# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 20:44:57 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5
#
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
 04L  04L  2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide  ligand  59  36  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_04L
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
 04L  C1    C  CR5   0   0.499    6.2918  -1.0063   0.2658
 04L  N2    N  NR15  0  -0.719    5.6172  -1.4364   1.3687
 04L  N3    N  N     0  -0.483    5.5824  -0.1854  -0.4702
 04L  C4    C  CR56  0   0.443    4.3862  -0.8458   1.3394
 04L  C5    C  C     0   0.495    0.6390   2.2380  -0.2172
 04L  C6    C  CR56  0   0.141    4.3845  -0.0642   0.1756
 04L  C7    C  CR6   0  -0.068   -0.7850   2.6835  -0.1108
 04L  N8    N  N     0  -0.408    3.3949  -0.9624   2.1983
 04L  C10   C  CR16  0  -0.317    3.2464   0.6691  -0.1366
 04L  C11   C  C     0   0.578   -5.4169   1.0757  -0.1114
 04L  C12   C  C1    0  -0.438   -6.0466  -0.2549  -0.2409
 04L  C14   C  CR6   0   0.292    2.1874   0.5652   0.7599
 04L  C15   C  C1    0  -0.223   -7.3739  -0.3930  -0.1598
 04L  C16   C  CR16  0  -0.383   -1.7866   1.7242  -0.1667
 04L  C17   C  CR6   0   0.015    7.6568  -1.4200  -0.0489
 04L  O18   O  O     0  -0.454    1.4238   2.7571  -0.9900
 04L  C19   C  CR6   0   0.081   -1.0994   4.0439   0.0011
 04L  C20   C  CR6   0   0.388   -3.1362   2.0757  -0.1189
 04L  O21   O  O     0  -0.473   -6.0537   2.1032   0.0621
 04L  C22   C  CR16  0  -0.168    2.3182  -0.2563   1.8983
 04L  C23   C  CR16  0  -0.287   -2.4486   4.3705   0.0675
 04L  C24   C  CR16  0  -0.299   -3.4620   3.4250   0.0055
 04L  C25   C  CR6   0   0.150   -8.1307  -1.6363  -0.2659
 04L  C26   C  CH3   0  -0.730   -0.0605   5.1258   0.0720
 04L  C27   C  CR16  0  -0.298    8.2868  -2.4600   0.6351
 04L  C28   C  CR16  0  -0.286    8.3468  -0.7583  -1.0665
 04L  C29   C  CR16  0  -0.316   -7.5310  -2.8792  -0.4979
 04L  C30   C  CR16  0  -0.305   -9.5200  -1.5824  -0.1281
 04L  C31   C  CR16  0  -0.238    9.5838  -2.8268   0.3103
 04L  C32   C  CR16  0  -0.238    9.6417  -1.1279  -1.3881
 04L  C33   C  CR16  0  -0.233   -8.3000  -4.0260  -0.5883
 04L  C34   C  CR16  0  -0.240  -10.2911  -2.7318  -0.2180
 04L  C35   C  CR16  0  -0.254   10.2654  -2.1622  -0.7002
 04L  C36   C  CR16  0  -0.260   -9.6830  -3.9574  -0.4486
 04L  HN9   H  HNH1  0   0.422    0.2459   0.9409   1.2768
 04L  H10   H  HCR6  0   0.290    3.2050   1.2763  -1.0263
 04L  H12   H  H     0   0.275   -5.4003  -1.1106  -0.3989
 04L  HN13  H  HNH1  0   0.421   -3.6526   0.1203  -0.3342
 04L  H15   H  H     0   0.264   -7.9689   0.5004   0.0041
 04L  H16   H  HCR6  0   0.282   -1.5202   0.6778  -0.2736
 04L  H22   H  HCR6  0   0.276    1.4865  -0.3321   2.5916
 04L  H23   H  HCR6  0   0.257   -2.7297   5.4111   0.1767
