1IG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.35Å | |
| N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | N4 | sing | 1.38Å | 1.33Å | |
| N2 | C3 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.52Å | |
| 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 | 1.52Å | |
| 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 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.75Å | |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | N5 | sing | 1.39Å | 1.42Å | |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| S1 | C14 | sing | 1.81Å | 1.79Å | |
| C14 | C15 | sing | 1.50Å | 1.57Å | |
| C14 | C21 | sing | 1.53Å | 1.54Å | |
| C14 | C20 | sing | 1.53Å | 1.53Å | |
| C15 | N5 | sing | 1.33Å | 1.40Å | |
| C15 | O4 | doub | 1.21Å | 1.23Å | |
| N5 | C16 | sing | 1.47Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | N6 | sing | 1.47Å | 1.46Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N6 | C13 | sing | 1.35Å | 1.35Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C13 | C19 | sing | 1.51Å | 1.52Å | |
| C13 | O1 | doub | 1.21Å | 1.22Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C4 | 124.0° | 118.9° |
| N1 | C1 | N3 | 115.6° | 120.5° |
| C1 | N1 | C2 | 116.2° | 120.7° |
| C4 | C1 | N3 | 120.5° | 120.6° |
| C1 | C4 | C3 | 115.7° | 118.3° |
| C1 | C4 | C12 | 119.5° | 120.9° |
| C1 | N3 | HN31 | 109.5° | 120.0° |
| C1 | N3 | HN32 | 109.5° | 120.0° |
| N1 | C2 | N2 | 124.6° | 121.9° |
| N1 | C2 | N4 | 118.7° | 119.0° |
| N2 | C2 | N4 | 116.7° | 119.1° |
| C2 | N2 | C3 | 120.1° | 121.1° |
| C2 | N4 | HN41 | 109.5° | 120.0° |
| C2 | N4 | HN42 | 109.5° | 120.0° |
| N2 | C3 | C4 | 119.4° | 119.1° |
| N2 | C3 | C5 | 116.1° | 120.4° |
| C4 | C3 | C5 | 124.5° | 120.5° |
| C3 | C4 | C12 | 124.8° | 120.9° |
| C3 | C5 | C6 | 112.3° | 109.5° |
| C3 | C5 | H51 | 108.5° | 109.5° |
| C3 | C5 | H52 | 107.9° | 109.4° |
| C4 | C12 | C7 | 122.4° | 120.0° |
| C4 | C12 | C11 | 118.2° | 120.0° |
| HN31 | N3 | HN32 | 109.5° | 120.0° |
| HN41 | N4 | HN42 | 109.5° | 120.0° |
| C6 | C5 | H51 | 108.5° | 109.5° |
| C6 | C5 | H52 | 107.9° | 109.4° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| C5 | C6 | H63 | 109.5° | 109.4° |
| H51 | C5 | H52 | 111.7° | 109.5° |
| H61 | C6 | H62 | 109.4° | 109.5° |
| H61 | C6 | H63 | 109.5° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| C8 | C7 | C12 | 119.7° | 119.9° |
| C8 | C7 | H7 | 120.2° | 120.1° |
