# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 23:15:23 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(N)c1c2ccc3O[C@](C)(C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
#
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
 UA4  UA4  (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one  ligand  62  35  .  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_UA4
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
 UA4  C5    C  CR6   0   0.522   1.0925   3.3835   -2.9668
 UA4  C10   C  CH3   0  -0.663  -2.3140   1.1553   -4.4302
 UA4  C13   C  CR16  0  -0.332  -0.4354  -2.2902   -0.4934
 UA4  C15   C  CR6   0   0.354  -0.4320  -2.7869   -2.8550
 UA4  C24   C  CH2   0  -0.122  -0.3938  -2.7444   -7.5215
 UA4  C26   C  CH3   0  -0.398  -0.8596  -2.0276   -9.6952
 UA4  C28   C  CR16  0  -0.480  -3.9527  -4.0175   -3.3242
 UA4  C31   C  CR6   0   0.567  -4.8558  -3.0816   -0.9018
 UA4  C32   C  CR16  0  -0.454  -3.6566  -3.7611   -0.9480
 UA4  C30   C  CR16  0  -0.569  -5.6299  -2.8432   -2.0212
 UA4  C29   C  CR6   0   0.580  -5.1471  -3.3301   -3.2181
 UA4  F33   F  F     0  -0.307  -5.8674  -3.1242   -4.3267
 UA4  C27   C  CR6   0   0.132  -3.1971  -4.2258   -2.1766
 UA4  C18   C  CT    0   0.019  -1.8854  -5.0030   -2.2206
 UA4  C35   C  CH3   0  -0.654  -2.1194  -6.4528   -1.8347
 UA4  C19   C  C     0   0.559  -1.2541  -4.9047   -3.6142
 UA4  O21   O  O     0  -0.452  -1.3910  -5.7820   -4.4435
 UA4  N20   N  NT    0  -0.565  -0.5634  -3.7608   -3.8543
 UA4  O25   O  O2    0  -0.484  -1.3560  -2.2108   -8.3941
 UA4  C16   C  CR16  0  -0.352  -0.0858  -1.4687   -3.1200
 UA4  C14   C  CR6   0   0.316  -0.6147  -3.1838   -1.5315
 UA4  O17   O  O2    0  -0.480  -0.9677  -4.4690   -1.2752
 UA4  C12   C  CR16  0  -0.294  -0.0799  -0.9783   -0.7701
 UA4  C11   C  CR6   0  -0.001   0.0802  -0.5507   -2.0856
 UA4  C2    C  CR6   0  -0.156   0.4215   0.8563   -2.3939
 UA4  C1    C  CR6   0   0.278  -0.5157   1.7916   -2.7993
 UA4  C9    C  CH2   0  -0.507  -1.9655   1.4379   -2.9694
 UA4  C3    C  CR6   0   0.483   1.7548   1.3192   -2.3004
 UA4  N7    N  NH2   0  -0.828   2.7567   0.4923   -1.9484
 UA4  N4    N  N     0  -0.510   2.0807   2.5761   -2.5857
 UA4  N6    N  N     0  -0.506  -0.1914   3.0542   -3.0890
 UA4  N8    N  NH2   0  -0.824   1.4224   4.6731   -3.2151
 UA4  H101  H  HCH3  0   0.231  -2.0831   2.0118   -5.0635
 UA4  H102  H  HCH3  0   0.237  -3.3761   0.9340   -4.5351
 UA4  H103  H  HCH3  0   0.223  -1.7581   0.2983   -4.8122
 UA4  H13   H  HCR6  0   0.274  -0.5800  -2.6217    0.5268
 UA4  H221  H  HCH2  0   0.282   0.3325  -4.5062   -5.5664
