# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 08:55:45 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O)cc4)c5ccc(O)cc5
#
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
 5C6  5C6  4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol  ligand  62  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5C6
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
 5C6  C01  C  CH3   0  -0.660  -0.6262   2.7625  -0.0960
 5C6  C02  C  CH2   0  -0.517  -1.0219   1.9796   1.1559
 5C6  C03  C  C     0   0.050  -1.3107   0.5191   0.8727
 5C6  C04  C  C     0   0.052  -2.4371   0.1118   0.2560
 5C6  C05  C  CR6   0   0.018  -2.6427  -1.2701  -0.2362
 5C6  C06  C  CR16  0  -0.270  -1.6667  -1.9423  -0.9695
 5C6  C07  C  CR16  0  -0.372  -1.8750  -3.2260  -1.4463
 5C6  C08  C  CR6   0   0.338  -3.0801  -3.8772  -1.1951
 5C6  O09  O  OH1   0  -0.633  -3.3383  -5.1278  -1.6290
 5C6  C10  C  CR16  0  -0.323  -4.0746  -3.2163  -0.4775
 5C6  C11  C  CR16  0  -0.283  -3.8544  -1.9286  -0.0197
 5C6  C12  C  CR6   0   0.015  -3.5566   1.0445  -0.0303
 5C6  C13  C  CR16  0  -0.281  -4.2713   1.6688   0.9876
 5C6  C14  C  CR16  0  -0.377  -5.3291   2.5231   0.7105
 5C6  C15  C  CR6   0   0.342  -5.6965   2.7696  -0.6086
 5C6  O16  O  OH1   0  -0.632  -6.7097   3.5940  -0.9430
 5C6  C17  C  CR16  0  -0.326  -5.0029   2.1392  -1.6405
 5C6  C18  C  CR16  0  -0.271  -3.9564   1.2839  -1.3456
 5C6  C19  C  CR6   0   0.030  -0.2557  -0.4377   1.2859
 5C6  C20  C  CR16  0  -0.309  -0.5649  -1.5353   2.0901
 5C6  C21  C  CR16  0  -0.226   0.4404  -2.4027   2.4868
 5C6  C22  C  CR16  0  -0.373   1.7570  -2.1867   2.1128
 5C6  C23  C  CR6   0   0.396   2.0860  -1.0842   1.3207
 5C6  N24  N  NH1   0  -0.808   3.4002  -0.9138   0.9124
 5C6  C25  C  CR6   0   0.310   4.0461   0.2900   0.6581
 5C6  C26  C  CR16  0  -0.332   3.6450   1.4809   1.2222
 5C6  C27  C  CR16  0  -0.253   4.3380   2.6756   0.9601
 5C6  C28  C  CR16  0  -0.343   5.4481   2.6852   0.1627
 5C6  C29  C  CR66  0   0.106   5.8979   1.4834  -0.4308
 5C6  C30  C  CR16  0  -0.314   7.0417   1.4618  -1.2637
 5C6  C31  C  CR16  0  -0.256   7.4554   0.3053  -1.8652
 5C6  C32  C  CR16  0  -0.253   6.7313  -0.8868  -1.6693
 5C6  C33  C  CR16  0  -0.303   5.6247  -0.9001  -0.8629
 5C6  C34  C  CR66  0   0.031   5.1853   0.2745  -0.2076
 5C6  C35  C  CR16  0  -0.382   1.0673  -0.2214   0.9123
 5C6  H1   H  HCH3  0   0.224   0.2605   2.3458  -0.5761
 5C6  H2   H  HCH3  0   0.232  -1.4304   2.7559  -0.8316
 5C6  H3   H  HCH3  0   0.232  -0.4067   3.8012   0.1540
 5C6  H4   H  HCH2  0   0.240  -0.2240   2.0514   1.8976
 5C6  H5   H  HCH2  0   0.256  -1.8890   2.4603   1.6084
 5C6  H8   H  HCR6  0   0.252  -0.7248  -1.4546  -1.1851
