5IG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.35Å | |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N4 | sing | 1.38Å | 1.33Å | |
| N2 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.53Å | |
| C4 | C12 | sing | 1.48Å | 1.48Å | 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 | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | O3 | sing | 1.35Å | 1.38Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | N5 | sing | 1.41Å | 1.41Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O3 | C14 | sing | 1.42Å | 1.43Å | |
| C14 | C15 | sing | 1.51Å | 1.59Å | |
| C14 | C21 | sing | 1.53Å | 1.54Å | |
| C14 | C20 | sing | 1.53Å | 1.53Å | |
| C15 | N5 | sing | 1.36Å | 1.39Å | |
| C15 | O4 | doub | 1.21Å | 1.22Å | |
| N5 | C16 | sing | 1.47Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | O1 | sing | 1.43Å | 1.42Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| O1 | C19 | sing | 1.43Å | 1.42Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C4 | 123.6° | 118.9° |
| N1 | C1 | N3 | 115.5° | 120.6° |
| C1 | N1 | C2 | 116.4° | 120.7° |
| C4 | C1 | N3 | 120.8° | 120.6° |
| C1 | C4 | C3 | 116.0° | 118.3° |
| C1 | C4 | C12 | 120.2° | 120.9° |
| C1 | N3 | HN31 | 109.5° | 120.0° |
| C1 | N3 | HN32 | 109.4° | 120.0° |
| N1 | C2 | N2 | 124.6° | 121.9° |
| N1 | C2 | N4 | 118.4° | 119.0° |
| N2 | C2 | N4 | 117.0° | 119.0° |
| C2 | N2 | C3 | 120.1° | 121.1° |
| C2 | N4 | HN41 | 109.5° | 120.0° |
| C2 | N4 | HN42 | 109.5° | 120.0° |
| N2 | C3 | C4 | 119.3° | 119.1° |
| N2 | C3 | C6 | 117.1° | 120.5° |
| C4 | C3 | C6 | 123.6° | 120.4° |
| C3 | C4 | C12 | 123.8° | 120.9° |
| C3 | C6 | C5 | 113.2° | 109.5° |
| C3 | C6 | H61 | 108.3° | 109.5° |
| C3 | C6 | H62 | 107.4° | 109.5° |
| C4 | C12 | C7 | 125.2° | 120.2° |
| C4 | C12 | C11 | 115.2° | 120.1° |
| HN31 | N3 | HN32 | 109.4° | 120.0° |
| HN41 | N4 | HN42 | 109.5° | 120.0° |
| C5 | C6 | H61 | 108.3° | 109.5° |
| C5 | C6 | H62 | 107.4° | 109.4° |
| C6 | C5 | H51 | 109.5° | 109.5° |
| C6 | C5 | H52 | 109.5° | 109.5° |
| C6 | C5 | H53 | 109.5° | 109.4° |
| H61 | C6 | H62 | 112.4° | 109.5° |
| C8 | C7 | C12 | 119.1° | 120.2° |
| C8 | C7 | H7 | 120.4° | 119.9° |
| C7 | C8 | C9 | 120.4° | 120.3° |
| C7 | C8 | H8 | 119.8° | 119.8° |
| C12 | C7 | H7 | 120.4° | 119.9° |
| C7 | C12 | C11 | 119.5° | 119.7° |
| C9 | C8 | H8 | 119.8° | 119.9° |
| C8 | C9 | C10 | 120.6° | 119.5° |
