# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 09:01:46 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 2-{[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-{[(1S)-1-methyl-3-phenylpropyl]amino}pyridin-2-yl]oxy}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CCc1ccccc1)Nc2c(F)c(Oc3cccc(c3)C(N)=N)nc(Oc4ccccc4C(O)=O)c2F
#
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
 03R  03R  '2-{[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-{[(1S)-1-methyl-3-phenylpropyl]amino}pyridin-2-yl]oxy}benzoic acid'  ligand  64  39  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_03R
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
 03R  C1    C  CR6    0   0.358  31.3769   7.1724   8.1575
 03R  N2    N  N      0  -0.457  30.8720   7.0820   9.3659
 03R  C3    C  CR6    0   0.365  32.5491   7.8429   7.8768
 03R  O4    O  O2     0  -0.508  30.7461   6.5548   7.1415
 03R  C5    C  CR6    0   0.357  31.4757   7.7129  10.3467
 03R  C6    C  CR6    0   0.197  33.2149   8.5458   8.8848
 03R  F7    F  F      0  -0.308  33.0033   7.8523   6.6137
 03R  C8    C  CR6    0   0.335  29.3746   6.4522   7.2136
 03R  C9    C  CR6    0   0.290  32.6272   8.4415  10.1559
 03R  O10   O  O2     0  -0.513  30.9778   7.6476  11.6002
 03R  N11   N  NH1    0  -0.674  34.3415   9.2808   8.7195
 03R  C12   C  CR6    0  -0.103  28.5541   7.5611   7.4292
 03R  C13   C  CR16   0  -0.332  28.8500   5.1802   7.0489
 03R  F14   F  F      0  -0.308  33.1987   9.0951  11.1842
 03R  C15   C  C      0   0.370  29.6924   7.2065  11.8067
 03R  C16   C  CH1    0  -0.086  34.7079   9.9980   7.5007
 03R  C17   C  CR16   0  -0.285  27.1827   7.3304   7.4983
 03R  C18   C  C      0   0.404  29.0687   8.9928   7.5310
 03R  C19   C  CR16   0  -0.268  27.4764   4.9880   7.0799
 03R  C20   C  C1     0  -0.377  29.5198   6.2536  12.7975
 03R  C21   C  C1     0  -0.295  28.6072   7.7295  11.1183
 03R  C22   C  CH2    0  -0.459  36.0467  10.6942   7.7199
 03R  C23   C  CH3    0  -0.677  33.6367  11.0043   7.0891
 03R  C24   C  CR16   0  -0.253  26.6381   6.0678   7.3143
 03R  O25   O  O      0  -0.585  28.4150   9.7638   8.2603
 03R  O26   O  OC    -1  -0.570  30.0692   9.2746   6.8481
 03R  C27   C  C      0   0.050  28.2385   5.8185  13.1303
 03R  C28   C  C1     0  -0.248  27.3360   7.2852  11.4502
 03R  C29   C  CH2    0  -0.496  37.2162   9.7673   8.0701
 03R  C30   C  C1     0  -0.285  27.1441   6.3454  12.4510
 03R  C31   C  C      0   0.331  28.0225   4.8051  14.2004
 03R  C32   C  C      0   0.106  37.2349   9.2885   9.4985
 03R  N33   N  N      0  -0.649  26.9210   4.8259  14.8463
 03R  N34   N  NH2    0  -0.820  29.0738   3.9610  14.4238
 03R  C35   C  C1     0  -0.294  37.1382   7.9356   9.8142
 03R  C36   C  C1     0  -0.303  37.3444  10.2034  10.5453
 03R  C37   C  C1     0  -0.242  37.1418   7.5065  11.1345
