# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 07:03:23 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
#
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
 U6Q  U6Q  "(2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid"  ligand  52  31  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U6Q
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
 U6Q  C1   C   CH3    0  -0.656   8.3796   3.7683  -8.0967
 U6Q  C2   C   CH2    0  -0.508   7.2824   4.1581  -7.1076
 U6Q  C3   C   C      0  -0.225   6.1159   3.2265  -7.1276
 U6Q  C4   C   C      0   0.191   5.7054   2.3687  -6.1578
 U6Q  C5   C   CR6    0  -0.005   4.5366   1.6234  -6.5413
 U6Q  C6   C   CR6    0  -0.030   4.1021   1.9398  -7.8234
 U6Q  S1   S   S2     0   0.207   5.1071   3.1467  -8.5454
 U6Q  N1   N   N      0  -0.441   3.0516   1.4065  -8.4478
 U6Q  C7   C   CR16   0   0.035   2.4180   0.5065  -7.7217
 U6Q  N2   N   N      0  -0.474   2.7065   0.1036  -6.4928
 U6Q  C8   C   CR6    0   0.496   3.7547   0.6442  -5.8642
 U6Q  N3   N   NH1    0  -0.647   4.0007   0.2757  -4.6037
 U6Q  C9   C   CH1    0  -0.203   3.3975  -0.8793  -3.9814
 U6Q  C10  C   CH2    0  -0.550   3.5128  -0.7524  -2.4591
 U6Q  C11  C   CR6    0   0.161   2.8130   0.4629  -1.9193
 U6Q  C12  C   CR16   0  -0.307   1.4203   0.5047  -1.8607
 U6Q  C13  C   CR16   0  -0.237   0.7600   1.6302  -1.3899
 U6Q  C14  C   CR16   0  -0.276   1.4846   2.7383  -0.9659
 U6Q  C15  C   CR16   0  -0.237   2.8712   2.7072  -1.0150
 U6Q  C16  C   CR16   0  -0.323   3.5266   1.5775  -1.4900
 U6Q  C17  C   C      0   0.415   4.0063  -2.2235  -4.4800
 U6Q  O1   O   O      0  -0.582   4.9287  -2.1641  -5.3085
 U6Q  O2   O   OC    -1  -0.603   3.4852  -3.2404  -3.9836
 U6Q  C18  C   CR6    0  -0.122   6.4236   2.2107  -4.8718
 U6Q  C19  C   CR6    0   0.156   6.1779   3.0733  -3.7944
 U6Q  C20  C   CH3    0  -0.741   5.1751   4.1821  -3.8735
 U6Q  C21  C   CR6    0  -0.095   6.9063   2.8472  -2.6261
 U6Q  CL1  CL  CL     0  -0.114   6.6460   3.8800  -1.2537
 U6Q  C22  C   CR16   0  -0.203   7.8247   1.8185  -2.4987
 U6Q  C23  C   CR16   0  -0.266   8.0459   0.9766  -3.5765
 U6Q  C24  C   CR16   0  -0.248   7.3482   1.1742  -4.7558
 U6Q  H1   H   HCH3   0   0.239   9.2155   4.4643  -8.0308
 U6Q  H2   H   HCH3   0   0.232   8.7558   2.7671  -7.8864
 U6Q  H3   H   HCH3   0   0.227   8.0177   3.7826  -9.1252
 U6Q  H4   H   HCH2   0   0.255   7.6910   4.1763  -6.0960
 U6Q  H5   H   HCH2   0   0.256   6.9420   5.1753  -7.3183
 U6Q  H6   H   HCR6   0   0.248   1.5556   0.0361  -8.1834
