CCD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C5 | sing | 1.43Å | 1.42Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | HXT | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | C9 | sing | 1.47Å | 1.45Å | |
| N1 | C10 | sing | 1.47Å | 1.48Å | |
| N1 | C8 | sing | 1.47Å | 1.48Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O7 | HO7 | 109.5° | 106.8° |
| O7 | C5 | C6 | 108.9° | 109.4° |
| O7 | C5 | C4 | 111.1° | 109.5° |
| O7 | C5 | HXT | 109.9° | 109.4° |
| C6 | C5 | C4 | 112.7° | 109.5° |
| C6 | C5 | HXT | 108.3° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.4° |
| C5 | C6 | H63 | 109.5° | 109.5° |
| C4 | C5 | HXT | 105.9° | 109.5° |
| C5 | C4 | C3 | 115.7° | 109.4° |
| C5 | C4 | H41 | 106.0° | 109.5° |
| C5 | C4 | H42 | 107.4° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.5° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| C3 | C4 | H41 | 106.0° | 109.5° |
| C3 | C4 | H42 | 107.4° | 109.5° |
| C4 | C3 | C2 | 108.4° | 109.5° |
| C4 | C3 | H31 | 110.1° | 109.5° |
| C4 | C3 | H32 | 109.8° | 109.5° |
| H41 | C4 | H42 | 114.5° | 109.5° |
| C2 | C3 | H31 | 110.0° | 109.5° |
| C2 | C3 | H32 | 109.8° | 109.5° |
| C3 | C2 | N1 | 117.3° | 109.5° |
| C3 | C2 | H21 | 105.2° | 109.5° |
| C3 | C2 | H22 | 107.0° | 109.4° |
| H31 | C3 | H32 | 108.7° | 109.5° |
| N1 | C2 | H21 | 105.2° | 109.5° |
| N1 | C2 | H22 | 106.9° | 109.5° |
| C2 | N1 | C9 | 111.8° | 109.4° |
| C2 | N1 | C10 | 111.7° | 109.5° |
| C2 | N1 | C8 | 106.8° | 109.5° |
| H21 | C2 | H22 | 115.8° | 109.4° |
| C9 | N1 | C10 | 109.9° | 109.4° |
| C9 | N1 | C8 | 107.0° | 109.5° |
| N1 | C9 | H91 | 109.5° | 109.5° |
| N1 | C9 | H92 | 109.5° | 109.5° |
| N1 | C9 | H93 | 109.5° | 109.5° |
| C10 | N1 | C8 | 109.4° | 109.5° |
| N1 | C10 | H101 | 109.5° | 109.4° |
| N1 | C10 | H102 | 109.5° | 109.5° |
| N1 | C10 | H103 | 109.5° | 109.5° |
| N1 | C8 | H81 | 109.4° | 109.4° |
| N1 | C8 | H82 | 109.4° | 109.4° |
| N1 | C8 | H83 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.4° |
| H91 | C9 | H93 | 109.4° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.4° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.4° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C5 | C6 | C4 | 123.8° | 120.0° |
| O7 | C5 | C6 | HXT | 119.5° | 119.9° |
| O7 | C5 | C4 | HXT | 119.3° | 120.0° |
| O7 | C5 | C6 | H61 | 40.3° | 60.0° |
| O7 | C5 | C6 | H62 | 79.7° | 180.0° |
| O7 | C5 | C6 | H63 | 160.3° | 60.1° |
| O7 | C5 | C4 | C3 | 49.8° | 65.0° |
| O7 | C5 | C4 | H41 | 167.0° | 55.0° |
| O7 | C5 | C4 | H42 | 70.1° | 175.0° |
| HO7 | O7 | C5 | C6 | 16.8° | 60.0° |
| HO7 | O7 | C5 | C4 | 107.9° | 60.0° |
| HO7 | O7 | C5 | HXT | 135.3° | 180.0° |
| C6 | C5 | C4 | HXT | 118.2° | 120.0° |
| C5 | C6 | H61 | H62 | 120.0° | 119.9° |
| C5 | C6 | H61 | H63 | 120.0° | 120.1° |
| C5 | C6 | H62 | H63 | 120.0° | 120.0° |
| C6 | C5 | C4 | C3 | 172.3° | 175.1° |
| C6 | C5 | C4 | H41 | 70.5° | 65.0° |
| C6 | C5 | C4 | H42 | 52.4° | 55.1° |
| C4 | C5 | C6 | H61 | 164.1° | 180.0° |
| C4 | C5 | C6 | H62 | 44.1° | 60.0° |
| C4 | C5 | C6 | H63 | 76.0° | 60.0° |
| C5 | C4 | C3 | H41 | 117.1° | 120.0° |
| C5 | C4 | C3 | H42 | 120.0° | 120.0° |
| C5 | C4 | H41 | H42 | 118.2° | 120.0° |
| C5 | C4 | C3 | C2 | 164.9° | 180.0° |
| C5 | C4 | C3 | H31 | 44.5° | 60.0° |
| C5 | C4 | C3 | H32 | 75.1° | 60.0° |
