MD2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.31Å | 1.33Å | |
| C1 | HC11 | sing | 1.08Å | 1.10Å | |
| C1 | HC1A | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | N5 | sing | 1.47Å | 1.46Å | |
| C6 | HC61 | sing | 1.09Å | 1.11Å | |
| C6 | HC62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | doub | 1.31Å | 1.34Å | |
| C12 | HC12 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.31Å | 1.33Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | N5 | sing | 1.47Å | 1.46Å | |
| C4 | HC41 | sing | 1.09Å | 1.11Å | |
| C4 | HC42 | sing | 1.09Å | 1.12Å | |
| N5 | HN5 | sing | 1.01Å | 1.02Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | HC81 | sing | 1.09Å | 1.12Å | |
| C8 | HC82 | sing | 1.09Å | 1.11Å | |
| C9 | N10 | sing | 1.47Å | 1.47Å | |
| C9 | HC91 | sing | 1.09Å | 1.11Å | |
| C9 | HC92 | sing | 1.09Å | 1.12Å | |
| N10 | HN10 | sing | 1.01Å | 1.02Å | |
| C13 | C14 | doub | 1.31Å | 1.32Å | |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| C14 | H142 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | HC11 | 128.6° | 120.0° |
| C2 | C1 | HC1A | 125.4° | 120.1° |
| C1 | C2 | C3 | 178.3° | 179.9° |
| HC11 | C1 | HC1A | 102.1° | 120.0° |
| C7 | C6 | N5 | 113.9° | 109.5° |
| C7 | C6 | HC61 | 110.6° | 109.5° |
| C7 | C6 | HC62 | 110.5° | 109.5° |
| C6 | C7 | C8 | 109.5° | 109.5° |
| C6 | C7 | HC71 | 112.2° | 109.5° |
| C6 | C7 | HC72 | 112.2° | 109.5° |
| N5 | C6 | HC61 | 110.6° | 109.4° |
| N5 | C6 | HC62 | 110.6° | 109.5° |
| C6 | N5 | C4 | 122.2° | 106.8° |
| C6 | N5 | HN5 | 107.7° | 106.7° |
| HC61 | C6 | HC62 | 99.8° | 109.4° |
| C8 | C7 | HC71 | 112.2° | 109.5° |
| C8 | C7 | HC72 | 112.2° | 109.5° |
| C7 | C8 | C9 | 107.7° | 109.5° |
| C7 | C8 | HC81 | 112.8° | 109.5° |
| C7 | C8 | HC82 | 112.9° | 109.5° |
| HC71 | C7 | HC72 | 98.2° | 109.5° |
| C12 | C11 | N10 | 107.0° | 109.5° |
| C12 | C11 | H111 | 113.1° | 109.4° |
| C12 | C11 | H112 | 113.1° | 109.5° |
| C11 | C12 | C13 | 115.9° | 120.1° |
| C11 | C12 | HC12 | 127.7° | 120.0° |
| N10 | C11 | H111 | 113.1° | 109.5° |
| N10 | C11 | H112 | 113.1° | 109.5° |
| C11 | N10 | C9 | 117.8° | 106.7° |
| C11 | N10 | HN10 | 109.2° | 106.7° |
| H111 | C11 | H112 | 97.4° | 109.4° |
| C13 | C12 | HC12 | 116.5° | 119.9° |
| C12 | C13 | C14 | 179.0° | 179.9° |
| C2 | C3 | C4 | 135.9° | 120.0° |
| C2 | C3 | HC3 | 102.2° | 120.0° |
| C4 | C3 | HC3 | 121.9° | 120.0° |
| C3 | C4 | N5 | 109.6° | 109.6° |
| C3 | C4 | HC41 | 112.2° | 109.4° |
| C3 | C4 | HC42 | 112.2° | 109.5° |
