# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 22:56:48 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC[C@@H]3c4ccccc4Br)n1
#
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
 F0Q  F0Q  1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea  ligand  61  34  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F0Q
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
 F0Q  O    O   O     0  -0.542  -2.4898  -3.4179  -0.3291
 F0Q  C11  C   C     0   0.759  -2.2556  -2.4691  -1.0709
 F0Q  N1   N   NT    0  -0.472  -3.2569  -1.7906  -1.7193
 F0Q  C4   C   CH2   0  -0.414  -4.6335  -1.9608  -1.2600
 F0Q  C5   C   CR6   0   0.092  -5.0067  -0.9423  -0.2163
 F0Q  C6   C   CR16  0  -0.292  -5.6180   0.2558  -0.5694
 F0Q  C7   C   CR16  0  -0.310  -5.7972   1.2786   0.3479
 F0Q  C8   C   CR6   0   0.303  -5.3720   1.1276   1.6713
 F0Q  N2   N   NH2   0  -0.865  -5.4590   2.1690   2.5722
 F0Q  C9   C   CR16  0  -0.314  -4.7982  -0.0949   2.0420
 F0Q  C10  C   CR16  0  -0.277  -4.6180  -1.1020   1.1113
 F0Q  C3   C   CH2   0  -0.446  -3.0028  -0.6315  -2.5382
 F0Q  C2   C   CR5   0   0.391  -2.8153   0.6445  -1.7754
 F0Q  N5   N   N     0  -0.338  -3.1504   1.8515  -2.2515
 F0Q  N6   N   N     0  -0.074  -2.8680   2.7018  -1.3160
 F0Q  N    N   NR5   0  -0.068  -2.3768   2.0143  -0.3286
 F0Q  C    C   CH3   0  -0.510  -2.0063   2.6028   0.9379
 F0Q  N7   N   N     0  -0.244  -2.3147   0.7299  -0.5617
 F0Q  N3   N   NH1   0  -0.697  -0.9841  -2.0731  -1.3343
 F0Q  C12  C   CH2   0  -0.369   0.1188  -2.5996  -0.5791
 F0Q  C13  C   C     0   0.537   1.2278  -1.5592  -0.5625
 F0Q  O1   O   O     0  -0.483   1.1528  -0.5419  -1.2382
 F0Q  N4   N   NT    0  -0.492   2.2686  -1.8072   0.2439
 F0Q  C14  C   CH2   0  -0.287   2.5272  -3.0451   0.9715
 F0Q  C15  C   CH2   0  -0.468   4.0465  -3.0659   1.0543
 F0Q  C16  C   CH2   0  -0.467   4.3928  -1.5919   1.2267
 F0Q  C17  C   CH1   0  -0.114   3.3772  -0.8621   0.3304
 F0Q  C18  C   CR6   0   0.223   2.9655   0.4722   0.9092
 F0Q  C23  C   CR6   0  -0.201   3.6281   1.6626   0.6231
 F0Q  BR   BR  BR    0  -0.054   5.1003   1.6955  -0.5731
 F0Q  C19  C   CR16  0  -0.300   1.9202   0.5378   1.8302
 F0Q  C20  C   CR16  0  -0.240   1.5414   1.7298   2.4232
 F0Q  C21  C   CR16  0  -0.272   2.2072   2.9048   2.1031
 F0Q  C22  C   CR16  0  -0.216   3.2584   2.8714   1.2021
 F0Q  H1   H   HCH2  0   0.262  -5.2858  -1.8686  -2.1315
 F0Q  H2   H   HCH2  0   0.271  -4.7490  -2.9747  -0.8844
 F0Q  H3   H   HCR6  0   0.247  -5.9439   0.4091  -1.5926
