# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:44:12 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15
#
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
 LWQ  LWQ  ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide  ligand  57  34  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LWQ
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
 LWQ  N1   N  N     0  -0.508  -0.0102   2.6521  -0.0083
 LWQ  N3   N  NH1   0  -0.779  -2.2243   1.1899   0.0670
 LWQ  C4   C  CR16  0  -0.278   1.1816   4.7092  -0.1014
 LWQ  C5   C  CR16  0  -0.132  -0.0103   5.4089  -0.0106
 LWQ  C8   C  CR6   0   0.332  -3.1782   0.1883   0.0962
 LWQ  C10  C  CR16  0  -0.008  -2.7003  -1.1152  -0.0945
 LWQ  C13  C  CR16  0  -0.202  -4.5308   0.3513   0.2958
 LWQ  C15  C  CR16  0  -0.239  -7.0269  -3.0163   0.2728
 LWQ  C17  C  CR16  0  -0.303  -6.7663  -0.6368   0.4913
 LWQ  C20  C  CR66  0   0.395   4.8236  -2.0616  -0.0741
 LWQ  C21  C  CR16  0  -0.008   2.6822  -1.1133   0.1009
 LWQ  C22  C  CR16  0  -0.303   6.7473  -0.6361  -0.4931
 LWQ  C24  C  CR16  0  -0.239   7.0109  -3.0129  -0.2504
 LWQ  C1   C  CR16  0  -0.278  -1.2022   4.7093   0.0816
 LWQ  C2   C  CR6   0   0.140  -1.1490   3.3218   0.0750
 LWQ  C3   C  CR6   0   0.140   1.1286   3.3217  -0.0925
 LWQ  C9   C  CR6   0   0.332   3.1585   0.1887  -0.1037
 LWQ  N4   N  NR6   1  -0.484  -3.4857  -2.1730  -0.0960
 LWQ  C11  C  CR66  0   0.395  -4.8407  -2.0642   0.0884
 LWQ  C12  C  CR66  0   0.084  -5.3739  -0.7724   0.2925
 LWQ  C14  C  CR16  0  -0.293  -5.6814  -3.1891   0.0786
 LWQ  C16  C  CR16  0  -0.234  -7.5758  -1.7370   0.4812
 LWQ  C18  C  CR16  0  -0.202   4.5107   0.3512  -0.3066
 LWQ  C19  C  CR66  0   0.084   5.3551  -0.7713  -0.2919
 LWQ  N5   N  NR6   1  -0.483   3.4689  -2.1701   0.1121
 LWQ  C23  C  CR16  0  -0.234   7.5581  -1.7352  -0.4722
 LWQ  C25  C  CR16  0  -0.293   5.6657  -3.1854  -0.0536
 LWQ  C27  C  CH3   0  -0.553   2.8711  -3.4908   0.3318
 LWQ  H5   H  HNH1  0   0.435  -1.2615   0.9070  -0.0617
 LWQ  H2   H  HCR6  0   0.294   2.1272   5.2262  -0.1756
 LWQ  H3   H  HCR6  0   0.297  -0.0103   6.4898  -0.0116
 LWQ  H6   H  HCR6  0   0.349  -1.6466  -1.2993  -0.2503
 LWQ  H7   H  HCR6  0   0.324  -4.9658   1.3251   0.4574
 LWQ  H9   H  HCR6  0   0.291  -7.6768  -3.8802   0.2658
 LWQ  H11  H  HCR6  0   0.286  -7.1748   0.3521   0.6517
 LWQ  H14  H  HCR6  0   0.286   7.1545   0.3515  -0.6639
 LWQ  H16  H  HCR6  0   0.291   7.6618  -3.8760  -0.2349
 LWQ  H1   H  HCR6  0   0.294  -2.1477   5.2264   0.1551
 LWQ  H8   H  HCR6  0   0.312  -5.2903  -4.1828  -0.0805
 LWQ  H10  H  HCR6  0   0.285  -8.6410  -1.6301   0.6313
