DSM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N2 | sing | 1.47Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| N2 | C17 | sing | 1.47Å | 1.53Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C17 | C16 | sing | 1.53Å | 1.59Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | N1 | sing | 1.47Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N1 | C11 | sing | 1.39Å | 1.43Å | |
| N1 | C14 | sing | 1.39Å | 1.47Å | |
| C14 | C1 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.46Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.51Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C12 | sing | 1.50Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C12 | C11 | doub | 1.37Å | 1.41Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.53Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C18 | H181 | 109.5° | 109.5° |
| N2 | C18 | H182 | 109.5° | 109.4° |
| N2 | C18 | H183 | 109.5° | 109.5° |
| C18 | N2 | C17 | 133.6° | 111.0° |
| C18 | N2 | HN2 | 102.1° | 111.0° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| C17 | N2 | HN2 | 102.1° | 111.0° |
| N2 | C17 | C16 | 106.6° | 109.5° |
| N2 | C17 | H171 | 110.4° | 109.5° |
| N2 | C17 | H172 | 111.1° | 109.4° |
| C16 | C17 | H171 | 110.4° | 109.5° |
| C16 | C17 | H172 | 111.1° | 109.5° |
| C17 | C16 | C15 | 125.9° | 109.5° |
| C17 | C16 | H161 | 104.3° | 109.4° |
| C17 | C16 | H162 | 100.4° | 109.4° |
| H171 | C17 | H172 | 107.3° | 109.4° |
| C15 | C16 | H161 | 104.3° | 109.5° |
| C15 | C16 | H162 | 100.5° | 109.5° |
| C16 | C15 | N1 | 119.9° | 109.5° |
| C16 | C15 | H151 | 106.1° | 109.5° |
| C16 | C15 | H152 | 103.7° | 109.5° |
| H161 | C16 | H162 | 123.5° | 109.5° |
| N1 | C15 | H151 | 106.1° | 109.4° |
| N1 | C15 | H152 | 103.7° | 109.5° |
| C15 | N1 | C11 | 125.3° | 118.3° |
| C15 | N1 | C14 | 123.9° | 118.4° |
| H151 | C15 | H152 | 118.1° | 109.5° |
| C11 | N1 | C14 | 110.8° | 123.3° |
| N1 | C11 | C12 | 125.2° | 117.2° |
| N1 | C11 | C10 | 119.5° | 121.5° |
| N1 | C14 | C1 | 118.7° | 115.8° |
| N1 | C14 | C13 | 126.3° | 124.3° |
| C1 | C14 | C13 | 115.0° | 119.9° |
| C14 | C1 | C2 | 123.4° | 120.9° |
| C14 | C1 | H1 | 118.3° | 119.5° |
| C14 | C13 | C4 | 121.7° | 118.5° |
| C14 | C13 | C5 | 128.4° | 127.1° |
| C2 | C1 | H1 | 118.3° | 119.5° |
| C1 | C2 | C3 | 122.6° | 119.3° |
| C1 | C2 | H2 | 118.7° | 120.4° |
| C3 | C2 | H2 | 118.7° | 120.3° |
| C2 | C3 | C4 | 114.5° | 119.9° |
| C2 | C3 | H3 | 122.8° | 120.1° |
| C4 | C3 | H3 | 122.8° | 120.0° |
