AOP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | N3 | sing | 1.47Å | 1.28Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| N3 | O4 | sing | 1.46Å | 1.32Å | |
| N3 | HN3 | sing | 1.01Å | 1.02Å | |
| O4 | C5 | sing | 1.43Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 124.3° | 120.1° |
| O1 | C1 | H1 | 106.9° | 120.0° |
| C2 | C1 | H1 | 128.8° | 119.9° |
| C1 | C2 | N3 | 125.0° | 109.6° |
| C1 | C2 | H21 | 106.7° | 109.4° |
| C1 | C2 | H22 | 106.7° | 109.5° |
| N3 | C2 | H21 | 106.7° | 109.4° |
| N3 | C2 | H22 | 106.7° | 109.5° |
| C2 | N3 | O4 | 121.5° | 106.8° |
| C2 | N3 | HN3 | 107.9° | 106.7° |
| H21 | C2 | H22 | 102.9° | 109.4° |
| O4 | N3 | HN3 | 107.9° | 106.7° |
| N3 | O4 | C5 | 121.5° | 106.8° |
| O4 | C5 | C6 | 110.4° | 109.5° |
| O4 | C5 | H51 | 111.9° | 109.5° |
| O4 | C5 | H52 | 111.9° | 109.4° |
| C6 | C5 | H51 | 111.9° | 109.5° |
| C6 | C5 | H52 | 111.9° | 109.5° |
| C5 | C6 | C7 | 111.4° | 109.5° |
| C5 | C6 | H61 | 111.5° | 109.5° |
| C5 | C6 | H62 | 111.5° | 109.5° |
| H51 | C5 | H52 | 98.5° | 109.4° |
| C7 | C6 | H61 | 111.5° | 109.5° |
| C7 | C6 | H62 | 111.5° | 109.5° |
| C6 | C7 | C8 | 110.7° | 109.5° |
| C6 | C7 | H71 | 111.7° | 109.5° |
| C6 | C7 | H72 | 111.7° | 109.5° |
| H61 | C6 | H62 | 98.9° | 109.4° |
| C8 | C7 | H71 | 111.8° | 109.4° |
| C8 | C7 | H72 | 111.8° | 109.4° |
| C7 | C8 | C9 | 111.7° | 109.5° |
| C7 | C8 | H81 | 111.3° | 109.5° |
| C7 | C8 | H82 | 111.4° | 109.4° |
| H71 | C7 | H72 | 98.6° | 109.5° |
| C9 | C8 | H81 | 111.4° | 109.5° |
| C9 | C8 | H82 | 111.4° | 109.4° |
| C8 | C9 | H91 | 111.7° | 109.5° |
| C8 | C9 | H92 | 111.4° | 109.4° |
| C8 | C9 | H93 | 111.4° | 109.5° |
| H81 | C8 | H82 | 99.0° | 109.5° |
| H91 | C9 | H92 | 111.4° | 109.4° |
| H91 | C9 | H93 | 111.4° | 109.5° |
| H92 | C9 | H93 | 98.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1 | 180.0° | 180.0° |
| O1 | C1 | C2 | N3 | 3.1° | 120.0° |
| O1 | C1 | C2 | H21 | 122.1° | 0.0° |
| O1 | C1 | C2 | H22 | 128.3° | 120.0° |
| C1 | C2 | N3 | H21 | 125.2° | 120.0° |
| C1 | C2 | N3 | H22 | 125.2° | 120.1° |
| C1 | C2 | H21 | H22 | 112.2° | 120.0° |
| C1 | C2 | N3 | O4 | 178.2° | 180.0° |
| C1 | C2 | N3 | HN3 | 56.5° | 66.2° |
| H1 | C1 | C2 | N3 | 176.9° | 60.0° |
| H1 | C1 | C2 | H21 | 57.8° | 180.0° |
| H1 | C1 | C2 | H22 | 51.7° | 60.1° |
| N3 | C2 | H21 | H22 | 112.2° | 120.0° |
| C2 | N3 | O4 | HN3 | 125.3° | 113.8° |
| C2 | N3 | O4 | C5 | 179.3° | 179.9° |
| H21 | C2 | N3 | O4 | 56.6° | 60.0° |
| H21 | C2 | N3 | HN3 | 68.7° | 173.8° |
