# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:40:47 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)c2c[nH]c3cc(F)c(c(F)c23)c4ccc(cc4)[C@@H]5CCCCO5
#
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
 HUG  HUG  '1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid'  ligand  62  38  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HUG
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
 HUG  C4   C  CR16   0  -0.301   -4.7876   0.9227  -1.2124
 HUG  C7   C  CR6    0  -0.406   -2.3194  -1.7843  -0.3318
 HUG  C6   C  CR6    0   0.096   -3.5063  -0.9015  -0.2909
 HUG  C9   C  CR16   0  -0.470   -1.3780  -4.0289  -0.6002
 HUG  C13  C  CR5    0  -0.168    1.5175  -1.9014  -0.0940
 HUG  C20  C  CH1    0  -0.161    5.5017   1.9580  -0.5162
 HUG  C21  C  C      0   0.438    5.6185   2.7439  -1.8362
 HUG  C8   C  CR6    0   0.536   -2.4406  -3.1648  -0.5416
 HUG  C18  C  CH1    0   0.014    6.7139   0.7298   1.2912
 HUG  C16  C  CH1    0   0.289    4.4533   0.1461   0.4828
 HUG  C19  C  CH1    0   0.032    6.8855   1.5477   0.0217
 HUG  C26  C  CH2    0  -0.182   -9.2008   1.8745   0.3223
 HUG  C1   C  CR16   0  -0.271   -4.4653  -1.0352   0.7109
 HUG  C2   C  CR16   0  -0.295   -5.5676  -0.1950   0.7541
 HUG  C3   C  CR6    0   0.096   -5.7407   0.7970  -0.2075
 HUG  C5   C  CR16   0  -0.269   -3.6820   0.0874  -1.2548
 HUG  C10  C  CR56   0   0.379   -0.1211  -3.4549  -0.4349
 HUG  C11  C  CR56   0  -0.143    0.0917  -2.0788  -0.2170
 HUG  C12  C  CR6    0   0.525   -1.0447  -1.2736  -0.1715
 HUG  F1   F  F      0  -0.285   -0.9261   0.0372   0.0403
 HUG  C14  C  CR15   0   0.007    2.0737  -3.1507  -0.2454
 HUG  N1   N  NR15   0  -0.677    1.1030  -4.0615  -0.4456
 HUG  C15  C  C      0   0.525    2.2664  -0.6819   0.1531
 HUG  O1   O  O      0  -0.435    1.7960   0.4147   0.3133
 HUG  O2   O  O2     0  -0.506    3.5926  -0.9258   0.1949
 HUG  C17  C  CH1    0  -0.040    5.7505  -0.4279   1.0420
 HUG  O3   O  O2     0  -0.481    4.6888   0.8222  -0.7095
 HUG  O4   O  O      0  -0.558    4.8525   2.4694  -2.7607
 HUG  O5   O  OC    -1  -0.615    6.5105   3.6332  -1.8297
 HUG  O6   O  OH1    0  -0.701    7.6661   2.6754   0.2999
 HUG  O7   O  OH1    0  -0.670    7.9760   0.2748   1.7072
 HUG  O8   O  OH1    0  -0.666    5.5392  -1.0828   2.2675
 HUG  F2   F  F      0  -0.303   -3.6769  -3.6554  -0.7056
 HUG  C22  C  CH1    0   0.011   -6.8935   1.7605  -0.1413
 HUG  C23  C  CH2    0  -0.450   -6.5907   2.9227   0.8063
 HUG  C24  C  CH2    0  -0.451   -7.7990   3.8447   0.9251
 HUG  C25  C  CH2    0  -0.454   -9.0354   3.0322   1.2915
 HUG  O9   O  O2     0  -0.494   -8.0473   1.0575   0.2666
 HUG  H1   H  HCR6   0   0.252   -4.9096   1.6823  -1.9756
 HUG  H2   H  HCR6   0   0.295   -1.5154  -5.0883  -0.7691
 HUG  H4   H  HCH1   0   0.205    6.2599   1.3855   2.0533
 HUG  H5   H  HCH1   0   0.212    3.9949   0.8100   1.2312
 HUG  H6   H  HCH1   0   0.197    7.3640   0.9034  -0.7370
 HUG  H7   H  HCH2   0   0.236  -10.0267   1.2260   0.6189
 HUG  H8   H  HCH2   0   0.195   -9.4326   2.2660  -0.6793