 03R  C38   C  C1     0  -0.239  37.3443   9.7804  11.8677
 03R  C39   C  C1     0  -0.271  37.2406   8.4283  12.1681
 03R  H11   H  HNH1   0   0.389  34.6691   9.7225   9.5644
 03R  H13   H  HCR6   0   0.260  29.5194   4.3426   6.8966
 03R  H16   H  HCH1   0   0.244  34.8508   9.2732   6.6984
 03R  H17   H  HCR6   0   0.245  26.5287   8.1716   7.6869
 03R  H19   H  HCR6   0   0.255  27.0701   3.9950   6.9373
 03R  H20   H  H      0   0.268  30.3906   5.8782  13.3208
 03R  H21   H  H      0   0.294  28.7301   8.4580  10.3279
 03R  H221  H  HCH2   0   0.233  35.9367  11.4711   8.4849
 03R  H222  H  HCH2   0   0.251  36.2853  11.2195   6.7929
 03R  H231  H  HCH3   0   0.248  32.6594  10.5363   6.9630
 03R  H232  H  HCH3   0   0.232  33.9017  11.4775   6.1426
 03R  H233  H  HCH3   0   0.223  33.5367  11.7882   7.8427
 03R  H24   H  HCR6   0   0.248  25.5654   5.9291   7.3545
 03R  H28   H  H      0   0.256  26.4843   7.6796  10.9121
 03R  H291  H  HCH2   0   0.252  38.1452  10.3088   7.8718
 03R  H292  H  HCH2   0   0.244  37.2138   8.9095   7.3929
 03R  H30   H  H      0   0.254  26.1474   6.0100  12.7022
 03R  H33   H  H      0   0.324  26.8768   4.0692  15.5238
 03R  H341  H  HNH2   0   0.391  28.9067   3.1747  15.0318
 03R  H342  H  HNH2   0   0.395  29.6789   3.7424  13.6489
 03R  H35   H  H      0   0.243  37.0484   7.2090   9.0156
 03R  H36   H  H      0   0.246  37.4297  11.2623  10.3268
 03R  H37   H  H      0   0.249  37.0627   6.4493  11.3549
 03R  H38   H  H      0   0.251  37.4266  10.5088  12.6644
 03R  H39   H  H      0   0.250  37.2393   8.0971  13.1988

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
 03R  C1   N2    aromatic  1.313  0.020  1.313
 03R  C1   C3    aromatic  1.379  0.020  1.379
 03R  C1   O4    single    1.346  0.020  1.346
 03R  N2   C5    aromatic  1.313  0.020  1.313
 03R  C3   C6    aromatic  1.398  0.020  1.398
 03R  C3   F7    single    1.342  0.020  1.342
 03R  O4   C8    single    1.377  0.020  1.377
 03R  C5   C9    aromatic  1.376  0.020  1.376
 03R  C5   O10   single    1.350  0.020  1.350
 03R  C6   C9    aromatic  1.404  0.020  1.404
 03R  C6   N11   single    1.355  0.020  1.355
 03R  C8   C12   aromatic  1.396  0.020  1.396
 03R  C8   C13   aromatic  1.386  0.020  1.386
 03R  C9   F14   single    1.346  0.020  1.346
 03R  O10  C15   single    1.375  0.020  1.375
 03R  N11  C16   single    1.461  0.020  1.461
 03R  N11  H11   single    0.890  0.020  1.040
 03R  C12  C17   aromatic  1.392  0.020  1.392
 03R  C12  C18   single    1.525  0.020  1.525
 03R  C13  C19   aromatic  1.387  0.020  1.387
 03R  C13  H13   single    0.930  0.020  1.080
 03R  C15  C20   aromatic  1.385  0.020  1.385
 03R  C15  C21   aromatic  1.387  0.020  1.387
 03R  C16  C22   single    1.525  0.020  1.525
 03R  C16  C23   single    1.526  0.020  1.526
