# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:59:59 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(NC(=O)c4ccccc4)c3
#
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
 927  927  N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide  ligand  73  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_927
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
 927  C4   C  CH2   0  -0.435   2.8341  -0.9285  -0.4418
 927  C5   C  CH2   0  -0.417   3.9933  -1.8190  -0.0073
 927  C6   C  CH1   0  -0.345   5.3432  -1.1223  -0.2099
 927  C7   C  CH2   0  -0.417   5.3613   0.2282   0.5143
 927  C8   C  CH2   0  -0.440   4.2096   1.1182   0.0587
 927  C10  C  CR16  0  -0.384   6.6457  -2.4053   1.5441
 927  N12  N  N     0  -0.414   8.6110  -3.6625   1.0066
 927  C13  C  CR16  0  -0.059   8.4604  -3.2802  -0.2556
 927  C20  C  C     0   0.099  -1.3435   5.5328  -0.3985
 927  C21  C  CH3   0  -0.704  -2.0412   6.1665  -1.5662
 927  C22  C  CH3   0  -0.725  -1.5197   6.2680   0.8954
 927  C24  C  CR16  0  -0.312  -2.3613   2.7795   1.7372
 927  C26  C  CR16  0  -0.326  -4.2917   1.3302   1.5159
 927  O30  O  O     0  -0.459  -6.3150  -0.3162   0.1965
 927  C29  C  C     0   0.525  -5.3673  -1.0243  -0.0956
 927  C31  C  CR6   0  -0.045  -5.5674  -2.3715  -0.7093
 927  C36  C  CR16  0  -0.293  -4.6775  -3.4263  -0.5127
 927  C35  C  CR16  0  -0.240  -4.9288  -4.6678  -1.0792
 927  C34  C  CR16  0  -0.249  -6.0649  -4.8636  -1.8523
 927  C33  C  CR16  0  -0.242  -6.9581  -3.8172  -2.0464
 927  C32  C  CR16  0  -0.265  -6.7168  -2.5807  -1.4692
 927  C27  C  CR6   0   0.397  -3.5646   0.5095   0.6519
 927  C25  C  CR16  0  -0.248  -3.6769   2.4576   2.0353
 927  C37  C  CR16  0  -0.410  -2.2518   0.8415   0.3311
 927  C23  C  CR6   0   0.400  -1.6321   1.9590   0.8819
 927  N17  N  NT    0  -0.623  -0.3010   2.2427   0.5186
 927  C18  C  CH2   0  -0.403   0.1149   3.6478   0.4864
 927  C19  C  C1    0  -0.265  -0.6381   4.4111  -0.5562
 927  O16  O  O     0  -0.501   0.4614   0.3591   1.5608
 927  N2   N  NT    0  -0.474   1.7465   1.2765  -0.0644
 927  C1   C  CH3   0  -0.568   1.7686   1.9077  -1.3701
 927  C3   C  CH1   0  -0.066   2.8736   0.4154   0.2851
 927  C9   C  CR6   0   0.282   6.4841  -2.0029   0.2197
 927  C14  C  CR16  0  -0.405   7.4283  -2.4624  -0.6919
 927  C11  C  CR16  0  -0.062   7.7107  -3.2241   1.8812
 927  H1   H  HCH2  0   0.219   2.8869  -0.7729  -1.5241
 927  H2   H  HCH2  0   0.243   1.8858  -1.4281  -0.2358
 927  H3   H  HCH2  0   0.224   3.8719  -2.0838   1.0483
 927  H4   H  HCH2  0   0.243   3.9721  -2.7551  -0.5698
 927  H5   H  HCH1  0   0.245   5.4603  -0.9267  -1.2823
 927  H6   H  HCH2  0   0.225   5.2912   0.0679   1.5950
 927  H7   H  HCH2  0   0.245   6.3123   0.7335   0.3329
 927  H8   H  HCH2  0   0.243   4.2279   2.0617   0.6096
 927  H9   H  HCH2  0   0.227   4.3463   1.3607  -0.9997
