# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 20:22:48 2021
#   Inital geometry file: a 153 line input string
#   Ligand name: 4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5CN(CCCC(O)=O)C[C@@H]45
#
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
 H4R  H4R  '4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid'  ligand  62  34  .  2022-08-10  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H4R
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
 H4R  C1   C  CR16  0  -0.279  15.4285  -0.2670  29.6920
 H4R  C2   C  CR6   0  -0.125  15.4033  -1.4827  30.3849
 H4R  C3   C  CR16  0  -0.284  14.3931  -2.4033  30.0909
 H4R  C4   C  CR16  0  -0.268  13.4406  -2.1230  29.1287
 H4R  C14  C  CR15  0  -0.114  12.0488   2.5612  23.5508
 H4R  C15  C  CR15  0  -0.216  12.9420   2.4561  22.5272
 H4R  C18  C  CH1   0  -0.046  11.8796  -0.9728  22.6361
 H4R  C21  C  CSP   0   0.110  16.3958  -1.7716  31.3625
 H4R  C19  C  CH3   0  -0.678  13.0182  -1.7807  23.2500
 H4R  C17  C  CR5   0   0.450  12.1270   0.5005  22.8017
 H4R  C22  C  CSP   0   0.187  17.2600  -2.0025  32.1735
 H4R  O36  O  O     0  -0.446  24.5241  -2.9399  35.3093
 H4R  C34  C  C     0   0.548  24.3806  -2.7926  36.4979
 H4R  O35  O  OH1   0  -0.596  25.2636  -3.2303  37.3907
 H4R  C33  C  CH2   0  -0.587  23.2310  -2.0770  37.1545
 H4R  C32  C  CH2   0  -0.456  22.0433  -1.8219  36.2396
 H4R  N27  N  NT    0  -0.446  20.1694  -2.8452  35.0037
 H4R  C26  C  CH2   0  -0.247  19.5634  -4.0493  34.4581
 H4R  C24  C  CH1   0  -0.278  18.2445  -3.5694  33.9073
 H4R  C28  C  CH2   0  -0.255  19.0940  -2.0264  35.5419
 H4R  C25  C  CH1   0  -0.276  17.9448  -2.2856  34.5993
 H4R  C23  C  CH1   0  -0.482  18.2935  -2.2751  33.1250
 H4R  C5   C  CR6   0  -0.007  13.4735  -0.9127  28.4333
 H4R  C6   C  CR16  0  -0.301  14.4779   0.0108  28.7313
 H4R  C7   C  CR5   0   0.491  12.4982  -0.5964  27.4033
 H4R  O11  O  O     0  -0.348  11.5310  -1.4864  27.1523
 H4R  N10  N  N     0  -0.155  10.7280  -1.0328  26.1546
 H4R  C9   C  CR5   0   0.266  11.2010   0.1296  25.8105
 H4R  C8   C  CR15  0  -0.512  12.3417   0.4688  26.5731
 H4R  C12  C  CH2   0  -0.434  10.5596   0.9190  24.7173
 H4R  N13  N  NR5   0  -0.447  11.5271   1.3038  23.7123
 H4R  O20  O  OH1   0  -0.655  11.6900  -1.2806  21.2742
 H4R  N16  N  N     0  -0.466  12.9826   1.1697  22.0717
 H4R  H1   H  HCR6  0   0.266  16.1992   0.4600  29.9093
 H4R  H2   H  HCR6  0   0.266  14.3588  -3.3473  30.6176
 H4R  H3   H  HCR6  0   0.269  12.6763  -2.8603  28.9238
 H4R  H4   H  HCR5  0   0.295  11.7373   3.3909  24.1634
 H4R  H5   H  HCR5  0   0.253  13.5524   3.2352  22.0975
 H4R  H6   H  HCH1  0   0.251  10.9474  -1.2472  23.1363
 H4R  H7   H  HCH3  0   0.231  13.1072  -1.5879  24.3196
 H4R  H8   H  HCH3  0   0.244  12.8454  -2.8486  23.1141
 H4R  H9   H  HCH3  0   0.232  13.9707  -1.5192  22.7857
 H4R  H10  H  HOH1  0   0.478  26.0065  -3.6570  36.9383
 H4R  H11  H  HCH2  0   0.296  23.6252  -1.1249  37.5245
 H4R  H12  H  HCH2  0   0.271  22.9270  -2.6304  38.0469