| C7 | C8 | C9 | 120.8° | 120.2° |
| C7 | C8 | H8 | 119.6° | 119.9° |
| C12 | C7 | H7 | 120.2° | 120.1° |
| C7 | C12 | C11 | 119.5° | 120.0° |
| C9 | C8 | H8 | 119.6° | 119.9° |
| C8 | C9 | C10 | 120.7° | 120.3° |
| C8 | C9 | S1 | 115.3° | 119.7° |
| C10 | C9 | S1 | 124.0° | 120.0° |
| C9 | C10 | C11 | 115.7° | 119.4° |
| C9 | C10 | N5 | 123.8° | 121.5° |
| C9 | S1 | C14 | 105.3° | 99.6° |
| C11 | C10 | N5 | 120.5° | 119.0° |
| C10 | C11 | C12 | 123.6° | 120.1° |
| C10 | C11 | H11 | 118.2° | 120.0° |
| C10 | N5 | C15 | 125.4° | 124.5° |
| C10 | N5 | C16 | 120.8° | 117.8° |
| C12 | C11 | H11 | 118.2° | 119.9° |
| S1 | C14 | C15 | 118.4° | 109.5° |
| S1 | C14 | C21 | 108.7° | 109.5° |
| S1 | C14 | C20 | 103.2° | 109.5° |
| C15 | C14 | C21 | 107.6° | 109.5° |
| C15 | C14 | C20 | 108.2° | 109.5° |
| C14 | C15 | N5 | 122.9° | 122.9° |
| C14 | C15 | O4 | 115.9° | 118.5° |
| C21 | C14 | C20 | 110.6° | 109.5° |
| C14 | C21 | H211 | 109.5° | 109.5° |
| C14 | C21 | H212 | 109.5° | 109.4° |
| C14 | C21 | H213 | 109.4° | 109.4° |
| C14 | C20 | H201 | 109.5° | 109.5° |
| C14 | C20 | H202 | 109.5° | 109.5° |
| C14 | C20 | H203 | 109.5° | 109.5° |
| N5 | C15 | O4 | 121.2° | 118.6° |
| C15 | N5 | C16 | 113.8° | 117.7° |
| N5 | C16 | C17 | 112.1° | 109.5° |
| N5 | C16 | H161 | 108.6° | 109.4° |
| N5 | C16 | H162 | 108.0° | 109.5° |
| C17 | C16 | H161 | 108.6° | 109.4° |
| C17 | C16 | H162 | 108.0° | 109.5° |
| C16 | C17 | N6 | 110.1° | 109.5° |
| C16 | C17 | H171 | 109.3° | 109.5° |
| C16 | C17 | H172 | 109.1° | 109.5° |
| H161 | C16 | H162 | 111.6° | 109.5° |
| N6 | C17 | H171 | 109.3° | 109.4° |
| N6 | C17 | H172 | 109.1° | 109.5° |
| C17 | N6 | C13 | 121.7° | 120.0° |
| C17 | N6 | HN6 | 119.1° | 120.0° |
| H171 | C17 | H172 | 110.0° | 109.5° |
| C13 | N6 | HN6 | 119.2° | 120.0° |
| N6 | C13 | C19 | 114.5° | 120.0° |
| N6 | C13 | O1 | 125.1° | 120.0° |
| C19 | C13 | O1 | 120.4° | 120.0° |
| C13 | C19 | H191 | 109.5° | 109.4° |
| C13 | C19 | H192 | 109.5° | 109.5° |
| C13 | 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 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.4° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C4 | N3 | 179.7° | 179.8° |
| C1 | N1 | C2 | N2 | 0.2° | 0.0° |
| C1 | N1 | C2 | N4 | 180.0° | 180.0° |
| N1 | C1 | C4 | C3 | 0.3° | 0.4° |
| N1 | C1 | C4 | C12 | 179.8° | 180.0° |
| N1 | C1 | N3 | HN31 | 47.9° | 0.1° |
| N1 | C1 | N3 | HN32 | 72.1° | 180.0° |