 HUG  H9   H  HCR6   0   0.252   -4.3436  -1.7921   1.4755
 HUG  H10  H  HCR6   0   0.251   -6.2931  -0.3155   1.5481
 HUG  H11  H  HCR6   0   0.253   -2.9607   0.1960  -2.0548
 HUG  H12  H  HCR5   0   0.310    3.1086  -3.4504  -0.2234
 HUG  H13  H  HNR5   0   0.430    1.2619  -5.0478  -0.5784
 HUG  H14  H  HCH1   0   0.231    6.1929  -1.1025   0.2945
 HUG  H16  H  HOH1   0   0.439    7.4675   3.2782  -0.4541
 HUG  H17  H  HOH1   0   0.450    7.8610  -0.2268   2.5209
 HUG  H18  H  HOH1   0   0.459    5.1688  -1.9537   2.0959
 HUG  H19  H  HCH1   0   0.214   -7.0553   2.1791  -1.1487
 HUG  H20  H  HCH2   0   0.228   -6.3267   2.5223   1.7906
 HUG  H21  H  HCH2   0   0.243   -5.7179   3.4653   0.4366
 HUG  H22  H  HCH2   0   0.240   -7.6127   4.6237   1.6666
 HUG  H23  H  HCH2   0   0.220   -7.9651   4.3536  -0.0303
 HUG  H24  H  HCH2   0   0.235   -9.9349   3.6517   1.2663
 HUG  H25  H  HCH2   0   0.223   -8.9410   2.6468   2.3112
 HUG  H3   H  HCH1   0   0.232    5.0387   2.6299   0.2285

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
 HUG  O4   C21  deloc     1.232  0.020  1.232
 HUG  O5   C21  deloc     1.260  0.020  1.260
 HUG  C21  C20  single    1.541  0.020  1.541
 HUG  C20  O3   single    1.410  0.020  1.410
 HUG  C20  C19  single    1.540  0.020  1.540
 HUG  O3   C16  single    1.391  0.020  1.391
 HUG  O6   C19  single    1.399  0.020  1.399
 HUG  C19  C18  single    1.520  0.020  1.520
 HUG  C23  C24  single    1.525  0.020  1.525
 HUG  C23  C22  single    1.530  0.020  1.530
 HUG  C24  C25  single    1.524  0.020  1.524
 HUG  C5   C4   aromatic  1.386  0.020  1.386
 HUG  C5   C6   aromatic  1.392  0.020  1.392
 HUG  C4   C3   aromatic  1.391  0.020  1.391
 HUG  C16  O2   single    1.405  0.020  1.405
 HUG  C16  C17  single    1.525  0.020  1.525
 HUG  O2   C15  single    1.349  0.020  1.349
 HUG  C14  C13  aromatic  1.376  0.020  1.376
 HUG  C14  N1   aromatic  1.346  0.020  1.346
 HUG  C15  C13  single    1.452  0.020  1.452
 HUG  C15  O1   double    1.204  0.020  1.204
 HUG  C13  C11  aromatic  1.442  0.020  1.442
 HUG  N1   C10  aromatic  1.366  0.020  1.366
 HUG  C11  C10  aromatic  1.409  0.020  1.409
 HUG  C11  C12  aromatic  1.393  0.020  1.393
 HUG  C10  C9   aromatic  1.392  0.020  1.392
 HUG  F1   C12  single    1.333  0.020  1.333
 HUG  C12  C7   aromatic  1.382  0.020  1.382
 HUG  C9   C8   aromatic  1.371  0.020  1.371
 HUG  C18  C17  single    1.527  0.020  1.527
 HUG  C18  O7   single    1.405  0.020  1.405
 HUG  C7   C8   aromatic  1.402  0.020  1.402
 HUG  C7   C6   single    1.480  0.020  1.480
 HUG  C8   F2   single    1.340  0.020  1.340
 HUG  C6   C1   aromatic  1.393  0.020  1.393
 HUG  C17  O8   single    1.405  0.020  1.405
 HUG  C3   C22  single    1.504  0.020  1.504
 HUG  C3   C2   aromatic  1.392  0.020  1.392
 HUG  C25  C26  single    1.519  0.020  1.519
 HUG  C22  O9   single    1.411  0.020  1.411
 HUG  C1   C2   aromatic  1.387  0.020  1.387
 HUG  O9   C26  single    1.415  0.020  1.415
 HUG  C4   H1   single    0.930  0.020  1.080
 HUG  C9   H2   single    0.930  0.020  1.080
