# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 18:59:59 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cnc(n1Cc2ccccc2OCCCCCC(O)=O)c3ccc(cc3)c4occc4
#
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
 9LU  9LU  '6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid'  ligand  61  33  .  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_9LU
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
 9LU  C4   C  CH2   0  -0.418   5.4702   1.1158  -2.0896
 9LU  C5   C  CH2   0  -0.429   4.8621   1.4639  -0.7371
 9LU  C6   C  CH2   0  -0.457   3.7137   0.5378  -0.3559
 9LU  C7   C  CH2   0  -0.169   3.1190   0.9319   0.9791
 9LU  C10  C  CR16  0  -0.383   1.5589   1.2644   3.3077
 9LU  C13  C  CR16  0  -0.270  -0.5715  -0.4681   3.6829
 9LU  C15  C  CH2   0  -0.359   0.0158  -1.7124   1.5419
 9LU  C17  C  CR5   0   0.268  -1.1524  -3.6334   2.6107
 9LU  C21  C  CR5   0   0.409  -2.4026  -2.3958   1.2775
 9LU  C22  C  CR6   0   0.028  -2.8357  -1.3630   0.3355
 9LU  C24  C  CR16  0  -0.284  -4.2345  -0.7724  -1.5510
 9LU  C26  C  CR5   0   0.400  -4.2491   1.5473  -2.4548
 9LU  C28  C  CR15  0  -0.330  -4.7366   3.3066  -3.7401
 9LU  C2   C  C     0   0.550   7.2336   1.7762  -3.7841
 9LU  C3   C  CH2   0  -0.580   6.6035   2.0615  -2.4500
 9LU  O8   O  O2    0  -0.476   2.0517   0.0442   1.2774
 9LU  C9   C  CR6   0   0.382   1.3140   0.2538   2.3837
 9LU  C11  C  CR16  0  -0.249   0.7329   1.4011   4.4179
 9LU  C12  C  CR16  0  -0.272  -0.3332   0.5410   4.6103
 9LU  C14  C  CR6   0  -0.060   0.2391  -0.6292   2.5702
 9LU  N16  N  NR5   0  -0.498  -1.1493  -2.5239   1.8019
 9LU  C19  C  CR15  0  -0.260  -2.4237  -4.1279   2.5277
 9LU  N20  N  N     0  -0.446  -3.1844  -3.3612   1.7005
 9LU  C23  C  CR16  0  -0.271  -3.7691  -1.7066  -0.6449
 9LU  C25  C  CR6   0   0.005  -3.7819   0.5499  -1.5088
 9LU  C27  C  CR15  0  -0.390  -3.9440   2.8621  -2.6441
 9LU  C29  C  CR15  0   0.001  -5.4614   2.2337  -4.1361
 9LU  O30  O  O     0  -0.417  -5.1730   1.1675  -3.3650
 9LU  C31  C  CR16  0  -0.314  -2.8598   0.8985  -0.5196
 9LU  C32  C  CR16  0  -0.274  -2.3988  -0.0372   0.3880
 9LU  O33  O  OH1   0  -0.598   8.2072   2.6383  -4.0657
 9LU  H1   H  HCH2  0   0.229   5.8359   0.0861  -2.0707
 9LU  H2   H  HCH2  0   0.229   4.6939   1.1570  -2.8578
 9LU  H3   H  HCH2  0   0.223   5.6386   1.4231   0.0339
 9LU  H4   H  HCH2  0   0.222   4.5055   2.4993  -0.7556
 9LU  H5   H  HCH2  0   0.232   2.9370   0.5769  -1.1251
 9LU  H6   H  HCH2  0   0.232   4.0699  -0.4955  -0.3116
 9LU  H7   H  HCH2  0   0.223   3.8807   0.8851   1.7659
