81G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C22 | sing | 1.35Å | 1.35Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C15 | sing | 1.51Å | 1.52Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | N5 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | O16 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| N5 | C6 | doub | 1.31Å | 1.30Å | Aromatic |
| N11 | C10 | sing | 1.41Å | 1.42Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C8 | S30 | sing | 1.76Å | 1.76Å | Aromatic |
| C10 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C18 | sing | 1.53Å | 1.54Å | |
| C12 | N26 | sing | 1.46Å | 1.46Å | |
| C29 | S30 | sing | 1.75Å | 1.75Å | Aromatic |
| C29 | C27 | sing | 1.42Å | 1.42Å | |
| N26 | C27 | sing | 1.35Å | 1.35Å | |
| C27 | O28 | doub | 1.22Å | 1.21Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N11 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| O16 | H17 | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| N26 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F23 | C22 | C21 | 120.4° | 120.0° |
| F23 | C22 | C24 | 119.7° | 120.0° |
| C22 | C21 | C20 | 120.4° | 120.0° |
| C21 | C22 | C24 | 119.9° | 119.9° |
| C22 | C21 | H8 | 119.8° | 120.0° |
| C21 | C20 | C19 | 119.9° | 120.0° |
| C21 | C20 | H7 | 120.1° | 120.0° |
| C20 | C21 | H8 | 119.8° | 120.0° |
| C22 | C24 | C25 | 119.5° | 120.0° |
| C22 | C24 | H9 | 120.3° | 120.0° |
| C20 | C19 | C25 | 119.3° | 120.0° |
| C20 | C19 | C15 | 121.4° | 120.0° |
| C19 | C20 | H7 | 120.0° | 120.0° |
| C1 | C2 | N3 | 123.8° | 126.3° |
| C1 | C2 | C7 | 128.7° | 126.3° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C24 | C25 | C19 | 120.9° | 120.0° |
| C25 | C24 | H9 | 120.2° | 120.0° |
| C24 | C25 | H20 | 119.5° | 120.0° |
| C25 | C19 | C15 | 119.2° | 120.0° |
| C19 | C25 | H20 | 119.5° | 120.0° |
| C19 | C15 | C14 | 113.9° | 109.5° |
| C19 | C15 | C17 | 104.1° | 109.5° |
| C19 | C15 | O16 | 110.6° | 109.5° |
| N3 | C2 | C7 | 107.5° | 107.4° |
| C2 | N3 | N5 | 108.3° | 108.4° |
| C2 | N3 | H1 | 125.8° | 125.8° |
| C2 | C7 | C8 | 130.1° | 126.4° |
| C2 | C7 | C6 | 106.8° | 107.3° |
| N3 | N5 | C6 | 109.1° | 108.8° |
| N5 | N3 | H1 | 125.8° | 125.8° |
| C15 | C14 | C13 | 110.4° | 109.5° |
| C14 | C15 | C17 | 109.6° | 109.5° |
| C14 | C15 | O16 | 108.5° | 109.5° |
| C15 | C14 | H15 | 109.3° | 109.5° |
| C15 | C14 | H16 | 109.2° | 109.5° |
| C14 | C13 | C12 | 112.2° | 109.4° |
| C14 | C13 | H3 | 108.8° | 109.5° |
| C14 | C13 | H4 | 108.8° | 109.5° |
| C13 | C14 | H15 | 109.2° | 109.4° |