 U6Q  H7   H   HNH1   0   0.408   4.8681   0.5893  -4.1978
 U6Q  H8   H   HCH1   0   0.250   2.3367  -0.8852  -4.2418
 U6Q  H9   H   HCH2   0   0.260   3.0843  -1.6546  -2.0228
 U6Q  H10  H   HCH2   0   0.245   4.5689  -0.7324  -2.1703
 U6Q  H11  H   HCR6   0   0.244   0.8470  -0.3567  -2.1855
 U6Q  H12  H   HCR6   0   0.249  -0.3219   1.6419  -1.3489
 U6Q  H13  H   HCR6   0   0.250   0.9711   3.6162  -0.5954
 U6Q  H14  H   HCR6   0   0.245   3.4471   3.5615  -0.6818
 U6Q  H15  H   HCR6   0   0.245   4.6096   1.5579  -1.5197
 U6Q  H17  H   HCH3   0   0.258   4.4086   4.0682  -3.1055
 U6Q  H18  H   HCH3   0   0.255   5.6471   5.1529  -3.7154
 U6Q  H19  H   HCH3   0   0.260   4.6791   4.2061  -4.8400
 U6Q  H20  H   HCR6   0   0.280   8.3605   1.6783  -1.5697
 U6Q  H21  H   HCR6   0   0.269   8.7612   0.1697  -3.4915
 U6Q  H22  H   HCR6   0   0.260   7.5185   0.5207  -5.6019

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
 U6Q  N1   C6   aromatic  1.333  0.020  1.333
 U6Q  N1   C7   aromatic  1.319  0.020  1.319
 U6Q  S1   C6   aromatic  1.729  0.020  1.729
 U6Q  S1   C3   aromatic  1.742  0.020  1.742
 U6Q  C1   C2   single    1.528  0.020  1.528
 U6Q  C6   C5   aromatic  1.390  0.020  1.390
 U6Q  C7   N2   aromatic  1.325  0.020  1.325
 U6Q  C3   C2   single    1.493  0.020  1.493
 U6Q  C3   C4   aromatic  1.358  0.020  1.358
 U6Q  N2   C8   aromatic  1.336  0.020  1.336
 U6Q  C5   C4   aromatic  1.438  0.020  1.438
 U6Q  C5   C8   aromatic  1.424  0.020  1.424
 U6Q  C4   C18  single    1.481  0.020  1.481
 U6Q  C8   N3   single    1.336  0.020  1.336
 U6Q  O1   C17  deloc     1.241  0.020  1.241
 U6Q  C18  C24  aromatic  1.394  0.020  1.394
 U6Q  C18  C19  aromatic  1.402  0.020  1.402
 U6Q  C17  O2   deloc     1.246  0.020  1.246
 U6Q  C17  C9   single    1.558  0.020  1.558
 U6Q  N3   C9   single    1.444  0.020  1.444
 U6Q  C24  C23  aromatic  1.384  0.020  1.384
 U6Q  C20  C19  single    1.497  0.020  1.497
 U6Q  C9   C10  single    1.532  0.020  1.532
 U6Q  C19  C21  aromatic  1.395  0.020  1.395
 U6Q  C23  C22  aromatic  1.385  0.020  1.385
 U6Q  C21  C22  aromatic  1.385  0.020  1.385
 U6Q  C21  CL1  single    1.737  0.020  1.737
 U6Q  C10  C11  single    1.503  0.020  1.503
 U6Q  C11  C12  aromatic  1.395  0.020  1.395
 U6Q  C11  C16  aromatic  1.391  0.020  1.391
 U6Q  C12  C13  aromatic  1.387  0.020  1.387
 U6Q  C16  C15  aromatic  1.390  0.020  1.390
 U6Q  C13  C14  aromatic  1.390  0.020  1.390
 U6Q  C15  C14  aromatic  1.388  0.020  1.388
 U6Q  C1   H1   single    0.970  0.020  1.090
 U6Q  C1   H2   single    0.970  0.020  1.090