| C4 | C1 | N1 | C2 | 0.3° | 0.2° |
| C1 | C4 | C3 | N2 | 0.3° | 0.5° |
| C1 | C4 | C3 | C12 | 179.8° | 179.6° |
| C1 | C4 | C3 | C5 | 179.8° | 179.8° |
| C4 | C1 | N3 | HN31 | 132.4° | 179.7° |
| C4 | C1 | N3 | HN32 | 107.6° | 0.2° |
| C1 | C4 | C12 | C7 | 98.5° | 115.0° |
| C1 | C4 | C12 | C11 | 80.5° | 65.3° |
| N3 | C1 | N1 | C2 | 180.0° | 180.0° |
| N3 | C1 | C4 | C3 | 180.0° | 179.8° |
| N3 | C1 | C4 | C12 | 0.1° | 0.2° |
| C1 | N3 | HN31 | HN32 | 120.0° | 179.9° |
| N1 | C2 | N2 | N4 | 179.8° | 180.0° |
| N1 | C2 | N2 | C3 | 0.2° | 0.0° |
| N1 | C2 | N4 | HN41 | 73.0° | 180.0° |
| N1 | C2 | N4 | HN42 | 167.0° | 0.0° |
| C2 | N2 | C3 | C4 | 0.3° | 0.2° |
| C2 | N2 | C3 | C5 | 179.8° | 180.0° |
| N2 | C2 | N4 | HN41 | 107.2° | 0.0° |
| N2 | C2 | N4 | HN42 | 12.9° | 180.0° |
| N4 | C2 | N2 | C3 | 180.0° | 180.0° |
| C2 | N4 | HN41 | HN42 | 120.0° | 179.9° |
| N2 | C3 | C4 | C5 | 179.9° | 179.7° |
| N2 | C3 | C4 | C12 | 179.9° | 180.0° |
| N2 | C3 | C5 | C6 | 86.0° | 90.0° |
| N2 | C3 | C5 | H51 | 34.0° | 30.0° |
| N2 | C3 | C5 | H52 | 155.2° | 150.0° |
| C4 | C3 | C5 | C6 | 93.9° | 90.2° |
| C4 | C3 | C5 | H51 | 146.1° | 149.7° |
| C4 | C3 | C5 | H52 | 24.9° | 29.7° |
| C3 | C4 | C12 | C7 | 81.3° | 65.5° |
| C3 | C4 | C12 | C11 | 99.6° | 114.3° |
| C5 | C3 | C4 | C12 | 0.1° | 0.2° |
| C3 | C5 | C6 | H51 | 120.0° | 120.1° |
| C3 | C5 | C6 | H52 | 118.8° | 119.9° |
| C3 | C5 | H51 | H52 | 118.8° | 120.0° |
| C3 | C5 | C6 | H61 | 32.7° | 59.9° |
| C3 | C5 | C6 | H62 | 152.6° | 180.0° |
| C3 | C5 | C6 | H63 | 87.4° | 60.0° |
| C4 | C12 | C7 | C8 | 178.6° | 179.9° |
| C4 | C12 | C7 | C11 | 179.0° | 179.8° |
| C4 | C12 | C7 | H7 | 1.4° | 0.0° |
| C4 | C12 | C11 | C10 | 178.3° | 179.7° |
| C4 | C12 | C11 | H11 | 1.8° | 0.1° |
| C6 | C5 | H51 | H52 | 118.8° | 120.0° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H63 | 120.0° | 119.9° |
| C5 | C6 | H62 | H63 | 120.0° | 119.9° |
| H51 | C5 | C6 | H61 | 87.3° | 180.0° |
| H51 | C5 | C6 | H62 | 32.6° | 59.9° |
| H51 | C5 | C6 | H63 | 152.7° | 60.0° |
| H52 | C5 | C6 | H61 | 151.4° | 60.0° |
| H52 | C5 | C6 | H62 | 88.6° | 60.1° |
| H52 | C5 | C6 | H63 | 31.4° | 180.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.1° |
| C8 | C7 | C12 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | S1 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.4° | 0.2° |
| C12 | C7 | C8 | C9 | 0.1° | 0.1° |
