2IG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.35Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N4 | sing | 1.38Å | 1.34Å | |
| N2 | C3 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | C12 | sing | 1.48Å | 1.49Å | Aromatic |
| N3 | HN31 | sing | 0.97Å | 1.00Å | |
| N3 | HN32 | sing | 0.97Å | 1.00Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | doub | 1.37Å | 1.45Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C19 | sing | 1.47Å | 1.48Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N5 | C13 | sing | 1.47Å | 1.48Å | |
| N5 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | O1 | sing | 1.43Å | 1.42Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O1 | C16 | sing | 1.43Å | 1.42Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C4 | 123.9° | 118.8° |
| N1 | C1 | N3 | 115.1° | 120.6° |
| C1 | N1 | C2 | 116.5° | 120.7° |
| C4 | C1 | N3 | 121.1° | 120.6° |
| C1 | C4 | C3 | 115.4° | 118.2° |
| C1 | C4 | C12 | 121.9° | 120.9° |
| C1 | N3 | HN31 | 109.5° | 120.0° |
| C1 | N3 | HN32 | 109.4° | 120.0° |
| N1 | C2 | N2 | 124.2° | 122.0° |
| N1 | C2 | N4 | 118.7° | 119.0° |
| N2 | C2 | N4 | 117.1° | 119.0° |
| C2 | N2 | C3 | 120.3° | 121.0° |
| C2 | N4 | HN41 | 109.5° | 120.0° |
| C2 | N4 | HN42 | 109.5° | 120.0° |
| N2 | C3 | C4 | 119.7° | 119.2° |
| N2 | C3 | C5 | 116.1° | 120.4° |
| C4 | C3 | C5 | 124.1° | 120.4° |
| C3 | C4 | C12 | 122.7° | 120.9° |
| C3 | C5 | C6 | 112.8° | 109.5° |
| C3 | C5 | H51 | 108.4° | 109.5° |
| C3 | C5 | H52 | 107.6° | 109.5° |
| C4 | C12 | C7 | 128.2° | 119.8° |
| C4 | C12 | C11 | 113.3° | 119.9° |
| HN31 | N3 | HN32 | 109.5° | 120.1° |
| HN41 | N4 | HN42 | 109.4° | 120.0° |
| C6 | C5 | H51 | 108.4° | 109.5° |
| C6 | C5 | H52 | 107.6° | 109.4° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | C6 | H63 | 109.5° | 109.5° |
| H51 | C5 | H52 | 112.1° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.4° | 109.4° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| C8 | C7 | C12 | 120.2° | 120.2° |
| C8 | C7 | H7 | 119.9° | 119.9° |
| C7 | C8 | C9 | 118.8° | 120.1° |
| C7 | C8 | H8 | 120.6° | 119.9° |
| C12 | C7 | H7 | 119.9° | 119.9° |
| C7 | C12 | C11 | 118.5° | 120.3° |
| C9 | C8 | H8 | 120.6° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.3° |
| C8 | C9 | C19 | 134.8° | 133.3° |
| C10 | C9 | C19 | 105.4° | 106.4° |
| C9 | C10 | C11 | 121.5° | 119.3° |
| C9 | C10 | N5 | 110.8° | 108.4° |
| C9 | C19 | C18 | 106.2° | 106.5° |
| C9 | C19 | C20 | 132.7° | 133.4° |
| C11 | C10 | N5 | 127.7° | 132.3° |
| C10 | C11 | C12 | 121.2° | 119.9° |
| C10 | C11 | H11 | 119.4° | 120.1° |
| C10 | N5 | C13 | 124.0° | 124.9° |
| C10 | N5 | C18 | 108.7° | 110.2° |
| C12 | C11 | H11 | 119.4° | 120.1° |
| C13 | N5 | C18 | 127.4° | 124.9° |
| N5 | C13 | C14 | 112.7° | 109.5° |