 H4R  H13  H  HCH2  0   0.233  22.3698  -1.3289  35.3215
 H4R  H14  H  HCH2  0   0.248  21.3798  -1.1209  36.7507
 H4R  H15  H  HCH2  0   0.187  20.9487  -3.5848  36.8245
 H4R  H16  H  HCH2  0   0.234  21.9521  -3.7942  35.3925
 H4R  H18  H  HCH2  0   0.209  19.3646  -4.8142  35.2274
 H4R  H19  H  HCH2  0   0.238  20.2175  -4.5021  33.7083
 H4R  H20  H  HCH1  0   0.272  17.4718  -4.2895  33.6712
 H4R  H21  H  HCH2  0   0.240  19.3850  -0.9745  35.5887
 H4R  H22  H  HCH2  0   0.208  18.7927  -2.3327  36.5580
 H4R  H23  H  HCH1  0   0.273  16.9413  -2.0092  34.8944
 H4R  H24  H  HCH1  0   0.289  19.2736  -1.8950  32.8528
 H4R  H25  H  HCR6  0   0.264  14.5204   0.9585  28.2110
 H4R  H26  H  HCR5  0   0.289  12.9440   1.3588  26.5021
 H4R  H27  H  HCH2  0   0.313  10.1248   1.8317  25.1238
 H4R  H28  H  HCH2  0   0.308   9.7483   0.3483  24.2655
 H4R  H29  H  HOH1  0   0.445  12.4527  -0.9460  20.7883
 H4R  C31  C  CH2   0  -0.249  21.2801  -3.0925  35.8926

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
 H4R  O20  C18  single    1.409  0.020  1.409
 H4R  N16  C17  aromatic  1.309  0.020  1.309
 H4R  N16  C15  aromatic  1.365  0.020  1.365
 H4R  C18  C19  single    1.525  0.020  1.525
 H4R  C18  C17  single    1.503  0.020  1.503
 H4R  C17  N13  aromatic  1.354  0.020  1.354
 H4R  C15  C14  aromatic  1.363  0.020  1.363
 H4R  N13  C14  aromatic  1.371  0.020  1.371
 H4R  N13  C12  single    1.447  0.020  1.447
 H4R  C12  C9   single    1.493  0.020  1.493
 H4R  C9   N10  aromatic  1.301  0.020  1.301
 H4R  C9   C8   aromatic  1.413  0.020  1.413
 H4R  N10  O11  aromatic  1.359  0.020  1.359
 H4R  C8   C7   aromatic  1.360  0.020  1.360
 H4R  O11  C7   aromatic  1.338  0.020  1.338
 H4R  C7   C5   single    1.453  0.020  1.453
 H4R  C5   C6   aromatic  1.397  0.020  1.397
 H4R  C5   C4   aromatic  1.396  0.020  1.396
 H4R  C6   C1   aromatic  1.380  0.020  1.380
 H4R  C4   C3   aromatic  1.383  0.020  1.383
 H4R  C1   C2   aromatic  1.400  0.020  1.400
 H4R  C3   C2   aromatic  1.398  0.020  1.398
 H4R  C2   C21  single    1.423  0.020  1.423
 H4R  C21  C22  triple    1.207  0.020  1.207
 H4R  C22  C23  single    1.431  0.020  1.431
 H4R  C23  C24  single    1.513  0.020  1.513
 H4R  C23  C25  single    1.515  0.020  1.515
 H4R  C24  C25  single    1.489  0.020  1.489
 H4R  C24  C26  single    1.508  0.020  1.508
 H4R  C25  C28  single    1.509  0.020  1.509
 H4R  C26  N27  single    1.454  0.020  1.454
 H4R  N27  C28  single    1.455  0.020  1.455
 H4R  N27  C31  single    1.444  0.020  1.444
 H4R  C31  C32  single    1.522  0.020  1.522
 H4R  C32  C33  single    1.521  0.020  1.521
 H4R  O36  C34  double    1.206  0.020  1.206
 H4R  C33  C34  single    1.505  0.020  1.505
 H4R  C34  O35  single    1.330  0.020  1.330
 H4R  C1   H1   single    0.930  0.020  1.080
 H4R  C3   H2   single    0.930  0.020  1.080
 H4R  C4   H3   single    0.930  0.020  1.080
 H4R  C14  H4   single    0.930  0.020  1.080
 H4R  C15  H5   single    0.930  0.020  1.080
 H4R  C18  H6   single    0.970  0.020  1.090