 UA4  H222  H  HCH2  0   0.271   0.8782  -2.9199   -5.0868
 UA4  H241  H  HCH2  0   0.200   0.4816  -2.0811   -7.4547
 UA4  H242  H  HCH2  0   0.200  -0.0257  -3.7122   -7.8940
 UA4  H261  H  HCH3  0   0.234  -1.6614  -1.6169  -10.3076
 UA4  H262  H  HCH3  0   0.204  -0.5288  -2.9710  -10.1464
 UA4  H263  H  HCH3  0   0.204  -0.0135  -1.3305   -9.7188
 UA4  H28   H  HCR6  0   0.279  -3.6407  -4.3792   -4.2950
 UA4  H32   H  HCR6  0   0.286  -3.0966  -3.9184   -0.0359
 UA4  H30   H  HCR6  0   0.307  -6.5652  -2.3025   -1.9625
 UA4  H351  H  HCH3  0   0.256  -2.5163  -6.5024   -0.8211
 UA4  H352  H  HCH3  0   0.254  -2.8450  -6.9124   -2.5014
 UA4  H353  H  HCH3  0   0.256  -1.1945  -7.0278   -1.8766
 UA4  H231  H  HCH2  0   0.247  -1.8907  -3.5717   -6.2269
 UA4  H232  H  HCH2  0   0.237  -1.3580  -1.9592   -5.7713
 UA4  H16   H  HCR6  0   0.266   0.0650  -1.1321   -4.1364
 UA4  H12   H  HCR6  0   0.258   0.0428  -0.2748    0.0433
 UA4  H91   H  HCH2  0   0.242  -2.2230   0.5729   -2.3578
 UA4  H92   H  HCH2  0   0.247  -2.5671   2.2763   -2.6125
 UA4  HN71  H  HNH2  0   0.392   3.6603   0.8876   -1.7522
 UA4  HN72  H  HNH2  0   0.402   2.5603  -0.4112   -1.5549
 UA4  HN81  H  HNH2  0   0.388   0.7569   5.2408   -3.7106
 UA4  HN82  H  HNH2  0   0.388   2.3921   4.8942   -3.3609
 UA4  C22   C  CH2   0  -0.346  -0.0094  -3.5450   -5.1848
 UA4  F34   F  F     0  -0.306  -5.2927  -2.6299    0.2799
 UA4  C23   C  CH2   0  -0.487  -1.0133  -2.9252   -6.1495

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
 UA4  C5   N8    single    1.354  0.020  1.354
 UA4  C5   N6    aromatic  1.331  0.020  1.331
 UA4  C5   N4    aromatic  1.332  0.020  1.332
 UA4  C10  C9    single    1.528  0.020  1.528
 UA4  C10  H101  single    0.970  0.020  1.090
 UA4  C10  H102  single    0.970  0.020  1.090
 UA4  C10  H103  single    0.970  0.020  1.090
 UA4  C13  C12   aromatic  1.387  0.020  1.387
 UA4  C13  C14   aromatic  1.381  0.020  1.381
 UA4  C13  H13   single    0.930  0.020  1.080
 UA4  C15  C16   aromatic  1.388  0.020  1.388
 UA4  C15  N20   single    1.402  0.020  1.402
 UA4  C15  C14   aromatic  1.394  0.020  1.394
 UA4  C22  C23   single    1.524  0.020  1.524
 UA4  C22  N20   single    1.457  0.020  1.457
 UA4  C22  H221  single    0.970  0.020  1.090
 UA4  C22  H222  single    0.970  0.020  1.090
 UA4  C24  O25   single    1.404  0.020  1.404
 UA4  C24  C23   single    1.516  0.020  1.516
 UA4  C24  H241  single    0.970  0.020  1.090
 UA4  C24  H242  single    0.970  0.020  1.090
 UA4  C26  O25   single    1.405  0.020  1.405
 UA4  C26  H261  single    0.970  0.020  1.090
 UA4  C26  H262  single    0.970  0.020  1.090
