# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 19:25:52 2022
#   Inital geometry file: a 159 line input string
#   Ligand name: (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCC[C@@]23C[C@@H]4C(C)(C)c5[nH]c6c(CC=C(C)C)cccc6c5C[C@]4(CN12)NC3=O
#
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
 WU4  WU4  (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one  ligand  69  32  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WU4
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
 WU4  N1   N  NH1   0  -0.630  43.2194  16.0852  39.7364
 WU4  C7   C  CR16  0  -0.252  37.3888  16.1764  36.6411
 WU4  C8   C  CR16  0  -0.373  36.6209  17.1488  37.3018
 WU4  N2   N  NT    0  -0.421  45.6192  16.8535  38.6177
 WU4  C9   C  CR6   0   0.103  37.1875  18.0798  38.1570
 WU4  C1   C  CT    0  -0.198  41.8609  18.8802  39.7067
 WU4  C5   C  CR56  0   0.052  39.3672  17.0285  37.6759
 WU4  C6   C  CR16  0  -0.401  38.7571  16.1078  36.8169
 WU4  C4   C  CR5   0  -0.027  40.7160  17.2530  38.0965
 WU4  C3   C  CR5   0   0.408  40.6963  18.3114  38.9572
 WU4  C2   C  CH3   0  -0.653  41.7267  18.4550  41.1803
 WU4  N    N  NR15  0  -0.776  39.4066  18.7568  39.0979
 WU4  C    C  CH3   0  -0.661  41.8566  20.4150  39.6508
 WU4  O    O  O     0  -0.480  44.3790  15.7222  41.6522
 WU4  C10  C  CH2   0  -0.604  36.3781  19.1516  38.8399
 WU4  C11  C  C1    0  -0.237  36.6708  20.5040  38.2548
 WU4  C12  C  C     0   0.076  37.1966  21.5729  38.8583
 WU4  C13  C  CH3   0  -0.756  37.5932  21.6408  40.3031
 WU4  C14  C  CH3   0  -0.702  37.4432  22.8401  38.0916
 WU4  C15  C  CR56  0   0.302  38.5722  17.9951  38.3284
 WU4  C16  C  CH2   0  -0.525  41.9548  16.5446  37.6752
 WU4  C17  C  CT    0   0.041  43.1507  16.9169  38.5458
 WU4  C18  C  CH1   0  -0.178  43.1471  18.3944  38.9809
 WU4  C19  C  CH2   0  -0.407  44.4464  18.6170  39.7750
 WU4  C20  C  CT    0  -0.085  45.2247  17.3009  39.9627
 WU4  C21  C  CH2   0  -0.424  46.4372  17.5468  40.8466
 WU4  C22  C  CH2   0  -0.449  47.4149  16.3841  40.8534
 WU4  C23  C  CH2   0  -0.417  47.7921  16.0350  39.4260
 WU4  C24  C  CH1   0  -0.077  46.5750  15.7471  38.5550
 WU4  C25  C  CH3   0  -0.662  47.0411  15.5312  37.1189
 WU4  C26  C  C     0   0.574  44.2538  16.2820  40.5725
 WU4  C27  C  CH2   0  -0.223  44.4457  16.6531  37.7715
 WU4  H1   H  HNH1  0   0.387  42.4582  15.4752  39.9984
 WU4  H2   H  HCR6  0   0.239  36.8943  15.4720  35.9842
 WU4  H3   H  HCR6  0   0.238  35.5496  17.1746  37.1394
 WU4  H5   H  HCR6  0   0.235  39.3438  15.3555  36.3037
 WU4  H6   H  HCH3  0   0.235  42.5635  18.8055  41.7852
