# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 07:50:58 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: ~{N}-[3-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)C(=O)Nc2cccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)c2
#
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
 L55  L55  ~{N}-[3-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide  ligand  62  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L55
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
 L55  N01   N  NH1   0  -0.746   -2.9550   1.2737  -0.5640
 L55  C02   C  CR6   0   0.397   -1.9092   2.1171  -0.9565
 L55  C03   C  CR16  0  -0.397   -0.8436   2.2432  -0.0632
 L55  C04   C  CR6   0   0.118    0.2460   3.0486  -0.3535
 L55  C05   C  CR16  0  -0.307    0.2824   3.7415  -1.5594
 L55  C06   C  CR16  0  -0.234   -0.7713   3.6163  -2.4496
 L55  C07   C  CR16  0  -0.319   -1.8674   2.8122  -2.1649
 L55  C08   C  CH2   0  -0.271    1.3870   3.1422   0.6139
 L55  O09   O  O2    0  -0.470    2.3503   2.1754   0.2195
 L55  C10   C  CR6   0   0.415    3.4672   2.0367   0.9631
 L55  C11   C  CR16  0  -0.404    3.7681   2.8182   2.0730
 L55  C12   C  CR16  0  -0.226    4.9571   2.5749   2.7524
 L55  C13   C  CR16  0  -0.380    5.8299   1.5862   2.3481
 L55  C14   C  CR6   0   0.400    5.5212   0.8017   1.2292
 L55  C15   C  CR16  0  -0.435    4.3368   1.0288   0.5390
 L55  N16   N  NH1   0  -0.770    6.4487  -0.1846   0.8884
 L55  C17   C  C     0   0.504    6.4746  -1.0128  -0.1906
 L55  O18   O  O     0  -0.469    5.6179  -1.0259  -1.0608
 L55  C19   C  CR5   0  -0.296    7.6300  -1.9145  -0.2430
 L55  C20   C  CR15  0  -0.069    8.7566  -2.0517   0.5945
 L55  N21   N  N     0  -0.270    9.5578  -3.0002   0.1618
 L55  N22   N  NR5   0  -0.266    8.9800  -3.4807  -0.9402
 L55  C23   C  CR15  0   0.095    7.8313  -2.8662  -1.2266
 L55  C24   C  CH3   0  -0.508    9.6182  -4.5445  -1.6795
 L55  C25   C  C     0   0.566   -4.1632   1.0844  -1.1418
 L55  O26   O  O     0  -0.456   -4.5583   1.6569  -2.1395
 L55  C27   C  CH2   0  -0.697   -5.0070   0.0478  -0.4289
 L55  S28   S  S2    0   0.072   -6.7038   0.2234  -1.0229
 L55  C29   C  CR6   0   0.221   -7.5214  -1.0182  -0.0880
 L55  N30   N  N     0  -0.441   -8.8196  -1.0875  -0.3529
 L55  C31   C  CR6   0   0.285   -9.5148  -2.0042   0.3121
 L55  C32   C  CR16  0  -0.395   -8.8926  -2.8350   1.2398
 L55  C33   C  CR6   0   0.299   -7.5307  -2.6816   1.4396
 L55  N34   N  N     0  -0.428   -6.8409  -1.7575   0.7642
 L55  C35   C  CH3   0  -0.720   -6.7656  -3.5389   2.3931
 L55  C36   C  CH3   0  -0.726  -10.9720  -2.1250   0.0089
 L55  H011  H  HNH1  0   0.424   -2.7850   0.7606   0.2885
 L55  H031  H  HCR6  0   0.270   -0.8702   1.7057   0.8789
