# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 10:23:54 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3ccccc3
#
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
 7UJ  7UJ  '6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid'  ligand  67  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7UJ
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
 7UJ  C4   C  CR16  0  -0.293   1.9121   5.5031  -0.1993
 7UJ  C5   C  CR6   0   0.019   1.7325   4.1618  -0.4986
 7UJ  C6   C  CH2   0  -0.394   0.8454   3.7481  -1.6431
 7UJ  C7   C  CH2   0  -0.170   2.8885   0.8908   0.6185
 7UJ  C8   C  CH2   0  -0.455   2.4748  -0.4424   0.0316
 7UJ  C10  C  CH2   0  -0.418   2.7450  -2.9554   0.2057
 7UJ  C13  C  CH1   0  -0.110  -1.3598   3.4624  -0.4642
 7UJ  C15  C  CH3   0  -0.662  -1.9049   4.7349  -1.1052
 7UJ  C17  C  CR6   0  -0.102  -1.3210   0.6763  -1.2344
 7UJ  C20  C  CR16  0  -0.304  -3.0477  -0.9529  -1.6492
 7UJ  C21  C  CR6   0   0.090  -3.0246  -1.3602  -0.3138
 7UJ  C22  C  CR16  0  -0.301  -2.1304  -0.7278   0.5507
 7UJ  C24  C  CR16  0  -0.310  -4.4687  -2.3867   1.4479
 7UJ  C26  C  CR16  0  -0.239  -5.0546  -4.5398  -0.1949
 7UJ  C28  C  CR16  0  -0.240  -5.3031  -3.3981   1.9004
 7UJ  O3   O  O     0  -0.488   0.4160   1.2555  -2.6815
 7UJ  C16  C  C     0   0.556  -0.3201   1.6453  -1.7851
 7UJ  C19  C  CR16  0  -0.257  -2.1954   0.0372  -2.1077
 7UJ  C23  C  CR6   0   0.088  -3.9145  -2.4356   0.1674
 7UJ  C25  C  CR16  0  -0.310  -4.2203  -3.5281  -0.6467
 7UJ  C27  C  CR16  0  -0.266  -5.5998  -4.4794   1.0810
 7UJ  C18  C  CR16  0  -0.238  -1.2955   0.2816   0.0995
 7UJ  N    N  NT    0  -0.448  -0.2621   2.8878  -1.2534
 7UJ  C14  C  CH3   0  -0.655  -1.0120   3.6999   1.0026
 7UJ  C3   C  CR16  0  -0.274   2.7285   5.9145   0.8486
 7UJ  C2   C  CR16  0  -0.253   3.3765   4.9568   1.6092
 7UJ  C1   C  CR16  0  -0.384   3.2246   3.6038   1.3245
 7UJ  C    C  CR6   0   0.377   2.4092   3.2022   0.2702
 7UJ  O    O  O2    0  -0.466   2.2113   1.9198  -0.0817
 7UJ  C9   C  CH2   0  -0.426   3.2008  -1.5940   0.7143
 7UJ  C11  C  CH2   0  -0.581   3.4895  -4.0849   0.8969
 7UJ  C12  C  C     0   0.550   3.0759  -5.4568   0.4438
 7UJ  O1   O  O     0  -0.446   2.2318  -5.6933  -0.3844
 7UJ  O2   O  OH1   0  -0.598   3.7590  -6.4107   1.0716
 7UJ  H3   H  HCR6  0   0.250   1.3921   6.2447  -0.7953
 7UJ  H4   H  HCH2  0   0.263   0.4650   4.6456  -2.1347
 7UJ  H5   H  HCH2  0   0.280   1.4272   3.2161  -2.3937
 7UJ  H7   H  HCH2  0   0.217   2.6359   0.9248   1.6848
 7UJ  H6   H  HCH2  0   0.220   3.9741   1.0240   0.5348
 7UJ  H8   H  HCH2  0   0.231   1.3944  -0.5696   0.1452
