# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 13:11:46 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)[C@H]1CCN(CC1)c2cccc3n(ccc23)c4ccnc(N[C@@H]5CC[C@@H](O)CC5)n4
#
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
 1J2  1J2  trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol  ligand  64  33  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1J2
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
 1J2  N1   N  N     0  -0.477   -4.6670  -1.9619   0.5303
 1J2  C2   C  CR6   0   0.618   -4.1642  -0.8391   0.0111
 1J2  N3   N  N     0  -0.512   -2.8588  -0.5612  -0.1179
 1J2  C4   C  CR6   0   0.561   -1.9984  -1.4608   0.3049
 1J2  C5   C  CR16  0  -0.453   -2.4106  -2.6719   0.8720
 1J2  C6   C  CR16  0  -0.015   -3.7761  -2.8507   0.9462
 1J2  N7   N  NR5   0  -0.646   -0.6485  -1.1605   0.1662
 1J2  C8   C  CR15  0  -0.399    1.5668  -1.5102   0.0950
 1J2  C9   C  CR15  0  -0.016    0.3622  -2.1071   0.2303
 1J2  C10  C  CR56  0  -0.017    1.3273  -0.1043  -0.0495
 1J2  C11  C  CR56  0   0.354   -0.0660   0.0895  -0.0259
 1J2  C12  C  CR16  0  -0.303   -0.6317   1.3557  -0.1900
 1J2  C13  C  CR16  0  -0.264    0.2416   2.4084  -0.3803
 1J2  C14  C  CR16  0  -0.369    1.6310   2.2389  -0.3894
 1J2  C15  C  CR6   0   0.271    2.2021   0.9855  -0.2158
 1J2  N16  N  NT    0  -0.505    3.5844   0.7544  -0.2226
 1J2  N17  N  NH1   0  -0.669   -5.0143   0.0939  -0.4478
 1J2  C18  C  CH1   0  -0.041   -6.4544   0.0386  -0.3132
 1J2  C19  C  CH2   0  -0.460   -7.0984   0.8987  -1.3961
 1J2  C20  C  CH2   0  -0.463   -8.6190   0.8794  -1.2882
 1J2  C21  C  CH1   0   0.086   -9.0790   1.3229   0.0917
 1J2  C22  C  CH2   0  -0.484   -8.4460   0.4492   1.1691
 1J2  C23  C  CH2   0  -0.442   -6.9246   0.4797   1.0739
 1J2  O24  O  OH1   0  -0.679  -10.4909   1.2701   0.1191
 1J2  C25  C  CH2   0  -0.313    4.4172   1.7696  -0.8367
 1J2  C26  C  CH2   0  -0.424    5.8014   1.2089  -1.1348
 1J2  C27  C  CH1   0  -0.461    6.4292   0.6740   0.1481
 1J2  C28  C  CH2   0  -0.443    5.5145  -0.3398   0.8221
 1J2  C29  C  CH2   0  -0.310    4.1466   0.2887   1.0399
 1J2  S30  S  S     0   1.214    8.0443  -0.0250  -0.2409
 1J2  O31  O  OS    0  -0.687    7.8510  -1.2559  -1.0118
 1J2  O32  O  OS    0  -0.687    8.8637   1.0316  -0.8393
 1J2  C33  C  CH3   0  -0.792    8.7529  -0.4496   1.3359
 1J2  H1   H  HCR6  0   0.281   -1.7352  -3.4173   1.2606
 1J2  H2   H  HCR6  0   0.272   -4.1737  -3.7625   1.3782
 1J2  H3   H  HCR5  0   0.259    2.5160  -2.0203   0.0728
 1J2  H4   H  HCR5  0   0.300    0.1345  -3.1544   0.3320