 HUG  C20  H3   single    0.970  0.020  1.090
 HUG  C18  H4   single    0.970  0.020  1.090
 HUG  C16  H5   single    0.970  0.020  1.090
 HUG  C19  H6   single    0.970  0.020  1.090
 HUG  C26  H7   single    0.970  0.020  1.090
 HUG  C26  H8   single    0.970  0.020  1.090
 HUG  C1   H9   single    0.930  0.020  1.080
 HUG  C2   H10  single    0.930  0.020  1.080
 HUG  C5   H11  single    0.930  0.020  1.080
 HUG  C14  H12  single    0.930  0.020  1.080
 HUG  N1   H13  single    0.860  0.020  1.020
 HUG  C17  H14  single    0.970  0.020  1.090
 HUG  O6   H16  single    0.850  0.020  0.980
 HUG  O7   H17  single    0.850  0.020  0.980
 HUG  O8   H18  single    0.850  0.020  0.980
 HUG  C22  H19  single    0.970  0.020  1.090
 HUG  C23  H20  single    0.970  0.020  1.090
 HUG  C23  H21  single    0.970  0.020  1.090
 HUG  C24  H22  single    0.970  0.020  1.090
 HUG  C24  H23  single    0.970  0.020  1.090
 HUG  C25  H24  single    0.970  0.020  1.090
 HUG  C25  H25  single    0.970  0.020  1.090

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
 HUG  H1   C4   C5   119.38  3.000
 HUG  H1   C4   C3   119.68  3.000
 HUG  C5   C4   C3   120.94  3.000
 HUG  C12  C7   C8   117.45  3.000
 HUG  C8   C7   C6   121.49  3.000
 HUG  C12  C7   C6   121.06  3.000
 HUG  C5   C6   C1   118.63  3.000
 HUG  C1   C6   C7   120.98  3.000
 HUG  C5   C6   C7   120.39  3.000
 HUG  H2   C9   C10  122.50  3.000
 HUG  H2   C9   C8   121.71  3.000
 HUG  C10  C9   C8   115.79  3.000
 HUG  C15  C13  C14  124.94  3.000
 HUG  C15  C13  C11  128.88  3.000
 HUG  C14  C13  C11  106.18  3.000
 HUG  H3   C20  O3   109.92  3.000
 HUG  H3   C20  C19  107.65  3.000
 HUG  O3   C20  C19  110.56  3.000
 HUG  H3   C20  C21  107.40  3.000
 HUG  C19  C20  C21  111.53  3.000
 HUG  O3   C20  C21  109.70  3.000
 HUG  O5   C21  O4   126.99  3.000
 HUG  O5   C21  C20  114.17  3.000
 HUG  O4   C21  C20  118.83  3.000
 HUG  F2   C8   C9   118.63  3.000
 HUG  F2   C8   C7   117.30  3.000
 HUG  C9   C8   C7   124.07  3.000
 HUG  H4   C18  O7   110.96  3.000
 HUG  H4   C18  C17  107.69  3.000
 HUG  O7   C18  C17  111.70  3.000
 HUG  H4   C18  C19  107.68  3.000
 HUG  O7   C18  C19  108.67  3.000
 HUG  C17  C18  C19  110.06  3.000
 HUG  H5   C16  O3   111.12  3.000
 HUG  H5   C16  C17  109.39  3.000
 HUG  O3   C16  C17  110.70  3.000
 HUG  H5   C16  O2   110.15  3.000
 HUG  C17  C16  O2   108.01  3.000
 HUG  O3   C16  O2   107.40  3.000
 HUG  H6   C19  O6   111.41  3.000
 HUG  H6   C19  C18  107.99  3.000
 HUG  O6   C19  C18  109.30  3.000
 HUG  H6   C19  C20  107.74  3.000
 HUG  C18  C19  C20  109.48  3.000
 HUG  O6   C19  C20  110.84  3.000
 HUG  H8   C26  H7   107.43  3.000
 HUG  H8   C26  O9   109.97  3.000
 HUG  H7   C26  O9   106.54  3.000
 HUG  H8   C26  C25  109.42  3.000
 HUG  H7   C26  C25  111.22  3.000
 HUG  O9   C26  C25  112.12  3.000
 HUG  H9   C1   C2   119.40  3.000
 HUG  H9   C1   C6   119.83  3.000
 HUG  C2   C1   C6   120.75  3.000
 HUG  H10  C2   C3   120.18  3.000
 HUG  H10  C2   C1   119.22  3.000
 HUG  C3   C2   C1   120.60  3.000
