EHF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.46Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.43Å | Aromatic |
| C4 | N7 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.44Å | |
| N7 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.43Å | |
| C13 | N12 | sing | 1.47Å | 1.36Å | |
| C11 | N12 | sing | 1.37Å | 1.30Å | |
| C11 | C14 | doub | 1.38Å | 1.41Å | |
| N12 | C17 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.40Å | 1.38Å | |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| C17 | O18 | doub | 1.22Å | 1.39Å | |
| C17 | C16 | sing | 1.40Å | 1.40Å | |
| C15 | C16 | doub | 1.36Å | 1.43Å | |
| C15 | C20 | sing | 1.51Å | 1.55Å | |
| C16 | C19 | sing | 1.51Å | 1.53Å | |
| C25 | C20 | sing | 1.53Å | 1.51Å | |
| O24 | C20 | sing | 1.43Å | 1.41Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C19 | O27 | sing | 1.43Å | 1.44Å | |
| C21 | O23 | doub | 1.21Å | 1.25Å | |
| C21 | O22 | sing | 1.34Å | 1.27Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| O22 | H11 | sing | 0.97Å | 0.95Å | |
| O24 | H12 | sing | 0.97Å | 0.95Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| O27 | H18 | sing | 0.97Å | 0.95Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 122.3° | 120.9° |
| C1 | C6 | C5 | 119.9° | 119.6° |
| C6 | C1 | H1 | 118.8° | 119.6° |
| C1 | C6 | H4 | 120.1° | 120.2° |
| C1 | C2 | C3 | 118.0° | 121.1° |
| C2 | C1 | H1 | 118.8° | 119.6° |
| C1 | C2 | H2 | 121.0° | 119.4° |
| C6 | C5 | C10 | 121.2° | 121.3° |
| C6 | C5 | C4 | 118.0° | 119.7° |
| C5 | C6 | H4 | 120.0° | 120.2° |
| C2 | C3 | C4 | 120.1° | 119.8° |
| C3 | C2 | H2 | 121.0° | 119.5° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C10 | C5 | C4 | 120.7° | 119.0° |
| C5 | C10 | C9 | 117.2° | 118.1° |
| C5 | C10 | H5 | 121.4° | 120.9° |
| C5 | C4 | C3 | 121.6° | 119.0° |
| C5 | C4 | N7 | 120.1° | 120.1° |
| C3 | C4 | N7 | 118.3° | 120.9° |
| C4 | C3 | H3 | 120.0° | 120.1° |
| C10 | C9 | C8 | 117.1° | 120.5° |
| C10 | C9 | C13 | 137.4° | 132.7° |
| C9 | C10 | H5 | 121.4° | 120.9° |
| C4 | N7 | C8 | 121.0° | 121.4° |
| C8 | C9 | C13 | 105.5° | 106.8° |
| C9 | C8 | N7 | 123.9° | 120.8° |
| C9 | C8 | C11 | 105.9° | 108.2° |
| C9 | C13 | N12 | 108.4° | 106.5° |
| C9 | C13 | H6 | 109.7° | 110.0° |
| C9 | C13 | H8 | 109.7° | 110.0° |
| N7 | C8 | C11 | 130.1° | 131.0° |
| C8 | C11 | N12 | 110.1° | 109.8° |
| C8 | C11 | C14 | 125.9° | 130.2° |
| C13 | N12 | C11 | 110.0° | 108.7° |
| C13 | N12 | C17 | 130.7° | 130.6° |
| N12 | C13 | H6 | 109.8° | 110.0° |
| N12 | C13 | H8 | 109.7° | 110.1° |
| N12 | C11 | C14 | 124.0° | 120.0° |
| C11 | N12 | C17 | 119.3° | 120.7° |
| C11 | C14 | C15 | 119.5° | 120.0° |
| C11 | C14 | H7 | 120.3° | 120.0° |
