# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 20:37:27 2022
#   Inital geometry file: a 155 line input string
#   Ligand name: N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[C@H](O)[C@H](COc3c2)Cc4ccccn4
#
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
 VRJ  VRJ  N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide  ligand  62  35  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VRJ
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
 VRJ  O5   O  OS    0  -0.641   1.5817  -13.4983  20.9520
 VRJ  O4   O  OS    0  -0.643   2.5864  -15.5430  19.9375
 VRJ  C4   C  CR16  0  -0.309   4.0127   -9.2603  17.3334
 VRJ  C3   C  CR16  0  -0.289   4.1663   -8.2847  18.3009
 VRJ  O3   O  O     0  -0.408   3.6112  -12.8886  18.6672
 VRJ  C2   C  CR6   0  -0.006   3.2653   -8.1496  19.3523
 VRJ  O2   O  OH1   0  -0.661   4.4296   -7.5197  21.2948
 VRJ  C1   C  CR6   0   0.401   2.1920   -9.0383  19.4230
 VRJ  O1   O  O2    0  -0.476   1.2509   -8.9750  20.3839
 VRJ  C10  C  CR16  0  -0.329   1.8038   -3.6534  20.8345
 VRJ  C11  C  CR16  0  -0.152   2.2876   -2.4073  20.4764
 VRJ  C12  C  CR16  0  -0.326   2.6085   -2.1710  19.1467
 VRJ  C13  C  CR16  0  -0.081   2.4248   -3.2032  18.2421
 VRJ  C14  C  CR16  0  -0.410   2.0241  -10.0218  18.4496
 VRJ  C15  C  CR6   0   0.053   2.9311  -10.1395  17.4066
 VRJ  C16  C  CR6   0   0.128   2.7128  -11.1424  16.3419
 VRJ  C17  C  CR16  0  -0.460   2.6788  -10.7065  15.0215
 VRJ  C18  C  CR6   0   0.565   2.4123  -11.6070  14.0096
 VRJ  C19  C  CR6   0  -0.105   2.4745  -12.4962  16.6100
 VRJ  C20  C  CR16  0  -0.228   2.1942  -13.3763  15.5685
 VRJ  C21  C  CR16  0  -0.414   2.1636  -12.9421  14.2540
 VRJ  C22  C  C     0   0.512   2.6240  -13.0474  17.9883
 VRJ  C23  C  CT    0  -0.320  -0.0967  -15.3446  19.9431
 VRJ  C24  C  CH3   0  -0.645  -1.1914  -14.2875  19.8507
 VRJ  C25  C  CH3   0  -0.647  -0.1609  -16.0591  21.2956
 VRJ  C26  C  CH3   0  -0.640  -0.1681  -16.3537  18.8033
 VRJ  C5   C  CH1   0   0.022   3.4441   -7.0723  20.3855
 VRJ  C6   C  CH1   0  -0.374   2.1090   -6.8041  21.0825
 VRJ  C7   C  CH2   0  -0.187   1.5205   -8.1383  21.5027
 VRJ  C8   C  CH2   0  -0.503   1.1381   -6.0006  20.2062
 VRJ  C9   C  CR6   0   0.252   1.6535   -4.6329  19.8535
 VRJ  N1   N  N     0  -0.419   1.9616   -4.4027  18.5793
 VRJ  N2   N  NC1   0  -0.814   1.5506  -13.7915  18.4062
 VRJ  S1   S  S     0   1.400   1.5407  -14.5340  19.9329
 VRJ  H2   H  HCR6  0   0.258   5.0010   -7.5964  18.2369
