OBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.34Å | Aromatic |
| F01 | C15 | sing | 1.35Å | 1.32Å | |
| C13 | C12 | sing | 1.38Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.34Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.35Å | Aromatic |
| C16 | O03 | sing | 1.36Å | 1.37Å | |
| O01 | S01 | doub | 1.42Å | 1.46Å | |
| O03 | S01 | sing | 1.52Å | 1.67Å | |
| S01 | O02 | doub | 1.42Å | 1.46Å | |
| S01 | C22 | sing | 1.81Å | 1.86Å | |
| C22 | C21 | sing | 1.55Å | 1.55Å | |
| C22 | C23 | sing | 1.56Å | 1.54Å | |
| C21 | C19 | sing | 1.56Å | 1.53Å | |
| C23 | O06 | sing | 1.47Å | 1.41Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| O06 | C19 | sing | 1.47Å | 1.40Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C06 | C07 | doub | 1.38Å | 1.34Å | Aromatic |
| C06 | C17 | sing | 1.40Å | 1.35Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.34Å | Aromatic |
| C24 | C17 | sing | 1.47Å | 1.35Å | |
| C24 | C20 | doub | 1.36Å | 1.35Å | |
| C17 | C10 | doub | 1.40Å | 1.35Å | Aromatic |
| C08 | O04 | sing | 1.36Å | 1.36Å | |
| C08 | C09 | doub | 1.39Å | 1.34Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.34Å | Aromatic |
| C20 | C18 | sing | 1.47Å | 1.35Å | |
| C18 | C05 | doub | 1.40Å | 1.35Å | Aromatic |
| C18 | C01 | sing | 1.40Å | 1.35Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.34Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.34Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.34Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.34Å | Aromatic |
| C03 | O05 | sing | 1.36Å | 1.36Å | |
| O04 | H1 | sing | 0.97Å | 0.95Å | |
| O05 | H2 | sing | 0.97Å | 0.95Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | C12 | 119.2° | 120.1° |
| C14 | C13 | H13 | 120.4° | 119.9° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | F01 | 119.5° | 120.0° |
| C14 | C15 | C16 | 121.5° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| F01 | C15 | C16 | 119.0° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.2° |
| C13 | C12 | H12 | 119.9° | 119.9° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| C15 | C16 | C11 | 117.3° | 119.8° |
| C15 | C16 | O03 | 122.0° | 120.1° |
| C12 | C11 | C16 | 121.7° | 119.9° |
| C12 | C11 | H11 | 119.2° | 120.1° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C11 | C16 | O03 | 120.7° | 120.1° |
| C16 | C11 | H11 | 119.2° | 120.0° |
| C16 | O03 | S01 | 113.0° | 114.0° |
| O01 | S01 | O03 | 117.0° | 104.2° |
| O01 | S01 | O02 | 121.4° | 121.1° |
| O01 | S01 | C22 | 96.5° | 110.5° |
| O03 | S01 | O02 | 117.7° | 104.3° |
| O03 | S01 | C22 | 95.0° | 104.4° |