 5C6  H9   H  HCR6  0   0.267  -1.0977  -3.7174  -2.0207
 5C6  H10  H  HOH1  0   0.473  -2.5794  -5.4789  -2.1077
 5C6  H11  H  HCR6  0   0.260  -5.0187  -3.7103  -0.2836
 5C6  H12  H  HCR6  0   0.247  -4.6438  -1.4286   0.5283
 5C6  H13  H  HCR6  0   0.256  -4.0070   1.4801   2.0210
 5C6  H14  H  HCR6  0   0.269  -5.8689   2.9907   1.5266
 5C6  H15  H  HOH1  0   0.473  -7.1145   3.9669  -0.1521
 5C6  H16  H  HCR6  0   0.262  -5.2895   2.3198  -2.6691
 5C6  H17  H  HCR6  0   0.249  -3.4328   0.7961  -2.1591
 5C6  H18  H  HCR6  0   0.241  -1.5861  -1.7061   2.4033
 5C6  H19  H  HCR6  0   0.252   0.2017  -3.2548   3.1105
 5C6  H20  H  HCR6  0   0.257   2.5343  -2.8671   2.4404
 5C6  H21  H  HNH1  0   0.399   3.9995  -1.7109   1.0554
 5C6  H22  H  HCR6  0   0.275   2.7972   1.5037   1.8935
 5C6  H23  H  HCR6  0   0.257   3.9899   3.5914   1.4201
 5C6  H24  H  HCR6  0   0.250   5.9891   3.6045  -0.0235
 5C6  H25  H  HCR6  0   0.255   7.5862   2.3852  -1.4210
 5C6  H26  H  HCR6  0   0.259   8.3314   0.3047  -2.5004
 5C6  H27  H  HCR6  0   0.259   7.0456  -1.7947  -2.1672
 5C6  H28  H  HCR6  0   0.248   5.0753  -1.8250  -0.7474
 5C6  H29  H  HCR6  0   0.267   1.3080   0.6147   0.2689

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
 5C6  O09  C08  single    1.349  0.020  1.349
 5C6  C07  C08  aromatic  1.393  0.020  1.393
 5C6  C07  C06  aromatic  1.385  0.020  1.385
 5C6  C08  C10  aromatic  1.393  0.020  1.393
 5C6  C06  C05  aromatic  1.394  0.020  1.394
 5C6  C10  C11  aromatic  1.384  0.020  1.384
 5C6  C05  C11  aromatic  1.396  0.020  1.396
 5C6  C05  C04  single    1.481  0.020  1.481
 5C6  C04  C12  single    1.485  0.020  1.485
 5C6  C04  C03  double    1.347  0.020  1.347
 5C6  C13  C12  aromatic  1.392  0.020  1.392
 5C6  C13  C14  aromatic  1.388  0.020  1.388
 5C6  C12  C18  aromatic  1.395  0.020  1.395
 5C6  C02  C03  single    1.515  0.020  1.515
 5C6  C02  C01  single    1.529  0.020  1.529
 5C6  C14  C15  aromatic  1.391  0.020  1.391
 5C6  C18  C17  aromatic  1.383  0.020  1.383
 5C6  C15  C17  aromatic  1.394  0.020  1.394
 5C6  C15  O16  single    1.348  0.020  1.348
 5C6  C03  C19  single    1.483  0.020  1.483
 5C6  C31  C30  aromatic  1.368  0.020  1.368
 5C6  C31  C32  aromatic  1.408  0.020  1.408
 5C6  C30  C29  aromatic  1.415  0.020  1.415
 5C6  C32  C33  aromatic  1.369  0.020  1.369
 5C6  C29  C28  aromatic  1.414  0.020  1.414
 5C6  C29  C34  aromatic  1.421  0.020  1.421
 5C6  C28  C27  aromatic  1.367  0.020  1.367
 5C6  C19  C35  aromatic  1.392  0.020  1.392
 5C6  C19  C20  aromatic  1.395  0.020  1.395
 5C6  C33  C34  aromatic  1.415  0.020  1.415
 5C6  C35  C23  aromatic  1.396  0.020  1.396
 5C6  C34  C25  aromatic  1.431  0.020  1.431
 5C6  C27  C26  aromatic  1.406  0.020  1.406
