1B8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.79Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| N23 | N22 | sing | 1.40Å | 1.32Å | Aromatic |
| N23 | C24 | doub | 1.31Å | 1.36Å | Aromatic |
| O27 | C25 | doub | 1.21Å | 1.22Å | |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| N22 | C21 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.52Å | |
| C24 | C20 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.51Å | 1.54Å | |
| C25 | O26 | sing | 1.34Å | 1.24Å | |
| C25 | C13 | sing | 1.51Å | 1.49Å | |
| N12 | C8 | sing | 1.38Å | 1.35Å | |
| N12 | C13 | sing | 1.46Å | 1.48Å | |
| C21 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.26Å | |
| C20 | C19 | sing | 1.49Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| N9 | C10 | sing | 1.46Å | 1.45Å | |
| C19 | C15 | sing | 1.39Å | 1.50Å | Aromatic |
| C19 | C18 | doub | 1.34Å | 1.39Å | Aromatic |
| C10 | C28 | sing | 1.53Å | 1.53Å | |
| C10 | C29 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | doub | 1.33Å | 1.46Å | Aromatic |
| C18 | S17 | sing | 1.76Å | 1.73Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.70Å | Aromatic |
| C16 | BR1 | sing | 1.89Å | 1.95Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C29 | H6 | sing | 1.09Å | 1.10Å | |
| C29 | H7 | sing | 1.09Å | 1.10Å | |
| C29 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O26 | H14 | sing | 0.97Å | 0.95Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| N22 | H19 | sing | 0.97Å | 1.00Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 122.2° | 119.8° |
| CL1 | C2 | C7 | 115.5° | 119.8° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C3 | C2 | C7 | 122.3° | 120.4° |
| C2 | C3 | H1 | 120.0° | 119.9° |
| C3 | C4 | C5 | 118.9° | 119.6° |
| C4 | C3 | H1 | 120.0° | 119.9° |
| C3 | C4 | H2 | 120.6° | 120.2° |
| C2 | C7 | C6 | 118.4° | 119.8° |
| C2 | C7 | H3 | 120.8° | 120.1° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | C8 | 124.4° | 121.4° |
| C5 | C4 | H2 | 120.6° | 120.2° |
| N22 | N23 | C24 | 111.5° | 108.5° |
| N23 | N22 | C21 | 111.5° | 108.2° |
| N23 | N22 | H19 | 124.3° | 125.9° |
| N23 | C24 | C20 | 101.7° | 108.2° |
| N23 | C24 | H20 | 129.2° | 125.9° |
| O27 | C25 | O26 | 119.6° | 119.9° |
| O27 | C25 | C13 | 110.5° | 120.0° |
| C7 | C6 | C5 | 120.5° | 120.0° |
| C7 | C6 | C11 | 121.9° | 121.2° |
| C6 | C7 | H3 | 120.8° | 120.0° |
| N22 | C21 | C20 | 101.9° | 107.6° |
| N22 | C21 | H18 | 129.0° | 126.2° |