 U6Q  C1   H3   single    0.970  0.020  1.090
 U6Q  C2   H4   single    0.970  0.020  1.090
 U6Q  C2   H5   single    0.970  0.020  1.090
 U6Q  C7   H6   single    0.930  0.020  1.080
 U6Q  N3   H7   single    0.890  0.020  1.040
 U6Q  C9   H8   single    0.970  0.020  1.090
 U6Q  C10  H9   single    0.970  0.020  1.090
 U6Q  C10  H10  single    0.970  0.020  1.090
 U6Q  C12  H11  single    0.930  0.020  1.080
 U6Q  C13  H12  single    0.930  0.020  1.080
 U6Q  C14  H13  single    0.930  0.020  1.080
 U6Q  C15  H14  single    0.930  0.020  1.080
 U6Q  C16  H15  single    0.930  0.020  1.080
 U6Q  C20  H17  single    0.970  0.020  1.090
 U6Q  C20  H18  single    0.970  0.020  1.090
 U6Q  C20  H19  single    0.970  0.020  1.090
 U6Q  C22  H20  single    0.930  0.020  1.080
 U6Q  C23  H21  single    0.930  0.020  1.080
 U6Q  C24  H22  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
 U6Q  H3   C1   H2   107.97  3.000
 U6Q  H3   C1   H1   107.65  3.000
 U6Q  H2   C1   H1   108.08  3.000
 U6Q  H3   C1   C2   111.65  3.000
 U6Q  H2   C1   C2   110.94  3.000
 U6Q  H1   C1   C2   110.41  3.000
 U6Q  H5   C2   H4   106.24  3.000
 U6Q  H5   C2   C3   109.56  3.000
 U6Q  H4   C2   C3   108.39  3.000
 U6Q  H5   C2   C1   109.65  3.000
 U6Q  H4   C2   C1   109.60  3.000
 U6Q  C3   C2   C1   113.16  3.000
 U6Q  S1   C3   C4   112.16  3.000
 U6Q  C4   C3   C2   128.36  3.000
 U6Q  S1   C3   C2   119.47  3.000
 U6Q  C18  C4   C5   124.77  3.000
 U6Q  C18  C4   C3   122.73  3.000
 U6Q  C5   C4   C3   112.48  3.000
 U6Q  C8   C5   C6   115.04  3.000
 U6Q  C8   C5   C4   132.50  3.000
 U6Q  C6   C5   C4   112.46  3.000
 U6Q  N1   C6   S1   122.80  3.000
 U6Q  S1   C6   C5   111.25  3.000
 U6Q  N1   C6   C5   125.95  3.000
 U6Q  C6   S1   C3    91.65  3.000
 U6Q  C7   N1   C6   113.18  3.000
 U6Q  H6   C7   N2   115.83  3.000
 U6Q  H6   C7   N1   116.32  3.000
 U6Q  N2   C7   N1   127.85  3.000
 U6Q  C8   N2   C7   118.95  3.000
 U6Q  N3   C8   N2   118.46  3.000
 U6Q  N3   C8   C5   122.48  3.000
 U6Q  N2   C8   C5   119.02  3.000
 U6Q  H7   N3   C9   115.78  3.000
 U6Q  H7   N3   C8   116.91  3.000
 U6Q  C9   N3   C8   123.38  3.000
 U6Q  H8   C9   C17  107.37  3.000
 U6Q  H8   C9   C10  108.09  3.000
 U6Q  C17  C9   C10  111.11  3.000
 U6Q  H8   C9   N3   107.89  3.000
 U6Q  C10  C9   N3   109.30  3.000
 U6Q  C17  C9   N3   112.89  3.000
 U6Q  H10  C10  H9   106.78  3.000
 U6Q  H10  C10  C11  109.85  3.000
 U6Q  H9   C10  C11  110.03  3.000
 U6Q  H10  C10  C9   109.65  3.000
 U6Q  H9   C10  C9   107.44  3.000
 U6Q  C11  C10  C9   112.89  3.000
