# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 03:04:35 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCN5CCOCC5)nc4cc12
#
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
 0WX  0WX  4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  68  33  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0WX
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
 0WX  C2   C  CR6   0   0.553   5.4763  -2.6729  -0.1529
 0WX  O14  O  O     0  -0.468   5.9385  -3.7246  -0.5663
 0WX  N3   N  NR16  0  -0.664   6.2966  -1.6578   0.2810
 0WX  C4   C  CR16  0   0.128   5.8387  -0.4685   0.7523
 0WX  N5   N  N     0  -0.448   4.6032  -0.1540   0.8447
 0WX  C6   C  CR66  0   0.177   3.6708  -1.0859   0.4391
 0WX  C10  C  CR6   0   0.008   2.3105  -0.7379   0.5404
 0WX  C18  C  CH2   0  -0.531   1.8600   0.6051   1.0296
 0WX  C19  C  CH2   0  -0.244   1.8540   1.6458  -0.0884
 0WX  N20  N  NH1   0  -0.599   1.3471   2.9130   0.3937
 0WX  C21  C  CH2   0  -0.235   1.3054   3.9380  -0.6308
 0WX  C22  C  CH1   0  -0.258   0.7181   5.2455  -0.1131
 0WX  C27  C  CH2   0  -0.415   0.7843   6.3275  -1.1910
 0WX  C26  C  CH2   0  -0.431   0.1913   7.6500  -0.7136
 0WX  C25  C  CH2   0  -0.428  -1.2407   7.4692  -0.2208
 0WX  C24  C  CH2   0  -0.432  -1.3133   6.3955   0.8597
 0WX  C23  C  CH2   0  -0.405  -0.7192   5.0759   0.3765
 0WX  C9   C  CR56  0   0.340   1.4180  -1.7001   0.1183
 0WX  N11  N  NR15  0  -0.756   0.0455  -1.7018   0.0791
 0WX  C12  C  CR5   0   0.683  -0.3447  -2.9128  -0.4219
 0WX  N16  N  NH1   0  -0.688  -1.6385  -3.2239  -0.6142
 0WX  C17  C  CH2   0  -0.290  -2.7247  -2.4940   0.0084
 0WX  N13  N  N     0  -0.531   0.6658  -3.6985  -0.7094
 0WX  C8   C  CR56  0   0.180   1.7840  -2.9718  -0.3858
 0WX  C7   C  CR16  0  -0.419   3.1193  -3.3010  -0.4794
 0WX  C1   C  CR66  0  -0.119   4.0573  -2.3520  -0.0637
 0WX  H1   H  HNR6  0   0.427   7.2954  -1.8125   0.2477
 0WX  H2   H  HCR6  0   0.291   6.6062   0.2314   1.0593
 0WX  H3   H  HCH2  0   0.236   0.8550   0.5374   1.4554
 0WX  H4   H  HCH2  0   0.253   2.5136   0.9444   1.8356
 0WX  H5   H  HCH2  0   0.198   2.8666   1.7186  -0.5146
 0WX  H6   H  HCH2  0   0.193   2.3001   4.1356  -1.0644
 0WX  H7   H  HCH2  0   0.207   0.6817   3.5726  -1.4553
 0WX  H8   H  HCH1  0   0.206   1.3312   5.5825   0.7360
 0WX  H9   H  HCH2  0   0.222   1.8200   6.4749  -1.5108
 0WX  H10  H  HCH2  0   0.204   0.2325   5.9832  -2.0744
 0WX  H11  H  HCH2  0   0.207   0.8062   8.0491   0.1007
 0WX  H12  H  HCH2  0   0.224   0.2271   8.3880  -1.5186
 0WX  H13  H  HCH2  0   0.224  -1.6354   8.4167   0.1546
