# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 21:51:30 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-(4-carbamimidoylbenzyl)-2-{2-hydroxy-6-methyl-3-[(naphthalen-1-ylsulfonyl)amino]phenyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(N[S](=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc4ccc(cc4)C(N)=N
#
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
 UNB  UNB  N-(4-carbamimidoylbenzyl)-2-{2-hydroxy-6-methyl-3-[(naphthalen-1-ylsulfonyl)amino]phenyl}acetamide  ligand  62  36  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UNB
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
 UNB  C1    C  CR66  0   0.227   4.3372  -0.6132   0.2133
 UNB  C2    C  CR6   0  -0.274   4.0769   0.5542   0.9912
 UNB  C3    C  CR66  0   0.094   4.8197  -0.4112  -1.1094
 UNB  C4    C  CR16  0  -0.338   4.1413  -1.9460   0.6477
 UNB  S5    S  S     0   1.352   3.4032   0.4687   2.6353
 UNB  C6    C  CR16  0  -0.233   4.2752   1.8131   0.4860
 UNB  C7    C  CR16  0  -0.291   5.0191   0.8995  -1.6001
 UNB  C8    C  CR16  0  -0.304   5.0939  -1.5249  -1.9367
 UNB  C9    C  CR16  0  -0.240   4.4115  -3.0024  -0.1797
 UNB  N10   N  NC1   0  -0.783   1.7991   0.0543   2.4610
 UNB  O11   O  OS    0  -0.638   3.4291   1.8100   3.1899
 UNB  O12   O  OS    0  -0.653   4.0211  -0.6126   3.3851
 UNB  C13   C  CR16  0  -0.253   4.7538   1.9892  -0.8232
 UNB  C14   C  CR16  0  -0.258   4.8939  -2.7986  -1.4855
 UNB  C15   C  CR6   0   0.151   1.0064   0.8981   1.6388
 UNB  C16   C  CR6   0   0.355   0.7192   0.5169   0.3229
 UNB  C17   C  CR16  0  -0.255   0.5061   2.0904   2.1345
 UNB  C18   C  CR6   0  -0.032  -0.0258   1.3648  -0.5056
 UNB  O19   O  OH1   0  -0.645   1.1914  -0.6656  -0.0942
 UNB  C20   C  CR16  0  -0.336  -0.2638   2.9093   1.3266
 UNB  C21   C  CR6   0   0.070  -0.5386   2.5612   0.0067
 UNB  C22   C  CH2   0  -0.689  -0.2132   0.9895  -1.9595
 UNB  C23   C  CH3   0  -0.753  -1.3774   3.4750  -0.8413
 UNB  C24   C  C     0   0.611  -1.1613  -0.1795  -2.0944
 UNB  N25   N  NH1   0  -0.605  -2.3480   0.0692  -2.6437
 UNB  O26   O  O     0  -0.526  -0.8289  -1.2948  -1.6784
 UNB  C27   C  CH2   0  -0.395  -3.4239  -0.8959  -2.7480
 UNB  C28   C  CR6   0   0.118  -4.4828  -0.6723  -1.6983
 UNB  C29   C  CR16  0  -0.296  -5.7871  -0.3548  -2.0606
 UNB  C30   C  CR16  0  -0.274  -4.1707  -0.7648  -0.3443
 UNB  C31   C  CR16  0  -0.259  -6.7593  -0.1359  -1.0967
 UNB  C32   C  CR16  0  -0.276  -5.1368  -0.5347   0.6214
 UNB  C33   C  CR6   0   0.036  -6.4447  -0.2140   0.2563
 UNB  C34   C  C     0   0.331  -7.5062   0.0302   1.2714
 UNB  N35   N  NH2   0  -0.821  -7.0585   0.4394   2.4954
 UNB  N36   N  N     0  -0.651  -8.7220  -0.1981   0.9518
 UNB  H4    H  HCR6  0   0.253   3.7888  -2.1611   1.6439