 WU4  H7   H  HCH3  0   0.236  40.8248  18.9001  41.6046
 WU4  H8   H  HCH3  0   0.237  41.6454  17.3771  41.2986
 WU4  H9   H  HNR5  0   0.418  39.1177  19.5165  39.6908
 WU4  H10  H  HCH3  0   0.245  42.7395  20.8154  40.1520
 WU4  H11  H  HCH3  0   0.234  41.8592  20.7770  38.6219
 WU4  H12  H  HCH3  0   0.239  40.9874  20.8373  40.1586
 WU4  H13  H  HCH2  0   0.262  35.3168  18.9235  38.7073
 WU4  H14  H  HCH2  0   0.257  36.5599  19.1311  39.9173
 WU4  H15  H  H     0   0.230  36.4339  20.5903  37.1971
 WU4  H16  H  HCH3  0   0.244  38.6604  21.8626  40.3972
 WU4  H17  H  HCH3  0   0.253  37.0681  22.4566  40.8056
 WU4  H18  H  HCH3  0   0.242  37.3892  20.7288  40.8617
 WU4  H19  H  HCH3  0   0.232  36.8995  23.6781  38.5348
 WU4  H20  H  HCH3  0   0.231  38.5022  23.1104  38.1170
 WU4  H21  H  HCH3  0   0.237  37.1415  22.7538  37.0483
 WU4  H22  H  HCH2  0   0.251  41.8210  15.4581  37.6890
 WU4  H23  H  HCH2  0   0.252  42.1944  16.7963  36.6363
 WU4  H24  H  HCH1  0   0.249  43.1936  18.9765  38.0544
 WU4  H25  H  HCH2  0   0.253  45.1079  19.3078  39.2493
 WU4  H26  H  HCH2  0   0.246  44.2595  19.0587  40.7552
 WU4  H27  H  HCH2  0   0.226  46.9486  18.4373  40.4678
 WU4  H28  H  HCH2  0   0.234  46.0985  17.7880  41.8557
 WU4  H29  H  HCH2  0   0.221  46.9757  15.5169  41.3506
 WU4  H30  H  HCH2  0   0.230  48.3065  16.6528  41.4244
 WU4  H31  H  HCH2  0   0.229  48.4494  15.1629  39.3993
 WU4  H32  H  HCH2  0   0.209  48.3493  16.8670  38.9814
 WU4  H33  H  HCH1  0   0.191  46.1116  14.8067  38.9069
 WU4  H34  H  HCH3  0   0.231  47.7839  14.7332  37.0890
 WU4  H35  H  HCH3  0   0.234  46.2364  15.2450  36.4427
 WU4  H36  H  HCH3  0   0.219  47.5040  16.4399  36.7297
 WU4  H37  H  HCH2  0   0.231  44.3909  15.6201  37.4105
 WU4  H38  H  HCH2  0   0.227  44.4740  17.2995  36.8875

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
 WU4  C7   C6   aromatic  1.381  0.020  1.381
 WU4  C7   C8   aromatic  1.404  0.020  1.404
 WU4  C6   C5   aromatic  1.399  0.020  1.399
 WU4  C8   C9   aromatic  1.385  0.020  1.385
 WU4  C5   C4   aromatic  1.431  0.020  1.431
 WU4  C5   C15  aromatic  1.411  0.020  1.411
 WU4  C16  C4   single    1.488  0.020  1.488
 WU4  C16  C17  single    1.525  0.020  1.525
 WU4  C25  C24  single    1.525  0.020  1.525
 WU4  C4   C3   aromatic  1.364  0.020  1.364
 WU4  C27  C17  single    1.532  0.020  1.532
 WU4  C27  N2   single    1.461  0.020  1.461
 WU4  C9   C15  aromatic  1.398  0.020  1.398
 WU4  C9   C10  single    1.507  0.020  1.507
 WU4  C15  N    aromatic  1.367  0.020  1.367
 WU4  C17  C18  single    1.540  0.020  1.540
 WU4  C17  N1   single    1.454  0.020  1.454