| O02 | S01 | C22 | 98.3° | 110.6° |
| S01 | C22 | C21 | 115.6° | 110.9° |
| S01 | C22 | C23 | 115.4° | 110.9° |
| S01 | C22 | H19 | 106.4° | 110.8° |
| C21 | C22 | C23 | 99.6° | 102.0° |
| C22 | C21 | C19 | 100.7° | 101.9° |
| C22 | C21 | H17 | 111.6° | 110.9° |
| C22 | C21 | H18 | 111.6° | 111.0° |
| C21 | C22 | H19 | 109.9° | 110.9° |
| C22 | C23 | O06 | 103.1° | 101.0° |
| C22 | C23 | C24 | 103.2° | 105.1° |
| C23 | C22 | H19 | 110.0° | 111.0° |
| C22 | C23 | H20 | 114.1° | 115.7° |
| C21 | C19 | O06 | 101.9° | 101.1° |
| C21 | C19 | C20 | 109.9° | 105.2° |
| C21 | C19 | H15 | 113.5° | 116.2° |
| C19 | C21 | H17 | 111.6° | 111.0° |
| C19 | C21 | H18 | 111.6° | 111.0° |
| O06 | C23 | C24 | 104.1° | 100.6° |
| C23 | O06 | C19 | 96.1° | 97.0° |
| O06 | C23 | H20 | 116.5° | 115.9° |
| C23 | C24 | C17 | 120.6° | 127.0° |
| C23 | C24 | C20 | 103.5° | 106.0° |
| C24 | C23 | H20 | 114.3° | 116.3° |
| O06 | C19 | C20 | 101.0° | 100.7° |
| O06 | C19 | H15 | 115.8° | 115.9° |
| C19 | C20 | C24 | 103.9° | 105.9° |
| C19 | C20 | C18 | 121.0° | 127.0° |
| C20 | C19 | H15 | 113.6° | 115.6° |
| C07 | C06 | C17 | 122.6° | 119.9° |
| C06 | C07 | C08 | 121.2° | 120.1° |
| C07 | C06 | H7 | 118.7° | 120.0° |
| C06 | C07 | H8 | 119.4° | 120.0° |
| C06 | C17 | C24 | 122.2° | 120.1° |
| C06 | C17 | C10 | 115.6° | 119.8° |
| C17 | C06 | H7 | 118.7° | 120.1° |
| C07 | C08 | O04 | 121.1° | 119.9° |
| C07 | C08 | C09 | 116.9° | 120.2° |
| C08 | C07 | H8 | 119.4° | 119.9° |
| C17 | C24 | C20 | 134.0° | 127.0° |
| C24 | C17 | C10 | 122.2° | 120.1° |
| C24 | C20 | C18 | 134.3° | 127.0° |
| C17 | C10 | C09 | 122.1° | 119.9° |
| C17 | C10 | H10 | 119.0° | 120.1° |
| O04 | C08 | C09 | 122.0° | 119.9° |
| C08 | O04 | H1 | 109.5° | 114.1° |
| C08 | C09 | C10 | 121.6° | 120.1° |
| C08 | C09 | H9 | 119.2° | 119.9° |
| C10 | C09 | H9 | 119.2° | 120.0° |
| C09 | C10 | H10 | 118.9° | 120.0° |
| C20 | C18 | C05 | 122.0° | 120.1° |
| C20 | C18 | C01 | 121.8° | 120.1° |
| C05 | C18 | C01 | 116.2° | 119.7° |
| C18 | C05 | C04 | 122.3° | 119.9° |
| C18 | C05 | H6 | 118.9° | 120.0° |
| C18 | C01 | C02 | 121.7° | 119.9° |
| C18 | C01 | H3 | 119.2° | 120.0° |
| C05 | C04 | C03 | 121.1° | 120.0° |
| C05 | C04 | H5 | 119.5° | 120.0° |
| C04 | C05 | H6 | 118.8° | 120.0° |
| C01 | C02 | C03 | 121.4° | 120.1° |
| C02 | C01 | H3 | 119.1° | 120.0° |
| C01 | C02 | H4 | 119.3° | 119.9° |
| C04 | C03 | C02 | 117.3° | 120.2° |
| C04 | C03 | O05 | 121.4° | 119.9° |
| C03 | C04 | H5 | 119.5° | 120.0° |
| C02 | C03 | O05 | 121.4° | 119.9° |
| C03 | C02 | H4 | 119.3° | 120.0° |
| C03 | O05 | H2 | 109.5° | 114.0° |
