DIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | HC11 | sing | 1.09Å | 1.11Å | |
| C1 | HC12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | HC21 | sing | 1.09Å | 1.12Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | HC31 | sing | 1.09Å | 1.12Å | |
| C3 | HC32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | HC41 | sing | 1.09Å | 1.12Å | |
| C4 | HC42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | HC51 | sing | 1.09Å | 1.11Å | |
| C5 | HC52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | HC61 | sing | 1.09Å | 1.12Å | |
| C6 | HC62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | HC71 | sing | 1.09Å | 1.12Å | |
| C7 | HC72 | sing | 1.09Å | 1.11Å | |
| C8 | N8 | sing | 1.47Å | 1.47Å | |
| C8 | HC81 | sing | 1.09Å | 1.11Å | |
| C8 | HC82 | sing | 1.09Å | 1.11Å | |
| N8 | HN81 | sing | 1.01Å | 1.02Å | |
| N8 | HN82 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | HN11 | 111.5° | 106.8° |
| C1 | N1 | HN12 | 111.5° | 106.7° |
| N1 | C1 | C2 | 111.4° | 109.6° |
| N1 | C1 | HC11 | 111.5° | 109.5° |
| N1 | C1 | HC12 | 111.5° | 109.4° |
| HN11 | N1 | HN12 | 111.4° | 106.7° |
| C2 | C1 | HC11 | 111.5° | 109.5° |
| C2 | C1 | HC12 | 111.5° | 109.5° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C1 | C2 | HC21 | 111.4° | 109.5° |
| C1 | C2 | HC22 | 111.4° | 109.5° |
| HC11 | C1 | HC12 | 98.9° | 109.4° |
| C3 | C2 | HC21 | 111.5° | 109.4° |
| C3 | C2 | HC22 | 111.4° | 109.5° |
| C2 | C3 | C4 | 115.0° | 109.5° |
| C2 | C3 | HC31 | 110.2° | 109.5° |
| C2 | C3 | HC32 | 110.2° | 109.4° |
| HC21 | C2 | HC22 | 99.0° | 109.5° |
| C4 | C3 | HC31 | 110.2° | 109.5° |
| C4 | C3 | HC32 | 110.2° | 109.5° |
| C3 | C4 | C5 | 116.5° | 109.5° |
| C3 | C4 | HC41 | 109.7° | 109.5° |
| C3 | C4 | HC42 | 109.6° | 109.5° |
| HC31 | C3 | HC32 | 100.0° | 109.4° |
| C5 | C4 | HC41 | 109.7° | 109.5° |
| C5 | C4 | HC42 | 109.7° | 109.5° |
| C4 | C5 | C6 | 112.1° | 109.5° |
| C4 | C5 | HC51 | 111.2° | 109.5° |
| C4 | C5 | HC52 | 111.3° | 109.5° |
| HC41 | C4 | HC42 | 100.5° | 109.5° |
| C6 | C5 | HC51 | 111.3° | 109.5° |
| C6 | C5 | HC52 | 111.2° | 109.5° |
| C5 | C6 | C7 | 114.6° | 109.5° |
| C5 | C6 | HC61 | 110.4° | 109.5° |
| C5 | C6 | HC62 | 110.3° | 109.5° |
| HC51 | C5 | HC52 | 99.1° | 109.5° |
| C7 | C6 | HC61 | 110.3° | 109.5° |
| C7 | C6 | HC62 | 110.3° | 109.5° |
| C6 | C7 | C8 | 112.9° | 109.5° |
| C6 | C7 | HC71 | 111.0° | 109.5° |
| C6 | C7 | HC72 | 110.9° | 109.4° |
| HC61 | C6 | HC62 | 100.0° | 109.4° |
| C8 | C7 | HC71 | 110.9° | 109.5° |
