# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 18:58:12 2021
#   Inital geometry file: a 151 line input string
#   Ligand name: N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(Oc2c(Cl)cc(NC(=O)CC3CCN(CC3)[S](C)(=O)=O)cc2Cl)cc1C(C)C
#
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
 Z7I  Z7I  N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide  ligand  63  34  .  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_Z7I
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
 Z7I  C1   C   CR6   0  -0.001  -24.2896  -10.9603  -23.9298
 Z7I  C2   C   CR6   0   0.487  -23.6283  -10.0263  -23.1016
 Z7I  N1   N   N     0  -0.451  -23.8622   -8.7387  -23.1265
 Z7I  C3   C   CR16  0  -0.143  -24.7769   -8.2501  -23.9660
 Z7I  C4   C   CR6   0   0.293  -25.4814   -9.0697  -24.8168
 Z7I  C5   C   CR16  0  -0.278  -25.2280  -10.4403  -24.7945
 Z7I  C6   C   CH1   0  -0.298  -23.9929  -12.4377  -23.8342
 Z7I  O1   O   O2    0  -0.491  -26.4370   -8.6315  -25.6983
 Z7I  C7   C   CR6   0   0.419  -26.5075   -7.3038  -25.9597
 Z7I  C8   C   CR6   0  -0.116  -27.4762   -6.5115  -25.3561
 Z7I  C9   C   CR16  0  -0.320  -27.5900   -5.1669  -25.6490
 Z7I  C10  C   CR6   0   0.383  -26.7116   -4.5721  -26.5557
 Z7I  C11  C   CR16  0  -0.289  -25.7289   -5.3486  -27.1694
 Z7I  C12  C   CR6   0  -0.099  -25.6436   -6.6946  -26.8598
 Z7I  CL1  CL  CL    0  -0.080  -28.5472   -7.2378  -24.2216
 Z7I  N2   N   NH1   0  -0.747  -26.8928   -3.2140  -26.8094
 Z7I  C13  C   CH3   0  -0.672  -24.3388  -13.2061  -25.1052
 Z7I  C14  C   CH3   0  -0.646  -24.7165  -13.0432  -22.6273
 Z7I  C15  C   C     0   0.538  -26.0561   -2.3514  -27.4500
 Z7I  O2   O   O     0  -0.460  -24.9851   -2.6832  -27.9238
 Z7I  C16  C   CH2   0  -0.569  -26.5446   -0.9236  -27.5150
 Z7I  C17  C   CH1   0  -0.257  -25.6470    0.0150  -26.7064
 Z7I  C18  C   CH2   0  -0.425  -25.7447   -0.2546  -25.2071
 Z7I  C19  C   CH2   0  -0.306  -24.9067    0.7267  -24.4031
 Z7I  N3   N   N     0  -0.578  -25.3031    2.0970  -24.7382
 Z7I  C20  C   CH2   0  -0.311  -25.1437    2.4154  -26.1589
 Z7I  C21  C   CH2   0  -0.416  -26.0032    1.4716  -26.9833
 Z7I  CL2  CL  CL    0  -0.078  -24.4409   -7.6603  -27.6263
 Z7I  S1   S   S     0   1.348  -24.9201    3.2778  -23.6489
 Z7I  C22  C   CH3   0  -0.805  -23.1473    3.4362  -23.6549
 Z7I  O3   O   OS    0  -0.669  -25.3247    2.8029  -22.3336
 Z7I  O4   O   OS    0  -0.669  -25.4852    4.5244  -24.1449
 Z7I  O5   O   O2    0  -0.471  -22.7122  -10.5087  -22.2534
 Z7I  C23  C   CH3   0  -0.413  -22.0166   -9.5886  -21.4283
 Z7I  H1   H   HCR6  0   0.277  -24.9277   -7.1765  -23.9421
 Z7I  H2   H   HCR6  0   0.280  -25.7743  -11.0894  -25.4672
 Z7I  H3   H   HCH1  0   0.245  -22.9178  -12.5483  -23.6685
 Z7I  H4   H   HCR6  0   0.304  -28.3546   -4.5754  -25.1623
 Z7I  H5   H   HCR6  0   0.311  -25.0405   -4.9238  -27.8803
 Z7I  H6   H   HNH1  0   0.423  -27.7314   -2.8141  -26.4169
 Z7I  H7   H   HCH3  0   0.243  -24.0017  -14.2388  -25.0119