| H17 | C21 | H18 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | F01 | 179.7° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.2° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| C14 | C15 | F01 | C16 | 179.9° | 179.8° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C14 | C15 | C16 | C11 | 0.0° | 0.5° |
| C14 | C15 | C16 | O03 | 179.6° | 179.8° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| F01 | C15 | C16 | C11 | 179.9° | 179.7° |
| F01 | C15 | C16 | O03 | 0.3° | 0.1° |
| F01 | C15 | C14 | H14 | 0.3° | 0.1° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.3° | 0.2° |
| C13 | C12 | C11 | H11 | 179.7° | 180.0° |
| C12 | C13 | C14 | H14 | 179.6° | 180.0° |
| C15 | C16 | C11 | C12 | 0.3° | 0.5° |
| C15 | C16 | C11 | O03 | 179.6° | 179.7° |
| C15 | C16 | O03 | S01 | 49.3° | 95.8° |
| C15 | C16 | C11 | H11 | 179.7° | 179.7° |
| C16 | C15 | C14 | H14 | 179.6° | 179.7° |
| C12 | C11 | C16 | H11 | 180.0° | 179.8° |
| C12 | C11 | C16 | O03 | 179.9° | 179.8° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C16 | O03 | S01 | 130.3° | 84.5° |
| C16 | C11 | C12 | H12 | 179.7° | 179.8° |
| C16 | O03 | S01 | O01 | 116.4° | 40.2° |
| C16 | O03 | S01 | O02 | 41.6° | 168.0° |
| C16 | O03 | S01 | C22 | 143.6° | 75.8° |
| O03 | C16 | C11 | H11 | 0.1° | 0.0° |
| O01 | S01 | O03 | O02 | 158.0° | 127.9° |
| O01 | S01 | O03 | C22 | 99.9° | 116.0° |
| O01 | S01 | O02 | C22 | 102.9° | 131.5° |
| O01 | S01 | C22 | C21 | 45.0° | 172.9° |
| O01 | S01 | C22 | C23 | 160.5° | 74.5° |
| O01 | S01 | C22 | H19 | 77.2° | 49.2° |
| O03 | S01 | O02 | C22 | 100.1° | 111.7° |
| O03 | S01 | C22 | C21 | 162.9° | 61.3° |
| O03 | S01 | C22 | C23 | 81.5° | 173.9° |
| O03 | S01 | C22 | H19 | 40.7° | 62.3° |
| O02 | S01 | C22 | C21 | 78.1° | 50.3° |
| O02 | S01 | C22 | C23 | 37.4° | 62.3° |
| O02 | S01 | C22 | H19 | 159.7° | 174.0° |
| S01 | C22 | C21 | C23 | 124.2° | 118.1° |
| S01 | C22 | C21 | H19 | 120.3° | 123.6° |
| S01 | C22 | C23 | H19 | 120.3° | 123.7° |
| S01 | C22 | C21 | C19 | 126.3° | 118.2° |
| S01 | C22 | C23 | O06 | 90.6° | 83.4° |
| S01 | C22 | C23 | C24 | 161.2° | 172.3° |
| S01 | C22 | C21 | H17 | 7.8° | 123.6° |
| S01 | C22 | C21 | H18 | 115.1° | 0.0° |
| S01 | C22 | C23 | H20 | 36.7° | 42.6° |
| C21 | C22 | C23 | H19 | 115.4° | 118.2° |
| C22 | C21 | C19 | H17 | 118.6° | 118.1° |
| C22 | C21 | C19 | H18 | 118.6° | 118.2° |
| C21 | C22 | C23 | O06 | 33.7° | 34.7° |
| C21 | C22 | C23 | C24 | 74.4° | 69.6° |
| C22 | C21 | C19 | O06 | 37.4° | 34.8° |
| C22 | C21 | C19 | C20 | 69.1° | 69.6° |
| C22 | C21 | C19 | H15 | 162.5° | 161.1° |
