A1IJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C27 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C28 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | F31 | sing | 1.40Å | 1.34Å | |
| C28 | F29 | sing | 1.40Å | 1.34Å | |
| C28 | F30 | sing | 1.40Å | 1.36Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.49Å | |
| N8 | C7 | sing | 1.46Å | 1.48Å | |
| N8 | C21 | sing | 1.34Å | 1.40Å | |
| N8 | C9 | sing | 1.35Å | 1.39Å | |
| C21 | O22 | doub | 1.22Å | 1.21Å | |
| C21 | N12 | sing | 1.34Å | 1.40Å | |
| C9 | O26 | doub | 1.22Å | 1.24Å | |
| C9 | C10 | sing | 1.47Å | 1.38Å | |
| C10 | C23 | sing | 1.47Å | 1.56Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | |
| C23 | O24 | doub | 1.22Å | 1.26Å | |
| C23 | O25 | sing | 1.35Å | 1.29Å | |
| N12 | C11 | sing | 1.36Å | 1.37Å | |
| N12 | C13 | sing | 1.40Å | 1.39Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | O19 | sing | 1.36Å | 1.36Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| O19 | C20 | sing | 1.43Å | 1.46Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| O25 | H14 | sing | 0.97Å | 0.95Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C4 | C3 | 119.5° | 120.0° |
| C27 | C4 | C5 | 122.7° | 120.0° |
| C4 | C27 | H9 | 109.5° | 109.5° |
| C4 | C27 | H10 | 109.5° | 109.5° |
| C4 | C27 | H11 | 109.5° | 109.5° |
| C3 | C4 | C5 | 117.8° | 120.0° |
| C4 | C3 | C28 | 117.2° | 120.0° |
| C4 | C3 | C2 | 121.1° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | C7 | 122.9° | 120.0° |
| C28 | C3 | C2 | 121.7° | 120.0° |
| C3 | C28 | F31 | 102.1° | 109.5° |
| C3 | C28 | F29 | 109.8° | 109.5° |
| C3 | C28 | F30 | 113.4° | 109.5° |
| C3 | C2 | C1 | 121.4° | 120.0° |
| C3 | C2 | H12 | 119.3° | 120.0° |
| F31 | C28 | F29 | 112.9° | 109.5° |
| F31 | C28 | F30 | 109.0° | 109.5° |
| F29 | C28 | F30 | 109.5° | 109.4° |
| C2 | C1 | C6 | 117.3° | 120.0° |
| C1 | C2 | H12 | 119.3° | 120.0° |
| C2 | C1 | H13 | 121.4° | 120.0° |
| C1 | C6 | C5 | 121.4° | 120.0° |
| C1 | C6 | H1 | 119.3° | 120.0° |
| C6 | C1 | H13 | 121.4° | 120.0° |
| C6 | C5 | C7 | 116.1° | 120.0° |
| C5 | C6 | H1 | 119.3° | 120.0° |
| C5 | C7 | N8 | 116.4° | 109.5° |
| C5 | C7 | H2 | 107.7° | 109.5° |
| C5 | C7 | H3 | 107.7° | 109.5° |
| C7 | N8 | C21 | 123.8° | 119.8° |
| C7 | N8 | C9 | 116.8° | 119.7° |
| N8 | C7 | H2 | 107.7° | 109.4° |
| N8 | C7 | H3 | 107.7° | 109.5° |
| C21 | N8 | C9 | 119.3° | 120.4° |
| N8 | C21 | O22 | 117.3° | 118.9° |
| N8 | C21 | N12 | 119.8° | 122.2° |
| N8 | C9 | O26 | 116.4° | 120.8° |
| N8 | C9 | C10 | 120.0° | 118.5° |