 WU4  C3   N    aromatic  1.372  0.020  1.372
 WU4  C3   C1   single    1.497  0.020  1.497
 WU4  C18  C1   single    1.555  0.020  1.555
 WU4  C18  C19  single    1.539  0.020  1.539
 WU4  C11  C10  single    1.502  0.020  1.502
 WU4  C11  C12  double    1.335  0.020  1.335
 WU4  N2   C24  single    1.463  0.020  1.463
 WU4  N2   C20  single    1.471  0.020  1.471
 WU4  C    C1   single    1.536  0.020  1.536
 WU4  C24  C23  single    1.524  0.020  1.524
 WU4  C1   C2   single    1.540  0.020  1.540
 WU4  C19  C20  single    1.540  0.020  1.540
 WU4  C14  C12  single    1.501  0.020  1.501
 WU4  C12  C13  single    1.500  0.020  1.500
 WU4  N1   C26  single    1.344  0.020  1.344
 WU4  C23  C22  single    1.517  0.020  1.517
 WU4  C20  C26  single    1.534  0.020  1.534
 WU4  C20  C21  single    1.521  0.020  1.521
 WU4  C26  O    double    1.223  0.020  1.223
 WU4  C21  C22  single    1.519  0.020  1.519
 WU4  N1   H1   single    0.860  0.020  1.020
 WU4  C7   H2   single    0.930  0.020  1.080
 WU4  C8   H3   single    0.930  0.020  1.080
 WU4  C6   H5   single    0.930  0.020  1.080
 WU4  C2   H6   single    0.970  0.020  1.090
 WU4  C2   H7   single    0.970  0.020  1.090
 WU4  C2   H8   single    0.970  0.020  1.090
 WU4  N    H9   single    0.860  0.020  1.020
 WU4  C    H10  single    0.970  0.020  1.090
 WU4  C    H11  single    0.970  0.020  1.090
 WU4  C    H12  single    0.970  0.020  1.090
 WU4  C10  H13  single    0.970  0.020  1.090
 WU4  C10  H14  single    0.970  0.020  1.090
 WU4  C11  H15  single    0.930  0.020  1.080
 WU4  C13  H16  single    0.970  0.020  1.090
 WU4  C13  H17  single    0.970  0.020  1.090
 WU4  C13  H18  single    0.970  0.020  1.090
 WU4  C14  H19  single    0.970  0.020  1.090
 WU4  C14  H20  single    0.970  0.020  1.090
 WU4  C14  H21  single    0.970  0.020  1.090
 WU4  C16  H22  single    0.970  0.020  1.090
 WU4  C16  H23  single    0.970  0.020  1.090
 WU4  C18  H24  single    0.970  0.020  1.090
 WU4  C19  H25  single    0.970  0.020  1.090
 WU4  C19  H26  single    0.970  0.020  1.090
 WU4  C21  H27  single    0.970  0.020  1.090
 WU4  C21  H28  single    0.970  0.020  1.090
 WU4  C22  H29  single    0.970  0.020  1.090
 WU4  C22  H30  single    0.970  0.020  1.090
 WU4  C23  H31  single    0.970  0.020  1.090
 WU4  C23  H32  single    0.970  0.020  1.090
 WU4  C24  H33  single    0.970  0.020  1.090
 WU4  C25  H34  single    0.970  0.020  1.090
 WU4  C25  H35  single    0.970  0.020  1.090
 WU4  C25  H36  single    0.970  0.020  1.090
 WU4  C27  H37  single    0.970  0.020  1.090
 WU4  C27  H38  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
 WU4  H1   N1   C26  120.46  3.000