 H4R  C19  H7   single    0.970  0.020  1.090
 H4R  C19  H8   single    0.970  0.020  1.090
 H4R  C19  H9   single    0.970  0.020  1.090
 H4R  O35  H10  single    0.850  0.020  0.980
 H4R  C33  H11  single    0.970  0.020  1.090
 H4R  C33  H12  single    0.970  0.020  1.090
 H4R  C32  H13  single    0.970  0.020  1.090
 H4R  C32  H14  single    0.970  0.020  1.090
 H4R  C31  H15  single    0.970  0.020  1.090
 H4R  C31  H16  single    0.970  0.020  1.090
 H4R  C26  H18  single    0.970  0.020  1.090
 H4R  C26  H19  single    0.970  0.020  1.090
 H4R  C24  H20  single    0.970  0.020  1.090
 H4R  C28  H21  single    0.970  0.020  1.090
 H4R  C28  H22  single    0.970  0.020  1.090
 H4R  C25  H23  single    0.970  0.020  1.090
 H4R  C23  H24  single    0.970  0.020  1.090
 H4R  C6   H25  single    0.930  0.020  1.080
 H4R  C8   H26  single    0.930  0.020  1.080
 H4R  C12  H27  single    0.970  0.020  1.090
 H4R  C12  H28  single    0.970  0.020  1.090
 H4R  O20  H29  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
 H4R  H1   C1   C6   119.70  3.000
 H4R  H1   C1   C2   119.82  3.000
 H4R  C6   C1   C2   120.48  3.000
 H4R  C21  C2   C3   120.99  3.000
 H4R  C21  C2   C1   120.27  3.000
 H4R  C3   C2   C1   118.74  3.000
 H4R  H2   C3   C4   119.61  3.000
 H4R  H2   C3   C2   119.68  3.000
 H4R  C4   C3   C2   120.71  3.000
 H4R  H3   C4   C5   120.88  3.000
 H4R  H3   C4   C3   118.72  3.000
 H4R  C5   C4   C3   120.41  3.000
 H4R  H4   C14  N13  121.97  3.000
 H4R  H4   C14  C15  132.53  3.000
 H4R  N13  C14  C15  105.50  3.000
 H4R  H5   C15  N16  122.05  3.000
 H4R  H5   C15  C14  127.90  3.000
 H4R  N16  C15  C14  110.05  3.000
 H4R  H6   C18  O20  105.83  3.000
 H4R  H6   C18  C17  109.64  3.000
 H4R  O20  C18  C17  110.05  3.000
 H4R  H6   C18  C19  108.64  3.000
 H4R  C17  C18  C19  110.61  3.000
 H4R  O20  C18  C19  111.95  3.000
 H4R  C22  C21  C2   180.00  3.000
 H4R  H9   C19  H8   108.66  3.000
 H4R  H9   C19  H7   107.67  3.000
 H4R  H8   C19  H7   107.96  3.000
 H4R  H9   C19  C18  110.69  3.000
 H4R  H8   C19  C18  110.51  3.000
 H4R  H7   C19  C18  111.23  3.000
 H4R  N16  C17  N13  111.18  3.000
 H4R  N13  C17  C18  125.63  3.000
 H4R  N16  C17  C18  123.19  3.000
 H4R  C23  C22  C21  180.00  3.000
 H4R  C33  C34  O35  111.77  3.000
 H4R  O35  C34  O36  122.84  3.000
 H4R  C33  C34  O36  125.37  3.000
 H4R  H10  O35  C34  109.91  3.000
 H4R  H12  C33  H11  105.33  3.000
 H4R  H12  C33  C32  111.03  3.000
 H4R  H11  C33  C32  109.79  3.000
 H4R  H12  C33  C34  109.14  3.000
 H4R  H11  C33  C34  106.61  3.000
 H4R  C32  C33  C34  114.45  3.000
 H4R  H14  C32  H13  106.59  3.000
 H4R  H14  C32  C31  109.74  3.000
 H4R  H13  C32  C31  109.58  3.000
 H4R  H14  C32  C33  107.49  3.000
 H4R  H13  C32  C33  110.36  3.000
 H4R  C31  C32  C33  112.87  3.000
 H4R  C28  N27  C26  107.26  3.000
 H4R  C28  N27  C31  115.93  3.000
 H4R  C26  N27  C31  114.19  3.000
 H4R  H19  C26  H18  107.40  3.000
 H4R  H19  C26  C24  113.87  3.000
 H4R  H18  C26  C24  108.54  3.000
 H4R  H19  C26  N27  110.54  3.000
