AIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C5 | sing | 1.55Å | 1.53Å | |
| C2 | C6 | sing | 1.47Å | 1.49Å | |
| C2 | N1 | sing | 1.48Å | 1.49Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C7 | sing | 1.54Å | 1.55Å | |
| C3 | C8 | sing | 1.53Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C9 | sing | 1.51Å | 1.55Å | |
| C4 | N1 | sing | 1.35Å | 1.39Å | |
| C4 | O10 | doub | 1.21Å | 1.23Å | |
| C5 | C7 | sing | 1.55Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C11 | trip | 1.17Å | 1.19Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | N12 | sing | 1.47Å | 1.35Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C13 | sing | 1.53Å | 1.54Å | |
| C9 | N14 | sing | 1.47Å | 1.45Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.05Å | 1.00Å | |
| N12 | H121 | sing | 1.01Å | 1.00Å | |
| N12 | H122 | sing | 1.01Å | 1.00Å | |
| C13 | C16 | sing | 1.54Å | 1.53Å | |
| C13 | C17 | sing | 1.54Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N14 | H141 | sing | 1.01Å | 1.00Å | |
| N14 | H142 | sing | 1.01Å | 1.00Å | |
| C16 | C18 | sing | 1.54Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C19 | sing | 1.55Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.55Å | 1.54Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C2 | C6 | 111.0° | 110.4° |
| C5 | C2 | N1 | 103.5° | 104.9° |
| C5 | C2 | H2 | 112.0° | 110.4° |
| C2 | C5 | C7 | 104.2° | 101.6° |
| C2 | C5 | H51 | 111.3° | 111.0° |
| C2 | C5 | H52 | 112.4° | 111.0° |
| C6 | C2 | N1 | 108.3° | 110.5° |
| C6 | C2 | H2 | 107.5° | 110.3° |
| C2 | C6 | C11 | 177.2° | 180.0° |
| N1 | C2 | H2 | 114.5° | 110.3° |
| C2 | N1 | C3 | 111.2° | 108.5° |
| C2 | N1 | C4 | 125.8° | 125.6° |
| C7 | C3 | C8 | 103.8° | 109.9° |
| C7 | C3 | N1 | 104.3° | 107.4° |
| C7 | C3 | H3 | 118.4° | 109.9° |
| C3 | C7 | C5 | 105.7° | 103.0° |
| C3 | C7 | H71 | 110.8° | 110.8° |
| C3 | C7 | H72 | 111.6° | 110.7° |
| C8 | C3 | N1 | 115.4° | 109.8° |
| C8 | C3 | H3 | 107.9° | 109.9° |
| C3 | C8 | N12 | 121.1° | 109.4° |
| C3 | C8 | H81 | 105.7° | 109.5° |
| C3 | C8 | H82 | 103.1° | 109.5° |
| N1 | C3 | H3 | 107.4° | 109.9° |
| C3 | N1 | C4 | 122.9° | 125.8° |
| C9 | C4 | N1 | 119.2° | 120.0° |
| C9 | C4 | O10 | 116.9° | 120.0° |
| C4 | C9 | C13 | 116.6° | 109.4° |
| C4 | C9 | N14 | 106.0° | 109.5° |
| C4 | C9 | H9 | 107.7° | 109.5° |
