1B9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C6 | sing | 1.74Å | 1.81Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O17 | C15 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.47Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.52Å | |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C15 | O16 | sing | 1.34Å | 1.25Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| N13 | C10 | sing | 1.38Å | 1.34Å | |
| N13 | C14 | sing | 1.47Å | 1.46Å | |
| C10 | N9 | doub | 1.30Å | 1.26Å | |
| C14 | C18 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.33Å | 1.41Å | Aromatic |
| C20 | S21 | sing | 1.76Å | 1.74Å | Aromatic |
| N9 | C8 | sing | 1.46Å | 1.45Å | |
| C19 | C23 | sing | 1.38Å | 1.52Å | Aromatic |
| C8 | C12 | sing | 1.53Å | 1.54Å | |
| C8 | C11 | sing | 1.53Å | 1.54Å | |
| S21 | C22 | sing | 1.76Å | 1.72Å | Aromatic |
| C23 | C22 | doub | 1.33Å | 1.39Å | Aromatic |
| C23 | BR2 | sing | 1.89Å | 1.99Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | 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 | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| O16 | H14 | sing | 0.97Å | 0.95Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C5 | 116.9° | 119.8° |
| CL1 | C6 | C1 | 122.3° | 119.8° |
| C6 | C5 | C4 | 122.0° | 120.2° |
| C5 | C6 | C1 | 120.7° | 120.4° |
| C6 | C5 | H1 | 119.0° | 119.9° |
| C5 | C4 | C3 | 118.8° | 119.6° |
| C4 | C5 | H1 | 119.0° | 119.9° |
| C5 | C4 | H2 | 120.6° | 120.2° |
| C6 | C1 | C2 | 118.6° | 119.9° |
| C6 | C1 | H3 | 120.7° | 120.1° |
| C4 | C3 | C2 | 120.3° | 120.1° |
| C4 | C3 | C10 | 121.8° | 121.3° |
| C3 | C4 | H2 | 120.6° | 120.2° |
| O17 | C15 | O16 | 121.6° | 120.0° |
| O17 | C15 | C14 | 118.7° | 120.0° |
| C1 | C2 | C3 | 119.5° | 119.9° |
| C1 | C2 | C7 | 123.5° | 121.2° |
| C2 | C1 | H3 | 120.7° | 120.0° |
| C2 | C3 | C10 | 117.9° | 118.6° |
| C3 | C2 | C7 | 116.8° | 118.8° |
| C3 | C10 | N13 | 117.7° | 120.3° |
| C3 | C10 | N9 | 118.7° | 119.6° |
| C2 | C7 | C8 | 108.8° | 109.5° |
| C2 | C7 | H4 | 109.6° | 109.4° |
| C2 | C7 | H5 | 109.6° | 109.5° |
| O16 | C15 | C14 | 119.7° | 120.0° |
| C15 | O16 | H14 | 109.5° | 117.1° |
| C15 | C14 | N13 | 111.1° | 109.5° |
| C15 | C14 | C18 | 109.8° | 109.5° |
| C15 | C14 | H13 | 108.6° | 109.5° |
| C10 | N13 | C14 | 130.0° | 120.1° |
| N13 | C10 | N9 | 123.4° | 120.2° |
| C10 | N13 | H12 | 115.0° | 120.0° |
| N13 | C14 | C18 | 109.9° | 109.5° |
| C14 | N13 | H12 | 115.0° | 120.0° |
| N13 | C14 | H13 | 109.3° | 109.4° |