 9LU  H8   H  HCH2  0   0.222   2.7512   1.9634   0.9358
 9LU  H9   H  HCR6  0   0.282   2.3848   1.9507   3.1803
 9LU  H10  H  HCR6  0   0.261  -1.4102  -1.1365   3.8346
 9LU  H11  H  HCH2  0   0.290  -0.0736  -1.2869   0.5414
 9LU  H12  H  HCH2  0   0.295   0.8835  -2.3740   1.5018
 9LU  H13  H  HCR6  0   0.258  -4.9495  -1.0860  -2.2999
 9LU  H14  H  HCR5  0   0.268  -4.7612   4.2930  -4.1733
 9LU  H15  H  HCH2  0   0.276   6.2506   3.0980  -2.4565
 9LU  H16  H  HCH2  0   0.277   7.3899   2.0282  -1.6890
 9LU  H17  H  HCR6  0   0.260   0.9341   2.1897   5.1313
 9LU  H18  H  HCR6  0   0.254  -0.9785   0.6450   5.4721
 9LU  H19  H  HCH3  0   0.254   0.8599  -4.3829   2.6812
 9LU  H20  H  HCH3  0   0.251   0.4240  -3.3639   4.0484
 9LU  H21  H  HCH3  0   0.265  -0.2186  -4.9993   3.9251
 9LU  H22  H  HCR5  0   0.249  -2.8216  -4.9974   3.0292
 9LU  H23  H  HCR6  0   0.255  -4.1290  -2.7252  -0.7023
 9LU  H24  H  HCR5  0   0.264  -3.2385   3.4494  -2.0793
 9LU  H25  H  HCR5  0   0.282  -6.1902   2.0840  -4.9159
 9LU  H26  H  HCR6  0   0.254  -2.5011   1.9168  -0.4424
 9LU  H27  H  HCR6  0   0.268  -1.7158   0.2907   1.1604
 9LU  H28  H  HOH1  0   0.478   8.5885   2.4323  -4.9319
 9LU  C18  C  CH3   0  -0.746   0.0410  -4.1119   3.3514
 9LU  O1   O  O     0  -0.446   6.9156   0.8825  -4.5291

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
 9LU  O1   C2   double    1.206  0.020  1.206
 9LU  O33  C2   single    1.331  0.020  1.331
 9LU  C2   C3   single    1.503  0.020  1.503
 9LU  C18  C17  single    1.484  0.020  1.484
 9LU  C11  C10  aromatic  1.391  0.020  1.391
 9LU  C11  C12  aromatic  1.383  0.020  1.383
 9LU  C10  C9   aromatic  1.391  0.020  1.391
 9LU  C3   C4   single    1.519  0.020  1.519
 9LU  C5   C4   single    1.523  0.020  1.523
 9LU  C5   C6   single    1.524  0.020  1.524
 9LU  C12  C13  aromatic  1.391  0.020  1.391
 9LU  C9   O8   single    1.346  0.020  1.346
 9LU  C9   C14  aromatic  1.403  0.020  1.403
 9LU  C7   O8   single    1.420  0.020  1.420
 9LU  C7   C6   single    1.514  0.020  1.514
 9LU  C17  C19  aromatic  1.367  0.020  1.367
 9LU  C17  N16  aromatic  1.373  0.020  1.373
 9LU  C13  C14  aromatic  1.386  0.020  1.386
 9LU  C19  N20  aromatic  1.360  0.020  1.360
 9LU  C14  C15  single    1.510  0.020  1.510
 9LU  C15  N16  single    1.443  0.020  1.443
 9LU  N16  C21  aromatic  1.365  0.020  1.365
 9LU  N20  C21  aromatic  1.312  0.020  1.312
 9LU  C21  C22  single    1.463  0.020  1.463
 9LU  C22  C23  aromatic  1.397  0.020  1.397
 9LU  C22  C32  aromatic  1.397  0.020  1.397