 04L  H24   H  HCR6  0   0.284   -4.4876   3.7498   0.0576
 04L  H26   H  HCH3  0   0.252    0.4042   5.3001  -0.8984
 04L  H26A  H  HCH3  0   0.245   -0.5128   6.0622   0.3954
 04L  H26B  H  HCH3  0   0.244    0.7385   4.8860   0.7739
 04L  H27   H  HCR6  0   0.250    7.7746  -3.0052   1.4178
 04L  H28   H  HCR6  0   0.260    7.8644   0.0497  -1.6000
 04L  H29   H  HCR6  0   0.258   -6.4568  -2.9580  -0.6083
 04L  H30   H  HCR6  0   0.261   -9.9993  -0.6280   0.0543
 04L  H31   H  HCR6  0   0.266   10.0609  -3.6359   0.8470
 04L  H32   H  HCR6  0   0.264   10.1688  -0.6056  -2.1754
 04L  H33   H  HCR6  0   0.263   -7.8213  -4.9792  -0.7702
 04L  H34   H  HCR6  0   0.262  -11.3658  -2.6692  -0.1093
 04L  H35   H  HCR6  0   0.266   11.2780  -2.4489  -0.9513
 04L  H36   H  HCR6  0   0.264  -10.2814  -4.8562  -0.5203
 04L  HN2   H  HNR5  0   0.427    5.9622  -2.0398   2.0991
 04L  N9    N  NH1   0  -0.742    0.9570   1.2148   0.6149
 04L  N13   N  NH1   0  -0.776   -4.0599   1.0339  -0.2040

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
 04L  C17  C1    single    1.461  0.020  1.461
 04L  N2   C1    aromatic  1.363  0.020  1.363
 04L  C1   N3    aromatic  1.311  0.020  1.311
 04L  N2   C4    aromatic  1.366  0.020  1.366
 04L  N3   C6    aromatic  1.366  0.020  1.366
 04L  C4   N8    aromatic  1.317  0.020  1.317
 04L  C4   C6    aromatic  1.402  0.020  1.402
 04L  N9   C5    single    1.357  0.020  1.357
 04L  O18  C5    double    1.218  0.020  1.218
 04L  C5   C7    single    1.496  0.020  1.496
 04L  C6   C10   aromatic  1.389  0.020  1.389
 04L  C7   C19   aromatic  1.401  0.020  1.401
 04L  C7   C16   aromatic  1.388  0.020  1.388
 04L  N8   C22   aromatic  1.322  0.020  1.322
 04L  C14  N9    single    1.399  0.020  1.399
 04L  N9   HN9   single    0.860  0.020  1.020
 04L  C10  C14   aromatic  1.391  0.020  1.391
 04L  C10  H10   single    0.930  0.020  1.080
 04L  O21  C11   double    1.221  0.020  1.221
 04L  C11  N13   single    1.361  0.020  1.361
 04L  C11  C12   single    1.478  0.020  1.478
 04L  C15  C12   double    1.337  0.020  1.337
 04L  C12  H12   single    0.930  0.020  1.080
 04L  C20  N13   single    1.395  0.020  1.395
 04L  N13  HN13  single    0.860  0.020  1.020
 04L  C22  C14   aromatic  1.410  0.020  1.410
 04L  C15  C25   single    1.459  0.020  1.459
 04L  C15  H15   single    0.930  0.020  1.080
 04L  C16  C20   aromatic  1.396  0.020  1.396
 04L  C16  H16   single    0.930  0.020  1.080
 04L  C27  C17   aromatic  1.395  0.020  1.395
 04L  C17  C28   aromatic  1.396  0.020  1.396
 04L  C26  C19   single    1.502  0.020  1.502
 04L  C19  C23   aromatic  1.390  0.020  1.390
 04L  C20  C24   aromatic  1.394  0.020  1.394
 04L  C22  H22   single    0.930  0.020  1.080
 04L  C23  C24   aromatic  1.387  0.020  1.387
 04L  C23  H23   single    0.930  0.020  1.080
