# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:17:17 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 4-{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5
#
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
 084  084  4-{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine  ligand  66  37  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_084
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
 084  C50   C  CH3   0  -0.650  -4.6395   3.2485  -1.6754
 084  C49   C  CH1   0  -0.162  -4.4682   2.2884  -0.4998
 084  N48   N  NH1   0  -0.662  -3.1399   1.7032  -0.4650
 084  C40   C  CR6   0   0.600  -2.0523   2.3184   0.0329
 084  N39   N  N     0  -0.466  -2.2122   3.5110   0.6192
 084  C38   C  CR16  0  -0.008  -1.1252   4.0492   1.1463
 084  C37   C  CR16  0  -0.395   0.1193   3.4474   1.1061
 084  C12   C  CR6   0   0.183   0.1842   2.2222   0.4407
 084  N41   N  N     0  -0.468  -0.8910   1.6670  -0.0989
 084  C1    C  CR5   0   0.282   1.4278   1.4614   0.3343
 084  C5    C  CR5   0   0.087   1.6745   0.1161   0.5036
 084  N4    N  N     0  -0.457   2.9950  -0.1351   0.2978
 084  C3    C  CR5   0   0.531   3.5569   1.0137   0.0092
 084  C10   C  CH1   0  -0.401   5.0093   1.1794  -0.2922
 084  C13   C  CH2   0  -0.401   5.8750   0.6004   0.8323
 084  C14   C  CH2   0  -0.299   7.3492   0.7158   0.4764
 084  N15   N  NH1   0  -0.596   7.6111   0.0294  -0.7758
 084  C16   C  CH2   0  -0.298   6.8768   0.6291  -1.8757
 084  C17   C  CH2   0  -0.404   5.3805   0.5183  -1.6257
 084  N2    N  NR5   0  -0.510   2.6482   2.0168   0.0197
 084  C6    C  CH3   0  -0.560   2.9015   3.3960  -0.3502
 084  C11   C  CR6   0   0.058   0.7685  -0.9727   0.8775
 084  C28   C  CR16  0  -0.333   1.0107  -2.2500   0.3802
 084  C29   C  CR6   0  -0.176   0.1829  -3.3131   0.7233
 084  C30   C  CR16  0  -0.302  -0.8951  -3.1187   1.5748
 084  C31   C  CR16  0  -0.229  -1.1296  -1.8492   2.0868
 084  C32   C  CR16  0  -0.295  -0.3072  -0.7893   1.7487
 084  C44   C  CT    0   1.051   0.4854  -4.6597   0.1463
 084  F45   F  F     0  -0.303  -0.3607  -5.6046   0.5657
 084  F46   F  F     0  -0.316   0.4262  -4.6503  -1.1943
 084  F47   F  F     0  -0.316   1.7216  -5.0717   0.4662
 084  C54   C  CR6   0   0.150  -5.4987   1.1830  -0.5095
 084  C60   C  CR16  0  -0.325  -6.3811   1.0385   0.5558
 084  C59   C  CR16  0  -0.238  -7.3361   0.0292   0.5575
 084  C58   C  CR16  0  -0.268  -7.4155  -0.8543  -0.5095
 084  C57   C  CR16  0  -0.238  -6.5373  -0.7201  -1.5779
 084  C56   C  CR16  0  -0.308  -5.5895   0.2935  -1.5793
 084  H501  H  HCH3  0   0.239  -3.8988   4.0466  -1.6242
 084  H502  H  HCH3  0   0.227  -4.5226   2.7351  -2.6303
 084  H503  H  HCH3  0   0.234  -5.6301   3.7042  -1.6558
 084  H49   H  HCH1  0   0.263  -4.5925   2.8595   0.4218
 084  H48   H  HNH1  0   0.394  -2.9765   0.8347  -0.9488
 084  H38   H  HCR6  0   0.270  -1.2512   5.0093   1.6353
 084  H37   H  HCR6  0   0.275   0.9758   3.8990   1.5829
 084  H10   H  HCH1  0   0.255   5.2439   2.2458  -0.3712
 084  H131  H  HCH2  0   0.238   5.6757   1.1253   1.7692
 084  H132  H  HCH2  0   0.225   5.6155  -0.4500   0.9853
 084  H141  H  HCH2  0   0.188   7.6225   1.7842   0.4361
 084  H142  H  HCH2  0   0.234   7.9562   0.2637   1.2635
 084  H15   H  HNH1  0   0.352   8.6019   0.0625  -0.9770
 084  H161  H  HCH2  0   0.189   7.1329   1.6921  -2.0219
