAU  C18  H18   single    0.930  0.020  1.080
 YAU  C6   H6    single    0.930  0.020  1.080
 YAU  N1   HA    single    0.860  0.020  1.020
 YAU  C7   H7    single    0.930  0.020  1.080
 YAU  C11  H111  single    0.970  0.020  1.090
 YAU  C11  H112  single    0.970  0.020  1.090
 YAU  C17  H17   single    0.930  0.020  1.080
 YAU  C13  H13   single    0.930  0.020  1.080
 YAU  C16  H16   single    0.930  0.020  1.080
 YAU  C14  H14   single    0.930  0.020  1.080

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
 YAU  C27   C26  C25   120.99  3.000
 YAU  C27   C26  CL1   119.51  3.000
 YAU  C25   C26  CL1   119.50  3.000
 YAU  H25   C25  C24   120.37  3.000
 YAU  H25   C25  C26   120.67  3.000
 YAU  C24   C25  C26   118.96  3.000
 YAU  H24   C24  C23   119.66  3.000
 YAU  H24   C24  C25   118.88  3.000
 YAU  C23   C24  C25   121.46  3.000
 YAU  H27   C27  C28   120.33  3.000
 YAU  H27   C27  C26   120.59  3.000
 YAU  C28   C27  C26   119.08  3.000
 YAU  H28   C28  C23   119.92  3.000
 YAU  H28   C28  C27   118.73  3.000
 YAU  C23   C28  C27   121.35  3.000
 YAU  C22   C23  C28   121.40  3.000
 YAU  C22   C23  C24   120.42  3.000
 YAU  C28   C23  C24   118.16  3.000
 YAU  H222  C22  H221  106.47  3.000
 YAU  H222  C22  C21   108.45  3.000
 YAU  H221  C22  C21   109.82  3.000
 YAU  H222  C22  C23   109.76  3.000
 YAU  H221  C22  C23   110.04  3.000
 YAU  C21   C22  C23   112.13  3.000
 YAU  H21   C21  C20   108.79  3.000
 YAU  H21   C21  O3    105.60  3.000
 YAU  C20   C21  O3    111.59  3.000
 YAU  H21   C21  C22   108.11  3.000
 YAU  C20   C21  C22   110.56  3.000
 YAU  O3    C21  C22   111.96  3.000
 YAU  H3    O3   C21   108.46  3.000
 YAU  H202  C20  H201  105.74  3.000
 YAU  H202  C20  C19   107.67  3.000
 YAU  H201  C20  C19   110.95  3.000
 YAU  H202  C20  C21   109.79  3.000
 YAU  H201  C20  C21   109.65  3.000
 YAU  C19   C20  C21   112.78  3.000
 YAU  N     C19  O2    121.42  3.000
 YAU  N     C19  C20   116.36  3.000
 YAU  O2    C19  C20   122.20  3.000
 YAU  C3    N    C2    112.59  3.000
 YAU  C3    N    C19   121.18  3.000
 YAU  C2    N    C19   126.10  3.000
 YAU  H22C  C2   H21C  107.84  3.000
 YAU  H22C  C2   C1    111.89  3.000
 YAU  H21C  C2   C1    111.04  3.000
 YAU  H22C  C2   N     111.58  3.000
 YAU  H21C  C2   N     111.07  3.000
 YAU  C1    C2   N     103.45  3.000
 YAU  H32C  C3   H31C  107.53  3.000
 YAU  H32C  C3   C4    112.15  3.000
 YAU  H31C  C3   C4    111.32  3.000
 YAU  H32C  C3   N     111.56  3.000
 YAU  H31C  C3   N     110.85  3.000
 YAU  C4    C3   N     103.46  3.000
 YAU  H4    C4   C5    108.41  3.000
 YAU  H4    C4   C1    108.11  3.000
 YAU  C5    C4   C1    114.86  3.000
 YAU  H4    C4   C3    108.29  3.000
 YAU  C5    C4   C3    114.06  3.000
 YAU  C1    C4   C3    102.77  3.000
 YAU  H1    C1   C     109.23  3.000
 YAU  H1    C1   C4    108.73  3.000
 YAU  C     C1   C4    113.02  3.000
 YAU  H1    C1   C2    108.69  3.000
 YAU  C     C1   C2    114.00  3.000
 YAU  C4    C1   C2    102.89  3.000
 YAU  HC2   C    HC1   106.93  3.000
 YAU  HC2   C    O     111.53  3.000
 YAU  HC1   C    O     111.60  3.000
 YAU  HC2   C    C1    108.86  3.000