 04L  C24  H24   single    0.930  0.020  1.080
 04L  C29  C25   aromatic  1.399  0.020  1.399
 04L  C25  C30   aromatic  1.397  0.020  1.397
 04L  C26  H26   single    0.970  0.020  1.090
 04L  C26  H26A  single    0.970  0.020  1.090
 04L  C26  H26B  single    0.970  0.020  1.090
 04L  C31  C27   aromatic  1.386  0.020  1.386
 04L  C27  H27   single    0.930  0.020  1.080
 04L  C32  C28   aromatic  1.384  0.020  1.384
 04L  C28  H28   single    0.930  0.020  1.080
 04L  C29  C33   aromatic  1.384  0.020  1.384
 04L  C29  H29   single    0.930  0.020  1.080
 04L  C30  C34   aromatic  1.387  0.020  1.387
 04L  C30  H30   single    0.930  0.020  1.080
 04L  C31  C35   aromatic  1.388  0.020  1.388
 04L  C31  H31   single    0.930  0.020  1.080
 04L  C35  C32   aromatic  1.390  0.020  1.390
 04L  C32  H32   single    0.930  0.020  1.080
 04L  C33  C36   aromatic  1.392  0.020  1.392
 04L  C33  H33   single    0.930  0.020  1.080
 04L  C36  C34   aromatic  1.388  0.020  1.388
 04L  C34  H34   single    0.930  0.020  1.080
 04L  C35  H35   single    0.930  0.020  1.080
 04L  C36  H36   single    0.930  0.020  1.080
 04L  N2   HN2   single    0.860  0.020  1.020

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
 04L  C17   C1   N3    124.20  3.000
 04L  N3    C1   N2    112.59  3.000
 04L  C17   C1   N2    123.21  3.000
 04L  HN2   N2   C4    125.65  3.000
 04L  HN2   N2   C1    127.29  3.000
 04L  C4    N2   C1    107.00  3.000
 04L  C6    N3   C1    105.34  3.000
 04L  N8    C4   C6    126.15  3.000
 04L  C6    C4   N2    105.07  3.000
 04L  N8    C4   N2    128.78  3.000
 04L  O18   C5   N9    124.04  3.000
 04L  O18   C5   C7    122.12  3.000
 04L  N9    C5   C7    113.84  3.000
 04L  C10   C6   C4    118.80  3.000
 04L  C10   C6   N3    131.21  3.000
 04L  C4    C6   N3    109.99  3.000
 04L  C19   C7   C16   120.83  3.000
 04L  C16   C7   C5    118.57  3.000
 04L  C19   C7   C5    120.57  3.000
 04L  C22   N8   C4    114.70  3.000
 04L  H10   C10  C14   123.00  3.000
 04L  H10   C10  C6    120.95  3.000
 04L  C14   C10  C6    116.06  3.000
 04L  O21   C11  N13   123.74  3.000
 04L  N13   C11  C12   113.04  3.000
 04L  O21   C11  C12   123.22  3.000
 04L  H12   C12  C15   121.28  3.000
 04L  H12   C12  C11   118.00  3.000
 04L  C15   C12  C11   120.72  3.000
 04L  C22   C14  C10   119.55  3.000
 04L  C22   C14  N9    115.84  3.000
 04L  C10   C14  N9    124.61  3.000
 04L  H15   C15  C25   115.33  3.000
 04L  H15   C15  C12   117.91  3.000
 04L  C25   C15  C12   126.76  3.000
 04L  H16   C16  C20   118.93  3.000
 04L  H16   C16  C7    119.56  3.000
 04L  C20   C16  C7    121.49  3.000
 04L  C28   C17  C27   119.17  3.000
 04L  C28   C17  C1    118.99  3.000
 04L  C27   C17  C1    121.84  3.000
 04L  C26   C19  C23   120.00  3.000
 04L  C23   C19  C7    116.74  3.000
 04L  C26   C19  C7    123.24  3.000