 WU4  H1   N1   C17  121.48  3.000
 WU4  C26  N1   C17  117.51  3.000
 WU4  H2   C7   C6   119.83  3.000
 WU4  H2   C7   C8   119.10  3.000
 WU4  C6   C7   C8   121.07  3.000
 WU4  H3   C8   C9   118.74  3.000
 WU4  H3   C8   C7   119.11  3.000
 WU4  C9   C8   C7   122.15  3.000
 WU4  C27  N2   C24  113.34  3.000
 WU4  C24  N2   C20  116.37  3.000
 WU4  C27  N2   C20  110.85  3.000
 WU4  C15  C9   C10  121.31  3.000
 WU4  C10  C9   C8   122.55  3.000
 WU4  C15  C9   C8   116.11  3.000
 WU4  C18  C1   C    107.32  3.000
 WU4  C    C1   C2   108.09  3.000
 WU4  C18  C1   C2   115.63  3.000
 WU4  C2   C1   C3   107.84  3.000
 WU4  C    C1   C3   111.05  3.000
 WU4  C18  C1   C3   106.93  3.000
 WU4  C15  C5   C4   106.72  3.000
 WU4  C15  C5   C6   119.26  3.000
 WU4  C4   C5   C6   134.02  3.000
 WU4  H5   C6   C5   120.77  3.000
 WU4  H5   C6   C7   120.71  3.000
 WU4  C5   C6   C7   118.52  3.000
 WU4  C16  C4   C3   124.05  3.000
 WU4  C3   C4   C5   107.07  3.000
 WU4  C16  C4   C5   128.84  3.000
 WU4  N    C3   C4   109.28  3.000
 WU4  N    C3   C1   123.83  3.000
 WU4  C4   C3   C1   126.82  3.000
 WU4  H8   C2   H7   107.46  3.000
 WU4  H8   C2   H6   108.40  3.000
 WU4  H7   C2   H6   106.70  3.000
 WU4  H8   C2   C1   112.61  3.000
 WU4  H7   C2   C1   109.36  3.000
 WU4  H6   C2   C1   112.04  3.000
 WU4  H9   N    C15  125.25  3.000
 WU4  H9   N    C3   125.15  3.000
 WU4  C15  N    C3   109.59  3.000
 WU4  H12  C    H11  108.20  3.000
 WU4  H12  C    H10  106.77  3.000
 WU4  H11  C    H10  108.03  3.000
 WU4  H12  C    C1   111.84  3.000
 WU4  H11  C    C1   111.47  3.000
 WU4  H10  C    C1   110.34  3.000
 WU4  H14  C10  H13  106.08  3.000
 WU4  H14  C10  C11  111.61  3.000
 WU4  H13  C10  C11  109.25  3.000
 WU4  H14  C10  C9   110.13  3.000
 WU4  H13  C10  C9   108.55  3.000
 WU4  C11  C10  C9   111.05  3.000
 WU4  H15  C11  C12  117.51  3.000
 WU4  H15  C11  C10  114.07  3.000
 WU4  C12  C11  C10  128.41  3.000
 WU4  C14  C12  C13  114.22  3.000
 WU4  C13  C12  C11  125.15  3.000
 WU4  C14  C12  C11  120.63  3.000
 WU4  H18  C13  H17  107.43  3.000
 WU4  H18  C13  H16  107.96  3.000
 WU4  H17  C13  H16  106.13  3.000
 WU4  H18  C13  C12  114.00  3.000
 WU4  H17  C13  C12  110.48  3.000
 WU4  H16  C13  C12  110.48  3.000
 WU4  H21  C14  H20  108.06  3.000
 WU4  H21  C14  H19  108.14  3.000
 WU4  H20  C14  H19  106.44  3.000
 WU4  H21  C14  C12  112.12  3.000
 WU4  H20  C14  C12  110.85  3.000
 WU4  H19  C14  C12  111.00  3.000
 WU4  N    C15  C5   107.34  3.000
 WU4  N    C15  C9   129.79  3.000
 WU4  C5   C15  C9   122.87  3.000
 WU4  H23  C16  H22  105.47  3.000