 UNB  H6    H  HCR6  0   0.287   4.0691   2.6868   1.0870
 UNB  H7    H  HCR6  0   0.269   5.3859   1.0268  -2.6112
 UNB  H8    H  HCR6  0   0.262   5.4636  -1.3470  -2.9392
 UNB  H9    H  HCR6  0   0.266   4.2513  -4.0104   0.1795
 UNB  H10   H  HNC1  0   0.413   1.6849  -0.9375   2.2710
 UNB  H13   H  HCR6  0   0.272   4.9064   2.9900  -1.2023
 UNB  H14   H  HCR6  0   0.263   5.1033  -3.6471  -2.1231
 UNB  H17   H  HCR6  0   0.261   0.7034   2.3655   3.1615
 UNB  H19   H  HOH1  0   0.475   0.5787  -1.0451  -0.7693
 UNB  H20   H  HCR6  0   0.248  -0.6618   3.8321   1.7287
 UNB  H221  H  HCH2  0   0.292  -0.5512   1.8481  -2.5363
 UNB  H222  H  HCH2  0   0.307   0.7456   0.6888  -2.3923
 UNB  H231  H  HCH3  0   0.254  -0.8193   3.8627  -1.6955
 UNB  H232  H  HCH3  0   0.241  -2.2579   2.9648  -1.2364
 UNB  H233  H  HCH3  0   0.260  -1.7256   4.3291  -0.2634
 UNB  H25   H  HNH1  0   0.414  -2.5505   1.0099  -2.9434
 UNB  H271  H  HCH2  0   0.281  -3.8601  -0.8179  -3.7439
 UNB  H272  H  HCH2  0   0.279  -2.9995  -1.8954  -2.6608
 UNB  H29   H  HCR6  0   0.258  -6.0477  -0.2692  -3.1088
 UNB  H30   H  HCR6  0   0.255  -3.1674  -1.0300  -0.0338
 UNB  H31   H  HCR6  0   0.256  -7.7687   0.1135  -1.3942
 UNB  H32   H  HCR6  0   0.259  -4.8645  -0.6320   1.6646
 UNB  H351  H  HNH2  0   0.391  -7.7512   0.7534   3.1567
 UNB  H352  H  HNH2  0   0.395  -6.1981   0.9608   2.5395
 UNB  H36   H  H     0   0.324  -9.3521   0.0389   1.7136

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
 UNB  C1   C2    aromatic  1.427  0.020  1.427
 UNB  C1   C3    aromatic  1.422  0.020  1.422
 UNB  C1   C4    aromatic  1.415  0.020  1.415
 UNB  C2   S5    single    1.779  0.020  1.779
 UNB  C2   C6    aromatic  1.371  0.020  1.371
 UNB  C3   C7    aromatic  1.414  0.020  1.414
 UNB  C3   C8    aromatic  1.414  0.020  1.414
 UNB  C4   C9    aromatic  1.369  0.020  1.369
 UNB  C4   H4    single    0.930  0.020  1.080
 UNB  S5   N10   single    1.666  0.020  1.666
 UNB  S5   O11   double    1.452  0.020  1.452
 UNB  S5   O12   double    1.454  0.020  1.454
 UNB  C6   C13   aromatic  1.405  0.020  1.405
 UNB  C6   H6    single    0.930  0.020  1.080
 UNB  C7   C13   aromatic  1.364  0.020  1.364
 UNB  C7   H7    single    0.930  0.020  1.080
 UNB  C8   C14   aromatic  1.366  0.020  1.366
 UNB  C8   H8    single    0.930  0.020  1.080
 UNB  C9   C14   aromatic  1.407  0.020  1.407
 UNB  C9   H9    single    0.930  0.020  1.080
 UNB  N10  C15   single    1.420  0.020  1.420
 UNB  N10  H10   single    0.890  0.020  1.040
 UNB  C13  H13   single    0.930  0.020  1.080
 UNB  C14  H14   single    0.930  0.020  1.080
 UNB  C15  C16   aromatic  1.400  0.020  1.400
 UNB  C15  C17   aromatic  1.385  0.020  1.385
 UNB  C16  C18   aromatic  1.400  0.020  1.400
 UNB  C16  O19   single    1.340  0.020  1.340