| HXT | C5 | C6 | H61 | 79.2° | 59.9° |
| HXT | C5 | C6 | H62 | 160.8° | 60.0° |
| HXT | C5 | C6 | H63 | 40.8° | 180.0° |
| HXT | C5 | C4 | C3 | 69.5° | 55.0° |
| HXT | C5 | C4 | H41 | 47.7° | 175.0° |
| HXT | C5 | C4 | H42 | 170.6° | 65.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 118.3° | 120.0° |
| C4 | C3 | C2 | H31 | 120.4° | 120.0° |
| C4 | C3 | C2 | H32 | 120.0° | 120.0° |
| C4 | C3 | H31 | H32 | 120.3° | 120.0° |
| C4 | C3 | C2 | N1 | 176.2° | 180.0° |
| C4 | C3 | C2 | H21 | 59.8° | 60.0° |
| C4 | C3 | C2 | H22 | 63.8° | 59.9° |
| H41 | C4 | C3 | C2 | 78.0° | 60.0° |
| H41 | C4 | C3 | H31 | 161.6° | 180.0° |
| H41 | C4 | C3 | H32 | 42.0° | 60.0° |
| H42 | C4 | C3 | C2 | 44.9° | 60.0° |
| H42 | C4 | C3 | H31 | 75.5° | 60.0° |
| H42 | C4 | C3 | H32 | 164.9° | NaN° |
| C2 | C3 | H31 | H32 | 120.3° | 120.0° |
| C3 | C2 | N1 | H21 | 116.4° | 120.1° |
| C3 | C2 | N1 | H22 | 120.0° | 120.0° |
| C3 | C2 | H21 | H22 | 117.8° | 119.9° |
| C3 | C2 | N1 | C9 | 62.7° | 60.0° |
| C3 | C2 | N1 | C10 | 61.0° | 180.0° |
| C3 | C2 | N1 | C8 | 179.4° | 60.0° |
| H31 | C3 | C2 | N1 | 63.4° | 60.0° |
| H31 | C3 | C2 | H21 | 179.8° | 179.9° |
| H31 | C3 | C2 | H22 | 56.6° | 60.0° |
| H32 | C3 | C2 | N1 | 56.2° | 60.0° |
| H32 | C3 | C2 | H21 | 60.2° | 60.0° |
| H32 | C3 | C2 | H22 | 176.2° | 180.0° |
| N1 | C2 | H21 | H22 | 117.8° | 120.0° |
| C2 | N1 | C9 | C10 | 124.6° | 120.0° |
| C2 | N1 | C9 | C8 | 116.6° | 120.0° |
| C2 | N1 | C10 | C8 | 118.1° | 120.0° |
| C2 | N1 | C9 | H91 | 86.9° | 60.0° |
| C2 | N1 | C9 | H92 | 153.1° | 180.0° |
| C2 | N1 | C9 | H93 | 33.1° | 60.1° |
| C2 | N1 | C10 | H101 | 25.5° | 60.0° |
| C2 | N1 | C10 | H102 | 94.5° | 180.0° |
| C2 | N1 | C10 | H103 | 145.5° | 60.0° |
| C2 | N1 | C8 | H81 | 93.8° | 60.0° |
| C2 | N1 | C8 | H82 | 26.2° | 180.0° |
| C2 | N1 | C8 | H83 | 146.2° | 60.0° |
| H21 | C2 | N1 | C9 | 179.1° | 60.0° |
| H21 | C2 | N1 | C10 | 55.4° | 59.9° |
| H21 | C2 | N1 | C8 | 64.2° | 180.0° |
| H22 | C2 | N1 | C9 | 57.3° | 180.0° |
| H22 | C2 | N1 | C10 | 179.1° | 60.0° |
| H22 | C2 | N1 | C8 | 59.4° | 60.0° |
| C9 | N1 | C10 | C8 | 117.2° | 120.0° |
| N1 | C9 | H91 | H92 | 120.0° | 120.0° |
| N1 | C9 | H91 | H93 | 120.0° | 120.1° |
| N1 | C9 | H92 | H93 | 120.0° | 120.0° |
| C9 | N1 | C10 | H101 | 99.2° | 179.9° |
| C9 | N1 | C10 | H102 | 140.8° | 60.0° |
| C9 | N1 | C10 | H103 | 20.8° | 60.0° |
| C9 | N1 | C8 | H81 | 146.3° | 60.0° |
| C9 | N1 | C8 | H82 | 93.6° | 60.0° |
| C9 | N1 | C8 | H83 | 26.4° | 180.0° |
| C10 | N1 | C9 | H91 | 37.8° | 60.0° |
| C10 | N1 | C9 | H92 | 82.2° | 60.0° |
| C10 | N1 | C9 | H93 | 157.7° | 180.0° |
| N1 | C10 | H101 | H102 | 120.0° | 120.0° |
| N1 | C10 | H101 | H103 | 120.0° | 120.0° |
| N1 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | N1 | C8 | H81 | 27.3° | 179.9° |
| C10 | N1 | C8 | H82 | 147.3° | 60.0° |
| C10 | N1 | C8 | H83 | 92.7° | 60.0° |
| C8 | N1 | C9 | H91 | 156.5° | 180.0° |
| C8 | N1 | C9 | H92 | 36.5° | 60.0° |
| C8 | N1 | C9 | H93 | 83.5° | 60.0° |
| C8 | N1 | C10 | H101 | 143.6° | 60.1° |
| C8 | N1 | C10 | H102 | 23.6° | 60.0° |
| C8 | N1 | C10 | H103 | 96.4° | 180.0° |
| N1 | C8 | H81 | H82 | 120.0° | 119.9° |
| N1 | C8 | H81 | H83 | 120.0° | 120.0° |
| N1 | C8 | H82 | H83 | 120.0° | 120.0° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.1° |
