1B7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C6 | sing | 1.74Å | 1.78Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O17 | C15 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.45Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.48Å | |
| N13 | C10 | sing | 1.38Å | 1.34Å | |
| N13 | C14 | sing | 1.46Å | 1.46Å | |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| C15 | O16 | sing | 1.34Å | 1.25Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C10 | N9 | doub | 1.30Å | 1.29Å | |
| C14 | C18 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.33Å | 1.39Å | Aromatic |
| C20 | S21 | sing | 1.76Å | 1.71Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C19 | C23 | sing | 1.38Å | 1.50Å | Aromatic |
| N9 | C8 | sing | 1.46Å | 1.47Å | |
| C8 | C12 | sing | 1.53Å | 1.56Å | |
| C8 | C11 | sing | 1.53Å | 1.53Å | |
| S21 | C22 | sing | 1.76Å | 1.71Å | Aromatic |
| C23 | C22 | doub | 1.33Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| O16 | H17 | sing | 0.97Å | 0.95Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C5 | 119.9° | 119.8° |
| CL1 | C6 | C1 | 116.5° | 119.8° |
| C6 | C5 | C4 | 119.0° | 120.2° |
| C5 | C6 | C1 | 123.6° | 120.4° |
| C6 | C5 | H3 | 120.5° | 119.9° |
| C5 | C4 | C3 | 118.8° | 119.6° |
| C5 | C4 | H2 | 120.6° | 120.2° |
| C4 | C5 | H3 | 120.5° | 119.9° |
| C6 | C1 | C2 | 118.1° | 119.9° |
| C6 | C1 | H1 | 120.9° | 120.1° |
| C4 | C3 | C2 | 121.5° | 120.0° |
| C4 | C3 | C10 | 122.4° | 121.4° |
| C3 | C4 | H2 | 120.6° | 120.2° |
| O17 | C15 | O16 | 120.1° | 120.0° |
| O17 | C15 | C14 | 120.2° | 120.0° |
| C1 | C2 | C3 | 118.8° | 120.0° |
| C1 | C2 | C7 | 122.7° | 121.2° |
| C2 | C1 | H1 | 120.9° | 120.1° |
| C2 | C3 | C10 | 116.0° | 118.6° |
| C3 | C2 | C7 | 118.4° | 118.8° |
| C3 | C10 | N13 | 115.1° | 120.2° |
| C3 | C10 | N9 | 118.9° | 119.6° |
| C10 | N13 | C14 | 122.8° | 120.0° |
| N13 | C10 | N9 | 126.0° | 120.2° |
| C10 | N13 | H15 | 118.6° | 120.0° |
| N13 | C14 | C15 | 107.5° | 109.5° |
| N13 | C14 | C18 | 112.1° | 109.5° |
| C14 | N13 | H15 | 118.6° | 120.0° |
| N13 | C14 | H16 | 110.0° | 109.5° |
| C2 | C7 | C8 | 108.2° | 109.6° |
| C2 | C7 | H4 | 109.8° | 109.5° |
| C2 | C7 | H5 | 109.8° | 109.5° |
| O16 | C15 | C14 | 119.5° | 120.0° |
| C15 | O16 | H17 | 109.5° | 117.0° |
| C15 | C14 | C18 | 109.1° | 109.5° |
| C15 | C14 | H16 | 109.4° | 109.5° |
| C10 | N9 | C8 | 124.1° | 122.0° |
| C14 | C18 | C19 | 109.1° | 109.5° |