| C21 | N22 | H19 | 124.2° | 125.9° |
| C6 | C5 | C8 | 115.6° | 118.6° |
| C5 | C6 | C11 | 117.6° | 118.8° |
| C5 | C8 | N12 | 114.3° | 120.2° |
| C5 | C8 | N9 | 120.8° | 119.5° |
| C24 | C20 | C21 | 113.2° | 107.6° |
| C24 | C20 | C19 | 126.9° | 126.2° |
| C20 | C24 | H20 | 129.1° | 125.9° |
| C6 | C11 | C10 | 108.9° | 109.5° |
| C6 | C11 | H4 | 109.6° | 109.5° |
| C6 | C11 | H5 | 109.6° | 109.4° |
| O26 | C25 | C13 | 129.7° | 120.0° |
| C25 | O26 | H14 | 109.5° | 117.0° |
| C25 | C13 | N12 | 107.2° | 109.5° |
| C25 | C13 | C14 | 118.8° | 109.5° |
| C25 | C13 | H13 | 101.1° | 109.4° |
| C8 | N12 | C13 | 129.9° | 120.0° |
| N12 | C8 | N9 | 124.6° | 120.2° |
| C8 | N12 | H12 | 115.1° | 120.0° |
| N12 | C13 | C14 | 123.1° | 109.5° |
| C13 | N12 | H12 | 115.0° | 120.0° |
| N12 | C13 | H13 | 101.2° | 109.5° |
| C21 | C20 | C19 | 119.5° | 126.2° |
| C20 | C21 | H18 | 129.0° | 126.2° |
| C8 | N9 | C10 | 122.9° | 122.0° |
| C20 | C19 | C15 | 125.8° | 122.7° |
| C20 | C19 | C18 | 117.1° | 122.8° |
| C13 | C14 | C15 | 110.5° | 109.5° |
| C14 | C13 | H13 | 100.9° | 109.5° |
| C13 | C14 | H15 | 109.2° | 109.4° |
| C13 | C14 | H16 | 109.2° | 109.5° |
| C11 | C10 | N9 | 110.7° | 111.2° |
| C11 | C10 | C28 | 107.3° | 109.1° |
| C11 | C10 | C29 | 108.4° | 109.1° |
| C10 | C11 | H4 | 109.6° | 109.4° |
| C10 | C11 | H5 | 109.6° | 109.5° |
| C14 | C15 | C19 | 133.6° | 122.5° |
| C14 | C15 | C16 | 121.8° | 122.6° |
| C15 | C14 | H15 | 109.2° | 109.5° |
| C15 | C14 | H16 | 109.2° | 109.5° |
| N9 | C10 | C28 | 111.2° | 109.1° |
| N9 | C10 | C29 | 108.8° | 109.1° |
| C15 | C19 | C18 | 117.0° | 114.5° |
| C19 | C15 | C16 | 104.6° | 114.9° |
| C19 | C18 | S17 | 109.6° | 109.6° |
| C19 | C18 | H17 | 125.2° | 125.2° |
| C28 | C10 | C29 | 110.3° | 109.1° |
| C10 | C28 | H9 | 109.5° | 109.5° |
| C10 | C28 | H10 | 109.5° | 109.4° |
| C10 | C28 | H11 | 109.5° | 109.4° |
| C10 | C29 | H6 | 109.5° | 109.5° |
| C10 | C29 | H7 | 109.5° | 109.5° |
| C10 | C29 | H8 | 109.5° | 109.5° |
| C15 | C16 | S17 | 115.0° | 109.9° |
| C15 | C16 | BR1 | 126.9° | 125.1° |
| C18 | S17 | C16 | 93.8° | 91.1° |
| S17 | C18 | H17 | 125.2° | 125.2° |
| S17 | C16 | BR1 | 118.1° | 125.1° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C29 | H7 | 109.5° | 109.5° |
| H6 | C29 | H8 | 109.5° | 109.4° |
| H7 | C29 | H8 | 109.4° | 109.5° |
| H9 | C28 | H10 | 109.4° | 109.6° |
| H9 | C28 | H11 | 109.5° | 109.5° |