| C10 | N9 | C8 | 123.0° | 122.0° |
| C14 | C18 | C19 | 105.6° | 109.5° |
| C18 | C14 | H13 | 108.2° | 109.5° |
| C14 | C18 | H15 | 110.5° | 109.5° |
| C14 | C18 | H16 | 110.4° | 109.5° |
| C7 | C8 | N9 | 110.2° | 111.2° |
| C7 | C8 | C12 | 112.5° | 109.1° |
| C7 | C8 | C11 | 103.2° | 109.1° |
| C8 | C7 | H4 | 109.6° | 109.5° |
| C8 | C7 | H5 | 109.6° | 109.5° |
| C18 | C19 | C20 | 123.8° | 122.6° |
| C18 | C19 | C23 | 125.1° | 122.5° |
| C19 | C18 | H15 | 110.4° | 109.4° |
| C19 | C18 | H16 | 110.4° | 109.5° |
| C19 | C20 | S21 | 103.5° | 109.6° |
| C20 | C19 | C23 | 111.0° | 114.9° |
| C19 | C20 | H17 | 128.2° | 125.1° |
| C20 | S21 | C22 | 105.2° | 91.0° |
| S21 | C20 | H17 | 128.3° | 125.3° |
| N9 | C8 | C12 | 105.6° | 109.1° |
| N9 | C8 | C11 | 108.8° | 109.1° |
| C19 | C23 | C22 | 120.9° | 114.9° |
| C19 | C23 | BR2 | 126.2° | 122.6° |
| C12 | C8 | C11 | 116.4° | 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° | 109.5° |
| C8 | C11 | H7 | 109.5° | 109.5° |
| C8 | C11 | H8 | 109.4° | 109.5° |
| S21 | C22 | C23 | 99.4° | 109.6° |
| S21 | C22 | H18 | 130.3° | 125.2° |
| C22 | C23 | BR2 | 112.9° | 122.5° |
| C23 | C22 | H18 | 130.3° | 125.2° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| 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° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C5 | C1 | 177.1° | 179.8° |
| CL1 | C6 | C5 | C4 | 179.1° | 180.0° |
| CL1 | C6 | C1 | C2 | 178.4° | 180.0° |
| CL1 | C6 | C5 | H1 | 0.9° | 0.0° |
| CL1 | C6 | C1 | H3 | 1.6° | 0.1° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | C2 | 1.4° | 0.2° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C5 | C6 | C1 | H3 | 178.6° | 179.7° |
| C4 | C5 | C6 | C1 | 1.9° | 0.2° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.0° | 0.2° |
| C5 | C4 | C3 | C10 | 179.1° | 179.9° |
| C6 | C1 | C2 | H3 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C6 | C1 | C2 | C7 | 177.1° | 180.0° |
| C1 | C6 | C5 | H1 | 178.1° | 179.8° |
| C4 | C3 | C2 | C1 | 2.4° | 0.2° |
| C4 | C3 | C2 | C10 | 177.2° | 179.7° |
| C4 | C3 | C2 | C7 | 179.1° | 179.8° |
| C4 | C3 | C10 | N13 | 22.1° | 18.6° |
| C4 | C3 | C10 | N9 | 163.2° | 161.6° |
| C3 | C4 | C5 | H1 | 179.8° | 180.0° |
| O17 | C15 | O16 | C14 | 178.6° | 180.0° |
| O17 | C15 | C14 | N13 | 3.1° | 0.1° |
| O17 | C15 | C14 | C18 | 118.6° | 120.0° |
| O17 | C15 | C14 | H13 | 123.3° | 120.0° |
| O17 | C15 | O16 | H14 | 0.0° | 0.0° |
| C1 | C2 | C3 | C7 | 176.7° | 180.0° |