 L55  H051  H  HCR6  0   0.256    1.1255   4.3784  -1.7972
 L55  H061  H  HCR6  0   0.262   -0.7496   4.1539  -3.3886
 L55  H071  H  HCR6  0   0.283   -2.6689   2.7372  -2.8803
 L55  H081  H  HCH2  0   0.244    1.8218   4.1470   0.5920
 L55  H082  H  HCH2  0   0.244    1.0434   2.9478   1.6353
 L55  H111  H  HCR6  0   0.280    3.1110   3.6033   2.4195
 L55  H121  H  HCR6  0   0.263    5.2021   3.1756   3.6186
 L55  H131  H  HCR6  0   0.267    6.7520   1.4199   2.8915
 L55  H151  H  HCR6  0   0.284    4.0682   0.4404  -0.3234
 L55  H161  H  HNH1  0   0.420    7.2188  -0.2627   1.5340
 L55  H201  H  HCR5  0   0.267    9.0169  -1.5026   1.4881
 L55  H231  H  HCR5  0   0.304    7.2292  -3.1426  -2.0768
 L55  H241  H  HCH3  0   0.267    9.7358  -5.4215  -1.0470
 L55  H243  H  HCH3  0   0.264    8.9984  -4.8040  -2.5323
 L55  H242  H  HCH3  0   0.267   10.5947  -4.2215  -2.0334
 L55  H271  H  HCH2  0   0.325   -4.6291  -0.9497  -0.6633
 L55  H272  H  HCH2  0   0.311   -4.9625   0.1690   0.6535
 L55  H321  H  HCR6  0   0.272   -9.4588  -3.5765   1.7861
 L55  H351  H  HCH3  0   0.265   -6.1456  -4.2475   1.8406
 L55  H352  H  HCH3  0   0.259   -6.0983  -2.9334   3.0053
 L55  H353  H  HCH3  0   0.252   -7.4272  -4.1054   3.0446
 L55  H361  H  HCH3  0   0.266  -11.1204  -2.8224  -0.8184
 L55  H363  H  HCH3  0   0.254  -11.5268  -2.5082   0.8634
 L55  H362  H  HCH3  0   0.258  -11.3905  -1.1657  -0.2892

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
 L55  C12  C13   aromatic  1.379  0.020  1.379
 L55  C12  C11   aromatic  1.391  0.020  1.391
 L55  C13  C14   aromatic  1.401  0.020  1.401
 L55  C11  C10   aromatic  1.390  0.020  1.390
 L55  C06  C05   aromatic  1.385  0.020  1.385
 L55  C06  C07   aromatic  1.389  0.020  1.389
 L55  C05  C04   aromatic  1.391  0.020  1.391
 L55  C14  N16   single    1.396  0.020  1.396
 L55  C14  C15   aromatic  1.390  0.020  1.390
 L55  C10  C15   aromatic  1.397  0.020  1.397
 L55  C10  O09   single    1.349  0.020  1.349
 L55  N16  C17   single    1.360  0.020  1.360
 L55  C07  C02   aromatic  1.395  0.020  1.395
 L55  C20  N21   aromatic  1.315  0.020  1.315
 L55  C20  C19   aromatic  1.410  0.020  1.410
 L55  N21  N22   aromatic  1.334  0.020  1.334
 L55  O09  C08   single    1.421  0.020  1.421
 L55  C35  C33   single    1.493  0.020  1.493
 L55  C04  C08   single    1.499  0.020  1.499
 L55  C04  C03   aromatic  1.386  0.020  1.386
 L55  C19  C17   single    1.467  0.020  1.467
 L55  C19  C23   aromatic  1.383  0.020  1.383
 L55  C17  O18   double    1.221  0.020  1.221
 L55  C02  C03   aromatic  1.396  0.020  1.396
 L55  C02  N01   single    1.400  0.020  1.400
 L55  N22  C23   aromatic  1.334  0.020  1.334
 L55  N22  C24   single    1.444  0.020  1.444
 L55  C33  C32   aromatic  1.385  0.020  1.385