| H22 | C2 | N3 | O4 | 53.0° | 60.0° |
| H22 | C2 | N3 | HN3 | 178.2° | 53.9° |
| N3 | O4 | C5 | C6 | 174.6° | 180.0° |
| N3 | O4 | C5 | H51 | 49.3° | 60.0° |
| N3 | O4 | C5 | H52 | 60.1° | 60.0° |
| HN3 | N3 | O4 | C5 | 54.0° | 66.2° |
| O4 | C5 | C6 | H51 | 125.3° | 120.1° |
| O4 | C5 | C6 | H52 | 125.3° | 120.0° |
| O4 | C5 | H51 | H52 | 117.7° | 120.0° |
| O4 | C5 | C6 | C7 | 92.0° | 180.0° |
| O4 | C5 | C6 | H61 | 33.3° | 59.9° |
| O4 | C5 | C6 | H62 | 142.8° | 60.0° |
| C6 | C5 | H51 | H52 | 117.8° | 120.0° |
| C5 | C6 | C7 | H61 | 125.3° | 120.0° |
| C5 | C6 | C7 | H62 | 125.2° | 120.0° |
| C5 | C6 | H61 | H62 | 117.4° | 120.0° |
| C5 | C6 | C7 | C8 | 150.8° | 180.0° |
| C5 | C6 | C7 | H71 | 25.5° | 60.0° |
| C5 | C6 | C7 | H72 | 83.9° | 60.1° |
| H51 | C5 | C6 | C7 | 142.7° | 60.0° |
| H51 | C5 | C6 | H61 | 92.0° | 180.0° |
| H51 | C5 | C6 | H62 | 17.5° | 60.0° |
| H52 | C5 | C6 | C7 | 33.3° | 60.0° |
| H52 | C5 | C6 | H61 | 158.5° | 60.0° |
| H52 | C5 | C6 | H62 | 92.0° | 180.0° |
| C7 | C6 | H61 | H62 | 117.4° | 120.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.1° |
| C6 | C7 | C8 | H72 | 125.3° | 119.9° |
| C6 | C7 | H71 | H72 | 117.6° | 120.1° |
| C6 | C7 | C8 | C9 | 80.6° | 180.0° |
| C6 | C7 | C8 | H81 | 154.1° | 60.0° |
| C6 | C7 | C8 | H82 | 44.6° | 60.1° |
| H61 | C6 | C7 | C8 | 83.9° | 59.9° |
| H61 | C6 | C7 | H71 | 150.8° | 180.0° |
| H61 | C6 | C7 | H72 | 41.4° | 60.0° |
| H62 | C6 | C7 | C8 | 25.6° | 60.0° |
| H62 | C6 | C7 | H71 | 99.7° | 60.0° |
| H62 | C6 | C7 | H72 | 150.9° | 179.9° |
| C8 | C7 | H71 | H72 | 117.7° | 119.9° |
| C7 | C8 | C9 | H81 | 125.2° | 120.1° |
| C7 | C8 | C9 | H82 | 125.3° | 120.0° |
| C7 | C8 | H81 | H82 | 117.3° | 120.0° |
| C7 | C8 | C9 | H91 | 180.0° | 180.0° |
| C7 | C8 | C9 | H92 | 54.7° | 60.0° |
| C7 | C8 | C9 | H93 | 54.7° | 59.9° |
| H71 | C7 | C8 | C9 | 44.6° | 59.9° |
| H71 | C7 | C8 | H81 | 80.6° | 180.0° |
| H71 | C7 | C8 | H82 | 169.9° | 60.0° |
| H72 | C7 | C8 | C9 | 154.1° | 60.1° |
| H72 | C7 | C8 | H81 | 28.9° | 60.0° |
| H72 | C7 | C8 | H82 | 80.6° | 180.0° |
| C9 | C8 | H81 | H82 | 117.3° | 120.0° |
| C8 | C9 | H91 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H93 | 125.2° | 120.1° |
| C8 | C9 | H92 | H93 | 117.2° | 120.0° |
| H81 | C8 | C9 | H91 | 54.8° | 60.0° |
| H81 | C8 | C9 | H92 | 179.9° | 60.0° |
| H81 | C8 | C9 | H93 | 70.5° | 180.0° |
| H82 | C8 | C9 | H91 | 54.8° | 60.0° |
| H82 | C8 | C9 | H92 | 70.5° | 180.0° |
| H82 | C8 | C9 | H93 | 180.0° | 60.0° |
| H91 | C9 | H92 | H93 | 117.3° | 120.0° |