 0WX  H14  H  HCH2  0   0.205  -1.8784   7.1787  -1.0632
 0WX  H15  H  HCH2  0   0.206  -0.7618   6.7348   1.7437
 0WX  H16  H  HCH2  0   0.223  -2.3478   6.2474   1.1796
 0WX  H17  H  HCH2  0   0.198  -1.3265   4.6825  -0.4490
 0WX  H18  H  HCH2  0   0.225  -0.7588   4.3293   1.1718
 0WX  H19  H  HNR5  0   0.424  -0.5583  -0.9461   0.3602
 0WX  H20  H  HNH1  0   0.400  -1.7988  -4.2013  -0.8070
 0WX  H21  H  HCH2  0   0.243  -2.6934  -2.5696   1.1007
 0WX  H22  H  HCH2  0   0.240  -2.6387  -1.4364  -0.2518
 0WX  H25  H  HCR6  0   0.257   3.4377  -4.2610  -0.8629
 0WX  C3   C  CH2   0  -0.295  -4.0544  -3.0444  -0.4885
 0WX  N1   N  NT    0  -0.432  -5.1743  -2.3838   0.1453
 0WX  C11  C  CH2   0  -0.306  -6.3773  -3.1972   0.1199
 0WX  C13  C  CH2   0  -0.187  -7.4938  -2.4917   0.8653
 0WX  O1   O  O2    0  -0.485  -7.7584  -1.2180   0.3198
 0WX  C15  C  CH2   0  -0.185  -6.5974  -0.4178   0.3297
 0WX  C16  C  CH2   0  -0.312  -5.4563  -1.0765  -0.4227
 0WX  H26  H  HCH2  0   0.220   1.2041   1.3027  -0.8998
 0WX  H27  H  HNH1  0   0.336   1.9394   3.2359   1.1514
 0WX  H23  H  HCH2  0   0.215  -4.0957  -2.9798  -1.5874
 0WX  H24  H  HCH2  0   0.247  -4.0999  -4.1074  -0.2352
 0WX  H28  H  HCH2  0   0.200  -6.7038  -3.4196  -0.9103
 0WX  H29  H  HCH2  0   0.245  -6.1781  -4.1540   0.6085
 0WX  H30  H  HCH2  0   0.237  -8.4143  -3.0740   0.8008
 0WX  H31  H  HCH2  0   0.200  -7.2212  -2.4055   1.9267
 0WX  H32  H  HCH2  0   0.237  -6.8520   0.5342  -0.1382
 0WX  H33  H  HCH2  0   0.201  -6.2797  -0.2129   1.3619
 0WX  H34  H  HCH2  0   0.244  -4.5788  -0.4318  -0.3445
 0WX  H35  H  HCH2  0   0.202  -5.7103  -1.1488  -1.4942

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
 0WX  C17  N16  single    1.449  0.020  1.449
 0WX  C24  C25  single    1.525  0.020  1.525
 0WX  C24  C23  single    1.526  0.020  1.526
 0WX  C25  C26  single    1.525  0.020  1.525
 0WX  C23  C22  single    1.528  0.020  1.528
 0WX  N16  C12  single    1.344  0.020  1.344
 0WX  C26  C27  single    1.526  0.020  1.526
 0WX  C22  C27  single    1.529  0.020  1.529
 0WX  C22  C21  single    1.524  0.020  1.524
 0WX  C12  N11  aromatic  1.367  0.020  1.367
 0WX  C12  N13  aromatic  1.312  0.020  1.312
 0WX  N11  C9   aromatic  1.373  0.020  1.373
 0WX  N20  C21  single    1.450  0.020  1.450
 0WX  N20  C19  single    1.447  0.020  1.447
 0WX  N13  C8   aromatic  1.372  0.020  1.372
 0WX  C19  C18  single    1.527  0.020  1.527
 0WX  C9   C8   aromatic  1.416  0.020  1.416
 0WX  C9   C10  aromatic  1.379  0.020  1.379
 0WX  C18  C10  single    1.499  0.020  1.499
 0WX  C8   C7   aromatic  1.378  0.020  1.378