 L55  C33  N34   aromatic  1.336  0.020  1.336
 L55  C32  C31   aromatic  1.392  0.020  1.392
 L55  N01  C25   single    1.353  0.020  1.353
 L55  N34  C29   aromatic  1.317  0.020  1.317
 L55  C31  C36   single    1.493  0.020  1.493
 L55  C31  N30   aromatic  1.329  0.020  1.329
 L55  C25  O26   double    1.216  0.020  1.216
 L55  C25  C27   single    1.515  0.020  1.515
 L55  C29  N30   aromatic  1.327  0.020  1.327
 L55  C29  S28   single    1.756  0.020  1.756
 L55  C27  S28   single    1.806  0.020  1.806
 L55  N01  H011  single    0.860  0.020  1.020
 L55  C03  H031  single    0.930  0.020  1.080
 L55  C05  H051  single    0.930  0.020  1.080
 L55  C06  H061  single    0.930  0.020  1.080
 L55  C07  H071  single    0.930  0.020  1.080
 L55  C08  H081  single    0.970  0.020  1.090
 L55  C08  H082  single    0.970  0.020  1.090
 L55  C11  H111  single    0.930  0.020  1.080
 L55  C12  H121  single    0.930  0.020  1.080
 L55  C13  H131  single    0.930  0.020  1.080
 L55  C15  H151  single    0.930  0.020  1.080
 L55  N16  H161  single    0.860  0.020  1.020
 L55  C20  H201  single    0.930  0.020  1.080
 L55  C23  H231  single    0.930  0.020  1.080
 L55  C24  H241  single    0.970  0.020  1.090
 L55  C24  H243  single    0.970  0.020  1.090
 L55  C24  H242  single    0.970  0.020  1.090
 L55  C27  H271  single    0.970  0.020  1.090
 L55  C27  H272  single    0.970  0.020  1.090
 L55  C32  H321  single    0.930  0.020  1.080
 L55  C35  H351  single    0.970  0.020  1.090
 L55  C35  H352  single    0.970  0.020  1.090
 L55  C35  H353  single    0.970  0.020  1.090
 L55  C36  H361  single    0.970  0.020  1.090
 L55  C36  H363  single    0.970  0.020  1.090
 L55  C36  H362  single    0.970  0.020  1.090

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
 L55  H011  N01  C25   116.11  3.000
 L55  H011  N01  C02   114.67  3.000
 L55  C25   N01  C02   129.19  3.000
 L55  C07   C02  C03   119.11  3.000
 L55  C03   C02  N01   116.44  3.000
 L55  C07   C02  N01   124.45  3.000
 L55  H031  C03  C04   119.28  3.000
 L55  H031  C03  C02   119.48  3.000
 L55  C04   C03  C02   121.24  3.000
 L55  C08   C04  C05   120.56  3.000
 L55  C08   C04  C03   119.98  3.000
 L55  C05   C04  C03   119.45  3.000
 L55  H051  C05  C06   120.28  3.000
 L55  H051  C05  C04   120.24  3.000
 L55  C06   C05  C04   119.48  3.000
 L55  H061  C06  C07   118.77  3.000
 L55  H061  C06  C05   119.83  3.000
 L55  C07   C06  C05   121.40  3.000
 L55  H071  C07  C06   119.44  3.000
 L55  H071  C07  C02   121.23  3.000
 L55  C06   C07  C02   119.33  3.000
 L55  H082  C08  H081  107.83  3.000
 L55  H082  C08  O09   110.55  3.000
 L55  H081  C08  O09   110.47  3.000
 L55  H082  C08  C04   110.61  3.000
 L55  H081  C08  C04   110.28  3.000