 7UJ  H9   H  HCH2  0   0.231   2.6808  -0.4535  -1.0420
 7UJ  H13  H  HCH2  0   0.227   1.6698  -3.0618   0.3710
 7UJ  H12  H  HCH2  0   0.229   2.9005  -3.0134  -0.8747
 7UJ  H16  H  HCH1  0   0.263  -2.1668   2.7317  -0.4935
 7UJ  H20  H  HCH3  0   0.240  -2.1536   4.5797  -2.1555
 7UJ  H21  H  HCH3  0   0.245  -2.8151   5.0325  -0.5848
 7UJ  H22  H  HCH3  0   0.224  -1.2066   5.5698  -1.0354
 7UJ  H25  H  HCR6  0   0.258  -3.7450  -1.4077  -2.3415
 7UJ  H26  H  HCR6  0   0.258  -2.0642  -1.0386   1.5856
 7UJ  H29  H  HCR6  0   0.259  -5.2739  -5.3800  -0.8410
 7UJ  H31  H  HCR6  0   0.259  -5.7277  -3.3366   2.8939
 7UJ  H24  H  HCR6  0   0.261  -2.2270   0.3249  -3.1509
 7UJ  H28  H  HCR6  0   0.255  -3.7877  -3.6028  -1.6366
 7UJ  H30  H  HCR6  0   0.258  -6.2499  -5.2692   1.4341
 7UJ  H23  H  HCR6  0   0.264  -0.6034   0.7441   0.7919
 7UJ  H18  H  HCH3  0   0.237  -0.3157   4.5265   1.1330
 7UJ  H17  H  HCH3  0   0.235  -1.9231   3.9434   1.5510
 7UJ  H19  H  HCH3  0   0.234  -0.5710   2.8165   1.4621
 7UJ  H2   H  HCR6  0   0.250   2.8498   6.9670   1.0669
 7UJ  H1   H  HCR6  0   0.256   4.0116   5.2525   2.4346
 7UJ  H    H  HCR6  0   0.277   3.7518   2.8795   1.9306
 7UJ  H10  H  HCH2  0   0.222   4.2804  -1.4898   0.5635
 7UJ  H11  H  HCH2  0   0.221   3.0385  -1.5391   1.7961
 7UJ  H14  H  HCH2  0   0.277   4.5685  -3.9864   0.7397
 7UJ  H15  H  HCH2  0   0.277   3.3488  -4.0288   1.9813
 7UJ  H32  H  HOH1  0   0.478   3.4707  -7.2822   0.7620
 7UJ  H27  H  HCR6  0   0.255  -4.2632  -1.5422   2.0942

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
 7UJ  C15  C13  single    1.525  0.020  1.525
 7UJ  O1   C12  double    1.206  0.020  1.206
 7UJ  C14  C13  single    1.526  0.020  1.526
 7UJ  C13  N    single    1.469  0.020  1.469
 7UJ  C12  O2   single    1.331  0.020  1.331
 7UJ  C12  C11  single    1.503  0.020  1.503
 7UJ  C3   C2   aromatic  1.384  0.020  1.384
 7UJ  C3   C4   aromatic  1.391  0.020  1.391
 7UJ  C2   C1   aromatic  1.391  0.020  1.391
 7UJ  C4   C5   aromatic  1.386  0.020  1.386
 7UJ  C1   C    aromatic  1.392  0.020  1.392
 7UJ  N    C6   single    1.456  0.020  1.456
 7UJ  N    C16  single    1.353  0.020  1.353
 7UJ  O3   C16  double    1.224  0.020  1.224
 7UJ  C5   C    aromatic  1.403  0.020  1.403
 7UJ  C5   C6   single    1.506  0.020  1.506
 7UJ  C    O    single    1.344  0.020  1.344
 7UJ  C11  C10  single    1.519  0.020  1.519
 7UJ  C9   C10  single    1.523  0.020  1.523
 7UJ  C9   C8   single    1.523  0.020  1.523
 7UJ  O    C7   single    1.417  0.020  1.417
 7UJ  C16  C17  single    1.498  0.020  1.498
 7UJ  C7   C8   single    1.514  0.020  1.514
