# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 11:55:23 2021
#   Inital geometry file: a 163 line input string
#   Ligand name: [(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
#
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
 2U7  2U7  '[(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid'  ligand  67  36  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2U7
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
 2U7  C16  C   CR16  0  -0.249  16.0169   1.9301  -37.1340
 2U7  C15  C   CR6   0  -0.022  17.0926   2.7760  -36.9178
 2U7  CL2  CL  CL    0  -0.129  16.8915   4.4788  -37.1755
 2U7  C14  C   CR16  0  -0.224  18.3218   2.2896  -36.5038
 2U7  C13  C   CR16  0  -0.245  18.4632   0.9235  -36.3028
 2U7  C12  C   CR16  0  -0.294  17.3952   0.0629  -36.5064
 2U7  C6   C   CR6   0   0.106  16.1669   0.5659  -36.9233
 2U7  C2   C   CH1   0  -0.028  14.9829  -0.3448  -37.0917
 2U7  O1   O   O2    0  -0.479  15.3970  -1.5325  -37.7052
 2U7  C3   C   CH1   0  -0.065  14.3083  -2.3454  -38.0517
 2U7  C22  C   CH2   0  -0.620  14.8672  -3.6821  -38.4993
 2U7  C23  C   C     0   0.558  15.7521  -3.5447  -39.7089
 2U7  O4   O   OH1   0  -0.591  16.6645  -4.5067  -39.7595
 2U7  O3   O   O     0  -0.443  15.6339  -2.6972  -40.5573
 2U7  C4   C   C     0   0.579  13.3162  -2.5585  -36.9142
 2U7  O2   O   O     0  -0.491  12.4798  -3.4429  -37.0171
 2U7  N1   N   NT    0  -0.506  13.3901  -1.7444  -35.8432
 2U7  C17  C   CH1   0  -0.074  12.6182  -2.0624  -34.6373
 2U7  C19  C   CH2   0  -0.429  11.1026  -1.8890  -34.8067
 2U7  C21  C   CH3   0  -0.676  10.3961  -1.6347  -33.4819
 2U7  C18  C   CH2   0  -0.622  12.9415  -3.4461  -34.0699
 2U7  S1   S   S     0   1.236  14.6926  -3.6253  -33.6958
 2U7  O5   O   OS    0  -0.668  15.4273  -3.8090  -34.9522
 2U7  O6   O   OS    0  -0.682  15.0814  -2.4914  -32.8469
 2U7  C20  C   CT    0  -0.266  14.8516  -5.1637  -32.7151
 2U7  C25  C   CH3   0  -0.656  14.0143  -5.0451  -31.4476
 2U7  C26  C   CH3   0  -0.649  14.4072  -6.3400  -33.5770
 2U7  C24  C   CH3   0  -0.645  16.3379  -5.2729  -32.3752
 2U7  C1   C   CH1   0  -0.135  14.3782  -0.6719  -35.7216
 2U7  C5   C   CR6   0   0.105  13.7769   0.5758  -35.1251
 2U7  C7   C   CR16  0  -0.295  12.6521   1.1685  -35.6902
 2U7  C8   C   CR16  0  -0.195  12.1311   2.3435  -35.1733
 2U7  C9   C   CR6   0  -0.050  12.7509   2.9312  -34.0807
 2U7  CL1  CL  CL    0  -0.127  12.1076   4.4024  -33.4287
 2U7  C10  C   CR16  0  -0.194  13.8731   2.3627  -33.5017
 2U7  C11  C   CR16  0  -0.290  14.3771   1.1833  -34.0299
 2U7  H1   H   HCR6  0   0.275  15.0653   2.3287  -37.4615
 2U7  H2   H   HCR6  0   0.281  19.1544   2.9601  -36.3404
 2U7  H3   H   HCR6  0   0.270  19.4182   0.5314  -35.9802
 2U7  H4   H   HCR6  0   0.262  17.5238  -0.9985  -36.3386
 2U7  H5   H   HCH1  0   0.257  14.2256   0.1607  -37.7110
 2U7  H6   H   HCH1  0   0.271  13.7402  -1.8871  -38.8763
 2U7  H7   H   HCH2  0   0.308  14.0464  -4.3485  -38.7758
 2U7  H8   H   HCH2  0   0.290  15.4019  -4.1637  -37.6797