 5C6  C20  C21  aromatic  1.386  0.020  1.386
 5C6  C25  C26  aromatic  1.377  0.020  1.377
 5C6  C25  N24  single    1.390  0.020  1.390
 5C6  C23  N24  single    1.387  0.020  1.387
 5C6  C23  C22  aromatic  1.397  0.020  1.397
 5C6  C21  C22  aromatic  1.386  0.020  1.386
 5C6  C01  H1   single    0.970  0.020  1.090
 5C6  C01  H2   single    0.970  0.020  1.090
 5C6  C01  H3   single    0.970  0.020  1.090
 5C6  C02  H4   single    0.970  0.020  1.090
 5C6  C02  H5   single    0.970  0.020  1.090
 5C6  C06  H8   single    0.930  0.020  1.080
 5C6  C07  H9   single    0.930  0.020  1.080
 5C6  O09  H10  single    0.850  0.020  0.980
 5C6  C10  H11  single    0.930  0.020  1.080
 5C6  C11  H12  single    0.930  0.020  1.080
 5C6  C13  H13  single    0.930  0.020  1.080
 5C6  C14  H14  single    0.930  0.020  1.080
 5C6  O16  H15  single    0.850  0.020  0.980
 5C6  C17  H16  single    0.930  0.020  1.080
 5C6  C18  H17  single    0.930  0.020  1.080
 5C6  C20  H18  single    0.930  0.020  1.080
 5C6  C21  H19  single    0.930  0.020  1.080
 5C6  C22  H20  single    0.930  0.020  1.080
 5C6  N24  H21  single    0.860  0.020  1.020
 5C6  C26  H22  single    0.930  0.020  1.080
 5C6  C27  H23  single    0.930  0.020  1.080
 5C6  C28  H24  single    0.930  0.020  1.080
 5C6  C30  H25  single    0.930  0.020  1.080
 5C6  C31  H26  single    0.930  0.020  1.080
 5C6  C32  H27  single    0.930  0.020  1.080
 5C6  C33  H28  single    0.930  0.020  1.080
 5C6  C35  H29  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
 5C6  H3   C01  H2   108.00  3.000
 5C6  H3   C01  H1   107.52  3.000
 5C6  H2   C01  H1   107.48  3.000
 5C6  H3   C01  C02  110.62  3.000
 5C6  H2   C01  C02  111.02  3.000
 5C6  H1   C01  C02  112.03  3.000
 5C6  H5   C02  H4   105.69  3.000
 5C6  H5   C02  C03  110.55  3.000
 5C6  H4   C02  C03  109.25  3.000
 5C6  H5   C02  C01  108.66  3.000
 5C6  H4   C02  C01  109.49  3.000
 5C6  C03  C02  C01  112.95  3.000
 5C6  C19  C03  C04  121.82  3.000
 5C6  C19  C03  C02  115.73  3.000
 5C6  C04  C03  C02  122.43  3.000
 5C6  C12  C04  C05  114.66  3.000
 5C6  C12  C04  C03  121.92  3.000
 5C6  C05  C04  C03  123.38  3.000
 5C6  C11  C05  C06  117.51  3.000
 5C6  C11  C05  C04  120.60  3.000
 5C6  C06  C05  C04  121.84  3.000
 5C6  H8   C06  C07  118.68  3.000
 5C6  H8   C06  C05  119.79  3.000
 5C6  C07  C06  C05  121.52  3.000
 5C6  H9   C07  C08  120.26  3.000
 5C6  H9   C07  C06  119.64  3.000
 5C6  C08  C07  C06  120.09  3.000
 5C6  C10  C08  O09  117.96  3.000
 5C6  C10  C08  C07  119.26  3.000
 5C6  O09  C08  C07  122.77  3.000
 5C6  H10  O09  C08  110.30  3.000
 5C6  H11  C10  C11  120.25  3.000
 5C6  H11  C10  C08  119.88  3.000
 5C6  C11  C10  C08  119.87  3.000
