4BI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.34Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.31Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.44Å | Aromatic |
| C2 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.42Å | 1.47Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.48Å | Aromatic |
| C4 | C18 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | C11 | sing | 1.51Å | 1.57Å | |
| C6 | C17 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.36Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.36Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.51Å | 1.56Å | |
| C11 | O15 | sing | 1.43Å | 1.47Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O13 | sing | 1.34Å | 1.43Å | |
| C12 | O14 | doub | 1.21Å | 1.27Å | |
| O15 | C16 | sing | 1.43Å | 1.46Å | |
| C16 | C25 | sing | 1.53Å | 1.53Å | |
| C16 | C26 | sing | 1.53Å | 1.55Å | |
| C16 | C27 | sing | 1.53Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | C19 | doub | 1.40Å | 1.44Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.44Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | CL | sing | 1.74Å | 1.71Å | |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| O13 | H221 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.4° | 121.8° |
| N1 | C2 | C3 | 122.7° | 120.0° |
| N1 | C2 | C10 | 117.6° | 121.0° |
| N1 | C6 | C5 | 122.8° | 121.8° |
| N1 | C6 | C17 | 111.9° | 119.1° |
| C3 | C2 | C10 | 119.8° | 119.0° |
| C2 | C3 | C4 | 116.9° | 118.9° |
| C2 | C3 | C7 | 117.2° | 119.7° |
| C2 | C10 | C9 | 121.9° | 119.8° |
| C2 | C10 | H10 | 119.1° | 120.2° |
| C4 | C3 | C7 | 125.9° | 121.3° |
| C3 | C4 | C5 | 120.1° | 117.8° |
| C3 | C4 | C18 | 119.6° | 121.1° |
| C3 | C7 | C8 | 122.0° | 119.6° |
| C3 | C7 | H7 | 119.0° | 120.2° |
| C5 | C4 | C18 | 120.3° | 121.1° |
| C4 | C5 | C6 | 116.1° | 119.6° |
| C4 | C5 | C11 | 120.2° | 120.3° |
| C4 | C18 | C19 | 120.8° | 120.1° |
| C4 | C18 | C23 | 120.8° | 120.1° |
| C6 | C5 | C11 | 123.6° | 120.1° |
| C5 | C6 | C17 | 125.2° | 119.1° |
| C5 | C11 | C12 | 112.8° | 109.5° |
| C5 | C11 | O15 | 114.1° | 109.5° |
| C5 | C11 | H11 | 106.1° | 109.4° |
| C6 | C17 | H17 | 109.5° | 109.6° |
| C6 | C17 | H17A | 109.4° | 109.5° |
| C6 | C17 | H17B | 109.5° | 109.5° |
| C8 | C7 | H7 | 119.0° | 120.2° |
| C7 | C8 | C9 | 119.6° | 120.8° |
| C7 | C8 | H8 | 120.2° | 119.6° |
| C9 | C8 | H8 | 120.2° | 119.6° |
| C8 | C9 | C10 | 119.6° | 121.1° |
| C8 | C9 | H9 | 120.2° | 119.5° |
| C10 | C9 | H9 | 120.2° | 119.5° |
| C9 | C10 | H10 | 119.0° | 120.1° |
| C12 | C11 | O15 | 109.9° | 109.5° |
| C12 | C11 | H11 | 106.1° | 109.5° |
| C11 | C12 | O13 | 115.0° | 120.0° |
| C11 | C12 | O14 | 117.6° | 120.0° |
