# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 05:37:38 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3sc4cccc(c5ccccc5)c4n3
#
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
 851  851  N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide  ligand  72  36  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_851
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
 851  O16   O  O     0  -0.472   0.6939  -0.9728   0.2787
 851  C15   C  C     0   0.583   1.2746  -0.0786   0.8762
 851  C8    C  CH1   0  -0.222   2.7456   0.2286   0.6210
 851  C9    C  CH1   0  -0.231   2.8883   1.5069  -0.2335
 851  C14   C  CH2   0  -0.416   4.3332   2.0037  -0.2431
 851  C13   C  CH2   0  -0.433   4.4666   3.2987  -1.0384
 851  C12   C  CH2   0  -0.430   3.9432   3.1333  -2.4609
 851  C11   C  CH2   0  -0.428   2.5069   2.6209  -2.4618
 851  C10   C  CH2   0  -0.434   2.3739   1.3283  -1.6621
 851  N7    N  NH1   0  -0.632   3.3688  -0.9199   0.0188
 851  C5    C  C     0   0.536   4.5171  -1.4683   0.4571
 851  O6    O  O     0  -0.484   5.1919  -0.9920   1.3556
 851  C3    C  CH1   0  -0.182   4.8921  -2.7626  -0.2574
 851  C4    C  CH3   0  -0.658   4.1160  -3.9150   0.3833
 851  N2    N  NH1   0  -0.593   6.3208  -2.9773  -0.1578
 851  C1    C  CH3   0  -0.530   6.8118  -3.9882  -1.0740
 851  N17   N  NR5   0  -0.502   0.6254   0.7190   1.7490
 851  C21   C  CH2   0  -0.288   1.2150   1.6712   2.6908
 851  C20   C  CH2   0  -0.472   0.2180   1.6758   3.8396
 851  C19   C  CH2   0  -0.471  -1.1167   1.4872   3.1322
 851  C18   C  CR15  0  -0.125  -0.7870   0.4801   2.0193
 851  C22   C  CR5   0   0.090  -1.6354   0.6807   0.8063
 851  N26   N  N     0  -0.396  -2.7272   0.0506   0.5810
 851  C25   C  CR56  0   0.309  -3.3475   0.5071  -0.5591
 851  C30   C  CR6   0   0.032  -4.5614   0.0233  -1.0718
 851  C29   C  CR16  0  -0.322  -5.0499   0.6287  -2.2234
 851  C28   C  CR16  0  -0.255  -4.3687   1.6669  -2.8606
 851  C27   C  CR16  0  -0.294  -3.1678   2.1434  -2.3666
 851  C24   C  CR56  0  -0.236  -2.6738   1.5545  -1.2100
 851  S23   S  S2    0   0.226  -1.2224   1.9311  -0.3425
 851  C31   C  CR6   0   0.083  -5.3074  -1.0717  -0.4208
 851  C36   C  CR16  0  -0.307  -6.6898  -0.9698  -0.2575
 851  C35   C  CR16  0  -0.242  -7.4154  -1.9994   0.3246
 851  C34   C  CR16  0  -0.265  -6.7696  -3.1516   0.7516
 851  C33   C  CR16  0  -0.244  -5.3942  -3.2646   0.5923
 851  C32   C  CR16  0  -0.290  -4.6678  -2.2340   0.0143
 851  H8    H  HCH1  0   0.283   3.2515   0.4048   1.5723
 851  H9    H  HCH1  0   0.233   2.2810   2.2840   0.2480
 851  H14   H  HCH2  0   0.229   4.6817   2.1532   0.7825
 851  H14A  H  HCH2  0   0.217   4.9803   1.2401  -0.6869
 851  H13   H  HCH2  0   0.210   3.9030   4.0920  -0.5355
 851  H13A  H  HCH2  0   0.228   5.5105   3.6210  -1.0523
 851  H12   H  HCH2  0   0.227   4.0064   4.0802  -3.0026
