# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 18:46:07 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC([C@H](Oc1nc(C)cc(n1)c2ccc(C)c(N)c2)C(O)=O)(c3ccccc3)c4ccccc4
#
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
 O6D  O6D  '(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid'  ligand  61  35  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O6D
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
 O6D  C4   C  CR6    0   0.292   5.7048  -1.1264   0.7359
 O6D  C5   C  CR16   0  -0.361   4.4573  -0.5563   0.4856
 O6D  C6   C  CR6    0   0.048   4.3293   0.6565  -0.1875
 O6D  C7   C  CR6    0   0.286   2.9828   1.2253  -0.4104
 O6D  C8   C  CR16   0  -0.419   2.7851   2.5163  -0.8988
 O6D  C9   C  CR6    0   0.292   1.4774   2.9370  -1.0849
 O6D  C11  C  CR6    0   0.592   0.7375   0.9571  -0.2976
 O6D  C14  C  CH1    0  -0.103  -1.5626   0.6374   0.1169
 O6D  C15  C  CT     0   0.117  -2.5035  -0.5674   0.3492
 O6D  C24  C  CR16   0  -0.275  -6.6193   0.6402  -0.2831
 O6D  C29  C  CR16   0  -0.270  -2.0372  -3.8340  -2.4673
 O6D  C23  C  CR16   0  -0.243  -6.2153   0.1582   0.9524
 O6D  C25  C  CR16   0  -0.246  -5.6850   0.7426  -1.3060
 O6D  C28  C  CR16   0  -0.244  -2.5962  -4.0411  -1.2132
 O6D  C30  C  CR16   0  -0.246  -1.6034  -2.5628  -2.8123
 O6D  C1   C  CR16   0  -0.349   5.4803   1.3028  -0.6349
 O6D  C22  C  CR16   0  -0.313  -4.8936  -0.2131   1.1696
 O6D  C26  C  CR16   0  -0.288  -4.3694   0.3647  -1.0890
 O6D  C27  C  CR16   0  -0.283  -2.7162  -2.9883  -0.3179
 O6D  C31  C  CR16   0  -0.309  -1.7166  -1.5119  -1.9105
 O6D  C2   C  CR16   0  -0.286   6.7214   0.7343  -0.3914
 O6D  C21  C  CR6    0   0.163  -3.9522  -0.1120   0.1520
 O6D  C20  C  CR6    0   0.112  -2.2714  -1.7086  -0.6486
 O6D  C3   C  CR6    0   0.048   6.8658  -0.4660   0.2915
 O6D  C16  C  C      0   0.427  -1.6830   1.6715   1.2681
 O6D  C34  C  CH3    0  -0.746   8.2194  -1.0458   0.5667
 O6D  C33  C  CH3    0  -0.720   1.1583   4.2881  -1.6373
 O6D  N12  N  N      0  -0.480   1.9453   0.4510  -0.1104
 O6D  N10  N  N      0  -0.483   0.4468   2.1484  -0.7883
 O6D  N35  N  NH2    0  -0.860   5.8031  -2.2946   1.4662
 O6D  O17  O  O      0  -0.586  -0.7338   1.7461   2.0657
 O6D  O18  O  OC    -1  -0.583  -2.7383   2.3240   1.2710
 O6D  O13  O  O2     0  -0.463  -0.2435   0.1245   0.0123
 O6D  O19  O  O2     0  -0.501  -2.4236  -1.0420   1.6689
 O6D  H1   H  HCR6   0   0.257   3.5648  -1.0652   0.8283
 O6D  H2   H  HCR6   0   0.266   3.6050   3.1810  -1.1247
 O6D  H3   H  HCH1   0   0.246  -1.8412   1.1291  -0.8189