 L55  O09   C08  C04   107.13  3.000
 L55  C10   O09  C08   118.58  3.000
 L55  C15   C10  C11   120.87  3.000
 L55  C15   C10  O09   114.98  3.000
 L55  C11   C10  O09   124.15  3.000
 L55  H111  C11  C12   119.35  3.000
 L55  H111  C11  C10   122.19  3.000
 L55  C12   C11  C10   118.47  3.000
 L55  H121  C12  C13   119.29  3.000
 L55  H121  C12  C11   119.17  3.000
 L55  C13   C12  C11   121.54  3.000
 L55  H131  C13  C14   120.15  3.000
 L55  H131  C13  C12   120.11  3.000
 L55  C14   C13  C12   119.74  3.000
 L55  N16   C14  C15   124.08  3.000
 L55  C15   C14  C13   119.54  3.000
 L55  N16   C14  C13   116.37  3.000
 L55  H151  C15  C14   121.37  3.000
 L55  H151  C15  C10   118.78  3.000
 L55  C14   C15  C10   119.85  3.000
 L55  H161  N16  C17   116.51  3.000
 L55  H161  N16  C14   113.95  3.000
 L55  C17   N16  C14   129.52  3.000
 L55  C19   C17  O18   121.38  3.000
 L55  O18   C17  N16   123.94  3.000
 L55  C19   C17  N16   114.68  3.000
 L55  C23   C19  C20   103.83  3.000
 L55  C23   C19  C17   124.26  3.000
 L55  C20   C19  C17   131.90  3.000
 L55  H201  C20  N21   119.46  3.000
 L55  H201  C20  C19   129.34  3.000
 L55  N21   C20  C19   111.19  3.000
 L55  N22   N21  C20   105.53  3.000
 L55  C24   N22  C23   127.59  3.000
 L55  C24   N22  N21   119.80  3.000
 L55  C23   N22  N21   112.61  3.000
 L55  H231  C23  N22   122.16  3.000
 L55  H231  C23  C19   131.00  3.000
 L55  N22   C23  C19   106.83  3.000
 L55  H242  C24  H243  109.14  3.000
 L55  H242  C24  H241  109.37  3.000
 L55  H243  C24  H241  109.02  3.000
 L55  H242  C24  N22   110.15  3.000
 L55  H243  C24  N22   109.02  3.000
 L55  H241  C24  N22   110.12  3.000
 L55  C27   C25  O26   121.82  3.000
 L55  C27   C25  N01   113.09  3.000
 L55  O26   C25  N01   125.08  3.000
 L55  H272  C27  H271  107.49  3.000
 L55  H272  C27  S28   110.74  3.000
 L55  H271  C27  S28   110.07  3.000
 L55  H272  C27  C25   111.62  3.000
 L55  H271  C27  C25   109.34  3.000
 L55  S28   C27  C25   107.57  3.000
 L55  C29   S28  C27   101.16  3.000
 L55  N34   C29  N30   127.24  3.000
 L55  N30   C29  S28   112.71  3.000
 L55  N34   C29  S28   120.04  3.000
 L55  C31   N30  C29   116.62  3.000
 L55  C36   C31  C32   121.54  3.000
 L55  C36   C31  N30   117.69  3.000
 L55  C32   C31  N30   120.76  3.000
 L55  H321  C32  C33   121.20  3.000
 L55  H321  C32  C31   120.80  3.000
 L55  C33   C32  C31   118.00  3.000
 L55  C35   C33  N34   117.08  3.000
 L55  N34   C33  C32   120.74  3.000
 L55  C35   C33  C32   122.17  3.000
 L55  C33   N34  C29   116.64  3.000
 L55  H353  C35  H352  108.99  3.000
 L55  H353  C35  H351  108.08  3.000
 L55  H352  C35  H351  107.29  3.000
 L55  H353  C35  C33   111.71  3.000
 L55  H352  C35  C33   110.71  3.000
 L55  H351  C35  C33   109.91  3.000