 851  H12A  H  HCH2  0   0.209   4.5800   2.4237  -3.0007
 851  H11   H  HCH2  0   0.210   1.8468   3.3824  -2.0315
 851  H11A  H  HCH2  0   0.228   2.1633   2.4575  -3.4860
 851  H10   H  HCH2  0   0.215   2.9509   0.5399  -2.1576
 851  H10A  H  HCH2  0   0.238   1.3308   1.0033  -1.6603
 851  HN7   H  HNH1  0   0.396   2.8495  -1.3999  -0.7000
 851  H3    H  HCH1  0   0.224   4.5654  -2.6767  -1.3081
 851  H4    H  HCH3  0   0.232   4.3497  -3.9919   1.4457
 851  H4A   H  HCH3  0   0.234   3.0409  -3.7747   0.2739
 851  H4B   H  HCH3  0   0.245   4.3683  -4.8637  -0.0894
 851  HN2   H  HNH1  0   0.349   6.8037  -2.1100  -0.3527
 851  H1    H  HCH3  0   0.197   6.5063  -3.8297  -2.1182
 851  H1A   H  HCH3  0   0.238   7.9007  -4.0014  -1.0422
 851  H1B   H  HCH3  0   0.226   6.4694  -4.9811  -0.7811
 851  H21   H  HCH2  0   0.269   2.2080   1.3583   3.0079
 851  H21A  H  HCH2  0   0.252   1.3009   2.6628   2.2386
 851  H20   H  HCH2  0   0.250   0.4161   0.8393   4.5126
 851  H20A  H  HCH2  0   0.264   0.2625   2.5952   4.4212
 851  H19   H  HCH2  0   0.274  -1.9086   1.1139   3.7783
 851  H19A  H  HCH2  0   0.250  -1.4509   2.4339   2.7020
 851  H18   H  HCR5  0   0.292  -0.9495  -0.5433   2.3690
 851  H29   H  HCR6  0   0.260  -5.9784   0.2735  -2.6530
 851  H28   H  HCR6  0   0.265  -4.7851   2.1004  -3.7600
 851  H27   H  HCR6  0   0.273  -2.6374   2.9446  -2.8630
 851  H36   H  HCR6  0   0.255  -7.2025  -0.0701  -0.5751
 851  H35   H  HCR6  0   0.257  -8.4857  -1.8972   0.4488
 851  H34   H  HCR6  0   0.257  -7.3326  -3.9568   1.2053
 851  H33   H  HCR6  0   0.257  -4.8834  -4.1614   0.9183
 851  H32   H  HCR6  0   0.251  -3.5992  -2.3419  -0.1120

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
 851  O16  C15   double    1.222  0.020  1.222
 851  C15  C8    single    1.524  0.020  1.524
 851  C15  N17   single    1.349  0.020  1.349
 851  C8   C9    single    1.544  0.020  1.544
 851  C8   N7    single    1.439  0.020  1.439
 851  C9   C14   single    1.528  0.020  1.528
 851  C9   C10   single    1.529  0.020  1.529
 851  C14  C13   single    1.526  0.020  1.526
 851  C13  C12   single    1.525  0.020  1.525
 851  C12  C11   single    1.525  0.020  1.525
 851  C11  C10   single    1.526  0.020  1.526
 851  N7   C5    single    1.346  0.020  1.346
 851  C5   O6    double    1.220  0.020  1.220
 851  C5   C3    single    1.525  0.020  1.525
 851  C3   C4    single    1.530  0.020  1.530
 851  C3   N2    single    1.448  0.020  1.448
 851  N2   C1    single    1.450  0.020  1.450
 851  N17  C21   single    1.463  0.020  1.463
 851  N17  C18   single    1.458  0.020  1.458
 851  C21  C20   single    1.521  0.020  1.521
 851  C20  C19   single    1.522  0.020  1.522
 851  C19  C18   single    1.537  0.020  1.537
 851  C18  C22   single    1.494  0.020  1.494
 851  C22  N26   aromatic  1.281  0.020  1.281