 1J2  H5   H  HCR6  0   0.274   -1.6979   1.5076  -0.1904
 1J2  H6   H  HCR6  0   0.252   -0.1604   3.4039  -0.5189
 1J2  H7   H  HCR6  0   0.262    2.2564   3.1115  -0.5221
 1J2  H8   H  HNH1  0   0.390   -4.5990   0.9567  -0.7630
 1J2  H9   H  HCH1  0   0.237   -6.7626  -0.9991  -0.4688
 1J2  H10  H  HCH2  0   0.224   -6.7406   1.9305  -1.2986
 1J2  H11  H  HCH2  0   0.249   -6.7879   0.5481  -2.3825
 1J2  H12  H  HCH2  0   0.241   -9.0499   1.5292  -2.0538
 1J2  H13  H  HCH2  0   0.221   -8.9907  -0.1327  -1.4825
 1J2  H14  H  HCH1  0   0.186   -8.7327   2.3571   0.2492
 1J2  H15  H  HCH2  0   0.237   -8.7641   0.7842   2.1607
 1J2  H16  H  HCH2  0   0.220   -8.8034  -0.5801   1.0509
 1J2  H17  H  HCH2  0   0.242   -6.4858  -0.1673   1.8361
 1J2  H18  H  HCH2  0   0.218   -6.5570   1.4933   1.2676
 1J2  H19  H  HOH1  0   0.446  -10.7855   1.5623   0.9875
 1J2  H20  H  HCH2  0   0.263    3.9606   2.0862  -1.7750
 1J2  H21  H  HCH2  0   0.217    4.5146   2.6654  -0.2035
 1J2  H22  H  HCH2  0   0.249    5.7098   0.4076  -1.8717
 1J2  H23  H  HCH2  0   0.266    6.4161   1.9983  -1.5673
 1J2  H24  H  HCH1  0   0.307    6.6358   1.5037   0.8330
 1J2  H25  H  HCH2  0   0.253    5.4145  -1.2322   0.2008
 1J2  H26  H  HCH2  0   0.264    5.9115  -0.6482   1.7909
 1J2  H27  H  HCH2  0   0.228    4.2376   1.1209   1.7550
 1J2  H28  H  HCH2  0   0.268    3.4840  -0.4450   1.4944
 1J2  H29  H  HCH3  0   0.293    8.1855  -1.2532   1.7978
 1J2  H30  H  HCH3  0   0.315    9.7722  -0.7828   1.1449
 1J2  H31  H  HCH3  0   0.295    8.7639   0.4290   1.9766

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
 1J2  O32  S30  double    1.465  0.020  1.465
 1J2  C25  C26  single    1.523  0.020  1.523
 1J2  C25  N16  single    1.450  0.020  1.450
 1J2  C26  C27  single    1.525  0.020  1.525
 1J2  C14  C13  aromatic  1.400  0.020  1.400
 1J2  C14  C15  aromatic  1.388  0.020  1.388
 1J2  C13  C12  aromatic  1.381  0.020  1.381
 1J2  O24  C21  single    1.413  0.020  1.413
 1J2  C22  C21  single    1.525  0.020  1.525
 1J2  C22  C23  single    1.525  0.020  1.525
 1J2  C27  S30  single    1.802  0.020  1.802
 1J2  C27  C28  single    1.523  0.020  1.523
 1J2  S30  O31  double    1.465  0.020  1.465
 1J2  S30  C33  single    1.780  0.020  1.780
 1J2  N16  C15  single    1.402  0.020  1.402
 1J2  N16  C29  single    1.458  0.020  1.458
 1J2  C15  C10  aromatic  1.407  0.020  1.407
 1J2  C21  C20  single    1.521  0.020  1.521
 1J2  C12  C11  aromatic  1.397  0.020  1.397
 1J2  C23  C18  single    1.530  0.020  1.530
 1J2  C29  C28  single    1.521  0.020  1.521