 U6Q  C16  C11  C12  118.37  3.000
 U6Q  C16  C11  C10  121.32  3.000
 U6Q  C12  C11  C10  120.30  3.000
 U6Q  H11  C12  C13  119.63  3.000
 U6Q  H11  C12  C11  119.44  3.000
 U6Q  C13  C12  C11  120.93  3.000
 U6Q  H12  C13  C14  120.05  3.000
 U6Q  H12  C13  C12  119.82  3.000
 U6Q  C14  C13  C12  120.14  3.000
 U6Q  H13  C14  C15  120.28  3.000
 U6Q  H13  C14  C13  120.24  3.000
 U6Q  C15  C14  C13  119.48  3.000
 U6Q  H14  C15  C16  119.72  3.000
 U6Q  H14  C15  C14  120.18  3.000
 U6Q  C16  C15  C14  120.10  3.000
 U6Q  H15  C16  C15  119.69  3.000
 U6Q  H15  C16  C11  119.32  3.000
 U6Q  C15  C16  C11  120.99  3.000
 U6Q  O2   C17  O1   128.02  3.000
 U6Q  O2   C17  C9   114.41  3.000
 U6Q  O1   C17  C9   117.57  3.000
 U6Q  C24  C18  C19  120.66  3.000
 U6Q  C19  C18  C4   121.10  3.000
 U6Q  C24  C18  C4   118.24  3.000
 U6Q  C21  C19  C20  120.93  3.000
 U6Q  C21  C19  C18  116.89  3.000
 U6Q  C20  C19  C18  122.18  3.000
 U6Q  H19  C20  H18  107.86  3.000
 U6Q  H19  C20  H17  107.92  3.000
 U6Q  H18  C20  H17  107.15  3.000
 U6Q  H19  C20  C19  111.66  3.000
 U6Q  H18  C20  C19  111.20  3.000
 U6Q  H17  C20  C19  110.86  3.000
 U6Q  C22  C21  CL1  117.93  3.000
 U6Q  CL1  C21  C19  119.13  3.000
 U6Q  C22  C21  C19  122.93  3.000
 U6Q  H20  C22  C23  120.69  3.000
 U6Q  H20  C22  C21  120.25  3.000
 U6Q  C23  C22  C21  119.06  3.000
 U6Q  H21  C23  C24  120.44  3.000
 U6Q  H21  C23  C22  119.86  3.000
 U6Q  C24  C23  C22  119.70  3.000
 U6Q  H22  C24  C23  120.02  3.000
 U6Q  H22  C24  C18  119.22  3.000
 U6Q  C23  C24  C18  120.75  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
 U6Q  CONST_01  N1   C6   S1   C3    180.00   0.0  0
 U6Q  CONST_02  C5   C6   S1   C3      0.00   0.0  0
 U6Q  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 U6Q  CONST_04  C8   C5   C4   C3    180.00   0.0  0
 U6Q  CONST_07  C6   S1   C3   C4      0.00   0.0  0
 U6Q  CONST_08  N1   C6   C5   C4    180.00   0.0  0
 U6Q  CONST_09  S1   C6   C5   C4      0.00   0.0  0
 U6Q  CONST_10  N2   C8   C5   C4    180.00   0.0  0
 U6Q  CONST_11  C23  C24  C18  C4    180.00   0.0  0
 U6Q  CONST_12  C21  C19  C18  C4    180.00   0.0  0
 U6Q  CONST_13  C7   N1   C6   C5      0.00   0.0  0
 U6Q  CONST_14  S1   C3   C4   C5      0.00   0.0  0
 U6Q  CONST_17  C7   N2   C8   C5      0.00   0.0  0
 U6Q  CONST_18  N2   C7   N1   C6      0.00   0.0  0
 U6Q  CONST_19  C18  C4   C5   C6    180.00   0.0  0
 U6Q  CONST_20  N2   C8   C5   C6      0.00   0.0  0
 U6Q  CONST_21  C7   N1   C6   S1    180.00   0.0  0
 U6Q  CONST_22  C8   C5   C6   S1    180.00   0.0  0