 2U7  H9   H   HOH1  0   0.481  17.1813  -4.4333  -40.5762
 2U7  H10  H   HCH1  0   0.284  12.9340  -1.3294  -33.8932
 2U7  H11  H   HCH2  0   0.246  10.9349  -1.0387  -35.4702
 2U7  H12  H   HCH2  0   0.244  10.6728  -2.7590  -35.3027
 2U7  H13  H   HCH3  0   0.243   9.3310  -1.4723  -33.6449
 2U7  H14  H   HCH3  0   0.226  10.4893  -2.4733  -32.7908
 2U7  H15  H   HCH3  0   0.225  10.7927  -0.7483  -32.9834
 2U7  H16  H   HCH2  0   0.311  12.4011  -3.5777  -33.1328
 2U7  H17  H   HCH2  0   0.310  12.6573  -4.2486  -34.7468
 2U7  H18  H   HCH3  0   0.256  14.2512  -4.1458  -30.8803
 2U7  H19  H   HCH3  0   0.249  12.9434  -5.0584  -31.6508
 2U7  H20  H   HCH3  0   0.263  14.2261  -5.9040  -30.8097
 2U7  H21  H   HCH3  0   0.260  14.5201  -7.2565  -32.9968
 2U7  H22  H   HCH3  0   0.250  13.3592  -6.2734  -33.8704
 2U7  H23  H   HCH3  0   0.255  15.0155  -6.4363  -34.4747
 2U7  H24  H   HCH3  0   0.253  16.6737  -4.4557  -31.7383
 2U7  H25  H   HCH3  0   0.260  16.4962  -6.2050  -31.8323
 2U7  H26  H   HCH3  0   0.252  16.9593  -5.3002  -33.2694
 2U7  H27  H   HCH1  0   0.274  15.1909  -1.0105  -35.0707
 2U7  H28  H   HCR6  0   0.270  12.1640   0.7153  -36.5448
 2U7  H29  H   HCR6  0   0.282  11.2552   2.7954  -35.6184
 2U7  H30  H   HCR6  0   0.281  14.3490   2.8273  -32.6490
 2U7  H31  H   HCR6  0   0.264  15.2534   0.7367  -33.5762

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
 2U7  O3   C23  double    1.205  0.020  1.205
 2U7  O4   C23  single    1.327  0.020  1.327
 2U7  C23  C22  single    1.505  0.020  1.505
 2U7  CL2  C15  single    1.734  0.020  1.734
 2U7  C22  C3   single    1.516  0.020  1.516
 2U7  C3   O1   single    1.402  0.020  1.402
 2U7  C3   C4   single    1.524  0.020  1.524
 2U7  C15  C16  aromatic  1.385  0.020  1.385
 2U7  C15  C14  aromatic  1.385  0.020  1.385
 2U7  C16  C6   aromatic  1.388  0.020  1.388
 2U7  O1   C2   single    1.399  0.020  1.399
 2U7  C14  C13  aromatic  1.388  0.020  1.388
 2U7  C6   C2   single    1.503  0.020  1.503
 2U7  C6   C12  aromatic  1.391  0.020  1.391
 2U7  C2   C1   single    1.533  0.020  1.533
 2U7  C13  C12  aromatic  1.387  0.020  1.387
 2U7  C4   O2   double    1.222  0.020  1.222
 2U7  C4   N1   single    1.347  0.020  1.347
 2U7  C7   C8   aromatic  1.385  0.020  1.385
 2U7  C7   C5   aromatic  1.391  0.020  1.391
 2U7  C8   C9   aromatic  1.387  0.020  1.387
 2U7  C1   N1   single    1.463  0.020  1.463
 2U7  C1   C5   single    1.508  0.020  1.508
 2U7  N1   C17  single    1.467  0.020  1.467
 2U7  C5   C11  aromatic  1.389  0.020  1.389
 2U7  C19  C17  single    1.535  0.020  1.535
 2U7  C19  C21  single    1.523  0.020  1.523
 2U7  C9   CL1  single    1.733  0.020  1.733
 2U7  C9   C10  aromatic  1.385  0.020  1.385
 2U7  O5   S1   double    1.467  0.020  1.467
 2U7  C17  C18  single    1.530  0.020  1.530
 2U7  C26  C20  single    1.525  0.020  1.525
 2U7  C11  C10  aromatic  1.387  0.020  1.387
 2U7  C18  S1   single    1.800  0.020  1.800
 2U7  S1   C20  single    1.831  0.020  1.831
 2U7  S1   O6   double    1.469  0.020  1.469
