KHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.40Å | 1.40Å | |
| N2 | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C14 | sing | 1.48Å | 1.48Å | |
| C6 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | F12 | sing | 1.35Å | 1.35Å | |
| N13 | C14 | doub | 1.32Å | 1.31Å | |
| N13 | N15 | sing | 1.28Å | 1.29Å | |
| C14 | C16 | sing | 1.47Å | 1.46Å | |
| N15 | C19 | sing | 1.40Å | 1.42Å | |
| N15 | C18 | sing | 1.35Å | 1.35Å | |
| C16 | O24 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | sing | 1.42Å | 1.41Å | |
| C17 | C18 | doub | 1.36Å | 1.36Å | |
| C19 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | N22 | sing | 1.35Å | 1.37Å | |
| C21 | C28 | sing | 1.51Å | 1.51Å | |
| C21 | O25 | doub | 1.21Å | 1.22Å | |
| N22 | C23 | sing | 1.40Å | 1.42Å | |
| C23 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| N22 | H14 | sing | 0.97Å | 1.00Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C5 | 109.0° | 107.7° |
| N2 | N1 | C6 | 122.4° | 126.2° |
| N1 | N2 | C3 | 107.8° | 108.8° |
| C5 | N1 | C6 | 128.5° | 126.2° |
| N1 | C5 | C4 | 106.4° | 107.1° |
| N1 | C5 | C14 | 126.1° | 126.4° |
| N1 | C6 | C11 | 122.3° | 120.1° |
| N1 | C6 | C7 | 117.2° | 120.0° |
| N2 | C3 | C4 | 108.9° | 108.7° |
| N2 | C3 | H11 | 125.6° | 125.6° |
| C3 | C4 | C5 | 108.0° | 107.7° |
| C3 | C4 | H1 | 126.0° | 126.1° |
| C4 | C3 | H11 | 125.6° | 125.7° |
| C4 | C5 | C14 | 127.5° | 126.5° |
| C5 | C4 | H1 | 126.0° | 126.1° |
| C5 | C14 | N13 | 119.9° | 120.7° |
| C5 | C14 | C16 | 122.8° | 120.6° |
| C11 | C6 | C7 | 120.5° | 119.9° |
| C6 | C11 | C10 | 120.3° | 119.9° |
| C6 | C11 | F12 | 119.5° | 120.1° |
| C6 | C7 | C8 | 118.6° | 120.0° |
| C6 | C7 | H2 | 120.7° | 120.0° |
| C7 | C8 | C9 | 121.5° | 120.1° |
| C8 | C7 | H2 | 120.7° | 120.0° |
| C7 | C8 | H3 | 119.3° | 120.0° |
| C8 | C9 | C10 | 119.5° | 120.2° |
| C9 | C8 | H3 | 119.3° | 120.0° |
| C8 | C9 | H12 | 120.3° | 119.9° |
| C9 | C10 | C11 | 119.6° | 120.1° |
| C9 | C10 | H4 | 120.2° | 120.0° |
| C10 | C9 | H12 | 120.3° | 119.9° |
| C10 | C11 | F12 | 120.2° | 120.1° |
| C11 | C10 | H4 | 120.2° | 120.0° |
| C14 | N13 | N15 | 124.3° | 122.1° |
| N13 | C14 | C16 | 117.3° | 118.8° |
| N13 | N15 | C19 | 115.8° | 118.3° |
| N13 | N15 | C18 | 121.8° | 123.3° |
| C14 | C16 | O24 | 121.1° | 121.5° |
| C14 | C16 | C17 | 117.6° | 117.2° |