 03R  C16  H16   single    0.970  0.020  1.090
 03R  C17  C24   aromatic  1.387  0.020  1.387
 03R  C17  H17   single    0.930  0.020  1.080
 03R  C18  O25   deloc     1.247  0.020  1.247
 03R  C18  O26   deloc     1.244  0.020  1.244
 03R  C19  C24   aromatic  1.387  0.020  1.387
 03R  C19  H19   single    0.930  0.020  1.080
 03R  C20  C27   aromatic  1.394  0.020  1.394
 03R  C20  H20   single    0.930  0.020  1.080
 03R  C21  C28   aromatic  1.387  0.020  1.387
 03R  C21  H21   single    0.930  0.020  1.080
 03R  C22  C29   single    1.533  0.020  1.533
 03R  C22  H221  single    0.970  0.020  1.090
 03R  C22  H222  single    0.970  0.020  1.090
 03R  C23  H231  single    0.970  0.020  1.090
 03R  C23  H232  single    0.970  0.020  1.090
 03R  C23  H233  single    0.970  0.020  1.090
 03R  C24  H24   single    0.930  0.020  1.080
 03R  C27  C30   aromatic  1.392  0.020  1.392
 03R  C27  C31   single    1.489  0.020  1.489
 03R  C28  C30   aromatic  1.386  0.020  1.386
 03R  C28  H28   single    0.930  0.020  1.080
 03R  C29  C32   single    1.507  0.020  1.507
 03R  C29  H291  single    0.970  0.020  1.090
 03R  C29  H292  single    0.970  0.020  1.090
 03R  C30  H30   single    0.930  0.020  1.080
 03R  C31  N33   double    1.277  0.020  1.277
 03R  C31  N34   single    1.367  0.020  1.367
 03R  C32  C35   aromatic  1.393  0.020  1.393
 03R  C32  C36   aromatic  1.395  0.020  1.395
 03R  N33  H33   single    0.890  0.020  1.040
 03R  N34  H341  single    0.890  0.020  1.040
 03R  N34  H342  single    0.890  0.020  1.040
 03R  C35  C37   aromatic  1.388  0.020  1.388
 03R  C35  H35   single    0.930  0.020  1.080
 03R  C36  C38   aromatic  1.388  0.020  1.388
 03R  C36  H36   single    0.930  0.020  1.080
 03R  C37  C39   aromatic  1.389  0.020  1.389
 03R  C37  H37   single    0.930  0.020  1.080
 03R  C38  C39   aromatic  1.389  0.020  1.389
 03R  C38  H38   single    0.930  0.020  1.080
 03R  C39  H39   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
 03R  O4    C1   C3    117.89  3.000
 03R  O4    C1   N2    118.88  3.000
 03R  C3    C1   N2    123.20  3.000
 03R  C5    N2   C1    118.54  3.000
 03R  F7    C3   C6    120.92  3.000
 03R  F7    C3   C1    118.85  3.000
 03R  C6    C3   C1    120.17  3.000
 03R  C8    O4   C1    117.47  3.000
 03R  O10   C5   C9    117.58  3.000
 03R  O10   C5   N2    120.04  3.000
 03R  C9    C5   N2    122.38  3.000
 03R  N11   C6   C9    119.91  3.000
 03R  N11   C6   C3    125.51  3.000
 03R  C9    C6   C3    114.59  3.000
 03R  C13   C8   C12   121.66  3.000
 03R  C13   C8   O4    116.05  3.000
 03R  C12   C8   O4    122.29  3.000
 03R  F14   C9   C6    118.54  3.000
 03R  F14   C9   C5    120.44  3.000
 03R  C6    C9   C5    121.00  3.000
 03R  C15   O10  C5    119.99  3.000
 03R  H11   N11  C16   113.74  3.000
 03R  H11   N11  C6    113.92  3.000
