1AD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C5 | sing | 1.55Å | 1.54Å | |
| C2 | C6 | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C7 | sing | 1.54Å | 1.53Å | |
| 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 | 1.56Å | |
| C4 | N1 | sing | 1.35Å | 1.41Å | |
| C4 | O10 | doub | 1.21Å | 1.24Å | |
| C5 | C7 | sing | 1.55Å | 1.53Å | |
| 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 | 1.33Å | |
| 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 | 1.46Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | C15 | sing | 1.47Å | 1.45Å | |
| N12 | H121 | sing | 1.01Å | 1.00Å | |
| N12 | H122 | sing | 1.01Å | 1.00Å | |
| C13 | C16 | sing | 1.54Å | 1.52Å | |
| 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 | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| 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 | 111.5° | 110.4° |
| C5 | C2 | N1 | 103.8° | 105.0° |
| C5 | C2 | H2 | 111.3° | 110.4° |
| C2 | C5 | C7 | 104.4° | 101.6° |
| C2 | C5 | H51 | 111.2° | 111.0° |
| C2 | C5 | H52 | 112.3° | 111.0° |
| C6 | C2 | N1 | 107.5° | 110.3° |
| C6 | C2 | H2 | 107.8° | 110.3° |
| C2 | C6 | C11 | 176.6° | 180.0° |
| N1 | C2 | H2 | 115.0° | 110.4° |
| C2 | N1 | C3 | 110.7° | 108.5° |
| C2 | N1 | C4 | 126.9° | 125.8° |
| C7 | C3 | C8 | 104.4° | 109.9° |
| C7 | C3 | N1 | 105.6° | 107.3° |
| C7 | C3 | H3 | 117.8° | 109.9° |
| C3 | C7 | C5 | 105.3° | 103.0° |
| C3 | C7 | H71 | 110.9° | 110.7° |
| C3 | C7 | H72 | 111.8° | 110.7° |
| C8 | C3 | N1 | 116.6° | 110.0° |
| C8 | C3 | H3 | 107.1° | 109.9° |
| C3 | C8 | N12 | 120.6° | 109.5° |
| C3 | C8 | H81 | 105.9° | 109.4° |
| C3 | C8 | H82 | 103.3° | 109.4° |
| N1 | C3 | H3 | 105.9° | 109.8° |
| C3 | N1 | C4 | 122.3° | 125.6° |
| C9 | C4 | N1 | 120.7° | 120.0° |
| C9 | C4 | O10 | 115.6° | 120.0° |
| C4 | C9 | C13 | 117.5° | 109.5° |
| C4 | C9 | N14 | 104.9° | 109.5° |
| C4 | C9 | H9 | 108.1° | 109.5° |
| N1 | C4 | O10 | 123.7° | 120.1° |
| C7 | C5 | H51 | 111.2° | 111.0° |
| C7 | C5 | H52 | 112.3° | 111.0° |
| C5 | C7 | H71 | 110.9° | 110.8° |
| C5 | C7 | H72 | 111.8° | 110.7° |
| H51 | C5 | H52 | 105.6° | 110.9° |
| C6 | C11 | C15 | 177.6° | 180.0° |
| H71 | C7 | H72 | 106.3° | 110.8° |
| N12 | C8 | H81 | 105.9° | 109.5° |
| N12 | C8 | H82 | 103.3° | 109.5° |
| C8 | N12 | H121 | 109.5° | 106.7° |
| C8 | N12 | H122 | 109.4° | 106.7° |