 LWQ  H12  H  HCR6  0   0.324   4.9442   1.3236  -0.4795
 LWQ  H15  H  HCR6  0   0.285   8.6230  -1.6286  -0.6242
 LWQ  H17  H  HCR6  0   0.312   5.2758  -4.1779   0.1157
 LWQ  H23  H  HCH3  0   0.299   3.2809  -3.9312   1.2367
 LWQ  H22  H  HCH3  0   0.294   1.7991  -3.3798   0.4446
 LWQ  H21  H  HCH3  0   0.299   3.0756  -4.1319  -0.5212
 LWQ  C6   C  C     0   0.557  -2.4184   2.5279   0.1627
 LWQ  C7   C  C     0   0.557   2.3981   2.5277  -0.1776
 LWQ  C26  C  CH3   0  -0.553  -2.8862  -3.4950  -0.3027
 LWQ  O1   O  O     0  -0.430  -3.4978   3.0655   0.3005
 LWQ  N2   N  NH1   0  -0.779   2.2036   1.1897  -0.0840
 LWQ  O2   O  O     0  -0.430   3.4779   3.0653  -0.3120
 LWQ  H13  H  HCR6  0   0.349   1.6290  -1.2972   0.2599
 LWQ  H19  H  HCH3  0   0.299  -3.0919  -4.1287   0.5554
 LWQ  H18  H  HCH3  0   0.300  -3.2938  -3.9436  -1.2046
 LWQ  H20  H  HCH3  0   0.294  -1.8141  -3.3839  -0.4144
 LWQ  H4   H  HNH1  0   0.435   1.2406   0.9067   0.0433

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
 LWQ  C27  N5   single    1.466  0.020  1.466
 LWQ  C25  C24  aromatic  1.370  0.020  1.370
 LWQ  C25  C20  aromatic  1.404  0.020  1.404
 LWQ  C24  C23  aromatic  1.408  0.020  1.408
 LWQ  N5   C20  aromatic  1.372  0.020  1.372
 LWQ  N5   C21  aromatic  1.318  0.020  1.318
 LWQ  C20  C19  aromatic  1.412  0.020  1.412
 LWQ  C23  C22  aromatic  1.366  0.020  1.366
 LWQ  C21  C9   aromatic  1.401  0.020  1.401
 LWQ  C19  C22  aromatic  1.413  0.020  1.413
 LWQ  C19  C18  aromatic  1.405  0.020  1.405
 LWQ  C9   C18  aromatic  1.377  0.020  1.377
 LWQ  C9   N2   single    1.384  0.020  1.384
 LWQ  O2   C7   double    1.214  0.020  1.214
 LWQ  N2   C7   single    1.355  0.020  1.355
 LWQ  C7   C3   single    1.500  0.020  1.500
 LWQ  C3   C4   aromatic  1.389  0.020  1.389
 LWQ  C3   N1   aromatic  1.324  0.020  1.324
 LWQ  C4   C5   aromatic  1.385  0.020  1.385
 LWQ  N1   C2   aromatic  1.324  0.020  1.324
 LWQ  C17  C16  aromatic  1.366  0.020  1.366
 LWQ  C17  C12  aromatic  1.413  0.020  1.413
 LWQ  C16  C15  aromatic  1.408  0.020  1.408
 LWQ  C13  C12  aromatic  1.405  0.020  1.405
 LWQ  C13  C8   aromatic  1.377  0.020  1.377
 LWQ  C5   C1   aromatic  1.385  0.020  1.385
 LWQ  C2   C1   aromatic  1.389  0.020  1.389
 LWQ  C2   C6   single    1.500  0.020  1.500
 LWQ  C12  C11  aromatic  1.412  0.020  1.412
 LWQ  N3   C8   single    1.384  0.020  1.384
 LWQ  N3   C6   single    1.355  0.020  1.355
 LWQ  C8   C10  aromatic  1.401  0.020  1.401
 LWQ  C15  C14  aromatic  1.370  0.020  1.370
 LWQ  C6   O1   double    1.214  0.020  1.214
 LWQ  C11  C14  aromatic  1.404  0.020  1.404
 LWQ  C11  N4   aromatic  1.372  0.020  1.372