 VRJ  H3   H  HOH1  0   0.450   4.6226   -6.7969  21.9026
 VRJ  H4   H  HCR6  0   0.264   1.5389   -3.8685  21.8622
 VRJ  H5   H  HCR6  0   0.270   2.4098   -1.6310  21.2206
 VRJ  H6   H  HCR6  0   0.267   2.9887   -1.2137  18.8175
 VRJ  H7   H  HCR6  0   0.259   2.6615   -3.0584  17.1934
 VRJ  H8   H  HCR6  0   0.262   1.1610  -10.6750  18.5093
 VRJ  H9   H  HCR6  0   0.285   2.8335   -9.6612  14.7861
 VRJ  H10  H  HCR6  0   0.286   2.0215  -14.4249  15.7758
 VRJ  H11  H  HCR6  0   0.290   1.9560  -13.6277  13.4436
 VRJ  H12  H  HCH3  0   0.260  -1.1183  -13.5569  20.6541
 VRJ  H13  H  HCH3  0   0.251  -1.2031  -13.7591  18.8971
 VRJ  H14  H  HCH3  0   0.268  -2.1531  -14.7922  19.9448
 VRJ  H15  H  HCH3  0   0.258  -0.0982  -15.3644  22.1323
 VRJ  H16  H  HCH3  0   0.268  -1.1240  -16.5659  21.3559
 VRJ  H17  H  HCH3  0   0.259   0.6174  -16.8140  21.4013
 VRJ  H18  H  HCH3  0   0.259   0.6296  -17.0919  18.8648
 VRJ  H19  H  HCH3  0   0.266  -1.1179  -16.8833  18.8820
 VRJ  H20  H  HCH3  0   0.252  -0.1394  -15.8890  17.8181
 VRJ  H21  H  HCH1  0   0.235   3.7844   -6.1599  19.8787
 VRJ  H22  H  HCH1  0   0.271   2.2996   -6.2323  21.9975
 VRJ  H23  H  HCH2  0   0.251   0.5672   -8.0090  22.0149
 VRJ  H24  H  HCH2  0   0.242   2.2061   -8.6509  22.1855
 VRJ  H25  H  HCH2  0   0.262   0.1939   -5.9014  20.7494
 VRJ  H26  H  HCH2  0   0.257   0.9140   -6.5284  19.2776
 VRJ  H27  H  HNC1  0   0.456   0.6904  -13.7650  17.8728
 VRJ  F1   F  F     0  -0.304   2.3797  -11.1592  12.7506
 VRJ  H1   H  HCR6  0   0.254   4.7286   -9.3460  16.5263

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
 VRJ  F1   C18  single    1.337  0.020  1.337
 VRJ  C18  C21  aromatic  1.380  0.020  1.380
 VRJ  C18  C17  aromatic  1.381  0.020  1.381
 VRJ  C21  C20  aromatic  1.385  0.020  1.385
 VRJ  C17  C16  aromatic  1.391  0.020  1.391
 VRJ  C20  C19  aromatic  1.392  0.020  1.392
 VRJ  C16  C19  aromatic  1.401  0.020  1.401
 VRJ  C16  C15  single    1.479  0.020  1.479
 VRJ  C19  C22  single    1.492  0.020  1.492
 VRJ  C4   C15  aromatic  1.396  0.020  1.396
 VRJ  C4   C3   aromatic  1.383  0.020  1.383
 VRJ  C15  C14  aromatic  1.387  0.020  1.387
 VRJ  C22  N2   single    1.371  0.020  1.371
 VRJ  C22  O3   double    1.209  0.020  1.209
 VRJ  C13  N1   aromatic  1.329  0.020  1.329
 VRJ  C13  C12  aromatic  1.385  0.020  1.385
 VRJ  C3   C2   aromatic  1.391  0.020  1.391
 VRJ  N2   S1   single    1.698  0.020  1.698
 VRJ  N1   C9   aromatic  1.331  0.020  1.331