| H81 | C8 | H82 | 118.7° | 109.4° |
| C13 | C9 | N14 | 111.8° | 109.4° |
| C13 | C9 | H9 | 100.6° | 109.5° |
| C9 | C13 | C16 | 116.9° | 110.1° |
| C9 | C13 | C17 | 118.7° | 110.0° |
| C9 | C13 | H13 | 94.3° | 109.9° |
| N14 | C9 | H9 | 114.2° | 109.5° |
| C9 | N14 | H141 | 109.5° | 106.7° |
| C9 | N14 | H142 | 109.5° | 106.7° |
| C11 | C15 | H151 | 109.5° | 109.5° |
| C11 | C15 | H152 | 109.4° | 109.4° |
| C11 | C15 | H153 | 109.5° | 109.5° |
| H121 | N12 | H122 | 109.5° | 106.8° |
| C16 | C13 | C17 | 100.0° | 106.7° |
| C16 | C13 | H13 | 115.0° | 110.0° |
| C13 | C16 | C18 | 101.4° | 106.6° |
| C13 | C16 | H161 | 112.3° | 110.0° |
| C13 | C16 | H162 | 114.0° | 110.0° |
| C17 | C13 | H13 | 113.0° | 110.1° |
| C13 | C17 | C19 | 101.1° | 104.1° |
| C13 | C17 | H171 | 112.4° | 110.5° |
| C13 | C17 | H172 | 114.1° | 110.5° |
| H141 | N14 | H142 | 109.4° | 106.8° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| C18 | C16 | H161 | 112.3° | 110.0° |
| C18 | C16 | H162 | 113.9° | 110.0° |
| C16 | C18 | C19 | 104.9° | 104.2° |
| C16 | C18 | H181 | 111.0° | 110.5° |
| C16 | C18 | H182 | 112.0° | 110.5° |
| H161 | C16 | H162 | 103.4° | 110.1° |
| C19 | C17 | H171 | 112.4° | 110.5° |
| C19 | C17 | H172 | 114.1° | 110.5° |
| C17 | C19 | C18 | 105.1° | 102.7° |
| C17 | C19 | H191 | 111.0° | 110.8° |
| C17 | C19 | H192 | 111.9° | 110.7° |
| H171 | C17 | H172 | 103.2° | 110.6° |
| C19 | C18 | H181 | 111.0° | 110.5° |
| C19 | C18 | H182 | 112.0° | 110.5° |
| C18 | C19 | H191 | 111.0° | 110.8° |
| C18 | C19 | H192 | 111.9° | 110.7° |
| H181 | C18 | H182 | 106.0° | 110.5° |
| H191 | C19 | H192 | 106.1° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C2 | C6 | N1 | 113.1° | 115.6° |
| C5 | C2 | C6 | H2 | 122.4° | 122.2° |
| C5 | C2 | N1 | H2 | 121.8° | 118.9° |
| C2 | C5 | C7 | C3 | 30.0° | 35.5° |
| C5 | C2 | N1 | C3 | 20.8° | 24.2° |
| C5 | C2 | N1 | C4 | 158.7° | 155.9° |
| C2 | C5 | C7 | H51 | 120.0° | 118.1° |
| C2 | C5 | C7 | H52 | 121.9° | 118.1° |
| C2 | C5 | H51 | H52 | 122.1° | 123.9° |
| C5 | C2 | C6 | C11 | 170.5° | 18.5° |
| C2 | C5 | C7 | H71 | 150.0° | 153.8° |
| C2 | C5 | C7 | H72 | 91.6° | 82.8° |
| C6 | C2 | N1 | H2 | 120.0° | 122.2° |
| C6 | C2 | N1 | C3 | 97.4° | 94.8° |
| C6 | C2 | N1 | C4 | 83.1° | 85.2° |
| C6 | C2 | C5 | C7 | 84.4° | 81.8° |
| C6 | C2 | C5 | H51 | 35.6° | 160.1° |