 04L  C24   C20  C16   118.23  3.000
 04L  C24   C20  N13   125.01  3.000
 04L  C16   C20  N13   116.75  3.000
 04L  H22   C22  C14   119.03  3.000
 04L  H22   C22  N8    116.22  3.000
 04L  C14   C22  N8    124.74  3.000
 04L  H23   C23  C24   118.01  3.000
 04L  H23   C23  C19   118.85  3.000
 04L  C24   C23  C19   123.15  3.000
 04L  H24   C24  C23   119.20  3.000
 04L  H24   C24  C20   121.26  3.000
 04L  C23   C24  C20   119.54  3.000
 04L  C30   C25  C29   118.47  3.000
 04L  C30   C25  C15   118.40  3.000
 04L  C29   C25  C15   123.13  3.000
 04L  H26B  C26  H26A  107.59  3.000
 04L  H26B  C26  H26   107.21  3.000
 04L  H26A  C26  H26   107.70  3.000
 04L  H26B  C26  C19   112.27  3.000
 04L  H26A  C26  C19   110.26  3.000
 04L  H26   C26  C19   111.60  3.000
 04L  H27   C27  C31   118.60  3.000
 04L  H27   C27  C17   121.08  3.000
 04L  C31   C27  C17   120.32  3.000
 04L  H28   C28  C32   120.13  3.000
 04L  H28   C28  C17   119.54  3.000
 04L  C32   C28  C17   120.33  3.000
 04L  H29   C29  C33   118.98  3.000
 04L  H29   C29  C25   120.44  3.000
 04L  C33   C29  C25   120.58  3.000
 04L  H30   C30  C34   119.67  3.000
 04L  H30   C30  C25   119.37  3.000
 04L  C34   C30  C25   120.96  3.000
 04L  H31   C31  C35   120.17  3.000
 04L  H31   C31  C27   119.62  3.000
 04L  C35   C31  C27   120.20  3.000
 04L  H32   C32  C35   120.06  3.000
 04L  H32   C32  C28   119.72  3.000
 04L  C35   C32  C28   120.22  3.000
 04L  H33   C33  C36   120.00  3.000
 04L  H33   C33  C29   119.68  3.000
 04L  C36   C33  C29   120.33  3.000
 04L  H34   C34  C36   120.21  3.000
 04L  H34   C34  C30   119.85  3.000
 04L  C36   C34  C30   119.94  3.000
 04L  H35   C35  C32   120.15  3.000
 04L  H35   C35  C31   120.11  3.000
 04L  C32   C35  C31   119.75  3.000
 04L  H36   C36  C34   120.15  3.000
 04L  H36   C36  C33   120.13  3.000
 04L  C34   C36  C33   119.72  3.000
 04L  HN9   N9   C14   115.19  3.000
 04L  HN9   N9   C5    116.21  3.000
 04L  C14   N9   C5    128.32  3.000
 04L  HN13  N13  C20   114.64  3.000
 04L  HN13  N13  C11   116.05  3.000
 04L  C20   N13  C11   129.29  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
 04L  CONST_01  C31   C27  C17  C1    180.00   0.0  0
 04L  CONST_02  C32   C28  C17  C1    180.00   0.0  0
 04L  CONST_03  N8    C4   N2   C1    180.00   0.0  0
 04L  CONST_04  C6    C4   N2   C1      0.00   0.0  0
 04L  CONST_05  C4    C6   N3   C1      0.00   0.0  0
 04L  CONST_06  C10   C6   N3   C1    180.00   0.0  0
 04L  CONST_07  C27   C17  C1   N2      0.00   0.0  0
 04L  CONST_08  C28   C17  C1   N2    180.00   0.0  0
 04L  CONST_09  C6    N3   C1   N2      0.00   0.0  0
 04L  CONST_10  C22   N8   C4   N2    180.00   0.0  0
 04L  CONST_11  N3    C6   C4   N2      0.00   0.0  0
 04L  CONST_12  C10   C6   C4   N2    180.00   0.0  0
