Table S5.
Inter-PP2-orientation | Res(NH) | Res(CO) | r (H–O), Å | θ (NHO), ° | EHB(ε = 2.1), kcal·mol−1 | EHB(ε = 4.1), kcal·mol−1 | EHB(ε = 9.6), kcal·mol−1 |
Parallel | 3 | 29 | 1.86 | 164.7 | NC | −3.803 | −3.228 |
6 | 32 | 1.81 | 163.3 | −4.561 | −3.672 | −3.103 | |
9 | 35 | 1.78 | 163.2 | −5.097 | −4.214 | −3.627 | |
15 | 44 | 2.04 | 145.7 | −5.063 | −4.133 | −3.548 | |
18 | 47 | 1.88 | 155.5 | −5.105 | −4.178 | −3.577 | |
21 | 50 | 1.81 | 159.6 | −4.587 | −3.694 | −3.106 | |
24 | 53 | 1.83 | 174.7 | −5.308 | NC | −3.721 | |
33 | 62 | 1.80 | 165.7 | −5.242 | NC | −3.666 | |
36 | 65 | 1.78 | 155.3 | −4.280 | −3.424 | −2.861 | |
39 | 68 | 1.77 | 173.0 | −5.059 | −4.190 | −3.634 | |
45 | 71 | 1.92 | 169.6 | −5.093 | NC | −3.634 | |
48 | 74 | 1.84 | 168.1 | −5.207 | NC | −3.744 | |
51 | 77 | 1.86 | 164.4 | −4.716 | −3.887 | −3.352 | |
54 | 80 | 1.86 | 169.7 | −5.180 | NC | −3.591 | |
Antiparallel | 16 | 10 | 2.02 | 158.7 | −5.004 | −4.061 | −3.464 |
19 | 7 | 1.85 | 178.5 | −5.817 | −4.806 | −4.158 | |
22 | 4 | 1.91 | 167.2 | −5.954 | −4.866 | −4.192 | |
31 | 22 | 1.83 | 160.0 | NC | −4.452 | −3.798 | |
34 | 19 | 1.85 | 173.4 | NC | −4.670 | −4.053 | |
37 | 16 | 1.83 | 177.1 | NC | −4.687 | −4.062 | |
46 | 37 | 1.87 | 176.5 | −5.619 | −4.668 | −4.063 | |
49 | 34 | 1.79 | 168.7 | −5.634 | −4.710 | −4.114 | |
52 | 31 | 1.80 | 177.5 | −5.359 | −4.428 | −3.830 | |
61 | 52 | 1.87 | 172.4 | −6.070 | −5.032 | −4.369 | |
64 | 49 | 1.81 | 170.7 | −5.568 | NC | −4.055 | |
67 | 46 | 1.78 | 177.2 | −5.461 | NC | −3.895 | |
73 | 67 | 1.89 | 154.7 | NC | −4.930 | −4.300 | |
76 | 64 | 1.85 | 157.7 | −5.445 | −4.538 | −3.951 | |
79 | 61 | 1.79 | 163.0 | −5.284 | NC | NC |
Calculated from NMA dimer interaction energies using the density functional theory B3LYP/6-311g(d,p) method. EHB = E12 − (E1 + E2), that is, the difference between the dimer energy and the sum of the monomer energies. Energies are calculated using various dielectric constants. NC, not converged.