| C12 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C12 | C11 | C10 | 0.8° | 0.5° |
| C7 | C12 | C11 | H11 | 179.2° | 179.7° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H7 | C7 | C12 | C11 | 179.6° | 179.8° |
| C8 | C9 | C10 | S1 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.3° |
| C8 | C9 | C10 | N5 | 179.7° | 179.9° |
| C8 | C9 | S1 | C14 | 177.2° | 147.1° |
| H8 | C8 | C9 | C10 | 179.9° | 180.0° |
| H8 | C8 | C9 | S1 | 0.1° | 0.1° |
| C9 | C10 | C11 | N5 | 179.4° | 179.8° |
| C9 | C10 | C11 | C12 | 0.8° | 0.5° |
| C9 | C10 | C11 | H11 | 179.2° | 179.6° |
| C10 | C9 | S1 | C14 | 2.8° | 32.9° |
| C9 | C10 | N5 | C15 | 2.0° | 24.1° |
| C9 | C10 | N5 | C16 | 178.8° | 155.9° |
| S1 | C9 | C10 | C11 | 179.6° | 179.7° |
| S1 | C9 | C10 | N5 | 0.3° | 0.1° |
| C9 | S1 | C14 | C15 | 4.5° | 47.9° |
| C9 | S1 | C14 | C21 | 118.6° | 167.9° |
| C9 | S1 | C14 | C20 | 124.0° | 72.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | N5 | C15 | 178.7° | 155.7° |
| C11 | C10 | N5 | C16 | 0.5° | 24.3° |
| N5 | C10 | C11 | C12 | 179.9° | 179.6° |
| N5 | C10 | C11 | H11 | 0.1° | 0.2° |
| C10 | N5 | C15 | C14 | 0.2° | 1.9° |
| C10 | N5 | C15 | C16 | 179.2° | 180.0° |
| C10 | N5 | C15 | O4 | 179.6° | 178.1° |
| C10 | N5 | C16 | C17 | 85.5° | 90.0° |
| C10 | N5 | C16 | H161 | 154.5° | 29.9° |
| C10 | N5 | C16 | H162 | 33.4° | 150.0° |
| S1 | C14 | C15 | C21 | 123.7° | 120.0° |
| S1 | C14 | C15 | C20 | 116.8° | 120.0° |
| S1 | C14 | C21 | C20 | 112.6° | 120.0° |
| S1 | C14 | C15 | N5 | 3.8° | 37.2° |
| S1 | C14 | C15 | O4 | 176.8° | 142.9° |
| S1 | C14 | C21 | H211 | 32.5° | 60.0° |
| S1 | C14 | C21 | H212 | 152.4° | 180.0° |
| S1 | C14 | C21 | H213 | 87.5° | 60.0° |
| S1 | C14 | C20 | H201 | 140.8° | 60.0° |
| S1 | C14 | C20 | H202 | 20.8° | 180.0° |
| S1 | C14 | C20 | H203 | 99.3° | 60.0° |
| C15 | C14 | C21 | C20 | 118.0° | 120.0° |
| C14 | C15 | N5 | O4 | 179.4° | 180.0° |
| C14 | C15 | N5 | C16 | 179.0° | 178.1° |
| C15 | C14 | C21 | H211 | 96.9° | 180.0° |
| C15 | C14 | C21 | H212 | 23.0° | 60.0° |
| C15 | C14 | C21 | H213 | 143.0° | 60.0° |
| C15 | C14 | C20 | H201 | 14.5° | 60.0° |
| C15 | C14 | C20 | H202 | 105.5° | 60.0° |
| C15 | C14 | C20 | H203 | 134.5° | 180.0° |
| C21 | C14 | C15 | N5 | 119.9° | 157.2° |
| C21 | C14 | C15 | O4 | 59.6° | 22.8° |
| C14 | C21 | H211 | H212 | 120.0° | 120.0° |
| C14 | C21 | H211 | H213 | 120.0° | 120.0° |
| C14 | C21 | H212 | H213 | 120.0° | 119.9° |