 LWQ  C10  N4   aromatic  1.317  0.020  1.317
 LWQ  N4   C26  single    1.466  0.020  1.466
 LWQ  N3   H5   single    0.860  0.020  1.020
 LWQ  C4   H2   single    0.930  0.020  1.080
 LWQ  C5   H3   single    0.930  0.020  1.080
 LWQ  C10  H6   single    0.930  0.020  1.080
 LWQ  C13  H7   single    0.930  0.020  1.080
 LWQ  C15  H9   single    0.930  0.020  1.080
 LWQ  C17  H11  single    0.930  0.020  1.080
 LWQ  C21  H13  single    0.930  0.020  1.080
 LWQ  C22  H14  single    0.930  0.020  1.080
 LWQ  C24  H16  single    0.930  0.020  1.080
 LWQ  C26  H19  single    0.970  0.020  1.090
 LWQ  C26  H18  single    0.970  0.020  1.090
 LWQ  C26  H20  single    0.970  0.020  1.090
 LWQ  C1   H1   single    0.930  0.020  1.080
 LWQ  N2   H4   single    0.860  0.020  1.020
 LWQ  C14  H8   single    0.930  0.020  1.080
 LWQ  C16  H10  single    0.930  0.020  1.080
 LWQ  C18  H12  single    0.930  0.020  1.080
 LWQ  C23  H15  single    0.930  0.020  1.080
 LWQ  C25  H17  single    0.930  0.020  1.080
 LWQ  C27  H23  single    0.970  0.020  1.090
 LWQ  C27  H22  single    0.970  0.020  1.090
 LWQ  C27  H21  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
 LWQ  C3   N1   C2   119.22  3.000
 LWQ  H5   N3   C8   117.15  3.000
 LWQ  H5   N3   C6   114.92  3.000
 LWQ  C8   N3   C6   127.91  3.000
 LWQ  H2   C4   C3   120.81  3.000
 LWQ  H2   C4   C5   121.06  3.000
 LWQ  C3   C4   C5   118.13  3.000
 LWQ  H3   C5   C1   120.34  3.000
 LWQ  H3   C5   C4   120.34  3.000
 LWQ  C1   C5   C4   119.32  3.000
 LWQ  C13  C8   C10  117.70  3.000
 LWQ  C10  C8   N3   115.81  3.000
 LWQ  C13  C8   N3   126.48  3.000
 LWQ  H6   C10  N4   116.37  3.000
 LWQ  H6   C10  C8   120.70  3.000
 LWQ  N4   C10  C8   122.93  3.000
 LWQ  H7   C13  C12  118.72  3.000
 LWQ  H7   C13  C8   121.65  3.000
 LWQ  C12  C13  C8   119.63  3.000
 LWQ  H9   C15  C16  119.53  3.000
 LWQ  H9   C15  C14  119.24  3.000
 LWQ  C16  C15  C14  121.23  3.000
 LWQ  H11  C17  C16  120.90  3.000
 LWQ  H11  C17  C12  118.73  3.000
 LWQ  C16  C17  C12  120.37  3.000
 LWQ  C25  C20  N5   121.79  3.000
 LWQ  N5   C20  C19  117.70  3.000
 LWQ  C25  C20  C19  120.51  3.000
 LWQ  H13  C21  N5   116.36  3.000
 LWQ  H13  C21  C9   120.71  3.000
 LWQ  N5   C21  C9   122.93  3.000
 LWQ  H14  C22  C23  120.90  3.000
 LWQ  H14  C22  C19  118.73  3.000
 LWQ  C23  C22  C19  120.37  3.000
 LWQ  H16  C24  C25  119.24  3.000
 LWQ  H16  C24  C23  119.53  3.000
 LWQ  C25  C24  C23  121.23  3.000
 LWQ  H1   C1   C2   120.81  3.000
 LWQ  H1   C1   C5   121.06  3.000
 LWQ  C2   C1   C5   118.13  3.000
 LWQ  C1   C2   C6   119.75  3.000
 LWQ  C6   C2   N1   117.65  3.000
 LWQ  C1   C2   N1   122.60  3.000