 O6D  H6   H  HCR6   0   0.248  -6.9315   0.0710   1.7598
 O6D  H7   H  HCR6   0   0.249  -5.9820   1.1120  -2.2793
 O6D  H8   H  HCR6   0   0.253  -2.9442  -5.0258  -0.9284
 O6D  H9   H  HCR6   0   0.254  -1.1679  -2.3819  -3.7868
 O6D  H10  H  HCR6   0   0.245   5.4292   2.2353  -1.1798
 O6D  H11  H  HCR6   0   0.246  -4.6067  -0.5762   2.1450
 O6D  H12  H  HCR6   0   0.242  -3.6690   0.4396  -1.9114
 O6D  H13  H  HCR6   0   0.254  -3.1663  -3.1714   0.6496
 O6D  H14  H  HCR6   0   0.248  -1.3693  -0.5356  -2.2203
 O6D  H15  H  HCR6   0   0.248   7.6118   1.2432  -0.7416
 O6D  H16  H  HCH3   0   0.244   8.3545  -2.0215   0.0910
 O6D  H17  H  HCH3   0   0.256   9.0085  -0.3933   0.1968
 O6D  H18  H  HCH3   0   0.247   8.3808  -1.1920   1.6375
 O6D  H19  H  HCH3   0   0.261   0.7557   4.1951  -2.6476
 O6D  H20  H  HCH3   0   0.257   0.3978   4.7789  -1.0306
 O6D  H21  H  HCH3   0   0.248   2.0388   4.9254  -1.6815
 O6D  H22  H  HCH3   0   0.228  -0.4797  -0.7985   2.3803
 O6D  H23  H  HCH3   0   0.225  -1.4453  -2.1210   3.0567
 O6D  H24  H  HCH3   0   0.207  -0.7478  -2.2819   1.4435
 O6D  H25  H  HNH2   0   0.382   6.5967  -2.8806   1.2622
 O6D  H26  H  HNH2   0   0.380   4.9558  -2.8377   1.5188
 O6D  H4   H  HCR6   0   0.249  -7.6492   0.9282  -0.4509
 O6D  C32  C  CH3    0  -0.412  -1.2039  -1.5771   2.1433
 O6D  H5   H  HCR6   0   0.253  -1.9426  -4.6539  -3.1673

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
 O6D  C29  C28  aromatic  1.389  0.020  1.389
 O6D  C29  C30  aromatic  1.387  0.020  1.387
 O6D  C28  C27  aromatic  1.387  0.020  1.387
 O6D  C30  C31  aromatic  1.389  0.020  1.389
 O6D  C27  C20  aromatic  1.395  0.020  1.395
 O6D  C31  C20  aromatic  1.392  0.020  1.392
 O6D  C20  C15  single    1.534  0.020  1.534
 O6D  C23  C22  aromatic  1.390  0.020  1.390
 O6D  C23  C24  aromatic  1.386  0.020  1.386
 O6D  C22  C21  aromatic  1.390  0.020  1.390
 O6D  C24  C25  aromatic  1.389  0.020  1.389
 O6D  C21  C15  single    1.531  0.020  1.531
 O6D  C21  C26  aromatic  1.393  0.020  1.393
 O6D  C15  O19  single    1.405  0.020  1.405
 O6D  C15  C14  single    1.546  0.020  1.546
 O6D  C25  C26  aromatic  1.386  0.020  1.386
 O6D  C33  C9   single    1.494  0.020  1.494
 O6D  O17  C16  deloc     1.242  0.020  1.242
 O6D  O13  C14  single    1.419  0.020  1.419
 O6D  O13  C11  single    1.323  0.020  1.323
 O6D  N10  C9   aromatic  1.331  0.020  1.331
 O6D  N10  C11  aromatic  1.321  0.020  1.321
 O6D  O19  C32  single    1.414  0.020  1.414
 O6D  C14  C16  single    1.552  0.020  1.552
 O6D  C9   C8   aromatic  1.386  0.020  1.386
 O6D  C11  N12  aromatic  1.323  0.020  1.323