 VRJ  C14  C1   aromatic  1.394  0.020  1.394
 VRJ  C12  C11  aromatic  1.388  0.020  1.388
 VRJ  C26  C23  single    1.524  0.020  1.524
 VRJ  C2   C1   aromatic  1.395  0.020  1.395
 VRJ  C2   C5   single    1.503  0.020  1.503
 VRJ  C1   O1   single    1.346  0.020  1.346
 VRJ  C24  C23  single    1.525  0.020  1.525
 VRJ  C9   C8   single    1.504  0.020  1.504
 VRJ  C9   C10  aromatic  1.394  0.020  1.394
 VRJ  O4   S1   double    1.453  0.020  1.453
 VRJ  S1   C23  single    1.827  0.020  1.827
 VRJ  S1   O5   double    1.454  0.020  1.454
 VRJ  C23  C25  single    1.531  0.020  1.531
 VRJ  C11  C10  aromatic  1.384  0.020  1.384
 VRJ  C8   C6   single    1.535  0.020  1.535
 VRJ  C5   C6   single    1.530  0.020  1.530
 VRJ  C5   O2   single    1.413  0.020  1.413
 VRJ  O1   C7   single    1.423  0.020  1.423
 VRJ  C6   C7   single    1.518  0.020  1.518
 VRJ  C4   H1   single    0.930  0.020  1.080
 VRJ  C3   H2   single    0.930  0.020  1.080
 VRJ  O2   H3   single    0.850  0.020  0.980
 VRJ  C10  H4   single    0.930  0.020  1.080
 VRJ  C11  H5   single    0.930  0.020  1.080
 VRJ  C12  H6   single    0.930  0.020  1.080
 VRJ  C13  H7   single    0.930  0.020  1.080
 VRJ  C14  H8   single    0.930  0.020  1.080
 VRJ  C17  H9   single    0.930  0.020  1.080
 VRJ  C20  H10  single    0.930  0.020  1.080
 VRJ  C21  H11  single    0.930  0.020  1.080
 VRJ  C24  H12  single    0.970  0.020  1.090
 VRJ  C24  H13  single    0.970  0.020  1.090
 VRJ  C24  H14  single    0.970  0.020  1.090
 VRJ  C25  H15  single    0.970  0.020  1.090
 VRJ  C25  H16  single    0.970  0.020  1.090
 VRJ  C25  H17  single    0.970  0.020  1.090
 VRJ  C26  H18  single    0.970  0.020  1.090
 VRJ  C26  H19  single    0.970  0.020  1.090
 VRJ  C26  H20  single    0.970  0.020  1.090
 VRJ  C5   H21  single    0.970  0.020  1.090
 VRJ  C6   H22  single    0.970  0.020  1.090
 VRJ  C7   H23  single    0.970  0.020  1.090
 VRJ  C7   H24  single    0.970  0.020  1.090
 VRJ  C8   H25  single    0.970  0.020  1.090
 VRJ  C8   H26  single    0.970  0.020  1.090
 VRJ  N2   H27  single    0.860  0.020  1.020

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
 VRJ  H1   C4   C15  120.12  3.000
 VRJ  H1   C4   C3   120.29  3.000
 VRJ  C15  C4   C3   119.59  3.000
 VRJ  H2   C3   C2   118.80  3.000
 VRJ  H2   C3   C4   119.50  3.000
 VRJ  C2   C3   C4   121.70  3.000
 VRJ  C5   C2   C1   120.87  3.000
 VRJ  C5   C2   C3   120.79  3.000
 VRJ  C1   C2   C3   118.33  3.000