| N12 | C17 | O18 | 119.4° | 119.8° |
| N12 | C17 | C16 | 120.0° | 120.4° |
| C14 | C15 | C16 | 115.4° | 119.4° |
| C14 | C15 | C20 | 119.6° | 120.3° |
| C15 | C14 | H7 | 120.2° | 120.0° |
| C26 | C25 | C20 | 113.8° | 109.5° |
| C26 | C25 | H13 | 108.3° | 109.5° |
| C26 | C25 | H14 | 108.4° | 109.5° |
| C25 | C26 | H15 | 109.5° | 109.5° |
| C25 | C26 | H16 | 109.5° | 109.4° |
| C25 | C26 | H17 | 109.5° | 109.5° |
| O18 | C17 | C16 | 120.6° | 119.8° |
| C17 | C16 | C15 | 121.8° | 119.5° |
| C17 | C16 | C19 | 118.8° | 120.3° |
| C16 | C15 | C20 | 125.0° | 120.3° |
| C15 | C16 | C19 | 119.4° | 120.2° |
| C15 | C20 | C25 | 111.2° | 109.5° |
| C15 | C20 | O24 | 108.7° | 109.5° |
| C15 | C20 | C21 | 109.0° | 109.5° |
| C16 | C19 | O27 | 104.3° | 109.5° |
| C16 | C19 | H9 | 110.8° | 109.5° |
| C16 | C19 | H10 | 110.8° | 109.5° |
| C25 | C20 | O24 | 106.2° | 109.5° |
| C25 | C20 | C21 | 107.3° | 109.4° |
| C20 | C25 | H13 | 108.4° | 109.4° |
| C20 | C25 | H14 | 108.4° | 109.5° |
| O24 | C20 | C21 | 114.4° | 109.5° |
| C20 | O24 | H12 | 109.5° | 114.0° |
| C20 | C21 | O23 | 119.1° | 120.0° |
| C20 | C21 | O22 | 120.7° | 120.0° |
| O27 | C19 | H9 | 110.8° | 109.4° |
| O27 | C19 | H10 | 110.7° | 109.5° |
| C19 | O27 | H18 | 109.5° | 114.0° |
| O23 | C21 | O22 | 120.3° | 120.0° |
| C21 | O22 | H11 | 109.5° | 117.0° |
| H6 | C13 | H8 | 109.5° | 110.1° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H13 | C25 | H14 | 109.5° | 109.4° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H15 | C26 | H17 | 109.4° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.1° |
| C1 | C6 | C5 | C10 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 1.4° | 0.0° |
| C6 | C1 | C2 | H2 | 178.3° | 180.0° |
| C2 | C1 | C6 | C5 | 2.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C1 | C2 | C3 | H3 | 179.1° | 180.0° |
| C2 | C1 | C6 | H4 | 178.0° | 180.0° |
| C6 | C5 | C10 | C4 | 178.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C10 | C9 | 179.7° | 179.9° |
| C6 | C5 | C4 | N7 | 179.7° | 179.9° |
| C5 | C6 | C1 | H1 | 178.0° | 179.7° |
| C6 | C5 | C10 | H5 | 0.3° | 0.1° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N7 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 178.3° | 179.8° |
| C10 | C5 | C4 | C3 | 179.4° | 180.0° |
| C5 | C10 | C9 | H5 | 180.0° | 180.0° |
| C10 | C5 | C4 | N7 | 1.0° | 0.1° |
| C5 | C10 | C9 | C8 | 0.6° | 0.1° |
| C5 | C10 | C9 | C13 | 179.1° | 180.0° |
| C10 | C5 | C6 | H4 | 0.1° | 0.0° |
| C5 | C4 | C3 | N7 | 179.7° | 179.9° |
| C4 | C5 | C10 | C9 | 1.1° | 0.1° |
| C5 | C4 | N7 | C8 | 0.5° | 0.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C5 | C6 | H4 | 178.6° | 180.0° |
| C4 | C5 | C10 | H5 | 179.0° | 179.9° |