 O6D  C16  O18  deloc     1.241  0.020  1.241
 O6D  N12  C7   aromatic  1.329  0.020  1.329
 O6D  C8   C7   aromatic  1.394  0.020  1.394
 O6D  C7   C6   single    1.479  0.020  1.479
 O6D  C6   C5   aromatic  1.393  0.020  1.393
 O6D  C6   C1   aromatic  1.394  0.020  1.394
 O6D  C5   C4   aromatic  1.394  0.020  1.394
 O6D  C1   C2   aromatic  1.387  0.020  1.387
 O6D  C4   N35  single    1.381  0.020  1.381
 O6D  C4   C3   aromatic  1.408  0.020  1.408
 O6D  C2   C3   aromatic  1.388  0.020  1.388
 O6D  C3   C34  single    1.498  0.020  1.498
 O6D  C5   H1   single    0.930  0.020  1.080
 O6D  C8   H2   single    0.930  0.020  1.080
 O6D  C14  H3   single    0.970  0.020  1.090
 O6D  C24  H4   single    0.930  0.020  1.080
 O6D  C29  H5   single    0.930  0.020  1.080
 O6D  C23  H6   single    0.930  0.020  1.080
 O6D  C25  H7   single    0.930  0.020  1.080
 O6D  C28  H8   single    0.930  0.020  1.080
 O6D  C30  H9   single    0.930  0.020  1.080
 O6D  C1   H10  single    0.930  0.020  1.080
 O6D  C22  H11  single    0.930  0.020  1.080
 O6D  C26  H12  single    0.930  0.020  1.080
 O6D  C27  H13  single    0.930  0.020  1.080
 O6D  C31  H14  single    0.930  0.020  1.080
 O6D  C2   H15  single    0.930  0.020  1.080
 O6D  C34  H16  single    0.970  0.020  1.090
 O6D  C34  H17  single    0.970  0.020  1.090
 O6D  C34  H18  single    0.970  0.020  1.090
 O6D  C33  H19  single    0.970  0.020  1.090
 O6D  C33  H20  single    0.970  0.020  1.090
 O6D  C33  H21  single    0.970  0.020  1.090
 O6D  C32  H22  single    0.970  0.020  1.090
 O6D  C32  H23  single    0.970  0.020  1.090
 O6D  C32  H24  single    0.970  0.020  1.090
 O6D  N35  H25  single    0.890  0.020  1.040
 O6D  N35  H26  single    0.890  0.020  1.040

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
 O6D  N35  C4   C3   120.33  3.000
 O6D  C3   C4   C5   119.30  3.000
 O6D  N35  C4   C5   120.30  3.000
 O6D  H1   C5   C6   119.09  3.000
 O6D  H1   C5   C4   119.24  3.000
 O6D  C6   C5   C4   121.67  3.000
 O6D  C1   C6   C7   121.69  3.000
 O6D  C1   C6   C5   118.87  3.000
 O6D  C7   C6   C5   119.44  3.000
 O6D  N12  C7   C8   120.52  3.000
 O6D  C8   C7   C6   122.56  3.000
 O6D  N12  C7   C6   116.92  3.000
 O6D  H2   C8   C9   120.11  3.000
 O6D  H2   C8   C7   122.39  3.000
 O6D  C9   C8   C7   117.50  3.000
 O6D  N10  C9   C33  116.92  3.000
 O6D  N10  C9   C8   121.37  3.000
 O6D  C33  C9   C8   121.70  3.000
 O6D  O13  C11  N10  119.43  3.000
 O6D  N10  C11  N12  126.77  3.000
 O6D  O13  C11  N12  113.76  3.000
 O6D  H3   C14  O13  109.66  3.000