 5C6  H12  C11  C10  118.74  3.000
 5C6  H12  C11  C05  119.55  3.000
 5C6  C10  C11  C05  121.71  3.000
 5C6  C18  C12  C13  117.73  3.000
 5C6  C18  C12  C04  120.36  3.000
 5C6  C13  C12  C04  121.87  3.000
 5C6  H13  C13  C14  118.93  3.000
 5C6  H13  C13  C12  119.62  3.000
 5C6  C14  C13  C12  121.44  3.000
 5C6  H14  C14  C15  120.37  3.000
 5C6  H14  C14  C13  119.65  3.000
 5C6  C15  C14  C13  119.98  3.000
 5C6  C17  C15  O16  117.83  3.000
 5C6  O16  C15  C14  122.81  3.000
 5C6  C17  C15  C14  119.36  3.000
 5C6  H15  O16  C15  110.41  3.000
 5C6  H16  C17  C18  120.39  3.000
 5C6  H16  C17  C15  119.73  3.000
 5C6  C18  C17  C15  119.88  3.000
 5C6  H17  C18  C17  118.94  3.000
 5C6  H17  C18  C12  119.47  3.000
 5C6  C17  C18  C12  121.59  3.000
 5C6  C35  C19  C20  119.19  3.000
 5C6  C20  C19  C03  120.69  3.000
 5C6  C35  C19  C03  120.08  3.000
 5C6  H18  C20  C21  120.21  3.000
 5C6  H18  C20  C19  120.02  3.000
 5C6  C21  C20  C19  119.78  3.000
 5C6  H19  C21  C22  119.19  3.000
 5C6  H19  C21  C20  119.85  3.000
 5C6  C22  C21  C20  120.96  3.000
 5C6  H20  C22  C23  119.87  3.000
 5C6  H20  C22  C21  120.14  3.000
 5C6  C23  C22  C21  119.99  3.000
 5C6  C35  C23  N24  121.97  3.000
 5C6  N24  C23  C22  119.15  3.000
 5C6  C35  C23  C22  118.81  3.000
 5C6  H21  N24  C25  115.78  3.000
 5C6  H21  N24  C23  115.14  3.000
 5C6  C25  N24  C23  126.93  3.000
 5C6  C34  C25  C26  119.27  3.000
 5C6  C26  C25  N24  122.60  3.000
 5C6  C34  C25  N24  118.13  3.000
 5C6  H22  C26  C27  118.96  3.000
 5C6  H22  C26  C25  120.04  3.000
 5C6  C27  C26  C25  120.99  3.000
 5C6  H23  C27  C28  120.21  3.000
 5C6  H23  C27  C26  118.77  3.000
 5C6  C28  C27  C26  121.01  3.000
 5C6  H24  C28  C29  119.37  3.000
 5C6  H24  C28  C27  120.80  3.000
 5C6  C29  C28  C27  119.82  3.000
 5C6  C34  C29  C30  119.00  3.000
 5C6  C34  C29  C28  119.85  3.000
 5C6  C30  C29  C28  121.15  3.000
 5C6  H25  C30  C31  120.32  3.000
 5C6  H25  C30  C29  118.59  3.000
 5C6  C31  C30  C29  121.08  3.000
 5C6  H26  C31  C32  119.83  3.000
 5C6  H26  C31  C30  120.23  3.000
 5C6  C32  C31  C30  119.94  3.000
 5C6  H27  C32  C33  119.84  3.000
 5C6  H27  C32  C31  119.79  3.000
 5C6  C33  C32  C31  120.37  3.000
 5C6  H28  C33  C34  120.17  3.000
 5C6  H28  C33  C32  118.79  3.000
 5C6  C34  C33  C32  121.03  3.000
 5C6  C33  C34  C29  118.54  3.000
 5C6  C33  C34  C25  122.43  3.000
 5C6  C29  C34  C25  119.02  3.000
 5C6  H29  C35  C23  119.29  3.000
 5C6  H29  C35  C19  119.42  3.000
 5C6  C23  C35  C19  121.27  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
 5C6  CONST_01  C08  C07  C06  C05     0.00   0.0  0
 5C6  CONST_02  C08  C10  C11  C05     0.00   0.0  0
 5C6  CONST_03  C10  C08  C07  C06     0.00   0.0  0