 LWQ  C7   C3   C4   119.75  3.000
 LWQ  C4   C3   N1   122.60  3.000
 LWQ  C7   C3   N1   117.65  3.000
 LWQ  C18  C9   N2   126.48  3.000
 LWQ  N2   C9   C21  115.82  3.000
 LWQ  C18  C9   C21  117.70  3.000
 LWQ  C11  N4   C26  119.62  3.000
 LWQ  C26  N4   C10  118.71  3.000
 LWQ  C11  N4   C10  121.67  3.000
 LWQ  C14  C11  C12  120.51  3.000
 LWQ  C14  C11  N4   121.79  3.000
 LWQ  C12  C11  N4   117.70  3.000
 LWQ  C11  C12  C17  118.69  3.000
 LWQ  C11  C12  C13  120.36  3.000
 LWQ  C17  C12  C13  120.95  3.000
 LWQ  H8   C14  C11  121.42  3.000
 LWQ  H8   C14  C15  119.52  3.000
 LWQ  C11  C14  C15  119.06  3.000
 LWQ  H10  C16  C17  120.22  3.000
 LWQ  H10  C16  C15  119.64  3.000
 LWQ  C17  C16  C15  120.14  3.000
 LWQ  H12  C18  C19  118.71  3.000
 LWQ  H12  C18  C9   121.65  3.000
 LWQ  C19  C18  C9   119.64  3.000
 LWQ  C18  C19  C22  120.95  3.000
 LWQ  C18  C19  C20  120.36  3.000
 LWQ  C22  C19  C20  118.69  3.000
 LWQ  C27  N5   C21  118.71  3.000
 LWQ  C21  N5   C20  121.67  3.000
 LWQ  C27  N5   C20  119.62  3.000
 LWQ  H15  C23  C24  119.64  3.000
 LWQ  H15  C23  C22  120.22  3.000
 LWQ  C24  C23  C22  120.14  3.000
 LWQ  H17  C25  C24  119.52  3.000
 LWQ  H17  C25  C20  121.42  3.000
 LWQ  C24  C25  C20  119.06  3.000
 LWQ  H21  C27  H22  109.17  3.000
 LWQ  H21  C27  H23  110.10  3.000
 LWQ  H22  C27  H23  109.14  3.000
 LWQ  H21  C27  N5   109.70  3.000
 LWQ  H22  C27  N5   109.07  3.000
 LWQ  H23  C27  N5   109.64  3.000
 LWQ  O1   C6   C2   121.66  3.000
 LWQ  O1   C6   N3   124.93  3.000
 LWQ  C2   C6   N3   113.40  3.000
 LWQ  O2   C7   N2   124.93  3.000
 LWQ  N2   C7   C3   113.41  3.000
 LWQ  O2   C7   C3   121.66  3.000
 LWQ  H20  C26  H18  109.14  3.000
 LWQ  H20  C26  H19  109.18  3.000
 LWQ  H18  C26  H19  110.10  3.000
 LWQ  H20  C26  N4   109.07  3.000
 LWQ  H18  C26  N4   109.63  3.000
 LWQ  H19  C26  N4   109.71  3.000
 LWQ  H4   N2   C9   117.15  3.000
 LWQ  H4   N2   C7   114.92  3.000
 LWQ  C9   N2   C7   127.90  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
 LWQ  CONST_01  C5   C4   C3   N1     0.00   0.0  0
 LWQ  CONST_02  C5   C1   C2   N1     0.00   0.0  0
 LWQ  CONST_03  C2   N1   C3   C4     0.00   0.0  0
 LWQ  CONST_04  C2   C1   C5   C4     0.00   0.0  0
 LWQ  CONST_05  C17  C12  C13  C8   180.00   0.0  0
 LWQ  CONST_06  C11  C12  C13  C8     0.00   0.0  0
 LWQ  CONST_07  C11  N4   C10  C8     0.00   0.0  0
 LWQ  CONST_08  C12  C13  C8   C10    0.00   0.0  0
 LWQ  CONST_09  C12  C11  N4   C10    0.00   0.0  0
 LWQ  CONST_10  C14  C11  N4   C10  180.00   0.0  0
 LWQ  CONST_11  C16  C17  C12  C13  180.00   0.0  0
 LWQ  CONST_12  C14  C11  C12  C13  180.00   0.0  0