 YAU  HC1   C    C1    109.27  3.000
 YAU  O     C    C1    108.60  3.000
 YAU  H     O    C     108.31  3.000
 YAU  C6    C5   C18   118.89  3.000
 YAU  C6    C5   C4    121.18  3.000
 YAU  C18   C5   C4    119.93  3.000
 YAU  H18   C18  C9    119.23  3.000
 YAU  H18   C18  C5    119.14  3.000
 YAU  C9    C18  C5    121.62  3.000
 YAU  N1    C9   C8    119.86  3.000
 YAU  N1    C9   C18   122.01  3.000
 YAU  C8    C9   C18   118.11  3.000
 YAU  C7    C8   CL    119.12  3.000
 YAU  C7    C8   C9    121.06  3.000
 YAU  CL    C8   C9    119.82  3.000
 YAU  H7    C7   C6    120.36  3.000
 YAU  H7    C7   C8    119.84  3.000
 YAU  C6    C7   C8    119.79  3.000
 YAU  H6    C6   C7    118.76  3.000
 YAU  H6    C6   C5    120.73  3.000
 YAU  C7    C6   C5    120.51  3.000
 YAU  HA    N1   C10   117.12  3.000
 YAU  HA    N1   C9    116.66  3.000
 YAU  C10   N1   C9    125.86  3.000
 YAU  C11   C10  O1    123.15  3.000
 YAU  C11   C10  N1    113.23  3.000
 YAU  O1    C10  N1    123.61  3.000
 YAU  H112  C11  H111  106.09  3.000
 YAU  H112  C11  C12   110.53  3.000
 YAU  H111  C11  C12   110.53  3.000
 YAU  H112  C11  C10   107.13  3.000
 YAU  H111  C11  C10   109.92  3.000
 YAU  C12   C11  C10   112.39  3.000
 YAU  C13   C12  C17   118.59  3.000
 YAU  C13   C12  C11   120.79  3.000
 YAU  C17   C12  C11   120.61  3.000
 YAU  H17   C17  C16   118.99  3.000
 YAU  H17   C17  C12   119.77  3.000
 YAU  C16   C17  C12   121.24  3.000
 YAU  H16   C16  C15   120.57  3.000
 YAU  H16   C16  C17   121.00  3.000
 YAU  C15   C16  C17   118.43  3.000
 YAU  C14   C15  F     118.92  3.000
 YAU  C14   C15  C16   122.06  3.000
 YAU  F     C15  C16   119.02  3.000
 YAU  H14   C14  C13   120.94  3.000
 YAU  H14   C14  C15   120.55  3.000
 YAU  C13   C14  C15   118.51  3.000
 YAU  H13   C13  C14   118.99  3.000
 YAU  H13   C13  C12   119.83  3.000
 YAU  C14   C13  C12   121.18  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
 YAU  CONST_01  C23  C24  C25  C26     0.00   0.0  0
 YAU  CONST_02  C23  C28  C27  C26     0.00   0.0  0
 YAU  CONST_03  C28  C27  C26  C25     0.00   0.0  0
 YAU  CONST_04  C28  C23  C24  C25     0.00   0.0  0
 YAU  CONST_05  C27  C26  C25  C24     0.00   0.0  0
 YAU  CONST_06  C27  C28  C23  C24     0.00   0.0  0
 YAU  CONST_07  C8   C9   C18  C5      0.00   0.0  0
 YAU  CONST_08  C8   C7   C6   C5      0.00   0.0  0
 YAU  CONST_09  C7   C6   C5   C18     0.00   0.0  0
 YAU  CONST_10  C7   C8   C9   C18     0.00   0.0  0
 YAU  CONST_11  C6   C5   C18  C9      0.00   0.0  0
 YAU  CONST_12  C6   C7   C8   C9      0.00   0.0  0
 YAU  CONST_13  C15  C16  C17  C12     0.00   0.0  0
 YAU  CONST_14  C15  C14  C13  C12     0.00   0.0  0
 YAU  CONST_15  C14  C13  C12  C17     0.00   0.0  0
 YAU  CONST_16  C14  C15  C16  C17     0.00   0.0  0
 YAU  CONST_17  C13  C12  C17  C16     0.00   0.0  0
 YAU  CONST_18  C13  C14  C15  C16     0.00   0.0  0
 YAU  CONST_19  C9   C18  C5   C4    180.00   0.0  0
 YAU  CONST_20  C7   C6   C5   C4    180.00   0.0  0
 YAU  CONST_21  C24  C25  C26  CL1   180.00   0.0  0
 YAU  CONST_22  C28  C27  C26  CL1   180.00   0.0  0
 YAU  CONST_23  C22  C23  C24  C25   180.00   0.0  0