 03R  C16   N11  C6    125.21  3.000
 03R  C18   C12  C17   118.99  3.000
 03R  C18   C12  C8    123.90  3.000
 03R  C17   C12  C8    117.06  3.000
 03R  H13   C13  C19   120.53  3.000
 03R  H13   C13  C8    119.51  3.000
 03R  C19   C13  C8    119.96  3.000
 03R  C21   C15  C20   121.11  3.000
 03R  C21   C15  O10   122.40  3.000
 03R  C20   C15  O10   116.40  3.000
 03R  H16   C16  C23   109.37  3.000
 03R  H16   C16  C22   107.11  3.000
 03R  C23   C16  C22   110.73  3.000
 03R  H16   C16  N11   108.68  3.000
 03R  C23   C16  N11   111.88  3.000
 03R  C22   C16  N11   108.94  3.000
 03R  H17   C17  C24   119.56  3.000
 03R  H17   C17  C12   118.37  3.000
 03R  C24   C17  C12   122.06  3.000
 03R  O26   C18  O25   127.08  3.000
 03R  O26   C18  C12   116.59  3.000
 03R  O25   C18  C12   116.29  3.000
 03R  H19   C19  C24   120.63  3.000
 03R  H19   C19  C13   119.73  3.000
 03R  C24   C19  C13   119.63  3.000
 03R  H20   C20  C27   121.04  3.000
 03R  H20   C20  C15   118.93  3.000
 03R  C27   C20  C15   120.00  3.000
 03R  H21   C21  C28   119.65  3.000
 03R  H21   C21  C15   121.83  3.000
 03R  C28   C21  C15   118.51  3.000
 03R  H222  C22  H221  105.88  3.000
 03R  H222  C22  C29   108.55  3.000
 03R  H221  C22  C29   110.23  3.000
 03R  H222  C22  C16   106.83  3.000
 03R  H221  C22  C16   109.63  3.000
 03R  C29   C22  C16   115.25  3.000
 03R  H233  C23  H232  108.04  3.000
 03R  H233  C23  H231  107.80  3.000
 03R  H232  C23  H231  107.66  3.000
 03R  H233  C23  C16   110.57  3.000
 03R  H232  C23  C16   110.46  3.000
 03R  H231  C23  C16   112.15  3.000
 03R  H24   C24  C19   120.37  3.000
 03R  H24   C24  C17   120.05  3.000
 03R  C19   C24  C17   119.58  3.000
 03R  C31   C27  C30   119.62  3.000
 03R  C31   C27  C20   121.15  3.000
 03R  C30   C27  C20   119.23  3.000
 03R  H28   C28  C30   119.82  3.000
 03R  H28   C28  C21   119.06  3.000
 03R  C30   C28  C21   121.12  3.000
 03R  H292  C29  H291  106.15  3.000
 03R  H292  C29  C32   109.76  3.000
 03R  H291  C29  C32   108.59  3.000
 03R  H292  C29  C22   109.36  3.000
 03R  H291  C29  C22   107.90  3.000
 03R  C32   C29  C22   114.73  3.000
 03R  H30   C30  C28   120.37  3.000
 03R  H30   C30  C27   119.61  3.000
 03R  C28   C30  C27   120.01  3.000
 03R  N34   C31  N33   126.22  3.000
 03R  N34   C31  C27   115.22  3.000
 03R  N33   C31  C27   118.51  3.000
 03R  C36   C32  C35   118.21  3.000
 03R  C36   C32  C29   120.27  3.000
 03R  C35   C32  C29   121.52  3.000
 03R  H33   N33  C31   111.25  3.000
 03R  H342  N34  H341  113.23  3.000
 03R  H342  N34  C31   118.06  3.000
 03R  H341  N34  C31   116.93  3.000
 03R  H35   C35  C37   119.60  3.000
 03R  H35   C35  C32   119.36  3.000
 03R  C37   C35  C32   121.05  3.000
 03R  H36   C36  C38   119.30  3.000
 03R  H36   C36  C32   119.70  3.000
 03R  C38   C36  C32   121.00  3.000