 04L  CONST_13  C27   C17  C1   N3    180.00   0.0  0
 04L  CONST_14  C28   C17  C1   N3      0.00   0.0  0
 04L  CONST_15  C4    N2   C1   N3      0.00   0.0  0
 04L  CONST_16  N8    C4   C6   N3    180.00   0.0  0
 04L  CONST_17  C14   C10  C6   N3    180.00   0.0  0
 04L  CONST_18  C17   C1   N2   C4    180.00   0.0  0
 04L  CONST_19  C14   C22  N8   C4      0.00   0.0  0
 04L  CONST_20  C14   C10  C6   C4      0.00   0.0  0
 04L  CONST_21  C17   C1   N3   C6    180.00   0.0  0
 04L  CONST_22  C22   N8   C4   C6      0.00   0.0  0
 04L  CONST_23  C22   C14  C10  C6      0.00   0.0  0
 04L  CONST_24  C24   C23  C19  C7      0.00   0.0  0
 04L  CONST_25  C24   C20  C16  C7      0.00   0.0  0
 04L  CONST_26  C10   C6   C4   N8      0.00   0.0  0
 04L  CONST_27  C10   C14  C22  N8      0.00   0.0  0
 04L  CONST_28  C23   C19  C7   C16     0.00   0.0  0
 04L  CONST_29  C23   C24  C20  C16     0.00   0.0  0
 04L  CONST_30  C35   C31  C27  C17     0.00   0.0  0
 04L  CONST_31  C35   C32  C28  C17     0.00   0.0  0
 04L  CONST_32  C20   C16  C7   C19     0.00   0.0  0
 04L  CONST_33  C20   C24  C23  C19     0.00   0.0  0
 04L  CONST_34  C36   C33  C29  C25     0.00   0.0  0
 04L  CONST_35  C36   C34  C30  C25     0.00   0.0  0
 04L  CONST_36  C32   C28  C17  C27     0.00   0.0  0
 04L  CONST_37  C32   C35  C31  C27     0.00   0.0  0
 04L  CONST_38  C31   C27  C17  C28     0.00   0.0  0
 04L  CONST_39  C31   C35  C32  C28     0.00   0.0  0
 04L  CONST_40  C34   C30  C25  C29     0.00   0.0  0
 04L  CONST_41  C34   C36  C33  C29     0.00   0.0  0
 04L  CONST_42  C33   C29  C25  C30     0.00   0.0  0
 04L  CONST_43  C33   C36  C34  C30     0.00   0.0  0
 04L  CONST_44  C23   C19  C7   C5    180.00   0.0  0
 04L  CONST_45  C20   C16  C7   C5    180.00   0.0  0
 04L  CONST_46  N9    C14  C10  C6    180.00   0.0  0
 04L  CONST_47  N13   C20  C16  C7    180.00   0.0  0
 04L  CONST_48  N9    C14  C22  N8    180.00   0.0  0
 04L  CONST_49  C23   C24  C20  N13   180.00   0.0  0
 04L  CONST_50  C33   C29  C25  C15   180.00   0.0  0
 04L  CONST_51  C34   C30  C25  C15   180.00   0.0  0
 04L  CONST_52  C26   C19  C7   C16   180.00   0.0  0
 04L  CONST_53  C26   C19  C23  C24   180.00   0.0  0
 04L  CONST_54  H27   C27  C17  C1      0.00   0.0  0
 04L  CONST_55  H28   C28  C17  C1      0.00   0.0  0
 04L  CONST_56  HN2   N2   C1   N3    180.00   0.0  0
 04L  CONST_57  H10   C10  C6   N3      0.00   0.0  0
 04L  CONST_58  H22   C22  N8   C4    180.00   0.0  0
 04L  CONST_59  H23   C23  C19  C7    180.00   0.0  0
 04L  CONST_60  H24   C24  C20  C16   180.00   0.0  0
 04L  CONST_61  H31   C31  C27  C17   180.00   0.0  0
 04L  CONST_62  H32   C32  C28  C17   180.00   0.0  0
 04L  CONST_63  H16   C16  C7   C19   180.00   0.0  0
 04L  CONST_64  H33   C33  C29  C25   180.00   0.0  0
 04L  CONST_65  H34   C34  C30  C25   180.00   0.0  0