| O15 | C11 | H11 | 107.2° | 109.4° |
| C11 | O15 | C16 | 122.3° | 114.0° |
| O13 | C12 | O14 | 127.5° | 120.0° |
| C12 | O13 | H221 | 109.5° | 117.0° |
| O15 | C16 | C25 | 112.6° | 109.4° |
| O15 | C16 | C26 | 112.8° | 109.5° |
| O15 | C16 | C27 | 104.7° | 109.5° |
| C25 | C16 | C26 | 109.4° | 109.5° |
| C25 | C16 | C27 | 108.6° | 109.5° |
| C16 | C25 | H25 | 109.5° | 109.5° |
| C16 | C25 | H25A | 109.5° | 109.4° |
| C16 | C25 | H25B | 109.5° | 109.5° |
| C26 | C16 | C27 | 108.6° | 109.5° |
| C16 | C26 | H26 | 109.5° | 109.5° |
| C16 | C26 | H26A | 109.5° | 109.5° |
| C16 | C26 | H26B | 109.4° | 109.5° |
| C16 | C27 | H27 | 109.5° | 109.5° |
| C16 | C27 | H27A | 109.5° | 109.5° |
| C16 | C27 | H27B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.4° |
| C19 | C18 | C23 | 118.4° | 119.8° |
| C18 | C19 | C20 | 120.7° | 119.9° |
| C18 | C19 | H19 | 119.7° | 120.1° |
| C18 | C23 | C22 | 120.7° | 119.9° |
| C18 | C23 | H23 | 119.7° | 120.1° |
| C20 | C19 | H19 | 119.7° | 120.1° |
| C19 | C20 | C21 | 119.7° | 120.1° |
| C19 | C20 | H20 | 120.1° | 119.9° |
| C21 | C20 | H20 | 120.2° | 119.9° |
| C20 | C21 | C22 | 120.8° | 120.3° |
| C20 | C21 | CL | 119.6° | 119.9° |
| C22 | C21 | CL | 119.6° | 119.8° |
| C21 | C22 | C23 | 119.7° | 120.1° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.2° | 119.9° |
| C22 | C23 | H23 | 119.6° | 120.1° |
| H25 | C25 | H25A | 109.5° | 109.4° |
| H25 | C25 | H25B | 109.4° | 109.6° |
| H25A | C25 | H25B | 109.4° | 109.4° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.4° |
| H27 | C27 | H27A | 109.4° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C10 | 179.6° | 180.0° |
| N1 | C2 | C3 | C4 | 0.3° | 0.0° |
| N1 | C2 | C3 | C7 | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.0° |
| C2 | N1 | C6 | C17 | 179.9° | 180.0° |
| N1 | C2 | C10 | C9 | 179.8° | 180.0° |
| N1 | C2 | C10 | H10 | 0.3° | 0.0° |
| C6 | N1 | C2 | C3 | 0.3° | 0.0° |
| C6 | N1 | C2 | C10 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.1° |
| N1 | C6 | C5 | C17 | 179.5° | 180.0° |
| N1 | C6 | C5 | C11 | 179.9° | 180.0° |
| N1 | C6 | C17 | H17 | 0.0° | 90.0° |
| N1 | C6 | C17 | H17A | 120.0° | 150.0° |
| N1 | C6 | C17 | H17B | 120.0° | 30.0° |
| C2 | C3 | C4 | C7 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | C18 | 180.0° | 179.9° |
| C2 | C3 | C7 | C8 | 0.3° | 0.0° |
| C2 | C3 | C7 | H7 | 179.7° | 180.0° |
| C3 | C2 | C10 | C9 | 0.1° | 0.0° |
| C3 | C2 | C10 | H10 | 179.9° | 180.0° |
| C10 | C2 | C3 | C4 | 180.0° | 180.0° |
| C10 | C2 | C3 | C7 | 0.3° | 0.1° |
| C2 | C10 | C9 | C8 | 0.0° | 0.0° |
| C2 | C10 | C9 | H10 | 180.0° | 180.0° |
