O2L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C02 | sing | 1.35Å | 1.37Å | |
| C02 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| F28 | C27 | sing | 1.35Å | 1.36Å | |
| F04 | C03 | sing | 1.35Å | 1.37Å | |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | F06 | sing | 1.35Å | 1.35Å | |
| C07 | S08 | sing | 1.76Å | 1.81Å | |
| C13 | N09 | sing | 1.47Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.57Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C23 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| S08 | N09 | sing | 1.66Å | 1.73Å | |
| S08 | O25 | doub | 1.42Å | 1.46Å | |
| S08 | O24 | doub | 1.42Å | 1.47Å | |
| N09 | C10 | sing | 1.46Å | 1.47Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C22 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.55Å | |
| N19 | C18 | sing | 1.35Å | 1.46Å | |
| N19 | O20 | sing | 1.42Å | 1.42Å | |
| C18 | O21 | doub | 1.22Å | 1.17Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å | |
| O20 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C27 | 119.7° | 120.0° |
| F01 | C02 | C03 | 119.9° | 120.1° |
| C27 | C02 | C03 | 120.4° | 119.9° |
| C02 | C27 | F28 | 122.7° | 120.0° |
| C02 | C27 | C26 | 119.8° | 120.0° |
| C02 | C03 | F04 | 121.8° | 120.0° |
| C02 | C03 | C05 | 119.4° | 119.9° |
| F28 | C27 | C26 | 117.5° | 120.0° |
| F04 | C03 | C05 | 118.8° | 120.1° |
| C27 | C26 | C07 | 118.9° | 120.1° |
| C27 | C26 | H6 | 120.6° | 120.0° |
| C03 | C05 | C07 | 119.1° | 120.0° |
| C03 | C05 | F06 | 121.7° | 120.0° |
| C26 | C07 | C05 | 122.4° | 120.0° |
| C26 | C07 | S08 | 116.7° | 120.0° |
| C07 | C26 | H6 | 120.6° | 120.0° |
| C07 | C05 | F06 | 119.2° | 120.0° |
| C05 | C07 | S08 | 120.8° | 120.0° |
| C07 | S08 | N09 | 111.3° | 107.2° |
| C07 | S08 | O25 | 105.0° | 106.4° |
| C07 | S08 | O24 | 116.3° | 106.4° |
| N09 | C13 | C14 | 110.1° | 109.5° |
| C13 | N09 | S08 | 116.7° | 120.0° |
| C13 | N09 | C10 | 124.0° | 120.0° |
| N09 | C13 | H2 | 109.3° | 109.5° |
| N09 | C13 | H3 | 109.3° | 109.4° |
| C13 | C14 | C23 | 118.0° | 119.8° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C14 | C13 | H2 | 109.3° | 109.5° |
| C14 | C13 | H3 | 109.3° | 109.5° |
| C11 | C10 | N09 | 111.5° | 109.5° |
| C11 | C10 | C12 | 110.9° | 109.4° |
| C11 | C10 | H1 | 107.2° | 109.5° |
| C10 | C11 | H7 | 109.5° | 109.4° |
| C10 | C11 | H8 | 109.5° | 109.4° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C14 | C23 | C22 | 119.7° | 120.1° |