 03R  H37   C37  C39   120.13  3.000
 03R  H37   C37  C35   119.68  3.000
 03R  C39   C37  C35   120.19  3.000
 03R  H38   C38  C39   120.09  3.000
 03R  H38   C38  C36   119.73  3.000
 03R  C39   C38  C36   120.17  3.000
 03R  H39   C39  C38   120.26  3.000
 03R  H39   C39  C37   120.36  3.000
 03R  C38   C39  C37   119.38  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
 03R  CONST_01  C9    C5   N2   C1      0.00   0.0  0
 03R  CONST_02  C9    C6   C3   C1      0.00   0.0  0
 03R  CONST_03  C6    C3   C1   N2      0.00   0.0  0
 03R  CONST_04  C6    C9   C5   N2      0.00   0.0  0
 03R  CONST_05  C5    N2   C1   C3      0.00   0.0  0
 03R  CONST_06  C5    C9   C6   C3      0.00   0.0  0
 03R  CONST_07  C24   C17  C12  C8      0.00   0.0  0
 03R  CONST_08  C24   C19  C13  C8      0.00   0.0  0
 03R  CONST_09  C19   C13  C8   C12     0.00   0.0  0
 03R  CONST_10  C19   C24  C17  C12     0.00   0.0  0
 03R  CONST_11  C17   C12  C8   C13     0.00   0.0  0
 03R  CONST_12  C17   C24  C19  C13     0.00   0.0  0
 03R  CONST_13  C30   C27  C20  C15     0.00   0.0  0
 03R  CONST_14  C30   C28  C21  C15     0.00   0.0  0
 03R  CONST_15  C28   C21  C15  C20     0.00   0.0  0
 03R  CONST_16  C28   C30  C27  C20     0.00   0.0  0
 03R  CONST_17  C27   C20  C15  C21     0.00   0.0  0
 03R  CONST_18  C27   C30  C28  C21     0.00   0.0  0
 03R  CONST_19  C39   C37  C35  C32     0.00   0.0  0
 03R  CONST_20  C39   C38  C36  C32     0.00   0.0  0
 03R  CONST_21  C38   C36  C32  C35     0.00   0.0  0
 03R  CONST_22  C38   C39  C37  C35     0.00   0.0  0
 03R  CONST_23  C37   C35  C32  C36     0.00   0.0  0
 03R  CONST_24  C37   C39  C38  C36     0.00   0.0  0
 03R  CONST_25  O10   C5   N2   C1    180.00   0.0  0
 03R  CONST_26  N11   C6   C3   C1    180.00   0.0  0
 03R  CONST_27  F7    C3   C1   N2    180.00   0.0  0
 03R  CONST_28  F14   C9   C5   N2    180.00   0.0  0
 03R  CONST_29  F14   C9   C6   C3    180.00   0.0  0
 03R  CONST_30  C5    N2   C1   O4    180.00   0.0  0
 03R  CONST_31  C6    C3   C1   O4    180.00   0.0  0
 03R  CONST_32  C17   C12  C8   O4    180.00   0.0  0
 03R  CONST_33  C19   C13  C8   O4    180.00   0.0  0
 03R  CONST_34  N11   C6   C9   C5    180.00   0.0  0
 03R  CONST_35  O10   C5   C9   C6    180.00   0.0  0
 03R  CONST_36  C9    C6   C3   F7    180.00   0.0  0
 03R  CONST_37  C27   C20  C15  O10   180.00   0.0  0
 03R  CONST_38  C28   C21  C15  O10   180.00   0.0  0
 03R  CONST_39  C18   C12  C8   C13   180.00   0.0  0
 03R  CONST_40  C31   C27  C20  C15   180.00   0.0  0
 03R  CONST_41  C24   C17  C12  C18   180.00   0.0  0
 03R  CONST_42  C31   C27  C30  C28   180.00   0.0  0
 03R  CONST_43  C37   C35  C32  C29   180.00   0.0  0
 03R  CONST_44  C38   C36  C32  C29   180.00   0.0  0
 03R  CONST_45  H17   C17  C12  C8    180.00   0.0  0
 03R  CONST_46  H19   C19  C13  C8    180.00   0.0  0
