# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 03:04:57 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)c1
#
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
 0UQ  0UQ  '(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide'  ligand  64  32  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0UQ
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
 0UQ  C1   C  CH2   0  -0.458   0.4547   0.9723   0.6937
 0UQ  C2   C  CH2   0  -0.285  -0.3438  -0.2994   0.4685
 0UQ  N1   N  NT    0  -0.419  -0.8563  -0.3872  -0.8876
 0UQ  C3   C  CH1   0  -0.059   0.2295  -0.3932  -1.8638
 0UQ  C4   C  CH2   0  -0.363   1.0242   0.9036  -1.7218
 0UQ  C5   C  CT    0   0.096   1.5743   1.1684  -0.3181
 0UQ  C6   C  CH3   0  -0.695  -0.2721  -0.4882  -3.3002
 0UQ  N2   N  N     0  -0.769   2.7696   0.3306  -0.0446
 0UQ  C7   C  CH2   0  -0.283   2.1547   2.5794  -0.2148
 0UQ  C8   C  CR6   0   0.298   2.8389  -0.9009   0.6504
 0UQ  C9   C  CR16  0  -0.253   2.7844  -0.9370   2.0395
 0UQ  C10  C  CR16  0  -0.246   2.8399  -2.1574   2.6962
 0UQ  C11  C  CR16  0  -0.397   2.9770  -3.3414   1.9850
 0UQ  C12  C  CR6   0   0.532   3.0606  -3.2728   0.6078
 0UQ  C13  C  CR16  0  -0.416   2.9996  -2.0755  -0.0769
 0UQ  F1   F  F     0  -0.312   3.2061  -4.4069  -0.0928
 0UQ  C14  C  CH2   0  -0.326  -1.7782  -1.5000  -0.9938
 0UQ  C15  C  CR6   0   0.097  -3.0685  -1.2413  -0.2558
 0UQ  C16  C  CR16  0  -0.388  -3.7055  -0.0157  -0.3921
 0UQ  C17  C  CR6   0   0.413  -4.9237   0.2359   0.2376
 0UQ  C18  C  CR16  0  -0.392  -5.5094  -0.7601   1.0197
 0UQ  C19  C  CR16  0  -0.231  -4.8661  -1.9836   1.1544
 0UQ  C20  C  CR16  0  -0.343  -3.6553  -2.2324   0.5259
 0UQ  O1   O  O2    0  -0.489  -5.4364   1.4684   0.0475
 0UQ  C21  C  CH1   0   0.002  -6.7766   1.7761   0.4401
 0UQ  C22  C  CH3   0  -0.666  -6.8856   3.2880   0.4106
 0UQ  C23  C  CH3   0  -0.682  -7.7830   1.1155  -0.4877
 0UQ  S1   S  S     0   1.536   4.1993   1.0951  -0.3319
 0UQ  N3   N  N     0  -0.590   3.4663   2.4939  -0.8374
 0UQ  O2   O  OS    0  -0.649   4.9353   0.4992  -1.4341
 0UQ  C24  C  CH3   0  -0.530   4.3023   3.6833  -0.8071
 0UQ  O3   O  OS    0  -0.654   4.9586   1.2550   0.9020
 0UQ  H1   H  HCH2  0   0.258  -0.2179   1.8279   0.5854
 0UQ  H2   H  HCH2  0   0.256   0.8397   1.0018   1.7146
 0UQ  H3   H  HCH2  0   0.207   0.2575  -1.1867   0.7239
 0UQ  H4   H  HCH2  0   0.253  -1.1859  -0.2961   1.1632
 0UQ  H6   H  HCH1  0   0.202   0.9056  -1.2471  -1.6869
 0UQ  H7   H  HCH2  0   0.241   1.8428   0.9105  -2.4441
 0UQ  H8   H  HCH2  0   0.228   0.3555   1.7295  -1.9831
 0UQ  H9   H  HCH3  0   0.227  -1.0429   0.2612  -3.4900
 0UQ  H10  H  HCH3  0   0.240   0.5529  -0.3062  -3.9894
 0UQ  H11  H  HCH3  0   0.240  -0.6790  -1.4677  -3.5468
 0UQ  H12  H  HCH2  0   0.283   1.5475   3.3009  -0.7609
 0UQ  H13  H  HCH2  0   0.259   2.2150   2.9024   0.8337
 0UQ  H14  H  HCR6  0   0.273   2.6891  -0.0198   2.6037