 851  C22  S23   aromatic  1.747  0.020  1.747
 851  N26  C25   aromatic  1.376  0.020  1.376
 851  C25  C30   aromatic  1.404  0.020  1.404
 851  C25  C24   aromatic  1.405  0.020  1.405
 851  C30  C29   aromatic  1.390  0.020  1.390
 851  C30  C31   single    1.476  0.020  1.476
 851  C29  C28   aromatic  1.396  0.020  1.396
 851  C28  C27   aromatic  1.383  0.020  1.383
 851  C27  C24   aromatic  1.389  0.020  1.389
 851  C24  S23   aromatic  1.732  0.020  1.732
 851  C31  C36   aromatic  1.396  0.020  1.396
 851  C31  C32   aromatic  1.396  0.020  1.396
 851  C36  C35   aromatic  1.388  0.020  1.388
 851  C35  C34   aromatic  1.388  0.020  1.388
 851  C34  C33   aromatic  1.389  0.020  1.389
 851  C33  C32   aromatic  1.387  0.020  1.387
 851  C8   H8    single    0.970  0.020  1.090
 851  C9   H9    single    0.970  0.020  1.090
 851  C14  H14   single    0.970  0.020  1.090
 851  C14  H14A  single    0.970  0.020  1.090
 851  C13  H13   single    0.970  0.020  1.090
 851  C13  H13A  single    0.970  0.020  1.090
 851  C12  H12   single    0.970  0.020  1.090
 851  C12  H12A  single    0.970  0.020  1.090
 851  C11  H11   single    0.970  0.020  1.090
 851  C11  H11A  single    0.970  0.020  1.090
 851  C10  H10   single    0.970  0.020  1.090
 851  C10  H10A  single    0.970  0.020  1.090
 851  N7   HN7   single    0.860  0.020  1.020
 851  C3   H3    single    0.970  0.020  1.090
 851  C4   H4    single    0.970  0.020  1.090
 851  C4   H4A   single    0.970  0.020  1.090
 851  C4   H4B   single    0.970  0.020  1.090
 851  N2   HN2   single    0.890  0.020  1.040
 851  C1   H1    single    0.970  0.020  1.090
 851  C1   H1A   single    0.970  0.020  1.090
 851  C1   H1B   single    0.970  0.020  1.090
 851  C21  H21   single    0.970  0.020  1.090
 851  C21  H21A  single    0.970  0.020  1.090
 851  C20  H20   single    0.970  0.020  1.090
 851  C20  H20A  single    0.970  0.020  1.090
 851  C19  H19   single    0.970  0.020  1.090
 851  C19  H19A  single    0.970  0.020  1.090
 851  C18  H18   single    0.970  0.020  1.090
 851  C29  H29   single    0.930  0.020  1.080
 851  C28  H28   single    0.930  0.020  1.080
 851  C27  H27   single    0.930  0.020  1.080
 851  C36  H36   single    0.930  0.020  1.080
 851  C35  H35   single    0.930  0.020  1.080
 851  C34  H34   single    0.930  0.020  1.080
 851  C33  H33   single    0.930  0.020  1.080
 851  C32  H32   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
 851  N17   C15  C8   116.98  3.000
 851  N17   C15  O16  121.35  3.000
 851  C8    C15  O16  121.61  3.000
 851  H8    C8   N7   107.03  3.000
 851  H8    C8   C9   107.81  3.000
 851  N7    C8   C9   112.90  3.000
 851  H8    C8   C15  109.50  3.000
 851  N7    C8   C15  109.10  3.000
 851  C9    C8   C15  110.40  3.000
 851  H9    C9   C10  107.85  3.000
 851  H9    C9   C14  107.21  3.000
 851  C10   C9   C14  110.51  3.000