 YAU  CONST_24  C22  C23  C28  C27   180.00   0.0  0
 YAU  CONST_25  N1   C9   C18  C5    180.00   0.0  0
 YAU  CONST_26  CL   C8   C9   C18   180.00   0.0  0
 YAU  CONST_27  C6   C7   C8   CL    180.00   0.0  0
 YAU  CONST_28  N1   C9   C8   C7    180.00   0.0  0
 YAU  CONST_29  C16  C17  C12  C11   180.00   0.0  0
 YAU  CONST_30  C14  C13  C12  C11   180.00   0.0  0
 YAU  CONST_31  F    C15  C16  C17   180.00   0.0  0
 YAU  CONST_32  C13  C14  C15  F     180.00   0.0  0
 YAU  CONST_33  H24  C24  C25  C26   180.00   0.0  0
 YAU  CONST_34  H28  C28  C27  C26   180.00   0.0  0
 YAU  CONST_35  H27  C27  C26  C25   180.00   0.0  0
 YAU  CONST_36  H25  C25  C26  C27   180.00   0.0  0
 YAU  CONST_37  H18  C18  C5   C4      0.00   0.0  0
 YAU  CONST_38  H6   C6   C5   C4      0.00   0.0  0
 YAU  CONST_39  H7   C7   C6   C5    180.00   0.0  0
 YAU  CONST_40  H16  C16  C17  C12   180.00   0.0  0
 YAU  CONST_41  H14  C14  C13  C12   180.00   0.0  0
 YAU  CONST_42  H13  C13  C12  C17   180.00   0.0  0
 YAU  CONST_43  H17  C17  C16  C15   180.00   0.0  0
 YAU  CONST_44  C2   N    C19  C20     0.00   0.0  0
 YAU  CONST_45  C3   N    C19  C20   180.00   0.0  0
 YAU  CONST_46  C2   N    C19  O2    180.00   0.0  0
 YAU  CONST_47  C3   N    C19  O2      0.00   0.0  0
 YAU  CONST_51  O1   C10  N1   C9      0.00   0.0  0
 YAU  CONST_52  C11  C10  N1   C9    180.00   0.0  0
 YAU  Var_01    C4   C3   N    C2    -12.42  30.0  1
 YAU  Var_02    C1   C2   N    C3    -11.84  30.0  1
 YAU  Var_03    C21  C22  C23  C24    84.21  30.0  2
 YAU  Var_04    C17  C12  C11  C10    95.86  30.0  2
 YAU  Var_05    N    C19  C20  C21   160.51  30.0  3
 YAU  Var_06    C12  C11  C10  N1   -163.41  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
 YAU  chir_01  C21  C22  O3  C20  negativ
 YAU  chir_02  C4   C3   C1  C5   negativ
 YAU  chir_03  C1   C2   C4  C    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
 YAU  plan-1  CL1  0.020
 YAU  plan-1  C26  0.020
 YAU  plan-1  C25  0.020
 YAU  plan-1  C24  0.020
 YAU  plan-1  C27  0.020
 YAU  plan-1  C28  0.020
 YAU  plan-1  C23  0.020
 YAU  plan-1  C22  0.020
 YAU  plan-1  H25  0.020
 YAU  plan-1  H27  0.020
 YAU  plan-1  H24  0.020
 YAU  plan-1  H28  0.020
 YAU  plan-2  C4   0.020
 YAU  plan-2  C5   0.020
 YAU  plan-2  C18  0.020
 YAU  plan-2  C9   0.020
 YAU  plan-2  C8   0.020
 YAU  plan-2  CL   0.020
 YAU  plan-2  C7   0.020
 YAU  plan-2  C6   0.020
 YAU  plan-2  N1   0.020
 YAU  plan-2  H18  0.020
 YAU  plan-2  H6   0.020
 YAU  plan-2  H7   0.020
 YAU  plan-3  C11  0.020
 YAU  plan-3  C12  0.020
 YAU  plan-3  C17  0.020
 YAU  plan-3  C16  0.020
 YAU  plan-3  C15  0.020
 YAU  plan-3  F    0.020
 YAU  plan-3  C14  0.020
 YAU  plan-3  C13  0.020
 YAU  plan-3  H17  0.020
 YAU  plan-3  H13  0.020
 YAU  plan-3  H16  0.020
 YAU  plan-3  H14  0.020
 YAU  plan-4  C9   0.020
 YAU  plan-4  N1   0.020
 YAU  plan-4  C10  0.020
 YAU  plan-4  O1   0.020
 YAU  plan-4  C11  0.020
 YAU  plan-4  HA   0.020
 YAU  plan-5  C20  0.020
 YAU  plan-5  C19  0.020
 YAU  plan-5  O2   0.020
 YAU  plan-5  N    0.020
 YAU  plan-5  C2   0.020
 YAU  plan-5  C3   0.020