| C8 | C7 | HC72 | 111.0° | 109.5° |
| C7 | C8 | N8 | 115.0° | 109.6° |
| C7 | C8 | HC81 | 110.2° | 109.5° |
| C7 | C8 | HC82 | 110.2° | 109.5° |
| HC71 | C7 | HC72 | 99.4° | 109.5° |
| N8 | C8 | HC81 | 110.2° | 109.4° |
| N8 | C8 | HC82 | 110.2° | 109.5° |
| C8 | N8 | HN81 | 115.0° | 106.8° |
| C8 | N8 | HN82 | 110.2° | 106.7° |
| HC81 | C8 | HC82 | 100.0° | 109.4° |
| HN81 | N8 | HN82 | 110.2° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | HN11 | HN12 | 125.3° | 113.8° |
| N1 | C1 | C2 | HC11 | 125.3° | 120.1° |
| N1 | C1 | C2 | HC12 | 125.3° | 120.0° |
| N1 | C1 | HC11 | HC12 | 117.4° | 119.9° |
| N1 | C1 | C2 | C3 | 177.5° | 180.0° |
| N1 | C1 | C2 | HC21 | 52.2° | 60.0° |
| N1 | C1 | C2 | HC22 | 57.3° | 60.0° |
| HN11 | N1 | C1 | C2 | 180.0° | 180.0° |
| HN11 | N1 | C1 | HC11 | 54.7° | 59.9° |
| HN11 | N1 | C1 | HC12 | 54.8° | 59.9° |
| HN12 | N1 | C1 | C2 | 54.7° | 66.1° |
| HN12 | N1 | C1 | HC11 | 70.5° | 53.9° |
| HN12 | N1 | C1 | HC12 | 180.0° | 173.8° |
| C2 | C1 | HC11 | HC12 | 117.4° | 120.0° |
| C1 | C2 | C3 | HC21 | 125.2° | 120.0° |
| C1 | C2 | C3 | HC22 | 125.2° | 120.0° |
| C1 | C2 | HC21 | HC22 | 117.3° | 120.0° |
| C1 | C2 | C3 | C4 | 164.5° | 180.0° |
| C1 | C2 | C3 | HC31 | 39.2° | 59.9° |
| C1 | C2 | C3 | HC32 | 70.2° | 60.0° |
| HC11 | C1 | C2 | C3 | 57.3° | 59.9° |
| HC11 | C1 | C2 | HC21 | 177.5° | 179.9° |
| HC11 | C1 | C2 | HC22 | 68.0° | 60.1° |
| HC12 | C1 | C2 | C3 | 52.2° | 60.0° |
| HC12 | C1 | C2 | HC21 | 73.1° | 60.0° |
| HC12 | C1 | C2 | HC22 | 177.4° | 180.0° |
| C3 | C2 | HC21 | HC22 | 117.3° | 120.0° |
| C2 | C3 | C4 | HC31 | 125.3° | 120.1° |
| C2 | C3 | C4 | HC32 | 125.2° | 120.0° |
| C2 | C3 | HC31 | HC32 | 116.0° | 119.9° |
| C2 | C3 | C4 | C5 | 101.6° | 180.0° |
| C2 | C3 | C4 | HC41 | 23.6° | 60.0° |
| C2 | C3 | C4 | HC42 | 133.1° | 60.0° |
| HC21 | C2 | C3 | C4 | 70.3° | 60.0° |
| HC21 | C2 | C3 | HC31 | 164.5° | 179.9° |
| HC21 | C2 | C3 | HC32 | 55.0° | 60.0° |
| HC22 | C2 | C3 | C4 | 39.2° | 60.0° |
| HC22 | C2 | C3 | HC31 | 86.0° | 60.1° |
| HC22 | C2 | C3 | HC32 | 164.5° | 180.0° |
| C4 | C3 | HC31 | HC32 | 116.1° | 120.0° |
| C3 | C4 | C5 | HC41 | 125.3° | 120.0° |
| C3 | C4 | C5 | HC42 | 125.3° | 120.0° |
| C3 | C4 | HC41 | HC42 | 115.4° | 120.0° |
| C3 | C4 | C5 | C6 | 119.7° | 180.0° |
| C3 | C4 | C5 | HC51 | 115.0° | 60.0° |
| C3 | C4 | C5 | HC52 | 5.5° | 60.0° |
| HC31 | C3 | C4 | C5 | 133.1° | 59.9° |
| HC31 | C3 | C4 | HC41 | 101.6° | 179.9° |
| HC31 | C3 | C4 | HC42 | 7.8° | 60.1° |