| C21 | C14 | C20 | H201 | 103.1° | 180.0° |
| C21 | C14 | C20 | H202 | 136.9° | 60.1° |
| C21 | C14 | C20 | H203 | 16.8° | 60.0° |
| C20 | C14 | C15 | N5 | 120.6° | 82.8° |
| C20 | C14 | C15 | O4 | 60.0° | 97.1° |
| C20 | C14 | C21 | H211 | 145.1° | 60.0° |
| C20 | C14 | C21 | H212 | 95.0° | 60.0° |
| C20 | C14 | C21 | H213 | 25.0° | 180.0° |
| C14 | C20 | H201 | H202 | 120.0° | 120.0° |
| C14 | C20 | H201 | H203 | 120.0° | 120.0° |
| C14 | C20 | H202 | H203 | 120.0° | 120.0° |
| C15 | N5 | C16 | C17 | 95.3° | 90.0° |
| C15 | N5 | C16 | H161 | 24.7° | 150.1° |
| C15 | N5 | C16 | H162 | 145.9° | 30.0° |
| O4 | C15 | N5 | C16 | 0.4° | 1.9° |
| N5 | C16 | C17 | H161 | 120.0° | 119.9° |
| N5 | C16 | C17 | H162 | 118.9° | 120.1° |
| N5 | C16 | H161 | H162 | 118.9° | 120.1° |
| N5 | C16 | C17 | N6 | 142.2° | 180.0° |
| N5 | C16 | C17 | H171 | 22.1° | 60.1° |
| N5 | C16 | C17 | H172 | 98.1° | 59.9° |
| C17 | C16 | H161 | H162 | 118.9° | 120.0° |
| C16 | C17 | N6 | H171 | 120.0° | 120.0° |
| C16 | C17 | N6 | H172 | 119.7° | 120.0° |
| C16 | C17 | H171 | H172 | 119.7° | 120.0° |
| C16 | C17 | N6 | C13 | 165.0° | 180.0° |
| C16 | C17 | N6 | HN6 | 15.0° | 0.0° |
| H161 | C16 | C17 | N6 | 97.8° | 60.1° |
| H161 | C16 | C17 | H171 | 142.2° | 180.0° |
| H161 | C16 | C17 | H172 | 21.9° | 60.0° |
| H162 | C16 | C17 | N6 | 23.3° | 60.0° |
| H162 | C16 | C17 | H171 | 96.7° | 60.0° |
| H162 | C16 | C17 | H172 | 143.0° | 180.0° |
| N6 | C17 | H171 | H172 | 119.8° | 120.0° |
| C17 | N6 | C13 | HN6 | 180.0° | 180.0° |
| C17 | N6 | C13 | C19 | 179.5° | 180.0° |
| C17 | N6 | C13 | O1 | 0.1° | 0.1° |
| H171 | C17 | N6 | C13 | 75.0° | 60.0° |
| H171 | C17 | N6 | HN6 | 105.0° | 120.0° |
| H172 | C17 | N6 | C13 | 45.3° | 60.0° |
| H172 | C17 | N6 | HN6 | 134.7° | 120.0° |
| N6 | C13 | C19 | O1 | 179.6° | 179.9° |
| N6 | C13 | C19 | H191 | 30.6° | 60.0° |
| N6 | C13 | C19 | H192 | 150.6° | 180.0° |
| N6 | C13 | C19 | H193 | 89.4° | 59.9° |
| HN6 | N6 | C13 | C19 | 0.5° | 0.1° |
| HN6 | N6 | C13 | O1 | 179.9° | 180.0° |
| C13 | C19 | H191 | H192 | 120.0° | 120.0° |
| C13 | C19 | H191 | H193 | 119.9° | 119.9° |
| C13 | C19 | H192 | H193 | 120.0° | 120.0° |
| O1 | C13 | C19 | H191 | 149.8° | 120.1° |
| O1 | C13 | C19 | H192 | 29.8° | 0.1° |
| O1 | C13 | C19 | H193 | 90.2° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.1° |
| H201 | C20 | H202 | H203 | 119.9° | 120.0° |