 O6D  H3   C14  C16  108.39  3.000
 O6D  O13  C14  C16  111.57  3.000
 O6D  H3   C14  C15  108.90  3.000
 O6D  C16  C14  C15  111.13  3.000
 O6D  O13  C14  C15  107.16  3.000
 O6D  O19  C15  C20  110.56  3.000
 O6D  O19  C15  C21  105.97  3.000
 O6D  C20  C15  C21  106.30  3.000
 O6D  O19  C15  C14  111.70  3.000
 O6D  C21  C15  C14  108.94  3.000
 O6D  C20  C15  C14  112.95  3.000
 O6D  H4   C24  C25  120.41  3.000
 O6D  H4   C24  C23  120.53  3.000
 O6D  C25  C24  C23  119.07  3.000
 O6D  H5   C29  C30  120.42  3.000
 O6D  H5   C29  C28  120.42  3.000
 O6D  C30  C29  C28  119.16  3.000
 O6D  H6   C23  C22  119.40  3.000
 O6D  H6   C23  C24  119.98  3.000
 O6D  C22  C23  C24  120.61  3.000
 O6D  H7   C25  C26  119.62  3.000
 O6D  H7   C25  C24  120.17  3.000
 O6D  C26  C25  C24  120.20  3.000
 O6D  H8   C28  C27  119.52  3.000
 O6D  H8   C28  C29  120.17  3.000
 O6D  C27  C28  C29  120.30  3.000
 O6D  H9   C30  C31  119.39  3.000
 O6D  H9   C30  C29  120.19  3.000
 O6D  C31  C30  C29  120.42  3.000
 O6D  H10  C1   C2   118.97  3.000
 O6D  H10  C1   C6   121.51  3.000
 O6D  C2   C1   C6   119.51  3.000
 O6D  H11  C22  C21  120.40  3.000
 O6D  H11  C22  C23  118.93  3.000
 O6D  C21  C22  C23  120.68  3.000
 O6D  H12  C26  C21  120.42  3.000
 O6D  H12  C26  C25  118.44  3.000
 O6D  C21  C26  C25  121.13  3.000
 O6D  H13  C27  C20  119.98  3.000
 O6D  H13  C27  C28  118.97  3.000
 O6D  C20  C27  C28  121.05  3.000
 O6D  H14  C31  C20  121.01  3.000
 O6D  H14  C31  C30  118.07  3.000
 O6D  C20  C31  C30  120.92  3.000
 O6D  H15  C2   C3   118.65  3.000
 O6D  H15  C2   C1   119.08  3.000
 O6D  C3   C2   C1   122.27  3.000
 O6D  C26  C21  C22  118.31  3.000
 O6D  C26  C21  C15  119.98  3.000
 O6D  C22  C21  C15  121.66  3.000
 O6D  C31  C20  C27  118.14  3.000
 O6D  C31  C20  C15  123.01  3.000
 O6D  C27  C20  C15  118.70  3.000
 O6D  C34  C3   C2   121.26  3.000
 O6D  C34  C3   C4   120.37  3.000
 O6D  C2   C3   C4   118.36  3.000
 O6D  O18  C16  O17  128.10  3.000
 O6D  O18  C16  C14  114.71  3.000
 O6D  O17  C16  C14  117.19  3.000
 O6D  H18  C34  H17  107.83  3.000
 O6D  H18  C34  H16  106.77  3.000
 O6D  H17  C34  H16  107.30  3.000
 O6D  H18  C34  C3   111.42  3.000
 O6D  H17  C34  C3   111.14  3.000
 O6D  H16  C34  C3   112.14  3.000
 O6D  H21  C33  H20  108.89  3.000
 O6D  H21  C33  H19  108.11  3.000
 O6D  H20  C33  H19  107.23  3.000
 O6D  H21  C33  C9   111.84  3.000
 O6D  H20  C33  C9   110.52  3.000
 O6D  H19  C33  C9   110.12  3.000
 O6D  C11  N12  C7   117.26  3.000
 O6D  C11  N10  C9   116.54  3.000
 O6D  H26  N35  H25  111.06  3.000
 O6D  H26  N35  C4   115.06  3.000