| N1 | C4 | O10 | 124.0° | 120.0° |
| C7 | C5 | H51 | 111.3° | 111.0° |
| C7 | C5 | H52 | 112.4° | 111.0° |
| C5 | C7 | H71 | 110.8° | 110.7° |
| C5 | C7 | H72 | 111.6° | 110.7° |
| H51 | C5 | H52 | 105.4° | 110.9° |
| C6 | C11 | H11 | 180.0° | 179.9° |
| H71 | C7 | H72 | 106.5° | 110.7° |
| N12 | C8 | H81 | 105.7° | 109.5° |
| N12 | C8 | H82 | 103.0° | 109.4° |
| C8 | N12 | H121 | 109.5° | 106.7° |
| C8 | N12 | H122 | 109.5° | 106.7° |
| H81 | C8 | H82 | 119.2° | 109.5° |
| C13 | C9 | N14 | 111.2° | 109.5° |
| C13 | C9 | H9 | 102.1° | 109.5° |
| C9 | C13 | C16 | 114.4° | 110.0° |
| C9 | C13 | C17 | 117.1° | 110.1° |
| C9 | C13 | H13 | 98.3° | 110.0° |
| N14 | C9 | H9 | 113.4° | 109.5° |
| C9 | N14 | H141 | 109.5° | 106.7° |
| C9 | N14 | H142 | 109.5° | 106.7° |
| H121 | N12 | H122 | 109.5° | 106.7° |
| C16 | C13 | C17 | 102.2° | 106.6° |
| C16 | C13 | H13 | 114.2° | 110.0° |
| C13 | C16 | C18 | 103.9° | 106.6° |
| C13 | C16 | H161 | 111.4° | 110.0° |
| C13 | C16 | H162 | 112.6° | 110.0° |
| C17 | C13 | H13 | 111.4° | 110.1° |
| C13 | C17 | C19 | 103.4° | 104.2° |
| C13 | C17 | H171 | 111.6° | 110.5° |
| C13 | C17 | H172 | 112.8° | 110.5° |
| H141 | N14 | H142 | 109.5° | 106.7° |
| C18 | C16 | H161 | 111.4° | 110.1° |
| C18 | C16 | H162 | 112.6° | 110.0° |
| C16 | C18 | C19 | 105.6° | 104.2° |
| C16 | C18 | H181 | 110.8° | 110.5° |
| C16 | C18 | H182 | 111.7° | 110.5° |
| H161 | C16 | H162 | 105.2° | 110.1° |
| C19 | C17 | H171 | 111.5° | 110.5° |
| C19 | C17 | H172 | 112.8° | 110.5° |
| C17 | C19 | C18 | 106.2° | 102.8° |
| C17 | C19 | H191 | 110.5° | 110.8° |
| C17 | C19 | H192 | 111.2° | 110.8° |
| H171 | C17 | H172 | 104.9° | 110.5° |
| C19 | C18 | H181 | 110.8° | 110.5° |
| C19 | C18 | H182 | 111.7° | 110.5° |
| C18 | C19 | H191 | 110.6° | 110.8° |
| C18 | C19 | H192 | 111.3° | 110.7° |
| H181 | C18 | H182 | 106.5° | 110.6° |
| H191 | C19 | H192 | 107.0° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C2 | C6 | N1 | 113.0° | 115.5° |
| C5 | C2 | C6 | H2 | 122.8° | 122.2° |
| C5 | C2 | N1 | H2 | 122.2° | 118.9° |
| C2 | C5 | C7 | C3 | 31.6° | 35.5° |
| C5 | C2 | N1 | C3 | 21.7° | 24.2° |
| C5 | C2 | N1 | C4 | 158.5° | 155.8° |
| C2 | C5 | C7 | H51 | 120.0° | 118.1° |
| C2 | C5 | C7 | H52 | 122.0° | 118.1° |
| C2 | C5 | H51 | H52 | 122.1° | 123.9° |
| C5 | C2 | C6 | C11 | 127.7° | 42.8° |
