3IG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.35Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N4 | sing | 1.38Å | 1.33Å | |
| N2 | C3 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C12 | sing | 1.48Å | 1.50Å | 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 | 1.38Å | 1.43Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.40Å | |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | N5 | sing | 1.41Å | 1.42Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O3 | C14 | sing | 1.42Å | 1.45Å | |
| C14 | C15 | sing | 1.51Å | 1.58Å | |
| C14 | C21 | sing | 1.53Å | 1.55Å | |
| C14 | C20 | sing | 1.53Å | 1.54Å | |
| 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 | N6 | sing | 1.47Å | 1.47Å | |
| 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 | 1.53Å | |
| C13 | O1 | doub | 1.21Å | 1.23Å | |
| 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 | 123.9° | 118.8° |
| N1 | C1 | N3 | 115.5° | 120.6° |
| C1 | N1 | C2 | 116.2° | 120.8° |
| C4 | C1 | N3 | 120.6° | 120.6° |
| C1 | C4 | C3 | 115.5° | 118.3° |
| C1 | C4 | C12 | 121.3° | 120.9° |
| C1 | N3 | HN31 | 109.5° | 120.0° |
| C1 | N3 | HN32 | 109.5° | 120.0° |
| N1 | C2 | N2 | 124.5° | 121.9° |
| N1 | C2 | N4 | 118.6° | 119.1° |
| N2 | C2 | N4 | 116.9° | 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 | 119.8° | 119.1° |
| N2 | C3 | C5 | 116.2° | 120.4° |
| C4 | C3 | C5 | 124.0° | 120.5° |
| C3 | C4 | C12 | 123.2° | 120.8° |
| C3 | C5 | C6 | 112.3° | 109.4° |
| C3 | C5 | H51 | 108.5° | 109.5° |
| C3 | C5 | H52 | 107.9° | 109.5° |
| C4 | C12 | C7 | 126.5° | 120.2° |
| C4 | C12 | C11 | 114.5° | 120.1° |
| 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 | 109.5° | 109.5° |
| C5 | C6 | H63 | 109.4° | 109.5° |
| H51 | C5 | H52 | 111.7° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.5° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.4° |
| C8 | C7 | C12 | 119.4° | 120.3° |
| C8 | C7 | H7 | 120.3° | 119.9° |
| C7 | C8 | C9 | 120.5° | 120.2° |
| C7 | C8 | H8 | 119.7° | 119.8° |
| C12 | C7 | H7 | 120.3° | 119.9° |
| C7 | C12 | C11 | 118.9° | 119.7° |
| C9 | C8 | H8 | 119.8° | 119.9° |
| C8 | C9 | C10 | 119.8° | 119.5° |
| C8 | C9 | O3 | 118.8° | 119.6° |
| C10 | C9 | O3 | 121.5° | 120.9° |
| C9 | C10 | C11 | 117.3° | 120.6° |
| C9 | C10 | N5 | 120.5° | 119.1° |
| C9 | O3 | C14 | 118.2° | 109.4° |
| C11 | C10 | N5 | 122.1° | 120.4° |
| C10 | C11 | C12 | 124.1° | 119.7° |
| C10 | C11 | H11 | 118.0° | 120.2° |
| C10 | N5 | C15 | 121.0° | 116.5° |
| C10 | N5 | C16 | 122.4° | 121.8° |
| C12 | C11 | H11 | 118.0° | 120.1° |
| O3 | C14 | C15 | 115.2° | 110.4° |
| O3 | C14 | C21 | 109.2° | 109.3° |
| O3 | C14 | C20 | 105.8° | 109.3° |
| C15 | C14 | C21 | 108.2° | 109.3° |
| C15 | C14 | C20 | 109.6° | 109.2° |
| C14 | C15 | N5 | 117.6° | 118.0° |
| C14 | C15 | O4 | 119.1° | 121.0° |