 VRJ  H3   O2   C5   107.93  3.000
 VRJ  C14  C1   O1   116.58  3.000
 VRJ  O1   C1   C2   122.95  3.000
 VRJ  C14  C1   C2   120.44  3.000
 VRJ  C7   O1   C1   117.15  3.000
 VRJ  H4   C10  C9   120.12  3.000
 VRJ  H4   C10  C11  120.66  3.000
 VRJ  C9   C10  C11  119.22  3.000
 VRJ  H5   C11  C12  120.69  3.000
 VRJ  H5   C11  C10  120.49  3.000
 VRJ  C12  C11  C10  118.82  3.000
 VRJ  H6   C12  C13  120.51  3.000
 VRJ  H6   C12  C11  121.58  3.000
 VRJ  C13  C12  C11  117.92  3.000
 VRJ  H7   C13  N1   116.22  3.000
 VRJ  H7   C13  C12  120.20  3.000
 VRJ  N1   C13  C12  123.58  3.000
 VRJ  H8   C14  C15  120.72  3.000
 VRJ  H8   C14  C1   118.85  3.000
 VRJ  C15  C14  C1   120.41  3.000
 VRJ  C16  C15  C14  120.15  3.000
 VRJ  C14  C15  C4   119.51  3.000
 VRJ  C16  C15  C4   120.25  3.000
 VRJ  C19  C16  C17  118.72  3.000
 VRJ  C19  C16  C15  122.88  3.000
 VRJ  C17  C16  C15  118.33  3.000
 VRJ  H9   C17  C18  119.87  3.000
 VRJ  H9   C17  C16  120.37  3.000
 VRJ  C18  C17  C16  119.74  3.000
 VRJ  F1   C18  C21  119.11  3.000
 VRJ  C21  C18  C17  122.42  3.000
 VRJ  F1   C18  C17  118.46  3.000
 VRJ  C22  C19  C20  118.54  3.000
 VRJ  C22  C19  C16  121.13  3.000
 VRJ  C20  C19  C16  120.15  3.000
 VRJ  H10  C20  C21  118.81  3.000
 VRJ  H10  C20  C19  120.08  3.000
 VRJ  C21  C20  C19  121.09  3.000
 VRJ  H11  C21  C20  121.11  3.000
 VRJ  H11  C21  C18  121.01  3.000
 VRJ  C20  C21  C18  117.88  3.000
 VRJ  N2   C22  C19  113.80  3.000
 VRJ  N2   C22  O3   122.64  3.000
 VRJ  C19  C22  O3   123.52  3.000
 VRJ  S1   C23  C26  109.37  3.000
 VRJ  S1   C23  C25  104.45  3.000
 VRJ  C26  C23  C25  110.47  3.000
 VRJ  C25  C23  C24  110.30  3.000
 VRJ  S1   C23  C24  109.60  3.000
 VRJ  C26  C23  C24  112.34  3.000
 VRJ  H14  C24  H13  106.88  3.000
 VRJ  H14  C24  H12  107.84  3.000
 VRJ  H13  C24  H12  108.72  3.000
 VRJ  H14  C24  C23  107.89  3.000
 VRJ  H13  C24  C23  113.38  3.000
 VRJ  H12  C24  C23  111.87  3.000
 VRJ  H17  C25  H16  107.68  3.000
 VRJ  H17  C25  H15  109.04  3.000
 VRJ  H16  C25  H15  107.75  3.000
 VRJ  H17  C25  C23  112.28  3.000
 VRJ  H16  C25  C23  107.64  3.000
 VRJ  H15  C25  C23  112.24  3.000
 VRJ  H20  C26  H19  107.18  3.000
 VRJ  H20  C26  H18  108.72  3.000
 VRJ  H19  C26  H18  107.75  3.000
 VRJ  H20  C26  C23  113.12  3.000
 VRJ  H19  C26  C23  107.97  3.000
 VRJ  H18  C26  C23  111.87  3.000
 VRJ  H21  C5   C6   109.58  3.000
 VRJ  H21  C5   O2   110.12  3.000
 VRJ  C6   C5   O2   111.77  3.000
 VRJ  H21  C5   C2   108.37  3.000