| C8 | C9 | O3 | 116.8° | 119.6° |
| C10 | C9 | O3 | 122.6° | 120.9° |
| C9 | C10 | C11 | 117.0° | 120.6° |
| C9 | C10 | N5 | 120.7° | 119.1° |
| C9 | O3 | C14 | 118.8° | 109.4° |
| C11 | C10 | N5 | 122.3° | 120.3° |
| C10 | C11 | C12 | 123.3° | 119.7° |
| C10 | C11 | H11 | 118.3° | 120.2° |
| C10 | N5 | C15 | 121.0° | 116.5° |
| C10 | N5 | C16 | 122.7° | 121.8° |
| C12 | C11 | H11 | 118.4° | 120.1° |
| O3 | C14 | C15 | 116.9° | 110.5° |
| O3 | C14 | C21 | 107.9° | 109.3° |
| O3 | C14 | C20 | 104.1° | 109.3° |
| C15 | C14 | C21 | 107.2° | 109.3° |
| C15 | C14 | C20 | 110.7° | 109.1° |
| C14 | C15 | N5 | 117.5° | 118.0° |
| C14 | C15 | O4 | 119.0° | 121.0° |
| C21 | C14 | C20 | 109.9° | 109.3° |
| C14 | C21 | H211 | 109.5° | 109.4° |
| C14 | C21 | H212 | 109.4° | 109.5° |
| C14 | C21 | H213 | 109.4° | 109.5° |
| C14 | C20 | H201 | 109.5° | 109.5° |
| C14 | C20 | H202 | 109.5° | 109.5° |
| C14 | C20 | H203 | 109.5° | 109.5° |
| N5 | C15 | O4 | 123.4° | 121.0° |
| C15 | N5 | C16 | 116.3° | 121.7° |
| N5 | C16 | C17 | 114.8° | 109.5° |
| N5 | C16 | H161 | 107.7° | 109.4° |
| N5 | C16 | H162 | 106.5° | 109.5° |
| C17 | C16 | H161 | 107.7° | 109.5° |
| C17 | C16 | H162 | 106.5° | 109.5° |
| C16 | C17 | C18 | 112.5° | 109.5° |
| C16 | C17 | H171 | 108.5° | 109.5° |
| C16 | C17 | H172 | 107.8° | 109.5° |
| H161 | C16 | H162 | 113.8° | 109.5° |
| C18 | C17 | H171 | 108.5° | 109.5° |
| C18 | C17 | H172 | 107.8° | 109.4° |
| C17 | C18 | O1 | 110.9° | 109.5° |
| C17 | C18 | H181 | 109.0° | 109.5° |
| C17 | C18 | H182 | 108.7° | 109.4° |
| H171 | C17 | H172 | 111.9° | 109.5° |
| O1 | C18 | H181 | 109.0° | 109.5° |
| O1 | C18 | H182 | 108.6° | 109.5° |
| C18 | O1 | C19 | 115.3° | 106.8° |
| H181 | C18 | H182 | 110.7° | 109.4° |
| O1 | C19 | H191 | 109.5° | 109.5° |
| O1 | C19 | H192 | 109.5° | 109.5° |
| O1 | C19 | H193 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H51 | C5 | H52 | 109.5° | 109.5° |
| H51 | C5 | H53 | 109.5° | 109.5° |
| H52 | C5 | H53 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C4 | N3 | 179.3° | 179.7° |
| C1 | N1 | C2 | N2 | 0.2° | 0.1° |
| C1 | N1 | C2 | N4 | 179.8° | 180.0° |
| N1 | C1 | C4 | C3 | 0.9° | 0.5° |
| N1 | C1 | C4 | C12 | 178.0° | 179.9° |
| N1 | C1 | N3 | HN31 | 137.6° | 0.0° |
| N1 | C1 | N3 | HN32 | 17.6° | 180.0° |
| C4 | C1 | N1 | C2 | 0.6° | 0.3° |
| C1 | C4 | C3 | N2 | 0.5° | 0.4° |
| C1 | C4 | C3 | C12 | 178.9° | 179.6° |