 U6Q  CONST_23  C18  C4   C3   S1    180.00   0.0  0
 U6Q  CONST_24  C8   C5   C6   N1      0.00   0.0  0
 U6Q  CONST_25  C8   N2   C7   N1      0.00   0.0  0
 U6Q  CONST_26  C18  C4   C5   C8      0.00   0.0  0
 U6Q  CONST_27  C14  C13  C12  C11     0.00   0.0  0
 U6Q  CONST_28  C14  C15  C16  C11     0.00   0.0  0
 U6Q  CONST_29  C15  C16  C11  C12     0.00   0.0  0
 U6Q  CONST_30  C15  C14  C13  C12     0.00   0.0  0
 U6Q  CONST_31  C16  C11  C12  C13     0.00   0.0  0
 U6Q  CONST_32  C16  C15  C14  C13     0.00   0.0  0
 U6Q  CONST_33  C22  C23  C24  C18     0.00   0.0  0
 U6Q  CONST_34  C22  C21  C19  C18     0.00   0.0  0
 U6Q  CONST_35  C23  C24  C18  C19     0.00   0.0  0
 U6Q  CONST_36  C23  C22  C21  C19     0.00   0.0  0
 U6Q  CONST_37  C24  C18  C19  C21     0.00   0.0  0
 U6Q  CONST_38  C24  C23  C22  C21     0.00   0.0  0
 U6Q  CONST_39  C6   S1   C3   C2    180.00   0.0  0
 U6Q  CONST_40  C5   C4   C3   C2    180.00   0.0  0
 U6Q  CONST_41  C18  C4   C3   C2      0.00   0.0  0
 U6Q  CONST_42  N3   C8   C5   C4      0.00   0.0  0
 U6Q  CONST_43  C20  C19  C18  C4      0.00   0.0  0
 U6Q  CONST_44  N3   C8   C5   C6    180.00   0.0  0
 U6Q  CONST_45  N3   C8   N2   C7    180.00   0.0  0
 U6Q  CONST_46  C13  C12  C11  C10   180.00   0.0  0
 U6Q  CONST_47  C15  C16  C11  C10   180.00   0.0  0
 U6Q  CONST_48  CL1  C21  C19  C18   180.00   0.0  0
 U6Q  CONST_49  C24  C18  C19  C20   180.00   0.0  0
 U6Q  CONST_50  C22  C21  C19  C20   180.00   0.0  0
 U6Q  CONST_51  C23  C22  C21  CL1   180.00   0.0  0
 U6Q  CONST_52  H22  C24  C18  C4      0.00   0.0  0
 U6Q  CONST_53  H6   C7   N1   C6    180.00   0.0  0
 U6Q  CONST_54  H6   C7   N2   C8    180.00   0.0  0
 U6Q  CONST_55  H12  C13  C12  C11   180.00   0.0  0
 U6Q  CONST_56  H14  C15  C16  C11   180.00   0.0  0
 U6Q  CONST_57  H15  C16  C11  C12   180.00   0.0  0
 U6Q  CONST_58  H13  C14  C13  C12   180.00   0.0  0
 U6Q  CONST_59  H14  C15  C14  C13   180.00   0.0  0
 U6Q  CONST_60  H11  C12  C13  C14   180.00   0.0  0
 U6Q  CONST_61  H15  C16  C15  C14   180.00   0.0  0
 U6Q  CONST_62  H12  C13  C14  C15   180.00   0.0  0
 U6Q  CONST_63  H11  C12  C11  C16   180.00   0.0  0
 U6Q  CONST_64  H13  C14  C15  C16   180.00   0.0  0
 U6Q  CONST_65  H21  C23  C24  C18   180.00   0.0  0
 U6Q  CONST_66  H22  C24  C18  C19   180.00   0.0  0
 U6Q  CONST_67  H20  C22  C21  C19   180.00   0.0  0
 U6Q  CONST_68  H21  C23  C22  C21   180.00   0.0  0
 U6Q  CONST_69  H22  C24  C23  C22   180.00   0.0  0
 U6Q  CONST_70  H20  C22  C23  C24   180.00   0.0  0
