# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 04:30:38 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@@H]3CCCN(C)C3)c4ccc(OC)c(OC)c4
#
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
 2LN  2LN  1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one  ligand  70  34  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2LN
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
 2LN  O4   O  O     0  -0.488  -3.1339   3.7937  -0.0379
 2LN  C2   C  C     0   0.574  -2.0842   4.4155  -0.1014
 2LN  C1   C  CH2   0  -0.595  -1.8550   5.4658  -1.1707
 2LN  C    C  CH3   0  -0.650  -3.0678   5.6809  -2.0588
 2LN  N    N  NT    0  -0.452  -1.0879   4.2045   0.7976
 2LN  C7   C  CH2   0  -0.401  -1.2344   3.1098   1.7421
 2LN  C6   C  CR6   0   0.090  -0.8345   1.7892   1.1405
 2LN  C8   C  CR16  0  -0.405  -1.7549   0.7584   0.9955
 2LN  C9   C  CR6   0   0.124  -1.3796  -0.4667   0.4558
 2LN  C19  C  CR6   0   0.093  -2.3697  -1.5468   0.2792
 2LN  C24  C  CR16  0  -0.461  -2.0081  -2.8862   0.4810
 2LN  C23  C  CR6   0   0.336  -2.9215  -3.9102   0.3064
 2LN  O2   O  O2    0  -0.465  -2.6572  -5.2163   0.4931
 2LN  C25  C  CH3   0  -0.439  -1.3508  -5.5845   0.8851
 2LN  C22  C  CR6   0   0.300  -4.2440  -3.6093  -0.0834
 2LN  O3   O  O2    0  -0.462  -5.0628  -4.6659  -0.2340
 2LN  C26  C  CH3   0  -0.437  -6.4031  -4.4178  -0.6074
 2LN  C21  C  CR16  0  -0.371  -4.6019  -2.2865  -0.2796
 2LN  C20  C  CR16  0  -0.327  -3.6725  -1.2650  -0.0992
 2LN  C10  C  CR16  0  -0.480  -0.0530  -0.6525   0.0592
 2LN  C11  C  CR6   0   0.350   0.8760   0.3740   0.1808
 2LN  C5   C  CR6   0   0.221   0.4776   1.6027   0.7267
 2LN  O    O  O2    0  -0.483   1.4127   2.5818   0.8555
 2LN  C4   C  CH2   0  -0.181   1.2288   3.7465   0.0585
 2LN  C3   C  CH2   0  -0.355   0.2546   4.7366   0.6767
 2LN  O1   O  O2    0  -0.466   2.1587   0.2938  -0.2059
 2LN  C12  C  CH2   0  -0.165   2.6683  -0.9449  -0.6696
 2LN  C13  C  CH1   0  -0.293   4.1405  -0.7695  -0.9837
 2LN  C18  C  CH2   0  -0.250   4.9385  -0.3296   0.2410
 2LN  N1   N  NT    0  -0.411   6.3435  -0.1702  -0.0788
 2LN  C17  C  CH3   0  -0.518   7.0810   0.3621   1.0435
 2LN  C16  C  CH2   0  -0.275   6.9277  -1.4093  -0.5561
 2LN  C15  C  CH2   0  -0.440   6.2102  -1.9121  -1.7989
 2LN  C14  C  CH2   0  -0.432   4.7192  -2.0715  -1.5327
 2LN  H1   H  HCH2  0   0.268  -1.5653   6.4097  -0.7013
 2LN  H2   H  HCH2  0   0.263  -0.9974   5.1698  -1.7825
 2LN  H3   H  HCH3  0   0.232  -2.8387   6.4270  -2.8190
 2LN  H4   H  HCH3  0   0.227  -3.3626   4.7659  -2.5708
 2LN  H5   H  HCH3  0   0.227  -3.9255   6.0401  -1.4913
 2LN  H6   H  HCH2  0   0.272  -0.6094   3.3374   2.6088
 2LN  H7   H  HCH2  0   0.275  -2.2619   3.0639   2.0962
 2LN  H8   H  HCR6  0   0.244  -2.7733   0.9179   1.3269
 2LN  H9   H  HCR6  0   0.277  -1.0003  -3.1126   0.8039
 2LN  H10  H  HCH3  0   0.227  -0.6051  -5.3077   0.1348
 2LN  H11  H  HCH3  0   0.229  -1.0701  -5.1370   1.8422
 2LN  H12  H  HCH3  0   0.261  -1.3539  -6.6664   0.9916
 2LN  H13  H  HCH3  0   0.260  -6.8945  -5.3863  -0.6587