| H10 | C28 | H11 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C7 | 178.5° | 179.8° |
| CL1 | C2 | C3 | C4 | 177.6° | 180.0° |
| CL1 | C2 | C7 | C6 | 177.6° | 180.0° |
| CL1 | C2 | C3 | H1 | 2.4° | 0.0° |
| CL1 | C2 | C7 | H3 | 2.4° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C7 | C6 | 1.0° | 0.2° |
| C2 | C3 | C4 | H2 | 179.5° | 180.0° |
| C3 | C2 | C7 | H3 | 179.0° | 179.7° |
| C4 | C3 | C2 | C7 | 0.9° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.2° |
| C3 | C4 | C5 | C8 | 177.6° | 179.9° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 0.3° | 0.1° |
| C2 | C7 | C6 | C11 | 178.6° | 180.0° |
| C7 | C2 | C3 | H1 | 179.1° | 179.8° |
| C4 | C5 | C6 | C7 | 1.7° | 0.3° |
| C4 | C5 | C6 | C8 | 176.2° | 179.7° |
| C4 | C5 | C6 | C11 | 177.3° | 179.8° |
| C4 | C5 | C8 | N12 | 22.2° | 18.6° |
| C4 | C5 | C8 | N9 | 164.5° | 161.7° |
| C5 | C4 | C3 | H1 | 179.5° | 180.0° |
| N23 | N22 | C21 | H19 | 180.0° | 180.0° |
| N22 | N23 | C24 | C20 | 1.8° | 0.5° |
| N23 | N22 | C21 | C20 | 2.2° | 0.0° |
| N23 | N22 | C21 | H18 | 177.8° | 180.0° |
| N22 | N23 | C24 | H20 | 178.2° | 179.9° |
| C24 | N23 | N22 | C21 | 0.3° | 0.3° |
| N23 | C24 | C20 | H20 | 180.0° | 179.5° |
| N23 | C24 | C20 | C21 | 3.3° | 0.5° |
| N23 | C24 | C20 | C19 | 175.3° | 179.8° |
| C24 | N23 | N22 | H19 | 179.8° | 179.7° |
| O27 | C25 | O26 | C13 | 175.4° | 180.0° |
| O27 | C25 | C13 | N12 | 21.6° | 0.0° |
| O27 | C25 | C13 | C14 | 123.8° | 120.0° |
| O27 | C25 | C13 | H13 | 127.1° | 120.0° |
| O27 | C25 | O26 | H14 | 0.0° | 0.0° |
| C7 | C6 | C5 | C11 | 178.9° | 179.9° |
| C7 | C6 | C5 | C8 | 177.8° | 180.0° |
| C7 | C6 | C11 | C10 | 146.8° | 146.4° |
| C7 | C6 | C11 | H4 | 93.3° | 93.6° |
| C7 | C6 | C11 | H5 | 26.9° | 26.4° |
| N22 | C21 | C20 | C24 | 3.5° | 0.3° |
| N22 | C21 | C20 | H18 | 180.0° | 180.0° |
| N22 | C21 | C20 | C19 | 176.1° | 180.0° |
| C6 | C5 | C8 | N12 | 153.8° | 161.1° |
| C6 | C5 | C8 | N9 | 19.5° | 18.6° |
| C5 | C6 | C11 | C10 | 34.2° | 33.5° |
| C6 | C5 | C4 | H2 | 178.2° | 179.8° |
| C5 | C6 | C7 | H3 | 179.7° | 180.0° |
| C5 | C6 | C11 | H4 | 85.7° | 86.5° |
| C5 | C6 | C11 | H5 | 154.1° | 153.5° |
| C8 | C5 | C6 | C11 | 1.1° | 0.1° |
| C5 | C8 | N12 | N9 | 173.0° | 179.7° |
| C5 | C8 | N12 | C13 | 156.4° | 180.0° |
| C5 | C8 | N9 | C10 | 2.7° | 1.3° |
| C8 | C5 | C4 | H2 | 2.4° | 0.1° |
| C5 | C8 | N12 | H12 | 23.7° | 0.0° |
| C24 | C20 | C21 | C19 | 172.6° | 179.7° |