 9LU  C23  C24  aromatic  1.382  0.020  1.382
 9LU  C32  C31  aromatic  1.383  0.020  1.383
 9LU  C24  C25  aromatic  1.398  0.020  1.398
 9LU  C31  C25  aromatic  1.397  0.020  1.397
 9LU  C25  C26  single    1.452  0.020  1.452
 9LU  C26  C27  aromatic  1.363  0.020  1.363
 9LU  C26  O30  aromatic  1.351  0.020  1.351
 9LU  C27  C28  aromatic  1.424  0.020  1.424
 9LU  O30  C29  aromatic  1.347  0.020  1.347
 9LU  C28  C29  aromatic  1.354  0.020  1.354
 9LU  C4   H1   single    0.970  0.020  1.090
 9LU  C4   H2   single    0.970  0.020  1.090
 9LU  C5   H3   single    0.970  0.020  1.090
 9LU  C5   H4   single    0.970  0.020  1.090
 9LU  C6   H5   single    0.970  0.020  1.090
 9LU  C6   H6   single    0.970  0.020  1.090
 9LU  C7   H7   single    0.970  0.020  1.090
 9LU  C7   H8   single    0.970  0.020  1.090
 9LU  C10  H9   single    0.930  0.020  1.080
 9LU  C13  H10  single    0.930  0.020  1.080
 9LU  C15  H11  single    0.970  0.020  1.090
 9LU  C15  H12  single    0.970  0.020  1.090
 9LU  C24  H13  single    0.930  0.020  1.080
 9LU  C28  H14  single    0.930  0.020  1.080
 9LU  C3   H15  single    0.970  0.020  1.090
 9LU  C3   H16  single    0.970  0.020  1.090
 9LU  C11  H17  single    0.930  0.020  1.080
 9LU  C12  H18  single    0.930  0.020  1.080
 9LU  C18  H19  single    0.970  0.020  1.090
 9LU  C18  H20  single    0.970  0.020  1.090
 9LU  C18  H21  single    0.970  0.020  1.090
 9LU  C19  H22  single    0.930  0.020  1.080
 9LU  C23  H23  single    0.930  0.020  1.080
 9LU  C27  H24  single    0.930  0.020  1.080
 9LU  C29  H25  single    0.930  0.020  1.080
 9LU  C31  H26  single    0.930  0.020  1.080
 9LU  C32  H27  single    0.930  0.020  1.080
 9LU  O33  H28  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
 9LU  H2   C4   H1   106.57  3.000
 9LU  H2   C4   C3   109.85  3.000
 9LU  H1   C4   C3   109.93  3.000
 9LU  H2   C4   C5   109.39  3.000
 9LU  H1   C4   C5   109.49  3.000
 9LU  C3   C4   C5   111.48  3.000
 9LU  H4   C5   H3   106.14  3.000
 9LU  H4   C5   C6   109.48  3.000
 9LU  H3   C5   C6   109.61  3.000
 9LU  H4   C5   C4   109.33  3.000
 9LU  H3   C5   C4   109.49  3.000
 9LU  C6   C5   C4   112.59  3.000
 9LU  H6   C6   H5   107.06  3.000
 9LU  H6   C6   C7   109.77  3.000
 9LU  H5   C6   C7   109.39  3.000
 9LU  H6   C6   C5   109.81  3.000
 9LU  H5   C6   C5   109.72  3.000
 9LU  C7   C6   C5   111.01  3.000
 9LU  H8   C7   H7   107.57  3.000
 9LU  H8   C7   O8   110.15  3.000
 9LU  H7   C7   O8   110.17  3.000
 9LU  H8   C7   C6   110.00  3.000
 9LU  H7   C7   C6   110.42  3.000
 9LU  O8   C7   C6   108.53  3.000