| C3 | C4 | N7 | C8 | 179.9° | 179.9° |
| C4 | C3 | C2 | H2 | 179.1° | 180.0° |
| C10 | C9 | C8 | C13 | 179.8° | 180.0° |
| C10 | C9 | C8 | N7 | 0.1° | 0.0° |
| C10 | C9 | C8 | C11 | 179.7° | 180.0° |
| C10 | C9 | C13 | N12 | 179.8° | 180.0° |
| C10 | C9 | C13 | H6 | 60.4° | 60.7° |
| C10 | C9 | C13 | H8 | 59.9° | 60.7° |
| C4 | N7 | C8 | C9 | 0.0° | 0.0° |
| C4 | N7 | C8 | C11 | 179.5° | 180.0° |
| N7 | C4 | C3 | H3 | 0.0° | 0.1° |
| C9 | C8 | N7 | C11 | 179.5° | 180.0° |
| C8 | C9 | C13 | N12 | 0.0° | 0.0° |
| C9 | C8 | C11 | N12 | 0.2° | 0.1° |
| C9 | C8 | C11 | C14 | 179.3° | 180.0° |
| C8 | C9 | C10 | H5 | 179.4° | 179.9° |
| C8 | C9 | C13 | H6 | 119.9° | 119.2° |
| C8 | C9 | C13 | H8 | 119.8° | 119.3° |
| C13 | C9 | C8 | N7 | 179.7° | 180.0° |
| C13 | C9 | C8 | C11 | 0.1° | 0.0° |
| C9 | C13 | N12 | H6 | 119.8° | 119.2° |
| C9 | C13 | N12 | H8 | 119.8° | 119.3° |
| C9 | C13 | N12 | C11 | 0.1° | 0.0° |
| C9 | C13 | N12 | C17 | 179.5° | 180.0° |
| C13 | C9 | C10 | H5 | 0.8° | 0.0° |
| C9 | C13 | H6 | H8 | 120.5° | 121.4° |
| N7 | C8 | C11 | N12 | 179.7° | 180.0° |
| N7 | C8 | C11 | C14 | 0.2° | 0.0° |
| C8 | C11 | N12 | C13 | 0.2° | 0.0° |
| C8 | C11 | N12 | C14 | 179.5° | 180.0° |
| C8 | C11 | N12 | C17 | 179.5° | 180.0° |
| C8 | C11 | C14 | C15 | 180.0° | 180.0° |
| C8 | C11 | C14 | H7 | 0.1° | 0.0° |
| C13 | N12 | C11 | C17 | 179.7° | 180.0° |
| C13 | N12 | C11 | C14 | 179.3° | 180.0° |
| C13 | N12 | C17 | O18 | 0.0° | 0.0° |
| C13 | N12 | C17 | C16 | 179.4° | 179.9° |
| N12 | C13 | H6 | H8 | 120.5° | 121.5° |
| N12 | C11 | C14 | C15 | 0.6° | 0.0° |
| C11 | N12 | C17 | O18 | 179.7° | 180.0° |
| C11 | N12 | C17 | C16 | 1.0° | 0.1° |
| C11 | N12 | C13 | H6 | 120.0° | 119.3° |
| N12 | C11 | C14 | H7 | 179.4° | 180.0° |
| C11 | N12 | C13 | H8 | 119.7° | 119.2° |
| C14 | C11 | N12 | C17 | 1.0° | 0.0° |
| C11 | C14 | C15 | H7 | 180.0° | 180.0° |
| C11 | C14 | C15 | C16 | 0.3° | 0.1° |
| C11 | C14 | C15 | C20 | 179.5° | 180.0° |
| N12 | C17 | O18 | C16 | 179.3° | 179.9° |
| N12 | C17 | C16 | C15 | 0.7° | 0.1° |
| N12 | C17 | C16 | C19 | 179.8° | 180.0° |
| C17 | N12 | C13 | H6 | 59.7° | 60.8° |
| C17 | N12 | C13 | H8 | 60.7° | 60.7° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C14 | C15 | C16 | C20 | 179.2° | 179.9° |
| C14 | C15 | C16 | C19 | 179.4° | 180.0° |
| C14 | C15 | C20 | C25 | 9.4° | 128.2° |
| C14 | C15 | C20 | O24 | 126.0° | 8.2° |
| C14 | C15 | C20 | C21 | 108.7° | 111.9° |
| C26 | C25 | C20 | C15 | 98.0° | 154.7° |
| C26 | C25 | C20 | H13 | 120.6° | 120.1° |
| C26 | C25 | C20 | H14 | 120.6° | 120.0° |
| C26 | C25 | C20 | O24 | 20.1° | 85.3° |
| C26 | C25 | C20 | C21 | 142.9° | 34.7° |