 2U7  C20  C25  single    1.524  0.020  1.524
 2U7  C20  C24  single    1.529  0.020  1.529
 2U7  C16  H1   single    0.930  0.020  1.080
 2U7  C14  H2   single    0.930  0.020  1.080
 2U7  C13  H3   single    0.930  0.020  1.080
 2U7  C12  H4   single    0.930  0.020  1.080
 2U7  C2   H5   single    0.970  0.020  1.090
 2U7  C3   H6   single    0.970  0.020  1.090
 2U7  C22  H7   single    0.970  0.020  1.090
 2U7  C22  H8   single    0.970  0.020  1.090
 2U7  O4   H9   single    0.850  0.020  0.980
 2U7  C17  H10  single    0.970  0.020  1.090
 2U7  C19  H11  single    0.970  0.020  1.090
 2U7  C19  H12  single    0.970  0.020  1.090
 2U7  C21  H13  single    0.970  0.020  1.090
 2U7  C21  H14  single    0.970  0.020  1.090
 2U7  C21  H15  single    0.970  0.020  1.090
 2U7  C18  H16  single    0.970  0.020  1.090
 2U7  C18  H17  single    0.970  0.020  1.090
 2U7  C25  H18  single    0.970  0.020  1.090
 2U7  C25  H19  single    0.970  0.020  1.090
 2U7  C25  H20  single    0.970  0.020  1.090
 2U7  C26  H21  single    0.970  0.020  1.090
 2U7  C26  H22  single    0.970  0.020  1.090
 2U7  C26  H23  single    0.970  0.020  1.090
 2U7  C24  H24  single    0.970  0.020  1.090
 2U7  C24  H25  single    0.970  0.020  1.090
 2U7  C24  H26  single    0.970  0.020  1.090
 2U7  C1   H27  single    0.970  0.020  1.090
 2U7  C7   H28  single    0.930  0.020  1.080
 2U7  C8   H29  single    0.930  0.020  1.080
 2U7  C10  H30  single    0.930  0.020  1.080
 2U7  C11  H31  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
 2U7  H1   C16  C6   120.18  3.000
 2U7  H1   C16  C15  120.33  3.000
 2U7  C6   C16  C15  119.50  3.000
 2U7  C14  C15  CL2  119.48  3.000
 2U7  C14  C15  C16  121.41  3.000
 2U7  CL2  C15  C16  119.11  3.000
 2U7  H2   C14  C13  120.66  3.000
 2U7  H2   C14  C15  120.71  3.000
 2U7  C13  C14  C15  118.64  3.000
 2U7  H3   C13  C12  119.92  3.000
 2U7  H3   C13  C14  119.34  3.000
 2U7  C12  C13  C14  120.74  3.000
 2U7  H4   C12  C6   120.40  3.000
 2U7  H4   C12  C13  119.63  3.000
 2U7  C6   C12  C13  119.97  3.000
 2U7  C2   C6   C12  120.66  3.000
 2U7  C12  C6   C16  119.74  3.000
 2U7  C2   C6   C16  119.55  3.000
 2U7  H5   C2   C1   109.23  3.000
 2U7  H5   C2   O1   110.27  3.000
 2U7  C1   C2   O1   109.11  3.000
 2U7  H5   C2   C6   109.07  3.000
 2U7  C1   C2   C6   109.87  3.000
 2U7  O1   C2   C6   109.28  3.000
 2U7  C3   O1   C2   111.76  3.000
 2U7  H6   C3   C4   106.33  3.000
 2U7  H6   C3   C22  109.63  3.000
 2U7  C4   C3   C22  109.69  3.000
 2U7  H6   C3   O1   110.14  3.000
 2U7  C4   C3   O1   113.70  3.000
 2U7  C22  C3   O1   107.33  3.000
 2U7  H8   C22  H7   106.81  3.000
 2U7  H8   C22  C23  110.85  3.000
 2U7  H7   C22  C23  107.09  3.000
 2U7  H8   C22  C3   110.37  3.000
 2U7  H7   C22  C3   109.60  3.000
 2U7  C23  C22  C3   111.93  3.000
 2U7  O3   C23  O4   123.41  3.000
 2U7  O4   C23  C22  111.64  3.000
 2U7  O3   C23  C22  124.91  3.000
 2U7  H9   O4   C23  110.12  3.000
 2U7  N1   C4   O2   122.82  3.000
 2U7  N1   C4   C3   118.23  3.000
 2U7  O2   C4   C3   118.95  3.000