 5C6  CONST_04  C10  C11  C05  C06     0.00   0.0  0
 5C6  CONST_05  C11  C10  C08  C07     0.00   0.0  0
 5C6  CONST_06  C11  C05  C06  C07     0.00   0.0  0
 5C6  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 5C6  CONST_08  C15  C17  C18  C12     0.00   0.0  0
 5C6  CONST_09  C17  C18  C12  C13     0.00   0.0  0
 5C6  CONST_10  C17  C15  C14  C13     0.00   0.0  0
 5C6  CONST_11  C18  C12  C13  C14     0.00   0.0  0
 5C6  CONST_12  C18  C17  C15  C14     0.00   0.0  0
 5C6  CONST_13  C22  C23  C35  C19     0.00   0.0  0
 5C6  CONST_14  C22  C21  C20  C19     0.00   0.0  0
 5C6  CONST_15  C23  C35  C19  C20     0.00   0.0  0
 5C6  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 5C6  CONST_17  C35  C19  C20  C21     0.00   0.0  0
 5C6  CONST_18  C35  C23  C22  C21     0.00   0.0  0
 5C6  CONST_19  C30  C29  C34  C25   180.00   0.0  0
 5C6  CONST_20  C28  C29  C34  C25     0.00   0.0  0
 5C6  CONST_21  C32  C33  C34  C25   180.00   0.0  0
 5C6  CONST_22  C28  C27  C26  C25     0.00   0.0  0
 5C6  CONST_23  C29  C28  C27  C26     0.00   0.0  0
 5C6  CONST_24  C29  C34  C25  C26     0.00   0.0  0
 5C6  CONST_25  C33  C34  C25  C26   180.00   0.0  0
 5C6  CONST_26  C30  C29  C28  C27   180.00   0.0  0
 5C6  CONST_27  C34  C29  C28  C27     0.00   0.0  0
 5C6  CONST_28  C34  C25  C26  C27     0.00   0.0  0
 5C6  CONST_29  C31  C30  C29  C28   180.00   0.0  0
 5C6  CONST_30  C33  C34  C29  C28   180.00   0.0  0
 5C6  CONST_31  C32  C31  C30  C29     0.00   0.0  0
 5C6  CONST_32  C32  C33  C34  C29     0.00   0.0  0
 5C6  CONST_33  C33  C32  C31  C30     0.00   0.0  0
 5C6  CONST_34  C33  C34  C29  C30     0.00   0.0  0
 5C6  CONST_35  C34  C29  C30  C31     0.00   0.0  0
 5C6  CONST_36  C34  C33  C32  C31     0.00   0.0  0
 5C6  CONST_37  C23  C35  C19  C03   180.00   0.0  0
 5C6  CONST_38  C21  C20  C19  C03   180.00   0.0  0
 5C6  CONST_39  C07  C06  C05  C04   180.00   0.0  0
 5C6  CONST_40  C10  C11  C05  C04   180.00   0.0  0
 5C6  CONST_41  C14  C13  C12  C04   180.00   0.0  0
 5C6  CONST_42  C17  C18  C12  C04   180.00   0.0  0
 5C6  CONST_43  O09  C08  C07  C06   180.00   0.0  0
 5C6  CONST_44  C11  C10  C08  O09   180.00   0.0  0
 5C6  CONST_45  O16  C15  C14  C13   180.00   0.0  0
 5C6  CONST_46  C18  C17  C15  O16   180.00   0.0  0
 5C6  CONST_47  N24  C23  C35  C19   180.00   0.0  0
 5C6  CONST_48  N24  C23  C22  C21   180.00   0.0  0
 5C6  CONST_49  C29  C34  C25  N24   180.00   0.0  0
 5C6  CONST_50  C33  C34  C25  N24     0.00   0.0  0
 5C6  CONST_51  C27  C26  C25  N24   180.00   0.0  0
 5C6  CONST_52  H9   C07  C06  C05   180.00   0.0  0
 5C6  CONST_53  H11  C10  C11  C05   180.00   0.0  0
 5C6  CONST_54  H12  C11  C05  C06   180.00   0.0  0
 5C6  CONST_55  H8   C06  C07  C08   180.00   0.0  0