 UA4  C26  H263  single    0.970  0.020  1.090
 UA4  C28  C27   aromatic  1.390  0.020  1.390
 UA4  C28  C29   aromatic  1.382  0.020  1.382
 UA4  C28  H28   single    0.930  0.020  1.080
 UA4  F34  C31   single    1.338  0.020  1.338
 UA4  C31  C32   aromatic  1.379  0.020  1.379
 UA4  C31  C30   aromatic  1.382  0.020  1.382
 UA4  C32  C27   aromatic  1.392  0.020  1.392
 UA4  C32  H32   single    0.930  0.020  1.080
 UA4  C30  C29   aromatic  1.379  0.020  1.379
 UA4  C30  H30   single    0.930  0.020  1.080
 UA4  C29  F33   single    1.338  0.020  1.338
 UA4  C27  C18   single    1.525  0.020  1.525
 UA4  C18  C19   single    1.533  0.020  1.533
 UA4  C18  O17   single    1.422  0.020  1.422
 UA4  C18  C35   single    1.518  0.020  1.518
 UA4  C35  H351  single    0.970  0.020  1.090
 UA4  C35  H352  single    0.970  0.020  1.090
 UA4  C35  H353  single    0.970  0.020  1.090
 UA4  C19  N20   single    1.358  0.020  1.358
 UA4  C19  O21   double    1.215  0.020  1.215
 UA4  C23  H231  single    0.970  0.020  1.090
 UA4  C23  H232  single    0.970  0.020  1.090
 UA4  C16  C11   aromatic  1.393  0.020  1.393
 UA4  C16  H16   single    0.930  0.020  1.080
 UA4  C14  O17   single    1.357  0.020  1.357
 UA4  C12  C11   aromatic  1.392  0.020  1.392
 UA4  C12  H12   single    0.930  0.020  1.080
 UA4  C11  C2    single    1.480  0.020  1.480
 UA4  C2   C1    aromatic  1.385  0.020  1.385
 UA4  C2   C3    aromatic  1.415  0.020  1.415
 UA4  C1   N6    aromatic  1.335  0.020  1.335
 UA4  C1   C9    single    1.502  0.020  1.502
 UA4  C9   H91   single    0.970  0.020  1.090
 UA4  C9   H92   single    0.970  0.020  1.090
 UA4  C3   N4    aromatic  1.329  0.020  1.329
 UA4  C3   N7    single    1.346  0.020  1.346
 UA4  N7   HN71  single    0.890  0.020  1.040
 UA4  N7   HN72  single    0.890  0.020  1.040
 UA4  N8   HN81  single    0.890  0.020  1.040
 UA4  N8   HN82  single    0.890  0.020  1.040

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
 UA4  N8    C5   N6    116.99  3.000
 UA4  N6    C5   N4    126.29  3.000
 UA4  N8    C5   N4    116.68  3.000
 UA4  H103  C10  H102  107.66  3.000
 UA4  H103  C10  H101  107.81  3.000
 UA4  H102  C10  H101  108.07  3.000
 UA4  H103  C10  C9    111.34  3.000
 UA4  H102  C10  C9    110.60  3.000
 UA4  H101  C10  C9    111.21  3.000
 UA4  H13   C13  C12   120.79  3.000
 UA4  H13   C13  C14   119.52  3.000
 UA4  C12   C13  C14   119.68  3.000
 UA4  C14   C15  C16   118.97  3.000
 UA4  C14   C15  N20   117.83  3.000
 UA4  C16   C15  N20   123.16  3.000
 UA4  H242  C24  H241  106.54  3.000
 UA4  H242  C24  O25   110.67  3.000
 UA4  H241  C24  O25   110.72  3.000
 UA4  H242  C24  C23   109.76  3.000