 0WX  C10  C6   aromatic  1.408  0.020  1.408
 0WX  C7   C1   aromatic  1.398  0.020  1.398
 0WX  C6   C1   aromatic  1.416  0.020  1.416
 0WX  C6   N5   single    1.379  0.020  1.379
 0WX  C1   C2   single    1.457  0.020  1.457
 0WX  N5   C4   double    1.278  0.020  1.278
 0WX  C2   O14  double    1.221  0.020  1.221
 0WX  C2   N3   single    1.375  0.020  1.375
 0WX  C4   N3   single    1.359  0.020  1.359
 0WX  N3   H1   single    0.860  0.020  1.020
 0WX  C4   H2   single    0.930  0.020  1.080
 0WX  C18  H3   single    0.970  0.020  1.090
 0WX  C18  H4   single    0.970  0.020  1.090
 0WX  C19  H5   single    0.970  0.020  1.090
 0WX  C21  H6   single    0.970  0.020  1.090
 0WX  C21  H7   single    0.970  0.020  1.090
 0WX  C22  H8   single    0.970  0.020  1.090
 0WX  C27  H9   single    0.970  0.020  1.090
 0WX  C27  H10  single    0.970  0.020  1.090
 0WX  C26  H11  single    0.970  0.020  1.090
 0WX  C26  H12  single    0.970  0.020  1.090
 0WX  C25  H13  single    0.970  0.020  1.090
 0WX  C25  H14  single    0.970  0.020  1.090
 0WX  C24  H15  single    0.970  0.020  1.090
 0WX  C24  H16  single    0.970  0.020  1.090
 0WX  C23  H17  single    0.970  0.020  1.090
 0WX  C23  H18  single    0.970  0.020  1.090
 0WX  N11  H19  single    0.860  0.020  1.020
 0WX  N16  H20  single    0.890  0.020  1.040
 0WX  C17  H21  single    0.970  0.020  1.090
 0WX  C17  H22  single    0.970  0.020  1.090
 0WX  C7   H25  single    0.930  0.020  1.080
 0WX  C17  C3   single    1.522  0.020  1.522
 0WX  C3   N1   single    1.446  0.020  1.446
 0WX  N1   C11  single    1.452  0.020  1.452
 0WX  C11  C13  single    1.516  0.020  1.516
 0WX  C13  O1   single    1.411  0.020  1.411
 0WX  O1   C15  single    1.410  0.020  1.410
 0WX  C15  C16  single    1.517  0.020  1.517
 0WX  C16  N1   single    1.453  0.020  1.453
 0WX  C19  H26  single    0.970  0.020  1.090
 0WX  N20  H27  single    0.890  0.020  1.040
 0WX  C3   H23  single    0.970  0.020  1.090
 0WX  C3   H24  single    0.970  0.020  1.090
 0WX  C11  H28  single    0.970  0.020  1.090
 0WX  C11  H29  single    0.970  0.020  1.090
 0WX  C13  H30  single    0.970  0.020  1.090
 0WX  C13  H31  single    0.970  0.020  1.090
 0WX  C15  H32  single    0.970  0.020  1.090
 0WX  C15  H33  single    0.970  0.020  1.090
 0WX  C16  H34  single    0.970  0.020  1.090
 0WX  C16  H35  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
 0WX  C1   C2   N3   113.51  3.000
 0WX  N3   C2   O14  121.11  3.000
 0WX  C1   C2   O14  125.38  3.000
 0WX  H1   N3   C4   118.56  3.000
 0WX  H1   N3   C2   117.76  3.000
 0WX  C4   N3   C2   123.67  3.000