 1J2  C20  C19  single    1.525  0.020  1.525
 1J2  C10  C11  aromatic  1.407  0.020  1.407
 1J2  C10  C8   aromatic  1.433  0.020  1.433
 1J2  C11  N7   aromatic  1.392  0.020  1.392
 1J2  C18  C19  single    1.526  0.020  1.526
 1J2  C18  N17  single    1.447  0.020  1.447
 1J2  C8   C9   aromatic  1.351  0.020  1.351
 1J2  N7   C4   single    1.390  0.020  1.390
 1J2  N7   C9   aromatic  1.386  0.020  1.386
 1J2  N17  C2   single    1.343  0.020  1.343
 1J2  N3   C4   aromatic  1.315  0.020  1.315
 1J2  N3   C2   aromatic  1.341  0.020  1.341
 1J2  C4   C5   aromatic  1.399  0.020  1.399
 1J2  C2   N1   aromatic  1.335  0.020  1.335
 1J2  N1   C6   aromatic  1.325  0.020  1.325
 1J2  C5   C6   aromatic  1.379  0.020  1.379
 1J2  C5   H1   single    0.930  0.020  1.080
 1J2  C6   H2   single    0.930  0.020  1.080
 1J2  C8   H3   single    0.930  0.020  1.080
 1J2  C9   H4   single    0.930  0.020  1.080
 1J2  C12  H5   single    0.930  0.020  1.080
 1J2  C13  H6   single    0.930  0.020  1.080
 1J2  C14  H7   single    0.930  0.020  1.080
 1J2  N17  H8   single    0.860  0.020  1.020
 1J2  C18  H9   single    0.970  0.020  1.090
 1J2  C19  H10  single    0.970  0.020  1.090
 1J2  C19  H11  single    0.970  0.020  1.090
 1J2  C20  H12  single    0.970  0.020  1.090
 1J2  C20  H13  single    0.970  0.020  1.090
 1J2  C21  H14  single    0.970  0.020  1.090
 1J2  C22  H15  single    0.970  0.020  1.090
 1J2  C22  H16  single    0.970  0.020  1.090
 1J2  C23  H17  single    0.970  0.020  1.090
 1J2  C23  H18  single    0.970  0.020  1.090
 1J2  O24  H19  single    0.850  0.020  0.980
 1J2  C25  H20  single    0.970  0.020  1.090
 1J2  C25  H21  single    0.970  0.020  1.090
 1J2  C26  H22  single    0.970  0.020  1.090
 1J2  C26  H23  single    0.970  0.020  1.090
 1J2  C27  H24  single    0.970  0.020  1.090
 1J2  C28  H25  single    0.970  0.020  1.090
 1J2  C28  H26  single    0.970  0.020  1.090
 1J2  C29  H27  single    0.970  0.020  1.090
 1J2  C29  H28  single    0.970  0.020  1.090
 1J2  C33  H29  single    0.970  0.020  1.090
 1J2  C33  H30  single    0.970  0.020  1.090
 1J2  C33  H31  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
 1J2  C6   N1   C2   115.65  3.000
 1J2  N17  C2   N3   116.07  3.000
 1J2  N3   C2   N1   125.33  3.000
 1J2  N17  C2   N1   118.60  3.000
 1J2  C4   N3   C2   117.67  3.000
 1J2  N7   C4   C5   120.90  3.000
 1J2  C5   C4   N3   121.99  3.000
 1J2  N7   C4   N3   117.11  3.000
 1J2  H1   C5   C6   120.74  3.000
 1J2  H1   C5   C4   124.05  3.000
 1J2  C6   C5   C4   115.19  3.000