 F0Q  H4   H   HCR6  0   0.249  -6.2609   2.2068   0.0342
 F0Q  H5   H   HNH2  0   0.376  -5.4794   1.9052   3.5443
 F0Q  H6   H   HNH2  0   0.376  -6.1501   2.8717   2.3634
 F0Q  H7   H   HCR6  0   0.250  -4.4810  -0.2479   3.0673
 F0Q  H8   H   HCR6  0   0.242  -4.1475  -2.0259   1.4256
 F0Q  H9   H   HCH2  0   0.297  -2.1476  -0.8076  -3.1960
 F0Q  H10  H   HCH2  0   0.300  -3.8472  -0.4945  -3.2157
 F0Q  H11  H   HCH3  0   0.282  -2.7941   2.4325   1.6697
 F0Q  H12  H   HCH3  0   0.268  -1.0788   2.1514   1.2774
 F0Q  H13  H   HCH3  0   0.278  -1.8633   3.6686   0.7939
 F0Q  H14  H   HNH1  0   0.403  -0.7928  -1.1665  -1.7332
 F0Q  H15  H   HCH2  0   0.271  -0.1767  -2.8361   0.4465
 F0Q  H16  H   HCH2  0   0.273   0.5003  -3.5305  -1.0134
 F0Q  H17  H   HCH2  0   0.248   2.0792  -3.0125   1.9689
 F0Q  H18  H   HCH2  0   0.268   2.1243  -3.9096   0.4462
 F0Q  H19  H   HCH2  0   0.259   4.4084  -3.6848   1.8741
 F0Q  H20  H   HCH2  0   0.246   4.4656  -3.4547   0.1243
 F0Q  H21  H   HCH2  0   0.248   4.2532  -1.2940   2.2683
 F0Q  H22  H   HCH2  0   0.264   5.4170  -1.3490   0.9484
 F0Q  H23  H   HCH1  0   0.272   3.7920  -0.7246  -0.6708
 F0Q  H24  H   HCR6  0   0.257   1.3879  -0.3691   2.0887
 F0Q  H25  H   HCR6  0   0.268   0.7288   1.7390   3.1376
 F0Q  H26  H   HCR6  0   0.268   1.9177   3.8450   2.5531
 F0Q  H27  H   HCR6  0   0.278   3.7863   3.7832   0.9560

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
 F0Q  N2   C8   single    1.380  0.020  1.380
 F0Q  N5   N6   aromatic  1.295  0.020  1.295
 F0Q  N5   C2   aromatic  1.340  0.020  1.340
 F0Q  N6   N    aromatic  1.300  0.020  1.300
 F0Q  C8   C9   aromatic  1.400  0.020  1.400
 F0Q  C8   C7   aromatic  1.398  0.020  1.398
 F0Q  C9   C10  aromatic  1.383  0.020  1.383
 F0Q  C7   C6   aromatic  1.386  0.020  1.386
 F0Q  C2   C3   single    1.498  0.020  1.498
 F0Q  C2   N7   aromatic  1.316  0.020  1.316
 F0Q  C3   N1   single    1.442  0.020  1.442
 F0Q  N    N7   aromatic  1.307  0.020  1.307
 F0Q  N    C    single    1.445  0.020  1.445
 F0Q  C10  C5   aromatic  1.393  0.020  1.393
 F0Q  C6   C5   aromatic  1.391  0.020  1.391
 F0Q  C5   C4   single    1.505  0.020  1.505
 F0Q  N1   C4   single    1.461  0.020  1.461
 F0Q  N1   C11  single    1.372  0.020  1.372
 F0Q  O    C11  double    1.227  0.020  1.227
 F0Q  C11  N3   single    1.358  0.020  1.358
 F0Q  C16  C15  single    1.524  0.020  1.524
 F0Q  C16  C17  single    1.539  0.020  1.539
 F0Q  C15  C14  single    1.522  0.020  1.522
 F0Q  C14  N4   single    1.459  0.020  1.459