| C13 | C14 | H16 | 109.2° | 109.5° |
| C17 | C15 | O16 | 110.0° | 109.5° |
| C15 | C17 | C18 | 110.9° | 109.5° |
| C15 | C17 | H5 | 109.1° | 109.5° |
| C15 | C17 | H6 | 109.1° | 109.5° |
| C15 | O16 | H17 | 109.5° | 114.0° |
| C8 | C9 | C10 | 116.0° | 115.2° |
| C9 | C8 | C7 | 127.9° | 125.0° |
| C9 | C8 | S30 | 109.3° | 110.0° |
| C8 | C9 | H13 | 122.0° | 122.4° |
| C9 | C10 | N11 | 127.0° | 127.6° |
| C9 | C10 | C29 | 113.2° | 113.6° |
| C10 | C9 | H13 | 122.0° | 122.4° |
| C8 | C7 | C6 | 123.1° | 126.3° |
| C7 | C8 | S30 | 122.8° | 125.0° |
| C7 | C6 | N5 | 108.3° | 108.1° |
| C7 | C6 | H2 | 125.9° | 125.9° |
| N5 | C6 | H2 | 125.8° | 125.9° |
| C10 | N11 | C12 | 119.8° | 116.5° |
| N11 | C10 | C29 | 119.8° | 118.8° |
| C10 | N11 | H14 | 106.9° | 121.8° |
| N11 | C12 | C13 | 111.2° | 108.9° |
| N11 | C12 | C18 | 107.2° | 108.8° |
| N11 | C12 | N26 | 114.3° | 111.0° |
| C12 | N11 | H14 | 106.8° | 121.8° |
| C17 | C18 | C12 | 112.6° | 109.4° |
| C18 | C17 | H5 | 109.1° | 109.5° |
| C18 | C17 | H6 | 109.1° | 109.4° |
| C17 | C18 | H18 | 108.7° | 109.4° |
| C17 | C18 | H19 | 108.7° | 109.5° |
| C13 | C12 | C18 | 110.8° | 109.2° |
| C13 | C12 | N26 | 111.6° | 109.4° |
| C12 | C13 | H3 | 108.8° | 109.5° |
| C12 | C13 | H4 | 108.8° | 109.5° |
| C8 | S30 | C29 | 91.9° | 91.4° |
| C10 | C29 | S30 | 109.6° | 109.9° |
| C10 | C29 | C27 | 121.7° | 121.6° |
| C18 | C12 | N26 | 101.1° | 109.4° |
| C12 | C18 | H18 | 108.7° | 109.5° |
| C12 | C18 | H19 | 108.7° | 109.6° |
| C12 | N26 | C27 | 123.9° | 122.2° |
| C12 | N26 | H21 | 118.0° | 118.9° |
| S30 | C29 | C27 | 128.6° | 128.6° |
| C29 | C27 | N26 | 118.8° | 117.7° |
| C29 | C27 | O28 | 121.6° | 121.1° |
| N26 | C27 | O28 | 119.6° | 121.2° |
| C27 | N26 | H21 | 118.0° | 118.9° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.4° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C22 | C21 | C24 | 180.0° | 180.0° |
| F23 | C22 | C21 | C20 | 180.0° | 180.0° |
| F23 | C22 | C24 | C25 | 180.0° | 179.9° |
| F23 | C22 | C21 | H8 | 0.0° | 0.0° |
| F23 | C22 | C24 | H9 | 0.0° | 0.0° |
| C22 | C21 | C20 | H8 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.6° | 0.0° |
| C21 | C22 | C24 | C25 | 0.0° | 0.0° |
| C22 | C21 | C20 | H7 | 179.4° | 179.8° |
| C21 | C22 | C24 | H9 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 0.0° | 0.0° |
| C21 | C20 | C19 | H7 | 180.0° | 179.8° |
| C21 | C20 | C19 | C25 | 1.1° | 0.0° |
| C21 | C20 | C19 | C15 | 178.7° | 179.7° |
| C22 | C24 | C25 | H9 | 180.0° | 180.0° |
| C22 | C24 | C25 | C19 | 0.5° | 0.1° |