 UA4  H241  C24  C23   110.00  3.000
 UA4  O25   C24  C23   109.12  3.000
 UA4  H263  C26  H262  107.77  3.000
 UA4  H263  C26  H261  108.43  3.000
 UA4  H262  C26  H261  108.36  3.000
 UA4  H263  C26  O25   112.06  3.000
 UA4  H262  C26  O25   112.05  3.000
 UA4  H261  C26  O25   108.04  3.000
 UA4  H28   C28  C27   122.28  3.000
 UA4  H28   C28  C29   118.97  3.000
 UA4  C27   C28  C29   118.75  3.000
 UA4  C30   C31  C32   123.02  3.000
 UA4  C30   C31  F34   118.31  3.000
 UA4  C32   C31  F34   118.67  3.000
 UA4  H32   C32  C27   121.66  3.000
 UA4  H32   C32  C31   119.57  3.000
 UA4  C27   C32  C31   118.77  3.000
 UA4  H30   C30  C29   121.74  3.000
 UA4  H30   C30  C31   121.77  3.000
 UA4  C29   C30  C31   116.49  3.000
 UA4  F33   C29  C30   118.44  3.000
 UA4  F33   C29  C28   118.56  3.000
 UA4  C30   C29  C28   123.00  3.000
 UA4  C18   C27  C32   118.66  3.000
 UA4  C18   C27  C28   121.34  3.000
 UA4  C32   C27  C28   119.96  3.000
 UA4  O17   C18  C19   108.33  3.000
 UA4  O17   C18  C35   106.80  3.000
 UA4  C19   C18  C35   110.84  3.000
 UA4  C35   C18  C27   110.28  3.000
 UA4  O17   C18  C27   110.16  3.000
 UA4  C19   C18  C27   110.35  3.000
 UA4  H353  C35  H352  108.64  3.000
 UA4  H353  C35  H351  108.71  3.000
 UA4  H352  C35  H351  107.94  3.000
 UA4  H353  C35  C18   111.30  3.000
 UA4  H352  C35  C18   110.53  3.000
 UA4  H351  C35  C18   109.63  3.000
 UA4  N20   C19  O21   123.03  3.000
 UA4  O21   C19  C18   121.85  3.000
 UA4  N20   C19  C18   115.11  3.000
 UA4  C19   N20  C22   118.66  3.000
 UA4  C19   N20  C15   120.47  3.000
 UA4  C22   N20  C15   120.82  3.000
 UA4  C26   O25  C24   112.51  3.000
 UA4  H16   C16  C11   118.44  3.000
 UA4  H16   C16  C15   120.65  3.000
 UA4  C11   C16  C15   120.91  3.000
 UA4  O17   C14  C15   118.89  3.000
 UA4  O17   C14  C13   120.29  3.000
 UA4  C15   C14  C13   120.82  3.000
 UA4  C14   O17  C18   113.45  3.000
 UA4  H12   C12  C11   119.82  3.000
 UA4  H12   C12  C13   119.60  3.000
 UA4  C11   C12  C13   120.55  3.000
 UA4  C2    C11  C12   121.00  3.000
 UA4  C2    C11  C16   119.95  3.000
 UA4  C12   C11  C16   119.05  3.000
 UA4  C3    C2   C1    115.86  3.000
 UA4  C3    C2   C11   120.98  3.000
 UA4  C1    C2   C11   123.16  3.000
 UA4  N6    C1   C9    115.63  3.000
 UA4  C9    C1   C2    121.83  3.000
 UA4  N6    C1   C2    122.53  3.000
 UA4  H92   C9   H91   107.20  3.000
 UA4  H92   C9   C1    108.30  3.000
 UA4  H91   C9   C1    110.57  3.000
 UA4  H92   C9   C10   109.19  3.000
 UA4  H91   C9   C10   109.61  3.000
 UA4  C1    C9   C10   111.83  3.000
 UA4  N4    C3   N7    117.04  3.000