 0WX  H2   C4   N5   120.35  3.000
 0WX  H2   C4   N3   115.16  3.000
 0WX  N5   C4   N3   124.48  3.000
 0WX  C6   N5   C4   117.77  3.000
 0WX  C1   C6   C10  120.68  3.000
 0WX  C1   C6   N5   121.60  3.000
 0WX  C10  C6   N5   117.72  3.000
 0WX  C9   C10  C18  122.06  3.000
 0WX  C18  C10  C6   122.37  3.000
 0WX  C9   C10  C6   115.53  3.000
 0WX  H4   C18  H3   106.37  3.000
 0WX  H4   C18  C19  109.33  3.000
 0WX  H3   C18  C19  108.88  3.000
 0WX  H4   C18  C10  109.85  3.000
 0WX  H3   C18  C10  110.36  3.000
 0WX  C19  C18  C10  111.89  3.000
 0WX  H26  C19  H5   106.25  3.000
 0WX  H26  C19  N20  108.26  3.000
 0WX  H5   C19  N20  113.15  3.000
 0WX  H26  C19  C18  109.34  3.000
 0WX  H5   C19  C18  108.95  3.000
 0WX  N20  C19  C18  110.74  3.000
 0WX  H27  N20  C21  108.64  3.000
 0WX  H27  N20  C19  108.84  3.000
 0WX  C21  N20  C19  113.18  3.000
 0WX  H7   C21  H6   106.08  3.000
 0WX  H7   C21  C22  108.79  3.000
 0WX  H6   C21  C22  109.11  3.000
 0WX  H7   C21  N20  108.19  3.000
 0WX  H6   C21  N20  112.24  3.000
 0WX  C22  C21  N20  112.19  3.000
 0WX  H8   C22  C23  108.11  3.000
 0WX  H8   C22  C27  107.66  3.000
 0WX  C23  C22  C27  110.20  3.000
 0WX  H8   C22  C21  108.07  3.000
 0WX  C27  C22  C21  110.55  3.000
 0WX  C23  C22  C21  112.09  3.000
 0WX  H10  C27  H9   106.44  3.000
 0WX  H10  C27  C26  109.18  3.000
 0WX  H9   C27  C26  110.04  3.000
 0WX  H10  C27  C22  108.90  3.000
 0WX  H9   C27  C22  110.03  3.000
 0WX  C26  C27  C22  112.08  3.000
 0WX  H12  C26  H11  106.44  3.000
 0WX  H12  C26  C25  110.42  3.000
 0WX  H11  C26  C25  109.27  3.000
 0WX  H12  C26  C27  110.00  3.000
 0WX  H11  C26  C27  109.28  3.000
 0WX  C25  C26  C27  111.30  3.000
 0WX  H14  C25  H13  106.48  3.000
 0WX  H14  C25  C24  109.29  3.000
 0WX  H13  C25  C24  110.48  3.000
 0WX  H14  C25  C26  109.23  3.000
 0WX  H13  C25  C26  110.33  3.000
 0WX  C24  C25  C26  110.92  3.000
 0WX  H16  C24  H15  106.39  3.000
 0WX  H16  C24  C23  110.12  3.000
 0WX  H15  C24  C23  109.11  3.000
 0WX  H16  C24  C25  110.35  3.000
 0WX  H15  C24  C25  109.25  3.000
 0WX  C23  C24  C25  111.47  3.000
 0WX  H18  C23  H17  106.43  3.000
 0WX  H18  C23  C24  110.29  3.000
 0WX  H17  C23  C24  109.43  3.000
 0WX  H18  C23  C22  110.09  3.000
 0WX  H17  C23  C22  108.62  3.000
 0WX  C24  C23  C22  111.82  3.000
 0WX  C8   C9   N11  104.31  3.000
 0WX  C8   C9   C10  124.64  3.000
 0WX  N11  C9   C10  131.05  3.000
 0WX  H19  N11  C12  126.56  3.000
 0WX  H19  N11  C9   126.17  3.000
 0WX  C12  N11  C9   107.26  3.000
 0WX  N13  C12  N16  124.84  3.000
 0WX  N13  C12  N11  113.01  3.000