 084  H162  H  HCH2  0   0.235   7.1375   0.1105  -2.8005
 084  H171  H  HCH2  0   0.226   5.0876  -0.5347  -1.5984
 084  H172  H  HCH2  0   0.238   4.8331   0.9871  -2.4470
 084  H61   H  HCH3  0   0.268   3.2670   3.9733   0.4976
 084  H62   H  HCH3  0   0.276   3.6346   3.4386  -1.1504
 084  H63   H  HCH3  0   0.279   1.9867   3.8515  -0.7162
 084  H28   H  HCR6  0   0.265   1.8514  -2.3994  -0.2860
 084  H30   H  HCR6  0   0.270  -1.5498  -3.9331   1.8517
 084  H31   H  HCR6  0   0.267  -1.9572  -1.6923   2.7652
 084  H32   H  HCR6  0   0.255  -0.4955   0.1828   2.1827
 084  H60   H  HCR6  0   0.253  -6.3232   1.7220   1.3945
 084  H59   H  HCR6  0   0.257  -8.0159  -0.0662   1.3944
 084  H58   H  HCR6  0   0.257  -8.1564  -1.6430  -0.5103
 084  H57   H  HCR6  0   0.257  -6.5928  -1.4038  -2.4152
 084  H56   H  HCR6  0   0.256  -4.9196   0.3849  -2.4271

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
 084  C50  C49   single    1.528  0.020  1.528
 084  C50  H501  single    0.970  0.020  1.090
 084  C50  H502  single    0.970  0.020  1.090
 084  C50  H503  single    0.970  0.020  1.090
 084  C49  N48   single    1.452  0.020  1.452
 084  C49  C54   single    1.511  0.020  1.511
 084  C49  H49   single    0.970  0.020  1.090
 084  N48  C40   single    1.345  0.020  1.345
 084  N48  H48   single    0.860  0.020  1.020
 084  C40  N39   aromatic  1.339  0.020  1.339
 084  C40  N41   aromatic  1.338  0.020  1.338
 084  N39  C38   aromatic  1.322  0.020  1.322
 084  C38  C37   aromatic  1.383  0.020  1.383
 084  C38  H38   single    0.930  0.020  1.080
 084  C37  C12   aromatic  1.396  0.020  1.396
 084  C37  H37   single    0.930  0.020  1.080
 084  C12  N41   aromatic  1.325  0.020  1.325
 084  C12  C1    single    1.462  0.020  1.462
 084  C1   C5    aromatic  1.378  0.020  1.378
 084  C1   N2    aromatic  1.377  0.020  1.377
 084  C5   N4    aromatic  1.360  0.020  1.360
 084  C5   C11   single    1.465  0.020  1.465
 084  N4   C3    aromatic  1.311  0.020  1.311
 084  C3   C10   single    1.493  0.020  1.493
 084  C3   N2    aromatic  1.353  0.020  1.353
 084  C10  C13   single    1.533  0.020  1.533
 084  C10  C17   single    1.534  0.020  1.534
 084  C10  H10   single    0.970  0.020  1.090
 084  C13  C14   single    1.521  0.020  1.521
 084  C13  H131  single    0.970  0.020  1.090
 084  C13  H132  single    0.970  0.020  1.090
 084  C14  N15   single    1.452  0.020  1.452
 084  C14  H141  single    0.970  0.020  1.090
 084  C14  H142  single    0.970  0.020  1.090
 084  N15  C16   single    1.452  0.020  1.452
 084  N15  H15   single    0.890  0.020  1.040
 084  C16  C17   single    1.521  0.020  1.521
 084  C16  H161  single    0.970  0.020  1.090
 084  C16  H162  single    0.970  0.020  1.090
 084  C17  H171  single    0.970  0.020  1.090
 084  C17  H172  single    0.970  0.020  1.090
 084  N2   C6    single    1.450  0.020  1.450
 084  C6   H61   single    0.970  0.020  1.090
 084  C6   H62   single    0.970  0.020  1.090
 084  C6   H63   single    0.970  0.020  1.090
 084  C11  C28   aromatic  1.392  0.020  1.392
 084  C11  C32   aromatic  1.396  0.020  1.396
 084  C28  C29   aromatic  1.390  0.020  1.390
 084  C28  H28   single    0.930  0.020  1.080
 084  C29  C30   aromatic  1.387  0.020  1.387
 084  C29  C44   single    1.496  0.020  1.496
 084  C30  C31   aromatic  1.389  0.020  1.389