 UA4  N7    C3   C2    121.19  3.000
 UA4  N4    C3   C2    121.76  3.000
 UA4  HN72  N7   HN71  116.92  3.000
 UA4  HN72  N7   C3    120.62  3.000
 UA4  HN71  N7   C3    118.58  3.000
 UA4  C3    N4   C5    116.92  3.000
 UA4  C1    N6   C5    116.64  3.000
 UA4  HN82  N8   HN81  116.29  3.000
 UA4  HN82  N8   C5    118.11  3.000
 UA4  HN81  N8   C5    117.83  3.000
 UA4  H222  C22  H221  106.37  3.000
 UA4  H222  C22  C23   111.10  3.000
 UA4  H221  C22  C23   110.12  3.000
 UA4  H222  C22  N20   108.20  3.000
 UA4  H221  C22  N20   107.97  3.000
 UA4  C23   C22  N20   112.82  3.000
 UA4  H232  C23  H231  107.10  3.000
 UA4  H232  C23  C24   109.67  3.000
 UA4  H231  C23  C24   109.55  3.000
 UA4  H232  C23  C22   110.37  3.000
 UA4  H231  C23  C22   109.46  3.000
 UA4  C24   C23  C22   110.62  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
 UA4  CONST_01  C2    C1   N6   C5      0.00   0.0  0
 UA4  CONST_02  C2    C3   N4   C5      0.00   0.0  0
 UA4  CONST_03  C16   C11  C12  C13     0.00   0.0  0
 UA4  CONST_04  C2    C11  C12  C13   180.00   0.0  0
 UA4  CONST_05  C16   C15  C14  C13     0.00   0.0  0
 UA4  CONST_06  C12   C11  C16  C15     0.00   0.0  0
 UA4  CONST_07  C2    C11  C16  C15   180.00   0.0  0
 UA4  CONST_08  C12   C13  C14  C15     0.00   0.0  0
 UA4  CONST_09  C31   C32  C27  C28     0.00   0.0  0
 UA4  CONST_10  C31   C30  C29  C28     0.00   0.0  0
 UA4  CONST_11  C29   C30  C31  C32     0.00   0.0  0
 UA4  CONST_12  C29   C28  C27  C32     0.00   0.0  0
 UA4  CONST_13  C27   C32  C31  C30     0.00   0.0  0
 UA4  CONST_14  C27   C28  C29  C30     0.00   0.0  0
 UA4  CONST_17  C11   C12  C13  C14     0.00   0.0  0
 UA4  CONST_18  C11   C16  C15  C14     0.00   0.0  0
 UA4  CONST_21  N6    C1   C2   C11   180.00   0.0  0
 UA4  CONST_22  N4    C3   C2   C11   180.00   0.0  0
 UA4  CONST_23  N4    C3   C2   C1      0.00   0.0  0
 UA4  CONST_24  N4    C5   N6   C1      0.00   0.0  0
 UA4  CONST_25  N6    C1   C2   C3      0.00   0.0  0
 UA4  CONST_26  N6    C5   N4   C3      0.00   0.0  0
 UA4  CONST_27  C18   C27  C32  C31   180.00   0.0  0
 UA4  CONST_28  C18   C27  C28  C29   180.00   0.0  0
 UA4  CONST_29  C18   C19  N20  C15     0.00   0.0  0
 UA4  CONST_30  C9    C1   N6   C5    180.00   0.0  0
 UA4  CONST_31  N7    C3   N4   C5    180.00   0.0  0
 UA4  CONST_32  C27   C32  C31  F34   180.00   0.0  0
 UA4  CONST_33  C29   C30  C31  F34   180.00   0.0  0
 UA4  CONST_34  F33   C29  C30  C31   180.00   0.0  0
 UA4  CONST_35  C27   C28  C29  F33   180.00   0.0  0
 UA4  CONST_36  C9    C1   C2   C11     0.00   0.0  0
 UA4  CONST_37  N7    C3   C2   C11     0.00   0.0  0