| C24 | C20 | C19 | C15 | 28.3° | 50.3° |
| C24 | C20 | C19 | C18 | 153.8° | 129.9° |
| C24 | C20 | C21 | H18 | 176.6° | 179.7° |
| C6 | C11 | C10 | H4 | 119.9° | 120.0° |
| C6 | C11 | C10 | H5 | 119.9° | 120.0° |
| C6 | C11 | C10 | N9 | 53.9° | 50.2° |
| C6 | C11 | C10 | C28 | 67.6° | 70.2° |
| C6 | C11 | C10 | C29 | 173.3° | 170.6° |
| C11 | C6 | C7 | H3 | 1.4° | 0.1° |
| C6 | C11 | H4 | H5 | 120.3° | 120.0° |
| O26 | C25 | C13 | N12 | 162.7° | 180.0° |
| O26 | C25 | C13 | C14 | 51.9° | 60.0° |
| O26 | C25 | C13 | H13 | 57.2° | 60.0° |
| C25 | C13 | N12 | C8 | 139.5° | 85.0° |
| C25 | C13 | N12 | C14 | 143.5° | 120.0° |
| C25 | C13 | N12 | H13 | 105.5° | 120.0° |
| C25 | C13 | C14 | H13 | 109.2° | 120.0° |
| C25 | C13 | C14 | C15 | 167.5° | 175.0° |
| C25 | C13 | N12 | H12 | 40.5° | 95.0° |
| C13 | C25 | O26 | H14 | 175.4° | 180.0° |
| C25 | C13 | C14 | H15 | 72.3° | 65.0° |
| C25 | C13 | C14 | H16 | 47.4° | 55.0° |
| C8 | N12 | C13 | H12 | 180.0° | 179.9° |
| C8 | N12 | C13 | C14 | 76.9° | 155.0° |
| N12 | C8 | N9 | C10 | 175.2° | 179.0° |
| C8 | N12 | C13 | H13 | 34.0° | 35.0° |
| C13 | N12 | C8 | N9 | 30.7° | 0.2° |
| N12 | C13 | C14 | H13 | 111.1° | 120.0° |
| N12 | C13 | C14 | C15 | 52.8° | 65.0° |
| N12 | C13 | C14 | H15 | 67.3° | 55.0° |
| N12 | C13 | C14 | H16 | 173.0° | 175.0° |
| C21 | C20 | C19 | C15 | 143.3° | 130.0° |
| C21 | C20 | C19 | C18 | 34.6° | 49.8° |
| C20 | C21 | N22 | H19 | 177.8° | 180.0° |
| C21 | C20 | C24 | H20 | 176.7° | 179.9° |
| C8 | N9 | C10 | C11 | 41.3° | 36.5° |
| C8 | N9 | C10 | C28 | 77.9° | 83.9° |
| C8 | N9 | C10 | C29 | 160.4° | 157.0° |
| N9 | C8 | N12 | H12 | 149.3° | 179.7° |
| C20 | C19 | C15 | C14 | 3.2° | 0.0° |
| C20 | C19 | C15 | C18 | 177.9° | 179.8° |
| C20 | C19 | C15 | C16 | 177.9° | 179.7° |
| C20 | C19 | C18 | S17 | 176.9° | 179.8° |
| C20 | C19 | C18 | H17 | 3.1° | 0.1° |
| C19 | C20 | C21 | H18 | 3.9° | 0.0° |
| C19 | C20 | C24 | H20 | 4.7° | 0.3° |
| C13 | C14 | C15 | H15 | 120.1° | 120.0° |
| C13 | C14 | C15 | H16 | 120.2° | 120.1° |
| C13 | C14 | C15 | C19 | 92.6° | 90.3° |
| C13 | C14 | C15 | C16 | 88.6° | 90.0° |
| C14 | C13 | N12 | H12 | 103.1° | 25.0° |
| C13 | C14 | H15 | H16 | 119.5° | 120.0° |
| C11 | C10 | N9 | C28 | 119.2° | 120.5° |
| C11 | C10 | N9 | C29 | 119.1° | 120.4° |
| C11 | C10 | C28 | C29 | 118.0° | 119.2° |
| C10 | C11 | H4 | H5 | 120.3° | 120.0° |
| C11 | C10 | C29 | H6 | 180.0° | 60.0° |