 084  C30  H30   single    0.930  0.020  1.080
 084  C31  C32   aromatic  1.383  0.020  1.383
 084  C31  H31   single    0.930  0.020  1.080
 084  C32  H32   single    0.930  0.020  1.080
 084  C44  F45   single    1.336  0.020  1.336
 084  C44  F46   single    1.342  0.020  1.342
 084  C44  F47   single    1.342  0.020  1.342
 084  C54  C60   aromatic  1.391  0.020  1.391
 084  C54  C56   aromatic  1.394  0.020  1.394
 084  C60  C59   aromatic  1.390  0.020  1.390
 084  C60  H60   single    0.930  0.020  1.080
 084  C59  C58   aromatic  1.388  0.020  1.388
 084  C59  H59   single    0.930  0.020  1.080
 084  C58  C57   aromatic  1.389  0.020  1.389
 084  C58  H58   single    0.930  0.020  1.080
 084  C57  C56   aromatic  1.388  0.020  1.388
 084  C57  H57   single    0.930  0.020  1.080
 084  C56  H56   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
 084  H503  C50  H502  108.05  3.000
 084  H503  C50  H501  108.08  3.000
 084  H502  C50  H501  108.24  3.000
 084  H503  C50  C49   110.53  3.000
 084  H502  C50  C49   111.47  3.000
 084  H501  C50  C49   110.35  3.000
 084  H49   C49  C54   108.09  3.000
 084  H49   C49  N48   107.15  3.000
 084  C54   C49  N48   109.22  3.000
 084  H49   C49  C50   107.95  3.000
 084  C54   C49  C50   112.23  3.000
 084  N48   C49  C50   111.99  3.000
 084  H48   N48  C40   116.16  3.000
 084  H48   N48  C49   118.97  3.000
 084  C40   N48  C49   124.35  3.000
 084  N41   C40  N39   125.49  3.000
 084  N41   C40  N48   116.28  3.000
 084  N39   C40  N48   118.23  3.000
 084  C38   N39  C40   116.04  3.000
 084  H38   C38  C37   120.19  3.000
 084  H38   C38  N39   116.38  3.000
 084  C37   C38  N39   123.43  3.000
 084  H37   C37  C12   122.75  3.000
 084  H37   C37  C38   121.27  3.000
 084  C12   C37  C38   115.96  3.000
 084  C1    C12  N41   116.27  3.000
 084  C1    C12  C37   122.08  3.000
 084  N41   C12  C37   121.62  3.000
 084  C12   N41  C40   117.40  3.000
 084  N2    C1   C5    105.25  3.000
 084  N2    C1   C12   124.10  3.000
 084  C5    C1   C12   130.65  3.000
 084  C11   C5   N4    120.12  3.000
 084  C11   C5   C1    130.25  3.000
 084  N4    C5   C1    109.61  3.000
 084  C3    N4   C5    106.71  3.000
 084  N2    C3   C10   124.93  3.000
 084  N2    C3   N4    111.10  3.000
 084  C10   C3   N4    123.97  3.000
 084  H10   C10  C17   107.78  3.000
 084  H10   C10  C13   107.45  3.000
 084  C17   C10  C13   109.78  3.000
 084  H10   C10  C3    109.34  3.000
 084  C17   C10  C3    111.30  3.000
 084  C13   C10  C3    111.07  3.000
 084  H132  C13  H131  107.37  3.000
 084  H132  C13  C14   109.62  3.000
 084  H131  C13  C14   109.94  3.000
 084  H132  C13  C10   109.37  3.000
 084  H131  C13  C10   110.17  3.000
 084  C14   C13  C10   110.31  3.000
 084  H142  C14  H141  106.83  3.000
 084  H142  C14  N15   109.01  3.000
 084  H141  C14  N15   112.43  3.000
 084  H142  C14  C13   109.80  3.000
 084  H141  C14  C13   108.78  3.000
 084  N15   C14  C13   109.93  3.000
 084  H15   N15  C16   109.34  3.000
 084  H15   N15  C14   109.43  3.000
 084  C16   N15  C14   111.52  3.000
 084  H162  C16  H161  106.86  3.000
 084  H162  C16  C17   109.84  3.000
 084  H161  C16  C17   108.68  3.000
 084  H162  C16  N15   108.94  3.000
 084  H161  C16  N15   112.40  3.000
 084  C17   C16  N15   110.05  3.000
 084  H172  C17  H171  107.33  3.000
 084  H172  C17  C16   109.76  3.000