| C2 | C5 | C7 | H71 | 151.7° | 82.9° |
| C2 | C5 | C7 | H72 | 89.8° | 153.9° |
| C6 | C2 | N1 | H2 | 119.9° | 122.2° |
| C6 | C2 | N1 | C3 | 96.1° | 94.7° |
| C6 | C2 | N1 | C4 | 83.7° | 85.3° |
| C6 | C2 | C5 | C7 | 83.6° | 81.9° |
| C6 | C2 | C5 | H51 | 36.3° | 36.2° |
| C6 | C2 | C5 | H52 | 154.3° | 160.0° |
| C2 | C6 | C11 | H11 | 84.6° | 125.9° |
| C2 | N1 | C3 | C7 | 2.3° | 1.1° |
| C2 | N1 | C3 | C8 | 110.9° | 118.3° |
| C2 | N1 | C3 | C4 | 179.8° | 180.0° |
| C2 | N1 | C3 | H3 | 128.7° | 120.6° |
| C2 | N1 | C4 | C9 | 0.7° | 5.1° |
| C2 | N1 | C4 | O10 | 179.7° | 174.9° |
| N1 | C2 | C5 | C7 | 32.3° | 37.1° |
| N1 | C2 | C5 | H51 | 152.3° | 155.1° |
| N1 | C2 | C5 | H52 | 89.7° | 81.0° |
| N1 | C2 | C6 | C11 | 14.8° | 72.7° |
| H2 | C2 | N1 | C3 | 144.0° | 143.1° |
| H2 | C2 | N1 | C4 | 36.3° | 36.9° |
| H2 | C2 | C5 | C7 | 156.2° | 155.9° |
| H2 | C2 | C5 | H51 | 83.8° | 86.0° |
| H2 | C2 | C5 | H52 | 34.2° | 37.8° |
| H2 | C2 | C6 | C11 | 109.5° | 165.1° |
| C7 | C3 | C8 | N1 | 113.5° | 117.9° |
| C7 | C3 | C8 | H3 | 126.4° | 121.1° |
| C7 | C3 | N1 | H3 | 126.4° | 119.6° |
| C7 | C3 | N1 | C4 | 177.9° | 178.9° |
| C3 | C7 | C5 | H71 | 120.0° | 118.5° |
| C3 | C7 | C5 | H72 | 121.5° | 118.4° |
| C3 | C7 | C5 | H51 | 151.6° | 153.6° |
| C3 | C7 | C5 | H52 | 90.3° | 82.5° |
| C3 | C7 | H71 | H72 | 121.5° | 123.3° |
| C7 | C3 | C8 | N12 | 112.2° | 65.7° |
| C7 | C3 | C8 | H81 | 127.8° | 174.3° |
| C7 | C3 | C8 | H82 | 2.0° | 54.3° |
| C8 | C3 | N1 | H3 | 120.3° | 121.0° |
| C8 | C3 | N1 | C4 | 68.8° | 61.6° |
| C8 | C3 | C7 | C5 | 139.7° | 141.6° |
| C8 | C3 | C7 | H71 | 100.3° | 23.2° |
| C8 | C3 | C7 | H72 | 18.2° | 100.1° |
| C3 | C8 | N12 | H81 | 120.0° | 120.0° |
| C3 | C8 | N12 | H82 | 114.2° | 120.0° |
| C3 | C8 | H81 | H82 | 115.2° | 120.1° |
| C3 | C8 | N12 | H121 | 86.4° | 174.8° |
| C3 | C8 | N12 | H122 | 153.6° | 71.5° |
| C3 | N1 | C4 | C9 | 179.5° | 174.9° |
| C3 | N1 | C4 | O10 | 0.0° | 5.1° |
| N1 | C3 | C7 | C5 | 18.4° | 22.2° |
| N1 | C3 | C7 | H71 | 138.4° | 96.2° |
| N1 | C3 | C7 | H72 | 103.1° | 140.5° |
| N1 | C3 | C8 | N12 | 1.3° | 176.4° |
| N1 | C3 | C8 | H81 | 118.6° | 56.4° |
| N1 | C3 | C8 | H82 | 115.5° | 63.6° |
| H3 | C3 | N1 | C4 | 51.5° | 59.4° |
| H3 | C3 | C7 | C5 | 100.8° | 97.4° |
| H3 | C3 | C7 | H71 | 19.2° | 144.2° |