| C6 | C2 | C5 | H52 | 153.7° | 36.3° |
| C2 | C6 | C11 | C15 | 37.6° | 132.1° |
| C2 | N1 | C3 | C7 | 2.3° | 1.1° |
| C2 | N1 | C3 | C8 | 113.1° | 118.5° |
| C2 | N1 | C3 | C4 | 179.5° | 180.0° |
| C2 | N1 | C3 | H3 | 127.9° | 120.5° |
| C2 | N1 | C4 | C9 | 0.8° | 0.1° |
| C2 | N1 | C4 | O10 | 179.9° | 179.9° |
| N1 | C2 | C5 | C7 | 31.0° | 37.1° |
| N1 | C2 | C5 | H51 | 151.0° | 81.0° |
| N1 | C2 | C5 | H52 | 90.9° | 155.2° |
| N1 | C2 | C6 | C11 | 76.4° | 134.0° |
| H2 | C2 | N1 | C3 | 142.6° | 143.1° |
| H2 | C2 | N1 | C4 | 36.9° | 37.0° |
| H2 | C2 | C5 | C7 | 155.2° | 156.0° |
| H2 | C2 | C5 | H51 | 84.8° | 37.9° |
| H2 | C2 | C5 | H52 | 33.3° | 85.9° |
| H2 | C2 | C6 | C11 | 48.1° | 103.8° |
| C7 | C3 | C8 | N1 | 116.1° | 117.9° |
| C7 | C3 | C8 | H3 | 125.6° | 121.0° |
| C7 | C3 | N1 | H3 | 125.6° | 119.4° |
| C7 | C3 | N1 | C4 | 177.2° | 179.0° |
| C3 | C7 | C5 | H71 | 120.0° | 118.3° |
| C3 | C7 | C5 | H72 | 121.6° | 118.3° |
| C3 | C7 | C5 | H51 | 150.0° | 82.6° |
| C3 | C7 | C5 | H52 | 91.9° | 153.6° |
| C3 | C7 | H71 | H72 | 121.7° | 123.2° |
| C7 | C3 | C8 | N12 | 115.2° | 173.6° |
| C7 | C3 | C8 | H81 | 124.8° | 66.4° |
| C7 | C3 | C8 | H82 | 0.7° | 53.5° |
| C8 | C3 | N1 | H3 | 119.0° | 121.1° |
| C8 | C3 | N1 | C4 | 67.4° | 61.5° |
| C8 | C3 | C7 | C5 | 141.0° | 141.7° |
| C8 | C3 | C7 | H71 | 99.0° | 99.8° |
| C8 | C3 | C7 | H72 | 19.4° | 23.4° |
| C3 | C8 | N12 | H81 | 120.0° | 120.0° |
| C3 | C8 | N12 | H82 | 114.5° | 120.0° |
| C3 | C8 | H81 | H82 | 115.4° | 119.9° |
| C3 | C8 | N12 | H121 | 86.6° | 66.2° |
| C3 | C8 | N12 | H122 | 153.4° | 180.0° |
| C3 | N1 | C4 | C9 | 178.6° | 180.0° |
| C3 | N1 | C4 | O10 | 0.5° | 0.0° |
| N1 | C3 | C7 | C5 | 17.5° | 22.1° |
| N1 | C3 | C7 | H71 | 137.5° | 140.6° |
| N1 | C3 | C7 | H72 | 104.1° | 96.2° |
| N1 | C3 | C8 | N12 | 0.9° | 55.6° |
| N1 | C3 | C8 | H81 | 119.1° | 175.7° |
| N1 | C3 | C8 | H82 | 115.4° | 64.4° |
| H3 | C3 | N1 | C4 | 51.6° | 59.6° |
| H3 | C3 | C7 | C5 | 100.4° | 97.2° |
| H3 | C3 | C7 | H71 | 19.6° | 21.2° |
| H3 | C3 | C7 | H72 | 138.0° | 144.5° |
| H3 | C3 | C8 | N12 | 119.2° | 65.4° |
| H3 | C3 | C8 | H81 | 0.8° | 54.6° |
| H3 | C3 | C8 | H82 | 126.3° | 174.5° |
| C9 | C4 | N1 | O10 | 179.1° | 180.0° |
| C4 | C9 | C13 | N14 | 121.4° | 120.0° |
| C4 | C9 | C13 | H9 | 116.9° | 120.1° |