| C22 | C21 | H17 | H18 | 124.1° | 123.7° |
| C21 | C22 | C23 | H20 | 161.0° | 160.8° |
| C23 | C22 | C21 | C19 | 2.1° | 0.0° |
| C22 | C23 | O06 | C24 | 107.5° | 107.9° |
| C22 | C23 | O06 | H20 | 125.7° | 125.8° |
| C22 | C23 | C24 | H20 | 124.4° | 129.3° |
| C22 | C23 | O06 | C19 | 58.3° | 57.3° |
| C22 | C23 | C24 | C17 | 83.7° | 107.5° |
| C22 | C23 | C24 | C20 | 82.6° | 72.5° |
| C23 | C22 | C21 | H17 | 116.4° | 118.2° |
| C23 | C22 | C21 | H18 | 120.7° | 118.2° |
| C21 | C19 | O06 | C23 | 59.3° | 57.4° |
| C21 | C19 | O06 | C20 | 113.3° | 107.9° |
| C21 | C19 | O06 | H15 | 123.6° | 126.5° |
| C21 | C19 | C20 | H15 | 128.3° | 129.6° |
| C21 | C19 | C20 | C24 | 66.5° | 72.5° |
| C21 | C19 | C20 | C18 | 122.3° | 107.4° |
| C19 | C21 | H17 | H18 | 124.1° | 123.8° |
| C19 | C21 | C22 | H19 | 113.3° | 118.2° |
| O06 | C23 | C24 | H20 | 128.2° | 126.1° |
| C23 | O06 | C19 | C20 | 54.0° | 50.6° |
| O06 | C23 | C24 | C17 | 168.9° | 147.8° |
| O06 | C23 | C24 | C20 | 24.8° | 32.1° |
| C23 | O06 | C19 | H15 | 177.1° | 176.1° |
| O06 | C23 | C22 | H19 | 149.1° | 152.9° |
| C24 | C23 | O06 | C19 | 49.2° | 50.5° |
| C23 | C24 | C20 | C19 | 9.0° | 0.0° |
| C23 | C24 | C17 | C06 | 40.5° | 115.0° |
| C23 | C24 | C17 | C20 | 161.3° | 180.0° |
| C23 | C24 | C17 | C10 | 138.9° | 65.0° |
| C23 | C24 | C20 | C18 | 160.4° | 180.0° |
| C24 | C23 | C22 | H19 | 40.9° | 48.6° |
| O06 | C19 | C20 | H15 | 124.6° | 125.7° |
| O06 | C19 | C20 | C24 | 40.5° | 32.2° |
| O06 | C19 | C20 | C18 | 130.6° | 147.9° |
| O06 | C19 | C21 | H17 | 81.2° | 152.9° |
| O06 | C19 | C21 | H18 | 155.9° | 83.4° |
| C19 | O06 | C23 | H20 | 176.0° | 176.8° |
| C19 | C20 | C24 | C17 | 154.5° | 180.0° |
| C19 | C20 | C24 | C18 | 169.4° | 180.0° |
| C19 | C20 | C18 | C05 | 30.2° | 115.0° |
| C19 | C20 | C18 | C01 | 149.3° | 64.4° |
| C20 | C19 | C21 | H17 | 172.3° | 48.5° |
| C20 | C19 | C21 | H18 | 49.5° | 172.2° |
| C07 | C06 | C17 | H7 | 180.0° | 179.8° |
| C06 | C07 | C08 | H8 | 180.0° | 180.0° |
| C07 | C06 | C17 | C24 | 179.9° | 180.0° |
| C07 | C06 | C17 | C10 | 0.4° | 0.0° |
| C06 | C07 | C08 | O04 | 179.9° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.1° |
| C17 | C06 | C07 | C08 | 0.3° | 0.0° |
| C06 | C17 | C24 | C10 | 179.4° | 179.9° |
| C06 | C17 | C24 | C20 | 158.2° | 65.1° |
| C06 | C17 | C10 | C09 | 0.2° | 0.1° |
| C17 | C06 | C07 | H8 | 179.7° | 180.0° |
| C06 | C17 | C10 | H10 | 179.8° | 180.0° |
| C07 | C08 | O04 | C09 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.1° | 0.1° |
| C07 | C08 | O04 | H1 | 180.0° | 89.9° |
| C08 | C07 | C06 | H7 | 179.6° | 179.8° |
| C07 | C08 | C09 | H9 | 179.9° | 180.0° |