 LWQ  CONST_13  N4   C11  C12  C13    0.00   0.0  0
 LWQ  CONST_14  N4   C10  C8   C13    0.00   0.0  0
 LWQ  CONST_15  C12  C17  C16  C15    0.00   0.0  0
 LWQ  CONST_16  C12  C11  C14  C15    0.00   0.0  0
 LWQ  CONST_17  N4   C11  C14  C15  180.00   0.0  0
 LWQ  CONST_18  C14  C15  C16  C17    0.00   0.0  0
 LWQ  CONST_19  C14  C11  C12  C17    0.00   0.0  0
 LWQ  CONST_20  N4   C11  C12  C17  180.00   0.0  0
 LWQ  CONST_21  C23  C24  C25  C20    0.00   0.0  0
 LWQ  CONST_22  C9   C21  N5   C20    0.00   0.0  0
 LWQ  CONST_23  C23  C22  C19  C20    0.00   0.0  0
 LWQ  CONST_24  C9   C18  C19  C20    0.00   0.0  0
 LWQ  CONST_25  C25  C20  N5   C21  180.00   0.0  0
 LWQ  CONST_26  C19  C20  N5   C21    0.00   0.0  0
 LWQ  CONST_27  C19  C18  C9   C21    0.00   0.0  0
 LWQ  CONST_28  C25  C24  C23  C22    0.00   0.0  0
 LWQ  CONST_29  C25  C20  C19  C22    0.00   0.0  0
 LWQ  CONST_30  N5   C20  C19  C22  180.00   0.0  0
 LWQ  CONST_31  C9   C18  C19  C22  180.00   0.0  0
 LWQ  CONST_32  N5   C20  C25  C24  180.00   0.0  0
 LWQ  CONST_33  C19  C20  C25  C24    0.00   0.0  0
 LWQ  CONST_34  C19  C22  C23  C24    0.00   0.0  0
 LWQ  CONST_35  C3   C4   C5   C1     0.00   0.0  0
 LWQ  CONST_36  C3   N1   C2   C1     0.00   0.0  0
 LWQ  CONST_37  C16  C17  C12  C11    0.00   0.0  0
 LWQ  CONST_38  C16  C15  C14  C11    0.00   0.0  0
 LWQ  CONST_39  C25  C20  C19  C18  180.00   0.0  0
 LWQ  CONST_40  N5   C20  C19  C18    0.00   0.0  0
 LWQ  CONST_41  C23  C22  C19  C18  180.00   0.0  0
 LWQ  CONST_42  N5   C21  C9   C18    0.00   0.0  0
 LWQ  CONST_43  C12  C13  C8   N3   180.00   0.0  0
 LWQ  CONST_44  N4   C10  C8   N3   180.00   0.0  0
 LWQ  CONST_45  C7   C3   C4   C5   180.00   0.0  0
 LWQ  CONST_46  C6   C2   C1   C5   180.00   0.0  0
 LWQ  CONST_47  C3   N1   C2   C6   180.00   0.0  0
 LWQ  CONST_48  C2   N1   C3   C7   180.00   0.0  0
 LWQ  CONST_49  C26  N4   C10  C8   180.00   0.0  0
 LWQ  CONST_50  C12  C11  N4   C26  180.00   0.0  0
 LWQ  CONST_51  C14  C11  N4   C26    0.00   0.0  0
 LWQ  CONST_52  N5   C21  C9   N2   180.00   0.0  0
 LWQ  CONST_53  C19  C18  C9   N2   180.00   0.0  0
 LWQ  CONST_54  C27  N5   C21  C9   180.00   0.0  0
 LWQ  CONST_55  C27  N5   C20  C19  180.00   0.0  0
 LWQ  CONST_56  C27  N5   C20  C25    0.00   0.0  0
 LWQ  CONST_57  H2   C4   C3   N1   180.00   0.0  0
 LWQ  CONST_58  H1   C1   C2   N1   180.00   0.0  0
 LWQ  CONST_59  H7   C13  C8   C10  180.00   0.0  0
 LWQ  CONST_60  H11  C17  C12  C13    0.00   0.0  0
 LWQ  CONST_61  H6   C10  C8   C13  180.00   0.0  0
 LWQ  CONST_62  H9   C15  C16  C17  180.00   0.0  0
 LWQ  CONST_63  H16  C24  C25  C20  180.00   0.0  0
