OFB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C21 | sing | 1.35Å | 1.28Å | |
| C21 | C22 | doub | 1.38Å | 1.31Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.32Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.32Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.34Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.33Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.33Å | Aromatic |
| C19 | O04 | sing | 1.36Å | 1.35Å | |
| O06 | S01 | doub | 1.42Å | 1.39Å | |
| O04 | S01 | sing | 1.52Å | 1.60Å | |
| S01 | O05 | doub | 1.42Å | 1.38Å | |
| S01 | C18 | sing | 1.81Å | 1.86Å | |
| C18 | C17 | sing | 1.57Å | 1.54Å | |
| C18 | C09 | sing | 1.56Å | 1.53Å | |
| C17 | C16 | sing | 1.56Å | 1.52Å | |
| C09 | O03 | sing | 1.47Å | 1.37Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.33Å | Aromatic |
| O03 | C16 | sing | 1.47Å | 1.38Å | |
| O02 | C13 | sing | 1.36Å | 1.33Å | |
| C11 | C10 | sing | 1.40Å | 1.33Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | C08 | sing | 1.47Å | 1.33Å | |
| C10 | C15 | doub | 1.40Å | 1.34Å | Aromatic |
| C16 | C07 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | doub | 1.36Å | 1.35Å | |
| C07 | C04 | sing | 1.47Å | 1.34Å | |
| C04 | C03 | doub | 1.40Å | 1.35Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.34Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.32Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.34Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.34Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.33Å | Aromatic |
| C01 | O01 | sing | 1.36Å | 1.33Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| O01 | H5 | sing | 0.97Å | 0.95Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| O02 | H11 | sing | 0.97Å | 0.95Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C21 | C22 | 121.6° | 120.0° |
| F01 | C21 | C20 | 118.9° | 120.0° |
| C22 | C21 | C20 | 119.5° | 120.0° |
| C21 | C22 | C23 | 118.3° | 120.1° |
| C21 | C22 | H17 | 120.9° | 119.9° |
| C21 | C20 | C19 | 124.6° | 119.9° |
| C21 | C20 | H16 | 117.7° | 120.0° |
| C22 | C23 | C24 | 121.5° | 120.1° |
| C23 | C22 | H17 | 120.9° | 120.0° |
| C22 | C23 | H18 | 119.3° | 119.9° |
| C20 | C19 | C24 | 114.1° | 119.9° |
| C20 | C19 | O04 | 125.2° | 120.1° |
| C19 | C20 | H16 | 117.7° | 120.0° |
| C23 | C24 | C19 | 122.1° | 120.0° |
| C24 | C23 | H18 | 119.3° | 120.0° |
| C23 | C24 | H19 | 119.0° | 120.0° |
| C24 | C19 | O04 | 120.7° | 120.1° |
| C19 | C24 | H19 | 118.9° | 120.0° |
| C19 | O04 | S01 | 114.3° | 114.0° |
| O06 | S01 | O04 | 115.1° | 104.3° |
| O06 | S01 | O05 | 119.3° | 121.0° |
| O06 | S01 | C18 | 98.5° | 110.5° |