| C24 | C17 | C10 | C09 | 179.7° | 180.0° |
| C17 | C24 | C20 | C18 | 36.1° | 0.1° |
| C24 | C17 | C06 | H7 | 0.1° | 0.2° |
| C24 | C17 | C10 | H10 | 0.3° | 0.0° |
| C17 | C24 | C23 | H20 | 40.7° | 21.8° |
| C20 | C24 | C17 | C10 | 22.4° | 115.0° |
| C24 | C20 | C18 | C05 | 161.8° | 65.0° |
| C24 | C20 | C18 | C01 | 18.7° | 115.5° |
| C24 | C20 | C19 | H15 | 165.1° | 157.9° |
| C20 | C24 | C23 | H20 | 153.0° | 158.2° |
| C17 | C10 | C09 | C08 | 0.0° | 0.0° |
| C17 | C10 | C09 | H10 | 180.0° | 180.0° |
| C10 | C17 | C06 | H7 | 179.6° | 179.7° |
| C17 | C10 | C09 | H9 | 180.0° | 180.0° |
| O04 | C08 | C09 | C10 | 179.9° | 180.0° |
| O04 | C08 | C07 | H8 | 0.1° | 0.0° |
| O04 | C08 | C09 | H9 | 0.1° | 0.0° |
| C08 | C09 | C10 | H9 | 180.0° | 180.0° |
| C09 | C08 | O04 | H1 | 0.0° | 90.0° |
| C09 | C08 | C07 | H8 | 180.0° | 180.0° |
| C08 | C09 | C10 | H10 | 180.0° | 180.0° |
| C20 | C18 | C05 | C01 | 179.5° | 179.4° |
| C20 | C18 | C05 | C04 | 179.7° | 180.0° |
| C20 | C18 | C01 | C02 | 179.7° | 180.0° |
| C20 | C18 | C01 | H3 | 0.3° | 0.3° |
| C20 | C18 | C05 | H6 | 0.3° | 0.3° |
| C18 | C20 | C19 | H15 | 6.0° | 22.2° |
| C18 | C05 | C04 | H6 | 180.0° | 179.7° |
| C05 | C18 | C01 | C02 | 0.3° | 0.6° |
| C18 | C05 | C04 | C03 | 0.2° | 0.4° |
| C05 | C18 | C01 | H3 | 179.7° | 179.7° |
| C18 | C05 | C04 | H5 | 179.9° | 179.8° |
| C01 | C18 | C05 | C04 | 0.2° | 0.6° |
| C18 | C01 | C02 | H3 | 180.0° | 179.7° |
| C18 | C01 | C02 | C03 | 0.2° | 0.3° |
| C18 | C01 | C02 | H4 | 179.8° | 179.7° |
| C01 | C18 | C05 | H6 | 179.8° | 179.7° |
| C05 | C04 | C03 | H5 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.1° | 0.1° |
| C05 | C04 | C03 | O05 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H4 | 180.0° | 180.0° |
| C01 | C02 | C03 | O05 | 180.0° | 180.0° |
| C04 | C03 | C02 | O05 | 180.0° | 180.0° |
| C04 | C03 | O05 | H2 | 180.0° | 90.0° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | H6 | 179.9° | 179.9° |
| C02 | C03 | O05 | H2 | 0.1° | 90.0° |
| C03 | C02 | C01 | H3 | 179.8° | 180.0° |
| C02 | C03 | C04 | H5 | 179.9° | 179.9° |
| O05 | C03 | C02 | H4 | 0.0° | 0.0° |
| O05 | C03 | C04 | H5 | 0.0° | 0.1° |
| H3 | C01 | C02 | H4 | 0.1° | 0.0° |
| H5 | C04 | C05 | H6 | 0.1° | 0.1° |
| H7 | C06 | C07 | H8 | 0.3° | 0.2° |
| H9 | C09 | C10 | H10 | 0.0° | 0.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14 | 0.4° | 0.1° |
| H15 | C19 | C21 | H17 | 43.9° | 80.8° |
| H15 | C19 | C21 | H18 | 78.9° | 42.9° |
| H17 | C21 | C22 | H19 | 128.1° | 0.0° |
| H18 | C21 | C22 | H19 | 5.3° | 123.6° |
| H19 | C22 | C23 | H20 | 83.6° | 81.0° |