| C3 | C4 | C13 | 122.7° | 121.5° |
| C3 | C4 | H4 | 118.7° | 119.3° |
| C13 | C4 | H4 | 118.6° | 119.3° |
| C4 | C13 | C5 | 109.8° | 114.4° |
| C13 | C5 | C6 | 116.8° | 114.5° |
| C13 | C5 | H51 | 107.1° | 108.5° |
| C13 | C5 | H52 | 105.4° | 108.5° |
| C6 | C5 | H51 | 107.1° | 108.5° |
| C6 | C5 | H52 | 105.4° | 108.5° |
| C5 | C6 | C12 | 112.9° | 112.2° |
| C5 | C6 | H61 | 108.3° | 108.9° |
| C5 | C6 | H62 | 107.5° | 108.9° |
| H51 | C5 | H52 | 115.4° | 108.3° |
| C12 | C6 | H61 | 108.3° | 108.9° |
| C12 | C6 | H62 | 107.6° | 108.9° |
| C6 | C12 | C11 | 118.2° | 120.3° |
| C6 | C12 | C7 | 120.5° | 120.0° |
| H61 | C6 | H62 | 112.2° | 108.9° |
| C11 | C12 | C7 | 121.3° | 119.7° |
| C12 | C11 | C10 | 115.3° | 121.4° |
| C12 | C7 | C8 | 121.8° | 119.6° |
| C12 | C7 | H7 | 119.1° | 120.2° |
| C11 | C10 | C9 | 128.0° | 118.7° |
| C11 | C10 | H10 | 116.0° | 120.4° |
| C8 | C7 | H7 | 119.1° | 120.2° |
| C7 | C8 | C9 | 116.1° | 120.5° |
| C7 | C8 | H8 | 122.0° | 119.7° |
| C9 | C8 | H8 | 121.9° | 119.8° |
| C8 | C9 | C10 | 117.5° | 120.2° |
| C8 | C9 | H9 | 121.3° | 120.0° |
| C10 | C9 | H9 | 121.2° | 119.8° |
| C9 | C10 | H10 | 116.0° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C18 | H181 | H182 | 120.0° | 120.0° |
| N2 | C18 | H181 | H183 | 120.0° | 120.1° |
| N2 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | N2 | C17 | HN2 | 120.0° | 124.0° |
| C18 | N2 | C17 | C16 | 107.3° | 180.0° |
| C18 | N2 | C17 | H171 | 132.7° | 59.9° |
| C18 | N2 | C17 | H172 | 13.8° | 60.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H181 | C18 | N2 | C17 | 167.5° | 180.0° |
| H181 | C18 | N2 | HN2 | 47.5° | 56.0° |
| H182 | C18 | N2 | C17 | 47.5° | 60.1° |
| H182 | C18 | N2 | HN2 | 72.5° | 64.0° |
| H183 | C18 | N2 | C17 | 72.5° | 59.9° |
| H183 | C18 | N2 | HN2 | 167.5° | 176.1° |
| N2 | C17 | C16 | H171 | 120.0° | 120.1° |
| N2 | C17 | C16 | H172 | 121.1° | 120.0° |
| N2 | C17 | H171 | H172 | 121.2° | 120.0° |
| N2 | C17 | C16 | C15 | 179.6° | 179.9° |
| N2 | C17 | C16 | H161 | 60.5° | 59.9° |
| N2 | C17 | C16 | H162 | 68.4° | 60.0° |
| HN2 | N2 | C17 | C16 | 12.7° | 56.0° |
| HN2 | N2 | C17 | H171 | 107.3° | 176.0° |
| HN2 | N2 | C17 | H172 | 133.8° | 64.0° |
| C16 | C17 | H171 | H172 | 121.2° | 120.0° |
| C17 | C16 | C15 | H161 | 120.0° | 120.0° |
| C17 | C16 | C15 | H162 | 111.2° | 120.0° |
| C17 | C16 | H161 | H162 | 113.2° | 119.9° |
| C17 | C16 | C15 | N1 | 81.4° | 175.5° |