 F0Q  O1   C13  double    1.224  0.020  1.224
 F0Q  N4   C13  single    1.340  0.020  1.340
 F0Q  N4   C17  single    1.459  0.020  1.459
 F0Q  N3   C12  single    1.437  0.020  1.437
 F0Q  C13  C12  single    1.521  0.020  1.521
 F0Q  C17  C18  single    1.512  0.020  1.512
 F0Q  BR   C23  single    1.897  0.020  1.897
 F0Q  C18  C23  aromatic  1.392  0.020  1.392
 F0Q  C18  C19  aromatic  1.395  0.020  1.395
 F0Q  C23  C22  aromatic  1.390  0.020  1.390
 F0Q  C19  C20  aromatic  1.384  0.020  1.384
 F0Q  C22  C21  aromatic  1.385  0.020  1.385
 F0Q  C20  C21  aromatic  1.388  0.020  1.388
 F0Q  C4   H1   single    0.970  0.020  1.090
 F0Q  C4   H2   single    0.970  0.020  1.090
 F0Q  C6   H3   single    0.930  0.020  1.080
 F0Q  C7   H4   single    0.930  0.020  1.080
 F0Q  N2   H5   single    0.890  0.020  1.040
 F0Q  N2   H6   single    0.890  0.020  1.040
 F0Q  C9   H7   single    0.930  0.020  1.080
 F0Q  C10  H8   single    0.930  0.020  1.080
 F0Q  C3   H9   single    0.970  0.020  1.090
 F0Q  C3   H10  single    0.970  0.020  1.090
 F0Q  C    H11  single    0.970  0.020  1.090
 F0Q  C    H12  single    0.970  0.020  1.090
 F0Q  C    H13  single    0.970  0.020  1.090
 F0Q  N3   H14  single    0.890  0.020  1.040
 F0Q  C12  H15  single    0.970  0.020  1.090
 F0Q  C12  H16  single    0.970  0.020  1.090
 F0Q  C14  H17  single    0.970  0.020  1.090
 F0Q  C14  H18  single    0.970  0.020  1.090
 F0Q  C15  H19  single    0.970  0.020  1.090
 F0Q  C15  H20  single    0.970  0.020  1.090
 F0Q  C16  H21  single    0.970  0.020  1.090
 F0Q  C16  H22  single    0.970  0.020  1.090
 F0Q  C17  H23  single    0.970  0.020  1.090
 F0Q  C19  H24  single    0.930  0.020  1.080
 F0Q  C20  H25  single    0.930  0.020  1.080
 F0Q  C21  H26  single    0.930  0.020  1.080
 F0Q  C22  H27  single    0.930  0.020  1.080

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
 F0Q  N3   C11  N1   116.58  3.000
 F0Q  N3   C11  O    121.44  3.000
 F0Q  N1   C11  O    121.92  3.000
 F0Q  C3   N1   C4   115.99  3.000
 F0Q  C4   N1   C11  118.77  3.000
 F0Q  C3   N1   C11  122.50  3.000
 F0Q  H2   C4   H1   106.90  3.000
 F0Q  H2   C4   C5   111.41  3.000
 F0Q  H1   C4   C5   110.37  3.000
 F0Q  H2   C4   N1   108.50  3.000
 F0Q  H1   C4   N1   107.57  3.000
 F0Q  C5   C4   N1   111.88  3.000
 F0Q  C10  C5   C6   117.62  3.000
 F0Q  C6   C5   C4   121.06  3.000
 F0Q  C10  C5   C4   120.95  3.000
 F0Q  H3   C6   C7   118.77  3.000
 F0Q  H3   C6   C5   119.56  3.000
 F0Q  C7   C6   C5   121.65  3.000
 F0Q  H4   C7   C8   119.77  3.000