| C2 | C10 | C9 | H9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C18 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C3 | C4 | C5 | C11 | 179.8° | 180.0° |
| C4 | C3 | C7 | C8 | 180.0° | 179.9° |
| C4 | C3 | C7 | H7 | 0.0° | 0.1° |
| C3 | C4 | C18 | C19 | 84.2° | 65.0° |
| C3 | C4 | C18 | C23 | 96.0° | 115.3° |
| C7 | C3 | C4 | C5 | 179.8° | 180.0° |
| C7 | C3 | C4 | C18 | 0.3° | 0.0° |
| C3 | C7 | C8 | H7 | 180.0° | 180.0° |
| C3 | C7 | C8 | C9 | 0.1° | 0.0° |
| C3 | C7 | C8 | H8 | 179.9° | 180.0° |
| C4 | C5 | C6 | C11 | 179.7° | 179.9° |
| C4 | C5 | C6 | C17 | 179.9° | 179.9° |
| C4 | C5 | C11 | C12 | 102.9° | 105.0° |
| C4 | C5 | C11 | O15 | 130.6° | 134.9° |
| C4 | C5 | C11 | H11 | 12.8° | 15.0° |
| C5 | C4 | C18 | C19 | 95.4° | 115.0° |
| C5 | C4 | C18 | C23 | 84.5° | 64.8° |
| C18 | C4 | C5 | C6 | 180.0° | 179.9° |
| C18 | C4 | C5 | C11 | 0.3° | 0.0° |
| C4 | C18 | C19 | C23 | 179.9° | 179.7° |
| C4 | C18 | C19 | C20 | 179.8° | 180.0° |
| C4 | C18 | C19 | H19 | 0.2° | 0.1° |
| C4 | C18 | C23 | C22 | 179.8° | 179.7° |
| C4 | C18 | C23 | H23 | 0.2° | 0.0° |
| C6 | C5 | C11 | C12 | 76.7° | 75.1° |
| C6 | C5 | C11 | O15 | 49.7° | 45.0° |
| C6 | C5 | C11 | H11 | 167.5° | 164.9° |
| C5 | C6 | C17 | H17 | 179.5° | 90.0° |
| C5 | C6 | C17 | H17A | 59.5° | 30.0° |
| C5 | C6 | C17 | H17B | 60.5° | 150.0° |
| C11 | C5 | C6 | C17 | 0.4° | 0.0° |
| C5 | C11 | C12 | O15 | 128.7° | 120.1° |
| C5 | C11 | C12 | H11 | 115.8° | 119.9° |
| C5 | C11 | O15 | H11 | 117.1° | 119.9° |
| C5 | C11 | C12 | O13 | 149.4° | 65.0° |
| C5 | C11 | C12 | O14 | 30.8° | 115.1° |
| C5 | C11 | O15 | C16 | 86.4° | 150.0° |
| C6 | C17 | H17 | H17A | 120.0° | 120.0° |
| C6 | C17 | H17 | H17B | 120.0° | 120.0° |
| C6 | C17 | H17A | H17B | 120.0° | 120.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| H7 | C7 | C8 | C9 | 179.9° | 179.9° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| H8 | C8 | C9 | C10 | 180.0° | 180.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| C12 | C11 | O15 | H11 | 114.9° | 120.0° |
| C11 | C12 | O13 | O14 | 179.8° | 180.0° |
| C12 | C11 | O15 | C16 | 145.7° | 90.0° |
| C11 | C12 | O13 | H221 | 179.8° | 180.0° |
| O15 | C11 | C12 | O13 | 20.7° | 175.0° |
| O15 | C11 | C12 | O14 | 159.5° | 5.0° |
| C11 | O15 | C16 | C25 | 78.7° | 60.0° |
| C11 | O15 | C16 | C26 | 45.7° | 180.0° |
| C11 | O15 | C16 | C27 | 163.6° | 60.0° |
| H11 | C11 | C12 | O13 | 94.9° | 55.0° |
| H11 | C11 | C12 | O14 | 84.9° | 125.0° |
| H11 | C11 | O15 | C16 | 30.8° | 30.0° |
| O14 | C12 | O13 | H221 | 0.0° | 0.0° |
| O15 | C16 | C25 | C26 | 126.2° | 120.0° |
| O15 | C16 | C25 | C27 | 115.5° | 120.0° |
| O15 | C16 | C26 | C27 | 115.6° | 120.0° |
| O15 | C16 | C25 | H25 | 180.0° | 60.1° |
| O15 | C16 | C25 | H25A | 60.0° | 180.0° |