 HUG  C22  C3   C2   121.42  3.000
 HUG  C2   C3   C4   118.57  3.000
 HUG  C22  C3   C4   119.95  3.000
 HUG  H11  C5   C6   119.92  3.000
 HUG  H11  C5   C4   119.57  3.000
 HUG  C6   C5   C4   120.50  3.000
 HUG  N1   C10  C11  107.43  3.000
 HUG  C11  C10  C9   123.88  3.000
 HUG  N1   C10  C9   128.70  3.000
 HUG  C12  C11  C10  116.50  3.000
 HUG  C12  C11  C13  137.09  3.000
 HUG  C10  C11  C13  106.41  3.000
 HUG  F1   C12  C11  120.05  3.000
 HUG  F1   C12  C7   117.62  3.000
 HUG  C11  C12  C7   122.32  3.000
 HUG  H12  C14  N1   120.49  3.000
 HUG  H12  C14  C13  129.69  3.000
 HUG  N1   C14  C13  109.82  3.000
 HUG  H13  N1   C14  124.62  3.000
 HUG  H13  N1   C10  125.22  3.000
 HUG  C14  N1   C10  110.16  3.000
 HUG  O2   C15  O1   123.00  3.000
 HUG  O1   C15  C13  125.88  3.000
 HUG  O2   C15  C13  111.12  3.000
 HUG  C15  O2   C16  118.08  3.000
 HUG  H14  C17  O8   111.56  3.000
 HUG  H14  C17  C16  108.89  3.000
 HUG  O8   C17  C16  111.55  3.000
 HUG  H14  C17  C18  108.80  3.000
 HUG  O8   C17  C18  107.81  3.000
 HUG  C16  C17  C18  108.13  3.000
 HUG  C16  O3   C20  111.82  3.000
 HUG  H16  O6   C19  103.20  3.000
 HUG  H17  O7   C18  108.16  3.000
 HUG  H18  O8   C17  108.91  3.000
 HUG  H19  C22  O9   109.46  3.000
 HUG  H19  C22  C23  107.84  3.000
 HUG  O9   C22  C23  111.18  3.000
 HUG  H19  C22  C3   108.39  3.000
 HUG  O9   C22  C3   108.68  3.000
 HUG  C23  C22  C3   111.24  3.000
 HUG  H21  C23  H20  107.06  3.000
 HUG  H21  C23  C24  111.06  3.000
 HUG  H20  C23  C24  110.01  3.000
 HUG  H21  C23  C22  109.02  3.000
 HUG  H20  C23  C22  109.07  3.000
 HUG  C24  C23  C22  110.54  3.000
 HUG  H23  C24  H22  106.68  3.000
 HUG  H23  C24  C25  109.54  3.000
 HUG  H22  C24  C25  110.83  3.000
 HUG  H23  C24  C23  109.46  3.000
 HUG  H22  C24  C23  110.44  3.000
 HUG  C25  C24  C23  109.83  3.000
 HUG  H25  C25  H24  106.99  3.000
 HUG  H25  C25  C24  109.98  3.000
 HUG  H24  C25  C24  111.11  3.000
 HUG  H25  C25  C26  109.61  3.000
 HUG  H24  C25  C26  109.14  3.000
 HUG  C24  C25  C26  109.95  3.000
 HUG  C22  O9   C26  112.98  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
 HUG  CONST_01  C7   C6   C5   C4    180.00   0.0  0
 HUG  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 HUG  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 HUG  CONST_04  C13  C11  C12  C7    180.00   0.0  0
 HUG  CONST_05  C10  C11  C12  C7      0.00   0.0  0
 HUG  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 HUG  CONST_07  C2   C1   C6   C7    180.00   0.0  0
 HUG  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 HUG  CONST_09  C11  C12  C7   C6    180.00   0.0  0
 HUG  CONST_10  C9   C8   C7   C6    180.00   0.0  0
 HUG  CONST_11  C3   C2   C1   C6      0.00   0.0  0
 HUG  CONST_12  C14  N1   C10  C9    180.00   0.0  0
 HUG  CONST_13  C13  C11  C10  C9    180.00   0.0  0
 HUG  CONST_14  C12  C11  C10  C9      0.00   0.0  0
 HUG  CONST_15  C12  C7   C8   C9      0.00   0.0  0
 HUG  CONST_16  C10  N1   C14  C13     0.00   0.0  0
 HUG  CONST_17  N1   C10  C11  C13     0.00   0.0  0