| C17 | C16 | C15 | H151 | 158.6° | 64.6° |
| C17 | C16 | C15 | H152 | 33.5° | 55.4° |
| H171 | C17 | C16 | C15 | 59.6° | 60.0° |
| H171 | C17 | C16 | H161 | 179.6° | 180.0° |
| H171 | C17 | C16 | H162 | 51.6° | 60.1° |
| H172 | C17 | C16 | C15 | 59.3° | 60.0° |
| H172 | C17 | C16 | H161 | 60.7° | 60.0° |
| H172 | C17 | C16 | H162 | 170.5° | 180.0° |
| C15 | C16 | H161 | H162 | 113.2° | 120.1° |
| C16 | C15 | N1 | H151 | 120.0° | 120.0° |
| C16 | C15 | N1 | H152 | 114.9° | 120.1° |
| C16 | C15 | H151 | H152 | 115.7° | 120.0° |
| C16 | C15 | N1 | C11 | 0.3° | 84.7° |
| C16 | C15 | N1 | C14 | 179.5° | 95.4° |
| H161 | C16 | C15 | N1 | 38.6° | 55.5° |
| H161 | C16 | C15 | H151 | 81.4° | 175.4° |
| H161 | C16 | C15 | H152 | 153.5° | 64.6° |
| H162 | C16 | C15 | N1 | 167.4° | 64.5° |
| H162 | C16 | C15 | H151 | 47.4° | 55.4° |
| H162 | C16 | C15 | H152 | 77.6° | 175.4° |
| N1 | C15 | H151 | H152 | 115.7° | 120.0° |
| C15 | N1 | C11 | C14 | 179.3° | 179.8° |
| C15 | N1 | C14 | C1 | 50.5° | 44.9° |
| C15 | N1 | C14 | C13 | 132.7° | 135.4° |
| C15 | N1 | C11 | C12 | 116.2° | 114.8° |
| C15 | N1 | C11 | C10 | 63.7° | 64.9° |
| H151 | C15 | N1 | C11 | 119.7° | 155.3° |
| H151 | C15 | N1 | C14 | 59.5° | 24.5° |
| H152 | C15 | N1 | C11 | 115.2° | 35.3° |
| H152 | C15 | N1 | C14 | 65.6° | 144.5° |
| C11 | N1 | C14 | C1 | 128.8° | 134.9° |
| C11 | N1 | C14 | C13 | 48.0° | 44.8° |
| N1 | C11 | C12 | C6 | 0.2° | 2.2° |
| N1 | C11 | C12 | C10 | 179.9° | 179.6° |
| N1 | C11 | C12 | C7 | 179.9° | 178.1° |
| N1 | C11 | C10 | C9 | 179.9° | 178.3° |
| N1 | C11 | C10 | H10 | 0.1° | 1.3° |
| N1 | C14 | C1 | C13 | 177.2° | 179.7° |
| N1 | C14 | C1 | C2 | 179.6° | 178.6° |
| N1 | C14 | C1 | H1 | 0.4° | 1.4° |
| N1 | C14 | C13 | C4 | 179.6° | 177.9° |
| N1 | C14 | C13 | C5 | 4.0° | 3.8° |
| C14 | N1 | C11 | C12 | 64.5° | 65.4° |
| C14 | N1 | C11 | C10 | 115.6° | 114.9° |
| C14 | C1 | C2 | H1 | 180.0° | 180.0° |
| C14 | C1 | C2 | C3 | 2.1° | 0.1° |
| C14 | C1 | C2 | H2 | 177.9° | 179.9° |
| C1 | C14 | C13 | C4 | 2.7° | 1.8° |
| C1 | C14 | C13 | C5 | 179.1° | 176.5° |
| C13 | C14 | C1 | C2 | 2.4° | 1.1° |
| C13 | C14 | C1 | H1 | 177.6° | 178.9° |
| C14 | C13 | C4 | C3 | 2.6° | 1.3° |
| C14 | C13 | C4 | C5 | 177.0° | 178.5° |
| C14 | C13 | C4 | H4 | 177.4° | 178.7° |
| C14 | C13 | C5 | C6 | 1.2° | 12.2° |
| C14 | C13 | C5 | H51 | 121.2° | 133.5° |
| C14 | C13 | C5 | H52 | 115.4° | 109.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.7° | 0.6° |