 L55  H362  C36  H363  109.23  3.000
 L55  H362  C36  H361  107.65  3.000
 L55  H363  C36  H361  107.49  3.000
 L55  H362  C36  C31   111.07  3.000
 L55  H363  C36  C31   111.50  3.000
 L55  H361  C36  C31   109.76  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
 L55  CONST_01  C05   C06  C07  C02    0.00   0.0  0
 L55  CONST_02  C05   C04  C03  C02    0.00   0.0  0
 L55  CONST_03  C06   C05  C04  C03    0.00   0.0  0
 L55  CONST_04  C06   C07  C02  C03    0.00   0.0  0
 L55  CONST_05  C07   C06  C05  C04    0.00   0.0  0
 L55  CONST_06  C07   C02  C03  C04    0.00   0.0  0
 L55  CONST_07  C13   C12  C11  C10    0.00   0.0  0
 L55  CONST_08  C13   C14  C15  C10    0.00   0.0  0
 L55  CONST_09  C14   C13  C12  C11    0.00   0.0  0
 L55  CONST_10  C14   C15  C10  C11    0.00   0.0  0
 L55  CONST_11  C15   C14  C13  C12    0.00   0.0  0
 L55  CONST_12  C15   C10  C11  C12    0.00   0.0  0
 L55  CONST_13  N22   N21  C20  C19    0.00   0.0  0
 L55  CONST_14  N21   N22  C23  C19    0.00   0.0  0
 L55  CONST_15  C23   N22  N21  C20    0.00   0.0  0
 L55  CONST_16  N22   C23  C19  C20    0.00   0.0  0
 L55  CONST_17  C23   C19  C20  N21    0.00   0.0  0
 L55  CONST_18  C32   C33  N34  C29    0.00   0.0  0
 L55  CONST_19  C32   C31  N30  C29    0.00   0.0  0
 L55  CONST_20  C33   C32  C31  N30    0.00   0.0  0
 L55  CONST_21  C33   N34  C29  N30    0.00   0.0  0
 L55  CONST_22  N34   C33  C32  C31    0.00   0.0  0
 L55  CONST_23  N34   C29  N30  C31    0.00   0.0  0
 L55  CONST_24  C06   C07  C02  N01  180.00   0.0  0
 L55  CONST_25  C04   C03  C02  N01  180.00   0.0  0
 L55  CONST_26  C08   C04  C03  C02  180.00   0.0  0
 L55  CONST_27  C08   C04  C05  C06  180.00   0.0  0
 L55  CONST_28  C12   C11  C10  O09  180.00   0.0  0
 L55  CONST_29  C14   C15  C10  O09  180.00   0.0  0
 L55  CONST_30  N16   C14  C15  C10  180.00   0.0  0
 L55  CONST_31  N16   C14  C13  C12  180.00   0.0  0
 L55  CONST_32  N21   C20  C19  C17  180.00   0.0  0
 L55  CONST_33  N22   C23  C19  C17  180.00   0.0  0
 L55  CONST_34  C24   N22  C23  C19  180.00   0.0  0
 L55  CONST_35  C24   N22  N21  C20  180.00   0.0  0
 L55  CONST_36  C33   N34  C29  S28  180.00   0.0  0
 L55  CONST_37  C31   N30  C29  S28  180.00   0.0  0
 L55  CONST_38  C35   C33  N34  C29  180.00   0.0  0
 L55  CONST_39  C36   C31  N30  C29  180.00   0.0  0
 L55  CONST_40  C35   C33  C32  C31  180.00   0.0  0
 L55  CONST_41  C36   C31  C32  C33  180.00   0.0  0
 L55  CONST_42  H061  C06  C07  C02  180.00   0.0  0
 L55  CONST_43  H051  C05  C04  C03  180.00   0.0  0
 L55  CONST_44  H071  C07  C02  C03  180.00   0.0  0
 L55  CONST_45  H031  C03  C04  C05  180.00   0.0  0
 L55  CONST_46  H121  C12  C11  C10  180.00   0.0  0
 L55  CONST_47  H131  C13  C12  C11  180.00   0.0  0