 0UQ  H15  H  HCR6  0   0.277   2.7859  -2.1903   3.7757
 0UQ  H16  H  HCR6  0   0.288   3.0242  -4.2963   2.4917
 0UQ  H17  H  HCR6  0   0.289   3.0560  -2.0513  -1.1569
 0UQ  H18  H  HCH2  0   0.263  -2.0281  -1.6626  -2.0425
 0UQ  H19  H  HCH2  0   0.213  -1.3374  -2.4456  -0.6351
 0UQ  H20  H  HCR6  0   0.246  -3.2389   0.7618  -0.9853
 0UQ  H21  H  HCR6  0   0.272  -6.4488  -0.6034   1.5313
 0UQ  H22  H  HCR6  0   0.255  -5.3228  -2.7498   1.7678
 0UQ  H23  H  HCR6  0   0.243  -3.1663  -3.1916   0.6453
 0UQ  H24  H  HCH1  0   0.226  -6.9464   1.4385   1.4687
 0UQ  H25  H  HCH3  0   0.234  -7.8860   3.5917   0.7173
 0UQ  H26  H  HCH3  0   0.240  -6.1721   3.7504   1.0928
 0UQ  H27  H  HCH3  0   0.229  -6.7092   3.6768  -0.5938
 0UQ  H28  H  HCH3  0   0.242  -7.7173   0.0277  -0.4669
 0UQ  H29  H  HCH3  0   0.238  -8.7953   1.3886  -0.1893
 0UQ  H30  H  HCH3  0   0.231  -7.6338   1.4463  -1.5170
 0UQ  H31  H  HCH3  0   0.241   4.5065   4.0358   0.2070
 0UQ  H32  H  HCH3  0   0.263   5.2466   3.4915  -1.3142
 0UQ  H33  H  HCH3  0   0.271   3.7884   4.4698  -1.3552

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
 0UQ  C22  C21  single    1.516  0.020  1.516
 0UQ  C14  C15  single    1.509  0.020  1.509
 0UQ  C14  N1   single    1.449  0.020  1.449
 0UQ  C21  C23  single    1.520  0.020  1.520
 0UQ  C21  O1   single    1.430  0.020  1.430
 0UQ  C15  C16  aromatic  1.388  0.020  1.388
 0UQ  C15  C20  aromatic  1.392  0.020  1.392
 0UQ  C16  C17  aromatic  1.394  0.020  1.394
 0UQ  C20  C19  aromatic  1.387  0.020  1.387
 0UQ  C17  O1   single    1.348  0.020  1.348
 0UQ  C17  C18  aromatic  1.395  0.020  1.395
 0UQ  N1   C2   single    1.452  0.020  1.452
 0UQ  N1   C3   single    1.460  0.020  1.460
 0UQ  C6   C3   single    1.524  0.020  1.524
 0UQ  C19  C18  aromatic  1.389  0.020  1.389
 0UQ  C2   C1   single    1.518  0.020  1.518
 0UQ  C3   C4   single    1.528  0.020  1.528
 0UQ  C1   C5   single    1.522  0.020  1.522
 0UQ  C4   C5   single    1.531  0.020  1.531
 0UQ  C5   C7   single    1.529  0.020  1.529
 0UQ  C5   N2   single    1.485  0.020  1.485
 0UQ  C7   N3   single    1.454  0.020  1.454
 0UQ  C9   C10  aromatic  1.387  0.020  1.387
 0UQ  C9   C8   aromatic  1.391  0.020  1.391
 0UQ  C10  C11  aromatic  1.388  0.020  1.388
 0UQ  C8   N2   single    1.416  0.020  1.416
 0UQ  C8   C13  aromatic  1.391  0.020  1.391
 0UQ  N2   S1   single    1.647  0.020  1.647
 0UQ  C11  C12  aromatic  1.381  0.020  1.381
 0UQ  C13  C12  aromatic  1.381  0.020  1.381
 0UQ  C12  F1   single    1.341  0.020  1.341
 0UQ  N3   S1   single    1.658  0.020  1.658
 0UQ  N3   C24  single    1.454  0.020  1.454
 0UQ  S1   O3   double    1.458  0.020  1.458
 0UQ  S1   O2   double    1.453  0.020  1.453
 0UQ  C1   H1   single    0.970  0.020  1.090
 0UQ  C1   H2   single    0.970  0.020  1.090
 0UQ  C2   H3   single    0.970  0.020  1.090
 0UQ  C2   H4   single    0.970  0.020  1.090