 1J2  H2   C6   C5   119.57  3.000
 1J2  H2   C6   N1   116.26  3.000
 1J2  C5   C6   N1   124.17  3.000
 1J2  C11  N7   C9   108.32  3.000
 1J2  C9   N7   C4   123.78  3.000
 1J2  C11  N7   C4   127.89  3.000
 1J2  H3   C8   C10  127.54  3.000
 1J2  H3   C8   C9   125.32  3.000
 1J2  C10  C8   C9   107.12  3.000
 1J2  H4   C9   C8   128.88  3.000
 1J2  H4   C9   N7   120.96  3.000
 1J2  C8   C9   N7   110.11  3.000
 1J2  C15  C10  C11  120.72  3.000
 1J2  C11  C10  C8   107.39  3.000
 1J2  C15  C10  C8   131.88  3.000
 1J2  C12  C11  C10  121.61  3.000
 1J2  C10  C11  N7   107.04  3.000
 1J2  C12  C11  N7   131.35  3.000
 1J2  H5   C12  C13  121.23  3.000
 1J2  H5   C12  C11  121.94  3.000
 1J2  C13  C12  C11  116.82  3.000
 1J2  H6   C13  C14  118.63  3.000
 1J2  H6   C13  C12  118.93  3.000
 1J2  C14  C13  C12  122.44  3.000
 1J2  H7   C14  C15  120.39  3.000
 1J2  H7   C14  C13  118.49  3.000
 1J2  C15  C14  C13  121.12  3.000
 1J2  N16  C15  C14  123.64  3.000
 1J2  N16  C15  C10  119.07  3.000
 1J2  C14  C15  C10  117.27  3.000
 1J2  C29  N16  C25  111.65  3.000
 1J2  C29  N16  C15  115.39  3.000
 1J2  C25  N16  C15  116.95  3.000
 1J2  H8   N17  C18  118.14  3.000
 1J2  H8   N17  C2   116.14  3.000
 1J2  C18  N17  C2   124.85  3.000
 1J2  H9   C18  C23  108.42  3.000
 1J2  H9   C18  C19  108.36  3.000
 1J2  C23  C18  C19  110.57  3.000
 1J2  H9   C18  N17  107.66  3.000
 1J2  C19  C18  N17  109.42  3.000
 1J2  C23  C18  N17  112.28  3.000
 1J2  H11  C19  H10  106.84  3.000
 1J2  H11  C19  C20  110.09  3.000
 1J2  H10  C19  C20  109.34  3.000
 1J2  H11  C19  C18  109.89  3.000
 1J2  H10  C19  C18  109.25  3.000
 1J2  C20  C19  C18  111.32  3.000
 1J2  H13  C20  H12  106.94  3.000
 1J2  H13  C20  C21  109.13  3.000
 1J2  H12  C20  C21  110.06  3.000
 1J2  H13  C20  C19  109.73  3.000
 1J2  H12  C20  C19  109.64  3.000
 1J2  C21  C20  C19  111.24  3.000
 1J2  H14  C21  O24  110.27  3.000
 1J2  H14  C21  C22  107.84  3.000
 1J2  O24  C21  C22  112.31  3.000
 1J2  H14  C21  C20  107.96  3.000
 1J2  C22  C21  C20  110.39  3.000
 1J2  O24  C21  C20  107.99  3.000
 1J2  H16  C22  H15  106.89  3.000
 1J2  H16  C22  C23  109.72  3.000
 1J2  H15  C22  C23  109.91  3.000
 1J2  H16  C22  C21  109.06  3.000
 1J2  H15  C22  C21  110.14  3.000
 1J2  C23  C22  C21  111.02  3.000
 1J2  H18  C23  H17  106.86  3.000
 1J2  H18  C23  C22  110.02  3.000
 1J2  H17  C23  C22  110.22  3.000
 1J2  H18  C23  C18  108.90  3.000
 1J2  H17  C23  C18  109.80  3.000
 1J2  C22  C23  C18  110.95  3.000
 1J2  H19  O24  C21  108.18  3.000
 1J2  H21  C25  H20  107.19  3.000