 U6Q  CONST_71  C9   N3   C8   C5    180.00   0.0  0
 U6Q  CONST_72  C9   N3   C8   N2      0.00   0.0  0
 U6Q  CONST_73  H7   N3   C8   C5      0.00   0.0  0
 U6Q  CONST_74  H7   N3   C8   N2    180.00   0.0  0
 U6Q  Var_01    S1   C3   C2   C1    -66.74  30.0  1
 U6Q  Var_02    C4   C3   C2   C1    112.35  30.0  1
 U6Q  Var_03    C12  C11  C10  C9     73.41  30.0  2
 U6Q  Var_04    C16  C11  C10  C9   -105.43  30.0  2
 U6Q  Var_05    H4   C2   C3   C4     -9.44  30.0  2
 U6Q  Var_06    H5   C2   C3   C4   -124.96  30.0  2
 U6Q  Var_07    H4   C2   C3   S1    171.48  30.0  2
 U6Q  Var_08    H5   C2   C3   S1     55.95  30.0  2
 U6Q  Var_09    H9   C10  C11  C12   -46.60  30.0  3
 U6Q  Var_10    H10  C10  C11  C12  -163.88  30.0  3
 U6Q  Var_11    H9   C10  C11  C16   134.56  30.0  3
 U6Q  Var_12    H10  C10  C11  C16    17.28  30.0  3
 U6Q  Var_13    H17  C20  C19  C18   121.25  30.0  2
 U6Q  Var_14    H18  C20  C19  C18  -119.66  30.0  2
 U6Q  Var_15    H19  C20  C19  C18     0.87  30.0  2
 U6Q  Var_16    H17  C20  C19  C21   -58.19  30.0  2
 U6Q  Var_17    H18  C20  C19  C21    60.91  30.0  2
 U6Q  Var_18    H19  C20  C19  C21  -178.56  30.0  2
 U6Q  Var_19    H1   C1   C2   C3   -178.86  30.0  3
 U6Q  Var_20    H2   C1   C2   C3    -59.07  30.0  3
 U6Q  Var_21    H3   C1   C2   C3     61.42  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
 U6Q  chir_01  C9  C17  N3  C10  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
 U6Q  plan-1  C10  0.020
 U6Q  plan-1  C11  0.020
 U6Q  plan-1  C12  0.020
 U6Q  plan-1  C13  0.020
 U6Q  plan-1  C14  0.020
 U6Q  plan-1  C15  0.020
 U6Q  plan-1  C16  0.020
 U6Q  plan-1  H11  0.020
 U6Q  plan-1  H12  0.020
 U6Q  plan-1  H13  0.020
 U6Q  plan-1  H14  0.020
 U6Q  plan-1  H15  0.020
 U6Q  plan-2  C4   0.020
 U6Q  plan-2  C18  0.020
 U6Q  plan-2  C19  0.020
 U6Q  plan-2  C20  0.020
 U6Q  plan-2  C21  0.020
 U6Q  plan-2  CL1  0.020
 U6Q  plan-2  C22  0.020
 U6Q  plan-2  C23  0.020
 U6Q  plan-2  C24  0.020
 U6Q  plan-2  H20  0.020
 U6Q  plan-2  H21  0.020
 U6Q  plan-2  H22  0.020
 U6Q  plan-3  C2   0.020
 U6Q  plan-3  C3   0.020
 U6Q  plan-3  C4   0.020
 U6Q  plan-3  C5   0.020
 U6Q  plan-3  C6   0.020
 U6Q  plan-3  S1   0.020
 U6Q  plan-3  N1   0.020
 U6Q  plan-3  C7   0.020
 U6Q  plan-3  N2   0.020
 U6Q  plan-3  C8   0.020
 U6Q  plan-3  N3   0.020
 U6Q  plan-3  C18  0.020
 U6Q  plan-3  H6   0.020
 U6Q  plan-4  C8   0.020
 U6Q  plan-4  N3   0.020
 U6Q  plan-4  C9   0.020
 U6Q  plan-4  H7   0.020
 U6Q  plan-5  C9   0.020
 U6Q  plan-5  C17  0.020
 U6Q  plan-5  O1   0.020
 U6Q  plan-5  O2   0.020