 O6D  H25  N35  C4   116.17  3.000
 O6D  C14  O13  C11  118.61  3.000
 O6D  C32  O19  C15  119.48  3.000
 O6D  H24  C32  H23  107.89  3.000
 O6D  H24  C32  H22  108.83  3.000
 O6D  H23  C32  H22  108.75  3.000
 O6D  H24  C32  O19  112.91  3.000
 O6D  H23  C32  O19  106.19  3.000
 O6D  H22  C32  O19  112.08  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
 O6D  CONST_01  C7   C6   C5   C4   180.00   0.0  0
 O6D  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 O6D  CONST_03  C1   C2   C3   C4     0.00   0.0  0
 O6D  CONST_04  N12  C7   C6   C5     0.00   0.0  0
 O6D  CONST_05  C8   C7   C6   C5   180.00   0.0  0
 O6D  CONST_06  C2   C1   C6   C5     0.00   0.0  0
 O6D  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 O6D  CONST_08  C11  N12  C7   C6   180.00   0.0  0
 O6D  CONST_09  C9   C8   C7   C6   180.00   0.0  0
 O6D  CONST_10  C3   C4   C5   C6     0.00   0.0  0
 O6D  CONST_11  C3   C2   C1   C6     0.00   0.0  0
 O6D  CONST_12  N10  C11  N12  C7     0.00   0.0  0
 O6D  CONST_13  N10  C9   C8   C7     0.00   0.0  0
 O6D  CONST_14  C2   C1   C6   C7   180.00   0.0  0
 O6D  CONST_15  C11  N10  C9   C8     0.00   0.0  0
 O6D  CONST_16  C11  N12  C7   C8     0.00   0.0  0
 O6D  CONST_17  C1   C6   C7   C8     0.00   0.0  0
 O6D  CONST_18  N12  C11  N10  C9     0.00   0.0  0
 O6D  CONST_19  N12  C7   C8   C9     0.00   0.0  0
 O6D  CONST_20  C21  C22  C23  C24    0.00   0.0  0
 O6D  CONST_21  C21  C26  C25  C24    0.00   0.0  0
 O6D  CONST_22  C20  C27  C28  C29    0.00   0.0  0
 O6D  CONST_23  C20  C31  C30  C29    0.00   0.0  0
 O6D  CONST_24  C26  C21  C22  C23    0.00   0.0  0
 O6D  CONST_25  C26  C25  C24  C23    0.00   0.0  0
 O6D  CONST_26  C22  C23  C24  C25    0.00   0.0  0
 O6D  CONST_27  C22  C21  C26  C25    0.00   0.0  0
 O6D  CONST_28  C31  C30  C29  C28    0.00   0.0  0
 O6D  CONST_29  C31  C20  C27  C28    0.00   0.0  0
 O6D  CONST_30  C27  C28  C29  C30    0.00   0.0  0
 O6D  CONST_31  C27  C20  C31  C30    0.00   0.0  0
 O6D  CONST_32  N12  C7   C6   C1   180.00   0.0  0
 O6D  CONST_33  C34  C3   C4   C5   180.00   0.0  0
 O6D  CONST_34  N35  C4   C5   C6   180.00   0.0  0
 O6D  CONST_35  O13  C11  N12  C7   180.00   0.0  0
 O6D  CONST_36  C33  C9   C8   C7   180.00   0.0  0
 O6D  CONST_37  O13  C11  N10  C9   180.00   0.0  0
 O6D  CONST_38  C33  C9   N10  C11  180.00   0.0  0
 O6D  CONST_39  C28  C27  C20  C15  180.00   0.0  0
 O6D  CONST_40  C30  C31  C20  C15  180.00   0.0  0
 O6D  CONST_41  C23  C22  C21  C15  180.00   0.0  0
 O6D  CONST_42  C25  C26  C21  C15  180.00   0.0  0
 O6D  CONST_43  C34  C3   C2   C1   180.00   0.0  0