 2LN  H14  H  HCH3  0   0.228  -6.9223  -3.7963   0.1268
 2LN  H15  H  HCH3  0   0.228  -6.4713  -3.9360  -1.5865
 2LN  H16  H  HCR6  0   0.283  -5.6049  -2.0240  -0.5865
 2LN  H17  H  HCR6  0   0.249  -3.9795  -0.2442  -0.2862
 2LN  H18  H  HCR6  0   0.276   0.2355  -1.5946  -0.3883
 2LN  H19  H  HCH2  0   0.251   2.2084   4.2196  -0.0232
 2LN  H20  H  HCH2  0   0.224   0.9029   3.4710  -0.9503
 2LN  H21  H  HCH2  0   0.278   0.2579   5.6441   0.0764
 2LN  H22  H  HCH2  0   0.266   0.6056   5.0215   1.6716
 2LN  H23  H  HCH2  0   0.217   2.5287  -1.7223   0.0930
 2LN  H24  H  HCH2  0   0.234   2.1342  -1.2662  -1.5717
 2LN  H25  H  HCH1  0   0.233   4.2423   0.0027  -1.7555
 2LN  H26  H  HCH2  0   0.239   4.5611   0.6247   0.6145
 2LN  H27  H  HCH2  0   0.177   4.7893  -1.0725   1.0495
 2LN  H29  H  HCH3  0   0.189   7.0922  -0.3101   1.9166
 2LN  H30  H  HCH3  0   0.231   8.1174   0.5478   0.7567
 2LN  H31  H  HCH3  0   0.230   6.6469   1.3115   1.3606
 2LN  H32  H  HCH2  0   0.232   7.9832  -1.2336  -0.7792
 2LN  H33  H  HCH2  0   0.181   6.8951  -2.1927   0.2237
 2LN  H34  H  HCH2  0   0.218   6.3644  -1.2021  -2.6167
 2LN  H35  H  HCH2  0   0.233   6.6482  -2.8624  -2.1106
 2LN  H36  H  HCH2  0   0.214   4.5650  -2.8727  -0.8001
 2LN  H37  H  HCH2  0   0.237   4.1945  -2.3702  -2.4438

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
 2LN  C25  O2   single    1.413  0.020  1.413
 2LN  O2   C23  single    1.346  0.020  1.346
 2LN  O3   C26  single    1.413  0.020  1.413
 2LN  O3   C22  single    1.345  0.020  1.345
 2LN  C23  C22  aromatic  1.411  0.020  1.411
 2LN  C23  C24  aromatic  1.383  0.020  1.383
 2LN  C22  C21  aromatic  1.384  0.020  1.384
 2LN  C24  C19  aromatic  1.402  0.020  1.402
 2LN  C    C1   single    1.518  0.020  1.518
 2LN  C21  C20  aromatic  1.393  0.020  1.393
 2LN  C1   C2   single    1.516  0.020  1.516
 2LN  C19  C20  aromatic  1.386  0.020  1.386
 2LN  C19  C9   single    1.476  0.020  1.476
 2LN  C8   C9   aromatic  1.390  0.020  1.390
 2LN  C8   C6   aromatic  1.389  0.020  1.389
 2LN  C2   O4   double    1.222  0.020  1.222
 2LN  C2   N    single    1.358  0.020  1.358
 2LN  C9   C10  aromatic  1.397  0.020  1.397
 2LN  C7   C6   single    1.505  0.020  1.505
 2LN  C7   N    single    1.453  0.020  1.453
 2LN  C6   C5   aromatic  1.388  0.020  1.388
 2LN  N    C3   single    1.449  0.020  1.449
 2LN  C10  C11  aromatic  1.390  0.020  1.390
 2LN  C5   C11  aromatic  1.402  0.020  1.402
 2LN  C5   O    single    1.360  0.020  1.360
 2LN  C3   C4   single    1.520  0.020  1.520
 2LN  C11  O1   single    1.342  0.020  1.342
 2LN  O    C4   single    1.423  0.020  1.423
 2LN  O1   C12  single    1.417  0.020  1.417
 2LN  C12  C13  single    1.516  0.020  1.516
 2LN  C13  C14  single    1.527  0.020  1.527
 2LN  C13  C18  single    1.526  0.020  1.526
 2LN  C14  C15  single    1.523  0.020  1.523
 2LN  C18  N1   single    1.450  0.020  1.450
 2LN  C15  C16  single    1.521  0.020  1.521
 2LN  N1   C17  single    1.445  0.020  1.445