| O04 | S01 | O05 | 121.0° | 104.3° |
| O04 | S01 | C18 | 94.9° | 104.4° |
| O05 | S01 | C18 | 98.1° | 110.6° |
| S01 | C18 | C17 | 117.4° | 110.9° |
| S01 | C18 | C09 | 113.2° | 111.5° |
| S01 | C18 | H15 | 106.6° | 110.9° |
| C17 | C18 | C09 | 99.1° | 102.2° |
| C18 | C17 | C16 | 99.6° | 101.2° |
| C18 | C17 | H13 | 111.9° | 112.0° |
| C18 | C17 | H14 | 111.9° | 110.6° |
| C17 | C18 | H15 | 110.2° | 110.9° |
| C18 | C09 | O03 | 101.6° | 101.1° |
| C18 | C09 | C08 | 107.7° | 105.3° |
| C18 | C09 | H6 | 113.0° | 116.3° |
| C09 | C18 | H15 | 110.3° | 110.1° |
| C17 | C16 | O03 | 100.7° | 101.9° |
| C17 | C16 | C07 | 107.5° | 105.1° |
| C17 | C16 | H12 | 112.9° | 115.6° |
| C16 | C17 | H13 | 111.9° | 110.9° |
| C16 | C17 | H14 | 111.9° | 110.9° |
| O03 | C09 | C08 | 104.6° | 100.7° |
| C09 | O03 | C16 | 95.3° | 96.9° |
| O03 | C09 | H6 | 115.9° | 115.9° |
| C09 | C08 | C10 | 117.0° | 127.0° |
| C09 | C08 | C07 | 104.1° | 106.0° |
| C08 | C09 | H6 | 113.0° | 115.4° |
| C11 | C12 | C13 | 121.4° | 120.1° |
| C12 | C11 | C10 | 122.2° | 119.9° |
| C12 | C11 | H7 | 118.9° | 120.1° |
| C11 | C12 | H8 | 119.3° | 119.9° |
| C12 | C13 | O02 | 122.0° | 119.9° |
| C12 | C13 | C14 | 117.9° | 120.2° |
| C13 | C12 | H8 | 119.3° | 120.0° |
| O03 | C16 | C07 | 106.4° | 100.5° |
| O03 | C16 | H12 | 115.5° | 116.0° |
| O02 | C13 | C14 | 120.0° | 119.9° |
| C13 | O02 | H11 | 109.5° | 114.0° |
| C11 | C10 | C08 | 121.3° | 120.1° |
| C11 | C10 | C15 | 115.3° | 119.8° |
| C10 | C11 | H7 | 118.9° | 120.1° |
| C13 | C14 | C15 | 120.0° | 120.1° |
| C13 | C14 | H9 | 120.0° | 120.0° |
| C14 | C15 | C10 | 123.1° | 119.9° |
| C15 | C14 | H9 | 120.0° | 119.9° |
| C14 | C15 | H10 | 118.5° | 120.1° |
| C08 | C10 | C15 | 123.0° | 120.1° |
| C10 | C08 | C07 | 138.5° | 127.0° |
| C10 | C15 | H10 | 118.4° | 120.0° |
| C16 | C07 | C08 | 101.8° | 106.0° |
| C16 | C07 | C04 | 123.0° | 127.0° |
| C07 | C16 | H12 | 112.9° | 115.7° |
| C08 | C07 | C04 | 135.2° | 127.0° |
| C07 | C04 | C03 | 123.0° | 120.1° |
| C07 | C04 | C05 | 123.7° | 120.2° |
| C03 | C04 | C05 | 113.3° | 119.7° |
| C04 | C03 | C02 | 124.3° | 119.9° |
| C04 | C03 | H2 | 117.8° | 120.1° |
| C04 | C05 | C06 | 123.6° | 119.9° |
| C04 | C05 | H3 | 118.2° | 120.0° |
| C03 | C02 | C01 | 121.0° | 120.1° |
| C03 | C02 | H1 | 119.5° | 120.0° |
| C02 | C03 | H2 | 117.8° | 120.0° |
| C05 | C06 | C01 | 121.0° | 120.1° |
| C06 | C05 | H3 | 118.2° | 120.0° |
| C05 | C06 | H4 | 119.5° | 120.0° |
| C02 | C01 | C06 | 116.7° | 120.2° |
| C02 | C01 | O01 | 122.4° | 119.9° |
| C01 | C02 | H1 | 119.5° | 119.9° |
| C06 | C01 | O01 | 120.8° | 119.9° |
| C01 | C06 | H4 | 119.5° | 120.0° |