| C21 | C14 | C20 | 108.7° | 109.3° |
| C14 | C21 | H211 | 109.5° | 109.5° |
| C14 | C21 | H212 | 109.5° | 109.5° |
| C14 | C21 | H213 | 109.5° | 109.5° |
| C14 | C20 | H201 | 109.5° | 109.4° |
| C14 | C20 | H202 | 109.5° | 109.4° |
| C14 | C20 | H203 | 109.5° | 109.5° |
| N5 | C15 | O4 | 123.3° | 121.0° |
| C15 | N5 | C16 | 116.5° | 121.7° |
| N5 | C16 | C17 | 113.7° | 109.5° |
| N5 | C16 | H161 | 108.1° | 109.4° |
| N5 | C16 | H162 | 107.1° | 109.5° |
| C17 | C16 | H161 | 108.1° | 109.5° |
| C17 | C16 | H162 | 107.1° | 109.5° |
| C16 | C17 | N6 | 110.6° | 109.5° |
| C16 | C17 | H171 | 109.1° | 109.4° |
| C16 | C17 | H172 | 108.9° | 109.5° |
| H161 | C16 | H162 | 112.9° | 109.5° |
| N6 | C17 | H171 | 109.1° | 109.4° |
| N6 | C17 | H172 | 108.9° | 109.5° |
| C17 | N6 | C13 | 122.0° | 120.0° |
| C17 | N6 | HN6 | 119.0° | 120.0° |
| H171 | C17 | H172 | 110.3° | 109.5° |
| C13 | N6 | HN6 | 119.0° | 120.0° |
| N6 | C13 | C19 | 113.9° | 120.0° |
| N6 | C13 | O1 | 125.0° | 120.0° |
| C19 | C13 | O1 | 121.1° | 120.0° |
| C13 | C19 | H191 | 109.5° | 109.5° |
| C13 | C19 | H192 | 109.5° | 109.5° |
| C13 | C19 | H193 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 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 | 179.1° | 179.7° |
| C1 | N1 | C2 | N2 | 0.3° | 0.0° |
| C1 | N1 | C2 | N4 | 179.6° | 180.0° |
| N1 | C1 | C4 | C3 | 1.0° | 0.5° |
| N1 | C1 | C4 | C12 | 177.4° | 180.0° |
| N1 | C1 | N3 | HN31 | 50.0° | 0.0° |
| N1 | C1 | N3 | HN32 | 70.0° | 180.0° |
| C4 | C1 | N1 | C2 | 0.4° | 0.3° |
| C1 | C4 | C3 | N2 | 0.8° | 0.5° |
| C1 | C4 | C3 | C12 | 178.3° | 179.5° |
| C1 | C4 | C3 | C5 | 179.9° | 179.8° |
| C4 | C1 | N3 | HN31 | 130.8° | 179.7° |
| C4 | C1 | N3 | HN32 | 109.2° | 0.3° |
| C1 | C4 | C12 | C7 | 94.1° | 115.0° |
| C1 | C4 | C12 | C11 | 86.1° | 65.3° |
| N3 | C1 | N1 | C2 | 179.6° | 180.0° |
| N3 | C1 | C4 | C3 | 179.9° | 179.8° |
| N3 | C1 | C4 | C12 | 1.8° | 0.3° |
| C1 | N3 | HN31 | HN32 | 120.0° | 180.0° |
| N1 | C2 | N2 | N4 | 179.9° | 180.0° |
| N1 | C2 | N2 | C3 | 0.4° | 0.0° |
| N1 | C2 | N4 | HN41 | 146.5° | 180.0° |
| N1 | C2 | N4 | HN42 | 93.4° | 0.0° |
| C2 | N2 | C3 | C4 | 0.2° | 0.3° |
| C2 | N2 | C3 | C5 | 179.5° | 180.0° |
| N2 | C2 | N4 | HN41 | 33.6° | 0.0° |
| N2 | C2 | N4 | HN42 | 86.5° | 180.0° |
| N4 | C2 | N2 | C3 | 179.5° | 180.0° |
| C2 | N4 | HN41 | HN42 | 120.0° | 180.0° |
| N2 | C3 | C4 | C5 | 179.2° | 179.7° |
| N2 | C3 | C4 | C12 | 177.4° | 180.0° |
| N2 | C3 | C5 | C6 | 88.0° | 90.0° |
| N2 | C3 | C5 | H51 | 32.0° | 30.0° |
| N2 | C3 | C5 | H52 | 153.2° | 150.1° |
| C4 | C3 | C5 | C6 | 91.2° | 90.3° |
| C4 | C3 | C5 | H51 | 148.8° | 149.7° |
| C4 | C3 | C5 | H52 | 27.5° | 29.7° |
| C3 | C4 | C12 | C7 | 87.7° | 65.5° |
| C3 | C4 | C12 | C11 | 92.1° | 114.2° |
| C5 | C3 | C4 | C12 | 1.8° | 0.3° |
| C3 | C5 | C6 | H51 | 120.0° | 120.0° |