 1J2  H21  C25  C26  109.37  3.000
 1J2  H20  C25  C26  108.61  3.000
 1J2  H21  C25  N16  112.14  3.000
 1J2  H20  C25  N16  109.11  3.000
 1J2  C26  C25  N16  110.32  3.000
 1J2  H23  C26  H22  108.11  3.000
 1J2  H23  C26  C27  110.83  3.000
 1J2  H22  C26  C27  110.16  3.000
 1J2  H23  C26  C25  108.88  3.000
 1J2  H22  C26  C25  109.02  3.000
 1J2  C27  C26  C25  109.79  3.000
 1J2  H24  C27  S30  105.05  3.000
 1J2  H24  C27  C28  109.93  3.000
 1J2  S30  C27  C28  112.07  3.000
 1J2  H24  C27  C26  109.75  3.000
 1J2  C28  C27  C26  111.01  3.000
 1J2  S30  C27  C26  108.87  3.000
 1J2  H26  C28  H25  107.90  3.000
 1J2  H26  C28  C29  108.47  3.000
 1J2  H25  C28  C29  109.68  3.000
 1J2  H26  C28  C27  111.26  3.000
 1J2  H25  C28  C27  110.32  3.000
 1J2  C29  C28  C27  109.18  3.000
 1J2  H28  C29  H27  106.78  3.000
 1J2  H28  C29  C28  109.19  3.000
 1J2  H27  C29  C28  109.33  3.000
 1J2  H28  C29  N16  110.01  3.000
 1J2  H27  C29  N16  110.66  3.000
 1J2  C28  C29  N16  110.78  3.000
 1J2  C33  S30  O32  108.13  3.000
 1J2  C33  S30  O31  108.55  3.000
 1J2  O32  S30  O31  117.70  3.000
 1J2  C33  S30  C27  104.96  3.000
 1J2  O31  S30  C27  108.73  3.000
 1J2  O32  S30  C27  108.04  3.000
 1J2  H31  C33  H30  109.94  3.000
 1J2  H31  C33  H29  110.63  3.000
 1J2  H30  C33  H29  109.70  3.000
 1J2  H31  C33  S30  109.46  3.000
 1J2  H30  C33  S30  106.87  3.000
 1J2  H29  C33  S30  110.18  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
 1J2  CONST_01  C4   N3   C2   N1      0.00   0.0  0
 1J2  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 1J2  CONST_03  N7   C4   N3   C2    180.00   0.0  0
 1J2  CONST_04  C5   C4   N3   C2      0.00   0.0  0
 1J2  CONST_05  C5   C6   N1   C2      0.00   0.0  0
 1J2  CONST_08  C6   C5   C4   N3      0.00   0.0  0
 1J2  CONST_09  C6   N1   C2   N3      0.00   0.0  0
 1J2  CONST_10  C12  C11  N7   C4      0.00   0.0  0
 1J2  CONST_11  C10  C11  N7   C4    180.00   0.0  0
 1J2  CONST_12  C8   C9   N7   C4    180.00   0.0  0
 1J2  CONST_15  N7   C4   C5   C6    180.00   0.0  0
 1J2  CONST_16  C13  C12  C11  N7    180.00   0.0  0
 1J2  CONST_17  C15  C10  C11  N7    180.00   0.0  0
 1J2  CONST_18  C8   C10  C11  N7      0.00   0.0  0
 1J2  CONST_19  C10  C8   C9   N7      0.00   0.0  0
 1J2  CONST_20  C14  C15  C10  C8    180.00   0.0  0
 1J2  CONST_21  C12  C11  C10  C8    180.00   0.0  0
 1J2  CONST_22  C11  N7   C9   C8      0.00   0.0  0
 1J2  CONST_23  C15  C10  C8   C9    180.00   0.0  0
 1J2  CONST_24  C11  C10  C8   C9      0.00   0.0  0
 1J2  CONST_25  C12  C11  N7   C9    180.00   0.0  0