| C1 | C2 | C3 | C10 | 179.6° | 179.9° |
| C1 | C2 | C7 | C8 | 144.5° | 146.5° |
| C1 | C2 | C7 | H4 | 95.6° | 93.5° |
| C1 | C2 | C7 | H5 | 24.6° | 26.4° |
| C2 | C3 | C10 | N13 | 155.1° | 161.1° |
| C2 | C3 | C10 | N9 | 19.6° | 18.7° |
| C3 | C2 | C7 | C8 | 32.0° | 33.5° |
| C2 | C3 | C4 | H2 | 178.0° | 179.8° |
| C3 | C2 | C1 | H3 | 179.3° | 180.0° |
| C3 | C2 | C7 | H4 | 87.9° | 86.5° |
| C3 | C2 | C7 | H5 | 151.9° | 153.5° |
| C10 | C3 | C2 | C7 | 3.7° | 0.1° |
| C3 | C10 | N13 | N9 | 174.4° | 179.8° |
| C3 | C10 | N13 | C14 | 176.1° | 180.0° |
| C3 | C10 | N9 | C8 | 6.3° | 1.3° |
| C10 | C3 | C4 | H2 | 0.9° | 0.1° |
| C3 | C10 | N13 | H12 | 3.9° | 0.0° |
| C2 | C7 | C8 | H4 | 119.9° | 120.0° |
| C2 | C7 | C8 | H5 | 119.9° | 120.0° |
| C2 | C7 | C8 | N9 | 54.8° | 50.2° |
| C2 | C7 | C8 | C12 | 62.8° | 70.2° |
| C2 | C7 | C8 | C11 | 170.9° | 170.6° |
| C7 | C2 | C1 | H3 | 2.9° | 0.1° |
| C2 | C7 | H4 | H5 | 120.3° | 120.0° |
| O16 | C15 | C14 | N13 | 178.2° | 180.0° |
| O16 | C15 | C14 | C18 | 60.0° | 60.0° |
| O16 | C15 | C14 | H13 | 58.0° | 60.0° |
| C15 | C14 | N13 | C10 | 131.3° | 87.2° |
| C15 | C14 | N13 | C18 | 121.7° | 120.0° |
| C15 | C14 | N13 | H13 | 119.8° | 120.0° |
| C15 | C14 | C18 | H13 | 118.3° | 120.0° |
| C15 | C14 | C18 | C19 | 177.8° | 175.4° |
| C15 | C14 | N13 | H12 | 48.7° | 92.8° |
| C14 | C15 | O16 | H14 | 178.6° | 180.0° |
| C15 | C14 | C18 | H15 | 62.8° | 64.6° |
| C15 | C14 | C18 | H16 | 58.4° | 55.4° |
| C10 | N13 | C14 | H12 | 180.0° | 180.0° |
| C10 | N13 | C14 | C18 | 107.0° | 152.8° |
| N13 | C10 | N9 | C8 | 179.3° | 179.0° |
| C10 | N13 | C14 | H13 | 11.5° | 32.8° |
| C14 | N13 | C10 | N9 | 9.4° | 0.2° |
| N13 | C14 | C18 | H13 | 119.2° | 119.9° |
| N13 | C14 | C18 | C19 | 59.7° | 64.5° |
| N13 | C14 | C18 | H15 | 59.7° | 55.5° |
| N13 | C14 | C18 | H16 | 179.1° | 175.5° |
| C10 | N9 | C8 | C7 | 44.7° | 36.5° |
| C10 | N9 | C8 | C12 | 77.2° | 83.9° |
| C10 | N9 | C8 | C11 | 157.1° | 156.9° |
| N9 | C10 | N13 | H12 | 170.6° | 179.7° |
| C14 | C18 | C19 | H15 | 119.4° | 120.0° |
| C14 | C18 | C19 | H16 | 119.4° | 120.0° |
| C14 | C18 | C19 | C20 | 101.3° | 97.9° |
| C14 | C18 | C19 | C23 | 75.9° | 81.8° |
| C18 | C14 | N13 | H12 | 73.0° | 27.3° |
| C14 | C18 | H15 | H16 | 121.8° | 120.0° |
| C7 | C8 | N9 | C12 | 121.8° | 120.4° |
| C7 | C8 | N9 | C11 | 112.5° | 120.4° |
| C7 | C8 | C12 | C11 | 118.8° | 119.2° |
| C8 | C7 | H4 | H5 | 120.3° | 120.0° |
| C7 | C8 | C11 | H6 | 180.0° | 60.0° |