 0WX  N16  C12  N11  122.14  3.000
 0WX  H20  N16  C17  116.80  3.000
 0WX  H20  N16  C12  113.85  3.000
 0WX  C17  N16  C12  122.91  3.000
 0WX  C3   C17  H22  109.94  3.000
 0WX  C3   C17  H21  109.00  3.000
 0WX  H22  C17  H21  107.58  3.000
 0WX  C3   C17  N16  109.41  3.000
 0WX  H22  C17  N16  109.04  3.000
 0WX  H21  C17  N16  111.85  3.000
 0WX  C8   N13  C12  105.00  3.000
 0WX  C7   C8   N13  130.31  3.000
 0WX  C7   C8   C9   119.27  3.000
 0WX  N13  C8   C9   110.42  3.000
 0WX  H25  C7   C1   120.70  3.000
 0WX  H25  C7   C8   121.40  3.000
 0WX  C1   C7   C8   117.89  3.000
 0WX  C7   C1   C6   121.97  3.000
 0WX  C6   C1   C2   118.97  3.000
 0WX  C7   C1   C2   119.06  3.000
 0WX  H24  C3   H23  106.65  3.000
 0WX  H24  C3   N1   108.07  3.000
 0WX  H23  C3   N1   112.41  3.000
 0WX  H24  C3   C17  108.19  3.000
 0WX  H23  C3   C17  109.70  3.000
 0WX  N1   C3   C17  111.59  3.000
 0WX  C16  N1   C11  109.65  3.000
 0WX  C16  N1   C3   112.95  3.000
 0WX  C11  N1   C3   112.20  3.000
 0WX  H29  C11  H28  107.15  3.000
 0WX  H29  C11  C13  108.78  3.000
 0WX  H28  C11  C13  109.56  3.000
 0WX  H29  C11  N1   109.36  3.000
 0WX  H28  C11  N1   111.98  3.000
 0WX  C13  C11  N1   109.92  3.000
 0WX  H31  C13  H30  107.94  3.000
 0WX  H31  C13  O1   110.43  3.000
 0WX  H30  C13  O1   107.50  3.000
 0WX  H31  C13  C11  109.18  3.000
 0WX  H30  C13  C11  110.11  3.000
 0WX  O1   C13  C11  111.60  3.000
 0WX  C15  O1   C13  110.81  3.000
 0WX  H33  C15  H32  107.91  3.000
 0WX  H33  C15  C16  109.22  3.000
 0WX  H32  C15  C16  109.98  3.000
 0WX  H33  C15  O1   110.51  3.000
 0WX  H32  C15  O1   107.46  3.000
 0WX  C16  C15  O1   111.68  3.000
 0WX  H35  C16  H34  107.05  3.000
 0WX  H35  C16  C15  109.68  3.000
 0WX  H34  C16  C15  108.22  3.000
 0WX  H35  C16  N1   111.42  3.000
 0WX  H34  C16  N1   110.32  3.000
 0WX  C15  C16  N1   110.05  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
 0WX  CONST_01  N11  C9   C10  C6    180.00   0.0  0
 0WX  CONST_02  C8   C9   C10  C6      0.00   0.0  0
 0WX  CONST_03  C8   C7   C1   C6      0.00   0.0  0
 0WX  CONST_04  C12  N11  C9   C10   180.00   0.0  0
 0WX  CONST_05  N13  C8   C9   C10   180.00   0.0  0
 0WX  CONST_06  C7   C8   C9   C10     0.00   0.0  0
 0WX  CONST_07  C7   C1   C6   C10     0.00   0.0  0
 0WX  CONST_08  N13  C12  N11  C9      0.00   0.0  0
 0WX  CONST_09  C12  N13  C8   C9      0.00   0.0  0
 0WX  CONST_10  C1   C7   C8   C9      0.00   0.0  0
 0WX  CONST_11  C1   C6   C10  C9      0.00   0.0  0
 0WX  CONST_12  C8   N13  C12  N11     0.00   0.0  0
 0WX  CONST_13  N13  C8   C9   N11     0.00   0.0  0
