1BF
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 | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| O27 | C25 | doub | 1.21Å | 1.23Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| N23 | N22 | sing | 1.40Å | 1.43Å | Aromatic |
| N23 | C24 | doub | 1.31Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.50Å | |
| C6 | C11 | sing | 1.51Å | 1.51Å | |
| C25 | O26 | sing | 1.34Å | 1.25Å | |
| C25 | C13 | sing | 1.51Å | 1.50Å | |
| N22 | C21 | sing | 1.35Å | 1.36Å | Aromatic |
| N12 | C8 | sing | 1.38Å | 1.33Å | |
| N12 | C13 | sing | 1.46Å | 1.48Å | |
| C24 | C20 | sing | 1.41Å | 1.37Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.27Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C21 | C20 | doub | 1.36Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.49Å | 1.50Å | |
| N9 | C10 | sing | 1.46Å | 1.47Å | |
| C10 | C29 | sing | 1.53Å | 1.55Å | |
| C10 | C28 | sing | 1.53Å | 1.51Å | |
| C15 | C19 | sing | 1.39Å | 1.52Å | Aromatic |
| C15 | C16 | doub | 1.33Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.34Å | 1.41Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.74Å | Aromatic |
| C18 | S17 | sing | 1.76Å | 1.73Å | Aromatic |
| 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 | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C29 | H9 | sing | 1.09Å | 1.10Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | 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 | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| N22 | H20 | sing | 0.97Å | 1.00Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 118.8° | 119.8° |
| CL1 | C2 | C7 | 117.0° | 119.8° |
| C2 | C3 | C4 | 122.2° | 120.3° |
| C3 | C2 | C7 | 124.2° | 120.3° |
| C2 | C3 | H1 | 118.9° | 119.9° |
| C3 | C4 | C5 | 115.2° | 119.5° |
| C4 | C3 | H1 | 118.9° | 119.9° |
| C3 | C4 | H2 | 122.4° | 120.2° |
| C2 | C7 | C6 | 115.8° | 119.8° |
| C2 | C7 | H3 | 122.1° | 120.1° |
| C4 | C5 | C6 | 122.8° | 120.0° |
| C4 | C5 | C8 | 120.9° | 121.3° |
| C5 | C4 | H2 | 122.4° | 120.2° |
| O27 | C25 | O26 | 118.1° | 120.0° |
| O27 | C25 | C13 | 122.6° | 120.0° |
| C7 | C6 | C5 | 119.9° | 120.0° |
| C7 | C6 | C11 | 122.5° | 121.2° |
| C6 | C7 | H3 | 122.1° | 120.1° |
| N22 | N23 | C24 | 111.2° | 108.5° |
| N23 | N22 | C21 | 106.8° | 108.2° |
| N23 | N22 | H20 | 126.6° | 125.9° |
| N23 | C24 | C20 | 103.9° | 108.2° |
| N23 | C24 | H21 | 128.1° | 126.0° |
| C6 | C5 | C8 | 116.3° | 118.6° |
