ACH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.51Å | |
| N1 | C8 | sing | 1.47Å | 1.50Å | |
| N1 | C9 | sing | 1.47Å | 1.50Å | |
| N1 | C10 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | O4 | sing | 1.45Å | 1.44Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| O4 | C5 | sing | 1.34Å | 1.43Å | |
| C5 | O7 | doub | 1.21Å | 1.39Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H63 | sing | 1.09Å | 1.11Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 108.2° | 109.5° |
| C2 | N1 | C9 | 112.2° | 109.5° |
| C2 | N1 | C10 | 110.8° | 109.5° |
| N1 | C2 | C3 | 122.2° | 109.5° |
| N1 | C2 | H21 | 107.7° | 109.5° |
| N1 | C2 | H22 | 107.7° | 109.4° |
| C8 | N1 | C9 | 106.8° | 109.5° |
| C8 | N1 | C10 | 109.0° | 109.4° |
| N1 | C8 | H81 | 108.2° | 109.5° |
| N1 | C8 | H82 | 112.6° | 109.5° |
| N1 | C8 | H83 | 112.6° | 109.5° |
| C9 | N1 | C10 | 109.6° | 109.5° |
| N1 | C9 | H91 | 112.3° | 109.4° |
| N1 | C9 | H92 | 111.2° | 109.5° |
| N1 | C9 | H93 | 111.1° | 109.5° |
| N1 | C10 | H101 | 110.8° | 109.5° |
| N1 | C10 | H102 | 111.7° | 109.5° |
| N1 | C10 | H103 | 111.7° | 109.4° |
| C3 | C2 | H21 | 107.7° | 109.5° |
| C3 | C2 | H22 | 107.6° | 109.5° |
| C2 | C3 | O4 | 109.3° | 109.5° |
| C2 | C3 | H31 | 112.3° | 109.4° |
| C2 | C3 | H32 | 112.3° | 109.5° |
| H21 | C2 | H22 | 102.2° | 109.5° |
| O4 | C3 | H31 | 112.3° | 109.5° |
| O4 | C3 | H32 | 112.3° | 109.5° |
| C3 | O4 | C5 | 129.0° | 120.0° |
| H31 | C3 | H32 | 98.1° | 109.5° |
| O4 | C5 | O7 | 111.0° | 120.0° |
| O4 | C5 | C6 | 104.8° | 120.0° |
| O7 | C5 | C6 | 109.7° | 120.0° |
| C5 | C6 | H61 | 104.8° | 109.4° |
| C5 | C6 | H62 | 114.0° | 109.5° |
| C5 | C6 | H63 | 113.9° | 109.5° |
| H61 | C6 | H62 | 113.9° | 109.4° |
| H61 | C6 | H63 | 113.9° | 109.5° |
| H62 | C6 | H63 | 96.5° | 109.4° |
| H81 | C8 | H82 | 112.7° | 109.4° |
| H81 | C8 | H83 | 112.7° | 109.4° |
| H82 | C8 | H83 | 97.8° | 109.5° |
| H91 | C9 | H92 | 111.2° | 109.4° |
| H91 | C9 | H93 | 111.2° | 109.5° |
| H92 | C9 | H93 | 99.2° | 109.5° |
| H101 | C10 | H102 | 111.7° | 109.5° |
| H101 | C10 | H103 | 111.8° | 109.5° |
| H102 | C10 | H103 | 98.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | C9 | 121.1° | 120.0° |
| C2 | N1 | C8 | C10 | 120.6° | 120.0° |
| C2 | N1 | C9 | C10 | 123.5° | 120.1° |
| N1 | C2 | C3 | H21 | 125.3° | 120.0° |
| N1 | C2 | C3 | H22 | 125.3° | 120.0° |
| N1 | C2 | H21 | H22 | 113.3° | 120.0° |
| N1 | C2 | C3 | O4 | 165.6° | 66.5° |
| N1 | C2 | C3 | H31 | 40.3° | 53.5° |
| N1 | C2 | C3 | H32 | 69.2° | 173.5° |
| C2 | N1 | C8 | H81 | 180.0° | 60.0° |
| C2 | N1 | C8 | H82 | 54.8° | 179.9° |
| C2 | N1 | C8 | H83 | 54.7° | 60.0° |
| C2 | N1 | C9 | H91 | 180.0° | 60.0° |
| C2 | N1 | C9 | H92 | 54.7° | 180.0° |
| C2 | N1 | C9 | H93 | 54.8° | 60.0° |
| C2 | N1 | C10 | H101 | 180.0° | 71.2° |