| O22 | C21 | N12 | 122.9° | 118.9° |
| C21 | N12 | C11 | 120.1° | 121.5° |
| C21 | N12 | C13 | 122.9° | 119.2° |
| O26 | C9 | C10 | 123.6° | 120.7° |
| C9 | C10 | C23 | 122.7° | 121.0° |
| C9 | C10 | C11 | 120.6° | 118.1° |
| C23 | C10 | C11 | 116.6° | 121.0° |
| C10 | C23 | O24 | 114.6° | 120.0° |
| C10 | C23 | O25 | 118.7° | 120.0° |
| C10 | C11 | N12 | 120.2° | 119.3° |
| C10 | C11 | H15 | 119.9° | 120.4° |
| O24 | C23 | O25 | 125.8° | 120.0° |
| C23 | O25 | H14 | 109.5° | 117.0° |
| C11 | N12 | C13 | 116.8° | 119.3° |
| N12 | C11 | H15 | 119.9° | 120.3° |
| N12 | C13 | C14 | 123.3° | 120.0° |
| N12 | C13 | C18 | 115.3° | 120.0° |
| C14 | C13 | C18 | 121.4° | 120.0° |
| C13 | C14 | C15 | 118.5° | 120.0° |
| C13 | C14 | H16 | 120.7° | 120.0° |
| C13 | C18 | C17 | 120.5° | 120.0° |
| C13 | C18 | H17 | 119.8° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H4 | 120.1° | 120.0° |
| C15 | C14 | H16 | 120.8° | 120.0° |
| C15 | C16 | O19 | 120.6° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.0° |
| C16 | C15 | H4 | 120.1° | 120.0° |
| O19 | C16 | C17 | 118.3° | 120.0° |
| C16 | O19 | C20 | 109.2° | 117.0° |
| C16 | C17 | C18 | 118.7° | 120.0° |
| C16 | C17 | H5 | 120.6° | 120.0° |
| O19 | C20 | H6 | 109.5° | 109.5° |
| O19 | C20 | H7 | 109.4° | 109.5° |
| O19 | C20 | H8 | 109.5° | 109.5° |
| C18 | C17 | H5 | 120.7° | 120.0° |
| C17 | C18 | H17 | 119.7° | 120.0° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H6 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.4° | 109.5° |
| H9 | C27 | H10 | 109.5° | 109.4° |
| H9 | C27 | H11 | 109.5° | 109.4° |
| H10 | C27 | H11 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C4 | C3 | C5 | 179.2° | 179.7° |
| C27 | C4 | C3 | C28 | 0.9° | 0.0° |
| C27 | C4 | C3 | C2 | 179.2° | 180.0° |
| C27 | C4 | C5 | C6 | 178.6° | 180.0° |
| C27 | C4 | C5 | C7 | 1.6° | 0.0° |
| C4 | C27 | H9 | H10 | 120.0° | 120.0° |
| C4 | C27 | H9 | H11 | 120.0° | 120.0° |
| C4 | C27 | H10 | H11 | 120.0° | 120.0° |
| C4 | C3 | C28 | C2 | 178.3° | 179.9° |
| C4 | C3 | C28 | F31 | 57.5° | 180.0° |
| C4 | C3 | C28 | F29 | 177.5° | 60.0° |
| C4 | C3 | C28 | F30 | 59.6° | 59.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C5 | C7 | 179.3° | 179.8° |
| C3 | C4 | C27 | H9 | 89.6° | 85.6° |
| C3 | C4 | C27 | H10 | 150.4° | 154.5° |
| C3 | C4 | C27 | H11 | 30.4° | 34.4° |
| C4 | C3 | C2 | H12 | 179.8° | 180.0° |
| C5 | C4 | C3 | C28 | 178.3° | 179.7° |
| C5 | C4 | C3 | C2 | 0.0° | 0.2° |
| C4 | C5 | C6 | C1 | 1.4° | 0.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C7 | N8 | 127.5° | 177.9° |