| C24 | C22 | C21 | H8 | 179.9° | 180.0° |
| C22 | C24 | C25 | H20 | 179.4° | 180.0° |
| C20 | C19 | C25 | C24 | 1.1° | 0.1° |
| C20 | C19 | C25 | C15 | 177.6° | 179.7° |
| C20 | C19 | C15 | C14 | 41.6° | 90.0° |
| C20 | C19 | C15 | C17 | 77.8° | 150.0° |
| C20 | C19 | C15 | O16 | 164.1° | 30.0° |
| C19 | C20 | C21 | H8 | 179.4° | 180.0° |
| C20 | C19 | C25 | H20 | 178.9° | 180.0° |
| C1 | C2 | N3 | C7 | 179.3° | 180.0° |
| C1 | C2 | N3 | N5 | 180.0° | 180.0° |
| C1 | C2 | C7 | C8 | 1.4° | 0.2° |
| C1 | C2 | C7 | C6 | 179.7° | 179.8° |
| C1 | C2 | N3 | H1 | 0.0° | 0.2° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C24 | C25 | C19 | H20 | 180.0° | 179.9° |
| C24 | C25 | C19 | C15 | 178.7° | 179.8° |
| C25 | C19 | C15 | C14 | 140.8° | 89.7° |
| C25 | C19 | C15 | C17 | 99.8° | 30.3° |
| C25 | C19 | C15 | O16 | 18.3° | 150.3° |
| C25 | C19 | C20 | H7 | 178.9° | 179.7° |
| C19 | C25 | C24 | H9 | 179.4° | 180.0° |
| C19 | C15 | C14 | C17 | 116.2° | 120.0° |
| C19 | C15 | C14 | O16 | 123.6° | 120.0° |
| C19 | C15 | C14 | C13 | 175.0° | 179.9° |
| C19 | C15 | C17 | O16 | 118.5° | 120.0° |
| C19 | C15 | C17 | C18 | 178.9° | 179.9° |
| C19 | C15 | C17 | H5 | 58.7° | 60.1° |
| C19 | C15 | C17 | H6 | 60.9° | 59.9° |
| C15 | C19 | C20 | H7 | 1.3° | 0.0° |
| C19 | C15 | C14 | H15 | 54.9° | 60.1° |
| C19 | C15 | C14 | H16 | 64.9° | 59.9° |
| C19 | C15 | O16 | H17 | 180.0° | 60.0° |
| C15 | C19 | C25 | H20 | 1.2° | 0.3° |
| C2 | N3 | N5 | H1 | 180.0° | 179.8° |
| N3 | C2 | C7 | C8 | 179.3° | 179.8° |
| N3 | C2 | C7 | C6 | 1.0° | 0.3° |
| C2 | N3 | N5 | C6 | 0.2° | 0.2° |
| N3 | C2 | C1 | H10 | 89.6° | 90.0° |
| N3 | C2 | C1 | H11 | 150.4° | 150.0° |
| N3 | C2 | C1 | H12 | 30.4° | 30.0° |
| C7 | C2 | N3 | N5 | 0.7° | 0.0° |
| C2 | C7 | C8 | C9 | 3.4° | 130.3° |
| C2 | C7 | C8 | C6 | 178.1° | 180.0° |
| C2 | C7 | C6 | N5 | 0.9° | 0.4° |
| C2 | C7 | C8 | S30 | 177.9° | 50.0° |
| C7 | C2 | N3 | H1 | 179.3° | 179.8° |
| C2 | C7 | C6 | H2 | 179.1° | 180.0° |
| C7 | C2 | C1 | H10 | 89.5° | 89.9° |
| C7 | C2 | C1 | H11 | 30.5° | 30.0° |
| C7 | C2 | C1 | H12 | 150.5° | 150.0° |
| N3 | N5 | C6 | C7 | 0.5° | 0.4° |
| N3 | N5 | C6 | H2 | 179.6° | 179.9° |
| C15 | C14 | C13 | H15 | 120.2° | 120.0° |
| C15 | C14 | C13 | H16 | 120.2° | 120.0° |
| C14 | C15 | C17 | O16 | 119.3° | 120.0° |
| C14 | C15 | C17 | C18 | 58.9° | 59.9° |
| C15 | C14 | C13 | C12 | 56.1° | 60.1° |
| C15 | C14 | C13 | H3 | 176.5° | 59.8° |
| C15 | C14 | C13 | H4 | 64.3° | 179.9° |
| C14 | C15 | C17 | H5 | 179.1° | 179.9° |