| C11 | C10 | C29 | H7 | 60.0° | 180.0° |
| C11 | C10 | C29 | H8 | 60.0° | 60.0° |
| C11 | C10 | C28 | H9 | 180.0° | 60.0° |
| C11 | C10 | C28 | H10 | 60.0° | 180.0° |
| C11 | C10 | C28 | H11 | 60.0° | 60.0° |
| C14 | C15 | C19 | C16 | 178.9° | 179.7° |
| C14 | C15 | C19 | C18 | 178.8° | 179.8° |
| C14 | C15 | C16 | S17 | 179.8° | 180.0° |
| C14 | C15 | C16 | BR1 | 0.6° | 0.0° |
| C15 | C14 | C13 | H13 | 58.3° | 55.1° |
| C15 | C14 | H15 | H16 | 119.5° | 120.0° |
| N9 | C10 | C28 | C29 | 120.8° | 119.1° |
| N9 | C10 | C11 | H4 | 66.0° | 69.8° |
| N9 | C10 | C11 | H5 | 173.9° | 170.2° |
| N9 | C10 | C29 | H6 | 59.5° | 178.3° |
| N9 | C10 | C29 | H7 | 60.5° | 58.3° |
| N9 | C10 | C29 | H8 | 179.5° | 61.7° |
| N9 | C10 | C28 | H9 | 58.8° | 61.8° |
| N9 | C10 | C28 | H10 | 178.8° | 58.3° |
| N9 | C10 | C28 | H11 | 61.2° | 178.3° |
| C15 | C19 | C18 | S17 | 1.2° | 0.4° |
| C19 | C15 | C16 | S17 | 1.2° | 0.2° |
| C19 | C15 | C16 | BR1 | 179.7° | 179.7° |
| C19 | C15 | C14 | H15 | 27.5° | 149.7° |
| C19 | C15 | C14 | H16 | 147.2° | 29.8° |
| C15 | C19 | C18 | H17 | 178.8° | 179.7° |
| C18 | C19 | C15 | C16 | 0.0° | 0.4° |
| C19 | C18 | S17 | H17 | 180.0° | 179.9° |
| C19 | C18 | S17 | C16 | 1.6° | 0.2° |
| C28 | C10 | C11 | H4 | 172.5° | 169.8° |
| C28 | C10 | C11 | H5 | 52.3° | 49.8° |
| C28 | C10 | C29 | H6 | 62.7° | 59.2° |
| C28 | C10 | C29 | H7 | 177.2° | 60.8° |
| C28 | C10 | C29 | H8 | 57.3° | 179.2° |
| C10 | C28 | H9 | H10 | 120.0° | 120.0° |
| C10 | C28 | H9 | H11 | 120.0° | 119.9° |
| C10 | C28 | H10 | H11 | 120.0° | 119.9° |
| C29 | C10 | C11 | H4 | 53.4° | 50.6° |
| C29 | C10 | C11 | H5 | 66.8° | 69.4° |
| C10 | C29 | H6 | H7 | 120.0° | 120.0° |
| C10 | C29 | H6 | H8 | 120.0° | 120.0° |
| C10 | C29 | H7 | H8 | 120.0° | 120.0° |
| C29 | C10 | C28 | H9 | 62.0° | 179.1° |
| C29 | C10 | C28 | H10 | 58.0° | 60.8° |
| C29 | C10 | C28 | H11 | 178.0° | 59.2° |
| C15 | C16 | S17 | C18 | 1.7° | 0.0° |
| C15 | C16 | S17 | BR1 | 179.2° | 180.0° |
| C16 | C15 | C14 | H15 | 151.2° | 30.0° |
| C16 | C15 | C14 | H16 | 31.5° | 150.0° |
| C18 | S17 | C16 | BR1 | 179.1° | 180.0° |
| C16 | S17 | C18 | H17 | 178.4° | 179.9° |
| H1 | C3 | C4 | H2 | 0.5° | 0.0° |
| H6 | C29 | H7 | H8 | 120.0° | 120.0° |
| H9 | C28 | H10 | H11 | 120.0° | 120.1° |
| H12 | N12 | C13 | H13 | 145.9° | 145.1° |
| H13 | C13 | C14 | H15 | 178.4° | 175.0° |
| H13 | C13 | C14 | H16 | 61.9° | 65.0° |
| H18 | C21 | N22 | H19 | 2.2° | 0.0° |