| N5 | C4 | HC41 | 112.1° | 109.4° |
| N5 | C4 | HC42 | 112.1° | 109.5° |
| C4 | N5 | HN5 | 107.7° | 106.7° |
| HC41 | C4 | HC42 | 98.3° | 109.4° |
| C9 | C8 | HC81 | 112.9° | 109.4° |
| C9 | C8 | HC82 | 112.9° | 109.5° |
| C8 | C9 | N10 | 108.6° | 109.5° |
| C8 | C9 | HC91 | 112.5° | 109.5° |
| C8 | C9 | HC92 | 112.5° | 109.5° |
| HC81 | C8 | HC82 | 97.6° | 109.4° |
| N10 | C9 | HC91 | 112.6° | 109.5° |
| N10 | C9 | HC92 | 112.5° | 109.4° |
| C9 | N10 | HN10 | 109.2° | 106.7° |
| HC91 | C9 | HC92 | 97.9° | 109.5° |
| C13 | C14 | H141 | 128.7° | 120.0° |
| C13 | C14 | H142 | 127.8° | 120.0° |
| H141 | C14 | H142 | 103.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | HC11 | HC1A | 158.3° | 179.7° |
| C1 | C2 | C3 | C4 | 89.9° | 93.6° |
| C1 | C2 | C3 | HC3 | 90.1° | 86.3° |
| HC11 | C1 | C2 | C3 | 13.4° | 176.6° |
| HC1A | C1 | C2 | C3 | 167.0° | 3.7° |
| C7 | C6 | N5 | HC61 | 125.3° | 120.0° |
| C7 | C6 | N5 | HC62 | 125.2° | 120.1° |
| C7 | C6 | HC61 | HC62 | 116.4° | 120.0° |
| C6 | C7 | C8 | HC71 | 125.3° | 120.0° |
| C6 | C7 | C8 | HC72 | 125.3° | 120.0° |
| C6 | C7 | HC71 | HC72 | 118.1° | 120.0° |
| C7 | C6 | N5 | C4 | 85.5° | 180.0° |
| C7 | C6 | N5 | HN5 | 39.7° | 66.2° |
| C6 | C7 | C8 | C9 | 164.9° | NaN° |
| C6 | C7 | C8 | HC81 | 69.9° | 60.0° |
| C6 | C7 | C8 | HC82 | 39.6° | 60.0° |
| N5 | C6 | HC61 | HC62 | 116.5° | 119.9° |
| N5 | C6 | C7 | C8 | 146.6° | 180.0° |
| N5 | C6 | C7 | HC71 | 21.3° | 60.0° |
| N5 | C6 | C7 | HC72 | 88.1° | 60.0° |
| C6 | N5 | C4 | C3 | 133.5° | 180.0° |
| C6 | N5 | C4 | HN5 | 125.2° | 113.8° |
| C6 | N5 | C4 | HC41 | 8.3° | 60.0° |
| C6 | N5 | C4 | HC42 | 101.2° | 59.9° |
| HC61 | C6 | C7 | C8 | 21.4° | 60.0° |
| HC61 | C6 | C7 | HC71 | 104.0° | 179.9° |
| HC61 | C6 | C7 | HC72 | 146.7° | 60.0° |
| HC61 | C6 | N5 | C4 | 39.7° | 60.0° |
| HC61 | C6 | N5 | HN5 | 165.0° | 173.8° |
| HC62 | C6 | C7 | C8 | 88.1° | 59.9° |
| HC62 | C6 | C7 | HC71 | 146.5° | 60.1° |
| HC62 | C6 | C7 | HC72 | 37.2° | 179.9° |
| HC62 | C6 | N5 | C4 | 149.3° | 59.9° |
| HC62 | C6 | N5 | HN5 | 85.5° | 53.9° |
| C8 | C7 | HC71 | HC72 | 118.1° | 120.0° |
| C7 | C8 | C9 | HC81 | 125.2° | 120.0° |
| C7 | C8 | C9 | HC82 | 125.3° | 120.0° |
| C7 | C8 | HC81 | HC82 | 118.8° | 120.0° |
| C7 | C8 | C9 | N10 | 177.7° | 180.0° |
| C7 | C8 | C9 | HC91 | 57.0° | 60.0° |
| C7 | C8 | C9 | HC92 | 52.5° | 60.0° |
| HC71 | C7 | C8 | C9 | 39.6° | 60.0° |
| HC71 | C7 | C8 | HC81 | 164.8° | 180.0° |
| HC71 | C7 | C8 | HC82 | 85.7° | 60.0° |