 0UQ  C3   H6   single    0.970  0.020  1.090
 0UQ  C4   H7   single    0.970  0.020  1.090
 0UQ  C4   H8   single    0.970  0.020  1.090
 0UQ  C6   H9   single    0.970  0.020  1.090
 0UQ  C6   H10  single    0.970  0.020  1.090
 0UQ  C6   H11  single    0.970  0.020  1.090
 0UQ  C7   H12  single    0.970  0.020  1.090
 0UQ  C7   H13  single    0.970  0.020  1.090
 0UQ  C9   H14  single    0.930  0.020  1.080
 0UQ  C10  H15  single    0.930  0.020  1.080
 0UQ  C11  H16  single    0.930  0.020  1.080
 0UQ  C13  H17  single    0.930  0.020  1.080
 0UQ  C14  H18  single    0.970  0.020  1.090
 0UQ  C14  H19  single    0.970  0.020  1.090
 0UQ  C16  H20  single    0.930  0.020  1.080
 0UQ  C18  H21  single    0.930  0.020  1.080
 0UQ  C19  H22  single    0.930  0.020  1.080
 0UQ  C20  H23  single    0.930  0.020  1.080
 0UQ  C21  H24  single    0.970  0.020  1.090
 0UQ  C22  H25  single    0.970  0.020  1.090
 0UQ  C22  H26  single    0.970  0.020  1.090
 0UQ  C22  H27  single    0.970  0.020  1.090
 0UQ  C23  H28  single    0.970  0.020  1.090
 0UQ  C23  H29  single    0.970  0.020  1.090
 0UQ  C23  H30  single    0.970  0.020  1.090
 0UQ  C24  H31  single    0.970  0.020  1.090
 0UQ  C24  H32  single    0.970  0.020  1.090
 0UQ  C24  H33  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
 0UQ  H2   C1   H1   106.76  3.000
 0UQ  H2   C1   C5   111.03  3.000
 0UQ  H1   C1   C5   106.61  3.000
 0UQ  H2   C1   C2   110.29  3.000
 0UQ  H1   C1   C2   108.49  3.000
 0UQ  C5   C1   C2   113.34  3.000
 0UQ  H4   C2   H3   106.02  3.000
 0UQ  H4   C2   N1   108.79  3.000
 0UQ  H3   C2   N1   111.12  3.000
 0UQ  H4   C2   C1   107.99  3.000
 0UQ  H3   C2   C1   110.68  3.000
 0UQ  N1   C2   C1   112.00  3.000
 0UQ  C14  N1   C3   114.90  3.000
 0UQ  C3   N1   C2   111.23  3.000
 0UQ  C14  N1   C2   109.84  3.000
 0UQ  H6   C3   C6   107.72  3.000
 0UQ  H6   C3   C4   108.86  3.000
 0UQ  C6   C3   C4   108.16  3.000
 0UQ  H6   C3   N1   110.59  3.000
 0UQ  C4   C3   N1   108.74  3.000
 0UQ  C6   C3   N1   112.68  3.000
 0UQ  H8   C4   H7   107.18  3.000
 0UQ  H8   C4   C5   107.94  3.000
 0UQ  H7   C4   C5   109.65  3.000
 0UQ  H8   C4   C3   107.50  3.000
 0UQ  H7   C4   C3   109.51  3.000
 0UQ  C5   C4   C3   114.78  3.000
 0UQ  C7   C5   N2   101.69  3.000
 0UQ  N2   C5   C4   111.13  3.000
 0UQ  C7   C5   C4   110.97  3.000
 0UQ  N2   C5   C1   113.40  3.000
 0UQ  C7   C5   C1   110.69  3.000
 0UQ  C4   C5   C1   108.85  3.000
 0UQ  H11  C6   H10  106.84  3.000
 0UQ  H11  C6   H9   108.32  3.000
 0UQ  H10  C6   H9   108.04  3.000
 0UQ  H11  C6   C3   113.11  3.000
 0UQ  H10  C6   C3   109.65  3.000
 0UQ  H9   C6   C3   110.69  3.000
 0UQ  S1   N2   C8   116.56  3.000
 0UQ  S1   N2   C5   113.88  3.000
 0UQ  C8   N2   C5   128.35  3.000
 0UQ  H13  C7   H12  108.31  3.000
 0UQ  H13  C7   N3   112.11  3.000
 0UQ  H12  C7   N3   109.08  3.000
 0UQ  H13  C7   C5   110.89  3.000
 0UQ  H12  C7   C5   111.44  3.000