 927  H10  H  HCR6  0   0.261   5.9549  -2.0908   2.3167
 927  H11  H  HCR6  0   0.260   9.1985  -3.6419  -0.9636
 927  H12  H  HCH3  0   0.235  -3.1189   6.2166  -1.3911
 927  H13  H  HCH3  0   0.234  -1.7030   7.1952  -1.7124
 927  H14  H  HCH3  0   0.238  -1.8736   5.6197  -2.4934
 927  H15  H  HCH3  0   0.239  -2.5809   6.3606   1.1380
 927  H16  H  HCH3  0   0.239  -1.0206   5.7999   1.7406
 927  H17  H  HCH3  0   0.245  -1.1324   7.2860   0.8081
 927  H18  H  HCR6  0   0.252  -1.9208   3.6585   2.1844
 927  H19  H  HCR6  0   0.273  -5.3097   1.1035   1.7858
 927  H20  H  HCR6  0   0.264  -3.7970  -3.3046   0.1064
 927  H21  H  HCR6  0   0.267  -4.2385  -5.4834  -0.9098
 927  H22  H  HCR6  0   0.266  -6.2569  -5.8307  -2.2984
 927  H23  H  HCR6  0   0.265  -7.8459  -3.9658  -2.6468
 927  H24  H  HCR6  0   0.263  -7.4191  -1.7714  -1.6195
 927  H25  H  HNH1  0   0.419  -3.3754  -1.2629  -0.3376
 927  H26  H  HCR6  0   0.259  -4.2366   3.0965   2.7059
 927  H27  H  HCR6  0   0.269  -1.7059   0.2196  -0.3694
 927  H28  H  HCH2  0   0.267   0.0155   4.0945   1.4791
 927  H29  H  HCH2  0   0.281   1.1825   3.6787   0.2725
 927  H30  H  H     0   0.233  -0.5887   3.9783  -1.5524
 927  H31  H  HCH3  0   0.243   2.3667   2.8207  -1.3877
 927  H32  H  HCH3  0   0.262   2.1883   1.2215  -2.1061
 927  H33  H  HCH3  0   0.266   0.7607   2.1479  -1.6966
 927  H34  H  HCH1  0   0.246   2.7925   0.2153   1.3552
 927  H35  H  HCR6  0   0.262   7.3662  -2.1875  -1.7374
 927  H36  H  HCR6  0   0.260   7.8416  -3.5420   2.9100
 927  C15  C  C     0   0.675   0.6397   1.2286   0.7203
 927  N28  N  NH1   0  -0.761  -4.0703  -0.6682   0.0871

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
 927  C8   C7   single    1.525  0.020  1.525
 927  C8   C3   single    1.526  0.020  1.526
 927  O16  C15  double    1.222  0.020  1.222
 927  C18  N17  single    1.466  0.020  1.466
 927  C18  C19  single    1.496  0.020  1.496
 927  C1   N2   single    1.450  0.020  1.450
 927  C15  N17  single    1.398  0.020  1.398
 927  C15  N2   single    1.358  0.020  1.358
 927  C7   C6   single    1.532  0.020  1.532
 927  O30  C29  double    1.218  0.020  1.218
 927  N17  C23  single    1.409  0.020  1.409
 927  N2   C3   single    1.461  0.020  1.461
 927  C3   C4   single    1.528  0.020  1.528
 927  C19  C20  double    1.334  0.020  1.334
 927  C37  C23  aromatic  1.391  0.020  1.391
 927  C37  C27  aromatic  1.392  0.020  1.392
 927  C6   C9   single    1.504  0.020  1.504
 927  C6   C5   single    1.533  0.020  1.533
 927  C29  C31  single    1.494  0.020  1.494
 927  C29  N28  single    1.357  0.020  1.357
 927  C23  C24  aromatic  1.392  0.020  1.392
 927  C21  C20  single    1.501  0.020  1.501
 927  C36  C31  aromatic  1.394  0.020  1.394
 927  C36  C35  aromatic  1.388  0.020  1.388