| C5 | C6 | C11 | 117.6° | 118.8° |
| C5 | C8 | N12 | 115.8° | 120.2° |
| C5 | C8 | N9 | 118.5° | 119.6° |
| C6 | C11 | C10 | 107.6° | 109.6° |
| C6 | C11 | H4 | 109.9° | 109.5° |
| C6 | C11 | H5 | 109.9° | 109.5° |
| O26 | C25 | C13 | 119.1° | 120.0° |
| C25 | O26 | H14 | 109.5° | 117.0° |
| C25 | C13 | N12 | 105.9° | 109.5° |
| C25 | C13 | C14 | 110.6° | 109.4° |
| C25 | C13 | H13 | 109.1° | 109.5° |
| N22 | C21 | C20 | 106.3° | 107.6° |
| N22 | C21 | H19 | 126.8° | 126.2° |
| C21 | N22 | H20 | 126.6° | 125.9° |
| C8 | N12 | C13 | 122.9° | 120.0° |
| N12 | C8 | N9 | 125.6° | 120.2° |
| C8 | N12 | H12 | 118.5° | 120.0° |
| N12 | C13 | C14 | 113.5° | 109.5° |
| C13 | N12 | H12 | 118.5° | 120.0° |
| N12 | C13 | H13 | 109.2° | 109.5° |
| C24 | C20 | C21 | 111.9° | 107.6° |
| C24 | C20 | C19 | 126.2° | 126.3° |
| C20 | C24 | H21 | 128.1° | 125.9° |
| C8 | N9 | C10 | 123.2° | 122.0° |
| C13 | C14 | C15 | 104.4° | 109.5° |
| C14 | C13 | H13 | 108.4° | 109.4° |
| C13 | C14 | H15 | 110.7° | 109.5° |
| C13 | C14 | H16 | 110.8° | 109.5° |
| C11 | C10 | N9 | 108.9° | 111.2° |
| C11 | C10 | C29 | 111.0° | 109.1° |
| C11 | C10 | C28 | 107.1° | 109.2° |
| C10 | C11 | H4 | 109.9° | 109.4° |
| C10 | C11 | H5 | 109.9° | 109.4° |
| C14 | C15 | C19 | 127.8° | 122.6° |
| C14 | C15 | C16 | 123.0° | 122.5° |
| C15 | C14 | H15 | 110.8° | 109.5° |
| C15 | C14 | H16 | 110.7° | 109.5° |
| C21 | C20 | C19 | 121.8° | 126.2° |
| C20 | C21 | H19 | 126.9° | 126.2° |
| C20 | C19 | C15 | 122.1° | 122.7° |
| C20 | C19 | C18 | 118.6° | 122.8° |
| N9 | C10 | C29 | 111.9° | 109.1° |
| N9 | C10 | C28 | 111.6° | 109.1° |
| C29 | C10 | C28 | 106.3° | 109.2° |
| C10 | C29 | H9 | 109.5° | 109.5° |
| C10 | C29 | H10 | 109.5° | 109.4° |
| C10 | C29 | H11 | 109.5° | 109.5° |
| C10 | C28 | H6 | 109.5° | 109.4° |
| C10 | C28 | H7 | 109.4° | 109.4° |
| C10 | C28 | H8 | 109.5° | 109.5° |
| C19 | C15 | C16 | 109.2° | 114.9° |
| C15 | C19 | C18 | 119.0° | 114.6° |
| C15 | C16 | S17 | 108.5° | 109.9° |
| C15 | C16 | H17 | 125.8° | 125.0° |
| C19 | C18 | S17 | 103.2° | 109.5° |
| C19 | C18 | H18 | 128.4° | 125.2° |
| C16 | S17 | C18 | 100.1° | 91.2° |
| S17 | C16 | H17 | 125.7° | 125.1° |
| S17 | C18 | H18 | 128.4° | 125.2° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H6 | C28 | H7 | 109.5° | 109.4° |
| H6 | C28 | H8 | 109.5° | 109.5° |
| H7 | C28 | H8 | 109.5° | 109.5° |
| H9 | C29 | H10 | 109.5° | 109.5° |
| H9 | C29 | H11 | 109.5° | 109.5° |