| C4 | C5 | C6 | H1 | 178.6° | 180.0° |
| C4 | C5 | C7 | H2 | 111.4° | 58.0° |
| C4 | C5 | C7 | H3 | 6.5° | 62.0° |
| C5 | C4 | C27 | H9 | 89.5° | 94.7° |
| C5 | C4 | C27 | H10 | 30.5° | 25.3° |
| C5 | C4 | C27 | H11 | 150.4° | 145.4° |
| C3 | C28 | F31 | F29 | 117.9° | 120.0° |
| C3 | C28 | F31 | F30 | 120.2° | 120.1° |
| C3 | C28 | F29 | F30 | 125.1° | 120.0° |
| C28 | C3 | C2 | C1 | 178.4° | 180.0° |
| C28 | C3 | C2 | H12 | 1.6° | 0.1° |
| C2 | C3 | C28 | F31 | 120.8° | 0.1° |
| C2 | C3 | C28 | F29 | 0.8° | 120.0° |
| C2 | C3 | C28 | F30 | 122.1° | 120.0° |
| C3 | C2 | C1 | H12 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.0° | 0.4° |
| C3 | C2 | C1 | H13 | 179.0° | 180.0° |
| F31 | C28 | F29 | F30 | 121.6° | 119.9° |
| C2 | C1 | C6 | H13 | 180.0° | 179.6° |
| C2 | C1 | C6 | C5 | 1.5° | 0.3° |
| C2 | C1 | C6 | H1 | 178.5° | 179.7° |
| C1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 178.5° | 180.0° |
| C6 | C1 | C2 | H12 | 179.1° | 179.7° |
| C6 | C5 | C7 | N8 | 52.6° | 2.1° |
| C6 | C5 | C7 | H2 | 68.4° | 122.0° |
| C6 | C5 | C7 | H3 | 173.6° | 118.0° |
| C5 | C6 | C1 | H13 | 178.4° | 179.9° |
| C5 | C7 | N8 | H2 | 121.0° | 120.0° |
| C5 | C7 | N8 | H3 | 121.0° | 120.0° |
| C5 | C7 | N8 | C21 | 67.9° | 89.7° |
| C5 | C7 | N8 | C9 | 115.3° | 90.2° |
| C7 | C5 | C6 | H1 | 1.5° | 0.0° |
| C5 | C7 | H2 | H3 | 116.8° | 120.0° |
| C7 | N8 | C21 | C9 | 176.7° | 180.0° |
| C7 | N8 | C21 | O22 | 4.5° | 0.0° |
| C7 | N8 | C21 | N12 | 176.4° | 179.7° |
| C7 | N8 | C9 | O26 | 1.8° | 0.1° |
| C7 | N8 | C9 | C10 | 177.3° | 180.0° |
| N8 | C7 | H2 | H3 | 116.9° | 120.0° |
| N8 | C21 | O22 | N12 | 179.1° | 179.7° |
| C21 | N8 | C9 | O26 | 178.7° | 180.0° |
| C21 | N8 | C9 | C10 | 0.3° | 0.0° |
| N8 | C21 | N12 | C11 | 1.1° | 0.3° |
| N8 | C21 | N12 | C13 | 176.2° | 179.7° |
| C21 | N8 | C7 | H2 | 171.1° | 30.2° |
| C21 | N8 | C7 | H3 | 53.1° | 150.2° |
| C9 | N8 | C21 | O22 | 178.8° | 180.0° |
| C9 | N8 | C21 | N12 | 0.3° | 0.3° |
| N8 | C9 | O26 | C10 | 179.0° | 179.9° |
| N8 | C9 | C10 | C23 | 176.5° | 180.0° |
| N8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C9 | N8 | C7 | H2 | 5.7° | 149.8° |
| C9 | N8 | C7 | H3 | 123.7° | 29.8° |
| O22 | C21 | N12 | C11 | 178.0° | 180.0° |
| O22 | C21 | N12 | C13 | 2.9° | 0.0° |
| C21 | N12 | C11 | C10 | 1.1° | 0.0° |
| C21 | N12 | C11 | C13 | 175.4° | 180.0° |
| C21 | N12 | C13 | C14 | 73.2° | 111.3° |
| C21 | N12 | C13 | C18 | 105.5° | 69.0° |
| C21 | N12 | C11 | H15 | 178.9° | 180.0° |
