# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 23:59:56 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  65  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 PERFECT
;

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   0.399  31.4804   8.1035   8.2094
 03R  N2    N  N     0  -0.483  30.9145   8.3085   9.3710
 03R  C3    C  CR6   0   0.339  32.5252   8.8625   7.7243
 03R  O4    O  O2    0  -0.509  31.0398   7.0930   7.4270
 03R  C5    C  CR6   0   0.383  31.3702   9.2812  10.1277
 03R  C6    C  CR6   0   0.221  33.0659   9.8899   8.5090
 03R  F7    F  F     0  -0.309  33.0290   8.5661   6.5125
 03R  C8    C  CR6   0   0.360  30.0823   6.2440   7.9156
 03R  C9    C  CR6   0   0.314  32.4197  10.0787   9.7431
 03R  O10   O  O2    0  -0.516  30.7924   9.5331  11.3204
 03R  N11   N  NH1   0  -0.675  34.0926  10.7029   8.1812
 03R  C12   C  CR6   0  -0.081  28.7823   6.6507   8.2272
 03R  C13   C  CR16  0  -0.327  30.4642   4.9209   8.0769
 03R  F14   F  F     0  -0.310  32.8659  11.0524  10.5563
 03R  C15   C  CR6   0   0.370  29.8071   8.6899  11.7779
 03R  C16   C  CH1   0  -0.122  35.1691  10.4910   7.2200
 03R  C17   C  CR16  0  -0.263  27.8943   5.7014   8.7290
 03R  C18   C  C     0   0.523  28.2677   8.0358   8.0640
 03R  C19   C  CR16  0  -0.264  29.5517   3.9834   8.5386
 03R  C20   C  CR16  0  -0.326  30.0596   7.3430  11.9847
 03R  C21   C  CR16  0  -0.312  28.5759   9.2386  12.0842
 03R  C22   C  CH2   0  -0.423  36.3809   9.7897   7.8382
 03R  C23   C  CH3   0  -0.656  35.5730  11.8486   6.6577
 03R  C24   C  CR16  0  -0.246  28.2644   4.3757   8.8768
 03R  O25   O  O     0  -0.425  27.3303   8.4693   8.6857
 03R  O26   O  OH1   0  -0.592  28.8976   8.7241   7.1231
 03R  C27   C  CR6   0   0.058  29.0620   6.5228  12.4951
 03R  C28   C  CR16  0  -0.240  27.5872   8.4193  12.6157
 03R  C29   C  CH2   0  -0.503  36.1598   8.3589   8.3285
 03R  C30   C  CR16  0  -0.282  27.8223   7.0707  12.8184
 03R  C31   C  C     0   0.323  29.3146   5.0725  12.7101
 03R  C32   C  CR6   0   0.112  35.3644   8.1703   9.5976
 03R  N33   N  N     0  -0.644  28.6821   4.4684  13.6392
 03R  N34   N  NH2   0  -0.820  30.2740   4.5302  11.8959
 03R  C35   C  CR16  0  -0.304  34.4702   7.1064   9.7031
 03R  C36   C  CR16  0  -0.310  35.5268   9.0000  10.7052
 03R  C37   C  CR16  0  -0.236  33.7584   6.8776  10.8723
 03R  C38   C  CR16  0  -0.230  34.8094   8.7824  11.8734
 03R  C39   C  CR16  0  -0.275  33.9204   7.7200  11.9636
 03R  H11   H  HNH1  0   0.391  34.3367  11.3638   8.9033
 03R  H13   H  HCR6  0   0.279  31.4773   4.6289   7.8322
 03R  H16   H  HCH1  0   0.259  34.7966   9.8838   6.3993
 03R  H17   H  HCR6  0   0.270  26.8941   6.0109   8.9994
 03R  H19   H  HCR6  0   0.275  29.8563   2.9510   8.6487
 03R  H20   H  HCR6  0   0.268  31.0389   6.9431  11.7633
 03R  H21   H  HCR6  0   0.268  28.3919  10.2917  11.9150
 03R  H221  H  HCH2  0   0.228  36.7903  10.4159   8.6366
 03R  H222  H  HCH2  0   0.242  37.1561   9.7538   7.0681
 03R  H231  H  HCH3  0   0.242  34.7246  12.3489   6.1920
 03R  H232  H  HCH3  0   0.237  36.3541  11.7317   5.9072
 03R  H233  H  HCH3  0   0.225  35.9633  12.4985   7.4445
 03R  H24   H  HCR6  0   0.267  27.5526   3.6540   9.2537
 03R  H26   H  HOH1  0   0.485  28.5235   9.6163   7.0669
 03R  H28   H  HCR6  0   0.262  26.6216   8.8405  12.8622
 03R  H291  H  HCH2  0   0.259  37.1466   7.9108   8.4830
 03R  H292  H  HCH2  0   0.239  35.6982   7.7722   7.5290
 03R  H30   H  HCR6  0   0.254  27.0461   6.4357  13.2227
 03R  H33   H  H     0   0.326  28.9167   3.4794  13.6616
 03R  H341  H  HNH2  0   0.391  30.3754   3.5273  11.9239
 03R  H342  H  HNH2  0   0.390  30.3500   4.9030  10.9624