 2U7  C1   N1   C17  116.49  3.000
 2U7  C17  N1   C4   119.58  3.000
 2U7  C1   N1   C4   123.09  3.000
 2U7  H10  C17  C18  107.06  3.000
 2U7  H10  C17  C19  106.57  3.000
 2U7  C18  C17  C19  110.60  3.000
 2U7  H10  C17  N1   105.23  3.000
 2U7  C18  C17  N1   112.94  3.000
 2U7  C19  C17  N1   113.86  3.000
 2U7  H12  C19  H11  106.53  3.000
 2U7  H12  C19  C21  110.27  3.000
 2U7  H11  C19  C21  109.11  3.000
 2U7  H12  C19  C17  110.46  3.000
 2U7  H11  C19  C17  107.87  3.000
 2U7  C21  C19  C17  112.39  3.000
 2U7  H15  C21  H14  107.70  3.000
 2U7  H15  C21  H13  107.60  3.000
 2U7  H14  C21  H13  107.03  3.000
 2U7  H15  C21  C19  111.37  3.000
 2U7  H14  C21  C19  112.53  3.000
 2U7  H13  C21  C19  110.38  3.000
 2U7  H17  C18  H16  108.45  3.000
 2U7  H17  C18  S1   108.07  3.000
 2U7  H16  C18  S1   106.96  3.000
 2U7  H17  C18  C17  112.41  3.000
 2U7  H16  C18  C17  108.87  3.000
 2U7  S1   C18  C17  111.89  3.000
 2U7  C20  S1   O6   108.42  3.000
 2U7  O6   S1   O5   117.33  3.000
 2U7  C20  S1   O5   108.06  3.000
 2U7  O6   S1   C18  107.51  3.000
 2U7  C20  S1   C18  106.23  3.000
 2U7  O5   S1   C18  108.77  3.000
 2U7  C24  C20  C26  110.73  3.000
 2U7  C24  C20  C25  110.79  3.000
 2U7  C26  C20  C25  111.72  3.000
 2U7  C24  C20  S1   105.28  3.000
 2U7  C25  C20  S1   109.41  3.000
 2U7  C26  C20  S1   108.67  3.000
 2U7  H20  C25  H19  106.87  3.000
 2U7  H20  C25  H18  107.66  3.000
 2U7  H19  C25  H18  108.72  3.000
 2U7  H20  C25  C20  108.57  3.000
 2U7  H19  C25  C20  112.57  3.000
 2U7  H18  C25  C20  112.21  3.000
 2U7  H23  C26  H22  108.70  3.000
 2U7  H23  C26  H21  107.85  3.000
 2U7  H22  C26  H21  107.09  3.000
 2U7  H23  C26  C20  111.81  3.000
 2U7  H22  C26  C20  112.65  3.000
 2U7  H21  C26  C20  108.51  3.000
 2U7  H26  C24  H25  107.73  3.000
 2U7  H26  C24  H24  108.84  3.000
 2U7  H25  C24  H24  107.79  3.000
 2U7  H26  C24  C20  111.96  3.000
 2U7  H25  C24  C20  108.24  3.000
 2U7  H24  C24  C20  112.10  3.000
 2U7  H27  C1   C5   108.46  3.000
 2U7  H27  C1   N1   108.90  3.000
 2U7  C5   C1   N1   111.72  3.000
 2U7  H27  C1   C2   107.73  3.000
 2U7  C5   C1   C2   109.53  3.000
 2U7  N1   C1   C2   110.40  3.000
 2U7  C11  C5   C7   118.91  3.000
 2U7  C11  C5   C1   120.10  3.000
 2U7  C7   C5   C1   120.94  3.000
 2U7  H28  C7   C8   118.66  3.000
 2U7  H28  C7   C5   120.42  3.000
 2U7  C8   C7   C5   120.91  3.000
 2U7  H29  C8   C9   120.61  3.000
 2U7  H29  C8   C7   120.35  3.000
 2U7  C9   C8   C7   119.03  3.000
 2U7  C10  C9   CL1  119.47  3.000
 2U7  C10  C9   C8   121.17  3.000
 2U7  CL1  C9   C8   119.36  3.000
 2U7  H30  C10  C11  120.37  3.000
 2U7  H30  C10  C9   120.66  3.000
 2U7  C11  C10  C9   118.97  3.000
 2U7  H31  C11  C10  119.02  3.000
 2U7  H31  C11  C5   119.98  3.000
 2U7  C10  C11  C5   121.00  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
 2U7  CONST_01  C13  C14  C15  C16    0.00   0.0  0
 2U7  CONST_02  C13  C12  C6   C16    0.00   0.0  0
 2U7  CONST_03  C12  C6   C16  C15    0.00   0.0  0