| C4 | C9 | N14 | H9 | 118.1° | 120.1° |
| C4 | C9 | C13 | C16 | 168.8° | 179.5° |
| C4 | C9 | C13 | C17 | 48.9° | 63.2° |
| C4 | C9 | C13 | H13 | 70.3° | 58.2° |
| C4 | C9 | N14 | H141 | 56.7° | 53.4° |
| C4 | C9 | N14 | H142 | 63.3° | 167.3° |
| N1 | C4 | C9 | C13 | 90.9° | 80.0° |
| N1 | C4 | C9 | N14 | 144.1° | 160.0° |
| N1 | C4 | C9 | H9 | 21.9° | 40.0° |
| O10 | C4 | C9 | C13 | 89.9° | 100.0° |
| O10 | C4 | C9 | N14 | 35.0° | 20.0° |
| O10 | C4 | C9 | H9 | 157.2° | 140.0° |
| C7 | C5 | H51 | H52 | 122.0° | 123.9° |
| C5 | C7 | H71 | H72 | 121.7° | 123.3° |
| H51 | C5 | C7 | H71 | 90.0° | 35.7° |
| H51 | C5 | C7 | H72 | 28.4° | 159.1° |
| H52 | C5 | C7 | H71 | 28.1° | 88.1° |
| H52 | C5 | C7 | H72 | 146.5° | 35.3° |
| C6 | C11 | C15 | H151 | 73.3° | 55.9° |
| C6 | C11 | C15 | H152 | 166.7° | 175.9° |
| C6 | C11 | C15 | H153 | 46.7° | 64.1° |
| N12 | C8 | H81 | H82 | 115.4° | 120.0° |
| C8 | N12 | H121 | H122 | 120.0° | 113.9° |
| H81 | C8 | N12 | H121 | 33.4° | 53.8° |
| H81 | C8 | N12 | H122 | 86.6° | 60.0° |
| H82 | C8 | N12 | H121 | 158.9° | 173.8° |
| H82 | C8 | N12 | H122 | 38.9° | 59.9° |
| C13 | C9 | N14 | H9 | 113.4° | 120.0° |
| C9 | C13 | C16 | C17 | 129.5° | 119.3° |
| C9 | C13 | C16 | H13 | 109.2° | 121.3° |
| C9 | C13 | C17 | H13 | 109.0° | 121.3° |
| C13 | C9 | N14 | H141 | 174.9° | 66.5° |
| C13 | C9 | N14 | H142 | 65.1° | 47.3° |
| C9 | C13 | C16 | C18 | 179.3° | 119.3° |
| C9 | C13 | C16 | H161 | 60.7° | 121.4° |
| C9 | C13 | C16 | H162 | 56.5° | 0.1° |
| C9 | C13 | C17 | C19 | 177.8° | 142.9° |
| C9 | C13 | C17 | H171 | 57.8° | 24.3° |
| C9 | C13 | C17 | H172 | 59.2° | 98.4° |
| N14 | C9 | C13 | C16 | 47.4° | 60.5° |
| N14 | C9 | C13 | C17 | 72.5° | 56.8° |
| N14 | C9 | C13 | H13 | 168.2° | 178.2° |
| C9 | N14 | H141 | H142 | 120.0° | 113.8° |
| H9 | C9 | C13 | C16 | 74.2° | 59.5° |
| H9 | C9 | C13 | C17 | 165.9° | 176.7° |
| H9 | C9 | C13 | H13 | 46.6° | 61.9° |
| H9 | C9 | N14 | H141 | 61.5° | 173.5° |
| H9 | C9 | N14 | H142 | 178.5° | 72.6° |
| C11 | C15 | H151 | H152 | 120.0° | 120.0° |
| C11 | C15 | H151 | H153 | 120.0° | 120.0° |
| C11 | C15 | H152 | H153 | 120.0° | 120.0° |
| C16 | C13 | C17 | H13 | 122.7° | 119.3° |
| C13 | C16 | C18 | H161 | 120.0° | 119.3° |
| C13 | C16 | C18 | H162 | 122.9° | 119.2° |
| C13 | C16 | H161 | H162 | 123.3° | 121.5° |