 5C6  CONST_56  H14  C14  C13  C12   180.00   0.0  0
 5C6  CONST_57  H16  C17  C18  C12   180.00   0.0  0
 5C6  CONST_58  H17  C18  C12  C13   180.00   0.0  0
 5C6  CONST_59  H13  C13  C14  C15   180.00   0.0  0
 5C6  CONST_60  H19  C21  C20  C19   180.00   0.0  0
 5C6  CONST_61  H29  C35  C19  C20   180.00   0.0  0
 5C6  CONST_62  H20  C22  C21  C20   180.00   0.0  0
 5C6  CONST_63  H18  C20  C21  C22   180.00   0.0  0
 5C6  CONST_64  H28  C33  C34  C25     0.00   0.0  0
 5C6  CONST_65  H23  C27  C26  C25   180.00   0.0  0
 5C6  CONST_66  H24  C28  C27  C26   180.00   0.0  0
 5C6  CONST_67  H25  C30  C29  C28     0.00   0.0  0
 5C6  CONST_68  H22  C26  C27  C28   180.00   0.0  0
 5C6  CONST_69  H26  C31  C30  C29   180.00   0.0  0
 5C6  CONST_70  H27  C32  C31  C30   180.00   0.0  0
 5C6  Var_01    C13  C12  C04  C05   118.64  30.0  2
 5C6  Var_02    C12  C04  C05  C06   131.28  30.0  2
 5C6  Var_03    C25  N24  C23  C22  -149.96  30.0  2
 5C6  Var_04    C34  C25  N24  C23  -156.83  30.0  3
 5C6  Var_05    C19  C03  C04  C05    -9.04   0.0  2
 5C6  Var_06    C35  C19  C03  C02   -50.26  30.0  2
 5C6  Var_07    H1   C01  C02  C03   -58.85  30.0  3

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
 5C6  plan-1  C04  0.020
 5C6  plan-1  C05  0.020
 5C6  plan-1  C06  0.020
 5C6  plan-1  C07  0.020
 5C6  plan-1  C08  0.020
 5C6  plan-1  O09  0.020
 5C6  plan-1  C10  0.020
 5C6  plan-1  C11  0.020
 5C6  plan-1  H8   0.020
 5C6  plan-1  H9   0.020
 5C6  plan-1  H11  0.020
 5C6  plan-1  H12  0.020
 5C6  plan-2  C04  0.020
 5C6  plan-2  C12  0.020
 5C6  plan-2  C13  0.020
 5C6  plan-2  C14  0.020
 5C6  plan-2  C15  0.020
 5C6  plan-2  O16  0.020
 5C6  plan-2  C17  0.020
 5C6  plan-2  C18  0.020
 5C6  plan-2  H13  0.020
 5C6  plan-2  H14  0.020
 5C6  plan-2  H16  0.020
 5C6  plan-2  H17  0.020
 5C6  plan-3  C03  0.020
 5C6  plan-3  C19  0.020
 5C6  plan-3  C20  0.020
 5C6  plan-3  C21  0.020
 5C6  plan-3  C22  0.020
 5C6  plan-3  C23  0.020
 5C6  plan-3  N24  0.020
 5C6  plan-3  C35  0.020
 5C6  plan-3  H18  0.020
 5C6  plan-3  H19  0.020
 5C6  plan-3  H20  0.020
 5C6  plan-3  H29  0.020
 5C6  plan-4  N24  0.020
 5C6  plan-4  C25  0.020
 5C6  plan-4  C26  0.020
 5C6  plan-4  C27  0.020
 5C6  plan-4  C28  0.020
 5C6  plan-4  C29  0.020
 5C6  plan-4  C30  0.020
 5C6  plan-4  C31  0.020
 5C6  plan-4  C32  0.020
 5C6  plan-4  C33  0.020
 5C6  plan-4  C34  0.020
 5C6  plan-4  H22  0.020
 5C6  plan-4  H23  0.020
 5C6  plan-4  H24  0.020
 5C6  plan-4  H25  0.020
 5C6  plan-4  H26  0.020
 5C6  plan-4  H27  0.020
 5C6  plan-4  H28  0.020
 5C6  plan-5  C02  0.020
 5C6  plan-5  C03  0.020
 5C6  plan-5  C04  0.020
 5C6  plan-5  C05  0.020
 5C6  plan-5  C12  0.020
 5C6  plan-5  C19  0.020