| C1 | C4 | C3 | C6 | 179.6° | 179.8° |
| C4 | C1 | N3 | HN31 | 43.1° | 179.7° |
| C4 | C1 | N3 | HN32 | 163.1° | 0.2° |
| C1 | C4 | C12 | C7 | 96.7° | 115.0° |
| C1 | C4 | C12 | C11 | 82.4° | 65.4° |
| N3 | C1 | N1 | C2 | 179.9° | 180.0° |
| N3 | C1 | C4 | C3 | 179.8° | 179.8° |
| N3 | C1 | C4 | C12 | 1.3° | 0.2° |
| C1 | N3 | HN31 | HN32 | 120.0° | 180.0° |
| N1 | C2 | N2 | N4 | 179.9° | 179.9° |
| N1 | C2 | N2 | C3 | 0.6° | 0.0° |
| N1 | C2 | N4 | HN41 | 33.2° | 180.0° |
| N1 | C2 | N4 | HN42 | 86.8° | 0.1° |
| C2 | N2 | C3 | C4 | 0.2° | 0.2° |
| C2 | N2 | C3 | C6 | 179.7° | 180.0° |
| N2 | C2 | N4 | HN41 | 146.8° | 0.1° |
| N2 | C2 | N4 | HN42 | 93.2° | 180.0° |
| N4 | C2 | N2 | C3 | 179.5° | 179.9° |
| C2 | N4 | HN41 | HN42 | 120.0° | 179.9° |
| N2 | C3 | C4 | C6 | 179.8° | 179.8° |
| N2 | C3 | C4 | C12 | 178.4° | 179.9° |
| N2 | C3 | C6 | C5 | 89.6° | 90.0° |
| N2 | C3 | C6 | H61 | 150.3° | 30.0° |
| N2 | C3 | C6 | H62 | 28.8° | 150.0° |
| C4 | C3 | C6 | C5 | 90.2° | 90.2° |
| C4 | C3 | C6 | H61 | 29.8° | 149.8° |
| C4 | C3 | C6 | H62 | 151.4° | 29.8° |
| C3 | C4 | C12 | C7 | 84.4° | 65.4° |
| C3 | C4 | C12 | C11 | 96.5° | 114.2° |
| C6 | C3 | C4 | C12 | 1.4° | 0.1° |
| C3 | C6 | C5 | H61 | 120.0° | 120.0° |
| C3 | C6 | C5 | H62 | 118.4° | 120.0° |
| C3 | C6 | H61 | H62 | 118.5° | 120.0° |
| C3 | C6 | C5 | H51 | 31.8° | 60.0° |
| C3 | C6 | C5 | H52 | 151.8° | 180.0° |
| C3 | C6 | C5 | H53 | 88.2° | 60.0° |
| C4 | C12 | C7 | C8 | 179.1° | 179.8° |
| C4 | C12 | C7 | C11 | 179.0° | 179.7° |
| C4 | C12 | C7 | H7 | 0.9° | 0.2° |
| C4 | C12 | C11 | C10 | 178.5° | 179.7° |
| C4 | C12 | C11 | H11 | 1.5° | 0.0° |
| C5 | C6 | H61 | H62 | 118.5° | 120.0° |
| C6 | C5 | H51 | H52 | 120.0° | 120.0° |
| C6 | C5 | H51 | H53 | 120.0° | 120.0° |
| C6 | C5 | H52 | H53 | 120.0° | 120.0° |
| H61 | C6 | C5 | H51 | 151.8° | NaN° |
| H61 | C6 | C5 | H52 | 88.2° | 60.0° |
| H61 | C6 | C5 | H53 | 31.8° | 60.0° |
| H62 | C6 | C5 | H51 | 86.6° | 60.0° |
| H62 | C6 | C5 | H52 | 33.4° | 60.0° |
| H62 | C6 | C5 | H53 | 153.4° | 180.0° |
| C8 | C7 | C12 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.3° |
| C7 | C8 | C9 | O3 | 179.5° | 179.3° |
| C8 | C7 | C12 | C11 | 0.1° | 0.5° |
| C12 | C7 | C8 | C9 | 0.6° | 0.1° |
| C12 | C7 | C8 | H8 | 179.4° | 179.9° |
| C7 | C12 | C11 | C10 | 0.7° | 0.6° |
| C7 | C12 | C11 | H11 | 179.3° | 179.7° |
| H7 | C7 | C8 | C9 | 179.4° | 179.9° |