 04L  CONST_66  H35   C35  C31  C27   180.00   0.0  0
 04L  CONST_67  H30   C30  C25  C29   180.00   0.0  0
 04L  CONST_68  H36   C36  C33  C29   180.00   0.0  0
 04L  CONST_69  H29   C29  C25  C30   180.00   0.0  0
 04L  CONST_70  C14   N9   C5   C7    180.00   0.0  0
 04L  CONST_71  C10   C14  N9   C5      0.00   0.0  0
 04L  CONST_72  C22   C14  N9   C5    180.00   0.0  0
 04L  CONST_73  C16   C20  N13  C11   180.00   0.0  0
 04L  CONST_74  C24   C20  N13  C11     0.00   0.0  0
 04L  CONST_75  HN9   N9   C14  C10   180.00   0.0  0
 04L  CONST_76  HN13  N13  C20  C16     0.00   0.0  0
 04L  CONST_77  C20   N13  C11  C12   180.00   0.0  0
 04L  CONST_78  O18   C5   N9   C14     0.00   0.0  0
 04L  CONST_79  O21   C11  N13  C20     0.00   0.0  0
 04L  Var_01    C19   C7   C5   N9    132.36  30.0  2
 04L  Var_02    C29   C25  C15  C12    -1.19  30.0  2
 04L  Var_03    H26   C26  C19  C7     74.08  30.0  2
 04L  Var_04    C25   C15  C12  C11  -179.89   0.0  2
 04L  Var_05    C15   C12  C11  N13   179.34  30.0  2

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
 04L  plan-1  C5    0.020
 04L  plan-1  C7    0.020
 04L  plan-1  C16   0.020
 04L  plan-1  C19   0.020
 04L  plan-1  C20   0.020
 04L  plan-1  C23   0.020
 04L  plan-1  C24   0.020
 04L  plan-1  C26   0.020
 04L  plan-1  H16   0.020
 04L  plan-1  H23   0.020
 04L  plan-1  H24   0.020
 04L  plan-1  N13   0.020
 04L  plan-2  C11   0.020
 04L  plan-2  C12   0.020
 04L  plan-2  C15   0.020
 04L  plan-2  C25   0.020
 04L  plan-2  H12   0.020
 04L  plan-2  H15   0.020
 04L  plan-3  C1    0.020
 04L  plan-3  C17   0.020
 04L  plan-3  C27   0.020
 04L  plan-3  C28   0.020
 04L  plan-3  C31   0.020
 04L  plan-3  C32   0.020
 04L  plan-3  C35   0.020
 04L  plan-3  H27   0.020
 04L  plan-3  H28   0.020
 04L  plan-3  H31   0.020
 04L  plan-3  H32   0.020
 04L  plan-3  H35   0.020
 04L  plan-4  C15   0.020
 04L  plan-4  C25   0.020
 04L  plan-4  C29   0.020
 04L  plan-4  C30   0.020
 04L  plan-4  C33   0.020
 04L  plan-4  C34   0.020
 04L  plan-4  C36   0.020
 04L  plan-4  H29   0.020
 04L  plan-4  H30   0.020
 04L  plan-4  H33   0.020
 04L  plan-4  H34   0.020
 04L  plan-4  H36   0.020
 04L  plan-5  C1    0.020
 04L  plan-5  N2    0.020
 04L  plan-5  N3    0.020
 04L  plan-5  C4    0.020
 04L  plan-5  C6    0.020
 04L  plan-5  N8    0.020
 04L  plan-5  C10   0.020
 04L  plan-5  C14   0.020
 04L  plan-5  C17   0.020
 04L  plan-5  C22   0.020
 04L  plan-5  H10   0.020
 04L  plan-5  H22   0.020
 04L  plan-5  HN2   0.020
 04L  plan-5  N9    0.020
 04L  plan-6  C5    0.020
 04L  plan-6  C7    0.020
 04L  plan-6  C14   0.020
 04L  plan-6  O18   0.020
 04L  plan-6  HN9   0.020
 04L  plan-6  N9    0.020
 04L  plan-7  C11   0.020
 04L  plan-7  C12   0.020
 04L  plan-7  C20   0.020
 04L  plan-7  O21   0.020
 04L  plan-7  HN13  0.020
 04L  plan-7  N13   0.020