 0WX  CONST_14  C7   C8   C9   N11   180.00   0.0  0
 0WX  CONST_15  C8   C9   N11  C12     0.00   0.0  0
 0WX  CONST_16  C7   C8   N13  C12   180.00   0.0  0
 0WX  CONST_17  C1   C7   C8   N13   180.00   0.0  0
 0WX  CONST_18  N5   C4   N3   C2      0.00   0.0  0
 0WX  CONST_19  C6   N5   C4   N3      0.00   0.0  0
 0WX  CONST_20  C1   C2   N3   C4      0.00   0.0  0
 0WX  CONST_21  C18  C10  C6   N5      0.00   0.0  0
 0WX  CONST_22  N11  C9   C10  C18     0.00   0.0  0
 0WX  CONST_23  C8   C9   C10  C18   180.00   0.0  0
 0WX  CONST_24  C1   C6   C10  C18   180.00   0.0  0
 0WX  CONST_25  N16  C12  N11  C9    180.00   0.0  0
 0WX  CONST_26  C8   N13  C12  N16   180.00   0.0  0
 0WX  CONST_27  C4   N3   C2   O14   180.00   0.0  0
 0WX  CONST_28  H25  C7   C1   C2      0.00   0.0  0
 0WX  CONST_29  H19  N11  C9   C10     0.00   0.0  0
 0WX  CONST_30  H2   C4   N3   C2    180.00   0.0  0
 0WX  CONST_31  H1   N3   C4   N5    180.00   0.0  0
 0WX  CONST_34  H20  N16  C12  N11   180.00   0.0  0
 0WX  Var_01    C25  C24  C23  C22    55.76  30.0  1
 0WX  Var_02    C25  C26  C27  C22   -55.51  30.0  1
 0WX  Var_03    C24  C25  C26  C27    54.95  30.0  1
 0WX  Var_04    C23  C24  C25  C26   -55.20  30.0  1
 0WX  Var_05    O1   C13  C11  N1     57.56  30.0  1
 0WX  Var_06    O1   C15  C16  N1    -57.06  30.0  1
 0WX  Var_07    C15  C16  N1   C11    56.65  30.0  1
 0WX  Var_08    C16  N1   C11  C13   -56.87  30.0  1
 0WX  Var_09    C16  C15  O1   C13    57.04  30.0  1
 0WX  Var_10    C19  C18  C10  C6     84.13  30.0  2
 0WX  Var_11    C11  N1   C3   C17  -157.01  30.0  3
 0WX  Var_12    N20  C19  C18  C10   176.91  30.0  2
 0WX  Var_13    C22  C21  N20  C19   177.78  30.0  3
 0WX  Var_14    C3   C17  N16  C12   176.34  30.0  2
 0WX  Var_15    N1   C3   C17  N16   177.69  30.0  3
 0WX  Var_16    C21  N20  C19  C18  -179.40  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
 0WX  chir_01  C22  C23  C27  C21  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
 0WX  plan-1  C12  0.020
 0WX  plan-1  N16  0.020
 0WX  plan-1  C17  0.020
 0WX  plan-1  H20  0.020
 0WX  plan-2  C2   0.020
 0WX  plan-2  O14  0.020
 0WX  plan-2  N3   0.020
 0WX  plan-2  C4   0.020
 0WX  plan-2  N5   0.020
 0WX  plan-2  C6   0.020
 0WX  plan-2  C10  0.020
 0WX  plan-2  C18  0.020
 0WX  plan-2  C9   0.020
 0WX  plan-2  N11  0.020
 0WX  plan-2  C12  0.020
 0WX  plan-2  N16  0.020
 0WX  plan-2  N13  0.020
 0WX  plan-2  C8   0.020
 0WX  plan-2  C7   0.020
 0WX  plan-2  C1   0.020
 0WX  plan-2  H1   0.020
 0WX  plan-2  H2   0.020
 0WX  plan-2  H19  0.020
 0WX  plan-2  H25  0.020

