0JK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N4 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| N3 | N4 | sing | 1.29Å | 1.24Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.24Å | Aromatic |
| N4 | C10 | sing | 1.35Å | 1.33Å | Aromatic |
| C13 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.40Å | |
| O1 | C11 | doub | 1.22Å | 1.23Å | |
| C9 | C8 | sing | 1.50Å | 1.39Å | |
| C17 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.42Å | 1.40Å | Aromatic |
| C11 | N1 | sing | 1.35Å | 1.43Å | |
| C15 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | N5 | sing | 1.34Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.40Å | |
| N1 | C7 | sing | 1.46Å | 1.50Å | |
| N1 | C4 | sing | 1.40Å | 1.42Å | |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C19 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C12 | C13 | 110.8° | 109.4° |
| C12 | N4 | N3 | 124.6° | 126.2° |
| C12 | N4 | C10 | 124.7° | 126.2° |
| N4 | C12 | H7 | 109.1° | 109.5° |
| N4 | C12 | H8 | 109.2° | 109.5° |
| C12 | C13 | C18 | 119.4° | 119.6° |
| C12 | C13 | C14 | 120.6° | 119.6° |
| C13 | C12 | H7 | 109.2° | 109.5° |
| C13 | C12 | H8 | 109.1° | 109.5° |
| N4 | N3 | N2 | 111.3° | 110.7° |
| N3 | N4 | C10 | 110.7° | 107.6° |
| N3 | N2 | C9 | 108.9° | 109.2° |
| N4 | C10 | C9 | 103.4° | 106.1° |
| N4 | C10 | C11 | 136.7° | 133.0° |
| C18 | C13 | C14 | 120.0° | 120.8° |
| C13 | C18 | C17 | 119.7° | 119.7° |
| C13 | C18 | H1 | 120.2° | 120.2° |
| C13 | C14 | C15 | 120.4° | 121.1° |
| C13 | C14 | H6 | 119.8° | 119.5° |
| N2 | C9 | C10 | 105.7° | 106.4° |
| N2 | C9 | C8 | 135.6° | 132.1° |
| C18 | C17 | C21 | 120.1° | 121.4° |
| C18 | C17 | C16 | 120.4° | 119.6° |
| C17 | C18 | H1 | 120.2° | 120.2° |
| C14 | C15 | C16 | 119.3° | 119.8° |
| C14 | C15 | H5 | 120.4° | 120.2° |
| C15 | C14 | H6 | 119.8° | 119.5° |
| C9 | C10 | C11 | 120.0° | 120.8° |
| C10 | C9 | C8 | 118.7° | 121.5° |
| C10 | C11 | O1 | 120.6° | 121.6° |
| C10 | C11 | N1 | 118.9° | 116.8° |
| O1 | C11 | N1 | 120.5° | 121.6° |
| C9 | C8 | C7 | 120.9° | 108.8° |
| C9 | C8 | H9 | 106.5° | 109.6° |
| C9 | C8 | H10 | 106.5° | 109.6° |
| C21 | C17 | C16 | 119.4° | 119.0° |
| C17 | C21 | C20 | 118.8° | 118.2° |
| C17 | C21 | H2 | 120.6° | 120.9° |
| C17 | C16 | C15 | 120.2° | 119.0° |
| C17 | C16 | N5 | 119.9° | 119.8° |
| C11 | N1 | C7 | 119.2° | 122.3° |
| C11 | N1 | C4 | 120.3° | 118.8° |
| C15 | C16 | N5 | 119.8° | 121.1° |
| C16 | C15 | H5 | 120.4° | 120.1° |
| C21 | C20 | C19 | 119.3° | 120.0° |