 927  C20  C22  single    1.499  0.020  1.499
 927  C31  C32  aromatic  1.394  0.020  1.394
 927  C9   C14  aromatic  1.391  0.020  1.391
 927  C9   C10  aromatic  1.394  0.020  1.394
 927  C14  C13  aromatic  1.387  0.020  1.387
 927  C4   C5   single    1.525  0.020  1.525
 927  C35  C34  aromatic  1.388  0.020  1.388
 927  C10  C11  aromatic  1.385  0.020  1.385
 927  C13  N12  aromatic  1.327  0.020  1.327
 927  C32  C33  aromatic  1.386  0.020  1.386
 927  C27  N28  single    1.401  0.020  1.401
 927  C27  C26  aromatic  1.396  0.020  1.396
 927  C24  C25  aromatic  1.387  0.020  1.387
 927  C34  C33  aromatic  1.389  0.020  1.389
 927  C11  N12  aromatic  1.330  0.020  1.330
 927  C26  C25  aromatic  1.385  0.020  1.385
 927  C4   H1   single    0.970  0.020  1.090
 927  C4   H2   single    0.970  0.020  1.090
 927  C5   H3   single    0.970  0.020  1.090
 927  C5   H4   single    0.970  0.020  1.090
 927  C6   H5   single    0.970  0.020  1.090
 927  C7   H6   single    0.970  0.020  1.090
 927  C7   H7   single    0.970  0.020  1.090
 927  C8   H8   single    0.970  0.020  1.090
 927  C8   H9   single    0.970  0.020  1.090
 927  C10  H10  single    0.930  0.020  1.080
 927  C13  H11  single    0.930  0.020  1.080
 927  C21  H12  single    0.970  0.020  1.090
 927  C21  H13  single    0.970  0.020  1.090
 927  C21  H14  single    0.970  0.020  1.090
 927  C22  H15  single    0.970  0.020  1.090
 927  C22  H16  single    0.970  0.020  1.090
 927  C22  H17  single    0.970  0.020  1.090
 927  C24  H18  single    0.930  0.020  1.080
 927  C26  H19  single    0.930  0.020  1.080
 927  C36  H20  single    0.930  0.020  1.080
 927  C35  H21  single    0.930  0.020  1.080
 927  C34  H22  single    0.930  0.020  1.080
 927  C33  H23  single    0.930  0.020  1.080
 927  C32  H24  single    0.930  0.020  1.080
 927  N28  H25  single    0.860  0.020  1.020
 927  C25  H26  single    0.930  0.020  1.080
 927  C37  H27  single    0.930  0.020  1.080
 927  C18  H28  single    0.970  0.020  1.090
 927  C18  H29  single    0.970  0.020  1.090
 927  C19  H30  single    0.930  0.020  1.080
 927  C1   H31  single    0.970  0.020  1.090
 927  C1   H32  single    0.970  0.020  1.090
 927  C1   H33  single    0.970  0.020  1.090
 927  C3   H34  single    0.970  0.020  1.090
 927  C14  H35  single    0.930  0.020  1.080
 927  C11  H36  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
 927  H2   C4   H1   107.07  3.000
 927  H2   C4   C3   109.58  3.000
 927  H1   C4   C3   110.12  3.000
 927  H2   C4   C5   109.84  3.000
 927  H1   C4   C5   109.15  3.000
 927  C3   C4   C5   111.00  3.000
 927  H4   C5   H3   106.68  3.000
 927  H4   C5   C6   109.79  3.000
 927  H3   C5   C6   109.57  3.000
 927  H4   C5   C4   109.82  3.000
 927  H3   C5   C4   109.36  3.000
 927  C6   C5   C4   111.50  3.000
 927  H5   C6   C9   107.63  3.000