| N5 | C13 | H131 | 108.4° | 109.4° |
| N5 | C13 | H132 | 107.7° | 109.4° |
| N5 | C18 | C17 | 129.8° | 132.3° |
| N5 | C18 | C19 | 108.9° | 108.4° |
| C14 | C13 | H131 | 108.4° | 109.5° |
| C14 | C13 | H132 | 107.7° | 109.5° |
| C13 | C14 | C15 | 112.9° | 109.5° |
| C13 | C14 | H141 | 108.3° | 109.5° |
| C13 | C14 | H142 | 107.6° | 109.5° |
| H131 | C13 | H132 | 112.0° | 109.5° |
| C15 | C14 | H141 | 108.4° | 109.4° |
| C15 | C14 | H142 | 107.5° | 109.5° |
| C14 | C15 | O1 | 109.9° | 109.5° |
| C14 | C15 | H151 | 109.3° | 109.5° |
| C14 | C15 | H152 | 109.2° | 109.5° |
| H141 | C14 | H142 | 112.2° | 109.5° |
| O1 | C15 | H151 | 109.3° | 109.5° |
| O1 | C15 | H152 | 109.3° | 109.5° |
| C15 | O1 | C16 | 115.5° | 106.8° |
| H151 | C15 | H152 | 109.8° | 109.4° |
| O1 | C16 | H161 | 109.5° | 109.4° |
| O1 | C16 | H162 | 109.4° | 109.5° |
| O1 | C16 | H163 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| C18 | C17 | C22 | 118.5° | 120.1° |
| C18 | C17 | H17 | 120.7° | 119.9° |
| C17 | C18 | C19 | 121.2° | 119.3° |
| C22 | C17 | H17 | 120.7° | 120.0° |
| C17 | C22 | C21 | 119.9° | 120.6° |
| C17 | C22 | H22 | 120.0° | 119.7° |
| C18 | C19 | C20 | 121.1° | 120.1° |
| C19 | C20 | C21 | 118.5° | 119.7° |
| C19 | C20 | H20 | 120.8° | 120.1° |
| C21 | C20 | H20 | 120.8° | 120.2° |
| C20 | C21 | C22 | 120.8° | 120.3° |
| C20 | C21 | H21 | 119.6° | 119.9° |
| C22 | C21 | H21 | 119.6° | 119.9° |
| C21 | C22 | H22 | 120.1° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C4 | N3 | 179.5° | 179.8° |
| C1 | N1 | C2 | N2 | 0.6° | 0.1° |
| C1 | N1 | C2 | N4 | 179.2° | 180.0° |
| N1 | C1 | C4 | C3 | 0.7° | 0.4° |
| N1 | C1 | C4 | C12 | 178.4° | 180.0° |
| N1 | C1 | N3 | HN31 | 49.6° | 0.0° |
| N1 | C1 | N3 | HN32 | 70.4° | 179.9° |
| C4 | C1 | N1 | C2 | 0.1° | 0.2° |
| C1 | C4 | C3 | N2 | 0.8° | 0.5° |
| C1 | C4 | C3 | C12 | 179.1° | 179.5° |
| C1 | C4 | C3 | C5 | 179.6° | 179.8° |
| C4 | C1 | N3 | HN31 | 130.8° | 179.7° |
| C4 | C1 | N3 | HN32 | 109.1° | 0.3° |
| C1 | C4 | C12 | C7 | 99.1° | 115.0° |
| C1 | C4 | C12 | C11 | 81.5° | 65.3° |
| N3 | C1 | N1 | C2 | 179.6° | 180.0° |
| N3 | C1 | C4 | C3 | 179.8° | 179.8° |
| N3 | C1 | C4 | C12 | 1.1° | 0.2° |
| C1 | N3 | HN31 | HN32 | 120.0° | 180.0° |
| N1 | C2 | N2 | N4 | 179.8° | 180.0° |
| N1 | C2 | N2 | C3 | 0.5° | 0.1° |
| N1 | C2 | N4 | HN41 | 147.8° | 180.0° |
| N1 | C2 | N4 | HN42 | 92.3° | 0.1° |
| C2 | N2 | C3 | C4 | 0.3° | 0.2° |
| C2 | N2 | C3 | C5 | 179.9° | 180.0° |
| N2 | C2 | N4 | HN41 | 32.4° | 0.1° |
| N2 | C2 | N4 | HN42 | 87.5° | 179.9° |
| N4 | C2 | N2 | C3 | 179.3° | 180.0° |
| C2 | N4 | HN41 | HN42 | 120.0° | 179.9° |
| N2 | C3 | C4 | C5 | 179.6° | 179.8° |
| N2 | C3 | C4 | C12 | 178.3° | 180.0° |
| N2 | C3 | C5 | C6 | 83.4° | 90.0° |
| N2 | C3 | C5 | H51 | 36.6° | 30.0° |