| O15 | C16 | C25 | H25B | 60.0° | 60.0° |
| O15 | C16 | C26 | H26 | 180.0° | 60.0° |
| O15 | C16 | C26 | H26A | 60.0° | 180.0° |
| O15 | C16 | C26 | H26B | 60.0° | 60.0° |
| O15 | C16 | C27 | H27 | 180.0° | 60.0° |
| O15 | C16 | C27 | H27A | 60.0° | 180.0° |
| O15 | C16 | C27 | H27B | 60.0° | 60.0° |
| C25 | C16 | C26 | C27 | 118.3° | 120.0° |
| C16 | C25 | H25 | H25A | 120.1° | 119.9° |
| C16 | C25 | H25 | H25B | 120.0° | 120.1° |
| C16 | C25 | H25A | H25B | 120.0° | 120.0° |
| C25 | C16 | C26 | H26 | 53.9° | 180.0° |
| C25 | C16 | C26 | H26A | 66.1° | 60.0° |
| C25 | C16 | C26 | H26B | 173.9° | 60.0° |
| C25 | C16 | C27 | H27 | 59.6° | 60.0° |
| C25 | C16 | C27 | H27A | 179.6° | 60.0° |
| C25 | C16 | C27 | H27B | 60.4° | 180.0° |
| C26 | C16 | C25 | H25 | 53.7° | 60.0° |
| C26 | C16 | C25 | H25A | 173.8° | 60.0° |
| C26 | C16 | C25 | H25B | 66.2° | 179.9° |
| C16 | C26 | H26 | H26A | 120.0° | 120.1° |
| C16 | C26 | H26 | H26B | 120.0° | 120.0° |
| C16 | C26 | H26A | H26B | 120.0° | 120.0° |
| C26 | C16 | C27 | H27 | 59.2° | 180.0° |
| C26 | C16 | C27 | H27A | 60.8° | 60.0° |
| C26 | C16 | C27 | H27B | 179.2° | 60.0° |
| C27 | C16 | C25 | H25 | 64.5° | 180.0° |
| C27 | C16 | C25 | H25A | 55.5° | 60.0° |
| C27 | C16 | C25 | H25B | 175.5° | 59.9° |
| C27 | C16 | C26 | H26 | 64.4° | 60.0° |
| C27 | C16 | C26 | H26A | 175.6° | 60.0° |
| C27 | C16 | C26 | H26B | 55.6° | 180.0° |
| C16 | C27 | H27 | H27A | 120.0° | 120.0° |
| C16 | C27 | H27 | H27B | 120.1° | 120.0° |
| C16 | C27 | H27A | H27B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 119.9° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C19 | C18 | C23 | C22 | 0.1° | 0.6° |
| C19 | C18 | C23 | H23 | 179.9° | 179.7° |
| C23 | C18 | C19 | C20 | 0.1° | 0.3° |
| C23 | C18 | C19 | H19 | 179.9° | 179.8° |
| C18 | C23 | C22 | C21 | 0.0° | 0.6° |
| C18 | C23 | C22 | H23 | 180.0° | 179.7° |
| C18 | C23 | C22 | H22 | 180.0° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C19 | C20 | C21 | CL | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 180.0° | 179.9° |
| H19 | C19 | C20 | H20 | 0.0° | 0.1° |
| C20 | C21 | C22 | CL | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.3° |
| C20 | C21 | C22 | H22 | 180.0° | 179.9° |
| H20 | C20 | C21 | C22 | 179.9° | 179.9° |
| H20 | C20 | C21 | CL | 0.0° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C21 | C22 | C23 | H23 | 180.0° | 179.7° |
| CL | C21 | C22 | C23 | 180.0° | 179.8° |
| CL | C21 | C22 | H22 | 0.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| H25 | C25 | H25A | H25B | 119.9° | 120.1° |
| H26 | C26 | H26A | H26B | 120.0° | 119.9° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