 7UJ  C17  C18  aromatic  1.391  0.020  1.391
 7UJ  C17  C19  aromatic  1.391  0.020  1.391
 7UJ  C18  C22  aromatic  1.385  0.020  1.385
 7UJ  C19  C20  aromatic  1.385  0.020  1.385
 7UJ  C22  C21  aromatic  1.395  0.020  1.395
 7UJ  C20  C21  aromatic  1.396  0.020  1.396
 7UJ  C21  C23  single    1.476  0.020  1.476
 7UJ  C23  C24  aromatic  1.396  0.020  1.396
 7UJ  C23  C25  aromatic  1.396  0.020  1.396
 7UJ  C24  C28  aromatic  1.387  0.020  1.387
 7UJ  C25  C26  aromatic  1.387  0.020  1.387
 7UJ  C28  C27  aromatic  1.389  0.020  1.389
 7UJ  C26  C27  aromatic  1.389  0.020  1.389
 7UJ  C4   H3   single    0.930  0.020  1.080
 7UJ  C6   H4   single    0.970  0.020  1.090
 7UJ  C6   H5   single    0.970  0.020  1.090
 7UJ  C7   H7   single    0.970  0.020  1.090
 7UJ  C7   H6   single    0.970  0.020  1.090
 7UJ  C8   H8   single    0.970  0.020  1.090
 7UJ  C8   H9   single    0.970  0.020  1.090
 7UJ  C10  H13  single    0.970  0.020  1.090
 7UJ  C10  H12  single    0.970  0.020  1.090
 7UJ  C13  H16  single    0.970  0.020  1.090
 7UJ  C15  H20  single    0.970  0.020  1.090
 7UJ  C15  H21  single    0.970  0.020  1.090
 7UJ  C15  H22  single    0.970  0.020  1.090
 7UJ  C20  H25  single    0.930  0.020  1.080
 7UJ  C22  H26  single    0.930  0.020  1.080
 7UJ  C24  H27  single    0.930  0.020  1.080
 7UJ  C26  H29  single    0.930  0.020  1.080
 7UJ  C28  H31  single    0.930  0.020  1.080
 7UJ  C19  H24  single    0.930  0.020  1.080
 7UJ  C25  H28  single    0.930  0.020  1.080
 7UJ  C27  H30  single    0.930  0.020  1.080
 7UJ  C18  H23  single    0.930  0.020  1.080
 7UJ  C14  H18  single    0.970  0.020  1.090
 7UJ  C14  H17  single    0.970  0.020  1.090
 7UJ  C14  H19  single    0.970  0.020  1.090
 7UJ  C3   H2   single    0.930  0.020  1.080
 7UJ  C2   H1   single    0.930  0.020  1.080
 7UJ  C1   H    single    0.930  0.020  1.080
 7UJ  C9   H10  single    0.970  0.020  1.090
 7UJ  C9   H11  single    0.970  0.020  1.090
 7UJ  C11  H14  single    0.970  0.020  1.090
 7UJ  C11  H15  single    0.970  0.020  1.090
 7UJ  O2   H32  single    0.850  0.020  0.980

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
 7UJ  H3   C4   C3   119.57  3.000
 7UJ  H3   C4   C5   118.75  3.000
 7UJ  C3   C4   C5   121.67  3.000
 7UJ  C    C5   C6   120.83  3.000
 7UJ  C6   C5   C4   120.42  3.000
 7UJ  C    C5   C4   118.75  3.000
 7UJ  H5   C6   H4   106.11  3.000
 7UJ  H5   C6   N    107.61  3.000
 7UJ  H4   C6   N    109.96  3.000
 7UJ  H5   C6   C5   110.09  3.000
 7UJ  H4   C6   C5   108.76  3.000
 7UJ  N    C6   C5   114.02  3.000
 7UJ  H6   C7   H7   107.37  3.000
 7UJ  H6   C7   O    110.31  3.000