| H7 | C7 | C8 | H8 | 0.6° | 0.1° |
| H7 | C7 | C12 | C11 | 179.9° | 179.5° |
| C8 | C9 | C10 | O3 | 179.0° | 179.6° |
| C8 | C9 | C10 | C11 | 0.3° | 0.2° |
| C8 | C9 | C10 | N5 | 179.9° | 179.4° |
| C8 | C9 | O3 | C14 | 167.9° | 140.2° |
| H8 | C8 | C9 | C10 | 179.6° | 179.8° |
| H8 | C8 | C9 | O3 | 0.5° | 0.6° |
| C9 | C10 | C11 | N5 | 179.6° | 179.6° |
| C9 | C10 | C11 | C12 | 0.8° | 0.2° |
| C9 | C10 | C11 | H11 | 179.2° | 180.0° |
| C10 | C9 | O3 | C14 | 13.1° | 40.2° |
| C9 | C10 | N5 | C15 | 3.8° | 19.8° |
| C9 | C10 | N5 | C16 | 177.0° | 160.1° |
| O3 | C9 | C10 | C11 | 178.7° | 179.4° |
| O3 | C9 | C10 | N5 | 0.9° | 1.0° |
| C9 | O3 | C14 | C15 | 19.3° | 56.7° |
| C9 | O3 | C14 | C21 | 101.5° | 177.0° |
| C9 | O3 | C14 | C20 | 141.7° | 63.4° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | N5 | C15 | 176.5° | 159.7° |
| C11 | C10 | N5 | C16 | 2.6° | 20.3° |
| N5 | C10 | C11 | C12 | 179.5° | 179.8° |
| N5 | C10 | C11 | H11 | 0.5° | 0.5° |
| C10 | N5 | C15 | C14 | 3.1° | 0.0° |
| C10 | N5 | C15 | C16 | 179.2° | 180.0° |
| C10 | N5 | C15 | O4 | 179.9° | 180.0° |
| C10 | N5 | C16 | C17 | 87.2° | 90.0° |
| C10 | N5 | C16 | H161 | 152.9° | 30.0° |
| C10 | N5 | C16 | H162 | 30.5° | 149.9° |
| O3 | C14 | C15 | C21 | 121.2° | 120.3° |
| O3 | C14 | C15 | C20 | 119.0° | 120.2° |
| O3 | C14 | C21 | C20 | 112.9° | 119.6° |
| O3 | C14 | C15 | N5 | 14.6° | 38.6° |
| O3 | C14 | C15 | O4 | 168.2° | 141.4° |
| O3 | C14 | C21 | H211 | 66.1° | 60.0° |
| O3 | C14 | C21 | H212 | 53.8° | 180.0° |
| O3 | C14 | C21 | H213 | 173.9° | 60.0° |
| O3 | C14 | C20 | H201 | 140.7° | 60.0° |
| O3 | C14 | C20 | H202 | 20.7° | 180.0° |
| O3 | C14 | C20 | H203 | 99.2° | 60.0° |
| C15 | C14 | C21 | C20 | 120.4° | 119.3° |
| C14 | C15 | N5 | O4 | 177.0° | 180.0° |
| C14 | C15 | N5 | C16 | 176.1° | 180.0° |
| C15 | C14 | C21 | H211 | 167.2° | 179.0° |
| C15 | C14 | C21 | H212 | 72.9° | 59.0° |
| C15 | C14 | C21 | H213 | 47.2° | 61.0° |
| C15 | C14 | C20 | H201 | 14.3° | 61.0° |
| C15 | C14 | C20 | H202 | 105.7° | 59.1° |
| C15 | C14 | C20 | H203 | 134.4° | 179.1° |
| C21 | C14 | C15 | N5 | 106.6° | 158.9° |
| C21 | C14 | C15 | O4 | 70.6° | 21.1° |
| C14 | C21 | H211 | H212 | 120.0° | 120.0° |
| C14 | C21 | H211 | H213 | 120.0° | 120.0° |
| C14 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C14 | C20 | H201 | 103.9° | 179.6° |
| C21 | C14 | C20 | H202 | 136.1° | 60.4° |