 2LN  N1   C16  single    1.451  0.020  1.451
 2LN  C1   H1   single    0.970  0.020  1.090
 2LN  C1   H2   single    0.970  0.020  1.090
 2LN  C    H3   single    0.970  0.020  1.090
 2LN  C    H4   single    0.970  0.020  1.090
 2LN  C    H5   single    0.970  0.020  1.090
 2LN  C7   H6   single    0.970  0.020  1.090
 2LN  C7   H7   single    0.970  0.020  1.090
 2LN  C8   H8   single    0.930  0.020  1.080
 2LN  C24  H9   single    0.930  0.020  1.080
 2LN  C25  H10  single    0.970  0.020  1.090
 2LN  C25  H11  single    0.970  0.020  1.090
 2LN  C25  H12  single    0.970  0.020  1.090
 2LN  C26  H13  single    0.970  0.020  1.090
 2LN  C26  H14  single    0.970  0.020  1.090
 2LN  C26  H15  single    0.970  0.020  1.090
 2LN  C21  H16  single    0.930  0.020  1.080
 2LN  C20  H17  single    0.930  0.020  1.080
 2LN  C10  H18  single    0.930  0.020  1.080
 2LN  C4   H19  single    0.970  0.020  1.090
 2LN  C4   H20  single    0.970  0.020  1.090
 2LN  C3   H21  single    0.970  0.020  1.090
 2LN  C3   H22  single    0.970  0.020  1.090
 2LN  C12  H23  single    0.970  0.020  1.090
 2LN  C12  H24  single    0.970  0.020  1.090
 2LN  C13  H25  single    0.970  0.020  1.090
 2LN  C18  H26  single    0.970  0.020  1.090
 2LN  C18  H27  single    0.970  0.020  1.090
 2LN  C17  H29  single    0.970  0.020  1.090
 2LN  C17  H30  single    0.970  0.020  1.090
 2LN  C17  H31  single    0.970  0.020  1.090
 2LN  C16  H32  single    0.970  0.020  1.090
 2LN  C16  H33  single    0.970  0.020  1.090
 2LN  C15  H34  single    0.970  0.020  1.090
 2LN  C15  H35  single    0.970  0.020  1.090
 2LN  C14  H36  single    0.970  0.020  1.090
 2LN  C14  H37  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
 2LN  N    C2   C1   117.61  3.000
 2LN  N    C2   O4   121.11  3.000
 2LN  C1   C2   O4   121.27  3.000
 2LN  H2   C1   H1   105.43  3.000
 2LN  H2   C1   C    109.72  3.000
 2LN  H1   C1   C    109.90  3.000
 2LN  H2   C1   C2   108.98  3.000
 2LN  H1   C1   C2   109.59  3.000
 2LN  C    C1   C2   112.94  3.000
 2LN  H5   C    H4   107.99  3.000
 2LN  H5   C    H3   107.65  3.000
 2LN  H4   C    H3   107.71  3.000
 2LN  H5   C    C1   111.77  3.000
 2LN  H4   C    C1   111.85  3.000
 2LN  H3   C    C1   109.70  3.000
 2LN  C3   N    C7   115.09  3.000
 2LN  C3   N    C2   124.56  3.000
 2LN  C7   N    C2   118.24  3.000
 2LN  H7   C7   H6   106.91  3.000
 2LN  H7   C7   C6   110.13  3.000
 2LN  H6   C7   C6   110.36  3.000
 2LN  H7   C7   N    109.78  3.000
 2LN  H6   C7   N    107.52  3.000
 2LN  C6   C7   N    111.98  3.000
 2LN  C5   C6   C8   119.69  3.000
 2LN  C5   C6   C7   119.21  3.000
 2LN  C8   C6   C7   121.10  3.000
 2LN  H8   C8   C9   120.16  3.000
 2LN  H8   C8   C6   118.81  3.000
 2LN  C9   C8   C6   121.02  3.000
 2LN  C10  C9   C19  120.38  3.000
 2LN  C10  C9   C8   118.93  3.000
 2LN  C19  C9   C8   120.68  3.000
 2LN  C20  C19  C24  118.44  3.000
 2LN  C20  C19  C9   120.97  3.000
 2LN  C24  C19  C9   120.59  3.000
 2LN  H9   C24  C23  119.86  3.000
 2LN  H9   C24  C19  118.88  3.000