 F0Q  H4   C7   C6   119.72  3.000
 F0Q  C8   C7   C6   120.50  3.000
 F0Q  C9   C8   N2   120.80  3.000
 F0Q  C9   C8   C7   117.99  3.000
 F0Q  N2   C8   C7   121.15  3.000
 F0Q  H6   N2   H5   111.64  3.000
 F0Q  H6   N2   C8   115.75  3.000
 F0Q  H5   N2   C8   115.70  3.000
 F0Q  H7   C9   C10  119.70  3.000
 F0Q  H7   C9   C8   119.56  3.000
 F0Q  C10  C9   C8   120.73  3.000
 F0Q  H8   C10  C9   118.84  3.000
 F0Q  H8   C10  C5   119.71  3.000
 F0Q  C9   C10  C5   121.44  3.000
 F0Q  H10  C3   H9   104.60  3.000
 F0Q  H10  C3   C2   107.82  3.000
 F0Q  H9   C3   C2   110.22  3.000
 F0Q  H10  C3   N1   108.49  3.000
 F0Q  H9   C3   N1   110.49  3.000
 F0Q  C2   C3   N1   114.68  3.000
 F0Q  N7   C2   N5   111.37  3.000
 F0Q  N7   C2   C3   124.93  3.000
 F0Q  N5   C2   C3   123.70  3.000
 F0Q  N6   N5   C2   106.27  3.000
 F0Q  N    N6   N5   106.49  3.000
 F0Q  N7   N    C    122.99  3.000
 F0Q  C    N    N6   123.20  3.000
 F0Q  N7   N    N6   113.72  3.000
 F0Q  H13  C    H12  109.72  3.000
 F0Q  H13  C    H11  109.77  3.000
 F0Q  H12  C    H11  110.06  3.000
 F0Q  H13  C    N    108.51  3.000
 F0Q  H12  C    N    108.89  3.000
 F0Q  H11  C    N    109.87  3.000
 F0Q  N    N7   C2   102.14  3.000
 F0Q  H14  N3   C12  113.05  3.000
 F0Q  H14  N3   C11  121.10  3.000
 F0Q  C12  N3   C11  120.68  3.000
 F0Q  H16  C12  H15  106.39  3.000
 F0Q  H16  C12  C13  109.36  3.000
 F0Q  H15  C12  C13  109.56  3.000
 F0Q  H16  C12  N3   111.73  3.000
 F0Q  H15  C12  N3   111.40  3.000
 F0Q  C13  C12  N3   108.35  3.000
 F0Q  N4   C13  O1   122.27  3.000
 F0Q  N4   C13  C12  116.51  3.000
 F0Q  O1   C13  C12  121.20  3.000
 F0Q  C17  N4   C14  112.66  3.000
 F0Q  C17  N4   C13  120.39  3.000
 F0Q  C14  N4   C13  126.51  3.000
 F0Q  H18  C14  H17  108.18  3.000
 F0Q  H18  C14  C15  112.64  3.000
 F0Q  H17  C14  C15  111.08  3.000
 F0Q  H18  C14  N4   111.56  3.000
 F0Q  H17  C14  N4   110.90  3.000
 F0Q  C15  C14  N4   102.46  3.000
 F0Q  H20  C15  H19  108.14  3.000
 F0Q  H20  C15  C16  110.71  3.000
 F0Q  H19  C15  C16  112.89  3.000
 F0Q  H20  C15  C14  109.98  3.000
 F0Q  H19  C15  C14  112.37  3.000
 F0Q  C16  C15  C14  102.70  3.000
 F0Q  H22  C16  H21  107.64  3.000
 F0Q  H22  C16  C17  111.48  3.000
 F0Q  H21  C16  C17  109.98  3.000
 F0Q  H22  C16  C15  113.62  3.000
 F0Q  H21  C16  C15  110.03  3.000
 F0Q  C17  C16  C15  104.06  3.000
 F0Q  H23  C17  C18  110.07  3.000
 F0Q  H23  C17  C16  110.06  3.000
 F0Q  C18  C17  C16  112.05  3.000
 F0Q  H23  C17  N4   108.40  3.000
 F0Q  C18  C17  N4   112.80  3.000