| C20 | C21 | H2 | 120.6° | 120.9° |
| C21 | C20 | H3 | 120.3° | 120.0° |
| C16 | N5 | C19 | 122.0° | 121.3° |
| C8 | C7 | N1 | 110.3° | 112.6° |
| C7 | C8 | H9 | 106.5° | 109.5° |
| C7 | C8 | H10 | 106.5° | 109.6° |
| C8 | C7 | H11 | 109.3° | 108.9° |
| C8 | C7 | H12 | 109.3° | 108.8° |
| C7 | N1 | C4 | 120.5° | 118.8° |
| N1 | C7 | H11 | 109.3° | 108.9° |
| N1 | C7 | H12 | 109.3° | 108.7° |
| N1 | C4 | C5 | 120.3° | 120.1° |
| N1 | C4 | C3 | 120.7° | 120.1° |
| C20 | C19 | N5 | 120.5° | 121.7° |
| C19 | C20 | H3 | 120.3° | 120.0° |
| C20 | C19 | H4 | 119.7° | 119.2° |
| N5 | C19 | H4 | 119.7° | 119.1° |
| C5 | C4 | C3 | 118.9° | 119.8° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C4 | C5 | H17 | 119.5° | 120.1° |
| C4 | C3 | C2 | 120.4° | 119.9° |
| C4 | C3 | H13 | 119.8° | 120.0° |
| C5 | C6 | C1 | 119.9° | 120.1° |
| C5 | C6 | H16 | 120.1° | 119.9° |
| C6 | C5 | H17 | 119.6° | 120.0° |
| C3 | C2 | C1 | 120.6° | 120.1° |
| C2 | C3 | H13 | 119.8° | 120.1° |
| C3 | C2 | H14 | 119.7° | 120.0° |
| C6 | C1 | C2 | 119.3° | 120.1° |
| C6 | C1 | H15 | 120.3° | 119.9° |
| C1 | C6 | H16 | 120.1° | 120.0° |
| C1 | C2 | H14 | 119.7° | 119.9° |
| C2 | C1 | H15 | 120.4° | 119.9° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.4° | 109.7° |
| H11 | C7 | H12 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C12 | C13 | H7 | 120.2° | 120.0° |
| N4 | C12 | C13 | H8 | 120.2° | 120.0° |
| C12 | N4 | N3 | C10 | 179.6° | 179.7° |
| C12 | N4 | N3 | N2 | 179.5° | 179.7° |
| N4 | C12 | C13 | C18 | 116.2° | 90.0° |
| N4 | C12 | C13 | C14 | 64.8° | 89.5° |
| C12 | N4 | C10 | C9 | 179.6° | 179.5° |
| C12 | N4 | C10 | C11 | 0.4° | 0.2° |
| N4 | C12 | H7 | H8 | 119.4° | 120.0° |
| C13 | C12 | N4 | N3 | 104.9° | 90.3° |
| C13 | C12 | N4 | C10 | 75.6° | 90.0° |
| C12 | C13 | C18 | C14 | 179.0° | 179.5° |
| C12 | C13 | C18 | C17 | 179.2° | 180.0° |
| C12 | C13 | C14 | C15 | 179.6° | 180.0° |
| C12 | C13 | C18 | H1 | 0.8° | 0.2° |
| C12 | C13 | C14 | H6 | 0.3° | 0.2° |
| C13 | C12 | H7 | H8 | 119.4° | 120.0° |
| N4 | N3 | N2 | C9 | 0.2° | 0.1° |
| N3 | N4 | C10 | C9 | 0.0° | 0.2° |
| N3 | N4 | C10 | C11 | 179.2° | 179.5° |
| N3 | N4 | C12 | H7 | 134.9° | 149.7° |
| N3 | N4 | C12 | H8 | 15.3° | 29.6° |
| N2 | N3 | N4 | C10 | 0.1° | 0.1° |
| N3 | N2 | C9 | C10 | 0.1° | 0.2° |
| N3 | N2 | C9 | C8 | 179.4° | 179.1° |
| N4 | C10 | C9 | N2 | 0.1° | 0.2° |
| N4 | C10 | C9 | C11 | 179.4° | 179.4° |
| N4 | C10 | C11 | O1 | 14.3° | 9.9° |
| N4 | C10 | C9 | C8 | 179.6° | 179.1° |