 Z7I  H8   H   HCH3  0   0.223  -25.4143  -13.2358  -25.2885
 Z7I  H9   H   HCH3  0   0.236  -23.8574  -12.7761  -25.9845
 Z7I  H10  H   HCH3  0   0.235  -24.4280  -12.5579  -21.6954
 Z7I  H11  H   HCH3  0   0.222  -25.7983  -12.9469  -22.7374
 Z7I  H12  H   HCH3  0   0.231  -24.4826  -14.1052  -22.5360
 Z7I  H13  H   HCH2  0   0.283  -26.5270   -0.6257  -28.5667
 Z7I  H14  H   HCH2  0   0.258  -27.5804   -0.8287  -27.1781
 Z7I  H15  H   HCH1  0   0.243  -24.6097   -0.1426  -27.0244
 Z7I  H16  H   HCH2  0   0.234  -26.7891   -0.1803  -24.8881
 Z7I  H17  H   HCH2  0   0.252  -25.4041   -1.2637  -24.9634
 Z7I  H18  H   HCH2  0   0.275  -25.0595    0.5532  -23.3401
 Z7I  H19  H   HCH2  0   0.235  -23.8428    0.5671  -24.6218
 Z7I  H20  H   HCH2  0   0.234  -24.0931    2.3186  -26.4645
 Z7I  H21  H   HCH2  0   0.276  -25.4493    3.4434  -26.3382
 Z7I  H22  H   HCH2  0   0.251  -25.8584    1.7035  -28.0409
 Z7I  H23  H   HCH2  0   0.233  -27.0577    1.6487  -26.7519
 Z7I  H24  H   HCH3  0   0.310  -22.8777    4.2152  -22.9434
 Z7I  H25  H   HCH3  0   0.291  -22.6935    2.4942  -23.3547
 Z7I  H26  H   HCH3  0   0.290  -22.8085    3.7162  -24.6500
 Z7I  H27  H   HCH3  0   0.245  -21.3468  -10.1862  -20.8154
 Z7I  H28  H   HCH3  0   0.227  -21.4311   -8.8792  -22.0150
 Z7I  H29  H   HCH3  0   0.227  -22.6933   -9.0290  -20.7815

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
 Z7I  O2   C15  double    1.217  0.020  1.217
 Z7I  C16  C15  single    1.510  0.020  1.510
 Z7I  C16  C17  single    1.530  0.020  1.530
 Z7I  C21  C17  single    1.525  0.020  1.525
 Z7I  C21  C20  single    1.520  0.020  1.520
 Z7I  C15  N2   single    1.362  0.020  1.362
 Z7I  CL2  C12  single    1.722  0.020  1.722
 Z7I  C11  C12  aromatic  1.384  0.020  1.384
 Z7I  C11  C10  aromatic  1.395  0.020  1.395
 Z7I  C17  C18  single    1.526  0.020  1.526
 Z7I  N2   C10  single    1.393  0.020  1.393
 Z7I  C20  N3   single    1.465  0.020  1.465
 Z7I  C12  C7   aromatic  1.388  0.020  1.388
 Z7I  C10  C9   aromatic  1.396  0.020  1.396
 Z7I  C13  C6   single    1.525  0.020  1.525
 Z7I  C7   O1   single    1.355  0.020  1.355
 Z7I  C7   C8   aromatic  1.389  0.020  1.389
 Z7I  C18  C19  single    1.520  0.020  1.520
 Z7I  C9   C8   aromatic  1.381  0.020  1.381
 Z7I  N3   C19  single    1.465  0.020  1.465
 Z7I  N3   S1   single    1.651  0.020  1.651
 Z7I  O4   S1   double    1.456  0.020  1.456
 Z7I  O1   C4   single    1.372  0.020  1.372
 Z7I  C8   CL1  single    1.721  0.020  1.721
 Z7I  C5   C4   aromatic  1.394  0.020  1.394
 Z7I  C5   C1   aromatic  1.378  0.020  1.378
 Z7I  C4   C3   aromatic  1.376  0.020  1.376
 Z7I  C6   C1   single    1.510  0.020  1.510
 Z7I  C6   C14  single    1.532  0.020  1.532
 Z7I  S1   C22  single    1.780  0.020  1.780
 Z7I  S1   O3   double    1.456  0.020  1.456
 Z7I  C1   C2   aromatic  1.413  0.020  1.413
 Z7I  C3   N1   aromatic  1.334  0.020  1.334
 Z7I  C2   N1   aromatic  1.309  0.020  1.309