 WU4  H23  C16  C17  108.29  3.000
 WU4  H22  C16  C17  109.32  3.000
 WU4  H23  C16  C4   109.95  3.000
 WU4  H22  C16  C4   111.54  3.000
 WU4  C17  C16  C4   112.02  3.000
 WU4  C27  C17  C18  108.06  3.000
 WU4  C18  C17  C16  113.18  3.000
 WU4  C27  C17  C16  109.41  3.000
 WU4  C18  C17  N1   108.51  3.000
 WU4  C27  C17  N1   105.99  3.000
 WU4  C16  C17  N1   111.40  3.000
 WU4  H24  C18  C19  108.90  3.000
 WU4  H24  C18  C17  105.70  3.000
 WU4  C19  C18  C17  106.41  3.000
 WU4  H24  C18  C1   105.30  3.000
 WU4  C19  C18  C1   114.36  3.000
 WU4  C17  C18  C1   115.70  3.000
 WU4  H26  C19  H25  106.28  3.000
 WU4  H26  C19  C20  108.84  3.000
 WU4  H25  C19  C20  107.05  3.000
 WU4  H26  C19  C18  112.17  3.000
 WU4  H25  C19  C18  110.78  3.000
 WU4  C20  C19  C18  111.46  3.000
 WU4  C26  C20  C21  112.40  3.000
 WU4  C21  C20  C19  109.60  3.000
 WU4  C26  C20  C19  107.23  3.000
 WU4  C21  C20  N2   111.52  3.000
 WU4  C26  C20  N2   109.34  3.000
 WU4  C19  C20  N2   106.49  3.000
 WU4  H28  C21  H27  106.57  3.000
 WU4  H28  C21  C22  111.39  3.000
 WU4  H27  C21  C22  108.88  3.000
 WU4  H28  C21  C20  109.01  3.000
 WU4  H27  C21  C20  107.64  3.000
 WU4  C22  C21  C20  113.08  3.000
 WU4  H30  C22  H29  106.61  3.000
 WU4  H30  C22  C23  110.21  3.000
 WU4  H29  C22  C23  110.23  3.000
 WU4  H30  C22  C21  109.84  3.000
 WU4  H29  C22  C21  110.55  3.000
 WU4  C23  C22  C21  109.38  3.000
 WU4  H32  C23  H31  106.87  3.000
 WU4  H32  C23  C24  108.53  3.000
 WU4  H31  C23  C24  108.40  3.000
 WU4  H32  C23  C22  109.49  3.000
 WU4  H31  C23  C22  110.87  3.000
 WU4  C24  C23  C22  112.50  3.000
 WU4  H33  C24  C25  107.90  3.000
 WU4  H33  C24  C23  108.27  3.000
 WU4  C25  C24  C23  108.71  3.000
 WU4  H33  C24  N2   110.83  3.000
 WU4  C23  C24  N2   110.75  3.000
 WU4  C25  C24  N2   110.30  3.000
 WU4  H36  C25  H35  108.10  3.000
 WU4  H36  C25  H34  108.09  3.000
 WU4  H35  C25  H34  107.08  3.000
 WU4  H36  C25  C24  110.33  3.000
 WU4  H35  C25  C24  113.33  3.000
 WU4  H34  C25  C24  109.73  3.000
 WU4  C20  C26  O    126.18  3.000
 WU4  O    C26  N1   124.12  3.000
 WU4  C20  C26  N1   109.69  3.000
 WU4  H38  C27  H37  106.96  3.000
 WU4  H38  C27  C17  109.15  3.000
 WU4  H37  C27  C17  106.66  3.000
 WU4  H38  C27  N2   111.46  3.000
 WU4  H37  C27  N2   111.13  3.000
 WU4  C17  C27  N2   111.27  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
 WU4  CONST_01  C4   C5   C6   C7    180.00   0.0  0
 WU4  CONST_02  C15  C5   C6   C7      0.00   0.0  0
 WU4  CONST_03  C15  C9   C8   C7      0.00   0.0  0
 WU4  CONST_04  C5   C6   C7   C8      0.00   0.0  0