| C14 | C15 | C17 | H6 | 61.3° | 60.0° |
| C15 | C14 | H15 | H16 | 119.6° | 120.0° |
| C14 | C15 | O16 | H17 | 54.4° | 60.0° |
| C13 | C14 | C15 | C17 | 58.8° | 59.9° |
| C13 | C14 | C15 | O16 | 61.4° | 60.1° |
| C14 | C13 | C12 | N11 | 67.2° | 58.5° |
| C14 | C13 | C12 | H3 | 120.4° | 120.0° |
| C14 | C13 | C12 | H4 | 120.4° | 120.0° |
| C14 | C13 | C12 | C18 | 52.0° | 60.3° |
| C14 | C13 | C12 | N26 | 163.8° | 180.0° |
| C14 | C13 | H3 | H4 | 118.8° | 120.1° |
| C13 | C14 | H15 | H16 | 119.6° | 120.0° |
| C15 | C17 | C18 | H5 | 120.2° | 120.0° |
| C15 | C17 | C18 | H6 | 120.2° | 120.0° |
| C15 | C17 | C18 | C12 | 56.1° | 60.2° |
| C15 | C17 | H5 | H6 | 119.4° | 120.0° |
| C17 | C15 | C14 | H15 | 61.3° | 179.9° |
| C17 | C15 | C14 | H16 | 178.9° | 60.1° |
| C17 | C15 | O16 | H17 | 65.5° | 180.0° |
| C15 | C17 | C18 | H18 | 64.3° | 59.8° |
| C15 | C17 | C18 | H19 | 176.6° | 179.7° |
| O16 | C15 | C17 | C18 | 60.4° | 60.0° |
| O16 | C15 | C17 | H5 | 59.8° | 60.0° |
| O16 | C15 | C17 | H6 | 179.4° | 180.0° |
| O16 | C15 | C14 | H15 | 178.5° | 59.9° |
| O16 | C15 | C14 | H16 | 58.7° | 179.9° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C9 | C8 | C7 | S30 | 178.6° | 179.7° |
| C9 | C8 | C7 | C6 | 174.7° | 49.8° |
| C8 | C9 | C10 | N11 | 178.8° | 179.4° |
| C8 | C9 | C10 | C29 | 1.5° | 0.3° |
| C9 | C8 | S30 | C29 | 0.2° | 0.1° |
| C10 | C9 | C8 | C7 | 179.8° | 180.0° |
| C9 | C10 | N11 | C29 | 177.2° | 179.7° |
| C9 | C10 | N11 | C12 | 173.2° | 154.4° |
| C10 | C9 | C8 | S30 | 1.0° | 0.3° |
| C9 | C10 | C29 | S30 | 1.2° | 0.2° |
| C9 | C10 | C29 | C27 | 178.5° | 179.7° |
| C9 | C10 | N11 | H14 | 65.3° | 25.6° |
| C8 | C7 | C6 | N5 | 179.4° | 179.6° |
| C7 | C8 | S30 | C29 | 179.1° | 179.9° |
| C8 | C7 | C6 | H2 | 0.7° | 0.0° |
| C7 | C8 | C9 | H13 | 0.2° | 0.0° |
| C7 | C6 | N5 | H2 | 180.0° | 179.6° |
| C6 | C7 | C8 | S30 | 4.0° | 130.0° |
| C6 | N5 | N3 | H1 | 179.9° | 179.9° |
| C10 | N11 | C12 | H14 | 121.5° | 179.9° |
| C10 | N11 | C12 | C13 | 142.6° | 161.0° |
| C10 | N11 | C12 | C18 | 96.1° | 80.0° |
| C10 | N11 | C12 | N26 | 15.1° | 40.5° |
| N11 | C10 | C29 | S30 | 178.7° | 179.6° |
| N11 | C10 | C29 | C27 | 1.0° | 0.6° |
| N11 | C10 | C9 | H13 | 1.2° | 0.5° |
| N11 | C12 | C18 | C17 | 69.5° | 58.5° |
| N11 | C12 | C13 | C18 | 119.2° | 118.8° |
| N11 | C12 | C13 | N26 | 129.0° | 121.5° |
| C12 | N11 | C10 | C29 | 9.6° | 25.9° |
| N11 | C12 | C18 | N26 | 120.0° | 121.4° |
| N11 | C12 | N26 | C27 | 13.5° | 33.8° |
| N11 | C12 | C13 | H3 | 53.2° | 178.5° |