| C3 | C5 | C6 | H52 | 118.8° | 120.0° |
| C3 | C5 | H51 | H52 | 118.9° | 120.0° |
| C3 | C5 | C6 | H61 | 57.7° | 180.0° |
| C3 | C5 | C6 | H62 | 62.3° | 60.0° |
| C3 | C5 | C6 | H63 | 177.7° | 60.0° |
| C4 | C12 | C7 | C8 | 179.6° | 179.7° |
| C4 | C12 | C7 | C11 | 179.8° | 179.7° |
| C4 | C12 | C7 | H7 | 0.4° | 0.2° |
| C4 | C12 | C11 | C10 | 179.8° | 179.7° |
| C4 | C12 | C11 | H11 | 0.2° | 0.0° |
| C6 | C5 | H51 | H52 | 118.8° | 120.0° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 120.0° |
| H51 | C5 | C6 | H61 | 177.7° | 60.0° |
| H51 | C5 | C6 | H62 | 57.7° | 60.0° |
| H51 | C5 | C6 | H63 | 62.3° | 180.0° |
| H52 | C5 | C6 | H61 | 61.1° | 60.0° |
| H52 | C5 | C6 | H62 | 178.9° | 180.0° |
| H52 | C5 | C6 | H63 | 58.9° | 60.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
| C8 | C7 | C12 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.2° |
| C7 | C8 | C9 | O3 | 179.2° | 179.3° |
| C8 | C7 | C12 | C11 | 0.2° | 0.5° |
| C12 | C7 | C8 | C9 | 0.2° | 0.1° |
| C12 | C7 | C8 | H8 | 179.7° | 179.9° |
| C7 | C12 | C11 | C10 | 0.4° | 0.6° |
| C7 | C12 | C11 | H11 | 179.6° | 179.7° |
| H7 | C7 | C8 | C9 | 179.8° | 180.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| H7 | C7 | C12 | C11 | 179.8° | 179.5° |
| C8 | C9 | C10 | O3 | 179.5° | 179.5° |
| C8 | C9 | C10 | C11 | 0.9° | 0.1° |
| C8 | C9 | C10 | N5 | 179.0° | 179.4° |
| C8 | C9 | O3 | C14 | 160.8° | 140.2° |
| H8 | C8 | C9 | C10 | 179.7° | 179.8° |
| H8 | C8 | C9 | O3 | 0.7° | 0.7° |
| C9 | C10 | C11 | N5 | 178.1° | 179.5° |
| C9 | C10 | C11 | C12 | 0.9° | 0.3° |
| C9 | C10 | C11 | H11 | 179.1° | 180.0° |
| C10 | C9 | O3 | C14 | 19.7° | 40.3° |
| C9 | C10 | N5 | C15 | 9.9° | 19.8° |
| C9 | C10 | N5 | C16 | 172.6° | 160.2° |
| O3 | C9 | C10 | C11 | 178.7° | 179.4° |
| O3 | C9 | C10 | N5 | 0.5° | 1.0° |
| C9 | O3 | C14 | C15 | 28.7° | 56.7° |
| C9 | O3 | C14 | C21 | 93.3° | 177.0° |
| C9 | O3 | C14 | C20 | 149.9° | 63.4° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | N5 | C15 | 172.1° | 159.7° |
| C11 | C10 | N5 | C16 | 5.4° | 20.3° |
| N5 | C10 | C11 | C12 | 179.0° | 179.8° |
| N5 | C10 | C11 | H11 | 1.0° | 0.5° |
| C10 | N5 | C15 | C14 | 0.7° | 0.0° |
| C10 | N5 | C15 | C16 | 177.6° | 180.0° |
| C10 | N5 | C15 | O4 | 179.4° | 180.0° |
| C10 | N5 | C16 | C17 | 70.2° | 90.0° |
| C10 | N5 | C16 | H161 | 169.8° | 30.0° |
| C10 | N5 | C16 | H162 | 47.9° | 150.0° |
| O3 | C14 | C15 | C21 | 122.5° | 120.3° |
| O3 | C14 | C15 | C20 | 119.1° | 120.2° |
| O3 | C14 | C21 | C20 | 114.9° | 119.6° |
| O3 | C14 | C15 | N5 | 19.7° | 38.6° |
| O3 | C14 | C15 | O4 | 161.6° | 141.4° |
| O3 | C14 | C21 | H211 | 24.2° | 60.0° |
| O3 | C14 | C21 | H212 | 144.2° | 180.0° |
| O3 | C14 | C21 | H213 | 95.8° | 60.0° |
| O3 | C14 | C20 | H201 | 126.0° | 60.0° |
| O3 | C14 | C20 | H202 | 114.0° | 180.0° |
| O3 | C14 | C20 | H203 | 6.1° | 60.0° |