| C7 | C8 | C11 | H7 | 60.0° | 180.0° |
| C7 | C8 | C11 | H8 | 60.0° | 60.0° |
| C7 | C8 | C12 | H9 | 180.0° | 60.0° |
| C7 | C8 | C12 | H10 | 60.0° | 180.0° |
| C7 | C8 | C12 | H11 | 60.0° | 60.0° |
| C18 | C19 | C20 | C23 | 177.5° | 179.7° |
| C18 | C19 | C20 | S21 | 178.6° | 180.0° |
| C18 | C19 | C23 | C22 | 179.5° | 180.0° |
| C18 | C19 | C23 | BR2 | 2.5° | 0.0° |
| C19 | C18 | C14 | H13 | 59.5° | 55.4° |
| C19 | C18 | H15 | H16 | 121.8° | 120.0° |
| C18 | C19 | C20 | H17 | 1.4° | 0.0° |
| C19 | C20 | S21 | H17 | 180.0° | 180.0° |
| C19 | C20 | S21 | C22 | 0.2° | 0.2° |
| C20 | C19 | C23 | C22 | 2.0° | 0.3° |
| C20 | C19 | C23 | BR2 | 180.0° | 179.7° |
| C20 | C19 | C18 | H15 | 18.1° | 22.1° |
| C20 | C19 | C18 | H16 | 139.3° | 142.1° |
| S21 | C20 | C19 | C23 | 1.1° | 0.3° |
| C20 | S21 | C22 | C23 | 0.8° | 0.0° |
| C20 | S21 | C22 | H18 | 179.2° | 179.9° |
| N9 | C8 | C12 | C11 | 120.9° | 119.1° |
| N9 | C8 | C7 | H4 | 65.1° | 69.8° |
| N9 | C8 | C7 | H5 | 174.7° | 170.2° |
| 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 | 59.7° | 61.7° |
| N9 | C8 | C12 | H10 | 179.6° | 58.3° |
| N9 | C8 | C12 | H11 | 60.3° | 178.3° |
| C19 | C23 | C22 | S21 | 1.7° | 0.1° |
| C19 | C23 | C22 | BR2 | 178.2° | 180.0° |
| C23 | C19 | C18 | H15 | 164.7° | 158.2° |
| C23 | C19 | C18 | H16 | 43.5° | 38.2° |
| C23 | C19 | C20 | H17 | 178.9° | 179.7° |
| C19 | C23 | C22 | H18 | 178.3° | 179.9° |
| C12 | C8 | C7 | H4 | 177.2° | 169.8° |
| C12 | C8 | C7 | H5 | 57.0° | 49.8° |
| C12 | C8 | C11 | H6 | 56.2° | 59.2° |
| C12 | C8 | C11 | H7 | 176.3° | 60.8° |
| C12 | C8 | C11 | H8 | 63.8° | 179.2° |
| C8 | C12 | H9 | H10 | 120.0° | 120.1° |
| C8 | C12 | H9 | H11 | 120.0° | 120.0° |
| C8 | C12 | H10 | H11 | 120.0° | 120.1° |
| C11 | C8 | C7 | H4 | 50.9° | 50.6° |
| C11 | C8 | C7 | H5 | 69.3° | 69.4° |
| C8 | C11 | H6 | H7 | 120.0° | 120.0° |
| C8 | C11 | H6 | H8 | 120.0° | 120.0° |
| C8 | C11 | H7 | H8 | 120.0° | 120.0° |
| C11 | C8 | C12 | H9 | 61.2° | 179.1° |
| C11 | C8 | C12 | H10 | 58.8° | 60.8° |
| C11 | C8 | C12 | H11 | 178.8° | 59.2° |
| S21 | C22 | C23 | H18 | 180.0° | 179.9° |
| S21 | C22 | C23 | BR2 | 179.9° | 179.8° |
| C22 | S21 | C20 | H17 | 179.8° | 179.8° |
| BR2 | C23 | C22 | H18 | 0.1° | 0.1° |
| H1 | C5 | C4 | H2 | 0.2° | 0.0° |
| H6 | C11 | H7 | H8 | 120.0° | 120.0° |
| H9 | C12 | H10 | H11 | 120.0° | 119.9° |
| H12 | N13 | C14 | H13 | 168.5° | 147.2° |
| H13 | C14 | C18 | H15 | 178.9° | 175.4° |
| H13 | C14 | C18 | H16 | 59.9° | 64.6° |