 Z7I  C2   O5   single    1.338  0.020  1.338
 Z7I  O5   C23  single    1.418  0.020  1.418
 Z7I  C3   H1   single    0.930  0.020  1.080
 Z7I  C5   H2   single    0.930  0.020  1.080
 Z7I  C6   H3   single    0.970  0.020  1.090
 Z7I  C9   H4   single    0.930  0.020  1.080
 Z7I  C11  H5   single    0.930  0.020  1.080
 Z7I  N2   H6   single    0.860  0.020  1.020
 Z7I  C13  H7   single    0.970  0.020  1.090
 Z7I  C13  H8   single    0.970  0.020  1.090
 Z7I  C13  H9   single    0.970  0.020  1.090
 Z7I  C14  H10  single    0.970  0.020  1.090
 Z7I  C14  H11  single    0.970  0.020  1.090
 Z7I  C14  H12  single    0.970  0.020  1.090
 Z7I  C16  H13  single    0.970  0.020  1.090
 Z7I  C16  H14  single    0.970  0.020  1.090
 Z7I  C17  H15  single    0.970  0.020  1.090
 Z7I  C18  H16  single    0.970  0.020  1.090
 Z7I  C18  H17  single    0.970  0.020  1.090
 Z7I  C19  H18  single    0.970  0.020  1.090
 Z7I  C19  H19  single    0.970  0.020  1.090
 Z7I  C20  H20  single    0.970  0.020  1.090
 Z7I  C20  H21  single    0.970  0.020  1.090
 Z7I  C21  H22  single    0.970  0.020  1.090
 Z7I  C21  H23  single    0.970  0.020  1.090
 Z7I  C22  H24  single    0.970  0.020  1.090
 Z7I  C22  H25  single    0.970  0.020  1.090
 Z7I  C22  H26  single    0.970  0.020  1.090
 Z7I  C23  H27  single    0.970  0.020  1.090
 Z7I  C23  H28  single    0.970  0.020  1.090
 Z7I  C23  H29  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
 Z7I  C6   C1   C5   122.87  3.000
 Z7I  C6   C1   C2   121.19  3.000
 Z7I  C5   C1   C2   115.93  3.000
 Z7I  O5   C2   N1   119.27  3.000
 Z7I  O5   C2   C1   116.98  3.000
 Z7I  N1   C2   C1   123.75  3.000
 Z7I  C3   N1   C2   119.65  3.000
 Z7I  H1   C3   C4   122.16  3.000
 Z7I  H1   C3   N1   116.36  3.000
 Z7I  C4   C3   N1   121.47  3.000
 Z7I  O1   C4   C5   116.81  3.000
 Z7I  C5   C4   C3   118.87  3.000
 Z7I  O1   C4   C3   124.32  3.000
 Z7I  H2   C5   C4   119.20  3.000
 Z7I  H2   C5   C1   120.48  3.000
 Z7I  C4   C5   C1   120.32  3.000
 Z7I  H3   C6   C14  107.76  3.000
 Z7I  H3   C6   C13  107.36  3.000
 Z7I  C14  C6   C13  110.50  3.000
 Z7I  H3   C6   C1   107.56  3.000
 Z7I  C14  C6   C1   110.11  3.000
 Z7I  C13  C6   C1   113.31  3.000
 Z7I  C7   O1   C4   118.24  3.000
 Z7I  C12  C7   C8   117.73  3.000
 Z7I  C8   C7   O1   120.74  3.000
 Z7I  C12  C7   O1   121.51  3.000
 Z7I  CL1  C8   C9   119.97  3.000
 Z7I  CL1  C8   C7   118.66  3.000
 Z7I  C9   C8   C7   121.37  3.000
 Z7I  H4   C9   C10  120.26  3.000
 Z7I  H4   C9   C8   119.67  3.000
 Z7I  C10  C9   C8   120.06  3.000
 Z7I  N2   C10  C11  123.65  3.000
 Z7I  N2   C10  C9   116.86  3.000
 Z7I  C11  C10  C9   119.48  3.000
 Z7I  H5   C11  C12  119.47  3.000
 Z7I  H5   C11  C10  121.42  3.000
 Z7I  C12  C11  C10  119.11  3.000
 Z7I  CL2  C12  C11  119.26  3.000
 Z7I  C11  C12  C7   122.24  3.000
 Z7I  CL2  C12  C7   118.49  3.000
 Z7I  H6   N2   C15  116.28  3.000
 Z7I  H6   N2   C10  115.07  3.000
 Z7I  C15  N2   C10  128.54  3.000