| C15 | C14 | C21 | C20 | 118.9° | 119.5° |
| C14 | C15 | N5 | O4 | 178.7° | 179.9° |
| C14 | C15 | N5 | C16 | 177.0° | 180.0° |
| C15 | C14 | C21 | H211 | 102.0° | 179.0° |
| C15 | C14 | C21 | H212 | 18.1° | 59.0° |
| C15 | C14 | C21 | H213 | 138.1° | 61.0° |
| C15 | C14 | C20 | H201 | 109.2° | 60.9° |
| C15 | C14 | C20 | H202 | 10.8° | 59.1° |
| C15 | C14 | C20 | H203 | 130.8° | 179.1° |
| C21 | C14 | C15 | N5 | 102.9° | 158.9° |
| C21 | C14 | C15 | O4 | 75.9° | 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 | 8.9° | 179.6° |
| C21 | C14 | C20 | H202 | 128.8° | 60.4° |
| C21 | C14 | C20 | H203 | 111.1° | 59.6° |
| C20 | C14 | C15 | N5 | 138.8° | 81.5° |
| C20 | C14 | C15 | O4 | 42.5° | 98.4° |
| C20 | C14 | C21 | H211 | 139.1° | 59.6° |
| C20 | C14 | C21 | H212 | 100.9° | 60.5° |
| C20 | C14 | C21 | H213 | 19.1° | 179.6° |
| C14 | C20 | H201 | H202 | 120.0° | 119.9° |
| C14 | C20 | H201 | H203 | 120.0° | 120.0° |
| C14 | C20 | H202 | H203 | 120.0° | 120.0° |
| C15 | N5 | C16 | C17 | 112.2° | 90.0° |
| C15 | N5 | C16 | H161 | 7.8° | 150.0° |
| C15 | N5 | C16 | H162 | 129.7° | 30.0° |
| O4 | C15 | N5 | C16 | 1.8° | 0.1° |
| N5 | C16 | C17 | H161 | 120.0° | 120.0° |
| N5 | C16 | C17 | H162 | 118.1° | 120.0° |
| N5 | C16 | H161 | H162 | 118.3° | 120.0° |
| N5 | C16 | C17 | N6 | 163.1° | NaN° |
| N5 | C16 | C17 | H171 | 43.1° | 60.1° |
| N5 | C16 | C17 | H172 | 77.4° | 60.0° |
| C17 | C16 | H161 | H162 | 118.2° | 120.0° |
| C16 | C17 | N6 | H171 | 120.0° | 119.9° |
| C16 | C17 | N6 | H172 | 119.5° | 120.0° |
| C16 | C17 | H171 | H172 | 119.5° | 120.1° |
| C16 | C17 | N6 | C13 | 122.8° | 180.0° |
| C16 | C17 | N6 | HN6 | 57.2° | 0.1° |
| H161 | C16 | C17 | N6 | 77.0° | 60.0° |
| H161 | C16 | C17 | H171 | 163.1° | 180.0° |
| H161 | C16 | C17 | H172 | 42.6° | 60.0° |
| H162 | C16 | C17 | N6 | 44.9° | 60.0° |
| H162 | C16 | C17 | H171 | 75.1° | 60.0° |
| H162 | C16 | C17 | H172 | 164.5° | 180.0° |
| N6 | C17 | H171 | H172 | 119.6° | 120.0° |
| C17 | N6 | C13 | HN6 | 180.0° | 180.0° |
| C17 | N6 | C13 | C19 | 179.5° | 180.0° |
| C17 | N6 | C13 | O1 | 0.0° | 0.1° |
| H171 | C17 | N6 | C13 | 117.2° | 60.1° |
| H171 | C17 | N6 | HN6 | 62.9° | 120.0° |
| H172 | C17 | N6 | C13 | 3.3° | 60.0° |
| H172 | C17 | N6 | HN6 | 176.7° | 120.0° |
| N6 | C13 | C19 | O1 | 179.5° | 179.9° |
| N6 | C13 | C19 | H191 | 102.0° | 59.9° |
| N6 | C13 | C19 | H192 | 138.0° | 180.0° |
| N6 | C13 | C19 | H193 | 18.0° | 60.0° |
| HN6 | N6 | C13 | C19 | 0.5° | 0.1° |
| HN6 | N6 | C13 | O1 | 180.0° | 180.0° |
| C13 | C19 | H191 | H192 | 120.0° | 120.0° |
| C13 | C19 | H191 | H193 | 120.0° | 119.9° |
| C13 | C19 | H192 | H193 | 120.0° | 119.9° |
| O1 | C13 | C19 | H191 | 78.5° | 120.0° |
| O1 | C13 | C19 | H192 | 41.5° | 0.1° |
| O1 | C13 | C19 | H193 | 161.5° | 120.1° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
