Donor (i) | ED(i) | Acceptor (j) | ED(j) | E(2) Kcal/mol | E(j)-E(i) au | F(ij) a.u |
LP*(6)Zn1 | 0.291 | LP*(7)Zn1 | 0.094 | 52.930 | 0.01 | 0.050 |
LP(1)N2 | 1.847 | LP*(6)Zn1 | 0.290 | 41.970 | 0.530 | 0.138 |
πC3-C4 | 1.866 | LP(2)N2 | 1.470 | 74.890 | 0.040 | 0.080 |
πN5-C6 | 1.871 | LP(2)N2 | 1.470 | 26.430 | 0.080 | 0.071 |
LP(2)N2 | 1.470 | π*C3-C4 | 0.020 | 34.900 | 0.250 | 0.089 |
LP(2)N2 | 1.470 | π*N5-C6 | 0.036 | 74.580 | 0.220 | 0.115 |
π*N5-C6 | 0.480 | π*C3-C4 | 0.304 | 45.340 | 0.030 | 0.055 |
LP(1)N5 | 1.747 | δ*O31-H42 | 0.001 | 133.930 | 0.700 | 0.276 |
LP(1)N10 | 1.860 | LP*(6)Zn1 | 0.291 | 32.580 | 0.550 | 0.124 |
LP(1)N13 | 1.570 | π*N10-C14 | 0.430 | 64.040 | 0.260 | 0.115 |
LP(1)N13 | 1.570 | π*C11-C12 | 0.257 | 29.160 | 0.300 | 0.087 |
π*N10-C14 | 0.430 | π*C11-C12 | 0.257 | 29.600 | 0.040 | 0.051 |
LP(1)N18 | 1.869 | LP*(6)Zn1 | 0.291 | 25.240 | 0.560 | 0.110 |
π(2)N18-C22 | 1.876 | π*C19-C20 | 0.261 | 20.050 | 0.340 | 0.076 |
LP(1)N21 | 1.577 | π*N18-C22 | 0.426 | 60.290 | 0.260 | 0.112 |
LP(1)N21 | 1.577 | π*C19-C20 | 0.261 | 28.610 | 0.300 | 0.086 |
π*N18-C22 | 0.426 | π*C19-C20 | 0.260 | 30.760 | 0.040 | 0.052 |
LP(2)O26 | 1.881 | LP*(6)Zn1 | 0.291 | 31.230 | 0.680 | 0.136 |
LP(3)O26 | 1.693 | π*C27-O28 | 0.062 | 59.200 | 0.300 | 0.120 |
LP(2)O28 | 1.867 | δ*O33-H45 | 0.066 | 24.010 | 0.790 | 0.125 |
LP(2)O26 | 1.881 | π*C30-O31 | 0.076 | 25.550 | 0.620 | 0.114 |
LP(2)O31 | 1.747 | π*O29-C30 | 0.020 | 64.020 | 0.270 | 0.118 |
LP(2)O33 | 1.923 | π*O32-H68 | 0.068 | 36.160 | 0.970 | 0.168 |