| C23 | C14 | C15 | 121.5° | 120.3° |
| C14 | C23 | H14 | 120.2° | 119.9° |
| C23 | C22 | C17 | 118.2° | 119.9° |
| C23 | C22 | H5 | 120.9° | 120.0° |
| C22 | C23 | H14 | 120.2° | 119.9° |
| N09 | S08 | O25 | 111.8° | 106.4° |
| N09 | S08 | O24 | 111.1° | 106.4° |
| S08 | N09 | C10 | 118.2° | 120.0° |
| O25 | S08 | O24 | 100.7° | 123.1° |
| N09 | C10 | C12 | 111.9° | 109.5° |
| N09 | C10 | H1 | 108.0° | 109.5° |
| C14 | C15 | C16 | 119.4° | 120.1° |
| C14 | C15 | H4 | 120.3° | 119.9° |
| C12 | C10 | H1 | 107.2° | 109.5° |
| C10 | C12 | H10 | 109.5° | 109.5° |
| C10 | C12 | H11 | 109.5° | 109.5° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C22 | C17 | C16 | 122.7° | 119.7° |
| C22 | C17 | C18 | 119.5° | 120.1° |
| C17 | C22 | H5 | 120.9° | 120.1° |
| C15 | C16 | C17 | 118.6° | 119.9° |
| C16 | C15 | H4 | 120.3° | 120.0° |
| C15 | C16 | H13 | 120.7° | 120.1° |
| C16 | C17 | C18 | 117.8° | 120.2° |
| C17 | C16 | H13 | 120.7° | 120.0° |
| C17 | C18 | N19 | 115.6° | 120.0° |
| C17 | C18 | O21 | 122.2° | 119.9° |
| C18 | N19 | O20 | 123.9° | 120.0° |
| N19 | C18 | O21 | 122.2° | 120.0° |
| C18 | N19 | H15 | 118.0° | 120.0° |
| O20 | N19 | H15 | 118.0° | 120.0° |
| N19 | O20 | H16 | 109.5° | 114.0° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H7 | C11 | H8 | 109.4° | 109.4° |
| H7 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H12 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C27 | C03 | 179.9° | 180.0° |
| F01 | C02 | C27 | F28 | 0.1° | 0.0° |
| F01 | C02 | C03 | F04 | 0.3° | 0.0° |
| F01 | C02 | C27 | C26 | 180.0° | 180.0° |
| F01 | C02 | C03 | C05 | 179.9° | 179.7° |
| C02 | C27 | F28 | C26 | 179.8° | 180.0° |
| C27 | C02 | C03 | F04 | 179.6° | 180.0° |
| C27 | C02 | C03 | C05 | 0.0° | 0.3° |
| C02 | C27 | C26 | C07 | 0.4° | 0.1° |
| C02 | C27 | C26 | H6 | 179.6° | 179.7° |
| C03 | C02 | C27 | F28 | 180.0° | 180.0° |
| C02 | C03 | F04 | C05 | 179.6° | 179.8° |
| C03 | C02 | C27 | C26 | 0.1° | 0.0° |
| C02 | C03 | C05 | C07 | 0.6° | 0.6° |
| C02 | C03 | C05 | F06 | 179.7° | 180.0° |
| F28 | C27 | C26 | C07 | 179.4° | 179.9° |
| F28 | C27 | C26 | H6 | 0.6° | 0.3° |
| F04 | C03 | C05 | C07 | 179.7° | 179.7° |
| F04 | C03 | C05 | F06 | 0.7° | 0.3° |
| C27 | C26 | C07 | H6 | 180.0° | 179.6° |
| C27 | C26 | C07 | C05 | 1.1° | 0.4° |
| C27 | C26 | C07 | S08 | 179.4° | 179.7° |
| C03 | C05 | C07 | C26 | 1.2° | 0.6° |
| C03 | C05 | C07 | F06 | 179.1° | 179.4° |
| C03 | C05 | C07 | S08 | 179.4° | 179.5° |