 O6D  CONST_44  N35  C4   C3   C2   180.00   0.0  0
 O6D  CONST_45  H15  C2   C3   C4   180.00   0.0  0
 O6D  CONST_46  H10  C1   C6   C5   180.00   0.0  0
 O6D  CONST_47  H2   C8   C7   C6     0.00   0.0  0
 O6D  CONST_48  H1   C5   C6   C7     0.00   0.0  0
 O6D  CONST_49  H11  C22  C23  C24  180.00   0.0  0
 O6D  CONST_50  H12  C26  C25  C24  180.00   0.0  0
 O6D  CONST_51  H13  C27  C28  C29  180.00   0.0  0
 O6D  CONST_52  H14  C31  C30  C29  180.00   0.0  0
 O6D  CONST_53  H7   C25  C24  C23  180.00   0.0  0
 O6D  CONST_54  H6   C23  C24  C25  180.00   0.0  0
 O6D  CONST_55  H9   C30  C29  C28  180.00   0.0  0
 O6D  CONST_56  H8   C28  C29  C30  180.00   0.0  0
 O6D  CONST_57  H4   C24  C23  C22  180.00   0.0  0
 O6D  CONST_58  H5   C29  C28  C27  180.00   0.0  0
 O6D  Var_01    C20  C15  C21  C22  117.51  30.0  2
 O6D  Var_02    C21  C15  C20  C27  -80.90  30.0  2
 O6D  Var_03    N10  C11  O13  C14  -15.05  30.0  2
 O6D  Var_04    H16  C34  C3   C4    62.42  30.0  2
 O6D  Var_05    H19  C33  C9   C8   109.42  30.0  2
 O6D  Var_06    H22  C32  O19  C15   76.79  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
 O6D  chir_01  C14  C15  O13  C16  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
 O6D  plan-1  C4   0.020
 O6D  plan-1  C5   0.020
 O6D  plan-1  C6   0.020
 O6D  plan-1  C7   0.020
 O6D  plan-1  C1   0.020
 O6D  plan-1  C2   0.020
 O6D  plan-1  C3   0.020
 O6D  plan-1  C34  0.020
 O6D  plan-1  N35  0.020
 O6D  plan-1  H1   0.020
 O6D  plan-1  H10  0.020
 O6D  plan-1  H15  0.020
 O6D  plan-2  C15  0.020
 O6D  plan-2  C29  0.020
 O6D  plan-2  C28  0.020
 O6D  plan-2  C30  0.020
 O6D  plan-2  C27  0.020
 O6D  plan-2  C31  0.020
 O6D  plan-2  C20  0.020
 O6D  plan-2  H8   0.020
 O6D  plan-2  H9   0.020
 O6D  plan-2  H13  0.020
 O6D  plan-2  H14  0.020
 O6D  plan-2  H5   0.020
 O6D  plan-3  C15  0.020
 O6D  plan-3  C24  0.020
 O6D  plan-3  C23  0.020
 O6D  plan-3  C25  0.020
 O6D  plan-3  C22  0.020
 O6D  plan-3  C26  0.020
 O6D  plan-3  C21  0.020
 O6D  plan-3  H6   0.020
 O6D  plan-3  H7   0.020
 O6D  plan-3  H11  0.020
 O6D  plan-3  H12  0.020
 O6D  plan-3  H4   0.020
 O6D  plan-4  C6   0.020
 O6D  plan-4  C7   0.020
 O6D  plan-4  C8   0.020
 O6D  plan-4  C9   0.020
 O6D  plan-4  C11  0.020
 O6D  plan-4  C33  0.020
 O6D  plan-4  N12  0.020
 O6D  plan-4  N10  0.020
 O6D  plan-4  O13  0.020
 O6D  plan-4  H2   0.020
 O6D  plan-5  C4   0.020
 O6D  plan-5  N35  0.020
 O6D  plan-5  H25  0.020
 O6D  plan-5  H26  0.020
 O6D  plan-6  C14  0.020
 O6D  plan-6  C16  0.020
 O6D  plan-6  O17  0.020
 O6D  plan-6  O18  0.020