| H10 | C29 | H11 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C7 | 179.3° | 179.8° |
| CL1 | C2 | C3 | C4 | 178.8° | 180.0° |
| CL1 | C2 | C7 | C6 | 178.5° | 180.0° |
| CL1 | C2 | C3 | H1 | 1.2° | 0.1° |
| CL1 | C2 | C7 | H3 | 1.6° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C6 | 0.8° | 0.2° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C3 | C2 | C7 | H3 | 179.2° | 179.7° |
| C4 | C3 | C2 | C7 | 0.5° | 0.2° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C5 | C8 | 179.0° | 180.0° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 0.6° | 0.0° |
| C2 | C7 | C6 | C11 | 178.6° | 180.0° |
| C7 | C2 | C3 | H1 | 179.5° | 179.7° |
| C4 | C5 | C6 | C7 | 0.0° | 0.2° |
| C4 | C5 | C6 | C8 | 178.7° | 179.7° |
| C4 | C5 | C6 | C11 | 179.2° | 179.8° |
| C4 | C5 | C8 | N12 | 25.5° | 18.6° |
| C4 | C5 | C8 | N9 | 157.1° | 161.6° |
| C5 | C4 | C3 | H1 | 179.9° | 179.9° |
| O27 | C25 | O26 | C13 | 175.5° | 180.0° |
| O27 | C25 | C13 | N12 | 11.0° | 0.0° |
| O27 | C25 | C13 | C14 | 112.4° | 120.0° |
| O27 | C25 | C13 | H13 | 128.4° | 120.0° |
| O27 | C25 | O26 | H14 | 0.0° | 0.0° |
| C7 | C6 | C5 | C11 | 179.3° | 179.9° |
| C7 | C6 | C5 | C8 | 178.6° | 180.0° |
| C7 | C6 | C11 | C10 | 141.6° | 146.4° |
| C7 | C6 | C11 | H4 | 98.7° | 93.6° |
| C7 | C6 | C11 | H5 | 21.9° | 26.4° |
| N23 | N22 | C21 | H20 | 180.0° | 180.0° |
| N22 | N23 | C24 | C20 | 1.3° | 0.4° |
| N23 | N22 | C21 | C20 | 0.2° | 0.0° |
| N23 | N22 | C21 | H19 | 179.8° | 179.9° |
| N22 | N23 | C24 | H21 | 178.7° | 180.0° |
| C24 | N23 | N22 | C21 | 0.7° | 0.2° |
| N23 | C24 | C20 | H21 | 180.0° | 179.7° |
| N23 | C24 | C20 | C21 | 1.4° | 0.4° |
| N23 | C24 | C20 | C19 | 176.4° | 179.9° |
| C24 | N23 | N22 | H20 | 179.3° | 179.8° |
| C6 | C5 | C8 | N12 | 153.2° | 161.1° |
| C6 | C5 | C8 | N9 | 24.2° | 18.6° |
| C5 | C6 | C11 | C10 | 37.6° | 33.5° |
| C6 | C5 | C4 | H2 | 179.7° | 179.8° |
| C5 | C6 | C7 | H3 | 179.4° | 180.0° |
| C5 | C6 | C11 | H4 | 82.1° | 86.5° |
| C5 | C6 | C11 | H5 | 157.3° | 153.6° |
| C8 | C5 | C6 | C11 | 2.1° | 0.1° |
| C5 | C8 | N12 | N9 | 177.2° | 179.7° |
| C5 | C8 | N12 | C13 | 168.5° | 174.5° |
| C5 | C8 | N9 | C10 | 1.1° | 1.3° |
| C8 | C5 | C4 | H2 | 1.0° | 0.0° |
| C5 | C8 | N12 | H12 | 11.5° | 5.4° |
| C6 | C11 | C10 | H4 | 119.7° | 120.0° |
| C6 | C11 | C10 | H5 | 119.7° | 120.1° |
| C6 | C11 | C10 | N9 | 57.4° | 50.2° |
| C6 | C11 | C10 | C29 | 66.2° | 70.2° |