| C26 | C07 | C05 | S08 | 178.2° | 179.9° |
| C26 | C07 | C05 | F06 | 179.7° | 180.0° |
| C26 | C07 | S08 | N09 | 119.7° | 114.8° |
| C26 | C07 | S08 | O25 | 1.4° | 1.2° |
| C26 | C07 | S08 | O24 | 111.7° | 131.7° |
| C05 | C07 | S08 | N09 | 58.6° | 65.3° |
| C05 | C07 | S08 | O25 | 179.7° | 178.9° |
| C05 | C07 | S08 | O24 | 70.0° | 48.3° |
| C05 | C07 | C26 | H6 | 178.9° | 180.0° |
| F06 | C05 | C07 | S08 | 1.5° | 0.1° |
| C07 | S08 | N09 | C13 | 69.6° | 96.9° |
| C07 | S08 | N09 | O25 | 117.1° | 113.5° |
| C07 | S08 | N09 | O24 | 131.3° | 113.6° |
| C07 | S08 | O25 | O24 | 121.2° | 122.9° |
| C07 | S08 | N09 | C10 | 98.6° | 83.0° |
| S08 | C07 | C26 | H6 | 0.6° | 0.1° |
| N09 | C13 | C14 | H2 | 120.1° | 120.0° |
| N09 | C13 | C14 | H3 | 120.1° | 119.9° |
| C13 | N09 | C10 | C11 | 47.7° | 53.6° |
| N09 | C13 | C14 | C23 | 152.8° | 83.0° |
| C13 | N09 | S08 | C10 | 168.3° | 180.0° |
| C13 | N09 | S08 | O25 | 47.4° | 149.6° |
| C13 | N09 | S08 | O24 | 159.0° | 16.6° |
| N09 | C13 | C14 | C15 | 27.2° | 97.0° |
| C13 | N09 | C10 | C12 | 77.1° | 66.4° |
| C13 | N09 | C10 | H1 | 165.2° | 173.6° |
| N09 | C13 | H2 | H3 | 119.7° | 120.0° |
| C13 | C14 | C23 | C15 | 180.0° | 180.0° |
| C13 | C14 | C23 | C22 | 179.9° | 180.0° |
| C14 | C13 | N09 | S08 | 102.3° | 93.2° |
| C14 | C13 | N09 | C10 | 90.1° | 86.8° |
| C13 | C14 | C15 | C16 | 180.0° | 180.0° |
| C14 | C13 | H2 | H3 | 119.7° | 120.0° |
| C13 | C14 | C15 | H4 | 0.0° | 0.3° |
| C13 | C14 | C23 | H14 | 0.1° | 0.0° |
| C11 | C10 | N09 | S08 | 119.7° | 126.4° |
| C11 | C10 | N09 | C12 | 124.8° | 119.9° |
| C11 | C10 | N09 | H1 | 117.5° | 120.0° |
| C11 | C10 | C12 | H1 | 116.7° | 120.0° |
| C10 | C11 | H7 | H8 | 120.0° | 119.9° |
| C10 | C11 | H7 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C11 | C10 | C12 | H10 | 180.0° | 51.4° |
| C11 | C10 | C12 | H11 | 60.0° | 171.4° |
| C11 | C10 | C12 | H12 | 60.0° | 68.6° |
| C14 | C23 | C22 | H14 | 180.0° | 180.0° |
| C14 | C23 | C22 | C17 | 0.1° | 0.3° |
| C23 | C14 | C15 | C16 | 0.0° | 0.0° |
| C23 | C14 | C13 | H2 | 32.7° | 37.0° |
| C23 | C14 | C13 | H3 | 87.1° | 157.1° |
| C23 | C14 | C15 | H4 | 180.0° | 179.7° |
| C14 | C23 | C22 | H5 | 179.9° | 179.7° |
| C22 | C23 | C14 | C15 | 0.1° | 0.0° |
| C23 | C22 | C17 | H5 | 180.0° | 179.5° |
| C23 | C22 | C17 | C16 | 0.5° | 0.5° |
| C23 | C22 | C17 | C18 | 177.6° | 180.0° |
| N09 | S08 | O25 | O24 | 118.1° | 123.0° |
| S08 | N09 | C10 | C12 | 115.5° | 113.7° |