 UNB  C17  C20   aromatic  1.384  0.020  1.384
 UNB  C17  H17   single    0.930  0.020  1.080
 UNB  C18  C21   aromatic  1.399  0.020  1.399
 UNB  C18  C22   single    1.513  0.020  1.513
 UNB  O19  H19   single    0.850  0.020  0.980
 UNB  C20  C21   aromatic  1.392  0.020  1.392
 UNB  C20  H20   single    0.930  0.020  1.080
 UNB  C21  C23   single    1.503  0.020  1.503
 UNB  C22  C24   single    1.511  0.020  1.511
 UNB  C22  H221  single    0.970  0.020  1.090
 UNB  C22  H222  single    0.970  0.020  1.090
 UNB  C23  H231  single    0.970  0.020  1.090
 UNB  C23  H232  single    0.970  0.020  1.090
 UNB  C23  H233  single    0.970  0.020  1.090
 UNB  C24  N25   single    1.331  0.020  1.331
 UNB  C24  O26   double    1.236  0.020  1.236
 UNB  N25  C27   single    1.449  0.020  1.449
 UNB  N25  H25   single    0.860  0.020  1.020
 UNB  C27  C28   single    1.508  0.020  1.508
 UNB  C27  H271  single    0.970  0.020  1.090
 UNB  C27  H272  single    0.970  0.020  1.090
 UNB  C28  C29   aromatic  1.390  0.020  1.390
 UNB  C28  C30   aromatic  1.393  0.020  1.393
 UNB  C29  C31   aromatic  1.387  0.020  1.387
 UNB  C29  H29   single    0.930  0.020  1.080
 UNB  C30  C32   aromatic  1.385  0.020  1.385
 UNB  C30  H30   single    0.930  0.020  1.080
 UNB  C31  C33   aromatic  1.391  0.020  1.391
 UNB  C31  H31   single    0.930  0.020  1.080
 UNB  C32  C33   aromatic  1.395  0.020  1.395
 UNB  C32  H32   single    0.930  0.020  1.080
 UNB  C33  C34   single    1.489  0.020  1.489
 UNB  C34  N35   single    1.366  0.020  1.366
 UNB  C34  N36   double    1.278  0.020  1.278
 UNB  N35  H351  single    0.890  0.020  1.040
 UNB  N35  H352  single    0.890  0.020  1.040
 UNB  N36  H36   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
 UNB  C4    C1   C3    117.78  3.000
 UNB  C4    C1   C2    125.31  3.000
 UNB  C3    C1   C2    116.91  3.000
 UNB  C6    C2   S5    116.07  3.000
 UNB  C6    C2   C1    121.61  3.000
 UNB  S5    C2   C1    122.25  3.000
 UNB  C8    C3   C7    119.99  3.000
 UNB  C8    C3   C1    119.86  3.000
 UNB  C7    C3   C1    120.15  3.000
 UNB  H4    C4   C9    117.97  3.000
 UNB  H4    C4   C1    121.10  3.000
 UNB  C9    C4   C1    120.92  3.000
 UNB  O12   S5   O11   118.85  3.000
 UNB  O12   S5   N10   106.15  3.000
 UNB  O11   S5   N10   106.68  3.000
 UNB  O12   S5   C2    110.58  3.000
 UNB  O11   S5   C2    107.58  3.000
 UNB  N10   S5   C2    106.26  3.000
 UNB  H6    C6   C13   118.82  3.000
 UNB  H6    C6   C2    120.67  3.000
 UNB  C13   C6   C2    120.51  3.000
 UNB  H7    C7   C13   120.24  3.000
 UNB  H7    C7   C3    118.74  3.000
 UNB  C13   C7   C3    121.03  3.000
 UNB  H8    C8   C14   120.58  3.000
 UNB  H8    C8   C3    118.57  3.000
 UNB  C14   C8   C3    120.85  3.000
 UNB  H9    C9   C14   119.59  3.000