| N4 | C10 | C11 | N1 | 167.8° | 170.2° |
| C10 | N4 | C12 | H7 | 44.6° | 30.0° |
| C10 | N4 | C12 | H8 | 164.2° | 150.0° |
| C13 | C18 | C17 | H1 | 180.0° | 179.8° |
| C18 | C13 | C14 | C15 | 0.6° | 0.5° |
| C13 | C18 | C17 | C21 | 179.8° | 179.8° |
| C13 | C18 | C17 | C16 | 0.1° | 0.2° |
| C18 | C13 | C14 | H6 | 179.3° | 179.7° |
| C18 | C13 | C12 | H7 | 4.0° | 149.9° |
| C18 | C13 | C12 | H8 | 123.6° | 29.9° |
| C14 | C13 | C18 | C17 | 0.2° | 0.5° |
| C13 | C14 | C15 | H6 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.8° | 0.3° |
| C14 | C13 | C18 | H1 | 179.8° | 179.7° |
| C13 | C14 | C15 | H5 | 179.2° | 179.8° |
| C14 | C13 | C12 | H7 | 175.0° | 30.5° |
| C14 | C13 | C12 | H8 | 55.5° | 150.5° |
| N2 | C9 | C10 | C8 | 179.7° | 179.4° |
| N2 | C9 | C10 | C11 | 179.3° | 179.6° |
| N2 | C9 | C8 | C7 | 150.9° | 152.4° |
| N2 | C9 | C8 | H9 | 29.3° | 87.8° |
| N2 | C9 | C8 | H10 | 87.5° | 32.6° |
| C18 | C17 | C21 | C16 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C21 | C20 | 179.5° | 180.0° |
| C18 | C17 | C16 | N5 | 179.5° | 180.0° |
| C18 | C17 | C21 | H2 | 0.6° | 0.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | N5 | 180.0° | 180.0° |
| C9 | C10 | C11 | O1 | 164.8° | 169.4° |
| C9 | C10 | C11 | N1 | 13.1° | 10.5° |
| C10 | C9 | C8 | C7 | 28.6° | 28.4° |
| C10 | C9 | C8 | H9 | 150.2° | 91.3° |
| C10 | C9 | C8 | H10 | 93.0° | 148.3° |
| C10 | C11 | O1 | N1 | 177.9° | 179.9° |
| C11 | C10 | C9 | C8 | 1.0° | 0.3° |
| C10 | C11 | N1 | C7 | 2.1° | 10.9° |
| C10 | C11 | N1 | C4 | 178.2° | 169.1° |
| O1 | C11 | N1 | C7 | 180.0° | 169.2° |
| O1 | C11 | N1 | C4 | 0.2° | 10.8° |
| C9 | C8 | C7 | H9 | 121.6° | 119.8° |
| C9 | C8 | C7 | H10 | 121.6° | 119.9° |
| C9 | C8 | C7 | N1 | 41.0° | 46.1° |
| C9 | C8 | H9 | H10 | 114.8° | 120.4° |
| C9 | C8 | C7 | H11 | 79.1° | 166.9° |
| C9 | C8 | C7 | H12 | 161.1° | 74.6° |
| C21 | C17 | C16 | C15 | 180.0° | 180.0° |
| C17 | C21 | C20 | H2 | 180.0° | 180.0° |
| C21 | C17 | C16 | N5 | 0.6° | 0.1° |
| C17 | C21 | C20 | C19 | 0.5° | 0.0° |
| C21 | C17 | C18 | H1 | 0.2° | 0.0° |
| C17 | C21 | C20 | H3 | 179.5° | 180.0° |
| C17 | C16 | C15 | N5 | 179.4° | 179.9° |
| C16 | C17 | C21 | C20 | 0.6° | 0.1° |
| C17 | C16 | N5 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H1 | 179.9° | 180.0° |
| C16 | C17 | C21 | H2 | 179.4° | 180.0° |
| C17 | C16 | C15 | H5 | 179.5° | 180.0° |
| C11 | N1 | C7 | C8 | 27.4° | 40.6° |
| C11 | N1 | C7 | C4 | 179.8° | 180.0° |
| C11 | N1 | C4 | C5 | 129.9° | 112.6° |