| S08 | N09 | C10 | H1 | 2.2° | 6.3° |
| S08 | N09 | C13 | H2 | 137.6° | 26.8° |
| S08 | N09 | C13 | H3 | 17.8° | 146.8° |
| O25 | S08 | N09 | C10 | 144.3° | 30.5° |
| O24 | S08 | N09 | C10 | 32.7° | 163.4° |
| N09 | C10 | C12 | H1 | 118.1° | 120.0° |
| C10 | N09 | C13 | H2 | 30.0° | 153.2° |
| C10 | N09 | C13 | H3 | 149.7° | 33.2° |
| N09 | C10 | C11 | H7 | 180.0° | 174.6° |
| N09 | C10 | C11 | H8 | 60.0° | 54.7° |
| N09 | C10 | C11 | H9 | 60.0° | 65.4° |
| N09 | C10 | C12 | H10 | 54.9° | 68.5° |
| N09 | C10 | C12 | H11 | 174.9° | 51.4° |
| N09 | C10 | C12 | H12 | 65.1° | 171.5° |
| C14 | C15 | C16 | H4 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.3° | 0.2° |
| C15 | C14 | C13 | H2 | 147.3° | 143.0° |
| C15 | C14 | C13 | H3 | 92.9° | 22.9° |
| C14 | C15 | C16 | H13 | 179.7° | 179.7° |
| C15 | C14 | C23 | H14 | 179.8° | 180.0° |
| C12 | C10 | C11 | H7 | 54.6° | 65.4° |
| C12 | C10 | C11 | H8 | 174.6° | 174.6° |
| C12 | C10 | C11 | H9 | 65.4° | 54.6° |
| C10 | C12 | H10 | H11 | 120.0° | 120.0° |
| C10 | C12 | H10 | H12 | 120.0° | 120.0° |
| C10 | C12 | H11 | H12 | 120.0° | 120.0° |
| C22 | C17 | C16 | C15 | 0.6° | 0.5° |
| C22 | C17 | C16 | C18 | 177.2° | 179.6° |
| C22 | C17 | C18 | N19 | 27.5° | 0.5° |
| C22 | C17 | C18 | O21 | 156.1° | 179.6° |
| C22 | C17 | C16 | H13 | 179.4° | 179.5° |
| C17 | C22 | C23 | H14 | 179.9° | 179.8° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 177.8° | 180.0° |
| C16 | C17 | C18 | N19 | 149.7° | 180.0° |
| C16 | C17 | C18 | O21 | 26.6° | 0.0° |
| C17 | C16 | C15 | H4 | 179.7° | 179.9° |
| C16 | C17 | C22 | H5 | 179.5° | 179.9° |
| C17 | C18 | N19 | O21 | 176.3° | 180.0° |
| C17 | C18 | N19 | O20 | 178.9° | 180.0° |
| C18 | C17 | C22 | H5 | 2.4° | 0.5° |
| C18 | C17 | C16 | H13 | 2.2° | 0.1° |
| C17 | C18 | N19 | H15 | 1.1° | 0.0° |
| C18 | N19 | O20 | H15 | 180.0° | 179.9° |
| C18 | N19 | O20 | H16 | 1.1° | 180.0° |
| O20 | N19 | C18 | O21 | 2.5° | 0.0° |
| O21 | C18 | N19 | H15 | 177.5° | 180.0° |
| H1 | C10 | C11 | H7 | 62.0° | 54.5° |
| H1 | C10 | C11 | H8 | 57.9° | 65.4° |
| H1 | C10 | C11 | H9 | 178.0° | 174.5° |
| H1 | C10 | C12 | H10 | 63.3° | 171.4° |
| H1 | C10 | C12 | H11 | 56.8° | 68.6° |
| H1 | C10 | C12 | H12 | 176.7° | 51.4° |
| H4 | C15 | C16 | H13 | 0.3° | 0.0° |
| H5 | C22 | C23 | H14 | 0.1° | 0.3° |
| H7 | C11 | H8 | H9 | 120.0° | 120.1° |
| H10 | C12 | H11 | H12 | 120.0° | 120.0° |
| H15 | N19 | O20 | H16 | 178.9° | 0.1° |