| C19 | N15 | C18 | 121.6° | 118.4° |
| N15 | C19 | C26 | 118.0° | 120.0° |
| N15 | C19 | C20 | 123.4° | 120.0° |
| N15 | C18 | C17 | 120.3° | 120.9° |
| N15 | C18 | H13 | 119.8° | 119.6° |
| O24 | C16 | C17 | 121.2° | 121.4° |
| C16 | C17 | C18 | 118.8° | 117.8° |
| C16 | C17 | H5 | 120.6° | 121.1° |
| C18 | C17 | H5 | 120.6° | 121.1° |
| C17 | C18 | H13 | 119.9° | 119.6° |
| C26 | C19 | C20 | 118.5° | 120.0° |
| C19 | C26 | C27 | 120.7° | 120.1° |
| C19 | C26 | H7 | 119.6° | 120.0° |
| C19 | C20 | C23 | 121.5° | 119.8° |
| C19 | C20 | H6 | 119.2° | 120.1° |
| C20 | C23 | N22 | 124.3° | 120.0° |
| C20 | C23 | C29 | 118.1° | 119.9° |
| C23 | C20 | H6 | 119.3° | 120.0° |
| N22 | C21 | C28 | 124.2° | 120.0° |
| N22 | C21 | O25 | 117.5° | 120.0° |
| C21 | N22 | C23 | 128.8° | 120.0° |
| C21 | N22 | H14 | 115.6° | 120.1° |
| C28 | C21 | O25 | 118.2° | 120.0° |
| C21 | C28 | H8 | 109.5° | 109.4° |
| C21 | C28 | H9 | 109.5° | 109.4° |
| C21 | C28 | H10 | 109.4° | 109.5° |
| N22 | C23 | C29 | 117.4° | 120.1° |
| C23 | N22 | H14 | 115.6° | 120.0° |
| C23 | C29 | C27 | 120.2° | 120.1° |
| C23 | C29 | H16 | 119.9° | 119.9° |
| C26 | C27 | C29 | 120.9° | 120.1° |
| C27 | C26 | H7 | 119.7° | 120.0° |
| C26 | C27 | H15 | 119.5° | 119.9° |
| C29 | C27 | H15 | 119.5° | 119.9° |
| C27 | C29 | H16 | 119.9° | 120.0° |
| H8 | C28 | H9 | 109.4° | 109.5° |
| H8 | C28 | H10 | 109.5° | 109.4° |
| H9 | C28 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C5 | C6 | 176.5° | 179.8° |
| N1 | N2 | C3 | C4 | 0.2° | 0.0° |
| N2 | N1 | C5 | C4 | 0.2° | 0.0° |
| N2 | N1 | C5 | C14 | 179.4° | 180.0° |
| N2 | N1 | C6 | C11 | 87.2° | 47.6° |
| N2 | N1 | C6 | C7 | 91.8° | 132.1° |
| N1 | N2 | C3 | H11 | 179.8° | 179.9° |
| C5 | N1 | N2 | C3 | 0.3° | 0.0° |
| N1 | C5 | C4 | C3 | 0.1° | 0.0° |
| N1 | C5 | C4 | C14 | 179.1° | 179.9° |
| C5 | N1 | C6 | C11 | 96.8° | 132.6° |
| C5 | N1 | C6 | C7 | 84.3° | 47.6° |
| N1 | C5 | C14 | N13 | 30.7° | 39.5° |
| N1 | C5 | C14 | C16 | 149.9° | 140.6° |
| N1 | C5 | C4 | H1 | 179.9° | 180.0° |
| C6 | N1 | N2 | C3 | 177.0° | 179.8° |
| C6 | N1 | C5 | C4 | 176.7° | 179.7° |
| C6 | N1 | C5 | C14 | 4.1° | 0.2° |
| N1 | C6 | C11 | C7 | 178.9° | 179.7° |
| N1 | C6 | C7 | C8 | 178.1° | 180.0° |
| N1 | C6 | C11 | C10 | 178.4° | 179.8° |
| N1 | C6 | C11 | F12 | 2.1° | 0.0° |