 084  H171  C17  C16   109.74  3.000
 084  H172  C17  C10   110.32  3.000
 084  H171  C17  C10   109.18  3.000
 084  C16   C17  C10   110.46  3.000
 084  C6    N2   C3    125.84  3.000
 084  C6    N2   C1    126.62  3.000
 084  C3    N2   C1    107.32  3.000
 084  H63   C6   H62   107.69  3.000
 084  H63   C6   H61   108.84  3.000
 084  H62   C6   H61   109.04  3.000
 084  H63   C6   N2    109.75  3.000
 084  H62   C6   N2    110.07  3.000
 084  H61   C6   N2    111.36  3.000
 084  C32   C11  C28   118.52  3.000
 084  C32   C11  C5    122.56  3.000
 084  C28   C11  C5    118.90  3.000
 084  H28   C28  C29   120.56  3.000
 084  H28   C28  C11   118.78  3.000
 084  C29   C28  C11   120.66  3.000
 084  C44   C29  C30   121.33  3.000
 084  C44   C29  C28   118.21  3.000
 084  C30   C29  C28   120.46  3.000
 084  H30   C30  C31   119.47  3.000
 084  H30   C30  C29   121.48  3.000
 084  C31   C30  C29   119.05  3.000
 084  H31   C31  C32   119.80  3.000
 084  H31   C31  C30   119.54  3.000
 084  C32   C31  C30   120.65  3.000
 084  H32   C32  C31   119.16  3.000
 084  H32   C32  C11   120.18  3.000
 084  C31   C32  C11   120.66  3.000
 084  F47   C44  F46   106.32  3.000
 084  F47   C44  F45   106.94  3.000
 084  F46   C44  F45   106.90  3.000
 084  F47   C44  C29   111.76  3.000
 084  F46   C44  C29   111.72  3.000
 084  F45   C44  C29   112.80  3.000
 084  C56   C54  C60   118.69  3.000
 084  C56   C54  C49   121.06  3.000
 084  C60   C54  C49   120.25  3.000
 084  H60   C60  C59   119.60  3.000
 084  H60   C60  C54   119.57  3.000
 084  C59   C60  C54   120.83  3.000
 084  H59   C59  C58   120.17  3.000
 084  H59   C59  C60   119.77  3.000
 084  C58   C59  C60   120.06  3.000
 084  H58   C58  C57   120.17  3.000
 084  H58   C58  C59   120.25  3.000
 084  C57   C58  C59   119.58  3.000
 084  H57   C57  C56   119.71  3.000
 084  H57   C57  C58   120.09  3.000
 084  C56   C57  C58   120.19  3.000
 084  H56   C56  C57   118.96  3.000
 084  H56   C56  C54   120.40  3.000
 084  C57   C56  C54   120.65  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
 084  CONST_01  C37  C38  N39  C40    0.00   0.0  0
 084  CONST_02  C37  C12  N41  C40    0.00   0.0  0
 084  CONST_03  C1   C12  N41  C40  180.00   0.0  0
 084  CONST_04  C12  N41  C40  N39    0.00   0.0  0
 084  CONST_05  C12  C37  C38  N39    0.00   0.0  0
 084  CONST_06  N41  C40  N39  C38    0.00   0.0  0
 084  CONST_07  N41  C12  C37  C38    0.00   0.0  0
 084  CONST_08  C1   C12  C37  C38  180.00   0.0  0
 084  CONST_11  N4   C5   C1   C12  180.00   0.0  0
 084  CONST_12  C11  C5   C1   C12    0.00   0.0  0
 084  CONST_13  C3   N2   C1   C12  180.00   0.0  0
 084  CONST_16  C3   N4   C5   C1     0.00   0.0  0
 084  CONST_19  N4   C3   N2   C1     0.00   0.0  0
 084  CONST_20  C3   N2   C1   C5     0.00   0.0  0
 084  CONST_21  N2   C3   N4   C5     0.00   0.0  0
 084  CONST_22  C29  C28  C11  C5   180.00   0.0  0
 084  CONST_23  C31  C32  C11  C5   180.00   0.0  0
 084  CONST_24  N2   C1   C5   N4     0.00   0.0  0
 084  CONST_27  C11  C5   N4   C3   180.00   0.0  0
 084  CONST_28  C11  C5   C1   N2   180.00   0.0  0
 084  CONST_29  C30  C29  C28  C11    0.00   0.0  0
 084  CONST_30  C30  C31  C32  C11    0.00   0.0  0
 084  CONST_31  C31  C32  C11  C28    0.00   0.0  0
 084  CONST_32  C31  C30  C29  C28    0.00   0.0  0
 084  CONST_33  C32  C11  C28  C29    0.00   0.0  0