 927  H5   C6   C7   107.68  3.000
 927  C9   C6   C7   111.84  3.000
 927  H5   C6   C5   107.72  3.000
 927  C9   C6   C5   111.37  3.000
 927  C7   C6   C5   110.40  3.000
 927  H7   C7   H6   106.71  3.000
 927  H7   C7   C8   109.75  3.000
 927  H6   C7   C8   109.38  3.000
 927  H7   C7   C6   109.85  3.000
 927  H6   C7   C6   109.68  3.000
 927  C8   C7   C6   111.36  3.000
 927  H9   C8   H8   107.11  3.000
 927  H9   C8   C3   110.78  3.000
 927  H8   C8   C3   109.72  3.000
 927  H9   C8   C7   108.90  3.000
 927  H8   C8   C7   109.91  3.000
 927  C3   C8   C7   110.36  3.000
 927  H10  C10  C11  119.24  3.000
 927  H10  C10  C9   121.34  3.000
 927  C11  C10  C9   119.42  3.000
 927  C11  N12  C13  116.99  3.000
 927  H11  C13  C14  119.84  3.000
 927  H11  C13  N12  116.57  3.000
 927  C14  C13  N12  123.59  3.000
 927  C19  C20  C22  125.21  3.000
 927  C22  C20  C21  114.21  3.000
 927  C19  C20  C21  120.58  3.000
 927  H14  C21  H13  108.12  3.000
 927  H14  C21  H12  108.12  3.000
 927  H13  C21  H12  106.47  3.000
 927  H14  C21  C20  112.26  3.000
 927  H13  C21  C20  110.96  3.000
 927  H12  C21  C20  110.68  3.000
 927  H17  C22  H16  107.49  3.000
 927  H17  C22  H15  106.44  3.000
 927  H16  C22  H15  108.04  3.000
 927  H17  C22  C20  110.27  3.000
 927  H16  C22  C20  113.95  3.000
 927  H15  C22  C20  110.33  3.000
 927  H18  C24  C23  121.38  3.000
 927  H18  C24  C25  119.13  3.000
 927  C23  C24  C25  119.49  3.000
 927  H19  C26  C25  119.78  3.000
 927  H19  C26  C27  121.57  3.000
 927  C25  C26  C27  118.65  3.000
 927  N28  C29  C31  114.82  3.000
 927  N28  C29  O30  123.95  3.000
 927  C31  C29  O30  121.22  3.000
 927  C32  C31  C36  119.33  3.000
 927  C32  C31  C29  118.02  3.000
 927  C36  C31  C29  122.61  3.000
 927  H20  C36  C35  118.76  3.000
 927  H20  C36  C31  120.96  3.000
 927  C35  C36  C31  120.25  3.000
 927  H21  C35  C34  120.20  3.000
 927  H21  C35  C36  119.67  3.000
 927  C34  C35  C36  120.12  3.000
 927  H22  C34  C33  120.09  3.000
 927  H22  C34  C35  120.06  3.000
 927  C33  C34  C35  119.85  3.000
 927  H23  C33  C32  119.77  3.000
 927  H23  C33  C34  120.10  3.000
 927  C32  C33  C34  120.12  3.000
 927  H24  C32  C33  119.77  3.000
 927  H24  C32  C31  119.91  3.000
 927  C33  C32  C31  120.31  3.000
 927  C37  C27  N28  116.63  3.000
 927  N28  C27  C26  123.78  3.000
 927  C37  C27  C26  119.59  3.000
 927  H26  C25  C26  118.90  3.000
 927  H26  C25  C24  119.13  3.000
 927  C26  C25  C24  121.96  3.000
 927  H27  C37  C23  119.49  3.000
 927  H27  C37  C27  119.15  3.000
 927  C23  C37  C27  121.36  3.000
 927  N17  C23  C37  118.72  3.000
 927  C37  C23  C24  118.91  3.000
 927  N17  C23  C24  122.34  3.000
 927  C18  N17  C23  117.83  3.000
 927  C23  N17  C15  116.91  3.000
 927  C18  N17  C15  120.51  3.000
 927  H29  C18  H28  104.83  3.000