 UNB  H9    C9   C4    119.28  3.000
 UNB  C14   C9   C4    121.13  3.000
 UNB  H10   N10  C15   114.13  3.000
 UNB  H10   N10  S5    111.75  3.000
 UNB  C15   N10  S5    116.76  3.000
 UNB  H13   C13  C7    120.82  3.000
 UNB  H13   C13  C6    119.39  3.000
 UNB  C7    C13  C6    119.79  3.000
 UNB  H14   C14  C9    119.99  3.000
 UNB  H14   C14  C8    120.55  3.000
 UNB  C9    C14  C8    119.46  3.000
 UNB  C17   C15  C16   119.79  3.000
 UNB  C17   C15  N10   120.40  3.000
 UNB  C16   C15  N10   119.81  3.000
 UNB  O19   C16  C18   122.53  3.000
 UNB  O19   C16  C15   117.43  3.000
 UNB  C18   C16  C15   120.04  3.000
 UNB  H17   C17  C20   120.35  3.000
 UNB  H17   C17  C15   119.54  3.000
 UNB  C20   C17  C15   120.09  3.000
 UNB  C22   C18  C21   121.24  3.000
 UNB  C22   C18  C16   118.96  3.000
 UNB  C21   C18  C16   119.75  3.000
 UNB  H19   O19  C16   109.47  3.000
 UNB  H20   C20  C21   119.52  3.000
 UNB  H20   C20  C17   119.48  3.000
 UNB  C21   C20  C17   121.00  3.000
 UNB  C23   C21  C20   119.54  3.000
 UNB  C23   C21  C18   121.21  3.000
 UNB  C20   C21  C18   119.25  3.000
 UNB  H222  C22  H221  106.22  3.000
 UNB  H222  C22  C24   107.57  3.000
 UNB  H221  C22  C24   111.61  3.000
 UNB  H222  C22  C18   109.86  3.000
 UNB  H221  C22  C18   110.61  3.000
 UNB  C24   C22  C18   110.81  3.000
 UNB  H233  C23  H232  107.51  3.000
 UNB  H233  C23  H231  107.48  3.000
 UNB  H232  C23  H231  107.17  3.000
 UNB  H233  C23  C21   110.87  3.000
 UNB  H232  C23  C21   111.73  3.000
 UNB  H231  C23  C21   111.85  3.000
 UNB  O26   C24  N25   123.18  3.000
 UNB  O26   C24  C22   119.95  3.000
 UNB  N25   C24  C22   116.85  3.000
 UNB  H25   N25  C27   116.81  3.000
 UNB  H25   N25  C24   118.44  3.000
 UNB  C27   N25  C24   124.56  3.000
 UNB  H272  C27  H271  107.14  3.000
 UNB  H272  C27  C28   110.73  3.000
 UNB  H271  C27  C28   110.15  3.000
 UNB  H272  C27  N25   108.42  3.000
 UNB  H271  C27  N25   108.37  3.000
 UNB  C28   C27  N25   111.87  3.000
 UNB  C30   C28  C29   118.60  3.000
 UNB  C30   C28  C27   120.64  3.000
 UNB  C29   C28  C27   120.75  3.000
 UNB  H29   C29  C31   119.43  3.000
 UNB  H29   C29  C28   119.72  3.000
 UNB  C31   C29  C28   120.84  3.000
 UNB  H30   C30  C32   119.13  3.000
 UNB  H30   C30  C28   120.17  3.000
 UNB  C32   C30  C28   120.70  3.000
 UNB  H31   C31  C33   119.45  3.000
 UNB  H31   C31  C29   119.97  3.000
 UNB  C33   C31  C29   120.58  3.000
 UNB  H32   C32  C33   120.57  3.000
 UNB  H32   C32  C30   118.78  3.000
 UNB  C33   C32  C30   120.63  3.000
 UNB  C34   C33  C32   121.85  3.000
 UNB  C34   C33  C31   119.51  3.000
 UNB  C32   C33  C31   118.64  3.000
 UNB  N36   C34  N35   126.13  3.000
 UNB  N36   C34  C33   118.59  3.000
 UNB  N35   C34  C33   115.24  3.000