| C01 | O01 | H5 | 109.5° | 114.0° |
| H13 | C17 | H14 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C21 | C22 | C20 | 179.5° | 180.0° |
| F01 | C21 | C22 | C23 | 179.8° | 180.0° |
| F01 | C21 | C20 | C19 | 179.6° | 180.0° |
| F01 | C21 | C20 | H16 | 0.4° | 0.1° |
| F01 | C21 | C22 | H17 | 0.2° | 0.0° |
| C21 | C22 | C23 | H17 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C20 | H16 | 179.9° | 180.0° |
| C21 | C22 | C23 | H18 | 179.6° | 180.0° |
| C20 | C21 | C22 | C23 | 0.7° | 0.0° |
| C21 | C20 | C19 | H16 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 0.9° | 0.0° |
| C21 | C20 | C19 | O04 | 179.5° | 179.7° |
| C20 | C21 | C22 | H17 | 179.3° | 180.0° |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.6° | 0.0° |
| C22 | C23 | C24 | H19 | 179.4° | 179.7° |
| C20 | C19 | C24 | C23 | 1.2° | 0.0° |
| C20 | C19 | C24 | O04 | 178.7° | 179.7° |
| C20 | C19 | O04 | S01 | 38.3° | 88.9° |
| C20 | C19 | C24 | H19 | 178.8° | 179.7° |
| C23 | C24 | C19 | H19 | 180.0° | 179.7° |
| C23 | C24 | C19 | O04 | 179.9° | 179.7° |
| C24 | C23 | C22 | H17 | 179.6° | 180.0° |
| C24 | C19 | O04 | S01 | 143.2° | 90.8° |
| C24 | C19 | C20 | H16 | 179.2° | 180.0° |
| C19 | C24 | C23 | H18 | 179.4° | 180.0° |
| C19 | O04 | S01 | O06 | 113.9° | 41.5° |
| C19 | O04 | S01 | O05 | 42.0° | 169.4° |
| C19 | O04 | S01 | C18 | 144.4° | 74.5° |
| O04 | C19 | C20 | H16 | 0.5° | 0.3° |
| O04 | C19 | C24 | H19 | 0.1° | 0.0° |
| O06 | S01 | O04 | O05 | 155.8° | 127.8° |
| O06 | S01 | O04 | C18 | 101.7° | 116.1° |
| O06 | S01 | O05 | C18 | 104.5° | 131.5° |
| O06 | S01 | C18 | C17 | 68.7° | 170.9° |
| O06 | S01 | C18 | C09 | 176.7° | 75.9° |
| O06 | S01 | C18 | H15 | 55.3° | 47.2° |
| O04 | S01 | O05 | C18 | 100.7° | 111.7° |
| O04 | S01 | C18 | C17 | 175.0° | 59.3° |
| O04 | S01 | C18 | C09 | 60.4° | 172.5° |
| O04 | S01 | C18 | H15 | 61.0° | 64.4° |
| O05 | S01 | C18 | C17 | 52.7° | 52.4° |
| O05 | S01 | C18 | C09 | 61.9° | 60.8° |
| O05 | S01 | C18 | H15 | 176.8° | 176.1° |
| S01 | C18 | C17 | C09 | 122.1° | 119.0° |
| S01 | C18 | C17 | H15 | 122.2° | 123.7° |
| S01 | C18 | C09 | H15 | 119.3° | 123.5° |
| S01 | C18 | C17 | C16 | 123.5° | 118.1° |
| S01 | C18 | C09 | O03 | 88.8° | 83.1° |
| S01 | C18 | C09 | C08 | 161.6° | 172.5° |
| S01 | C18 | C09 | H6 | 36.0° | 43.3° |
| S01 | C18 | C17 | H13 | 5.1° | 123.6° |
| S01 | C18 | C17 | H14 | 118.2° | 0.6° |
| C17 | C18 | C09 | H15 | 115.6° | 117.9° |
| C18 | C17 | C16 | H13 | 118.4° | 119.0° |
| C18 | C17 | C16 | H14 | 118.4° | 117.4° |
| C17 | C18 | C09 | O03 | 36.3° | 35.5° |
| C17 | C18 | C09 | C08 | 73.2° | 69.0° |
| C18 | C17 | C16 | O03 | 38.2° | 34.0° |