 03R  H35   H  HCR6  0   0.244  34.3305   6.4427   8.8573
 03R  H36   H  HCR6  0   0.246  36.2199   9.8315  10.6661
 03R  H37   H  HCR6  0   0.238  33.0760   6.0376  10.9269
 03R  H38   H  HCR6  0   0.248  34.9478   9.4460  12.7175
 03R  H39   H  HCR6  0   0.249  33.3629   7.5510  12.8763

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  1.308  0.020  1.308
 03R  C1   C3    aromatic  1.380  0.020  1.380
 03R  C1   O4    single    1.352  0.020  1.352
 03R  N2   C5    aromatic  1.314  0.020  1.314
 03R  C3   C6    aromatic  1.401  0.020  1.401
 03R  C3   F7    single    1.345  0.020  1.345
 03R  O4   C8    single    1.370  0.020  1.370
 03R  C5   C9    aromatic  1.373  0.020  1.373
 03R  C5   O10   single    1.349  0.020  1.349
 03R  C6   C9    aromatic  1.406  0.020  1.406
 03R  C6   N11   single    1.350  0.020  1.350
 03R  C8   C12   aromatic  1.397  0.020  1.397
 03R  C8   C13   aromatic  1.386  0.020  1.386
 03R  C9   F14   single    1.345  0.020  1.345
 03R  O10  C15   single    1.375  0.020  1.375
 03R  N11  C16   single    1.459  0.020  1.459
 03R  N11  H11   single    0.890  0.020  1.040
 03R  C12  C17   aromatic  1.393  0.020  1.393
 03R  C12  C18   single    1.487  0.020  1.487
 03R  C13  C19   aromatic  1.387  0.020  1.387
 03R  C13  H13   single    0.930  0.020  1.080
 03R  C15  C20   aromatic  1.386  0.020  1.386
 03R  C15  C21   aromatic  1.382  0.020  1.382
 03R  C16  C22   single    1.530  0.020  1.530
 03R  C16  C23   single    1.524  0.020  1.524
 03R  C16  H16   single    0.970  0.020  1.090
 03R  C17  C24   aromatic  1.384  0.020  1.384
 03R  C17  H17   single    0.930  0.020  1.080
 03R  C18  O25   double    1.205  0.020  1.205
 03R  C18  O26   single    1.325  0.020  1.325
 03R  C19  C24   aromatic  1.388  0.020  1.388
 03R  C19  H19   single    0.930  0.020  1.080
 03R  C20  C27   aromatic  1.389  0.020  1.389
 03R  C20  H20   single    0.930  0.020  1.080
 03R  C21  C28   aromatic  1.390  0.020  1.390
 03R  C21  H21   single    0.930  0.020  1.080
 03R  C22  C29   single    1.529  0.020  1.529
 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  O26  H26   single    0.850  0.020  0.980
 03R  C27  C30   aromatic  1.393  0.020  1.393
 03R  C27  C31   single    1.488  0.020  1.488
 03R  C28  C30   aromatic  1.384  0.020  1.384
 03R  C28  H28   single    0.930  0.020  1.080
 03R  C29  C32   single    1.510  0.020  1.510
 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    1.276  0.020  1.276
 03R  C31  N34   single    1.370  0.020  1.370
 03R  C32  C35   aromatic  1.394  0.020  1.394
 03R  C32  C36   aromatic  1.393  0.020  1.393
 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  1.388  0.020  1.388
 03R  C37  H37   single    0.930  0.020  1.080
 03R  C38  C39   aromatic  1.388  0.020  1.388
 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    117.04  3.000
 03R  O4    C1   N2    119.35  3.000
 03R  C3    C1   N2    123.61  3.000
 03R  C5    N2   C1    118.52  3.000
 03R  F7    C3   C6    121.43  3.000
 03R  F7    C3   C1    118.62  3.000
 03R  C6    C3   C1    119.91  3.000
 03R  C8    O4   C1    118.99  3.000
 03R  O10   C5   C9    117.81  3.000
 03R  O10   C5   N2    119.93  3.000
 03R  C9    C5   N2    122.26  3.000
 03R  N11   C6   C9    118.81  3.000
 03R  N11   C6   C3    126.80  3.000
 03R  C9    C6   C3    114.37  3.000
 03R  C13   C8   C12   120.53  3.000
 03R  C13   C8   O4    116.13  3.000
 03R  C12   C8   O4    123.33  3.000
 03R  F14   C9   C6    118.39  3.000
 03R  F14   C9   C5    120.32  3.000
 03R  C6    C9   C5    121.28  3.000
 03R  C15   O10  C5    119.11  3.000
 03R  H11   N11  C16   112.85  3.000
 03R  H11   N11  C6    113.87  3.000
 03R  C16   N11  C6    129.33  3.000
 03R  C18   C12  C17   116.98  3.000