| N11 | C12 | C13 | H4 | 172.4° | 61.6° |
| N11 | C12 | C18 | H18 | 170.1° | 178.5° |
| N11 | C12 | C18 | H19 | 51.0° | 61.5° |
| N11 | C12 | N26 | H21 | 166.5° | 146.2° |
| C17 | C18 | C12 | C13 | 52.1° | 60.3° |
| C17 | C18 | C12 | H18 | 120.5° | 120.0° |
| C17 | C18 | C12 | H19 | 120.5° | 120.0° |
| C17 | C18 | C12 | N26 | 170.5° | 179.9° |
| C18 | C17 | H5 | H6 | 119.4° | 120.0° |
| C17 | C18 | H18 | H19 | 118.6° | 119.9° |
| C13 | C12 | C18 | N26 | 118.5° | 119.8° |
| C13 | C12 | N26 | C27 | 140.8° | 154.1° |
| C12 | C13 | H3 | H4 | 118.8° | 120.0° |
| C13 | C12 | N11 | H14 | 21.2° | 18.9° |
| C12 | C13 | C14 | H15 | 64.0° | 179.8° |
| C12 | C13 | C14 | H16 | 176.3° | 59.9° |
| C13 | C12 | C18 | H18 | 68.4° | 59.6° |
| C13 | C12 | C18 | H19 | 172.6° | 179.7° |
| C13 | C12 | N26 | H21 | 39.2° | 25.9° |
| C8 | S30 | C29 | C10 | 0.5° | 0.0° |
| C8 | S30 | C29 | C27 | 179.2° | 179.8° |
| S30 | C8 | C9 | H13 | 179.0° | 179.8° |
| C10 | C29 | S30 | C27 | 179.7° | 179.8° |
| C10 | C29 | C27 | N26 | 1.2° | 7.6° |
| C10 | C29 | C27 | O28 | 177.6° | 172.4° |
| C29 | C10 | C9 | H13 | 178.5° | 179.8° |
| C29 | C10 | N11 | H14 | 111.8° | 154.1° |
| C18 | C12 | N26 | C27 | 101.3° | 86.3° |
| C18 | C12 | C13 | H3 | 172.4° | 59.7° |
| C18 | C12 | C13 | H4 | 68.4° | 179.7° |
| C12 | C18 | C17 | H5 | 176.3° | 179.8° |
| C12 | C18 | C17 | H6 | 64.1° | 59.8° |
| C18 | C12 | N11 | H14 | 142.5° | 100.1° |
| C12 | C18 | H18 | H19 | 118.6° | 120.1° |
| C18 | C12 | N26 | H21 | 78.6° | 93.7° |
| C12 | N26 | C27 | C29 | 5.6° | 10.5° |
| C12 | N26 | C27 | H21 | 180.0° | 180.0° |
| C12 | N26 | C27 | O28 | 175.6° | 169.4° |
| N26 | C12 | C13 | H3 | 75.7° | 60.1° |
| N26 | C12 | C13 | H4 | 43.5° | 59.9° |
| N26 | C12 | N11 | H14 | 106.4° | 139.5° |
| N26 | C12 | C18 | H18 | 50.1° | 60.1° |
| N26 | C12 | C18 | H19 | 69.0° | 59.9° |
| S30 | C29 | C27 | N26 | 179.1° | 172.2° |
| S30 | C29 | C27 | O28 | 2.1° | 7.8° |
| C29 | C27 | N26 | O28 | 178.8° | 180.0° |
| C29 | C27 | N26 | H21 | 174.4° | 169.5° |
| O28 | C27 | N26 | H21 | 4.4° | 10.6° |
| H3 | C13 | C14 | H15 | 56.4° | 60.2° |
| H3 | C13 | C14 | H16 | 63.3° | 179.8° |
| H4 | C13 | C14 | H15 | 175.6° | 59.8° |
| H4 | C13 | C14 | H16 | 55.9° | 60.1° |
| H5 | C17 | C18 | H18 | 55.9° | 60.2° |
| H5 | C17 | C18 | H19 | 63.2° | 59.7° |
| H6 | C17 | C18 | H18 | 175.5° | 179.8° |
| H6 | C17 | C18 | H19 | 56.4° | 60.3° |
| H7 | C20 | C21 | H8 | 0.6° | 0.3° |
| H9 | C24 | C25 | H20 | 0.6° | 0.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