 851  H9    C9   C8   106.99  3.000
 851  C10   C9   C8   112.91  3.000
 851  C14   C9   C8   111.10  3.000
 851  H14A  C14  H14  106.69  3.000
 851  H14A  C14  C13  109.20  3.000
 851  H14   C14  C13  110.18  3.000
 851  H14A  C14  C9   109.56  3.000
 851  H14   C14  C9   109.88  3.000
 851  C13   C14  C9   111.22  3.000
 851  H13A  C13  H13  106.48  3.000
 851  H13A  C13  C12  110.37  3.000
 851  H13   C13  C12  109.28  3.000
 851  H13A  C13  C14  109.92  3.000
 851  H13   C13  C14  109.29  3.000
 851  C12   C13  C14  111.36  3.000
 851  H12A  C12  H12  106.46  3.000
 851  H12A  C12  C11  109.24  3.000
 851  H12   C12  C11  110.21  3.000
 851  H12A  C12  C13  109.29  3.000
 851  H12   C12  C13  110.40  3.000
 851  C11   C12  C13  111.12  3.000
 851  H11A  C11  H11  106.41  3.000
 851  H11A  C11  C10  109.71  3.000
 851  H11   C11  C10  109.29  3.000
 851  H11A  C11  C12  110.30  3.000
 851  H11   C11  C12  109.49  3.000
 851  C10   C11  C12  111.50  3.000
 851  H10A  C10  H10  106.83  3.000
 851  H10A  C10  C11  109.64  3.000
 851  H10   C10  C11  109.06  3.000
 851  H10A  C10  C9   110.76  3.000
 851  H10   C10  C9   109.24  3.000
 851  C11   C10  C9   111.19  3.000
 851  HN7   N7   C5   118.53  3.000
 851  HN7   N7   C8   117.08  3.000
 851  C5    N7   C8   123.95  3.000
 851  C3    C5   O6   122.69  3.000
 851  C3    C5   N7   113.76  3.000
 851  O6    C5   N7   123.54  3.000
 851  H3    C3   N2   111.65  3.000
 851  H3    C3   C4   107.89  3.000
 851  N2    C3   C4   111.10  3.000
 851  H3    C3   C5   107.89  3.000
 851  N2    C3   C5   109.64  3.000
 851  C4    C3   C5   108.56  3.000
 851  H4B   C4   H4A  107.28  3.000
 851  H4B   C4   H4   108.16  3.000
 851  H4A   C4   H4   108.56  3.000
 851  H4B   C4   C3   110.90  3.000
 851  H4A   C4   C3   111.18  3.000
 851  H4    C4   C3   110.63  3.000
 851  HN2   N2   C1   108.32  3.000
 851  HN2   N2   C3   109.31  3.000
 851  C1    N2   C3   113.21  3.000
 851  H1B   C1   H1A  107.16  3.000
 851  H1B   C1   H1   107.41  3.000
 851  H1A   C1   H1   107.89  3.000
 851  H1B   C1   N2   111.03  3.000
 851  H1A   C1   N2   109.18  3.000
 851  H1    C1   N2   113.92  3.000
 851  C18   N17  C21  112.19  3.000
 851  C18   N17  C15  119.30  3.000
 851  C21   N17  C15  127.40  3.000
 851  H21A  C21  H21  108.04  3.000
 851  H21A  C21  C20  111.17  3.000
 851  H21   C21  C20  112.26  3.000
 851  H21A  C21  N17  110.84  3.000
 851  H21   C21  N17  111.60  3.000
 851  C20   C21  N17  102.94  3.000
 851  H20A  C20  H20  108.08  3.000
 851  H20A  C20  C19  112.87  3.000
 851  H20   C20  C19  110.53  3.000
 851  H20A  C20  C21  112.28  3.000
 851  H20   C20  C21  110.14  3.000
 851  C19   C20  C21  102.90  3.000
 851  H19A  C19  H19  107.97  3.000
 851  H19A  C19  C18  110.39  3.000
 851  H19   C19  C18  111.18  3.000
 851  H19A  C19  C20  110.12  3.000
 851  H19   C19  C20  113.87  3.000