 Z7I  H9   C13  H8   108.07  3.000
 Z7I  H9   C13  H7   107.81  3.000
 Z7I  H8   C13  H7   107.06  3.000
 Z7I  H9   C13  C6   111.91  3.000
 Z7I  H8   C13  C6   112.16  3.000
 Z7I  H7   C13  C6   109.62  3.000
 Z7I  H12  C14  H11  107.86  3.000
 Z7I  H12  C14  H10  107.76  3.000
 Z7I  H11  C14  H10  108.02  3.000
 Z7I  H12  C14  C6   110.45  3.000
 Z7I  H11  C14  C6   110.72  3.000
 Z7I  H10  C14  C6   111.88  3.000
 Z7I  C16  C15  O2   121.70  3.000
 Z7I  C16  C15  N2   114.85  3.000
 Z7I  O2   C15  N2   123.44  3.000
 Z7I  H14  C16  H13  106.74  3.000
 Z7I  H14  C16  C17  109.86  3.000
 Z7I  H13  C16  C17  109.38  3.000
 Z7I  H14  C16  C15  112.04  3.000
 Z7I  H13  C16  C15  107.08  3.000
 Z7I  C17  C16  C15  111.56  3.000
 Z7I  H15  C17  C21  107.80  3.000
 Z7I  H15  C17  C18  108.66  3.000
 Z7I  C21  C17  C18  109.39  3.000
 Z7I  H15  C17  C16  108.28  3.000
 Z7I  C18  C17  C16  111.92  3.000
 Z7I  C21  C17  C16  110.68  3.000
 Z7I  H17  C18  H16  107.17  3.000
 Z7I  H17  C18  C19  107.84  3.000
 Z7I  H16  C18  C19  109.15  3.000
 Z7I  H17  C18  C17  111.24  3.000
 Z7I  H16  C18  C17  109.59  3.000
 Z7I  C19  C18  C17  111.73  3.000
 Z7I  H19  C19  H18  107.91  3.000
 Z7I  H19  C19  N3   110.64  3.000
 Z7I  H18  C19  N3   109.55  3.000
 Z7I  H19  C19  C18  109.57  3.000
 Z7I  H18  C19  C18  109.66  3.000
 Z7I  N3   C19  C18  109.48  3.000
 Z7I  S1   N3   C20  117.33  3.000
 Z7I  S1   N3   C19  117.07  3.000
 Z7I  C20  N3   C19  113.31  3.000
 Z7I  H21  C20  H20  107.84  3.000
 Z7I  H21  C20  C21  109.81  3.000
 Z7I  H20  C20  C21  109.59  3.000
 Z7I  H21  C20  N3   109.57  3.000
 Z7I  H20  C20  N3   110.78  3.000
 Z7I  C21  C20  N3   109.24  3.000
 Z7I  H23  C21  H22  107.35  3.000
 Z7I  H23  C21  C20  109.26  3.000
 Z7I  H22  C21  C20  108.57  3.000
 Z7I  H23  C21  C17  109.96  3.000
 Z7I  H22  C21  C17  110.34  3.000
 Z7I  C20  C21  C17  111.27  3.000
 Z7I  O4   S1   O3   118.64  3.000
 Z7I  O3   S1   C22  107.99  3.000
 Z7I  O4   S1   C22  108.02  3.000
 Z7I  O3   S1   N3   107.35  3.000
 Z7I  C22  S1   N3   107.01  3.000
 Z7I  O4   S1   N3   107.31  3.000
 Z7I  H26  C22  H25  110.20  3.000
 Z7I  H26  C22  H24  109.67  3.000
 Z7I  H25  C22  H24  109.62  3.000
 Z7I  H26  C22  S1   109.64  3.000
 Z7I  H25  C22  S1   109.72  3.000
 Z7I  H24  C22  S1   107.95  3.000
 Z7I  C23  O5   C2   118.07  3.000
 Z7I  H29  C23  H28  108.56  3.000
 Z7I  H29  C23  H27  109.28  3.000
 Z7I  H28  C23  H27  109.27  3.000
 Z7I  H29  C23  O5   111.94  3.000
 Z7I  H28  C23  O5   111.85  3.000
 Z7I  H27  C23  O5   105.88  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
 Z7I  CONST_01  C3   C4   C5   C1      0.00   0.0  0
 Z7I  CONST_02  C3   N1   C2   C1      0.00   0.0  0
 Z7I  CONST_03  C4   C5   C1   C2      0.00   0.0  0
 Z7I  CONST_04  C4   C3   N1   C2      0.00   0.0  0
 Z7I  CONST_05  C5   C4   C3   N1      0.00   0.0  0
 Z7I  CONST_06  C5   C1   C2   N1      0.00   0.0  0
 Z7I  CONST_07  C10  C11  C12  C7      0.00   0.0  0