 927  H29  C18  C19  110.00  3.000
 927  H28  C18  C19  112.26  3.000
 927  H29  C18  N17  108.03  3.000
 927  H28  C18  N17  110.25  3.000
 927  C19  C18  N17  111.21  3.000
 927  H30  C19  C18  114.38  3.000
 927  H30  C19  C20  117.83  3.000
 927  C18  C19  C20  127.79  3.000
 927  C3   N2   C1   117.39  3.000
 927  C3   N2   C15  118.03  3.000
 927  C1   N2   C15  123.24  3.000
 927  H33  C1   H32  107.06  3.000
 927  H33  C1   H31  108.58  3.000
 927  H32  C1   H31  107.74  3.000
 927  H33  C1   N2   110.64  3.000
 927  H32  C1   N2   109.85  3.000
 927  H31  C1   N2   112.76  3.000
 927  H34  C3   N2   106.58  3.000
 927  H34  C3   C8   107.14  3.000
 927  N2   C3   C8   111.62  3.000
 927  H34  C3   C4   107.64  3.000
 927  N2   C3   C4   112.62  3.000
 927  C8   C3   C4   110.91  3.000
 927  C14  C9   C10  116.67  3.000
 927  C10  C9   C6   121.90  3.000
 927  C14  C9   C6   121.43  3.000
 927  H35  C14  C9   120.67  3.000
 927  H35  C14  C13  119.74  3.000
 927  C9   C14  C13  119.60  3.000
 927  H36  C11  N12  116.46  3.000
 927  H36  C11  C10  119.80  3.000
 927  N12  C11  C10  123.74  3.000
 927  N2   C15  O16  122.78  3.000
 927  N2   C15  N17  116.08  3.000
 927  O16  C15  N17  121.14  3.000
 927  H25  N28  C27  114.64  3.000
 927  H25  N28  C29  116.56  3.000
 927  C27  N28  C29  128.30  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
 927  CONST_01  C13  C14  C9   C10     0.00   0.0  0
 927  CONST_02  C13  N12  C11  C10     0.00   0.0  0
 927  CONST_03  C9   C14  C13  N12     0.00   0.0  0
 927  CONST_04  C9   C10  C11  N12     0.00   0.0  0
 927  CONST_05  C27  C37  C23  C24     0.00   0.0  0
 927  CONST_06  C27  C26  C25  C24     0.00   0.0  0
 927  CONST_07  C23  C37  C27  C26     0.00   0.0  0
 927  CONST_08  C23  C24  C25  C26     0.00   0.0  0
 927  CONST_09  C34  C35  C36  C31     0.00   0.0  0
 927  CONST_10  C34  C33  C32  C31     0.00   0.0  0
 927  CONST_11  C33  C32  C31  C36     0.00   0.0  0
 927  CONST_12  C33  C34  C35  C36     0.00   0.0  0
 927  CONST_13  C32  C31  C36  C35     0.00   0.0  0
 927  CONST_14  C32  C33  C34  C35     0.00   0.0  0
 927  CONST_15  C37  C23  C24  C25     0.00   0.0  0
 927  CONST_16  C37  C27  C26  C25     0.00   0.0  0
 927  CONST_17  C11  C10  C9   C14     0.00   0.0  0
 927  CONST_18  C11  N12  C13  C14     0.00   0.0  0
 927  CONST_19  C13  C14  C9   C6    180.00   0.0  0
 927  CONST_20  C11  C10  C9   C6    180.00   0.0  0
 927  CONST_21  C35  C36  C31  C29   180.00   0.0  0
 927  CONST_22  C33  C32  C31  C29   180.00   0.0  0
 927  CONST_23  C23  C37  C27  N28   180.00   0.0  0
 927  CONST_24  C25  C26  C27  N28   180.00   0.0  0
 927  CONST_25  N17  C23  C37  C27   180.00   0.0  0
 927  CONST_26  N17  C23  C24  C25   180.00   0.0  0
 927  CONST_27  H35  C14  C9   C6      0.00   0.0  0
 927  CONST_28  H10  C10  C9   C6      0.00   0.0  0