| N2 | C3 | C5 | H52 | 158.0° | 150.1° |
| C4 | C3 | C5 | C6 | 96.2° | 90.2° |
| C4 | C3 | C5 | H51 | 143.8° | 149.8° |
| C4 | C3 | C5 | H52 | 22.4° | 29.7° |
| C3 | C4 | C12 | C7 | 81.8° | 65.5° |
| C3 | C4 | C12 | C11 | 97.5° | 114.2° |
| C5 | C3 | C4 | C12 | 1.3° | 0.2° |
| C3 | C5 | C6 | H51 | 120.0° | 120.0° |
| C3 | C5 | C6 | H52 | 118.6° | 120.0° |
| C3 | C5 | H51 | H52 | 118.6° | 120.0° |
| C3 | C5 | C6 | H61 | 60.1° | 60.0° |
| C3 | C5 | C6 | H62 | 59.9° | 60.0° |
| C3 | C5 | C6 | H63 | 180.0° | 180.0° |
| C4 | C12 | C7 | C8 | 179.1° | 180.0° |
| C4 | C12 | C7 | C11 | 179.3° | 179.8° |
| C4 | C12 | C7 | H7 | 0.9° | 0.0° |
| C4 | C12 | C11 | C10 | 179.3° | 179.7° |
| C4 | C12 | C11 | H11 | 0.8° | 0.2° |
| C6 | C5 | H51 | H52 | 118.7° | 119.9° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 120.1° |
| H51 | C5 | C6 | H61 | 180.0° | 60.0° |
| H51 | C5 | C6 | H62 | 60.1° | 180.0° |
| H51 | C5 | C6 | H63 | 60.0° | 60.0° |
| H52 | C5 | C6 | H61 | 58.5° | 180.0° |
| H52 | C5 | C6 | H62 | 178.5° | 60.0° |
| H52 | C5 | C6 | H63 | 61.5° | 60.1° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
| C8 | C7 | C12 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | C19 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.2° | 0.2° |
| C12 | C7 | C8 | C9 | 0.0° | 0.0° |
| C12 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.5° |
| C7 | C12 | C11 | H11 | 179.8° | 180.0° |
| H7 | C7 | C8 | C9 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H7 | C7 | C12 | C11 | 179.9° | 179.7° |
| C8 | C9 | C10 | C19 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C8 | C9 | C10 | N5 | 179.9° | 180.0° |
| C8 | C9 | C19 | C18 | 179.9° | 180.0° |
| C8 | C9 | C19 | C20 | 0.3° | 0.0° |
| H8 | C8 | C9 | C10 | 179.7° | 180.0° |
| H8 | C8 | C9 | C19 | 0.1° | 0.0° |
| C9 | C10 | C11 | N5 | 179.8° | 179.6° |
| C9 | C10 | C11 | C12 | 0.1° | 0.5° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C9 | C10 | N5 | C13 | 179.9° | 180.0° |
| C9 | C10 | N5 | C18 | 0.1° | 0.1° |
| C10 | C9 | C19 | C18 | 0.0° | 0.0° |
| C10 | C9 | C19 | C20 | 179.8° | 180.0° |
| C19 | C9 | C10 | C11 | 179.8° | 179.7° |
| C19 | C9 | C10 | N5 | 0.0° | 0.0° |
| C9 | C19 | C18 | N5 | 0.1° | 0.0° |
| C9 | C19 | C18 | C17 | 180.0° | 180.0° |
| C9 | C19 | C18 | C20 | 179.8° | 180.0° |
| C9 | C19 | C20 | C21 | 179.9° | 180.0° |
| C9 | C19 | C20 | H20 | 0.1° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.5° |
| C11 | C10 | N5 | C13 | 0.2° | 0.4° |
| C11 | C10 | N5 | C18 | 179.8° | 179.7° |
| N5 | C10 | C11 | C12 | 179.9° | 179.9° |
| N5 | C10 | C11 | H11 | 0.1° | 0.4° |
| C10 | N5 | C13 | C18 | 180.0° | 179.9° |
| C10 | N5 | C13 | C14 | 83.0° | 90.0° |
| C10 | N5 | C13 | H131 | 157.0° | 150.0° |
| C10 | N5 | C13 | H132 | 35.6° | 30.0° |
| C10 | N5 | C18 | C17 | 180.0° | 180.0° |