 L55  CONST_48  H151  C15  C10  C11  180.00   0.0  0
 L55  CONST_49  H111  C11  C12  C13  180.00   0.0  0
 L55  CONST_50  H231  C23  C19  C20  180.00   0.0  0
 L55  CONST_51  H201  C20  N21  N22  180.00   0.0  0
 L55  CONST_52  H321  C32  C31  N30  180.00   0.0  0
 L55  CONST_53  C19   C17  N16  C14  180.00   0.0  0
 L55  CONST_54  C25   N01  C02  C03  180.00   0.0  0
 L55  CONST_55  C25   N01  C02  C07    0.00   0.0  0
 L55  CONST_56  C17   N16  C14  C13  180.00   0.0  0
 L55  CONST_57  C17   N16  C14  C15    0.00   0.0  0
 L55  CONST_58  H011  N01  C02  C03    0.00   0.0  0
 L55  CONST_59  H161  N16  C14  C13    0.00   0.0  0
 L55  CONST_60  O26   C25  N01  C02    0.00   0.0  0
 L55  CONST_61  C27   C25  N01  C02  180.00   0.0  0
 L55  CONST_62  O18   C17  N16  C14    0.00   0.0  0
 L55  Var_01    O09   C08  C04  C03   93.36  30.0  2
 L55  Var_02    C11   C10  O09  C08   -2.57  30.0  2
 L55  Var_03    C20   C19  C17  N16   -2.84  30.0  3
 L55  Var_04    N34   C29  S28  C27   -0.07  30.0  3
 L55  Var_05    H241  C24  N22  N21   59.97  30.0  2
 L55  Var_06    H361  C36  C31  N30   88.31  30.0  2
 L55  Var_07    H351  C35  C33  C32  106.96  30.0  2
 L55  Var_08    H271  C27  S28  C29   61.70  30.0  1
 L55  Var_09    S28   C27  C25  N01  165.13  30.0  3

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
 L55  plan-1  C17   0.020
 L55  plan-1  C19   0.020
 L55  plan-1  C20   0.020
 L55  plan-1  N21   0.020
 L55  plan-1  N22   0.020
 L55  plan-1  C23   0.020
 L55  plan-1  C24   0.020
 L55  plan-1  H201  0.020
 L55  plan-1  H231  0.020
 L55  plan-2  N01   0.020
 L55  plan-2  C02   0.020
 L55  plan-2  C03   0.020
 L55  plan-2  C04   0.020
 L55  plan-2  C05   0.020
 L55  plan-2  C06   0.020
 L55  plan-2  C07   0.020
 L55  plan-2  C08   0.020
 L55  plan-2  H031  0.020
 L55  plan-2  H051  0.020
 L55  plan-2  H061  0.020
 L55  plan-2  H071  0.020
 L55  plan-3  O09   0.020
 L55  plan-3  C10   0.020
 L55  plan-3  C11   0.020
 L55  plan-3  C12   0.020
 L55  plan-3  C13   0.020
 L55  plan-3  C14   0.020
 L55  plan-3  C15   0.020
 L55  plan-3  N16   0.020
 L55  plan-3  H111  0.020
 L55  plan-3  H121  0.020
 L55  plan-3  H131  0.020
 L55  plan-3  H151  0.020
 L55  plan-4  S28   0.020
 L55  plan-4  C29   0.020
 L55  plan-4  N30   0.020
 L55  plan-4  C31   0.020
 L55  plan-4  C32   0.020
 L55  plan-4  C33   0.020
 L55  plan-4  N34   0.020
 L55  plan-4  C35   0.020
 L55  plan-4  C36   0.020
 L55  plan-4  H321  0.020
 L55  plan-5  C14   0.020
 L55  plan-5  N16   0.020
 L55  plan-5  C17   0.020
 L55  plan-5  O18   0.020
 L55  plan-5  C19   0.020
 L55  plan-5  H161  0.020
 L55  plan-6  N01   0.020
 L55  plan-6  C02   0.020
 L55  plan-6  C25   0.020
 L55  plan-6  O26   0.020
 L55  plan-6  C27   0.020
 L55  plan-6  H011  0.020