| H3 | C3 | C7 | H72 | 137.7° | 21.0° |
| H3 | C3 | C8 | N12 | 121.4° | 55.4° |
| H3 | C3 | C8 | H81 | 1.4° | 64.6° |
| H3 | C3 | C8 | H82 | 124.4° | 175.4° |
| C9 | C4 | N1 | O10 | 179.6° | 180.0° |
| C4 | C9 | C13 | N14 | 121.7° | 120.0° |
| C4 | C9 | C13 | H9 | 117.0° | 120.0° |
| C4 | C9 | N14 | H9 | 117.9° | 120.0° |
| C4 | C9 | C13 | C16 | 165.2° | 177.4° |
| C4 | C9 | C13 | C17 | 75.4° | 60.3° |
| C4 | C9 | C13 | H13 | 43.8° | 61.2° |
| C4 | C9 | N14 | H141 | 54.9° | 62.2° |
| C4 | C9 | N14 | H142 | 65.1° | 51.6° |
| N1 | C4 | C9 | C13 | 95.2° | 80.0° |
| N1 | C4 | C9 | N14 | 140.5° | 160.0° |
| N1 | C4 | C9 | H9 | 18.8° | 40.0° |
| O10 | C4 | C9 | C13 | 85.2° | 100.0° |
| O10 | C4 | C9 | N14 | 39.1° | 20.0° |
| O10 | C4 | C9 | H9 | 160.8° | 140.0° |
| C7 | C5 | H51 | H52 | 122.2° | 123.9° |
| C5 | C7 | H71 | H72 | 121.5° | 123.1° |
| H51 | C5 | C7 | H71 | 88.4° | 35.1° |
| H51 | C5 | C7 | H72 | 30.2° | 88.0° |
| H52 | C5 | C7 | H71 | 29.7° | 159.0° |
| H52 | C5 | C7 | H72 | 148.2° | 35.8° |
| N12 | C8 | H81 | H82 | 115.2° | 119.9° |
| C8 | N12 | H121 | H122 | 120.0° | 113.7° |
| H81 | C8 | N12 | H121 | 33.6° | 65.2° |
| H81 | C8 | N12 | H122 | 86.4° | 48.6° |
| H82 | C8 | N12 | H121 | 159.4° | 54.7° |
| H82 | C8 | N12 | H122 | 39.4° | 168.5° |
| C13 | C9 | N14 | H9 | 114.4° | 120.0° |
| C9 | C13 | C16 | C17 | 127.5° | 119.3° |
| C9 | C13 | C16 | H13 | 112.2° | 121.3° |
| C9 | C13 | C17 | H13 | 111.9° | 121.5° |
| C13 | C9 | N14 | H141 | 177.5° | 177.8° |
| C13 | C9 | N14 | H142 | 62.5° | 68.4° |
| C9 | C13 | C16 | C18 | 169.1° | 119.3° |
| C9 | C13 | C16 | H161 | 70.9° | 121.4° |
| C9 | C13 | C16 | H162 | 47.0° | 0.0° |
| C9 | C13 | C17 | C19 | 167.1° | 142.8° |
| C9 | C13 | C17 | H171 | 47.1° | 24.2° |
| C9 | C13 | C17 | H172 | 70.7° | 98.5° |
| N14 | C9 | C13 | C16 | 73.2° | 57.4° |
| N14 | C9 | C13 | C17 | 46.3° | 59.7° |
| N14 | C9 | C13 | H13 | 165.5° | 178.8° |
| C9 | N14 | H141 | H142 | 120.0° | 113.8° |
| H9 | C9 | C13 | C16 | 48.1° | 62.6° |
| H9 | C9 | C13 | C17 | 167.6° | 179.8° |
| H9 | C9 | C13 | H13 | 73.2° | 58.7° |
| H9 | C9 | N14 | H141 | 63.1° | 57.8° |
| H9 | C9 | N14 | H142 | 176.9° | 171.6° |
| C16 | C13 | C17 | H13 | 122.3° | 119.3° |
| C13 | C16 | C18 | H161 | 120.0° | 119.2° |
| C13 | C16 | C18 | H162 | 122.1° | 119.3° |
| C13 | C16 | H161 | H162 | 122.3° | 121.4° |