 0UQ  N3   C7   C5   105.02  3.000
 0UQ  C13  C8   C9   120.32  3.000
 0UQ  C13  C8   N2   118.92  3.000
 0UQ  C9   C8   N2   120.73  3.000
 0UQ  H14  C9   C10  120.20  3.000
 0UQ  H14  C9   C8   120.18  3.000
 0UQ  C10  C9   C8   119.62  3.000
 0UQ  H15  C10  C11  119.38  3.000
 0UQ  H15  C10  C9   119.83  3.000
 0UQ  C11  C10  C9   120.79  3.000
 0UQ  H16  C11  C12  120.53  3.000
 0UQ  H16  C11  C10  121.14  3.000
 0UQ  C12  C11  C10  118.33  3.000
 0UQ  F1   C12  C13  118.63  3.000
 0UQ  F1   C12  C11  119.04  3.000
 0UQ  C13  C12  C11  122.33  3.000
 0UQ  H17  C13  C12  120.82  3.000
 0UQ  H17  C13  C8   120.60  3.000
 0UQ  C12  C13  C8   118.57  3.000
 0UQ  H19  C14  H18  106.05  3.000
 0UQ  H19  C14  C15  109.25  3.000
 0UQ  H18  C14  C15  107.47  3.000
 0UQ  H19  C14  N1   112.35  3.000
 0UQ  H18  C14  N1   109.32  3.000
 0UQ  C15  C14  N1   112.12  3.000
 0UQ  C20  C15  C16  119.36  3.000
 0UQ  C20  C15  C14  120.87  3.000
 0UQ  C16  C15  C14  119.73  3.000
 0UQ  H20  C16  C17  119.60  3.000
 0UQ  H20  C16  C15  119.33  3.000
 0UQ  C17  C16  C15  121.06  3.000
 0UQ  O1   C17  C18  124.88  3.000
 0UQ  C18  C17  C16  119.42  3.000
 0UQ  O1   C17  C16  115.69  3.000
 0UQ  H21  C18  C19  118.97  3.000
 0UQ  H21  C18  C17  121.77  3.000
 0UQ  C19  C18  C17  119.26  3.000
 0UQ  H22  C19  C20  119.88  3.000
 0UQ  H22  C19  C18  118.88  3.000
 0UQ  C20  C19  C18  121.24  3.000
 0UQ  H23  C20  C19  120.21  3.000
 0UQ  H23  C20  C15  120.13  3.000
 0UQ  C19  C20  C15  119.66  3.000
 0UQ  C21  O1   C17  120.95  3.000
 0UQ  H24  C21  C23  109.66  3.000
 0UQ  H24  C21  C22  108.32  3.000
 0UQ  C23  C21  C22  111.95  3.000
 0UQ  H24  C21  O1   109.68  3.000
 0UQ  C23  C21  O1   111.07  3.000
 0UQ  C22  C21  O1   106.06  3.000
 0UQ  H27  C22  H26  108.61  3.000
 0UQ  H27  C22  H25  107.95  3.000
 0UQ  H26  C22  H25  107.85  3.000
 0UQ  H27  C22  C21  111.20  3.000
 0UQ  H26  C22  C21  111.33  3.000
 0UQ  H25  C22  C21  109.79  3.000
 0UQ  H30  C23  H29  108.01  3.000
 0UQ  H30  C23  H28  108.19  3.000
 0UQ  H29  C23  H28  107.50  3.000
 0UQ  H30  C23  C21  110.70  3.000
 0UQ  H29  C23  C21  109.81  3.000
 0UQ  H28  C23  C21  112.47  3.000
 0UQ  O3   S1   O2   115.04  3.000
 0UQ  O2   S1   N3   109.79  3.000
 0UQ  O3   S1   N3   113.32  3.000
 0UQ  O2   S1   N2   112.44  3.000
 0UQ  O3   S1   N2   110.82  3.000
 0UQ  N3   S1   N2    93.50  3.000
 0UQ  C24  N3   S1   115.44  3.000
 0UQ  C24  N3   C7   117.48  3.000
 0UQ  S1   N3   C7   108.53  3.000
 0UQ  H33  C24  H32  107.61  3.000
 0UQ  H33  C24  H31  108.83  3.000
 0UQ  H32  C24  H31  109.08  3.000
 0UQ  H33  C24  N3   108.02  3.000
 0UQ  H32  C24  N3   110.17  3.000
 0UQ  H31  C24  N3   112.99  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
 0UQ  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 0UQ  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 0UQ  CONST_03  C12  C11  C10  C9      0.00   0.0  0