| C14 | C18 | H12 | 109.5° | 109.5° |
| C14 | C18 | H13 | 109.5° | 109.5° |
| C18 | C14 | H16 | 108.7° | 109.4° |
| C18 | C19 | C20 | 121.5° | 122.5° |
| C18 | C19 | C23 | 122.9° | 122.6° |
| C19 | C18 | H12 | 109.6° | 109.5° |
| C19 | C18 | H13 | 109.5° | 109.5° |
| C19 | C20 | S21 | 102.6° | 109.6° |
| C20 | C19 | C23 | 115.6° | 114.9° |
| C19 | C20 | H14 | 128.7° | 125.2° |
| C20 | S21 | C22 | 104.7° | 91.0° |
| S21 | C20 | H14 | 128.7° | 125.2° |
| C7 | C8 | N9 | 107.4° | 111.2° |
| C7 | C8 | C12 | 110.4° | 109.1° |
| C7 | C8 | C11 | 107.3° | 109.2° |
| C8 | C7 | H4 | 109.8° | 109.4° |
| C8 | C7 | H5 | 109.8° | 109.4° |
| C19 | C23 | C22 | 115.4° | 115.0° |
| C19 | C23 | C24 | 117.3° | 122.5° |
| N9 | C8 | C12 | 112.4° | 109.1° |
| N9 | C8 | C11 | 111.1° | 109.1° |
| C12 | C8 | C11 | 108.1° | 109.1° |
| C8 | C12 | H9 | 109.5° | 109.5° |
| C8 | C12 | H10 | 109.5° | 109.5° |
| C8 | C12 | H11 | 109.5° | 109.5° |
| C8 | C11 | H6 | 109.5° | 109.4° |
| C8 | C11 | H7 | 109.5° | 109.5° |
| C8 | C11 | H8 | 109.5° | 109.5° |
| S21 | C22 | C23 | 101.6° | 109.6° |
| S21 | C22 | H18 | 129.2° | 125.2° |
| C22 | C23 | C24 | 127.2° | 122.5° |
| C23 | C22 | H18 | 129.2° | 125.2° |
| C23 | C24 | C26 | 119.1° | 109.5° |
| C23 | C24 | H19 | 107.0° | 109.5° |
| C23 | C24 | H20 | 107.0° | 109.5° |
| C24 | C26 | C27 | 110.8° | 109.5° |
| C26 | C24 | H19 | 107.0° | 109.4° |
| C26 | C24 | H20 | 107.0° | 109.5° |
| C24 | C26 | H21 | 109.1° | 109.5° |
| C24 | C26 | H22 | 109.1° | 109.5° |
| C27 | C26 | H21 | 109.1° | 109.4° |
| C27 | C26 | H22 | 109.1° | 109.4° |
| C26 | C27 | H23 | 109.5° | 109.5° |
| C26 | C27 | H24 | 109.5° | 109.4° |
| C26 | C27 | H25 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.4° | 109.5° |
| H9 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.4° |
| H19 | C24 | H20 | 109.5° | 109.5° |
| H21 | C26 | H22 | 109.5° | 109.4° |
| H23 | C27 | H24 | 109.5° | 109.5° |
| H23 | C27 | H25 | 109.5° | 109.5° |
| H24 | C27 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C5 | C1 | 179.1° | 180.0° |
| CL1 | C6 | C5 | C4 | 178.4° | 179.5° |
| CL1 | C6 | C1 | C2 | 179.8° | 180.0° |
| CL1 | C6 | C1 | H1 | 0.2° | 0.2° |
| CL1 | C6 | C5 | H3 | 1.6° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.6° |
| C6 | C5 | C4 | C3 | 2.5° | 0.7° |
| C5 | C6 | C1 | C2 | 0.7° | 0.0° |
| C5 | C6 | C1 | H1 | 179.3° | 179.8° |
| C6 | C5 | C4 | H2 | 177.5° | 179.8° |
| C4 | C5 | C6 | C1 | 2.5° | 0.5° |
| C5 | C4 | C3 | H2 | 180.0° | 179.4° |