 7UJ  H7   C7   O    110.37  3.000
 7UJ  H6   C7   C8   110.35  3.000
 7UJ  H7   C7   C8   109.96  3.000
 7UJ  O    C7   C8   108.49  3.000
 7UJ  H9   C8   H8   106.68  3.000
 7UJ  H9   C8   C9   110.04  3.000
 7UJ  H8   C8   C9   109.66  3.000
 7UJ  H9   C8   C7   109.76  3.000
 7UJ  H8   C8   C7   109.39  3.000
 7UJ  C9   C8   C7   111.20  3.000
 7UJ  H12  C10  H13  106.52  3.000
 7UJ  H12  C10  C11  109.92  3.000
 7UJ  H13  C10  C11  109.93  3.000
 7UJ  H12  C10  C9   109.57  3.000
 7UJ  H13  C10  C9   109.32  3.000
 7UJ  C11  C10  C9   111.46  3.000
 7UJ  H16  C13  C14  107.41  3.000
 7UJ  H16  C13  N    106.07  3.000
 7UJ  C14  C13  N    114.01  3.000
 7UJ  H16  C13  C15  106.48  3.000
 7UJ  N    C13  C15  111.56  3.000
 7UJ  C14  C13  C15  110.83  3.000
 7UJ  H22  C15  H21  107.16  3.000
 7UJ  H22  C15  H20  108.46  3.000
 7UJ  H21  C15  H20  107.95  3.000
 7UJ  H22  C15  C13  112.51  3.000
 7UJ  H21  C15  C13  108.99  3.000
 7UJ  H20  C15  C13  111.57  3.000
 7UJ  C18  C17  C19  118.89  3.000
 7UJ  C19  C17  C16  119.10  3.000
 7UJ  C18  C17  C16  121.58  3.000
 7UJ  H25  C20  C19  119.02  3.000
 7UJ  H25  C20  C21  119.98  3.000
 7UJ  C19  C20  C21  121.00  3.000
 7UJ  C23  C21  C22  120.97  3.000
 7UJ  C23  C21  C20  120.94  3.000
 7UJ  C22  C21  C20  118.09  3.000
 7UJ  H26  C22  C18  118.93  3.000
 7UJ  H26  C22  C21  120.08  3.000
 7UJ  C18  C22  C21  120.98  3.000
 7UJ  H27  C24  C23  119.96  3.000
 7UJ  H27  C24  C28  119.21  3.000
 7UJ  C23  C24  C28  120.82  3.000
 7UJ  H29  C26  C27  120.17  3.000
 7UJ  H29  C26  C25  119.58  3.000
 7UJ  C27  C26  C25  120.25  3.000
 7UJ  H31  C28  C27  120.14  3.000
 7UJ  H31  C28  C24  119.61  3.000
 7UJ  C27  C28  C24  120.25  3.000
 7UJ  N    C16  O3   123.69  3.000
 7UJ  O3   C16  C17  117.72  3.000
 7UJ  N    C16  C17  118.58  3.000
 7UJ  H24  C19  C20  119.42  3.000
 7UJ  H24  C19  C17  120.07  3.000
 7UJ  C20  C19  C17  120.50  3.000
 7UJ  C25  C23  C24  118.38  3.000
 7UJ  C25  C23  C21  120.78  3.000
 7UJ  C24  C23  C21  120.84  3.000
 7UJ  H28  C25  C23  119.96  3.000
 7UJ  H28  C25  C26  119.20  3.000
 7UJ  C23  C25  C26  120.83  3.000
 7UJ  H30  C27  C28  120.27  3.000
 7UJ  H30  C27  C26  120.25  3.000
 7UJ  C28  C27  C26  119.48  3.000
 7UJ  H23  C18  C22  119.22  3.000
 7UJ  H23  C18  C17  120.24  3.000
 7UJ  C22  C18  C17  120.52  3.000
 7UJ  C16  N    C13  122.58  3.000
 7UJ  C16  N    C6   118.05  3.000
 7UJ  C13  N    C6   118.77  3.000
 7UJ  H19  C14  H17  107.89  3.000
 7UJ  H19  C14  H18  107.84  3.000
 7UJ  H17  C14  H18  107.72  3.000
 7UJ  H19  C14  C13  111.82  3.000
 7UJ  H17  C14  C13  109.12  3.000
 7UJ  H18  C14  C13  112.28  3.000