| C18 | C17 | C16 | C07 | 72.9° | 70.4° |
| C17 | C18 | C09 | H6 | 161.2° | 161.9° |
| C18 | C17 | C16 | H12 | 161.9° | 160.8° |
| C18 | C17 | H13 | H14 | 124.6° | 124.1° |
| C09 | C18 | C17 | C16 | 1.3° | 0.8° |
| C18 | C09 | O03 | C08 | 111.9° | 108.1° |
| C18 | C09 | O03 | H6 | 122.9° | 126.6° |
| C18 | C09 | C08 | H6 | 125.5° | 129.6° |
| C18 | C09 | O03 | C16 | 62.1° | 57.3° |
| C18 | C09 | C08 | C10 | 100.5° | 107.5° |
| C18 | C09 | C08 | C07 | 73.6° | 72.6° |
| C09 | C18 | C17 | H13 | 117.1° | 117.4° |
| C09 | C18 | C17 | H14 | 119.7° | 118.4° |
| C17 | C16 | O03 | C09 | 62.8° | 57.2° |
| C17 | C16 | O03 | C07 | 112.0° | 108.0° |
| C17 | C16 | O03 | H12 | 122.0° | 126.5° |
| C17 | C16 | C07 | H12 | 125.2° | 128.8° |
| C17 | C16 | C07 | C08 | 77.7° | 73.0° |
| C17 | C16 | C07 | C04 | 103.0° | 106.7° |
| C16 | C17 | H13 | H14 | 124.6° | 123.7° |
| C16 | C17 | C18 | H15 | 114.3° | 118.2° |
| O03 | C09 | C08 | H6 | 127.0° | 125.6° |
| O03 | C09 | C08 | C10 | 152.0° | 147.8° |
| C09 | O03 | C16 | C07 | 49.2° | 50.8° |
| O03 | C09 | C08 | C07 | 33.9° | 32.2° |
| C09 | O03 | C16 | H12 | 175.2° | 176.3° |
| O03 | C09 | C18 | H15 | 151.9° | 153.4° |
| C08 | C09 | O03 | C16 | 49.8° | 50.7° |
| C09 | C08 | C10 | C11 | 40.2° | 65.3° |
| C09 | C08 | C10 | C07 | 171.4° | 180.0° |
| C09 | C08 | C10 | C15 | 132.0° | 115.0° |
| C09 | C08 | C07 | C16 | 2.3° | 0.2° |
| C09 | C08 | C07 | C04 | 178.4° | 180.0° |
| C08 | C09 | C18 | H15 | 42.3° | 49.0° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | O02 | 179.7° | 180.0° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | C08 | 175.7° | 180.0° |
| C12 | C11 | C10 | C15 | 2.9° | 0.2° |
| C12 | C13 | O02 | C14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.7° | 0.1° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C12 | C11 | H7 | 178.3° | 180.0° |
| C12 | C13 | C14 | H9 | 179.9° | 180.0° |
| C12 | C13 | O02 | H11 | 180.0° | 90.0° |
| O03 | C16 | C07 | H12 | 127.6° | 125.7° |
| O03 | C16 | C07 | C08 | 29.5° | 32.5° |
| O03 | C16 | C07 | C04 | 149.8° | 147.8° |
| C16 | O03 | C09 | H6 | 175.0° | 176.0° |
| O03 | C16 | C17 | H13 | 80.2° | 153.0° |
| O03 | C16 | C17 | H14 | 156.6° | 83.3° |
| O02 | C13 | C14 | C15 | 179.8° | 179.7° |
| O02 | C13 | C12 | H8 | 0.3° | 0.1° |
| O02 | C13 | C14 | H9 | 0.2° | 0.1° |
| C11 | C10 | C15 | C14 | 2.8° | 0.5° |
| C11 | C10 | C08 | C15 | 172.2° | 179.7° |
| C11 | C10 | C08 | C07 | 148.4° | 114.7° |
| C10 | C11 | C12 | H8 | 178.3° | 180.0° |
| C11 | C10 | C15 | H10 | 177.2° | 179.8° |
| C13 | C14 | C15 | H9 | 180.0° | 179.8° |
| C13 | C14 | C15 | C10 | 1.6° | 0.5° |
| C14 | C13 | C12 | H8 | 179.8° | 179.9° |