| C2 | N1 | C10 | H102 | 54.7° | 168.8° |
| C2 | N1 | C10 | H103 | 54.7° | 48.8° |
| C8 | N1 | C9 | C10 | 118.0° | 119.9° |
| C8 | N1 | C2 | C3 | 177.3° | 54.4° |
| C8 | N1 | C2 | H21 | 57.5° | 65.6° |
| C8 | N1 | C2 | H22 | 52.0° | 174.4° |
| N1 | C8 | H81 | H82 | 125.2° | 120.0° |
| N1 | C8 | H81 | H83 | 125.2° | 120.0° |
| N1 | C8 | H82 | H83 | 118.6° | 120.1° |
| C8 | N1 | C9 | H91 | 61.6° | 180.0° |
| C8 | N1 | C9 | H92 | 63.8° | 60.0° |
| C8 | N1 | C9 | H93 | 173.2° | 60.0° |
| C8 | N1 | C10 | H101 | 61.0° | 48.8° |
| C8 | N1 | C10 | H102 | 173.7° | 71.3° |
| C8 | N1 | C10 | H103 | 64.3° | 168.8° |
| C9 | N1 | C2 | C3 | 65.1° | 174.4° |
| C9 | N1 | C2 | H21 | 60.1° | 54.4° |
| C9 | N1 | C2 | H22 | 169.7° | 65.6° |
| C9 | N1 | C8 | H81 | 58.9° | 60.0° |
| C9 | N1 | C8 | H82 | 175.8° | 59.9° |
| C9 | N1 | C8 | H83 | 66.4° | 180.0° |
| N1 | C9 | H91 | H92 | 125.3° | 120.0° |
| N1 | C9 | H91 | H93 | 125.2° | 120.0° |
| N1 | C9 | H92 | H93 | 117.0° | 120.0° |
| C9 | N1 | C10 | H101 | 55.6° | 168.8° |
| C9 | N1 | C10 | H102 | 69.7° | 48.7° |
| C9 | N1 | C10 | H103 | 179.1° | 71.2° |
| C10 | N1 | C2 | C3 | 57.8° | 65.5° |
| C10 | N1 | C2 | H21 | 177.0° | 174.5° |
| C10 | N1 | C2 | H22 | 67.5° | 54.5° |
| C10 | N1 | C8 | H81 | 59.4° | 180.0° |
| C10 | N1 | C8 | H82 | 65.8° | 60.1° |
| C10 | N1 | C8 | H83 | 175.3° | 60.0° |
| C10 | N1 | C9 | H91 | 56.4° | 60.0° |
| C10 | N1 | C9 | H92 | 178.2° | 59.9° |
| C10 | N1 | C9 | H93 | 68.8° | 180.0° |
| N1 | C10 | H101 | H102 | 125.3° | 120.0° |
| N1 | C10 | H101 | H103 | 125.3° | 120.0° |
| N1 | C10 | H102 | H103 | 117.6° | 119.9° |
| C3 | C2 | H21 | H22 | 113.2° | 120.0° |
| C2 | C3 | O4 | H31 | 125.3° | 120.0° |
| C2 | C3 | O4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 118.2° | 120.0° |
| C2 | C3 | O4 | C5 | 172.9° | 180.0° |
| H21 | C2 | C3 | O4 | 69.2° | 173.5° |
| H21 | C2 | C3 | H31 | 165.6° | 66.5° |
| H21 | C2 | C3 | H32 | 56.1° | 53.5° |
| H22 | C2 | C3 | O4 | 40.3° | 53.5° |
| H22 | C2 | C3 | H31 | 85.0° | 173.5° |
| H22 | C2 | C3 | H32 | 165.5° | 66.5° |
| O4 | C3 | H31 | H32 | 118.2° | 120.0° |
| C3 | O4 | C5 | O7 | 48.1° | 0.1° |
| C3 | O4 | C5 | C6 | 166.5° | 180.0° |
| H31 | C3 | O4 | C5 | 61.8° | 60.1° |
| H32 | C3 | O4 | C5 | 47.6° | 60.0° |
| O4 | C5 | O7 | C6 | 115.4° | 179.9° |
| O4 | C5 | C6 | H61 | 180.0° | 180.0° |
| O4 | C5 | C6 | H62 | 54.7° | 60.0° |
| O4 | C5 | C6 | H63 | 54.8° | 60.1° |
| O7 | C5 | C6 | H61 | 60.7° | 0.0° |
| O7 | C5 | C6 | H62 | 174.0° | 120.0° |
| O7 | C5 | C6 | H63 | 64.5° | 120.0° |
| C5 | C6 | H61 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H63 | 125.2° | 120.0° |
| C5 | C6 | H62 | H63 | 119.9° | 120.1° |
| H61 | C6 | H62 | H63 | 119.8° | 120.0° |
| H81 | C8 | H82 | H83 | 118.7° | 119.9° |
| H91 | C9 | H92 | H93 | 117.1° | 120.0° |
| H101 | C10 | H102 | H103 | 117.6° | 120.0° |