 2U7  CONST_04  C12  C13  C14  C15    0.00   0.0  0
 2U7  CONST_05  C6   C16  C15  C14    0.00   0.0  0
 2U7  CONST_06  C6   C12  C13  C14    0.00   0.0  0
 2U7  CONST_07  C9   C8   C7   C5     0.00   0.0  0
 2U7  CONST_08  C9   C10  C11  C5     0.00   0.0  0
 2U7  CONST_09  C10  C9   C8   C7     0.00   0.0  0
 2U7  CONST_10  C10  C11  C5   C7     0.00   0.0  0
 2U7  CONST_11  C11  C5   C7   C8     0.00   0.0  0
 2U7  CONST_12  C11  C10  C9   C8     0.00   0.0  0
 2U7  CONST_13  C2   C6   C16  C15  180.00   0.0  0
 2U7  CONST_14  C2   C6   C12  C13  180.00   0.0  0
 2U7  CONST_15  C8   C7   C5   C1   180.00   0.0  0
 2U7  CONST_16  C10  C11  C5   C1   180.00   0.0  0
 2U7  CONST_17  C1   N1   C4   C3     0.00   0.0  0
 2U7  CONST_18  C6   C16  C15  CL2  180.00   0.0  0
 2U7  CONST_19  C13  C14  C15  CL2  180.00   0.0  0
 2U7  CONST_20  CL1  C9   C8   C7   180.00   0.0  0
 2U7  CONST_21  C11  C10  C9   CL1  180.00   0.0  0
 2U7  CONST_22  C17  N1   C4   C3   180.00   0.0  0
 2U7  CONST_23  C1   N1   C4   O2   180.00   0.0  0
 2U7  CONST_24  H2   C14  C15  C16  180.00   0.0  0
 2U7  CONST_25  H4   C12  C6   C16  180.00   0.0  0
 2U7  CONST_26  H3   C13  C14  C15  180.00   0.0  0
 2U7  CONST_27  H1   C16  C15  C14  180.00   0.0  0
 2U7  CONST_28  H28  C7   C5   C1     0.00   0.0  0
 2U7  CONST_29  H31  C11  C5   C1     0.00   0.0  0
 2U7  CONST_30  H29  C8   C7   C5   180.00   0.0  0
 2U7  CONST_31  H30  C10  C11  C5   180.00   0.0  0
 2U7  CONST_32  C17  N1   C4   O2     0.00   0.0  0
 2U7  CONST_33  H9   O4   C23  C22  180.00   0.0  0
 2U7  Var_01    O3   C23  C22  C3   -29.49  30.0  3
 2U7  Var_02    O5   S1   C18  C17  -75.60  30.0  3
 2U7  Var_03    C26  C20  S1   C18   62.94  30.0  3
 2U7  Var_04    H13  C21  C19  C17  177.46  30.0  3
 2U7  Var_05    H21  C26  C20  S1   178.99  30.0  3
 2U7  Var_06    H18  C25  C20  S1   -53.35  30.0  3
 2U7  Var_07    H24  C24  C20  S1    64.16  30.0  3

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
 2U7  chir_01  C2   O1  C6   C1   positiv
 2U7  chir_02  C3   O1  C4   C22  positiv
 2U7  chir_03  C17  N1  C19  C18  negativ
 2U7  chir_04  C1   N1  C5   C2   positiv

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
 2U7  plan-1  C16  0.020
 2U7  plan-1  C15  0.020
 2U7  plan-1  CL2  0.020
 2U7  plan-1  C14  0.020
 2U7  plan-1  C13  0.020
 2U7  plan-1  C12  0.020
 2U7  plan-1  C6   0.020
 2U7  plan-1  C2   0.020
 2U7  plan-1  H1   0.020
 2U7  plan-1  H2   0.020
 2U7  plan-1  H3   0.020
 2U7  plan-1  H4   0.020
 2U7  plan-2  C1   0.020
 2U7  plan-2  C5   0.020
 2U7  plan-2  C7   0.020
 2U7  plan-2  C8   0.020
 2U7  plan-2  C9   0.020
 2U7  plan-2  CL1  0.020
 2U7  plan-2  C10  0.020
 2U7  plan-2  C11  0.020
 2U7  plan-2  H28  0.020
 2U7  plan-2  H29  0.020
 2U7  plan-2  H30  0.020
 2U7  plan-2  H31  0.020
 2U7  plan-3  C22  0.020
 2U7  plan-3  C23  0.020
 2U7  plan-3  O4   0.020
 2U7  plan-3  O3   0.020
 2U7  plan-3  H9   0.020
 2U7  plan-4  C3   0.020
 2U7  plan-4  C4   0.020
 2U7  plan-4  O2   0.020
 2U7  plan-4  N1   0.020
 2U7  plan-4  C17  0.020
 2U7  plan-4  C1   0.020