 WU4  CONST_05  C5   C15  C9   C8      0.00   0.0  0
 WU4  CONST_06  N    C15  C9   C8    180.00   0.0  0
 WU4  CONST_07  C6   C7   C8   C9      0.00   0.0  0
 WU4  CONST_08  C6   C5   C15  C9      0.00   0.0  0
 WU4  CONST_09  C4   C5   C15  C9    180.00   0.0  0
 WU4  CONST_10  C3   N    C15  C9    180.00   0.0  0
 WU4  CONST_11  N    C3   C4   C5      0.00   0.0  0
 WU4  CONST_12  C3   N    C15  C5      0.00   0.0  0
 WU4  CONST_13  C3   C4   C5   C6    180.00   0.0  0
 WU4  CONST_14  N    C15  C5   C6    180.00   0.0  0
 WU4  CONST_15  N    C15  C5   C4      0.00   0.0  0
 WU4  CONST_16  C15  N    C3   C4      0.00   0.0  0
 WU4  CONST_17  C15  C5   C4   C3      0.00   0.0  0
 WU4  CONST_18  C10  C9   C8   C7    180.00   0.0  0
 WU4  CONST_19  C10  C9   C15  C5    180.00   0.0  0
 WU4  CONST_20  C10  C9   C15  N       0.00   0.0  0
 WU4  CONST_21  H5   C6   C7   C8    180.00   0.0  0
 WU4  CONST_22  H2   C7   C8   C9    180.00   0.0  0
 WU4  CONST_23  H9   N    C15  C9      0.00   0.0  0
 WU4  CONST_24  H3   C8   C7   C6    180.00   0.0  0
 WU4  Var_01    C17  C16  C4   C5   -169.55  30.0  1
 WU4  Var_02    C18  C1   C3   C4     19.18  30.0  1
 WU4  Var_03    C24  N2   C27  C17   130.91  30.0  1
 WU4  Var_04    C20  C26  N1   C17    -5.48  30.0  2
 WU4  Var_05    C23  C22  C21  C20    53.52  30.0  1
 WU4  Var_06    C24  C23  C22  C21   -55.08  30.0  1
 WU4  Var_07    C11  C10  C9   C8   -108.61  30.0  2
 WU4  Var_08    H10  C    C1   C3   -176.82  30.0  3
 WU4  Var_09    H6   C2   C1   C3    177.99  30.0  3
 WU4  Var_10    C12  C11  C10  C9   -117.66  30.0  1
 WU4  Var_11    C14  C12  C11  C10   178.67   0.0  2
 WU4  Var_12    H19  C14  C12  C11   121.40  30.0  3
 WU4  Var_13    H16  C13  C12  C11   120.07  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
 WU4  chir_01  C17  C27  C18  C16  negativ
 WU4  chir_02  C18  C19  C1   C17  positiv
 WU4  chir_03  C20  C21  N2   C19  positiv
 WU4  chir_04  C24  N2   C23  C25  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
 WU4  plan-1  N1   0.020
 WU4  plan-1  O    0.020
 WU4  plan-1  C20  0.020
 WU4  plan-1  C26  0.020
 WU4  plan-2  C7   0.020
 WU4  plan-2  C8   0.020
 WU4  plan-2  C9   0.020
 WU4  plan-2  C1   0.020
 WU4  plan-2  C5   0.020
 WU4  plan-2  C6   0.020
 WU4  plan-2  C4   0.020
 WU4  plan-2  C3   0.020
 WU4  plan-2  N    0.020
 WU4  plan-2  C10  0.020
 WU4  plan-2  C15  0.020
 WU4  plan-2  C16  0.020
 WU4  plan-2  H2   0.020
 WU4  plan-2  H3   0.020
 WU4  plan-2  H5   0.020
 WU4  plan-2  H9   0.020
 WU4  plan-3  C10  0.020
 WU4  plan-3  C11  0.020
 WU4  plan-3  C12  0.020
 WU4  plan-3  C13  0.020
 WU4  plan-3  C14  0.020
 WU4  plan-3  H15  0.020