| C6 | C11 | C10 | C28 | 178.2° | 170.6° |
| C11 | C6 | C7 | H3 | 1.4° | 0.1° |
| C6 | C11 | H4 | H5 | 120.9° | 120.0° |
| O26 | C25 | C13 | N12 | 173.7° | 180.0° |
| O26 | C25 | C13 | C14 | 62.9° | 60.0° |
| O26 | C25 | C13 | H13 | 56.3° | 59.9° |
| C25 | C13 | N12 | C8 | 137.8° | 86.6° |
| C25 | C13 | N12 | C14 | 121.6° | 120.0° |
| C25 | C13 | N12 | H13 | 117.3° | 120.1° |
| C25 | C13 | C14 | H13 | 119.5° | 120.0° |
| C25 | C13 | C14 | C15 | 157.9° | 175.4° |
| C25 | C13 | N12 | H12 | 42.2° | 93.3° |
| C13 | C25 | O26 | H14 | 175.5° | 180.0° |
| C25 | C13 | C14 | H15 | 82.9° | 64.6° |
| C25 | C13 | C14 | H16 | 38.7° | 55.4° |
| N22 | C21 | C20 | C24 | 1.0° | 0.2° |
| N22 | C21 | C20 | H19 | 180.0° | 179.9° |
| N22 | C21 | C20 | C19 | 176.2° | 180.0° |
| C8 | N12 | C13 | H12 | 180.0° | 179.9° |
| C8 | N12 | C13 | C14 | 100.6° | 153.4° |
| N12 | C8 | N9 | C10 | 176.0° | 179.0° |
| C8 | N12 | C13 | H13 | 20.5° | 33.5° |
| C13 | N12 | C8 | N9 | 14.2° | 5.3° |
| N12 | C13 | C14 | H13 | 121.6° | 120.0° |
| N12 | C13 | C14 | C15 | 83.2° | 64.6° |
| N12 | C13 | C14 | H15 | 36.0° | 55.4° |
| N12 | C13 | C14 | H16 | 157.6° | 175.4° |
| C24 | C20 | C21 | C19 | 175.2° | 179.7° |
| C24 | C20 | C19 | C15 | 32.3° | 56.0° |
| C24 | C20 | C19 | C18 | 153.9° | 124.2° |
| C24 | C20 | C21 | H19 | 179.0° | 179.9° |
| C8 | N9 | C10 | C11 | 41.3° | 36.5° |
| C8 | N9 | C10 | C29 | 81.8° | 83.9° |
| C8 | N9 | C10 | C28 | 159.3° | 156.9° |
| N9 | C8 | N12 | H12 | 165.7° | 174.8° |
| C13 | C14 | C15 | H15 | 119.2° | 120.0° |
| C13 | C14 | C15 | H16 | 119.2° | 120.0° |
| C13 | C14 | C15 | C19 | 100.8° | 83.4° |
| C13 | C14 | C15 | C16 | 78.2° | 96.9° |
| C14 | C13 | N12 | H12 | 79.4° | 26.7° |
| C13 | C14 | H15 | H16 | 122.4° | 120.0° |
| C11 | C10 | N9 | C29 | 123.1° | 120.4° |
| C11 | C10 | N9 | C28 | 118.0° | 120.4° |
| C11 | C10 | C29 | C28 | 116.1° | 119.2° |
| C10 | C11 | H4 | H5 | 120.9° | 119.9° |
| C11 | C10 | C28 | H6 | 180.0° | 60.0° |
| C11 | C10 | C28 | H7 | 60.0° | 180.0° |
| C11 | C10 | C28 | H8 | 60.0° | 60.0° |
| C11 | C10 | C29 | H9 | 180.0° | 60.0° |
| C11 | C10 | C29 | H10 | 60.0° | 180.0° |
| C11 | C10 | C29 | H11 | 60.0° | 60.0° |
| C14 | C15 | C19 | C20 | 3.5° | 0.0° |
| C14 | C15 | C19 | C16 | 179.1° | 179.7° |
| C14 | C15 | C19 | C18 | 177.2° | 179.8° |
| C14 | C15 | C16 | S17 | 177.0° | 180.0° |
| C15 | C14 | C13 | H13 | 38.4° | 55.4° |
| C15 | C14 | H15 | H16 | 122.4° | 120.0° |