 UNB  H352  N35  H351  113.40  3.000
 UNB  H352  N35  C34   118.32  3.000
 UNB  H351  N35  C34   117.13  3.000
 UNB  H36   N36  C34   111.14  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
 UNB  CONST_01  C13   C6   C2   C1      0.00   0.0  0
 UNB  CONST_02  C13   C7   C3   C1      0.00   0.0  0
 UNB  CONST_03  C14   C8   C3   C1      0.00   0.0  0
 UNB  CONST_04  C14   C9   C4   C1      0.00   0.0  0
 UNB  CONST_05  C7    C3   C1   C2      0.00   0.0  0
 UNB  CONST_06  C8    C3   C1   C2    180.00   0.0  0
 UNB  CONST_07  C9    C4   C1   C2    180.00   0.0  0
 UNB  CONST_08  C7    C13  C6   C2      0.00   0.0  0
 UNB  CONST_09  C6    C2   C1   C3      0.00   0.0  0
 UNB  CONST_10  C9    C4   C1   C3      0.00   0.0  0
 UNB  CONST_11  C6    C13  C7   C3      0.00   0.0  0
 UNB  CONST_12  C9    C14  C8   C3      0.00   0.0  0
 UNB  CONST_13  C6    C2   C1   C4    180.00   0.0  0
 UNB  CONST_14  C7    C3   C1   C4    180.00   0.0  0
 UNB  CONST_15  C8    C3   C1   C4      0.00   0.0  0
 UNB  CONST_16  C8    C14  C9   C4      0.00   0.0  0
 UNB  CONST_17  C14   C8   C3   C7    180.00   0.0  0
 UNB  CONST_18  C13   C7   C3   C8    180.00   0.0  0
 UNB  CONST_19  C21   C18  C16  C15     0.00   0.0  0
 UNB  CONST_20  C21   C20  C17  C15     0.00   0.0  0
 UNB  CONST_21  C20   C17  C15  C16     0.00   0.0  0
 UNB  CONST_22  C20   C21  C18  C16     0.00   0.0  0
 UNB  CONST_23  C18   C16  C15  C17     0.00   0.0  0
 UNB  CONST_24  C18   C21  C20  C17     0.00   0.0  0
 UNB  CONST_25  C33   C31  C29  C28     0.00   0.0  0
 UNB  CONST_26  C33   C32  C30  C28     0.00   0.0  0
 UNB  CONST_27  C32   C30  C28  C29     0.00   0.0  0
 UNB  CONST_28  C32   C33  C31  C29     0.00   0.0  0
 UNB  CONST_29  C31   C29  C28  C30     0.00   0.0  0
 UNB  CONST_30  C31   C33  C32  C30     0.00   0.0  0
 UNB  CONST_31  S5    C2   C1   C3    180.00   0.0  0
 UNB  CONST_32  S5    C2   C1   C4      0.00   0.0  0
 UNB  CONST_33  C13   C6   C2   S5    180.00   0.0  0
 UNB  CONST_34  C18   C16  C15  N10   180.00   0.0  0
 UNB  CONST_35  C20   C17  C15  N10   180.00   0.0  0
 UNB  CONST_36  C22   C18  C16  C15   180.00   0.0  0
 UNB  CONST_37  C23   C21  C18  C16   180.00   0.0  0
 UNB  CONST_38  O19   C16  C15  C17   180.00   0.0  0
 UNB  CONST_39  C23   C21  C20  C17   180.00   0.0  0
 UNB  CONST_40  C21   C18  C16  O19   180.00   0.0  0
 UNB  CONST_41  C22   C18  C21  C20   180.00   0.0  0
 UNB  CONST_42  C31   C29  C28  C27   180.00   0.0  0
 UNB  CONST_43  C32   C30  C28  C27   180.00   0.0  0
 UNB  CONST_44  C34   C33  C31  C29   180.00   0.0  0
 UNB  CONST_45  C34   C33  C32  C30   180.00   0.0  0
 UNB  CONST_46  H6    C6   C2   C1    180.00   0.0  0
 UNB  CONST_47  H7    C7   C3   C1    180.00   0.0  0
 UNB  CONST_48  H8    C8   C3   C1    180.00   0.0  0