| C13 | C14 | C15 | H10 | 178.4° | 179.7° |
| C14 | C13 | O02 | H11 | 0.1° | 90.0° |
| C14 | C15 | C10 | C08 | 175.5° | 179.8° |
| C14 | C15 | C10 | H10 | 180.0° | 179.8° |
| C10 | C08 | C07 | C16 | 174.4° | 179.8° |
| C10 | C08 | C07 | C04 | 6.3° | 0.1° |
| C10 | C08 | C09 | H6 | 25.0° | 22.2° |
| C08 | C10 | C11 | H7 | 4.4° | 0.0° |
| C08 | C10 | C15 | H10 | 4.5° | 0.0° |
| C15 | C10 | C08 | C07 | 39.3° | 65.0° |
| C15 | C10 | C11 | H7 | 177.2° | 179.8° |
| C10 | C15 | C14 | H9 | 178.5° | 179.7° |
| C16 | C07 | C08 | C04 | 179.2° | 179.7° |
| C16 | C07 | C04 | C03 | 28.1° | 115.3° |
| C16 | C07 | C04 | C05 | 151.4° | 64.7° |
| C07 | C16 | C17 | H13 | 168.7° | 48.5° |
| C07 | C16 | C17 | H14 | 45.4° | 172.2° |
| C08 | C07 | C04 | C03 | 152.8° | 65.0° |
| C08 | C07 | C04 | C05 | 27.8° | 115.0° |
| C07 | C08 | C09 | H6 | 160.9° | 157.8° |
| C08 | C07 | C16 | H12 | 157.2° | 158.2° |
| C07 | C04 | C03 | C05 | 179.5° | 180.0° |
| C07 | C04 | C03 | C02 | 179.1° | 179.9° |
| C07 | C04 | C05 | C06 | 179.7° | 179.8° |
| C07 | C04 | C03 | H2 | 0.9° | 0.0° |
| C07 | C04 | C05 | H3 | 0.4° | 0.0° |
| C04 | C07 | C16 | H12 | 22.2° | 22.1° |
| C04 | C03 | C02 | H2 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.2° |
| C04 | C03 | C02 | C01 | 0.3° | 0.1° |
| C04 | C03 | C02 | H1 | 179.7° | 180.0° |
| C03 | C04 | C05 | H3 | 179.8° | 180.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.1° |
| C04 | C05 | C06 | H3 | 180.0° | 179.8° |
| C04 | C05 | C06 | C01 | 1.5° | 0.5° |
| C05 | C04 | C03 | H2 | 179.6° | 180.0° |
| C04 | C05 | C06 | H4 | 178.5° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 1.5° | 0.2° |
| C03 | C02 | C01 | O01 | 179.1° | 180.0° |
| C05 | C06 | C01 | C02 | 2.1° | 0.5° |
| C05 | C06 | C01 | H4 | 180.0° | 179.5° |
| C05 | C06 | C01 | O01 | 179.7° | 179.7° |
| C02 | C01 | C06 | O01 | 177.6° | 179.8° |
| C01 | C02 | C03 | H2 | 179.7° | 180.0° |
| C02 | C01 | C06 | H4 | 177.9° | 180.0° |
| C02 | C01 | O01 | H5 | 180.0° | 89.9° |
| C06 | C01 | C02 | H1 | 178.5° | 179.7° |
| C01 | C06 | C05 | H3 | 178.5° | 179.7° |
| C06 | C01 | O01 | H5 | 2.6° | 90.2° |
| O01 | C01 | C02 | H1 | 1.0° | 0.1° |
| O01 | C01 | C06 | H4 | 0.3° | 0.2° |
| H1 | C02 | C03 | H2 | 0.3° | 0.1° |
| H3 | C05 | C06 | H4 | 1.5° | 0.2° |
| H6 | C09 | C18 | H15 | 83.2° | 80.2° |
| H7 | C11 | C12 | H8 | 1.7° | 0.1° |
| H9 | C14 | C15 | H10 | 1.6° | 0.1° |
| H12 | C16 | C17 | H13 | 43.5° | 80.3° |
| H12 | C16 | C17 | H14 | 79.7° | 43.4° |
| H13 | C17 | C18 | H15 | 127.3° | 0.0° |
| H14 | C17 | C18 | H15 | 4.1° | 124.2° |
| H17 | C22 | C23 | H18 | 0.4° | 0.0° |
| H18 | C23 | C24 | H19 | 0.6° | 0.3° |