 9LU  H9   C10  C11  119.03  3.000
 9LU  H9   C10  C9   121.16  3.000
 9LU  C11  C10  C9   119.81  3.000
 9LU  H10  C13  C14  119.57  3.000
 9LU  H10  C13  C12  119.14  3.000
 9LU  C14  C13  C12  121.29  3.000
 9LU  H12  C15  H11  105.53  3.000
 9LU  H12  C15  N16  107.90  3.000
 9LU  H11  C15  N16  108.56  3.000
 9LU  H12  C15  C14  110.01  3.000
 9LU  H11  C15  C14  110.90  3.000
 9LU  N16  C15  C14  113.57  3.000
 9LU  C19  C17  C18  131.44  3.000
 9LU  C19  C17  N16  105.00  3.000
 9LU  C18  C17  N16  123.56  3.000
 9LU  N20  C21  N16  110.75  3.000
 9LU  N20  C21  C22  123.39  3.000
 9LU  N16  C21  C22  125.83  3.000
 9LU  C32  C22  C23  117.96  3.000
 9LU  C32  C22  C21  123.58  3.000
 9LU  C23  C22  C21  118.43  3.000
 9LU  H13  C24  C25  120.60  3.000
 9LU  H13  C24  C23  118.71  3.000
 9LU  C25  C24  C23  120.69  3.000
 9LU  O30  C26  C27  109.30  3.000
 9LU  O30  C26  C25  117.76  3.000
 9LU  C27  C26  C25  132.93  3.000
 9LU  H14  C28  C29  126.55  3.000
 9LU  H14  C28  C27  127.45  3.000
 9LU  C29  C28  C27  106.01  3.000
 9LU  O33  C2   C3   111.82  3.000
 9LU  C3   C2   O1   125.35  3.000
 9LU  O33  C2   O1   122.83  3.000
 9LU  H16  C3   H15  105.34  3.000
 9LU  H16  C3   C2   108.07  3.000
 9LU  H15  C3   C2   108.03  3.000
 9LU  H16  C3   C4   110.61  3.000
 9LU  H15  C3   C4   110.50  3.000
 9LU  C2   C3   C4   113.90  3.000
 9LU  C9   O8   C7   119.16  3.000
 9LU  C14  C9   O8   115.53  3.000
 9LU  C14  C9   C10  120.24  3.000
 9LU  O8   C9   C10  124.23  3.000
 9LU  H17  C11  C12  120.31  3.000
 9LU  H17  C11  C10  119.17  3.000
 9LU  C12  C11  C10  120.52  3.000
 9LU  H18  C12  C11  120.72  3.000
 9LU  H18  C12  C13  119.92  3.000
 9LU  C11  C12  C13  119.36  3.000
 9LU  C9   C14  C15  118.30  3.000
 9LU  C15  C14  C13  122.92  3.000
 9LU  C9   C14  C13  118.78  3.000
 9LU  C21  N16  C17  107.47  3.000
 9LU  C21  N16  C15  128.27  3.000
 9LU  C17  N16  C15  124.21  3.000
 9LU  H22  C19  N20  122.02  3.000
 9LU  H22  C19  C17  127.30  3.000
 9LU  N20  C19  C17  110.68  3.000
 9LU  C19  N20  C21  106.11  3.000
 9LU  H23  C23  C24  119.31  3.000
 9LU  H23  C23  C22  119.42  3.000
 9LU  C24  C23  C22  121.26  3.000
 9LU  C31  C25  C26  120.17  3.000
 9LU  C26  C25  C24  121.72  3.000
 9LU  C31  C25  C24  118.11  3.000
 9LU  H24  C27  C28  126.70  3.000
 9LU  H24  C27  C26  126.83  3.000
 9LU  C28  C27  C26  106.47  3.000
 9LU  H25  C29  O30  116.68  3.000
 9LU  H25  C29  C28  133.13  3.000
 9LU  O30  C29  C28  110.19  3.000
 9LU  C29  O30  C26  108.03  3.000
 9LU  H26  C31  C32  118.65  3.000
 9LU  H26  C31  C25  120.27  3.000