 UNB  CONST_49  H9    C9   C4   C1    180.00   0.0  0
 UNB  CONST_50  H4    C4   C1   C2      0.00   0.0  0
 UNB  CONST_51  H13   C13  C6   C2    180.00   0.0  0
 UNB  CONST_52  H14   C14  C8   C3    180.00   0.0  0
 UNB  CONST_53  H20   C20  C17  C15   180.00   0.0  0
 UNB  CONST_54  H17   C17  C15  C16   180.00   0.0  0
 UNB  CONST_55  H31   C31  C29  C28   180.00   0.0  0
 UNB  CONST_56  H32   C32  C30  C28   180.00   0.0  0
 UNB  CONST_57  H30   C30  C28  C29   180.00   0.0  0
 UNB  CONST_58  H29   C29  C28  C30   180.00   0.0  0
 UNB  CONST_62  H351  N35  C34  C33   180.00   0.0  0
 UNB  CONST_64  H36   N36  C34  C33   180.00   0.0  0
 UNB  CONST_65  C27   N25  C24  C22   180.00   0.0  0
 UNB  CONST_66  C27   N25  C24  O26     0.00   0.0  0
 UNB  CONST_67  H25   N25  C24  C22     0.00   0.0  0
 UNB  Var_01    N10   S5   C2   C1    -73.23  30.0  2
 UNB  Var_02    C15   N10  S5   C2    -56.08  30.0  3
 UNB  Var_03    C24   C22  C18  C16    71.91  30.0  2
 UNB  Var_04    C29   C28  C27  N25   117.85  30.0  2
 UNB  Var_05    N35   C34  C33  C31  -155.90  30.0  2
 UNB  Var_06    H231  C23  C21  C18   -62.78  30.0  2
 UNB  Var_07    N25   C24  C22  C18   111.09  30.0  3
 UNB  Var_08    C28   C27  N25  C24   101.72  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
 UNB  plan-1  N10   0.020
 UNB  plan-1  C15   0.020
 UNB  plan-1  C16   0.020
 UNB  plan-1  C17   0.020
 UNB  plan-1  C18   0.020
 UNB  plan-1  O19   0.020
 UNB  plan-1  C20   0.020
 UNB  plan-1  C21   0.020
 UNB  plan-1  C22   0.020
 UNB  plan-1  C23   0.020
 UNB  plan-1  H17   0.020
 UNB  plan-1  H20   0.020
 UNB  plan-2  C27   0.020
 UNB  plan-2  C28   0.020
 UNB  plan-2  C29   0.020
 UNB  plan-2  C30   0.020
 UNB  plan-2  C31   0.020
 UNB  plan-2  C32   0.020
 UNB  plan-2  C33   0.020
 UNB  plan-2  C34   0.020
 UNB  plan-2  H29   0.020
 UNB  plan-2  H30   0.020
 UNB  plan-2  H31   0.020
 UNB  plan-2  H32   0.020
 UNB  plan-3  C1    0.020
 UNB  plan-3  C2    0.020
 UNB  plan-3  C3    0.020
 UNB  plan-3  C4    0.020
 UNB  plan-3  S5    0.020
 UNB  plan-3  C6    0.020
 UNB  plan-3  C7    0.020
 UNB  plan-3  C8    0.020
 UNB  plan-3  C9    0.020
 UNB  plan-3  C13   0.020
 UNB  plan-3  C14   0.020
 UNB  plan-3  H4    0.020
 UNB  plan-3  H6    0.020
 UNB  plan-3  H7    0.020
 UNB  plan-3  H8    0.020
 UNB  plan-3  H9    0.020
 UNB  plan-3  H13   0.020
 UNB  plan-3  H14   0.020
 UNB  plan-4  C22   0.020
 UNB  plan-4  C24   0.020
 UNB  plan-4  N25   0.020
 UNB  plan-4  O26   0.020
 UNB  plan-4  C27   0.020
 UNB  plan-4  H25   0.020
 UNB  plan-5  S5    0.020
 UNB  plan-5  N10   0.020
 UNB  plan-5  C15   0.020
 UNB  plan-5  H10   0.020
 UNB  plan-6  C33   0.020
 UNB  plan-6  C34   0.020
 UNB  plan-6  N35   0.020
 UNB  plan-6  N36   0.020
 UNB  plan-6  H351  0.020
 UNB  plan-6  H352  0.020
 UNB  plan-6  H36   0.020