 VRJ  O2   C5   C2   107.35  3.000
 VRJ  C6   C5   C2   109.57  3.000
 VRJ  H22  C6   C8   108.27  3.000
 VRJ  H22  C6   C7   107.16  3.000
 VRJ  C8   C6   C7   111.90  3.000
 VRJ  H22  C6   C5   108.67  3.000
 VRJ  C7   C6   C5   108.09  3.000
 VRJ  C8   C6   C5   112.56  3.000
 VRJ  H24  C7   H23  108.07  3.000
 VRJ  H24  C7   C6   109.97  3.000
 VRJ  H23  C7   C6   111.41  3.000
 VRJ  H24  C7   O1   109.49  3.000
 VRJ  H23  C7   O1   105.88  3.000
 VRJ  C6   C7   O1   111.88  3.000
 VRJ  H26  C8   H25  106.81  3.000
 VRJ  H26  C8   C9   108.11  3.000
 VRJ  H25  C8   C9   109.26  3.000
 VRJ  H26  C8   C6   111.25  3.000
 VRJ  H25  C8   C6   108.06  3.000
 VRJ  C9   C8   C6   113.16  3.000
 VRJ  N1   C9   C8   117.47  3.000
 VRJ  C8   C9   C10  120.73  3.000
 VRJ  N1   C9   C10  121.81  3.000
 VRJ  C9   N1   C13  118.66  3.000
 VRJ  H27  N2   S1   118.70  3.000
 VRJ  H27  N2   C22  119.35  3.000
 VRJ  S1   N2   C22  121.06  3.000
 VRJ  N2   S1   C23  101.79  3.000
 VRJ  C23  S1   O4   109.69  3.000
 VRJ  N2   S1   O4   107.60  3.000
 VRJ  C23  S1   O5   109.72  3.000
 VRJ  O4   S1   O5   118.18  3.000
 VRJ  N2   S1   O5   108.58  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
 VRJ  CONST_03  C1   C14  C15  C4     0.00   0.0  0
 VRJ  CONST_04  C1   C2   C3   C4     0.00   0.0  0
 VRJ  CONST_05  C16  C15  C4   C3   180.00   0.0  0
 VRJ  CONST_06  C14  C15  C4   C3     0.00   0.0  0
 VRJ  CONST_07  C14  C1   C2   C3     0.00   0.0  0
 VRJ  CONST_08  C15  C4   C3   C2     0.00   0.0  0
 VRJ  CONST_09  C15  C14  C1   C2     0.00   0.0  0
 VRJ  CONST_10  C16  C15  C14  C1   180.00   0.0  0
 VRJ  CONST_11  C13  N1   C9   C10    0.00   0.0  0
 VRJ  CONST_12  C13  C12  C11  C10    0.00   0.0  0
 VRJ  CONST_13  N1   C13  C12  C11    0.00   0.0  0
 VRJ  CONST_14  N1   C9   C10  C11    0.00   0.0  0
 VRJ  CONST_15  C9   N1   C13  C12    0.00   0.0  0
 VRJ  CONST_16  C9   C10  C11  C12    0.00   0.0  0
 VRJ  CONST_19  C18  C17  C16  C15  180.00   0.0  0
 VRJ  CONST_20  C20  C19  C16  C15  180.00   0.0  0
 VRJ  CONST_21  C21  C18  C17  C16    0.00   0.0  0
 VRJ  CONST_22  C21  C20  C19  C16    0.00   0.0  0
 VRJ  CONST_23  C20  C21  C18  C17    0.00   0.0  0
 VRJ  CONST_24  C20  C19  C16  C17    0.00   0.0  0
 VRJ  CONST_25  C19  C20  C21  C18    0.00   0.0  0
 VRJ  CONST_26  C19  C16  C17  C18    0.00   0.0  0
 VRJ  CONST_27  C8   C9   C10  C11  180.00   0.0  0
 VRJ  CONST_28  C8   C9   N1   C13  180.00   0.0  0
 VRJ  CONST_29  C22  C19  C16  C15    0.00   0.0  0