 F0Q  C16  C17  N4   103.23  3.000
 F0Q  C19  C18  C23  116.89  3.000
 F0Q  C19  C18  C17  119.90  3.000
 F0Q  C23  C18  C17  123.13  3.000
 F0Q  C22  C23  BR   116.99  3.000
 F0Q  C22  C23  C18  122.09  3.000
 F0Q  BR   C23  C18  120.91  3.000
 F0Q  H24  C19  C20  118.97  3.000
 F0Q  H24  C19  C18  119.13  3.000
 F0Q  C20  C19  C18  121.90  3.000
 F0Q  H25  C20  C21  120.35  3.000
 F0Q  H25  C20  C19  119.72  3.000
 F0Q  C21  C20  C19  119.93  3.000
 F0Q  H26  C21  C22  119.65  3.000
 F0Q  H26  C21  C20  120.76  3.000
 F0Q  C22  C21  C20  119.59  3.000
 F0Q  H27  C22  C21  119.86  3.000
 F0Q  H27  C22  C23  120.55  3.000
 F0Q  C21  C22  C23  119.59  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
 F0Q  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 F0Q  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 F0Q  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 F0Q  CONST_04  C9   C10  C5   C6      0.00   0.0  0
 F0Q  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 F0Q  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 F0Q  CONST_07  N    N6   N5   C2      0.00   0.0  0
 F0Q  CONST_08  N6   N    N7   C2      0.00   0.0  0
 F0Q  CONST_09  N7   N    N6   N5      0.00   0.0  0
 F0Q  CONST_10  N    N7   C2   N5      0.00   0.0  0
 F0Q  CONST_11  N7   C2   N5   N6      0.00   0.0  0
 F0Q  CONST_12  C21  C22  C23  C18     0.00   0.0  0
 F0Q  CONST_13  C21  C20  C19  C18     0.00   0.0  0
 F0Q  CONST_14  C20  C19  C18  C23     0.00   0.0  0
 F0Q  CONST_15  C20  C21  C22  C23     0.00   0.0  0
 F0Q  CONST_16  C22  C23  C18  C19     0.00   0.0  0
 F0Q  CONST_17  C22  C21  C20  C19     0.00   0.0  0
 F0Q  CONST_18  C22  C23  C18  C17   180.00   0.0  0
 F0Q  CONST_19  C20  C19  C18  C17   180.00   0.0  0
 F0Q  CONST_20  C9   C10  C5   C4    180.00   0.0  0
 F0Q  CONST_21  C7   C6   C5   C4    180.00   0.0  0
 F0Q  CONST_22  N2   C8   C7   C6    180.00   0.0  0
 F0Q  CONST_23  C10  C9   C8   N2    180.00   0.0  0
 F0Q  CONST_24  N6   N5   C2   C3    180.00   0.0  0
 F0Q  CONST_25  N    N7   C2   C3    180.00   0.0  0
 F0Q  CONST_26  C    N    N7   C2    180.00   0.0  0
 F0Q  CONST_27  C    N    N6   N5    180.00   0.0  0
 F0Q  CONST_28  BR   C23  C18  C17     0.00   0.0  0
 F0Q  CONST_29  C19  C18  C23  BR    180.00   0.0  0
 F0Q  CONST_30  C21  C22  C23  BR    180.00   0.0  0
 F0Q  CONST_31  H7   C9   C10  C5    180.00   0.0  0
 F0Q  CONST_32  H4   C7   C6   C5    180.00   0.0  0
 F0Q  CONST_33  H8   C10  C5   C6    180.00   0.0  0
 F0Q  CONST_34  H3   C6   C7   C8    180.00   0.0  0