| C10 | N5 | C18 | C19 | 0.1° | 0.1° |
| N5 | C13 | C14 | H131 | 120.0° | 120.0° |
| N5 | C13 | C14 | H132 | 118.6° | 120.0° |
| N5 | C13 | H131 | H132 | 118.7° | 120.0° |
| N5 | C13 | C14 | C15 | 156.1° | 180.0° |
| N5 | C13 | C14 | H141 | 36.0° | 60.0° |
| N5 | C13 | C14 | H142 | 85.5° | 60.0° |
| C13 | N5 | C18 | C17 | 0.0° | 0.1° |
| C13 | N5 | C18 | C19 | 179.9° | 180.0° |
| C18 | N5 | C13 | C14 | 97.0° | 90.0° |
| C18 | N5 | C13 | H131 | 23.0° | 30.1° |
| C18 | N5 | C13 | H132 | 144.4° | 150.0° |
| N5 | C18 | C17 | C19 | 179.9° | 179.9° |
| N5 | C18 | C17 | C22 | 179.9° | 179.9° |
| N5 | C18 | C17 | H17 | 0.1° | 0.1° |
| N5 | C18 | C19 | C20 | 179.9° | 180.0° |
| C14 | C13 | H131 | H132 | 118.7° | 120.1° |
| C13 | C14 | C15 | H141 | 120.0° | 120.0° |
| C13 | C14 | C15 | H142 | 118.5° | 120.0° |
| C13 | C14 | H141 | H142 | 118.6° | 120.0° |
| C13 | C14 | C15 | O1 | 179.7° | 180.0° |
| C13 | C14 | C15 | H151 | 59.7° | 60.0° |
| C13 | C14 | C15 | H152 | 60.5° | 59.9° |
| H131 | C13 | C14 | C15 | 84.0° | 60.0° |
| H131 | C13 | C14 | H141 | 156.0° | NaN° |
| H131 | C13 | C14 | H142 | 34.5° | 60.0° |
| H132 | C13 | C14 | C15 | 37.4° | 60.0° |
| H132 | C13 | C14 | H141 | 82.6° | 59.9° |
| H132 | C13 | C14 | H142 | 155.9° | 180.0° |
| C15 | C14 | H141 | H142 | 118.6° | 120.0° |
| C14 | C15 | O1 | H151 | 120.0° | 120.0° |
| C14 | C15 | O1 | H152 | 119.8° | 120.1° |
| C14 | C15 | H151 | H152 | 119.8° | 120.0° |
| C14 | C15 | O1 | C16 | 179.7° | 180.0° |
| H141 | C14 | C15 | O1 | 60.3° | 60.0° |
| H141 | C14 | C15 | H151 | 179.7° | 180.0° |
| H141 | C14 | C15 | H152 | 59.6° | 60.1° |
| H142 | C14 | C15 | O1 | 61.2° | 60.0° |
| H142 | C14 | C15 | H151 | 58.8° | 60.0° |
| H142 | C14 | C15 | H152 | 179.0° | 180.0° |
| O1 | C15 | H151 | H152 | 119.8° | 120.0° |
| C15 | O1 | C16 | H161 | 143.3° | 180.0° |
| C15 | O1 | C16 | H162 | 96.6° | 60.0° |
| C15 | O1 | C16 | H163 | 23.4° | 60.0° |
| H151 | C15 | O1 | C16 | 59.7° | 60.0° |
| H152 | C15 | O1 | C16 | 60.5° | 60.0° |
| O1 | C16 | H161 | H162 | 120.0° | 120.0° |
| O1 | C16 | H161 | H163 | 120.0° | 120.0° |
| O1 | C16 | H162 | H163 | 120.0° | 120.1° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| C18 | C17 | C22 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C22 | C21 | 0.2° | 0.0° |
| C18 | C17 | C22 | H22 | 179.9° | 180.0° |
| C22 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C22 | C21 | C20 | 0.1° | 0.0° |
| C17 | C22 | C21 | H22 | 180.0° | 180.0° |
| C17 | C22 | C21 | H21 | 179.8° | 180.0° |
| H17 | C17 | C18 | C19 | 179.8° | 180.0° |
| H17 | C17 | C22 | C21 | 179.8° | 180.0° |
| H17 | C17 | C22 | H22 | 0.2° | 0.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| H20 | C20 | C21 | C22 | 179.9° | 179.9° |
| H20 | C20 | C21 | H21 | 0.2° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