 927  CONST_29  H36  C11  N12  C13   180.00   0.0  0
 927  CONST_30  H27  C37  C23  C24   180.00   0.0  0
 927  CONST_31  H19  C26  C25  C24   180.00   0.0  0
 927  CONST_32  H18  C24  C25  C26   180.00   0.0  0
 927  CONST_33  H21  C35  C36  C31   180.00   0.0  0
 927  CONST_34  H23  C33  C32  C31   180.00   0.0  0
 927  CONST_35  H24  C32  C31  C36   180.00   0.0  0
 927  CONST_36  H22  C34  C35  C36   180.00   0.0  0
 927  CONST_37  H20  C36  C35  C34   180.00   0.0  0
 927  CONST_38  H26  C25  C26  C27   180.00   0.0  0
 927  CONST_39  H11  C13  C14  C9    180.00   0.0  0
 927  CONST_40  C27  N28  C29  C31   180.00   0.0  0
 927  CONST_47  H25  N28  C27  C26   180.00   0.0  0
 927  CONST_48  C27  N28  C29  O30     0.00   0.0  0
 927  CONST_50  C3   N2   C15  O16     0.00   0.0  0
 927  CONST_52  C3   N2   C15  N17   180.00   0.0  0
 927  Var_01    C3   C8   C7   C6     57.23  30.0  1
 927  Var_02    C3   C4   C5   C6    -55.59  30.0  1
 927  Var_03    C36  C31  C29  O30  -149.87  30.0  2
 927  Var_04    C19  C18  N17  C23   -63.96  30.0  2
 927  Var_05    H31  C1   N2   C3    -82.71  30.0  3
 927  Var_06    C18  C19  C20  C21  -179.97   0.0  2
 927  Var_07    N17  C18  C19  C20   125.86  30.0  2
 927  Var_08    H15  C22  C20  C21    57.69  30.0  3
 927  Var_09    H12  C21  C20  C22   -60.40  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
 927  chir_01  C6  C7  C9  C5  negativ
 927  chir_02  C3  N2  C4  C8  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
 927  plan-1  C20  0.020
 927  plan-1  C21  0.020
 927  plan-1  C22  0.020
 927  plan-1  C18  0.020
 927  plan-1  C19  0.020
 927  plan-1  H30  0.020
 927  plan-2  C29  0.020
 927  plan-2  C31  0.020
 927  plan-2  C36  0.020
 927  plan-2  C35  0.020
 927  plan-2  C34  0.020
 927  plan-2  C33  0.020
 927  plan-2  C32  0.020
 927  plan-2  H20  0.020
 927  plan-2  H21  0.020
 927  plan-2  H22  0.020
 927  plan-2  H23  0.020
 927  plan-2  H24  0.020
 927  plan-3  C24  0.020
 927  plan-3  C26  0.020
 927  plan-3  C27  0.020
 927  plan-3  C25  0.020
 927  plan-3  C37  0.020
 927  plan-3  C23  0.020
 927  plan-3  N17  0.020
 927  plan-3  H18  0.020
 927  plan-3  H19  0.020
 927  plan-3  H26  0.020
 927  plan-3  H27  0.020
 927  plan-3  N28  0.020
 927  plan-4  C6   0.020
 927  plan-4  C10  0.020
 927  plan-4  N12  0.020
 927  plan-4  C13  0.020
 927  plan-4  C9   0.020
 927  plan-4  C14  0.020
 927  plan-4  C11  0.020
 927  plan-4  H10  0.020
 927  plan-4  H11  0.020
 927  plan-4  H35  0.020
 927  plan-4  H36  0.020
 927  plan-5  C23  0.020
 927  plan-5  N17  0.020
 927  plan-5  C18  0.020
 927  plan-5  O16  0.020
 927  plan-5  N2   0.020
 927  plan-5  C1   0.020
 927  plan-5  C3   0.020
 927  plan-5  C15  0.020
 927  plan-6  O30  0.020
 927  plan-6  C29  0.020
 927  plan-6  C31  0.020
 927  plan-6  C27  0.020
 927  plan-6  H25  0.020
 927  plan-6  N28  0.020