 H4R  H18  C26  N27  112.81  3.000
 H4R  C24  C26  N27  103.77  3.000
 H4R  H20  C24  C23  118.65  3.000
 H4R  H20  C24  C25  122.10  3.000
 H4R  C23  C24  C25   60.61  3.000
 H4R  H20  C24  C26  119.50  3.000
 H4R  C25  C24  C26  106.31  3.000
 H4R  C23  C24  C26  115.65  3.000
 H4R  H22  C28  H21  107.49  3.000
 H4R  H22  C28  C25  108.64  3.000
 H4R  H21  C28  C25  113.27  3.000
 H4R  H22  C28  N27  112.73  3.000
 H4R  H21  C28  N27  111.16  3.000
 H4R  C25  C28  N27  103.61  3.000
 H4R  H23  C25  C23  118.50  3.000
 H4R  H23  C25  C28  119.49  3.000
 H4R  C23  C25  C28  115.56  3.000
 H4R  H23  C25  C24  122.27  3.000
 H4R  C28  C25  C24  106.57  3.000
 H4R  C23  C25  C24   60.49  3.000
 H4R  H24  C23  C25  117.01  3.000
 H4R  H24  C23  C24  117.27  3.000
 H4R  C25  C23  C24   58.90  3.000
 H4R  H24  C23  C22  114.74  3.000
 H4R  C25  C23  C22  118.83  3.000
 H4R  C24  C23  C22  118.90  3.000
 H4R  C7   C5   C6   119.33  3.000
 H4R  C6   C5   C4   118.94  3.000
 H4R  C7   C5   C4   121.73  3.000
 H4R  H25  C6   C5   120.32  3.000
 H4R  H25  C6   C1   118.95  3.000
 H4R  C5   C6   C1   120.73  3.000
 H4R  C8   C7   O11  108.86  3.000
 H4R  O11  C7   C5   118.24  3.000
 H4R  C8   C7   C5   132.89  3.000
 H4R  N10  O11  C7   110.05  3.000
 H4R  C9   N10  O11  106.11  3.000
 H4R  C12  C9   C8   127.94  3.000
 H4R  C8   C9   N10  111.41  3.000
 H4R  C12  C9   N10  120.64  3.000
 H4R  H26  C8   C9   127.89  3.000
 H4R  H26  C8   C7   128.56  3.000
 H4R  C9   C8   C7   103.55  3.000
 H4R  H28  C12  H27  107.23  3.000
 H4R  H28  C12  N13  110.42  3.000
 H4R  H27  C12  N13  107.65  3.000
 H4R  H28  C12  C9   110.27  3.000
 H4R  H27  C12  C9   109.94  3.000
 H4R  N13  C12  C9   111.21  3.000
 H4R  C12  N13  C17  127.25  3.000
 H4R  C12  N13  C14  125.46  3.000
 H4R  C17  N13  C14  107.24  3.000
 H4R  H29  O20  C18  107.75  3.000
 H4R  C17  N16  C15  106.04  3.000
 H4R  H16  C31  H15  106.52  3.000
 H4R  H16  C31  N27  107.54  3.000
 H4R  H15  C31  N27  111.40  3.000
 H4R  H16  C31  C32  109.39  3.000
 H4R  H15  C31  C32  109.27  3.000
 H4R  N27  C31  C32  112.52  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
 H4R  CONST_01  C7   C5   C6   C1    180.00   0.0  0
 H4R  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 H4R  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 H4R  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 H4R  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 H4R  CONST_06  C7   C5   C4   C3    180.00   0.0  0
 H4R  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 H4R  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 H4R  CONST_09  C8   C7   C5   C4    180.00   0.0  0
 H4R  CONST_10  O11  C7   C5   C4      0.00   0.0  0
 H4R  CONST_11  C17  N16  C15  C14     0.00   0.0  0
 H4R  CONST_12  N16  C17  N13  C14     0.00   0.0  0
 H4R  CONST_13  N13  C17  N16  C15     0.00   0.0  0
 H4R  CONST_14  C17  N13  C14  C15     0.00   0.0  0
 H4R  CONST_15  C9   C8   C7   C5    180.00   0.0  0
 H4R  CONST_16  N10  O11  C7   C5    180.00   0.0  0