 084  CONST_34  C32  C31  C30  C29    0.00   0.0  0
 084  CONST_35  C58  C59  C60  C54    0.00   0.0  0
 084  CONST_36  C58  C57  C56  C54    0.00   0.0  0
 084  CONST_37  C57  C56  C54  C60    0.00   0.0  0
 084  CONST_38  C57  C58  C59  C60    0.00   0.0  0
 084  CONST_39  C56  C54  C60  C59    0.00   0.0  0
 084  CONST_40  C56  C57  C58  C59    0.00   0.0  0
 084  CONST_41  C10  C3   N2   C1   180.00   0.0  0
 084  CONST_42  C10  C3   N4   C5   180.00   0.0  0
 084  CONST_43  C59  C60  C54  C49  180.00   0.0  0
 084  CONST_44  C57  C56  C54  C49  180.00   0.0  0
 084  CONST_45  C38  N39  C40  N48  180.00   0.0  0
 084  CONST_46  C12  N41  C40  N48  180.00   0.0  0
 084  CONST_47  C6   N2   C1   C12    0.00   0.0  0
 084  CONST_48  C6   N2   C1   C5   180.00   0.0  0
 084  CONST_49  C6   N2   C3   N4   180.00   0.0  0
 084  CONST_50  C6   N2   C3   C10    0.00   0.0  0
 084  CONST_51  C44  C29  C28  C11  180.00   0.0  0
 084  CONST_52  C44  C29  C30  C31  180.00   0.0  0
 084  CONST_53  H38  C38  N39  C40  180.00   0.0  0
 084  CONST_54  H37  C37  C38  N39  180.00   0.0  0
 084  CONST_55  H28  C28  C11  C5     0.00   0.0  0
 084  CONST_56  H32  C32  C11  C5     0.00   0.0  0
 084  CONST_57  H31  C31  C32  C11  180.00   0.0  0
 084  CONST_58  H30  C30  C29  C28  180.00   0.0  0
 084  CONST_59  H59  C59  C60  C54  180.00   0.0  0
 084  CONST_60  H57  C57  C56  C54  180.00   0.0  0
 084  CONST_61  H56  C56  C54  C60  180.00   0.0  0
 084  CONST_62  H58  C58  C59  C60  180.00   0.0  0
 084  CONST_63  H60  C60  C59  C58  180.00   0.0  0
 084  CONST_64  N39  C40  N48  C49    0.00   0.0  0
 084  CONST_65  N41  C40  N48  C49  180.00   0.0  0
 084  CONST_66  H48  N48  C40  N39  180.00   0.0  0
 084  Var_01    N15  C14  C13  C10  -57.73  30.0  1
 084  Var_02    N15  C16  C17  C10   57.11  30.0  1
 084  Var_03    C16  N15  C14  C13   62.30  30.0  1
 084  Var_04    C17  C16  N15  C14  -61.98  30.0  1
 084  Var_05    F45  C44  C29  C28  178.83  30.0  2
 084  Var_06    H61  C6   N2   C1    98.94  30.0  2

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
 084  chir_01  C49  C50  N48  C54  positiv
 084  chir_02  C10  C3   C13  C17  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
 084  plan-1  C12  0.020
 084  plan-1  C1   0.020
 084  plan-1  C5   0.020
 084  plan-1  N4   0.020
 084  plan-1  C3   0.020
 084  plan-1  C10  0.020
 084  plan-1  N2   0.020
 084  plan-1  C6   0.020
 084  plan-1  C11  0.020
 084  plan-2  N48  0.020
 084  plan-2  C40  0.020
 084  plan-2  N39  0.020
 084  plan-2  C38  0.020
 084  plan-2  C37  0.020
 084  plan-2  C12  0.020
 084  plan-2  N41  0.020
 084  plan-2  C1   0.020
 084  plan-2  H38  0.020
 084  plan-2  H37  0.020
 084  plan-3  C5   0.020
 084  plan-3  C11  0.020
 084  plan-3  C28  0.020
 084  plan-3  C29  0.020
 084  plan-3  C30  0.020
 084  plan-3  C31  0.020
 084  plan-3  C32  0.020
 084  plan-3  C44  0.020
 084  plan-3  H28  0.020
 084  plan-3  H30  0.020
 084  plan-3  H31  0.020
 084  plan-3  H32  0.020
 084  plan-4  C49  0.020
 084  plan-4  C54  0.020
 084  plan-4  C60  0.020
 084  plan-4  C59  0.020
 084  plan-4  C58  0.020
 084  plan-4  C57  0.020
 084  plan-4  C56  0.020
 084  plan-4  H60  0.020
 084  plan-4  H59  0.020
 084  plan-4  H58  0.020
 084  plan-4  H57  0.020
 084  plan-4  H56  0.020
 084  plan-5  C49  0.020
 084  plan-5  N48  0.020
 084  plan-5  C40  0.020
 084  plan-5  H48  0.020