 Z7I  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 Z7I  CONST_09  C11  C12  C7   C8      0.00   0.0  0
 Z7I  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 Z7I  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 Z7I  CONST_12  C12  C7   C8   C9      0.00   0.0  0
 Z7I  CONST_13  O1   C4   C5   C1    180.00   0.0  0
 Z7I  CONST_14  O1   C4   C3   N1    180.00   0.0  0
 Z7I  CONST_15  C6   C1   C2   N1    180.00   0.0  0
 Z7I  CONST_16  O5   C2   N1   C3    180.00   0.0  0
 Z7I  CONST_17  C6   C1   C5   C4    180.00   0.0  0
 Z7I  CONST_18  O5   C2   C1   C5    180.00   0.0  0
 Z7I  CONST_19  C11  C12  C7   O1    180.00   0.0  0
 Z7I  CONST_20  C9   C8   C7   O1    180.00   0.0  0
 Z7I  CONST_21  CL2  C12  C7   C8    180.00   0.0  0
 Z7I  CONST_22  N2   C10  C9   C8    180.00   0.0  0
 Z7I  CONST_23  CL2  C12  C11  C10   180.00   0.0  0
 Z7I  CONST_24  CL1  C8   C9   C10   180.00   0.0  0
 Z7I  CONST_25  N2   C10  C11  C12   180.00   0.0  0
 Z7I  CONST_26  CL1  C8   C7   C12   180.00   0.0  0
 Z7I  CONST_27  H2   C5   C1   C2    180.00   0.0  0
 Z7I  CONST_28  H1   C3   N1   C2    180.00   0.0  0
 Z7I  CONST_29  H5   C11  C12  C7    180.00   0.0  0
 Z7I  CONST_30  H4   C9   C8   C7    180.00   0.0  0
 Z7I  CONST_31  C15  N2   C10  C9    180.00   0.0  0
 Z7I  CONST_32  C15  N2   C10  C11     0.00   0.0  0
 Z7I  CONST_33  H6   N2   C10  C9      0.00   0.0  0
 Z7I  CONST_34  O2   C15  N2   C10     0.00   0.0  0
 Z7I  CONST_35  C16  C15  N2   C10   180.00   0.0  0
 Z7I  Var_01    N3   C20  C21  C17   -57.10  30.0  1
 Z7I  Var_02    N3   C19  C18  C17    55.51  30.0  1
 Z7I  Var_03    C20  N3   C19  C18   -59.10  30.0  1
 Z7I  Var_04    C21  C20  N3   C19    59.95  30.0  1
 Z7I  Var_05    C12  C7   O1   C4     80.50  30.0  2
 Z7I  Var_06    C13  C6   C1   C2   -156.97  30.0  2
 Z7I  Var_07    O4   S1   N3   C19  -176.24  30.0  3
 Z7I  Var_08    C17  C16  C15  N2    114.21  30.0  2
 Z7I  Var_09    H7   C13  C6   C1    173.82  30.0  3
 Z7I  Var_10    H10  C14  C6   C1    -58.30  30.0  3
 Z7I  Var_11    H27  C23  O5   C2    178.95  30.0  3
 Z7I  Var_12    H24  C22  S1   N3    179.78  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
 Z7I  chir_01  C17  C16  C21  C18  negativ

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
 Z7I  plan-1  C1   0.020
 Z7I  plan-1  C2   0.020
 Z7I  plan-1  N1   0.020
 Z7I  plan-1  C3   0.020
 Z7I  plan-1  C4   0.020
 Z7I  plan-1  C5   0.020
 Z7I  plan-1  C6   0.020
 Z7I  plan-1  O1   0.020
 Z7I  plan-1  O5   0.020
 Z7I  plan-1  H1   0.020
 Z7I  plan-1  H2   0.020
 Z7I  plan-2  O1   0.020
 Z7I  plan-2  C7   0.020
 Z7I  plan-2  C8   0.020
 Z7I  plan-2  C9   0.020
 Z7I  plan-2  C10  0.020
 Z7I  plan-2  C11  0.020
 Z7I  plan-2  C12  0.020
 Z7I  plan-2  CL1  0.020
 Z7I  plan-2  N2   0.020
 Z7I  plan-2  CL2  0.020
 Z7I  plan-2  H4   0.020
 Z7I  plan-2  H5   0.020
 Z7I  plan-3  C10  0.020
 Z7I  plan-3  N2   0.020
 Z7I  plan-3  C15  0.020
 Z7I  plan-3  O2   0.020
 Z7I  plan-3  C16  0.020
 Z7I  plan-3  H6   0.020