| C21 | C14 | C20 | H203 | 16.1° | 59.6° |
| C20 | C14 | C15 | N5 | 133.6° | 81.6° |
| C20 | C14 | C15 | O4 | 49.2° | 98.4° |
| C20 | C14 | C21 | H211 | 46.8° | 59.6° |
| C20 | C14 | C21 | H212 | 166.7° | 60.4° |
| C20 | C14 | C21 | H213 | 73.2° | 179.6° |
| C14 | C20 | H201 | H202 | 120.0° | 120.1° |
| C14 | C20 | H201 | H203 | 120.0° | 120.0° |
| C14 | C20 | H202 | H203 | 120.0° | 120.0° |
| C15 | N5 | C16 | C17 | 93.7° | 90.0° |
| C15 | N5 | C16 | H161 | 26.3° | 150.0° |
| C15 | N5 | C16 | H162 | 148.7° | 30.0° |
| O4 | C15 | N5 | C16 | 1.0° | 0.0° |
| N5 | C16 | C17 | H161 | 120.0° | 119.9° |
| N5 | C16 | C17 | H162 | 117.6° | 120.0° |
| N5 | C16 | H161 | H162 | 117.8° | 120.0° |
| N5 | C16 | C17 | C18 | 155.7° | 180.0° |
| N5 | C16 | C17 | H171 | 35.8° | 60.0° |
| N5 | C16 | C17 | H172 | 85.6° | 60.0° |
| C17 | C16 | H161 | H162 | 117.8° | 120.0° |
| C16 | C17 | C18 | H171 | 120.0° | 120.0° |
| C16 | C17 | C18 | H172 | 118.7° | 120.0° |
| C16 | C17 | H171 | H172 | 118.8° | 120.0° |
| C16 | C17 | C18 | O1 | 161.6° | 180.0° |
| C16 | C17 | C18 | H181 | 41.6° | 60.0° |
| C16 | C17 | C18 | H182 | 79.1° | 60.0° |
| H161 | C16 | C17 | C18 | 84.3° | 60.0° |
| H161 | C16 | C17 | H171 | 155.7° | 179.9° |
| H161 | C16 | C17 | H172 | 34.4° | 59.9° |
| H162 | C16 | C17 | C18 | 38.1° | 60.0° |
| H162 | C16 | C17 | H171 | 81.9° | 60.0° |
| H162 | C16 | C17 | H172 | 156.8° | 180.0° |
| C18 | C17 | H171 | H172 | 118.8° | 120.0° |
| C17 | C18 | O1 | H181 | 120.0° | 120.1° |
| C17 | C18 | O1 | H182 | 119.4° | 120.0° |
| C17 | C18 | H181 | H182 | 119.4° | 120.0° |
| C17 | C18 | O1 | C19 | 179.8° | 180.0° |
| H171 | C17 | C18 | O1 | 78.4° | 60.0° |
| H171 | C17 | C18 | H181 | 161.6° | NaN° |
| H171 | C17 | C18 | H182 | 40.9° | 60.1° |
| H172 | C17 | C18 | O1 | 42.9° | 60.0° |
| H172 | C17 | C18 | H181 | 77.1° | 60.0° |
| H172 | C17 | C18 | H182 | 162.3° | 180.0° |
| O1 | C18 | H181 | H182 | 119.4° | 120.0° |
| C18 | O1 | C19 | H191 | 61.9° | 180.0° |
| C18 | O1 | C19 | H192 | 58.1° | 60.0° |
| C18 | O1 | C19 | H193 | 178.1° | 60.0° |
| H181 | C18 | O1 | C19 | 59.8° | 60.0° |
| H182 | C18 | O1 | C19 | 60.8° | 60.0° |
| O1 | C19 | H191 | H192 | 120.0° | 120.0° |
| O1 | C19 | H191 | H193 | 120.0° | 120.0° |
| O1 | C19 | H192 | H193 | 120.0° | 120.1° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 119.9° |
| H51 | C5 | H52 | H53 | 120.0° | 120.0° |