| C26 | C25 | H13 | H14 | 118.0° | 120.0° |
| C25 | C26 | H15 | H16 | 120.0° | 120.0° |
| C25 | C26 | H15 | H17 | 120.0° | 120.0° |
| C25 | C26 | H16 | H17 | 120.0° | 120.0° |
| O18 | C17 | C16 | C15 | 179.9° | 179.9° |
| O18 | C17 | C16 | C19 | 0.9° | 0.0° |
| C17 | C16 | C15 | C19 | 179.0° | 179.9° |
| C17 | C16 | C15 | C20 | 179.6° | 180.0° |
| C17 | C16 | C19 | O27 | 77.9° | 155.4° |
| C17 | C16 | C19 | H9 | 41.2° | 84.6° |
| C17 | C16 | C19 | H10 | 162.9° | 35.4° |
| C16 | C15 | C20 | C25 | 169.8° | 51.9° |
| C16 | C15 | C20 | O24 | 53.2° | 172.0° |
| C16 | C15 | C20 | C21 | 72.1° | 68.0° |
| C15 | C16 | C19 | O27 | 101.1° | 24.7° |
| C16 | C15 | C14 | H7 | 179.7° | 179.9° |
| C15 | C16 | C19 | H9 | 139.7° | 95.3° |
| C15 | C16 | C19 | H10 | 18.0° | 144.7° |
| C20 | C15 | C16 | C19 | 1.4° | 0.1° |
| C15 | C20 | C25 | O24 | 118.1° | 120.0° |
| C15 | C20 | C25 | C21 | 119.1° | 120.0° |
| C15 | C20 | O24 | C21 | 122.1° | 120.0° |
| C15 | C20 | C21 | O23 | 47.7° | 166.5° |
| C15 | C20 | C21 | O22 | 132.2° | 13.6° |
| C20 | C15 | C14 | H7 | 0.4° | 0.0° |
| C15 | C20 | O24 | H12 | 180.0° | 68.0° |
| C15 | C20 | C25 | H13 | 141.4° | 85.2° |
| C15 | C20 | C25 | H14 | 22.7° | 34.7° |
| C16 | C19 | O27 | H9 | 119.2° | 120.0° |
| C16 | C19 | O27 | H10 | 119.2° | 120.0° |
| C16 | C19 | H9 | H10 | 122.4° | 120.0° |
| C16 | C19 | O27 | H18 | 180.0° | 172.0° |
| C25 | C20 | O24 | C21 | 118.2° | 120.0° |
| C25 | C20 | C21 | O23 | 72.8° | 46.5° |
| C25 | C20 | C21 | O22 | 107.3° | 133.6° |
| C25 | C20 | O24 | H12 | 60.3° | 52.0° |
| C20 | C25 | H13 | H14 | 118.1° | 120.0° |
| C20 | C25 | C26 | H15 | 180.0° | 60.0° |
| C20 | C25 | C26 | H16 | 60.0° | 180.0° |
| C20 | C25 | C26 | H17 | 60.0° | 60.0° |
| O24 | C20 | C21 | O23 | 169.6° | 73.5° |
| O24 | C20 | C21 | O22 | 10.2° | 106.4° |
| O24 | C20 | C25 | H13 | 100.5° | 34.8° |
| O24 | C20 | C25 | H14 | 140.8° | 154.7° |
| C20 | C21 | O23 | O22 | 179.9° | 179.9° |
| C20 | C21 | O22 | H11 | 179.9° | 180.0° |
| C21 | C20 | O24 | H12 | 57.9° | 172.0° |
| C21 | C20 | C25 | H13 | 22.3° | 154.8° |
| C21 | C20 | C25 | H14 | 96.4° | 85.3° |
| O27 | C19 | H9 | H10 | 122.4° | 120.0° |
| O23 | C21 | O22 | H11 | 0.0° | 0.1° |
| H1 | C1 | C2 | H2 | 1.7° | 0.3° |
| H1 | C1 | C6 | H4 | 2.0° | 0.2° |
| H2 | C2 | C3 | H3 | 0.9° | 0.1° |
| H9 | C19 | O27 | H18 | 60.8° | 52.0° |
| H10 | C19 | O27 | H18 | 60.8° | 68.0° |
| H13 | C25 | C26 | H15 | 59.4° | 60.0° |
| H13 | C25 | C26 | H16 | 60.6° | 60.0° |
| H13 | C25 | C26 | H17 | 179.4° | 180.0° |
| H14 | C25 | C26 | H15 | 59.3° | 180.0° |
| H14 | C25 | C26 | H16 | 179.3° | 60.0° |
| H14 | C25 | C26 | H17 | 60.7° | 60.0° |
| H15 | C26 | H16 | H17 | 120.0° | 120.0° |