| N1 | C6 | C7 | H2 | 1.9° | 0.0° |
| N2 | C3 | C4 | H11 | 180.0° | 179.9° |
| N2 | C3 | C4 | C5 | 0.0° | 0.0° |
| N2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C14 | 179.2° | 180.0° |
| C4 | C5 | C14 | N13 | 148.3° | 140.6° |
| C4 | C5 | C14 | C16 | 31.1° | 39.4° |
| C5 | C4 | C3 | H11 | 179.9° | 180.0° |
| C5 | C14 | N13 | C16 | 179.4° | 180.0° |
| C5 | C14 | N13 | N15 | 179.8° | 179.8° |
| C5 | C14 | C16 | O24 | 0.5° | 0.1° |
| C5 | C14 | C16 | C17 | 179.4° | 180.0° |
| C14 | C5 | C4 | H1 | 0.8° | 0.1° |
| C11 | C6 | C7 | C8 | 0.8° | 0.2° |
| C6 | C11 | C10 | C9 | 0.2° | 0.5° |
| C6 | C11 | C10 | F12 | 179.4° | 179.7° |
| C11 | C6 | C7 | H2 | 179.2° | 179.8° |
| C6 | C11 | C10 | H4 | 179.9° | 180.0° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.1° |
| C7 | C6 | C11 | C10 | 0.5° | 0.5° |
| C7 | C6 | C11 | F12 | 178.9° | 179.8° |
| C6 | C7 | C8 | H3 | 179.4° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H12 | 179.9° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.1° |
| C9 | C8 | C7 | H2 | 179.4° | 179.9° |
| C8 | C9 | C10 | H4 | 179.6° | 179.7° |
| C9 | C10 | C11 | H4 | 180.0° | 179.5° |
| C9 | C10 | C11 | F12 | 179.6° | 179.8° |
| C10 | C9 | C8 | H3 | 179.9° | 179.9° |
| C11 | C10 | C9 | H12 | 179.5° | 179.8° |
| F12 | C11 | C10 | H4 | 0.4° | 0.3° |
| C14 | N13 | N15 | C19 | 170.6° | 180.0° |
| C14 | N13 | N15 | C18 | 1.2° | 0.5° |
| N13 | C14 | C16 | O24 | 178.8° | 180.0° |
| N13 | C14 | C16 | C17 | 0.1° | 0.0° |
| N15 | N13 | C14 | C16 | 0.8° | 0.3° |
| N13 | N15 | C19 | C18 | 169.4° | 179.5° |
| N13 | N15 | C18 | C17 | 0.8° | 0.5° |
| N13 | N15 | C19 | C26 | 59.4° | 172.9° |
| N13 | N15 | C19 | C20 | 117.1° | 7.1° |
| N13 | N15 | C18 | H13 | 179.2° | 179.4° |
| C14 | C16 | O24 | C17 | 178.9° | 180.0° |
| C14 | C16 | C17 | C18 | 0.2° | 0.0° |
| C14 | C16 | C17 | H5 | 179.8° | 179.8° |
| C19 | N15 | C18 | C17 | 169.6° | 180.0° |
| N15 | C19 | C26 | C20 | 176.7° | 180.0° |
| N15 | C19 | C20 | C23 | 178.7° | 180.0° |
| N15 | C19 | C26 | C27 | 178.5° | 179.5° |
| N15 | C19 | C20 | H6 | 1.3° | 0.3° |
| N15 | C19 | C26 | H7 | 1.5° | 0.3° |
| C19 | N15 | C18 | H13 | 10.4° | 0.0° |
| N15 | C18 | C17 | C16 | 0.1° | 0.2° |
| N15 | C18 | C17 | H13 | 180.0° | 179.9° |
| C18 | N15 | C19 | C26 | 131.2° | 6.6° |
| C18 | N15 | C19 | C20 | 52.3° | 173.4° |