 F0Q  CONST_35  H24  C19  C18  C17     0.00   0.0  0
 F0Q  CONST_36  H27  C22  C23  C18   180.00   0.0  0
 F0Q  CONST_37  H25  C20  C19  C18   180.00   0.0  0
 F0Q  CONST_38  H26  C21  C22  C23   180.00   0.0  0
 F0Q  CONST_39  C14  N4   C13  C12     0.00   0.0  0
 F0Q  CONST_40  C17  N4   C13  C12   180.00   0.0  0
 F0Q  CONST_41  C14  N4   C13  O1    180.00   0.0  0
 F0Q  CONST_42  C17  N4   C13  O1      0.00   0.0  0
 F0Q  CONST_45  C3   N1   C11  O     180.00   0.0  0
 F0Q  CONST_47  C12  N3   C11  O       0.00   0.0  0
 F0Q  CONST_48  C12  N3   C11  N1    180.00   0.0  0
 F0Q  CONST_49  N3   C11  N1   C4    180.00   0.0  0
 F0Q  CONST_50  N3   C11  N1   C3      0.00   0.0  0
 F0Q  Var_01    C16  C15  C14  N4     35.92  30.0  1
 F0Q  Var_02    C17  C16  C15  C14   -37.51  30.0  1
 F0Q  Var_03    C17  N4   C14  C15   -21.91  30.0  1
 F0Q  Var_04    N5   C2   C3   N1   -149.32  30.0  2
 F0Q  Var_05    C10  C5   C4   N1    -79.75  30.0  3
 F0Q  Var_06    H11  C    N    N6     99.79  30.0  2
 F0Q  Var_07    C2   C3   N1   C11   -79.85  30.0  2
 F0Q  Var_08    C5   C4   N1   C11    90.60  30.0  3
 F0Q  Var_09    N4   C13  C12  N3    171.53  30.0  1
 F0Q  Var_10    C13  C12  N3   C11  -151.87  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
 F0Q  chir_01  C17  C16  N4  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
 F0Q  plan-1  C3   0.020
 F0Q  plan-1  C2   0.020
 F0Q  plan-1  N5   0.020
 F0Q  plan-1  N6   0.020
 F0Q  plan-1  N    0.020
 F0Q  plan-1  C    0.020
 F0Q  plan-1  N7   0.020
 F0Q  plan-2  C4   0.020
 F0Q  plan-2  C5   0.020
 F0Q  plan-2  C6   0.020
 F0Q  plan-2  C7   0.020
 F0Q  plan-2  C8   0.020
 F0Q  plan-2  N2   0.020
 F0Q  plan-2  C9   0.020
 F0Q  plan-2  C10  0.020
 F0Q  plan-2  H3   0.020
 F0Q  plan-2  H4   0.020
 F0Q  plan-2  H7   0.020
 F0Q  plan-2  H8   0.020
 F0Q  plan-3  C17  0.020
 F0Q  plan-3  C18  0.020
 F0Q  plan-3  C23  0.020
 F0Q  plan-3  BR   0.020
 F0Q  plan-3  C19  0.020
 F0Q  plan-3  C20  0.020
 F0Q  plan-3  C21  0.020
 F0Q  plan-3  C22  0.020
 F0Q  plan-3  H24  0.020
 F0Q  plan-3  H25  0.020
 F0Q  plan-3  H26  0.020
 F0Q  plan-3  H27  0.020
 F0Q  plan-4  O    0.020
 F0Q  plan-4  C11  0.020
 F0Q  plan-4  N1   0.020
 F0Q  plan-4  C4   0.020
 F0Q  plan-4  C3   0.020
 F0Q  plan-4  N3   0.020
 F0Q  plan-4  C12  0.020
 F0Q  plan-4  H14  0.020
 F0Q  plan-5  C12  0.020
 F0Q  plan-5  C13  0.020
 F0Q  plan-5  O1   0.020
 F0Q  plan-5  N4   0.020
 F0Q  plan-5  C14  0.020
 F0Q  plan-5  C17  0.020
 F0Q  plan-6  C8   0.020
 F0Q  plan-6  N2   0.020
 F0Q  plan-6  H5   0.020
 F0Q  plan-6  H6   0.020