 LWQ  CONST_64  H13  C21  N5   C20  180.00   0.0  0
 LWQ  CONST_65  H14  C22  C19  C20  180.00   0.0  0
 LWQ  CONST_66  H12  C18  C19  C20  180.00   0.0  0
 LWQ  CONST_67  H3   C5   C1   C2   180.00   0.0  0
 LWQ  CONST_68  H8   C14  C11  N4     0.00   0.0  0
 LWQ  CONST_69  H10  C16  C17  C12  180.00   0.0  0
 LWQ  CONST_70  H17  C25  C20  C19  180.00   0.0  0
 LWQ  CONST_71  H15  C23  C22  C19  180.00   0.0  0
 LWQ  CONST_72  C2   C6   N3   C8   180.00   0.0  0
 LWQ  CONST_73  C9   N2   C7   C3   180.00   0.0  0
 LWQ  CONST_74  C13  C8   N3   C6     0.00   0.0  0
 LWQ  CONST_75  C10  C8   N3   C6   180.00   0.0  0
 LWQ  CONST_76  C21  C9   N2   C7   180.00   0.0  0
 LWQ  CONST_77  C18  C9   N2   C7     0.00   0.0  0
 LWQ  CONST_78  H5   N3   C8   C10    0.00   0.0  0
 LWQ  CONST_79  H4   N2   C9   C21    0.00   0.0  0
 LWQ  CONST_80  O1   C6   N3   C8     0.00   0.0  0
 LWQ  CONST_81  C9   N2   C7   O2     0.00   0.0  0
 LWQ  Var_01    O2   C7   C3   N1   176.95  30.0  2
 LWQ  Var_02    N3   C6   C2   N1    -3.56  30.0  2
 LWQ  Var_03    H19  C26  N4   C10  120.44  30.0  2
 LWQ  Var_04    H23  C27  N5   C20   61.28  30.0  2

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
 LWQ  plan-1  N1   0.020
 LWQ  plan-1  C4   0.020
 LWQ  plan-1  C5   0.020
 LWQ  plan-1  C1   0.020
 LWQ  plan-1  C2   0.020
 LWQ  plan-1  C3   0.020
 LWQ  plan-1  H2   0.020
 LWQ  plan-1  H3   0.020
 LWQ  plan-1  H1   0.020
 LWQ  plan-1  C6   0.020
 LWQ  plan-1  C7   0.020
 LWQ  plan-2  N3   0.020
 LWQ  plan-2  C8   0.020
 LWQ  plan-2  C10  0.020
 LWQ  plan-2  C13  0.020
 LWQ  plan-2  C15  0.020
 LWQ  plan-2  C17  0.020
 LWQ  plan-2  N4   0.020
 LWQ  plan-2  C11  0.020
 LWQ  plan-2  C12  0.020
 LWQ  plan-2  C14  0.020
 LWQ  plan-2  C16  0.020
 LWQ  plan-2  H6   0.020
 LWQ  plan-2  H7   0.020
 LWQ  plan-2  H9   0.020
 LWQ  plan-2  H11  0.020
 LWQ  plan-2  H8   0.020
 LWQ  plan-2  H10  0.020
 LWQ  plan-2  C26  0.020
 LWQ  plan-3  C20  0.020
 LWQ  plan-3  C21  0.020
 LWQ  plan-3  C22  0.020
 LWQ  plan-3  C24  0.020
 LWQ  plan-3  C9   0.020
 LWQ  plan-3  C18  0.020
 LWQ  plan-3  C19  0.020
 LWQ  plan-3  N5   0.020
 LWQ  plan-3  C23  0.020
 LWQ  plan-3  C25  0.020
 LWQ  plan-3  C27  0.020
 LWQ  plan-3  H14  0.020
 LWQ  plan-3  H16  0.020
 LWQ  plan-3  H12  0.020
 LWQ  plan-3  H15  0.020
 LWQ  plan-3  H17  0.020
 LWQ  plan-3  N2   0.020
 LWQ  plan-3  H13  0.020
 LWQ  plan-4  N3   0.020
 LWQ  plan-4  C8   0.020
 LWQ  plan-4  C2   0.020
 LWQ  plan-4  H5   0.020
 LWQ  plan-4  C6   0.020
 LWQ  plan-4  O1   0.020
 LWQ  plan-5  C3   0.020
 LWQ  plan-5  C9   0.020
 LWQ  plan-5  C7   0.020
 LWQ  plan-5  N2   0.020
 LWQ  plan-5  O2   0.020
 LWQ  plan-5  H4   0.020