| N15 | C18 | C17 | H5 | 179.9° | 180.0° |
| O24 | C16 | C17 | C18 | 179.1° | 179.9° |
| O24 | C16 | C17 | H5 | 0.9° | 0.3° |
| C16 | C17 | C18 | H5 | 180.0° | 179.8° |
| C16 | C17 | C18 | H13 | 179.9° | 179.7° |
| C26 | C19 | C20 | C23 | 2.2° | 0.0° |
| C19 | C26 | C27 | H7 | 180.0° | 179.2° |
| C19 | C26 | C27 | C29 | 0.8° | 0.8° |
| C26 | C19 | C20 | H6 | 177.8° | 179.7° |
| C19 | C26 | C27 | H15 | 179.2° | 179.2° |
| C19 | C20 | C23 | H6 | 180.0° | 179.8° |
| C19 | C20 | C23 | N22 | 178.2° | 179.8° |
| C19 | C20 | C23 | C29 | 1.7° | 0.2° |
| C20 | C19 | C26 | C27 | 1.8° | 0.5° |
| C20 | C19 | C26 | H7 | 178.2° | 179.7° |
| C20 | C23 | N22 | C21 | 11.3° | 146.7° |
| C20 | C23 | N22 | C29 | 176.6° | 180.0° |
| C20 | C23 | C29 | C27 | 0.6° | 0.0° |
| C20 | C23 | N22 | H14 | 168.7° | 33.4° |
| C20 | C23 | C29 | H16 | 179.4° | 180.0° |
| N22 | C21 | C28 | O25 | 178.9° | 180.0° |
| C21 | N22 | C23 | H14 | 180.0° | 179.9° |
| C21 | N22 | C23 | C29 | 172.1° | 33.3° |
| N22 | C21 | C28 | H8 | 178.9° | 0.0° |
| N22 | C21 | C28 | H9 | 61.2° | 120.0° |
| N22 | C21 | C28 | H10 | 58.9° | 119.9° |
| C28 | C21 | N22 | C23 | 4.0° | 174.9° |
| C21 | C28 | H8 | H9 | 120.0° | 120.0° |
| C21 | C28 | H8 | H10 | 120.0° | 120.0° |
| C21 | C28 | H9 | H10 | 120.0° | 120.0° |
| C28 | C21 | N22 | H14 | 176.1° | 5.0° |
| O25 | C21 | N22 | C23 | 177.2° | 5.1° |
| O25 | C21 | C28 | H8 | 0.0° | 180.0° |
| O25 | C21 | C28 | H9 | 120.0° | 60.0° |
| O25 | C21 | C28 | H10 | 120.0° | 60.0° |
| O25 | C21 | N22 | H14 | 2.8° | 175.0° |
| N22 | C23 | C29 | C27 | 177.4° | 180.0° |
| N22 | C23 | C20 | H6 | 1.8° | 0.0° |
| N22 | C23 | C29 | H16 | 2.6° | 0.0° |
| C23 | C29 | C27 | C26 | 0.2° | 0.5° |
| C23 | C29 | C27 | H16 | 180.0° | 180.0° |
| C29 | C23 | C20 | H6 | 178.3° | 180.0° |
| C29 | C23 | N22 | H14 | 7.9° | 146.6° |
| C23 | C29 | C27 | H15 | 179.8° | 179.4° |
| C26 | C27 | C29 | H15 | 180.0° | 180.0° |
| C26 | C27 | C29 | H16 | 179.8° | 179.5° |
| C29 | C27 | C26 | H7 | 179.2° | 180.0° |
| H1 | C4 | C3 | H11 | 0.1° | 0.1° |
| H2 | C7 | C8 | H3 | 0.6° | 0.0° |
| H3 | C8 | C9 | H12 | 0.1° | 0.0° |
| H4 | C10 | C9 | H12 | 0.4° | 0.2° |
| H5 | C17 | C18 | H13 | 0.1° | 0.1° |
| H7 | C26 | C27 | H15 | 0.8° | 0.0° |
| H8 | C28 | H9 | H10 | 120.0° | 120.0° |
| H15 | C27 | C29 | H16 | 0.2° | 0.6° |