 851  C18   C19  C20  103.28  3.000
 851  H18   C18  C22  107.51  3.000
 851  H18   C18  C19  110.48  3.000
 851  C22   C18  C19  112.23  3.000
 851  H18   C18  N17  110.89  3.000
 851  C22   C18  N17  112.19  3.000
 851  C19   C18  N17  103.58  3.000
 851  S23   C22  N26  115.97  3.000
 851  S23   C22  C18  119.72  3.000
 851  N26   C22  C18  124.12  3.000
 851  C25   N26  C22  111.53  3.000
 851  C24   C25  C30  120.15  3.000
 851  C24   C25  N26  114.52  3.000
 851  C30   C25  N26  125.33  3.000
 851  C31   C30  C29  120.73  3.000
 851  C31   C30  C25  122.11  3.000
 851  C29   C30  C25  117.16  3.000
 851  H29   C29  C28  118.77  3.000
 851  H29   C29  C30  119.16  3.000
 851  C28   C29  C30  122.06  3.000
 851  H28   C28  C27  119.54  3.000
 851  H28   C28  C29  119.33  3.000
 851  C27   C28  C29  121.13  3.000
 851  H27   C27  C24  121.47  3.000
 851  H27   C27  C28  121.13  3.000
 851  C24   C27  C28  117.40  3.000
 851  S23   C24  C27  128.53  3.000
 851  S23   C24  C25  109.37  3.000
 851  C27   C24  C25  122.10  3.000
 851  C24   S23  C22   88.61  3.000
 851  C32   C31  C36  118.56  3.000
 851  C32   C31  C30  121.56  3.000
 851  C36   C31  C30  119.86  3.000
 851  H36   C36  C35  119.46  3.000
 851  H36   C36  C31  119.68  3.000
 851  C35   C36  C31  120.85  3.000
 851  H35   C35  C34  120.21  3.000
 851  H35   C35  C36  119.68  3.000
 851  C34   C35  C36  120.11  3.000
 851  H34   C34  C33  120.17  3.000
 851  H34   C34  C35  120.30  3.000
 851  C33   C34  C35  119.53  3.000
 851  H33   C33  C32  119.61  3.000
 851  H33   C33  C34  120.01  3.000
 851  C32   C33  C34  120.39  3.000
 851  H32   C32  C33  119.47  3.000
 851  H32   C32  C31  119.95  3.000
 851  C33   C32  C31  120.57  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
 851  CONST_01  C30  C25  N26  C22  180.00   0.0  0
 851  CONST_02  C24  C25  N26  C22    0.00   0.0  0
 851  CONST_03  C25  C24  S23  C22    0.00   0.0  0
 851  CONST_04  C27  C24  S23  C22  180.00   0.0  0
 851  CONST_05  C24  S23  C22  N26    0.00   0.0  0
 851  CONST_06  C29  C30  C25  N26  180.00   0.0  0
 851  CONST_07  C31  C30  C25  N26    0.00   0.0  0
 851  CONST_08  C27  C24  C25  N26  180.00   0.0  0
 851  CONST_09  S23  C24  C25  N26    0.00   0.0  0
 851  CONST_10  S23  C22  N26  C25    0.00   0.0  0
 851  CONST_11  C28  C29  C30  C25    0.00   0.0  0
 851  CONST_14  C28  C27  C24  C25    0.00   0.0  0
 851  CONST_15  C27  C24  C25  C30    0.00   0.0  0
 851  CONST_16  S23  C24  C25  C30  180.00   0.0  0
 851  CONST_17  C27  C28  C29  C30    0.00   0.0  0
 851  CONST_18  C35  C36  C31  C30  180.00   0.0  0
 851  CONST_19  C33  C32  C31  C30  180.00   0.0  0
 851  CONST_20  C24  C25  C30  C29    0.00   0.0  0
 851  CONST_23  C24  C27  C28  C29    0.00   0.0  0
 851  CONST_24  C31  C30  C29  C28  180.00   0.0  0
 851  CONST_25  S23  C24  C27  C28  180.00   0.0  0