 0UQ  CONST_04  C12  C13  C8   C9      0.00   0.0  0
 0UQ  CONST_05  C13  C8   C9   C10     0.00   0.0  0
 0UQ  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 0UQ  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 0UQ  CONST_08  C18  C19  C20  C15     0.00   0.0  0
 0UQ  CONST_09  C19  C20  C15  C16     0.00   0.0  0
 0UQ  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 0UQ  CONST_11  C20  C15  C16  C17     0.00   0.0  0
 0UQ  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 0UQ  CONST_13  C10  C9   C8   N2    180.00   0.0  0
 0UQ  CONST_14  C12  C13  C8   N2    180.00   0.0  0
 0UQ  CONST_15  F1   C12  C13  C8    180.00   0.0  0
 0UQ  CONST_16  F1   C12  C11  C10   180.00   0.0  0
 0UQ  CONST_17  C17  C16  C15  C14   180.00   0.0  0
 0UQ  CONST_18  C19  C20  C15  C14   180.00   0.0  0
 0UQ  CONST_19  O1   C17  C16  C15   180.00   0.0  0
 0UQ  CONST_20  O1   C17  C18  C19   180.00   0.0  0
 0UQ  CONST_21  H14  C9   C8   N2      0.00   0.0  0
 0UQ  CONST_22  H17  C13  C8   N2      0.00   0.0  0
 0UQ  CONST_23  H15  C10  C9   C8    180.00   0.0  0
 0UQ  CONST_24  H16  C11  C10  C9    180.00   0.0  0
 0UQ  CONST_25  H22  C19  C20  C15   180.00   0.0  0
 0UQ  CONST_26  H23  C20  C15  C16   180.00   0.0  0
 0UQ  CONST_27  H21  C18  C17  C16   180.00   0.0  0
 0UQ  CONST_28  H20  C16  C17  C18   180.00   0.0  0
 0UQ  Var_01    C3   N1   C2   C1     60.61  30.0  1
 0UQ  Var_02    C5   C1   C2   N1    -53.88  30.0  1
 0UQ  Var_03    S1   N3   C7   C5    -42.76  30.0  1
 0UQ  Var_04    C9   C8   N2   C5    -77.13  30.0  2
 0UQ  Var_05    N3   S1   N2   C5     -0.98  30.0  1
 0UQ  Var_06    C7   N3   S1   N2     26.11  30.0  1
 0UQ  Var_07    C15  C14  N1   C2     70.35  30.0  2
 0UQ  Var_08    C16  C15  C14  N1     45.32  30.0  2
 0UQ  Var_09    H31  C24  N3   C7     58.40  30.0  3
 0UQ  Var_10    C22  C21  O1   C17   165.92  30.0  2
 0UQ  Var_11    H25  C22  C21  O1   -179.10  30.0  3
 0UQ  Var_12    H28  C23  C21  O1     62.11  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
 0UQ  chir_01  C3  N1  C6  C4  negativ
 0UQ  chir_02  C5  C7  C4  C1  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
 0UQ  plan-1  C5   0.020
 0UQ  plan-1  N2   0.020
 0UQ  plan-1  C8   0.020
 0UQ  plan-1  S1   0.020
 0UQ  plan-2  C7   0.020
 0UQ  plan-2  S1   0.020
 0UQ  plan-2  N3   0.020
 0UQ  plan-2  C24  0.020
 0UQ  plan-3  N2   0.020
 0UQ  plan-3  C8   0.020
 0UQ  plan-3  C9   0.020
 0UQ  plan-3  C10  0.020
 0UQ  plan-3  C11  0.020
 0UQ  plan-3  C12  0.020
 0UQ  plan-3  C13  0.020
 0UQ  plan-3  F1   0.020
 0UQ  plan-3  H14  0.020
 0UQ  plan-3  H15  0.020
 0UQ  plan-3  H16  0.020
 0UQ  plan-3  H17  0.020
 0UQ  plan-4  C14  0.020
 0UQ  plan-4  C15  0.020
 0UQ  plan-4  C16  0.020
 0UQ  plan-4  C17  0.020
 0UQ  plan-4  C18  0.020
 0UQ  plan-4  C19  0.020
 0UQ  plan-4  C20  0.020
 0UQ  plan-4  O1   0.020
 0UQ  plan-4  H20  0.020
 0UQ  plan-4  H21  0.020
 0UQ  plan-4  H22  0.020
 0UQ  plan-4  H23  0.020