 7UJ  H2   C3   C2   120.66  3.000
 7UJ  H2   C3   C4   120.37  3.000
 7UJ  C2   C3   C4   118.96  3.000
 7UJ  H1   C2   C1   119.06  3.000
 7UJ  H1   C2   C3   120.31  3.000
 7UJ  C1   C2   C3   120.63  3.000
 7UJ  H    C1   C    121.11  3.000
 7UJ  H    C1   C2   118.91  3.000
 7UJ  C    C1   C2   119.98  3.000
 7UJ  O    C    C1   124.03  3.000
 7UJ  O    C    C5   115.97  3.000
 7UJ  C1   C    C5   120.00  3.000
 7UJ  C    O    C7   119.54  3.000
 7UJ  H11  C9   H10  106.10  3.000
 7UJ  H11  C9   C10  109.29  3.000
 7UJ  H10  C9   C10  109.52  3.000
 7UJ  H11  C9   C8   109.53  3.000
 7UJ  H10  C9   C8   109.65  3.000
 7UJ  C10  C9   C8   112.55  3.000
 7UJ  H15  C11  H14  105.32  3.000
 7UJ  H15  C11  C12  108.07  3.000
 7UJ  H14  C11  C12  108.07  3.000
 7UJ  H15  C11  C10  110.46  3.000
 7UJ  H14  C11  C10  110.53  3.000
 7UJ  C12  C11  C10  113.99  3.000
 7UJ  O2   C12  O1   122.87  3.000
 7UJ  O2   C12  C11  111.76  3.000
 7UJ  O1   C12  C11  125.37  3.000
 7UJ  H32  O2   C12  109.96  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
 7UJ  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 7UJ  CONST_02  C1   C    C5   C4      0.00   0.0  0
 7UJ  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 7UJ  CONST_04  C2   C1   C    C5      0.00   0.0  0
 7UJ  CONST_05  C21  C22  C18  C17     0.00   0.0  0
 7UJ  CONST_06  C21  C20  C19  C17     0.00   0.0  0
 7UJ  CONST_07  C18  C17  C19  C20     0.00   0.0  0
 7UJ  CONST_08  C18  C22  C21  C20     0.00   0.0  0
 7UJ  CONST_11  C28  C24  C23  C21   180.00   0.0  0
 7UJ  CONST_12  C26  C25  C23  C21   180.00   0.0  0
 7UJ  CONST_13  C19  C17  C18  C22     0.00   0.0  0
 7UJ  CONST_14  C19  C20  C21  C22     0.00   0.0  0
 7UJ  CONST_17  C26  C25  C23  C24     0.00   0.0  0
 7UJ  CONST_18  C26  C27  C28  C24     0.00   0.0  0
 7UJ  CONST_19  C25  C23  C24  C28     0.00   0.0  0
 7UJ  CONST_20  C25  C26  C27  C28     0.00   0.0  0
 7UJ  CONST_21  C23  C21  C20  C19   180.00   0.0  0
 7UJ  CONST_22  C18  C22  C21  C23   180.00   0.0  0
 7UJ  CONST_23  C27  C28  C24  C23     0.00   0.0  0
 7UJ  CONST_24  C27  C26  C25  C23     0.00   0.0  0
 7UJ  CONST_25  C    C1   C2   C3      0.00   0.0  0
 7UJ  CONST_26  C    C5   C4   C3      0.00   0.0  0
 7UJ  CONST_27  O    C    C5   C4    180.00   0.0  0
 7UJ  CONST_28  C3   C4   C5   C6    180.00   0.0  0
 7UJ  CONST_29  C1   C    C5   C6    180.00   0.0  0
 7UJ  CONST_30  C16  C17  C19  C20   180.00   0.0  0
 7UJ  CONST_31  C16  C17  C18  C22   180.00   0.0  0
 7UJ  CONST_32  O    C    C1   C2    180.00   0.0  0
 7UJ  CONST_33  H1   C2   C3   C4    180.00   0.0  0
 7UJ  CONST_34  H2   C3   C4   C5    180.00   0.0  0