| C5 | C4 | C3 | C2 | 1.0° | 0.5° |
| C5 | C4 | C3 | C10 | 179.3° | 179.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 1.0° | 0.2° |
| C6 | C1 | C2 | C7 | 177.3° | 179.8° |
| C1 | C6 | C5 | H3 | 177.5° | 179.9° |
| C4 | C3 | C2 | C1 | 0.8° | 0.1° |
| C4 | C3 | C2 | C10 | 179.8° | 180.0° |
| C4 | C3 | C10 | N13 | 25.8° | 18.6° |
| C4 | C3 | C2 | C7 | 177.3° | 179.9° |
| C4 | C3 | C10 | N9 | 154.2° | 161.3° |
| C3 | C4 | C5 | H3 | 177.5° | 179.7° |
| O17 | C15 | C14 | N13 | 8.2° | 0.0° |
| O17 | C15 | O16 | C14 | 175.3° | 180.0° |
| O17 | C15 | C14 | C18 | 113.6° | 120.0° |
| O17 | C15 | C14 | H16 | 127.6° | 120.0° |
| O17 | C15 | O16 | H17 | 0.0° | 0.0° |
| C1 | C2 | C3 | C7 | 176.5° | 180.0° |
| C1 | C2 | C3 | C10 | 179.0° | 179.9° |
| C1 | C2 | C7 | C8 | 138.7° | 146.5° |
| C1 | C2 | C7 | H4 | 101.5° | 26.5° |
| C1 | C2 | C7 | H5 | 18.9° | 93.5° |
| C2 | C3 | C10 | N13 | 154.4° | 161.4° |
| C2 | C3 | C10 | N9 | 25.6° | 18.6° |
| C3 | C2 | C7 | C8 | 37.6° | 33.5° |
| C3 | C2 | C1 | H1 | 179.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.1° | 180.0° |
| C3 | C2 | C7 | H4 | 82.1° | 153.6° |
| C3 | C2 | C7 | H5 | 157.5° | 86.5° |
| C3 | C10 | N13 | N9 | 180.0° | 180.0° |
| C3 | C10 | N13 | C14 | 163.7° | 180.0° |
| C10 | C3 | C2 | C7 | 2.5° | 0.0° |
| C3 | C10 | N9 | C8 | 3.0° | 1.2° |
| C10 | C3 | C4 | H2 | 0.7° | 0.1° |
| C3 | C10 | N13 | H15 | 16.3° | 0.1° |
| C10 | N13 | C14 | H15 | 180.0° | 179.9° |
| C10 | N13 | C14 | C15 | 137.6° | 87.8° |
| C10 | N13 | C14 | C18 | 102.5° | 152.2° |
| N13 | C10 | N9 | C8 | 176.9° | 178.7° |
| C10 | N13 | C14 | H16 | 18.6° | 32.2° |
| N13 | C14 | C15 | O16 | 176.5° | 180.0° |
| N13 | C14 | C15 | C18 | 121.7° | 120.0° |
| N13 | C14 | C15 | H16 | 119.4° | 120.0° |
| C14 | N13 | C10 | N9 | 16.3° | 0.0° |
| N13 | C14 | C18 | H16 | 121.8° | 120.0° |
| N13 | C14 | C18 | C19 | 62.9° | 65.9° |
| N13 | C14 | C18 | H12 | 57.1° | 174.1° |
| N13 | C14 | C18 | H13 | 177.2° | 54.2° |
| C2 | C7 | C8 | H4 | 119.8° | 120.1° |
| C2 | C7 | C8 | H5 | 119.8° | 120.0° |
| C2 | C7 | C8 | N9 | 55.6° | 50.2° |
| C2 | C7 | C8 | C12 | 67.3° | 70.2° |
| C2 | C7 | C8 | C11 | 175.1° | 170.6° |
| C7 | C2 | C1 | H1 | 2.7° | 0.0° |
| C2 | C7 | H4 | H5 | 120.6° | 120.0° |
| O16 | C15 | C14 | C18 | 61.7° | 60.0° |
| O16 | C15 | C14 | H16 | 57.1° | 60.0° |
| C15 | C14 | C18 | H16 | 119.3° | 120.0° |
| C15 | C14 | C18 | C19 | 178.2° | 174.1° |
| C15 | C14 | C18 | H12 | 61.8° | 54.1° |