| HC32 | C3 | C4 | C5 | 23.6° | 60.0° |
| HC32 | C3 | C4 | HC41 | 148.9° | 60.0° |
| HC32 | C3 | C4 | HC42 | 101.7° | 180.0° |
| C5 | C4 | HC41 | HC42 | 115.5° | 120.0° |
| C4 | C5 | C6 | HC51 | 125.3° | 120.0° |
| C4 | C5 | C6 | HC52 | 125.3° | 120.0° |
| C4 | C5 | HC51 | HC52 | 117.1° | 120.0° |
| C4 | C5 | C6 | C7 | 141.2° | 180.0° |
| C4 | C5 | C6 | HC61 | 16.0° | 60.0° |
| C4 | C5 | C6 | HC62 | 93.5° | 60.0° |
| HC41 | C4 | C5 | C6 | 5.6° | 60.0° |
| HC41 | C4 | C5 | HC51 | 119.7° | 180.0° |
| HC41 | C4 | C5 | HC52 | 130.8° | 60.0° |
| HC42 | C4 | C5 | C6 | 115.0° | 60.0° |
| HC42 | C4 | C5 | HC51 | 10.3° | 60.1° |
| HC42 | C4 | C5 | HC52 | 119.7° | 180.0° |
| C6 | C5 | HC51 | HC52 | 117.1° | 120.0° |
| C5 | C6 | C7 | HC61 | 125.3° | 120.0° |
| C5 | C6 | C7 | HC62 | 125.2° | 120.0° |
| C5 | C6 | HC61 | HC62 | 116.2° | 120.0° |
| C5 | C6 | C7 | C8 | 124.0° | 180.0° |
| C5 | C6 | C7 | HC71 | 1.3° | 60.0° |
| C5 | C6 | C7 | HC72 | 110.8° | 60.0° |
| HC51 | C5 | C6 | C7 | 93.5° | 60.0° |
| HC51 | C5 | C6 | HC61 | 141.2° | 180.0° |
| HC51 | C5 | C6 | HC62 | 31.7° | 60.0° |
| HC52 | C5 | C6 | C7 | 16.0° | 60.0° |
| HC52 | C5 | C6 | HC61 | 109.3° | 60.0° |
| HC52 | C5 | C6 | HC62 | 141.2° | 180.0° |
| C7 | C6 | HC61 | HC62 | 116.1° | 119.9° |
| C6 | C7 | C8 | HC71 | 125.3° | 120.0° |
| C6 | C7 | C8 | HC72 | 125.2° | 120.0° |
| C6 | C7 | HC71 | HC72 | 116.8° | 119.9° |
| C6 | C7 | C8 | N8 | 73.3° | 180.0° |
| C6 | C7 | C8 | HC81 | 52.0° | 60.0° |
| C6 | C7 | C8 | HC82 | 161.5° | 59.9° |
| HC61 | C6 | C7 | C8 | 110.8° | 60.0° |
| HC61 | C6 | C7 | HC71 | 124.0° | 180.0° |
| HC61 | C6 | C7 | HC72 | 14.5° | 60.1° |
| HC62 | C6 | C7 | C8 | 1.3° | 60.0° |
| HC62 | C6 | C7 | HC71 | 126.5° | 60.1° |
| HC62 | C6 | C7 | HC72 | 124.0° | 180.0° |
| C8 | C7 | HC71 | HC72 | 116.8° | 120.0° |
| C7 | C8 | N8 | HC81 | 125.3° | 120.1° |
| C7 | C8 | N8 | HC82 | 125.3° | 120.1° |
| C7 | C8 | HC81 | HC82 | 116.0° | 120.0° |
| C7 | C8 | N8 | HN81 | 180.0° | 180.0° |
| C7 | C8 | N8 | HN82 | 54.7° | 66.1° |
| HC71 | C7 | C8 | N8 | 161.5° | 60.0° |
| HC71 | C7 | C8 | HC81 | 73.3° | 180.0° |
| HC71 | C7 | C8 | HC82 | 36.2° | 60.1° |
| HC72 | C7 | C8 | N8 | 52.0° | 60.0° |
| HC72 | C7 | C8 | HC81 | 177.2° | 60.0° |
| HC72 | C7 | C8 | HC82 | 73.3° | 179.9° |
| N8 | C8 | HC81 | HC82 | 116.0° | 119.9° |
| C8 | N8 | HN81 | HN82 | 125.2° | 113.8° |
| HC81 | C8 | N8 | HN81 | 54.7° | 59.9° |
| HC81 | C8 | N8 | HN82 | 180.0° | 173.8° |
| HC82 | C8 | N8 | HN81 | 54.7° | 59.9° |
| HC82 | C8 | N8 | HN82 | 70.5° | 53.9° |