 03R  C18   C12  C8    124.66  3.000
 03R  C17   C12  C8    118.36  3.000
 03R  H13   C13  C19   120.57  3.000
 03R  H13   C13  C8    119.27  3.000
 03R  C19   C13  C8    120.16  3.000
 03R  C21   C15  C20   121.00  3.000
 03R  C21   C15  O10   117.93  3.000
 03R  C20   C15  O10   121.00  3.000
 03R  H16   C16  C23   108.06  3.000
 03R  H16   C16  C22   108.69  3.000
 03R  C23   C16  C22   110.33  3.000
 03R  H16   C16  N11   109.02  3.000
 03R  C23   C16  N11   108.02  3.000
 03R  C22   C16  N11   112.63  3.000
 03R  H17   C17  C24   119.65  3.000
 03R  H17   C17  C12   118.98  3.000
 03R  C24   C17  C12   121.36  3.000
 03R  O26   C18  O25   123.30  3.000
 03R  O26   C18  C12   113.42  3.000
 03R  O25   C18  C12   123.20  3.000
 03R  H19   C19  C24   120.40  3.000
 03R  H19   C19  C13   119.57  3.000
 03R  C24   C19  C13   120.01  3.000
 03R  H20   C20  C27   120.51  3.000
 03R  H20   C20  C15   119.61  3.000
 03R  C27   C20  C15   119.87  3.000
 03R  H21   C21  C28   120.83  3.000
 03R  H21   C21  C15   120.20  3.000
 03R  C28   C21  C15   118.97  3.000
 03R  H222  C22  H221  105.51  3.000
 03R  H222  C22  C29   107.33  3.000
 03R  H221  C22  C29   110.84  3.000
 03R  H222  C22  C16   106.97  3.000
 03R  H221  C22  C16   109.20  3.000
 03R  C29   C22  C16   116.36  3.000
 03R  H233  C23  H232  107.68  3.000
 03R  H233  C23  H231  108.23  3.000
 03R  H232  C23  H231  108.25  3.000
 03R  H233  C23  C16   111.03  3.000
 03R  H232  C23  C16   110.40  3.000
 03R  H231  C23  C16   111.12  3.000
 03R  H24   C24  C19   120.46  3.000
 03R  H24   C24  C17   120.02  3.000
 03R  C19   C24  C17   119.53  3.000
 03R  H26   O26  C18   109.63  3.000
 03R  C31   C27  C30   120.06  3.000
 03R  C31   C27  C20   120.46  3.000
 03R  C30   C27  C20   119.48  3.000
 03R  H28   C28  C30   119.85  3.000
 03R  H28   C28  C21   119.51  3.000
 03R  C30   C28  C21   120.64  3.000
 03R  H292  C29  H291  105.31  3.000
 03R  H292  C29  C32   108.97  3.000
 03R  H291  C29  C32   107.77  3.000
 03R  H292  C29  C22   109.19  3.000
 03R  H291  C29  C22   107.34  3.000
 03R  C32   C29  C22   117.57  3.000
 03R  H30   C30  C28   120.34  3.000
 03R  H30   C30  C27   119.64  3.000
 03R  C28   C30  C27   120.03  3.000
 03R  N34   C31  N33   126.32  3.000
 03R  N34   C31  C27   114.76  3.000
 03R  N33   C31  C27   118.86  3.000
 03R  C36   C32  C35   117.98  3.000
 03R  C36   C32  C29   122.17  3.000
 03R  C35   C32  C29   119.81  3.000
 03R  H33   N33  C31   111.24  3.000
 03R  H342  N34  H341  112.71  3.000
 03R  H342  N34  C31   117.17  3.000
 03R  H341  N34  C31   116.59  3.000
 03R  H35   C35  C37   119.36  3.000
 03R  H35   C35  C32   119.40  3.000
 03R  C37   C35  C32   121.24  3.000
 03R  H36   C36  C38   118.78  3.000
 03R  H36   C36  C32   120.20  3.000
 03R  C38   C36  C32   121.02  3.000
 03R  H37   C37  C39   120.28  3.000
 03R  H37   C37  C35   119.55  3.000
 03R  C39   C37  C35   120.16  3.000
 03R  H38   C38  C39   120.02  3.000
 03R  H38   C38  C36   119.60  3.000
 03R  C39   C38  C36   120.38  3.000
 03R  H39   C39  C38   120.26  3.000
 03R  H39   C39  C37   120.52  3.000
 03R  C38   C39  C37   119.21  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  H26   O26  C18  C12   180.00   0.0  0
 03R  CONST_62  H33   N33  C31  C27   180.00   0.0  0
 03R  CONST_63  H341  N34  C31  C27   180.00   0.0  0
 03R  Var_01    C12   C8   O4   C1     64.93  30.0  2
 03R  Var_02    C20   C15  O10  C5     59.66  30.0  2
 03R  Var_03    O25   C18  C12  C8   -156.61  30.0  2
 03R  Var_04    N33   C31  C27  C20   150.75  30.0  2
 03R  Var_05    C35   C32  C29  C22   141.45  30.0  2
 03R  Var_06    C32   C29  C22  C16   -73.48  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
 03R  plan-7  H26   0.020