| C11 | N1 | C4 | C3 | 49.9° | 67.6° |
| C11 | N1 | C7 | H11 | 92.8° | 161.5° |
| C11 | N1 | C7 | H12 | 147.5° | 80.1° |
| C15 | C16 | N5 | C19 | 179.8° | 180.0° |
| C16 | C15 | C14 | H6 | 179.1° | 180.0° |
| C21 | C20 | C19 | H3 | 180.0° | 179.9° |
| C21 | C20 | C19 | N5 | 0.3° | 0.0° |
| C21 | C20 | C19 | H4 | 179.7° | 179.9° |
| C16 | N5 | C19 | C20 | 0.2° | 0.0° |
| C16 | N5 | C19 | H4 | 179.8° | 179.9° |
| N5 | C16 | C15 | H5 | 0.1° | 0.1° |
| C8 | C7 | N1 | H11 | 120.1° | 120.9° |
| C8 | C7 | N1 | H12 | 120.1° | 120.7° |
| C8 | C7 | N1 | C4 | 152.9° | 139.4° |
| C7 | C8 | H9 | H10 | 114.8° | 120.3° |
| C8 | C7 | H11 | H12 | 119.6° | 118.5° |
| C7 | N1 | C4 | C5 | 50.3° | 67.3° |
| C7 | N1 | C4 | C3 | 129.8° | 112.4° |
| N1 | C7 | C8 | H9 | 162.6° | 73.7° |
| N1 | C7 | C8 | H10 | 80.6° | 165.9° |
| N1 | C7 | H11 | H12 | 119.6° | 118.3° |
| N1 | C4 | C5 | C3 | 179.9° | 179.8° |
| N1 | C4 | C5 | C6 | 179.5° | 179.8° |
| N1 | C4 | C3 | C2 | 179.4° | 180.0° |
| C4 | N1 | C7 | H11 | 87.0° | 18.5° |
| C4 | N1 | C7 | H12 | 32.8° | 99.9° |
| N1 | C4 | C3 | H13 | 0.6° | 0.0° |
| N1 | C4 | C5 | H17 | 0.4° | 0.0° |
| C20 | C19 | N5 | H4 | 180.0° | 179.9° |
| C19 | C20 | C21 | H2 | 179.5° | 180.0° |
| N5 | C19 | C20 | H3 | 179.7° | 179.9° |
| C4 | C5 | C6 | H17 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.5° | 0.2° |
| C4 | C5 | C6 | C1 | 0.3° | 0.4° |
| C5 | C4 | C3 | H13 | 179.5° | 179.8° |
| C4 | C5 | C6 | H16 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.4° |
| C4 | C3 | C2 | H13 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | H14 | 179.4° | 180.0° |
| C3 | C4 | C5 | H17 | 179.7° | 179.7° |
| C5 | C6 | C1 | H16 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.4° | 0.2° |
| C5 | C6 | C1 | H15 | 179.6° | 179.8° |
| C3 | C2 | C1 | C6 | 0.5° | 0.0° |
| C3 | C2 | C1 | H14 | 180.0° | 180.0° |
| C3 | C2 | C1 | H15 | 179.5° | 180.0° |
| C6 | C1 | C2 | H15 | 180.0° | 180.0° |
| C6 | C1 | C2 | H14 | 179.5° | 180.0° |
| C1 | C6 | C5 | H17 | 179.7° | 179.7° |
| C1 | C2 | C3 | H13 | 179.4° | 180.0° |
| C2 | C1 | C6 | H16 | 179.7° | 179.9° |
| H2 | C21 | C20 | H3 | 0.5° | 0.1° |
| H3 | C20 | C19 | H4 | 0.3° | 0.0° |
| H5 | C15 | C14 | H6 | 0.8° | 0.0° |
| H9 | C8 | C7 | H11 | 42.5° | 47.1° |
| H9 | C8 | C7 | H12 | 77.2° | 165.7° |
| H10 | C8 | C7 | H11 | 159.3° | 73.2° |
| H10 | C8 | C7 | H12 | 39.5° | 45.3° |
| H13 | C3 | C2 | H14 | 0.6° | 0.0° |
| H14 | C2 | C1 | H15 | 0.6° | 0.0° |
| H15 | C1 | C6 | H16 | 0.4° | 0.1° |
| H16 | C6 | C5 | H17 | 0.2° | 0.2° |