 7UJ  CONST_35  H    C1   C    C5    180.00   0.0  0
 7UJ  CONST_36  H26  C22  C18  C17   180.00   0.0  0
 7UJ  CONST_37  H25  C20  C19  C17   180.00   0.0  0
 7UJ  CONST_38  H23  C18  C22  C21   180.00   0.0  0
 7UJ  CONST_39  H24  C19  C20  C21   180.00   0.0  0
 7UJ  CONST_40  H27  C24  C23  C21     0.00   0.0  0
 7UJ  CONST_41  H28  C25  C23  C21     0.00   0.0  0
 7UJ  CONST_42  H30  C27  C28  C24   180.00   0.0  0
 7UJ  CONST_43  H31  C28  C27  C26   180.00   0.0  0
 7UJ  CONST_44  H29  C26  C27  C28   180.00   0.0  0
 7UJ  CONST_45  H3   C4   C3   C2    180.00   0.0  0
 7UJ  CONST_46  C17  C16  N    C6    180.00   0.0  0
 7UJ  CONST_48  O3   C16  N    C6      0.00   0.0  0
 7UJ  CONST_50  H32  O2   C12  C11   180.00   0.0  0
 7UJ  Var_01    N    C6   C5   C4   -121.09  30.0  2
 7UJ  Var_02    C1   C    O    C7     -1.88  30.0  1
 7UJ  Var_03    C18  C17  C16  O3    118.28  30.0  2
 7UJ  Var_04    C13  N    C6   C5     70.18  30.0  2
 7UJ  Var_05    H7   C7   O    C      58.86  30.0  3
 7UJ  Var_06    C15  C13  N    C6     51.23  30.0  2
 7UJ  Var_07    C10  C9   C8   C7    176.51  30.0  1
 7UJ  Var_08    C11  C10  C9   C8    179.69  30.0  3
 7UJ  Var_09    O1   C12  C11  C10    -0.33  30.0  2
 7UJ  Var_10    C9   C8   C7   O     178.31  30.0  3
 7UJ  Var_11    C12  C11  C10  C9    179.58  30.0  2
 7UJ  Var_12    H18  C14  C13  C15   -55.55  30.0  3
 7UJ  Var_13    H20  C15  C13  N      51.56  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
 7UJ  plan-1  C17  0.020
 7UJ  plan-1  C20  0.020
 7UJ  plan-1  C21  0.020
 7UJ  plan-1  C22  0.020
 7UJ  plan-1  C16  0.020
 7UJ  plan-1  C19  0.020
 7UJ  plan-1  C23  0.020
 7UJ  plan-1  C18  0.020
 7UJ  plan-1  H25  0.020
 7UJ  plan-1  H26  0.020
 7UJ  plan-1  H24  0.020
 7UJ  plan-1  H23  0.020
 7UJ  plan-2  C21  0.020
 7UJ  plan-2  C24  0.020
 7UJ  plan-2  C26  0.020
 7UJ  plan-2  C28  0.020
 7UJ  plan-2  C23  0.020
 7UJ  plan-2  C25  0.020
 7UJ  plan-2  C27  0.020
 7UJ  plan-2  H29  0.020
 7UJ  plan-2  H31  0.020
 7UJ  plan-2  H28  0.020
 7UJ  plan-2  H30  0.020
 7UJ  plan-2  H27  0.020
 7UJ  plan-3  C4   0.020
 7UJ  plan-3  C5   0.020
 7UJ  plan-3  C6   0.020
 7UJ  plan-3  C3   0.020
 7UJ  plan-3  C2   0.020
 7UJ  plan-3  C1   0.020
 7UJ  plan-3  C    0.020
 7UJ  plan-3  O    0.020
 7UJ  plan-3  H3   0.020
 7UJ  plan-3  H2   0.020
 7UJ  plan-3  H1   0.020
 7UJ  plan-3  H    0.020
 7UJ  plan-4  C6   0.020
 7UJ  plan-4  C13  0.020
 7UJ  plan-4  C17  0.020
 7UJ  plan-4  O3   0.020
 7UJ  plan-4  C16  0.020
 7UJ  plan-4  N    0.020
 7UJ  plan-5  C11  0.020
 7UJ  plan-5  C12  0.020
 7UJ  plan-5  O1   0.020
 7UJ  plan-5  O2   0.020
 7UJ  plan-5  H32  0.020