 03R  CONST_47  H13   C13  C8   C12   180.00   0.0  0
 03R  CONST_48  H24   C24  C17  C12   180.00   0.0  0
 03R  CONST_49  H28   C28  C21  C15   180.00   0.0  0
 03R  CONST_50  H21   C21  C15  C20   180.00   0.0  0
 03R  CONST_51  H30   C30  C27  C20   180.00   0.0  0
 03R  CONST_52  H20   C20  C15  C21   180.00   0.0  0
 03R  CONST_53  H37   C37  C35  C32   180.00   0.0  0
 03R  CONST_54  H38   C38  C36  C32   180.00   0.0  0
 03R  CONST_55  H36   C36  C32  C35   180.00   0.0  0
 03R  CONST_56  H39   C39  C37  C35   180.00   0.0  0
 03R  CONST_57  H35   C35  C32  C36   180.00   0.0  0
 03R  CONST_60  H11   N11  C6   C3    180.00   0.0  0
 03R  CONST_61  H33   N33  C31  C27   180.00   0.0  0
 03R  CONST_62  H341  N34  C31  C27   180.00   0.0  0
 03R  Var_01    C12   C8   O4   C1     52.94  30.0  2
 03R  Var_02    C20   C15  O10  C5    132.17  30.0  2
 03R  Var_03    O25   C18  C12  C8   -149.75  30.0  2
 03R  Var_04    N33   C31  C27  C20   151.66  30.0  2
 03R  Var_05    C35   C32  C29  C22   118.34  30.0  2
 03R  Var_06    C32   C29  C22  C16   -77.60  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
 03R  chir_01  C16  N11  C22  C23  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
 03R  plan-1  C1    0.020
 03R  plan-1  N2    0.020
 03R  plan-1  C3    0.020
 03R  plan-1  O4    0.020
 03R  plan-1  C5    0.020
 03R  plan-1  C6    0.020
 03R  plan-1  F7    0.020
 03R  plan-1  C9    0.020
 03R  plan-1  O10   0.020
 03R  plan-1  N11   0.020
 03R  plan-1  F14   0.020
 03R  plan-2  O4    0.020
 03R  plan-2  C8    0.020
 03R  plan-2  C12   0.020
 03R  plan-2  C13   0.020
 03R  plan-2  C17   0.020
 03R  plan-2  C18   0.020
 03R  plan-2  C19   0.020
 03R  plan-2  C24   0.020
 03R  plan-2  H13   0.020
 03R  plan-2  H17   0.020
 03R  plan-2  H19   0.020
 03R  plan-2  H24   0.020
 03R  plan-3  O10   0.020
 03R  plan-3  C15   0.020
 03R  plan-3  C20   0.020
 03R  plan-3  C21   0.020
 03R  plan-3  C27   0.020
 03R  plan-3  C28   0.020
 03R  plan-3  C30   0.020
 03R  plan-3  C31   0.020
 03R  plan-3  H20   0.020
 03R  plan-3  H21   0.020
 03R  plan-3  H28   0.020
 03R  plan-3  H30   0.020
 03R  plan-4  C29   0.020
 03R  plan-4  C32   0.020
 03R  plan-4  C35   0.020
 03R  plan-4  C36   0.020
 03R  plan-4  C37   0.020
 03R  plan-4  C38   0.020
 03R  plan-4  C39   0.020
 03R  plan-4  H35   0.020
 03R  plan-4  H36   0.020
 03R  plan-4  H37   0.020
 03R  plan-4  H38   0.020
 03R  plan-4  H39   0.020
 03R  plan-5  C6    0.020
 03R  plan-5  N11   0.020
 03R  plan-5  C16   0.020
 03R  plan-5  H11   0.020
 03R  plan-6  C27   0.020
 03R  plan-6  C31   0.020
 03R  plan-6  N33   0.020
 03R  plan-6  N34   0.020
 03R  plan-6  H33   0.020
 03R  plan-6  H341  0.020
 03R  plan-6  H342  0.020
 03R  plan-7  C12   0.020
 03R  plan-7  C18   0.020
 03R  plan-7  O25   0.020
 03R  plan-7  O26   0.020