 2LN  C23  C24  C19  121.25  3.000
 2LN  C22  C23  O2   115.42  3.000
 2LN  C22  C23  C24  119.73  3.000
 2LN  O2   C23  C24  124.84  3.000
 2LN  C25  O2   C23  118.23  3.000
 2LN  H12  C25  H11  108.81  3.000
 2LN  H12  C25  H10  108.72  3.000
 2LN  H11  C25  H10  108.78  3.000
 2LN  H12  C25  O2   106.49  3.000
 2LN  H11  C25  O2   111.95  3.000
 2LN  H10  C25  O2   111.98  3.000
 2LN  C21  C22  O3   125.26  3.000
 2LN  C21  C22  C23  119.02  3.000
 2LN  O3   C22  C23  115.72  3.000
 2LN  C26  O3   C22  117.97  3.000
 2LN  H15  C26  H14  108.74  3.000
 2LN  H15  C26  H13  108.79  3.000
 2LN  H14  C26  H13  108.87  3.000
 2LN  H15  C26  O3   111.91  3.000
 2LN  H14  C26  O3   111.88  3.000
 2LN  H13  C26  O3   106.54  3.000
 2LN  H16  C21  C20  118.53  3.000
 2LN  H16  C21  C22  120.80  3.000
 2LN  C20  C21  C22  120.66  3.000
 2LN  H17  C20  C21  118.69  3.000
 2LN  H17  C20  C19  120.38  3.000
 2LN  C21  C20  C19  120.90  3.000
 2LN  H18  C10  C11  120.07  3.000
 2LN  H18  C10  C9   119.10  3.000
 2LN  C11  C10  C9   120.78  3.000
 2LN  O1   C11  C5   115.85  3.000
 2LN  O1   C11  C10  124.72  3.000
 2LN  C5   C11  C10  119.42  3.000
 2LN  O    C5   C11  118.18  3.000
 2LN  O    C5   C6   121.66  3.000
 2LN  C11  C5   C6   120.15  3.000
 2LN  C4   O    C5   116.57  3.000
 2LN  H20  C4   H19  107.89  3.000
 2LN  H20  C4   C3   110.34  3.000
 2LN  H19  C4   C3   108.87  3.000
 2LN  H20  C4   O    110.39  3.000
 2LN  H19  C4   O    106.31  3.000
 2LN  C3   C4   O    112.83  3.000
 2LN  H22  C3   H21  106.49  3.000
 2LN  H22  C3   C4   109.52  3.000
 2LN  H21  C3   C4   108.47  3.000
 2LN  H22  C3   N    108.50  3.000
 2LN  H21  C3   N    110.80  3.000
 2LN  C4   C3   N    112.86  3.000
 2LN  C12  O1   C11  119.35  3.000
 2LN  H24  C12  H23  107.58  3.000
 2LN  H24  C12  C13  109.67  3.000
 2LN  H23  C12  C13  110.45  3.000
 2LN  H24  C12  O1   110.49  3.000
 2LN  H23  C12  O1   110.24  3.000
 2LN  C13  C12  O1   108.41  3.000
 2LN  H25  C13  C14  108.19  3.000
 2LN  H25  C13  C18  108.25  3.000
 2LN  C14  C13  C18  109.64  3.000
 2LN  H25  C13  C12  108.51  3.000
 2LN  C18  C13  C12  112.02  3.000
 2LN  C14  C13  C12  110.12  3.000
 2LN  H27  C18  H26  106.84  3.000
 2LN  H27  C18  N1   111.42  3.000
 2LN  H26  C18  N1   108.32  3.000
 2LN  H27  C18  C13  108.77  3.000
 2LN  H26  C18  C13  110.22  3.000
 2LN  N1   C18  C13  111.18  3.000
 2LN  C16  N1   C17  111.39  3.000
 2LN  C16  N1   C18  111.65  3.000
 2LN  C17  N1   C18  111.34  3.000
 2LN  H31  C17  H30  107.83  3.000
 2LN  H31  C17  H29  107.74  3.000
 2LN  H30  C17  H29  107.60  3.000
 2LN  H31  C17  N1   110.08  3.000
 2LN  H30  C17  N1   110.08  3.000
 2LN  H29  C17  N1   113.33  3.000
 2LN  H33  C16  H32  106.64  3.000
 2LN  H33  C16  C15  109.16  3.000
 2LN  H32  C16  C15  109.99  3.000
 2LN  H33  C16  N1   111.18  3.000
 2LN  H32  C16  N1   108.59  3.000
 2LN  C15  C16  N1   111.18  3.000
 2LN  H35  C15  H34  107.15  3.000
 2LN  H35  C15  C14  110.58  3.000
 2LN  H34  C15  C14  109.67  3.000
 2LN  H35  C15  C16  109.38  3.000