 1J2  CONST_26  C10  C11  N7   C9      0.00   0.0  0
 1J2  CONST_27  C13  C14  C15  C10     0.00   0.0  0
 1J2  CONST_28  C13  C12  C11  C10     0.00   0.0  0
 1J2  CONST_29  C14  C13  C12  C11     0.00   0.0  0
 1J2  CONST_30  C14  C15  C10  C11     0.00   0.0  0
 1J2  CONST_31  C15  C14  C13  C12     0.00   0.0  0
 1J2  CONST_32  C15  C10  C11  C12     0.00   0.0  0
 1J2  CONST_33  N16  C15  C10  C8      0.00   0.0  0
 1J2  CONST_34  N16  C15  C10  C11   180.00   0.0  0
 1J2  CONST_35  N16  C15  C14  C13   180.00   0.0  0
 1J2  CONST_36  N17  C2   N3   C4    180.00   0.0  0
 1J2  CONST_37  N17  C2   N1   C6    180.00   0.0  0
 1J2  CONST_38  C18  N17  C2   N1      0.00   0.0  0
 1J2  CONST_39  C18  N17  C2   N3    180.00   0.0  0
 1J2  CONST_40  H1   C5   C6   N1    180.00   0.0  0
 1J2  CONST_41  H2   C6   N1   C2    180.00   0.0  0
 1J2  CONST_42  H4   C9   N7   C4      0.00   0.0  0
 1J2  CONST_43  H5   C12  C11  N7      0.00   0.0  0
 1J2  CONST_44  H3   C8   C9   N7    180.00   0.0  0
 1J2  CONST_45  H7   C14  C15  C10   180.00   0.0  0
 1J2  CONST_46  H6   C13  C12  C11   180.00   0.0  0
 1J2  CONST_47  H8   N17  C2   N1    180.00   0.0  0
 1J2  Var_01    C25  N16  C15  C10   159.40  30.0  1
 1J2  Var_02    C26  C25  N16  C15  -163.32  30.0  1
 1J2  Var_03    C28  C29  N16  C15   162.09  30.0  1
 1J2  Var_04    C27  C26  C25  N16   -56.81  30.0  1
 1J2  Var_05    C27  C28  C29  N16    57.02  30.0  1
 1J2  Var_06    C21  C22  C23  C18   -56.89  30.0  1
 1J2  Var_07    C21  C20  C19  C18    56.14  30.0  1
 1J2  Var_08    H29  C33  S30  C27    66.48  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
 1J2  chir_01  C18  C23  C19  N17  negativ
 1J2  chir_02  C21  O24  C22  C20  negativ
 1J2  chir_03  C27  C26  S30  C28  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
 1J2  plan-1  N1   0.020
 1J2  plan-1  C2   0.020
 1J2  plan-1  N3   0.020
 1J2  plan-1  C4   0.020
 1J2  plan-1  C5   0.020
 1J2  plan-1  C6   0.020
 1J2  plan-1  N7   0.020
 1J2  plan-1  N17  0.020
 1J2  plan-1  H1   0.020
 1J2  plan-1  H2   0.020
 1J2  plan-2  C2   0.020
 1J2  plan-2  N17  0.020
 1J2  plan-2  C18  0.020
 1J2  plan-2  H8   0.020
 1J2  plan-3  C4   0.020
 1J2  plan-3  N7   0.020
 1J2  plan-3  C8   0.020
 1J2  plan-3  C9   0.020
 1J2  plan-3  C10  0.020
 1J2  plan-3  C11  0.020
 1J2  plan-3  C12  0.020
 1J2  plan-3  C13  0.020
 1J2  plan-3  C14  0.020
 1J2  plan-3  C15  0.020
 1J2  plan-3  N16  0.020
 1J2  plan-3  H3   0.020
 1J2  plan-3  H4   0.020
 1J2  plan-3  H5   0.020
 1J2  plan-3  H6   0.020
 1J2  plan-3  H7   0.020