| HC72 | C7 | C8 | C9 | 69.8° | 60.0° |
| HC72 | C7 | C8 | HC81 | 55.4° | 60.0° |
| HC72 | C7 | C8 | HC82 | 164.9° | 179.9° |
| C12 | C11 | N10 | H111 | 125.2° | 120.0° |
| C12 | C11 | N10 | H112 | 125.2° | 120.1° |
| C12 | C11 | H111 | H112 | 119.1° | 120.0° |
| C11 | C12 | C13 | HC12 | 180.0° | 180.0° |
| C12 | C11 | N10 | C9 | 110.4° | 180.0° |
| C12 | C11 | N10 | HN10 | 14.9° | 66.2° |
| C11 | C12 | C13 | C14 | 27.3° | 42.0° |
| N10 | C11 | H111 | H112 | 119.1° | 120.0° |
| N10 | C11 | C12 | C13 | 80.3° | 120.0° |
| N10 | C11 | C12 | HC12 | 99.7° | 60.0° |
| C11 | N10 | C9 | C8 | 109.7° | 180.0° |
| C11 | N10 | C9 | HN10 | 125.3° | 113.8° |
| C11 | N10 | C9 | HC91 | 15.6° | 59.9° |
| C11 | N10 | C9 | HC92 | 125.0° | 60.0° |
| H111 | C11 | C12 | C13 | 45.0° | 0.0° |
| H111 | C11 | C12 | HC12 | 135.1° | 180.0° |
| H111 | C11 | N10 | C9 | 14.8° | 59.9° |
| H111 | C11 | N10 | HN10 | 140.1° | 173.8° |
| H112 | C11 | C12 | C13 | 154.5° | 120.0° |
| H112 | C11 | C12 | HC12 | 25.5° | 60.0° |
| H112 | C11 | N10 | C9 | 124.4° | 60.0° |
| H112 | C11 | N10 | HN10 | 110.4° | 53.8° |
| C12 | C13 | C14 | H141 | 63.7° | 48.1° |
| C12 | C13 | C14 | H142 | 118.3° | 132.1° |
| HC12 | C12 | C13 | C14 | 152.7° | 138.0° |
| C2 | C3 | C4 | HC3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N5 | 87.8° | 120.0° |
| C2 | C3 | C4 | HC41 | 37.4° | 120.0° |
| C2 | C3 | C4 | HC42 | 147.0° | 0.1° |
| C3 | C4 | N5 | HC41 | 125.3° | 120.0° |
| C3 | C4 | N5 | HC42 | 125.2° | 120.1° |
| C3 | C4 | HC41 | HC42 | 118.1° | 120.0° |
| C3 | C4 | N5 | HN5 | 101.2° | 66.2° |
| HC3 | C3 | C4 | N5 | 92.1° | 59.9° |
| HC3 | C3 | C4 | HC41 | 142.6° | 60.0° |
| HC3 | C3 | C4 | HC42 | 33.1° | 180.0° |
| N5 | C4 | HC41 | HC42 | 118.1° | 119.9° |
| HC41 | C4 | N5 | HN5 | 133.5° | 173.8° |
| HC42 | C4 | N5 | HN5 | 24.0° | 53.9° |
| C9 | C8 | HC81 | HC82 | 118.8° | 120.0° |
| C8 | C9 | N10 | HC91 | 125.3° | 120.1° |
| C8 | C9 | N10 | HC92 | 125.3° | 120.0° |
| C8 | C9 | HC91 | HC92 | 118.4° | 120.0° |
| C8 | C9 | N10 | HN10 | 125.0° | 66.2° |
| HC81 | C8 | C9 | N10 | 52.5° | 60.0° |
| HC81 | C8 | C9 | HC91 | 177.8° | 180.0° |
| HC81 | C8 | C9 | HC92 | 72.7° | 60.0° |
| HC82 | C8 | C9 | N10 | 57.0° | 60.0° |
| HC82 | C8 | C9 | HC91 | 68.3° | 60.1° |
| HC82 | C8 | C9 | HC92 | 177.8° | 179.9° |
| N10 | C9 | HC91 | HC92 | 118.5° | 119.9° |
| HC91 | C9 | N10 | HN10 | 109.7° | 173.7° |
| HC92 | C9 | N10 | HN10 | 0.3° | 53.8° |
| C13 | C14 | H141 | H142 | 178.4° | 179.9° |