 9LU  C32  C31  C25  121.07  3.000
 9LU  H27  C32  C31  118.29  3.000
 9LU  H27  C32  C22  120.79  3.000
 9LU  C31  C32  C22  120.89  3.000
 9LU  H28  O33  C2   109.85  3.000
 9LU  H21  C18  H20  107.80  3.000
 9LU  H21  C18  H19  107.46  3.000
 9LU  H20  C18  H19  107.38  3.000
 9LU  H21  C18  C17  109.53  3.000
 9LU  H20  C18  C17  112.33  3.000
 9LU  H19  C18  C17  112.13  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
 9LU  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 9LU  CONST_02  C13  C14  C9   C10     0.00   0.0  0
 9LU  CONST_03  C21  N20  C19  C17     0.00   0.0  0
 9LU  CONST_04  N20  C21  N16  C17     0.00   0.0  0
 9LU  CONST_05  C22  C21  N16  C17   180.00   0.0  0
 9LU  CONST_06  C19  C17  N16  C21     0.00   0.0  0
 9LU  CONST_07  C24  C23  C22  C21   180.00   0.0  0
 9LU  CONST_08  C31  C32  C22  C21   180.00   0.0  0
 9LU  CONST_09  C19  N20  C21  C22   180.00   0.0  0
 9LU  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 9LU  CONST_11  C25  C31  C32  C22     0.00   0.0  0
 9LU  CONST_12  C32  C22  C23  C24     0.00   0.0  0
 9LU  CONST_13  C32  C31  C25  C24     0.00   0.0  0
 9LU  CONST_14  C27  C26  C25  C24   180.00   0.0  0
 9LU  CONST_15  O30  C26  C25  C24     0.00   0.0  0
 9LU  CONST_16  C23  C24  C25  C26   180.00   0.0  0
 9LU  CONST_17  C32  C31  C25  C26   180.00   0.0  0
 9LU  CONST_18  C29  C28  C27  C26     0.00   0.0  0
 9LU  CONST_19  C28  C29  O30  C26     0.00   0.0  0
 9LU  CONST_20  C25  C26  C27  C28   180.00   0.0  0
 9LU  CONST_21  O30  C26  C27  C28     0.00   0.0  0
 9LU  CONST_22  C12  C11  C10  C9      0.00   0.0  0
 9LU  CONST_23  C12  C13  C14  C9      0.00   0.0  0
 9LU  CONST_24  C14  C9   C10  C11     0.00   0.0  0
 9LU  CONST_25  C14  C13  C12  C11     0.00   0.0  0
 9LU  CONST_26  N20  C19  C17  N16     0.00   0.0  0
 9LU  CONST_27  C19  N20  C21  N16     0.00   0.0  0
 9LU  CONST_32  C31  C32  C22  C23     0.00   0.0  0
 9LU  CONST_33  C31  C25  C24  C23     0.00   0.0  0
 9LU  CONST_34  C29  O30  C26  C25   180.00   0.0  0
 9LU  CONST_35  C31  C25  C26  C27     0.00   0.0  0
 9LU  CONST_36  C29  O30  C26  C27     0.00   0.0  0
 9LU  CONST_37  O30  C29  C28  C27     0.00   0.0  0
 9LU  CONST_38  C31  C25  C26  O30   180.00   0.0  0
 9LU  CONST_39  C15  C14  C9   C10   180.00   0.0  0
 9LU  CONST_40  O8   C9   C14  C13   180.00   0.0  0
 9LU  CONST_41  C12  C13  C14  C15   180.00   0.0  0
 9LU  CONST_42  C19  C17  N16  C15   180.00   0.0  0
 9LU  CONST_43  N20  C21  N16  C15   180.00   0.0  0
 9LU  CONST_44  C22  C21  N16  C15     0.00   0.0  0