| C15 | C14 | C18 | H13 | 58.3° | 65.9° |
| C15 | C14 | N13 | H15 | 42.4° | 92.1° |
| C14 | C15 | O16 | H17 | 175.3° | 180.0° |
| C10 | N9 | C8 | C7 | 38.8° | 36.5° |
| C10 | N9 | C8 | C12 | 82.9° | 84.0° |
| C10 | N9 | C8 | C11 | 155.8° | 156.9° |
| N9 | C10 | N13 | H15 | 163.7° | 180.0° |
| C14 | C18 | C19 | H12 | 119.9° | 120.0° |
| C14 | C18 | C19 | H13 | 119.9° | 120.0° |
| C14 | C18 | C19 | C20 | 91.4° | 5.6° |
| C14 | C18 | C19 | C23 | 85.9° | 174.1° |
| C14 | C18 | H12 | H13 | 120.1° | 120.0° |
| C18 | C14 | N13 | H15 | 77.5° | 27.9° |
| C18 | C19 | C20 | C23 | 177.6° | 179.7° |
| C18 | C19 | C20 | S21 | 178.8° | 180.0° |
| C18 | C19 | C23 | C22 | 177.9° | 180.0° |
| C18 | C19 | C23 | C24 | 1.6° | 0.0° |
| C19 | C18 | H12 | H13 | 120.2° | 120.0° |
| C18 | C19 | C20 | H14 | 1.2° | 0.1° |
| C19 | C18 | C14 | H16 | 58.9° | 54.1° |
| C19 | C20 | S21 | H14 | 180.0° | 179.9° |
| C19 | C20 | S21 | C22 | 1.5° | 0.1° |
| C20 | C19 | C23 | C22 | 0.4° | 0.2° |
| C20 | C19 | C23 | C24 | 179.1° | 179.7° |
| C20 | C19 | C18 | H12 | 28.5° | 114.4° |
| C20 | C19 | C18 | H13 | 148.6° | 125.7° |
| S21 | C20 | C19 | C23 | 1.2° | 0.2° |
| C20 | S21 | C22 | C23 | 1.3° | 0.0° |
| C20 | S21 | C22 | H18 | 178.7° | 179.8° |
| C7 | C8 | N9 | C12 | 121.6° | 120.4° |
| C7 | C8 | N9 | C11 | 117.0° | 120.5° |
| C7 | C8 | C12 | C11 | 117.1° | 119.2° |
| C8 | C7 | H4 | H5 | 120.6° | 119.9° |
| C7 | C8 | C11 | H6 | 180.0° | 60.0° |
| C7 | C8 | C11 | H7 | 60.0° | 180.0° |
| C7 | C8 | C11 | H8 | 60.0° | 59.9° |
| C7 | C8 | C12 | H9 | 180.0° | 59.9° |
| C7 | C8 | C12 | H10 | 60.0° | 180.0° |
| C7 | C8 | C12 | H11 | 60.0° | 60.0° |
| C19 | C23 | C22 | S21 | 0.7° | 0.1° |
| C19 | C23 | C22 | C24 | 179.5° | 179.9° |
| C19 | C23 | C24 | C26 | 139.7° | 85.6° |
| C23 | C19 | C18 | H12 | 154.1° | 65.9° |
| C23 | C19 | C18 | H13 | 34.0° | 54.0° |
| C23 | C19 | C20 | H14 | 178.8° | 179.8° |
| C19 | C23 | C22 | H18 | 179.3° | 179.9° |
| C19 | C23 | C24 | H19 | 98.9° | 154.4° |
| C19 | C23 | C24 | H20 | 18.3° | 34.4° |
| N9 | C8 | C12 | C11 | 123.0° | 119.1° |
| N9 | C8 | C7 | H4 | 64.2° | 170.3° |
| N9 | C8 | C7 | H5 | 175.4° | 69.8° |
| N9 | C8 | C11 | H6 | 62.9° | 178.3° |
| N9 | C8 | C11 | H7 | 57.1° | 58.3° |
| N9 | C8 | C11 | H8 | 177.1° | 61.7° |
| N9 | C8 | C12 | H9 | 60.1° | 61.8° |
| N9 | C8 | C12 | H10 | 179.9° | 58.3° |
| N9 | C8 | C12 | H11 | 59.9° | 178.3° |
| C12 | C8 | C7 | H4 | 172.9° | 49.9° |
| C12 | C8 | C7 | H5 | 52.5° | 169.8° |