| C16 | C13 | C17 | C19 | 41.3° | 23.6° |
| C16 | C13 | C17 | H171 | 78.6° | 95.0° |
| C16 | C13 | C17 | H172 | 163.5° | 142.3° |
| C13 | C16 | C18 | C19 | 25.7° | 23.6° |
| C13 | C16 | C18 | H181 | 94.3° | 142.3° |
| C13 | C16 | C18 | H182 | 147.2° | 95.1° |
| C17 | C13 | C16 | C18 | 41.6° | 0.0° |
| C17 | C13 | C16 | H161 | 161.6° | 119.3° |
| C17 | C13 | C16 | H162 | 80.5° | 119.3° |
| C13 | C17 | C19 | H171 | 120.0° | 118.6° |
| C13 | C17 | C19 | H172 | 122.2° | 118.7° |
| C13 | C17 | H171 | H172 | 122.5° | 122.6° |
| C13 | C17 | C19 | C18 | 25.6° | 38.0° |
| C13 | C17 | C19 | H191 | 145.6° | 80.4° |
| C13 | C17 | C19 | H192 | 95.6° | 156.3° |
| H13 | C13 | C16 | C18 | 78.7° | 119.4° |
| H13 | C13 | C16 | H161 | 41.3° | 0.1° |
| H13 | C13 | C16 | H162 | 159.2° | 121.4° |
| H13 | C13 | C17 | C19 | 80.9° | 95.7° |
| H13 | C13 | C17 | H171 | 159.1° | 145.6° |
| H13 | C13 | C17 | H172 | 41.3° | 23.0° |
| C18 | C16 | H161 | H162 | 122.3° | 121.5° |
| C16 | C18 | C19 | C17 | 0.0° | 38.0° |
| C16 | C18 | C19 | H181 | 120.0° | 118.6° |
| C16 | C18 | C19 | H182 | 121.5° | 118.7° |
| C16 | C18 | H181 | H182 | 121.6° | 122.6° |
| C16 | C18 | C19 | H191 | 119.9° | 80.4° |
| C16 | C18 | C19 | H192 | 121.3° | 156.3° |
| H161 | C16 | C18 | C19 | 145.6° | 95.6° |
| H161 | C16 | C18 | H181 | 25.7° | 23.0° |
| H161 | C16 | C18 | H182 | 92.8° | 145.7° |
| H162 | C16 | C18 | C19 | 96.4° | 142.9° |
| H162 | C16 | C18 | H181 | 143.6° | 98.5° |
| H162 | C16 | C18 | H182 | 25.1° | 24.2° |
| C19 | C17 | H171 | H172 | 122.4° | 122.6° |
| C17 | C19 | C18 | H191 | 120.0° | 118.4° |
| C17 | C19 | C18 | H192 | 121.2° | 118.3° |
| C17 | C19 | C18 | H181 | 119.9° | 156.6° |
| C17 | C19 | C18 | H182 | 121.6° | 80.7° |
| C17 | C19 | H191 | H192 | 121.3° | 123.3° |
| H171 | C17 | C19 | C18 | 94.4° | 80.7° |
| H171 | C17 | C19 | H191 | 25.6° | 161.0° |
| H171 | C17 | C19 | H192 | 144.4° | 37.6° |
| H172 | C17 | C19 | C18 | 147.8° | 156.7° |
| H172 | C17 | C19 | H191 | 92.2° | 38.3° |
| H172 | C17 | C19 | H192 | 26.6° | 85.0° |
| C19 | C18 | H181 | H182 | 121.6° | 122.7° |
| C18 | C19 | H191 | H192 | 121.4° | 123.3° |
| H181 | C18 | C19 | H191 | 120.1° | 38.3° |
| H181 | C18 | C19 | H192 | 1.3° | 85.1° |
| H182 | C18 | C19 | H191 | 1.6° | 161.0° |
| H182 | C18 | C19 | H192 | 117.2° | 37.6° |