 9LU  CONST_45  C18  C17  N16  C21   180.00   0.0  0
 9LU  CONST_46  C11  C10  C9   O8    180.00   0.0  0
 9LU  CONST_47  N20  C19  C17  C18   180.00   0.0  0
 9LU  CONST_48  H18  C12  C11  C10   180.00   0.0  0
 9LU  CONST_49  H17  C11  C12  C13   180.00   0.0  0
 9LU  CONST_50  H22  C19  N20  C21   180.00   0.0  0
 9LU  CONST_51  H23  C23  C22  C21     0.00   0.0  0
 9LU  CONST_52  H27  C32  C22  C21     0.00   0.0  0
 9LU  CONST_53  H13  C24  C23  C22   180.00   0.0  0
 9LU  CONST_54  H26  C31  C32  C22   180.00   0.0  0
 9LU  CONST_55  H14  C28  C27  C26   180.00   0.0  0
 9LU  CONST_56  H25  C29  O30  C26   180.00   0.0  0
 9LU  CONST_57  H10  C13  C14  C9    180.00   0.0  0
 9LU  CONST_58  H9   C10  C11  C12   180.00   0.0  0
 9LU  CONST_59  H24  C27  C26  C25     0.00   0.0  0
 9LU  CONST_60  H28  O33  C2   O1      0.00   0.0  0
 9LU  Var_01    N16  C15  C14  C13     2.36  30.0  2
 9LU  Var_02    C14  C15  N16  C17   -86.52  30.0  2
 9LU  Var_03    C10  C9   O8   C7     -2.90  30.0  2
 9LU  Var_04    H19  C18  C17  N16   -61.29  30.0  2
 9LU  Var_05    H7   C7   O8   C9     63.14  30.0  2
 9LU  Var_06    O1   C2   C3   C4     -0.83  30.0  2
 9LU  Var_07    C7   C6   C5   C4   -178.88  30.0  3
 9LU  Var_08    C2   C3   C4   C5   -179.34  30.0  1
 9LU  Var_09    O8   C7   C6   C5    179.59  30.0  1
 9LU  Var_10    C3   C4   C5   C6    179.50  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
 9LU  plan-1  C15  0.020
 9LU  plan-1  C17  0.020
 9LU  plan-1  C21  0.020
 9LU  plan-1  C22  0.020
 9LU  plan-1  N16  0.020
 9LU  plan-1  C19  0.020
 9LU  plan-1  N20  0.020
 9LU  plan-1  H22  0.020
 9LU  plan-1  C18  0.020
 9LU  plan-2  C26  0.020
 9LU  plan-2  C28  0.020
 9LU  plan-2  C25  0.020
 9LU  plan-2  C27  0.020
 9LU  plan-2  C29  0.020
 9LU  plan-2  O30  0.020
 9LU  plan-2  H14  0.020
 9LU  plan-2  H24  0.020
 9LU  plan-2  H25  0.020
 9LU  plan-3  C21  0.020
 9LU  plan-3  C22  0.020
 9LU  plan-3  C24  0.020
 9LU  plan-3  C26  0.020
 9LU  plan-3  C23  0.020
 9LU  plan-3  C25  0.020
 9LU  plan-3  C31  0.020
 9LU  plan-3  C32  0.020
 9LU  plan-3  H13  0.020
 9LU  plan-3  H23  0.020
 9LU  plan-3  H26  0.020
 9LU  plan-3  H27  0.020
 9LU  plan-4  C10  0.020
 9LU  plan-4  C13  0.020
 9LU  plan-4  C15  0.020
 9LU  plan-4  O8   0.020
 9LU  plan-4  C9   0.020
 9LU  plan-4  C11  0.020
 9LU  plan-4  C12  0.020
 9LU  plan-4  C14  0.020
 9LU  plan-4  H9   0.020
 9LU  plan-4  H10  0.020
 9LU  plan-4  H17  0.020
 9LU  plan-4  H18  0.020
 9LU  plan-5  C2   0.020
 9LU  plan-5  C3   0.020
 9LU  plan-5  O33  0.020
 9LU  plan-5  H28  0.020
 9LU  plan-5  O1   0.020