| C14 | C15 | C16 | H17 | 3.0° | 0.0° |
| C21 | C20 | C19 | C15 | 142.1° | 124.3° |
| C21 | C20 | C19 | C18 | 31.6° | 55.5° |
| C20 | C21 | N22 | H20 | 179.8° | 180.0° |
| C21 | C20 | C24 | H21 | 178.5° | 179.9° |
| C20 | C19 | C15 | C18 | 173.7° | 179.8° |
| C20 | C19 | C15 | C16 | 175.6° | 179.7° |
| C20 | C19 | C18 | S17 | 174.5° | 179.7° |
| C20 | C19 | C18 | H18 | 5.5° | 0.1° |
| C19 | C20 | C21 | H19 | 3.8° | 0.2° |
| C19 | C20 | C24 | H21 | 3.6° | 0.2° |
| N9 | C10 | C29 | C28 | 122.0° | 119.1° |
| N9 | C10 | C11 | H4 | 62.3° | 69.8° |
| N9 | C10 | C11 | H5 | 177.1° | 170.3° |
| N9 | C10 | C28 | H6 | 60.9° | 178.3° |
| N9 | C10 | C28 | H7 | 59.1° | 58.4° |
| N9 | C10 | C28 | H8 | 179.1° | 61.7° |
| N9 | C10 | C29 | H9 | 58.1° | 61.7° |
| N9 | C10 | C29 | H10 | 178.1° | 58.3° |
| N9 | C10 | C29 | H11 | 61.9° | 178.3° |
| C29 | C10 | C11 | H4 | 174.1° | 169.8° |
| C29 | C10 | C11 | H5 | 53.5° | 49.9° |
| C29 | C10 | C28 | H6 | 61.3° | 59.2° |
| C29 | C10 | C28 | H7 | 178.7° | 60.8° |
| C29 | C10 | C28 | H8 | 58.7° | 179.2° |
| C10 | C29 | H9 | H10 | 120.0° | 120.0° |
| C10 | C29 | H9 | H11 | 120.0° | 120.0° |
| C10 | C29 | H10 | H11 | 120.0° | 120.0° |
| C28 | C10 | C11 | H4 | 58.5° | 50.6° |
| C28 | C10 | C11 | H5 | 62.1° | 69.3° |
| C10 | C28 | H6 | H7 | 120.0° | 119.9° |
| C10 | C28 | H6 | H8 | 120.0° | 120.0° |
| C10 | C28 | H7 | H8 | 120.0° | 120.0° |
| C28 | C10 | C29 | H9 | 64.0° | 179.2° |
| C28 | C10 | C29 | H10 | 56.1° | 60.8° |
| C28 | C10 | C29 | H11 | 176.0° | 59.2° |
| C19 | C15 | C16 | S17 | 2.2° | 0.3° |
| C15 | C19 | C18 | S17 | 0.5° | 0.5° |
| C19 | C15 | C14 | H15 | 18.4° | 156.6° |
| C19 | C15 | C14 | H16 | 140.0° | 36.6° |
| C19 | C15 | C16 | H17 | 177.9° | 179.7° |
| C15 | C19 | C18 | H18 | 179.5° | 179.7° |
| C16 | C15 | C19 | C18 | 1.8° | 0.5° |
| C15 | C16 | S17 | H17 | 180.0° | 180.0° |
| C15 | C16 | S17 | C18 | 1.8° | 0.0° |
| C16 | C15 | C14 | H15 | 162.7° | 23.1° |
| C16 | C15 | C14 | H16 | 41.1° | 143.1° |
| C19 | C18 | S17 | C16 | 0.7° | 0.3° |
| C19 | C18 | S17 | H18 | 180.0° | 179.8° |
| C16 | S17 | C18 | H18 | 179.3° | 180.0° |
| C18 | S17 | C16 | H17 | 178.2° | 180.0° |
| H1 | C3 | C4 | H2 | 0.2° | 0.1° |
| H6 | C28 | H7 | H8 | 120.0° | 120.0° |
| H9 | C29 | H10 | H11 | 120.0° | 120.0° |
| H12 | N12 | C13 | H13 | 159.5° | 146.6° |
| H13 | C13 | C14 | H15 | 157.6° | 175.4° |
| H13 | C13 | C14 | H16 | 80.8° | 64.6° |
| H19 | C21 | N22 | H20 | 0.2° | 0.1° |