 UA4  CONST_38  N7    C3   C2   C1    180.00   0.0  0
 UA4  CONST_39  N8    C5   N6   C1    180.00   0.0  0
 UA4  CONST_40  C3    C2   C1   C9    180.00   0.0  0
 UA4  CONST_41  N8    C5   N4   C3    180.00   0.0  0
 UA4  CONST_42  O21   C19  N20  C15   180.00   0.0  0
 UA4  CONST_43  C18   C19  N20  C22   180.00   0.0  0
 UA4  CONST_44  H13   C13  C14  C15   180.00   0.0  0
 UA4  CONST_45  H32   C32  C27  C28   180.00   0.0  0
 UA4  CONST_46  H30   C30  C29  C28   180.00   0.0  0
 UA4  CONST_47  H28   C28  C27  C32   180.00   0.0  0
 UA4  CONST_48  H16   C16  C15  N20     0.00   0.0  0
 UA4  CONST_49  H12   C12  C11  C16   180.00   0.0  0
 UA4  CONST_50  O21   C19  N20  C22     0.00   0.0  0
 UA4  CONST_51  HN71  N7   C3   C2    180.00   0.0  0
 UA4  CONST_52  HN72  N7   C3   C2      0.00   0.0  0
 UA4  CONST_53  HN81  N8   C5   N4    180.00   0.0  0
 UA4  Var_01    C16   C15  N20  C19  -161.23  30.0  1
 UA4  Var_02    C2    C1   C9   C10   -98.25  30.0  2
 UA4  Var_03    C23   C22  N20  C15   -92.30  30.0  1
 UA4  Var_04    N20   C22  C23  C24  -179.05  30.0  1
 UA4  Var_05    H101  C10  C9   C1    -58.02  30.0  3
 UA4  Var_06    O25   C24  C23  C22   178.20  30.0  1
 UA4  Var_07    C23   C24  O25  C26  -179.33  30.0  1
 UA4  Var_08    H261  C26  O25  C24   179.80  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
 UA4  chir_01  C18  C19  O17  C27  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
 UA4  plan-1  C5    0.020
 UA4  plan-1  C11   0.020
 UA4  plan-1  C2    0.020
 UA4  plan-1  C1    0.020
 UA4  plan-1  C9    0.020
 UA4  plan-1  C3    0.020
 UA4  plan-1  N7    0.020
 UA4  plan-1  N4    0.020
 UA4  plan-1  N6    0.020
 UA4  plan-1  N8    0.020
 UA4  plan-2  C28   0.020
 UA4  plan-2  C31   0.020
 UA4  plan-2  C32   0.020
 UA4  plan-2  C30   0.020
 UA4  plan-2  C29   0.020
 UA4  plan-2  F33   0.020
 UA4  plan-2  C27   0.020
 UA4  plan-2  C18   0.020
 UA4  plan-2  H28   0.020
 UA4  plan-2  H32   0.020
 UA4  plan-2  H30   0.020
 UA4  plan-2  F34   0.020
 UA4  plan-3  C13   0.020
 UA4  plan-3  C15   0.020
 UA4  plan-3  N20   0.020
 UA4  plan-3  C16   0.020
 UA4  plan-3  C14   0.020
 UA4  plan-3  O17   0.020
 UA4  plan-3  C12   0.020
 UA4  plan-3  C11   0.020
 UA4  plan-3  C2    0.020
 UA4  plan-3  H13   0.020
 UA4  plan-3  H16   0.020
 UA4  plan-3  H12   0.020
 UA4  plan-4  C3    0.020
 UA4  plan-4  N7    0.020
 UA4  plan-4  HN71  0.020
 UA4  plan-4  HN72  0.020
 UA4  plan-5  C5    0.020
 UA4  plan-5  N8    0.020
 UA4  plan-5  HN81  0.020
 UA4  plan-5  HN82  0.020
 UA4  plan-6  C15   0.020
 UA4  plan-6  C18   0.020
 UA4  plan-6  C19   0.020
 UA4  plan-6  O21   0.020
 UA4  plan-6  N20   0.020
 UA4  plan-6  C22   0.020