 H4R  CONST_17  C8   C7   C5   C6      0.00   0.0  0
 H4R  CONST_18  O11  C7   C5   C6    180.00   0.0  0
 H4R  CONST_19  N10  C9   C8   C7      0.00   0.0  0
 H4R  CONST_20  C9   N10  O11  C7      0.00   0.0  0
 H4R  CONST_21  C8   C9   N10  O11     0.00   0.0  0
 H4R  CONST_22  C9   C8   C7   O11     0.00   0.0  0
 H4R  CONST_23  C8   C7   O11  N10     0.00   0.0  0
 H4R  CONST_24  N16  C15  C14  N13     0.00   0.0  0
 H4R  CONST_25  C21  C2   C3   C4    180.00   0.0  0
 H4R  CONST_26  C18  C17  N13  C14   180.00   0.0  0
 H4R  CONST_27  C18  C17  N16  C15   180.00   0.0  0
 H4R  CONST_28  C12  N13  C14  C15   180.00   0.0  0
 H4R  CONST_29  C6   C1   C2   C21   180.00   0.0  0
 H4R  CONST_30  C12  C9   C8   C7    180.00   0.0  0
 H4R  CONST_31  C12  C9   N10  O11   180.00   0.0  0
 H4R  CONST_32  N16  C17  N13  C12   180.00   0.0  0
 H4R  CONST_33  H2   C3   C2   C1    180.00   0.0  0
 H4R  CONST_34  H25  C6   C1   C2    180.00   0.0  0
 H4R  CONST_35  H3   C4   C3   C2    180.00   0.0  0
 H4R  CONST_36  H1   C1   C2   C3    180.00   0.0  0
 H4R  CONST_37  H5   C15  N16  C17   180.00   0.0  0
 H4R  CONST_38  H4   C14  N13  C17   180.00   0.0  0
 H4R  CONST_39  H26  C8   C7   C5      0.00   0.0  0
 H4R  CONST_40  H10  O35  C34  O36     0.00   0.0  0
 H4R  Var_01    C23  C24  C26  N27    43.90  30.0  1
 H4R  Var_02    C23  C25  C28  N27   -44.29  30.0  1
 H4R  Var_03    C25  C23  C24  C26   -94.99  30.0  1
 H4R  Var_04    C25  C28  N27  C26   -34.61  30.0  1
 H4R  Var_05    C28  N27  C26  C24    34.84  30.0  1
 H4R  Var_06    C9   C12  N13  C14  -105.09  30.0  2
 H4R  Var_07    N13  C12  C9   N10  -126.73  30.0  2
 H4R  Var_08    C24  C23  C22  C21  -122.02  30.0  3
 H4R  Var_09    C26  N27  C31  C32   169.54  30.0  1
 H4R  Var_10    N27  C31  C32  C33  -178.90  30.0  2
 H4R  Var_11    C32  C33  C34  O36    14.40  30.0  3
 H4R  Var_12    C31  C32  C33  C34    70.91  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
 H4R  chir_01  C18  O20  C19  C17  negativ
 H4R  chir_02  C24  C23  C25  C26  both
 H4R  chir_03  C25  C28  C24  C23  both
 H4R  chir_04  C23  C22  C24  C25  both

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
 H4R  plan-1  C5   0.020
 H4R  plan-1  C7   0.020
 H4R  plan-1  O11  0.020
 H4R  plan-1  N10  0.020
 H4R  plan-1  C9   0.020
 H4R  plan-1  C8   0.020
 H4R  plan-1  C12  0.020
 H4R  plan-1  H26  0.020
 H4R  plan-2  C14  0.020
 H4R  plan-2  C15  0.020
 H4R  plan-2  C18  0.020
 H4R  plan-2  C17  0.020
 H4R  plan-2  C12  0.020
 H4R  plan-2  N13  0.020
 H4R  plan-2  N16  0.020
 H4R  plan-2  H4   0.020
 H4R  plan-2  H5   0.020
 H4R  plan-3  C1   0.020
 H4R  plan-3  C2   0.020
 H4R  plan-3  C3   0.020
 H4R  plan-3  C4   0.020
 H4R  plan-3  C21  0.020
 H4R  plan-3  C22  0.020
 H4R  plan-3  C5   0.020
 H4R  plan-3  C6   0.020
 H4R  plan-3  C7   0.020
 H4R  plan-3  H1   0.020
 H4R  plan-3  H2   0.020
 H4R  plan-3  H3   0.020
 H4R  plan-3  H25  0.020
 H4R  plan-4  O36  0.020
 H4R  plan-4  C34  0.020
 H4R  plan-4  O35  0.020
 H4R  plan-4  C33  0.020
 H4R  plan-4  H10  0.020