| C12 | C8 | C11 | H6 | 60.9° | 59.2° |
| C12 | C8 | C11 | H7 | 179.1° | 60.8° |
| C12 | C8 | C11 | H8 | 59.1° | 179.2° |
| C8 | C12 | H9 | H10 | 120.0° | 120.1° |
| C8 | C12 | H9 | H11 | 120.0° | 120.0° |
| C8 | C12 | H10 | H11 | 120.0° | 120.0° |
| C11 | C8 | C7 | H4 | 55.3° | 69.4° |
| C11 | C8 | C7 | H5 | 65.1° | 50.5° |
| C8 | C11 | H6 | H7 | 120.0° | 120.0° |
| C8 | C11 | H6 | H8 | 120.0° | 119.9° |
| C8 | C11 | H7 | H8 | 120.0° | 120.0° |
| C11 | C8 | C12 | H9 | 62.9° | 179.2° |
| C11 | C8 | C12 | H10 | 57.1° | 60.8° |
| C11 | C8 | C12 | H11 | 177.0° | 59.2° |
| S21 | C22 | C23 | H18 | 180.0° | 179.8° |
| S21 | C22 | C23 | C24 | 179.8° | 179.8° |
| C22 | S21 | C20 | H14 | 178.5° | 179.9° |
| C22 | C23 | C24 | C26 | 39.8° | 94.5° |
| C22 | C23 | C24 | H19 | 81.6° | 25.5° |
| C22 | C23 | C24 | H20 | 161.1° | 145.5° |
| C23 | C24 | C26 | H19 | 121.4° | 120.0° |
| C23 | C24 | C26 | H20 | 121.3° | 120.0° |
| C23 | C24 | C26 | C27 | 170.1° | 180.0° |
| C24 | C23 | C22 | H18 | 0.2° | 0.0° |
| C23 | C24 | H19 | H20 | 115.6° | 120.1° |
| C23 | C24 | C26 | H21 | 69.7° | 60.0° |
| C23 | C24 | C26 | H22 | 49.8° | 60.0° |
| C24 | C26 | C27 | H21 | 120.2° | 120.0° |
| C24 | C26 | C27 | H22 | 120.2° | 120.0° |
| C26 | C24 | H19 | H20 | 115.7° | 119.9° |
| C24 | C26 | H21 | H22 | 119.4° | 120.0° |
| C24 | C26 | C27 | H23 | 180.0° | 180.0° |
| C24 | C26 | C27 | H24 | 60.0° | 60.0° |
| C24 | C26 | C27 | H25 | 60.0° | 60.0° |
| C27 | C26 | C24 | H19 | 48.7° | 60.0° |
| C27 | C26 | C24 | H20 | 68.6° | 60.0° |
| C27 | C26 | H21 | H22 | 119.4° | 119.9° |
| C26 | C27 | H23 | H24 | 120.0° | 120.0° |
| C26 | C27 | H23 | H25 | 120.0° | 120.0° |
| C26 | C27 | H24 | H25 | 120.0° | 119.9° |
| H2 | C4 | C5 | H3 | 2.5° | 0.2° |
| H6 | C11 | H7 | H8 | 120.0° | 120.0° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H12 | C18 | C14 | H16 | 178.9° | 65.9° |
| H13 | C18 | C14 | H16 | 61.0° | 174.2° |
| H15 | N13 | C14 | H16 | 161.4° | 147.9° |
| H19 | C24 | C26 | H21 | 168.9° | 180.0° |
| H19 | C24 | C26 | H22 | 71.5° | 60.0° |
| H20 | C24 | C26 | H21 | 51.6° | 60.0° |
| H20 | C24 | C26 | H22 | 171.2° | 180.0° |
| H21 | C26 | C27 | H23 | 59.8° | 59.9° |
| H21 | C26 | C27 | H24 | 179.8° | 180.0° |
| H21 | C26 | C27 | H25 | 60.2° | 60.1° |
| H22 | C26 | C27 | H23 | 59.8° | 60.0° |
| H22 | C26 | C27 | H24 | 60.2° | 60.1° |
| H22 | C26 | C27 | H25 | 179.8° | 180.0° |
| H23 | C27 | H24 | H25 | 120.0° | 120.0° |