 2LN  H34  C15  C16  109.26  3.000
 2LN  C14  C15  C16  110.72  3.000
 2LN  H37  C14  H36  106.84  3.000
 2LN  H37  C14  C15  110.67  3.000
 2LN  H36  C14  C15  109.33  3.000
 2LN  H37  C14  C13  110.54  3.000
 2LN  H36  C14  C13  109.24  3.000
 2LN  C15  C14  C13  110.16  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
 2LN  CONST_01  C19  C9   C8   C6    180.00   0.0  0
 2LN  CONST_02  C10  C9   C8   C6      0.00   0.0  0
 2LN  CONST_05  C11  C10  C9   C8      0.00   0.0  0
 2LN  CONST_06  C23  C24  C19  C9    180.00   0.0  0
 2LN  CONST_07  C21  C20  C19  C9    180.00   0.0  0
 2LN  CONST_08  C5   C11  C10  C9      0.00   0.0  0
 2LN  CONST_09  C22  C23  C24  C19     0.00   0.0  0
 2LN  CONST_10  C22  C21  C20  C19     0.00   0.0  0
 2LN  CONST_11  C11  C10  C9   C19   180.00   0.0  0
 2LN  CONST_12  C21  C22  C23  C24     0.00   0.0  0
 2LN  CONST_13  C21  C20  C19  C24     0.00   0.0  0
 2LN  CONST_15  C20  C21  C22  C23     0.00   0.0  0
 2LN  CONST_16  C20  C19  C24  C23     0.00   0.0  0
 2LN  CONST_18  O1   C11  C10  C9    180.00   0.0  0
 2LN  CONST_19  O2   C23  C24  C19   180.00   0.0  0
 2LN  CONST_20  O3   C22  C23  C24   180.00   0.0  0
 2LN  CONST_21  C21  C22  C23  O2    180.00   0.0  0
 2LN  CONST_22  C20  C21  C22  O3    180.00   0.0  0
 2LN  CONST_23  H18  C10  C9   C8    180.00   0.0  0
 2LN  CONST_24  H9   C24  C19  C9      0.00   0.0  0
 2LN  CONST_25  H17  C20  C19  C9      0.00   0.0  0
 2LN  CONST_26  H16  C21  C20  C19   180.00   0.0  0
 2LN  CONST_27  H8   C8   C9   C19     0.00   0.0  0
 2LN  Var_01    C16  C15  C14  C13    53.77  30.0  1
 2LN  Var_02    C16  N1   C18  C13   -60.03  30.0  1
 2LN  Var_03    C15  C16  N1   C18    58.98  30.0  1
 2LN  Var_04    C14  C15  C16  N1    -55.80  30.0  1
 2LN  Var_05    C22  C23  O2   C25  -179.97  30.0  2
 2LN  Var_06    C21  C22  O3   C26    -0.76  30.0  2
 2LN  Var_07    C13  C12  O1   C11  -177.73  30.0  3
 2LN  Var_08    H29  C17  N1   C18    63.92  30.0  3
 2LN  Var_09    N    C2   C1   C    -176.12  30.0  3
 2LN  Var_10    H10  C25  O2   C23   -61.96  30.0  3
 2LN  Var_11    H13  C26  O3   C22  -179.07  30.0  3
 2LN  Var_12    H3   C    C1   C2   -178.75  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
 2LN  chir_01  C13  C12  C14  C18  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
 2LN  plan-1  C9   0.020
 2LN  plan-1  C19  0.020
 2LN  plan-1  C24  0.020
 2LN  plan-1  C23  0.020
 2LN  plan-1  O2   0.020
 2LN  plan-1  C22  0.020
 2LN  plan-1  O3   0.020
 2LN  plan-1  C21  0.020
 2LN  plan-1  C20  0.020
 2LN  plan-1  H9   0.020
 2LN  plan-1  H16  0.020
 2LN  plan-1  H17  0.020
 2LN  plan-2  C7   0.020
 2LN  plan-2  C6   0.020
 2LN  plan-2  C8   0.020
 2LN  plan-2  C9   0.020
 2LN  plan-2  C19  0.020
 2LN  plan-2  C10  0.020
 2LN  plan-2  C11  0.020
 2LN  plan-2  C5   0.020
 2LN  plan-2  O    0.020
 2LN  plan-2  O1   0.020
 2LN  plan-2  H8   0.020
 2LN  plan-2  H18  0.020
 2LN  plan-3  O4   0.020
 2LN  plan-3  C2   0.020
 2LN  plan-3  C1   0.020
 2LN  plan-3  N    0.020
 2LN  plan-3  C7   0.020
 2LN  plan-3  C3   0.020