 VRJ  CONST_30  F1   C18  C17  C16  180.00   0.0  0
 VRJ  CONST_31  C22  C19  C16  C17  180.00   0.0  0
 VRJ  CONST_32  F1   C18  C21  C20  180.00   0.0  0
 VRJ  CONST_33  C22  C19  C20  C21  180.00   0.0  0
 VRJ  CONST_34  H8   C14  C15  C4   180.00   0.0  0
 VRJ  CONST_35  H1   C4   C3   C2   180.00   0.0  0
 VRJ  CONST_36  H2   C3   C2   C1   180.00   0.0  0
 VRJ  CONST_37  H6   C12  C11  C10  180.00   0.0  0
 VRJ  CONST_38  H7   C13  C12  C11  180.00   0.0  0
 VRJ  CONST_39  H4   C10  C11  C12  180.00   0.0  0
 VRJ  CONST_40  H5   C11  C12  C13  180.00   0.0  0
 VRJ  CONST_41  H9   C17  C16  C15    0.00   0.0  0
 VRJ  CONST_42  H10  C20  C19  C16  180.00   0.0  0
 VRJ  CONST_43  H11  C21  C18  C17  180.00   0.0  0
 VRJ  CONST_44  S1   N2   C22  C19  180.00   0.0  0
 VRJ  CONST_45  H27  N2   C22  C19    0.00   0.0  0
 VRJ  CONST_46  S1   N2   C22  O3     0.00   0.0  0
 VRJ  Var_01    C6   C7   O1   C1    43.65  30.0  1
 VRJ  Var_02    C6   C8   C9   C10  -67.46  30.0  2
 VRJ  Var_03    C20  C19  C22  O3   123.47  30.0  2
 VRJ  Var_04    C22  N2   S1   O5    63.72  30.0  1
 VRJ  Var_05    C26  C23  S1   O5   175.68  30.0  3
 VRJ  Var_06    H18  C26  C23  C24  178.77  30.0  3
 VRJ  Var_07    H15  C25  C23  C24  -55.98  30.0  3
 VRJ  Var_08    H12  C24  C23  C25   57.69  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
 VRJ  chir_01  C5  C2  C6  O2  negativ
 VRJ  chir_02  C6  C8  C5  C7  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
 VRJ  plan-1  C10  0.020
 VRJ  plan-1  C11  0.020
 VRJ  plan-1  C12  0.020
 VRJ  plan-1  C13  0.020
 VRJ  plan-1  C8   0.020
 VRJ  plan-1  C9   0.020
 VRJ  plan-1  N1   0.020
 VRJ  plan-1  H4   0.020
 VRJ  plan-1  H5   0.020
 VRJ  plan-1  H6   0.020
 VRJ  plan-1  H7   0.020
 VRJ  plan-2  C15  0.020
 VRJ  plan-2  C16  0.020
 VRJ  plan-2  C17  0.020
 VRJ  plan-2  C18  0.020
 VRJ  plan-2  C19  0.020
 VRJ  plan-2  C20  0.020
 VRJ  plan-2  C21  0.020
 VRJ  plan-2  C22  0.020
 VRJ  plan-2  H9   0.020
 VRJ  plan-2  H10  0.020
 VRJ  plan-2  H11  0.020
 VRJ  plan-2  F1   0.020
 VRJ  plan-3  C4   0.020
 VRJ  plan-3  C3   0.020
 VRJ  plan-3  C2   0.020
 VRJ  plan-3  C1   0.020
 VRJ  plan-3  O1   0.020
 VRJ  plan-3  C14  0.020
 VRJ  plan-3  C15  0.020
 VRJ  plan-3  C16  0.020
 VRJ  plan-3  C5   0.020
 VRJ  plan-3  H2   0.020
 VRJ  plan-3  H8   0.020
 VRJ  plan-3  H1   0.020
 VRJ  plan-4  O3   0.020
 VRJ  plan-4  C19  0.020
 VRJ  plan-4  C22  0.020
 VRJ  plan-4  N2   0.020
 VRJ  plan-4  S1   0.020
 VRJ  plan-4  H27  0.020