| C1 | C2 | C3 | H3 | 178.3° | 179.4° |
| H1 | C1 | C2 | C3 | 177.9° | 179.8° |
| H1 | C1 | C2 | H2 | 2.0° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C13 | 2.0° | 0.1° |
| C2 | C3 | C4 | H4 | 178.0° | 179.9° |
| H2 | C2 | C3 | C4 | 178.4° | 179.4° |
| H2 | C2 | C3 | H3 | 1.7° | 0.7° |
| C3 | C4 | C13 | H4 | 180.0° | 179.9° |
| C3 | C4 | C13 | C5 | 179.6° | 177.2° |
| H3 | C3 | C4 | C13 | 178.0° | 179.9° |
| H3 | C3 | C4 | H4 | 2.0° | 0.0° |
| C4 | C13 | C5 | C6 | 178.0° | 166.2° |
| C4 | C13 | C5 | H51 | 62.0° | 44.9° |
| C4 | C13 | C5 | H52 | 61.4° | 72.5° |
| H4 | C4 | C13 | C5 | 0.3° | 2.8° |
| C13 | C5 | C6 | H51 | 120.0° | 121.3° |
| C13 | C5 | C6 | H52 | 116.6° | 121.3° |
| C13 | C5 | H51 | H52 | 117.0° | 117.5° |
| C13 | C5 | C6 | C12 | 54.5° | 66.1° |
| C13 | C5 | C6 | H61 | 174.4° | 54.5° |
| C13 | C5 | C6 | H62 | 64.1° | 173.1° |
| C6 | C5 | H51 | H52 | 117.0° | 117.6° |
| C5 | C6 | C12 | H61 | 120.0° | 120.7° |
| C5 | C6 | C12 | H62 | 118.5° | 120.7° |
| C5 | C6 | H61 | H62 | 118.6° | 118.6° |
| C5 | C6 | C12 | C11 | 71.3° | 69.9° |
| C5 | C6 | C12 | C7 | 108.8° | 109.8° |
| H51 | C5 | C6 | C12 | 65.6° | 172.6° |
| H51 | C5 | C6 | H61 | 54.4° | 66.8° |
| H51 | C5 | C6 | H62 | 175.9° | 51.9° |
| H52 | C5 | C6 | C12 | 171.0° | 55.2° |
| H52 | C5 | C6 | H61 | 69.0° | 175.8° |
| H52 | C5 | C6 | H62 | 52.5° | 65.6° |
| C12 | C6 | H61 | H62 | 118.6° | 118.7° |
| C6 | C12 | C11 | C7 | 179.9° | 179.6° |
| C6 | C12 | C11 | C10 | 179.6° | 178.1° |
| C6 | C12 | C7 | C8 | 179.6° | 178.9° |
| C6 | C12 | C7 | H7 | 0.4° | 1.2° |
| H61 | C6 | C12 | C11 | 168.7° | 50.8° |
| H61 | C6 | C12 | C7 | 11.2° | 129.6° |
| H62 | C6 | C12 | C11 | 47.2° | 169.4° |
| H62 | C6 | C12 | C7 | 132.7° | 11.0° |
| C11 | C12 | C7 | C8 | 0.2° | 0.8° |
| C11 | C12 | C7 | H7 | 179.8° | 179.2° |
| C12 | C11 | C10 | C9 | 0.2° | 1.3° |
| C12 | C11 | C10 | H10 | 179.8° | 179.0° |
| C7 | C12 | C11 | C10 | 0.2° | 1.5° |
| C12 | C7 | C8 | H7 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 0.2° | 0.2° |
| C12 | C7 | C8 | H8 | 179.8° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.3° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | H9 | 179.8° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.4° |
| C7 | C8 | C9 | H9 | 179.8° | 179.4° |
| H7 | C7 | C8 | C9 | 179.8° | 179.9° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| H8 | C8 | C9 | C10 | 179.9° | 179.7° |
| H8 | C8 | C9 | H9 | 0.1° | 0.5° |
| H9 | C9 | C10 | H10 | 0.2° | 0.2° |