 HUG  CONST_18  N1   C10  C9   C8    180.00   0.0  0
 HUG  CONST_19  C11  C10  C9   C8      0.00   0.0  0
 HUG  CONST_20  C11  C12  C7   C8      0.00   0.0  0
 HUG  CONST_24  C5   C4   C3   C2      0.00   0.0  0
 HUG  CONST_25  C5   C6   C1   C2      0.00   0.0  0
 HUG  CONST_27  C14  C13  C11  C10     0.00   0.0  0
 HUG  CONST_28  N1   C14  C13  C11     0.00   0.0  0
 HUG  CONST_29  C14  N1   C10  C11     0.00   0.0  0
 HUG  CONST_30  C14  C13  C11  C12   180.00   0.0  0
 HUG  CONST_31  N1   C10  C11  C12   180.00   0.0  0
 HUG  CONST_32  C22  C3   C2   C1    180.00   0.0  0
 HUG  CONST_33  C22  C3   C4   C5    180.00   0.0  0
 HUG  CONST_34  F1   C12  C7   C6      0.00   0.0  0
 HUG  CONST_35  F2   C8   C7   C6      0.00   0.0  0
 HUG  CONST_36  F1   C12  C11  C13     0.00   0.0  0
 HUG  CONST_37  F1   C12  C7   C8    180.00   0.0  0
 HUG  CONST_38  C15  C13  C11  C10   180.00   0.0  0
 HUG  CONST_39  F1   C12  C11  C10   180.00   0.0  0
 HUG  CONST_40  F2   C8   C9   C10   180.00   0.0  0
 HUG  CONST_41  C15  C13  C11  C12     0.00   0.0  0
 HUG  CONST_42  F2   C8   C7   C12   180.00   0.0  0
 HUG  CONST_43  C15  C13  C14  N1    180.00   0.0  0
 HUG  CONST_44  H10  C2   C3   C4    180.00   0.0  0
 HUG  CONST_45  H2   C9   C8   C7    180.00   0.0  0
 HUG  CONST_46  H11  C5   C6   C7      0.00   0.0  0
 HUG  CONST_47  H9   C1   C6   C7      0.00   0.0  0
 HUG  CONST_48  H1   C4   C5   C6    180.00   0.0  0
 HUG  CONST_49  H13  N1   C10  C9      0.00   0.0  0
 HUG  CONST_50  H12  C14  N1   C10   180.00   0.0  0
 HUG  Var_01    C23  C24  C25  C26   -52.35  30.0  1
 HUG  Var_02    C25  C24  C23  C22    52.55  30.0  1
 HUG  Var_03    C25  C26  O9   C22   -59.62  30.0  1
 HUG  Var_04    O9   C26  C25  C24    55.63  30.0  1
 HUG  Var_05    O2   C15  C13  C11  -179.71  30.0  1

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
 HUG  chir_01  C20  C21  O3   C19  negativ
 HUG  chir_02  C18  O7   C19  C17  negativ
 HUG  chir_03  C16  O3   O2   C17  negativ
 HUG  chir_04  C19  O6   C18  C20  negativ
 HUG  chir_05  C17  O8   C16  C18  negativ
 HUG  chir_06  C22  C23  C3   O9   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
 HUG  plan-1  C4   0.020
 HUG  plan-1  C7   0.020
 HUG  plan-1  C6   0.020
 HUG  plan-1  C1   0.020
 HUG  plan-1  C2   0.020
 HUG  plan-1  C3   0.020
 HUG  plan-1  C5   0.020
 HUG  plan-1  C22  0.020
 HUG  plan-1  H1   0.020
 HUG  plan-1  H9   0.020
 HUG  plan-1  H10  0.020
 HUG  plan-1  H11  0.020
 HUG  plan-2  C20  0.020
 HUG  plan-2  C21  0.020
 HUG  plan-2  O4   0.020
 HUG  plan-2  O5   0.020
 HUG  plan-3  C7   0.020
 HUG  plan-3  C6   0.020
 HUG  plan-3  C9   0.020
 HUG  plan-3  C13  0.020
 HUG  plan-3  C8   0.020
 HUG  plan-3  C10  0.020
 HUG  plan-3  C11  0.020
 HUG  plan-3  C12  0.020
 HUG  plan-3  F1   0.020
 HUG  plan-3  C14  0.020
 HUG  plan-3  N1   0.020
 HUG  plan-3  C15  0.020
 HUG  plan-3  F2   0.020
 HUG  plan-3  H2   0.020
 HUG  plan-3  H12  0.020
 HUG  plan-3  H13  0.020
 HUG  plan-4  C13  0.020
 HUG  plan-4  C15  0.020
 HUG  plan-4  O1   0.020
 HUG  plan-4  O2   0.020