| O26 | C9 | C10 | C23 | 2.5° | 0.0° |
| O26 | C9 | C10 | C11 | 178.7° | 179.8° |
| C9 | C10 | C23 | C11 | 176.3° | 179.7° |
| C9 | C10 | C23 | O24 | 173.2° | 179.7° |
| C9 | C10 | C23 | O25 | 17.0° | 0.3° |
| C9 | C10 | C11 | N12 | 0.4° | 0.3° |
| C9 | C10 | C11 | H15 | 179.6° | 179.7° |
| C10 | C23 | O24 | O25 | 168.9° | 179.9° |
| C23 | C10 | C11 | N12 | 176.0° | 180.0° |
| C10 | C23 | O25 | H14 | 168.5° | 180.0° |
| C23 | C10 | C11 | H15 | 4.0° | 0.0° |
| C11 | C10 | C23 | O24 | 10.5° | 0.0° |
| C11 | C10 | C23 | O25 | 159.3° | 180.0° |
| C10 | C11 | N12 | H15 | 180.0° | 180.0° |
| C10 | C11 | N12 | C13 | 176.6° | 180.0° |
| O24 | C23 | O25 | H14 | 0.0° | 0.1° |
| C11 | N12 | C13 | C14 | 111.5° | 68.6° |
| C11 | N12 | C13 | C18 | 69.8° | 111.0° |
| N12 | C13 | C14 | C18 | 178.6° | 179.6° |
| N12 | C13 | C14 | C15 | 179.7° | 179.9° |
| N12 | C13 | C18 | C17 | 179.3° | 180.0° |
| C13 | N12 | C11 | H15 | 3.5° | 0.0° |
| N12 | C13 | C14 | H16 | 0.2° | 0.1° |
| N12 | C13 | C18 | H17 | 0.7° | 0.0° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.4° | 0.0° |
| C14 | C13 | C18 | C17 | 0.6° | 0.3° |
| C13 | C14 | C15 | H4 | 178.6° | 180.0° |
| C14 | C13 | C18 | H17 | 179.4° | 179.7° |
| C18 | C13 | C14 | C15 | 1.2° | 0.3° |
| C13 | C18 | C17 | C16 | 0.2° | 0.0° |
| C13 | C18 | C17 | H17 | 180.0° | 180.0° |
| C13 | C18 | C17 | H5 | 179.8° | 180.0° |
| C18 | C13 | C14 | H16 | 178.8° | 179.7° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C14 | C15 | C16 | O19 | 178.7° | 179.9° |
| C14 | C15 | C16 | C17 | 1.0° | 0.3° |
| C15 | C16 | O19 | C17 | 179.7° | 179.7° |
| C15 | C16 | O19 | C20 | 23.6° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.3° |
| C15 | C16 | C17 | H5 | 179.6° | 179.7° |
| C16 | C15 | C14 | H16 | 178.6° | 180.0° |
| O19 | C16 | C17 | C18 | 179.3° | 180.0° |
| O19 | C16 | C15 | H4 | 1.3° | 0.0° |
| O19 | C16 | C17 | H5 | 0.7° | 0.1° |
| C16 | O19 | C20 | H6 | 180.0° | 180.0° |
| C16 | O19 | C20 | H7 | 60.0° | 60.0° |
| C16 | O19 | C20 | H8 | 60.0° | 60.0° |
| C17 | C16 | O19 | C20 | 156.2° | 0.3° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C17 | C16 | C15 | H4 | 179.0° | 179.7° |
| C16 | C17 | C18 | H17 | 179.8° | 180.0° |
| O19 | C20 | H6 | H7 | 120.0° | 120.0° |
| O19 | C20 | H6 | H8 | 120.0° | 120.0° |
| O19 | C20 | H7 | H8 | 120.0° | 120.0° |
| H1 | C6 | C1 | H13 | 1.5° | 0.1° |
| H4 | C15 | C14 | H16 | 1.4° | 0.0° |
| H5 | C17 | C18 | H17 | 0.2° | 0.0° |
| H6 | C20 | H7 | H8 | 120.0° | 120.0° |
| H9 | C27 | H10 | H11 | 120.0° | 120.0° |
| H12 | C2 | C1 | H13 | 1.0° | 0.1° |