 851  CONST_26  C31  C30  C25  C24  180.00   0.0  0
 851  CONST_27  C34  C35  C36  C31    0.00   0.0  0
 851  CONST_28  C34  C33  C32  C31    0.00   0.0  0
 851  CONST_29  C33  C32  C31  C36    0.00   0.0  0
 851  CONST_30  C33  C34  C35  C36    0.00   0.0  0
 851  CONST_31  C32  C31  C36  C35    0.00   0.0  0
 851  CONST_32  C32  C33  C34  C35    0.00   0.0  0
 851  CONST_33  C25  N26  C22  C18  180.00   0.0  0
 851  CONST_34  C24  S23  C22  C18  180.00   0.0  0
 851  CONST_35  H29  C29  C30  C25  180.00   0.0  0
 851  CONST_36  H27  C27  C24  C25  180.00   0.0  0
 851  CONST_37  H28  C28  C29  C30  180.00   0.0  0
 851  CONST_38  H36  C36  C31  C30    0.00   0.0  0
 851  CONST_39  H32  C32  C31  C30    0.00   0.0  0
 851  CONST_40  H35  C35  C36  C31  180.00   0.0  0
 851  CONST_41  H33  C33  C32  C31  180.00   0.0  0
 851  CONST_42  H34  C34  C35  C36  180.00   0.0  0
 851  CONST_43  C21  N17  C15  O16  180.00   0.0  0
 851  CONST_44  C18  N17  C15  O16    0.00   0.0  0
 851  CONST_45  C21  N17  C15  C8     0.00   0.0  0
 851  CONST_46  C18  N17  C15  C8   180.00   0.0  0
 851  CONST_47  O6   C5   N7   C8     0.00   0.0  0
 851  CONST_48  C3   C5   N7   C8   180.00   0.0  0
 851  CONST_49  HN7  N7   C5   O6   180.00   0.0  0
 851  Var_01    C12  C13  C14  C9   -55.96  30.0  1
 851  Var_02    C12  C11  C10  C9    55.67  30.0  1
 851  Var_03    C11  C12  C13  C14   54.97  30.0  1
 851  Var_04    C10  C11  C12  C13  -54.88  30.0  1
 851  Var_05    C19  C20  C21  N17  -34.50  30.0  1
 851  Var_06    C18  C19  C20  C21   38.66  30.0  1
 851  Var_07    C18  N17  C21  C20   17.81  30.0  1
 851  Var_08    H1   C1   N2   C3    51.72  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
 851  chir_01  C8   C15  C9   N7   positiv
 851  chir_02  C9   C10  C14  C8   positiv
 851  chir_03  C3   N2   C5   C4   positiv
 851  chir_04  C18  N17  C22  C19  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
 851  plan-1  C30  0.020
 851  plan-1  C31  0.020
 851  plan-1  C36  0.020
 851  plan-1  C35  0.020
 851  plan-1  C34  0.020
 851  plan-1  C33  0.020
 851  plan-1  C32  0.020
 851  plan-1  H36  0.020
 851  plan-1  H35  0.020
 851  plan-1  H34  0.020
 851  plan-1  H33  0.020
 851  plan-1  H32  0.020
 851  plan-2  C18  0.020
 851  plan-2  C22  0.020
 851  plan-2  N26  0.020
 851  plan-2  C25  0.020
 851  plan-2  C30  0.020
 851  plan-2  C29  0.020
 851  plan-2  C28  0.020
 851  plan-2  C27  0.020
 851  plan-2  C24  0.020
 851  plan-2  S23  0.020
 851  plan-2  C31  0.020
 851  plan-2  H29  0.020
 851  plan-2  H28  0.020
 851  plan-2  H27  0.020
 851  plan-3  O16  0.020
 851  plan-3  C15  0.020
 851  plan-3  C8   0.020
 851  plan-3  N17  0.020
 851  plan-3  C21  0.020
 851  plan-3  C18  0.020
 851  plan-4  C8   0.020
 851  plan-4  N7   0.020
 851  plan-4  C5   0.020
 851  plan-4  O6   0.020
 851  plan-4  C3   0.020
 851  plan-4  HN7  0.020