| C16 | C13 | C17 | C19 | 49.6° | 23.6° |
| C16 | C13 | C17 | H171 | 70.5° | 95.1° |
| C16 | C13 | C17 | H172 | 172.5° | 142.2° |
| C13 | C16 | C18 | C19 | 30.6° | 23.7° |
| C13 | C16 | C18 | H181 | 89.4° | 142.3° |
| C13 | C16 | C18 | H182 | 152.3° | 95.0° |
| C17 | C13 | C16 | C18 | 49.8° | 0.0° |
| C17 | C13 | C16 | H161 | 169.8° | 119.3° |
| C17 | C13 | C16 | H162 | 73.0° | 119.2° |
| C13 | C17 | C19 | H171 | 120.0° | 118.6° |
| C13 | C17 | C19 | H172 | 123.0° | 118.6° |
| C13 | C17 | H171 | H172 | 123.4° | 122.6° |
| C13 | C17 | C19 | C18 | 30.4° | 38.0° |
| C13 | C17 | C19 | H191 | 150.4° | 80.4° |
| C13 | C17 | C19 | H192 | 91.2° | 156.2° |
| H13 | C13 | C16 | C18 | 71.5° | 119.4° |
| H13 | C13 | C16 | H161 | 48.5° | 0.1° |
| H13 | C13 | C16 | H162 | 165.7° | 121.4° |
| H13 | C13 | C17 | C19 | 73.1° | 95.7° |
| H13 | C13 | C17 | H171 | 166.9° | 145.6° |
| H13 | C13 | C17 | H172 | 49.8° | 22.9° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
| C18 | C16 | H161 | H162 | 123.2° | 121.4° |
| C16 | C18 | C19 | C17 | 0.1° | 38.0° |
| C16 | C18 | C19 | H181 | 120.0° | 118.7° |
| C16 | C18 | C19 | H182 | 121.7° | 118.7° |
| C16 | C18 | H181 | H182 | 121.9° | 122.7° |
| C16 | C18 | C19 | H191 | 119.8° | 80.3° |
| C16 | C18 | C19 | H192 | 121.8° | 156.2° |
| H161 | C16 | C18 | C19 | 150.6° | 95.6° |
| H161 | C16 | C18 | H181 | 30.6° | 23.0° |
| H161 | C16 | C18 | H182 | 87.7° | 145.7° |
| H162 | C16 | C18 | C19 | 92.3° | 142.9° |
| H162 | C16 | C18 | H181 | 147.8° | 98.5° |
| H162 | C16 | C18 | H182 | 29.4° | 24.2° |
| C19 | C17 | H171 | H172 | 123.4° | 122.6° |
| C17 | C19 | C18 | H191 | 120.0° | 118.3° |
| C17 | C19 | C18 | H192 | 121.7° | 118.2° |
| C17 | C19 | C18 | H181 | 119.8° | 156.7° |
| C17 | C19 | C18 | H182 | 121.9° | 80.7° |
| C17 | C19 | H191 | H192 | 121.8° | 123.3° |
| H171 | C17 | C19 | C18 | 89.6° | 80.7° |
| H171 | C17 | C19 | H191 | 30.4° | 161.0° |
| H171 | C17 | C19 | H192 | 148.7° | 37.6° |
| H172 | C17 | C19 | C18 | 153.4° | 156.6° |
| H172 | C17 | C19 | H191 | 86.6° | 38.3° |
| H172 | C17 | C19 | H192 | 31.7° | 85.1° |
| C19 | C18 | H181 | H182 | 121.8° | 122.6° |
| C18 | C19 | H191 | H192 | 121.8° | 123.3° |
| H181 | C18 | C19 | H191 | 120.2° | 38.3° |
| H181 | C18 | C19 | H192 | 1.8° | 85.1° |
| H182 | C18 | C19 | H191 | 1.9° | 161.0° |
| H182 | C18 | C19 | H192 | 116.5° | 37.5° |
