8RR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | doub | 1.21Å | 1.26Å | |
| O24 | C22 | sing | 1.34Å | 1.25Å | |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | S15 | sing | 1.81Å | 1.82Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| S15 | C16 | sing | 1.76Å | 1.83Å | |
| C16 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C21 | O20 | sing | 1.43Å | 1.40Å | |
| C19 | O20 | sing | 1.36Å | 1.40Å | |
| C19 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C27 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C13 | C11 | doub | 1.35Å | 1.44Å | Aromatic |
| C13 | SE | sing | 1.99Å | 1.89Å | Aromatic |
| C11 | N10 | sing | 1.33Å | 1.42Å | Aromatic |
| SE | C09 | sing | 1.99Å | 1.88Å | Aromatic |
| N10 | C09 | doub | 1.32Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.47Å | 1.52Å | |
| C08 | C29 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | F01 | sing | 1.40Å | 1.36Å | |
| C02 | F04 | sing | 1.40Å | 1.36Å | |
| C02 | F03 | sing | 1.40Å | 1.36Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| O24 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | O24 | 120.9° | 120.0° |
| O23 | C22 | C21 | 121.6° | 120.0° |
| O24 | C22 | C21 | 117.6° | 120.0° |
| C22 | O24 | H18 | 109.5° | 117.0° |
| C22 | C21 | O20 | 108.6° | 109.5° |
| C22 | C21 | H2 | 109.7° | 109.5° |
| C22 | C21 | H3 | 109.7° | 109.5° |
| C18 | C17 | C16 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.0° | 120.0° |
| C18 | C17 | H1 | 120.1° | 120.1° |
| C17 | C18 | H14 | 120.5° | 120.0° |
| C17 | C16 | S15 | 121.9° | 120.0° |
| C17 | C16 | C27 | 120.6° | 120.0° |
| C16 | C17 | H1 | 120.2° | 120.0° |
| C18 | C19 | O20 | 122.9° | 119.9° |
| C18 | C19 | C25 | 120.4° | 120.1° |
| C19 | C18 | H14 | 120.5° | 120.0° |
| S15 | C14 | C13 | 108.4° | 109.5° |
| C14 | S15 | C16 | 106.1° | 103.0° |
| S15 | C14 | H12 | 109.8° | 109.5° |
| S15 | C14 | H13 | 109.7° | 109.5° |
| C14 | C13 | C11 | 128.1° | 130.0° |
| C14 | C13 | SE | 127.8° | 129.9° |
| C13 | C14 | H12 | 109.7° | 109.5° |
| C13 | C14 | H13 | 109.7° | 109.5° |
| S15 | C16 | C27 | 117.5° | 120.0° |
| C16 | C27 | C25 | 119.5° | 120.0° |
| C16 | C27 | H15 | 120.3° | 120.0° |
| C12 | C11 | C13 | 120.2° | 118.2° |
| C12 | C11 | N10 | 121.8° | 118.2° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| C11 | C12 | H10 | 109.5° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C21 | O20 | C19 | 117.8° | 117.0° |
| O20 | C21 | H2 | 109.7° | 109.5° |
| O20 | C21 | H3 | 109.7° | 109.5° |
| O20 | C19 | C25 | 116.7° | 120.0° |
| C19 | C25 | C27 | 120.9° | 120.0° |
| C19 | C25 | C26 | 119.8° | 120.0° |
| C27 | C25 | C26 | 119.3° | 120.0° |
| C25 | C27 | H15 | 120.2° | 120.0° |
| C25 | C26 | H4 | 109.5° | 109.5° |
| C25 | C26 | H5 | 109.5° | 109.4° |
| C25 | C26 | H6 | 109.4° | 109.5° |
| C11 | C13 | SE | 104.1° | 100.1° |
| C13 | C11 | N10 | 117.9° | 123.6° |
| C13 | SE | C09 | 93.1° | 90.8° |
| C11 | N10 | C09 | 117.9° | 125.0° |
| SE | C09 | N10 | 107.0° | 100.4° |
| SE | C09 | C08 | 122.6° | 129.8° |
| N10 | C09 | C08 | 130.4° | 129.7° |
| C09 | C08 | C29 | 115.3° | 120.2° |
| C09 | C08 | C07 | 123.7° | 120.1° |
| C29 | C08 | C07 | 121.0° | 119.6° |
| C08 | C29 | C30 | 120.4° | 119.8° |
| C08 | C29 | H16 | 119.8° | 120.0° |
| C08 | C07 | C06 | 118.4° | 119.8° |
| C08 | C07 | H8 | 120.8° | 120.1° |
| C29 | C30 | C05 | 119.4° | 120.2° |
| C30 | C29 | H16 | 119.8° | 120.1° |
| C29 | C30 | H17 | 120.3° | 119.9° |
| C07 | C06 | C05 | 120.1° | 120.2° |
| C07 | C06 | H7 | 119.9° | 119.9° |
| C06 | C07 | H8 | 120.8° | 120.1° |
| C30 | C05 | C06 | 120.7° | 120.3° |
| C30 | C05 | C02 | 117.8° | 119.9° |
| C05 | C30 | H17 | 120.3° | 119.9° |
| C06 | C05 | C02 | 121.5° | 119.8° |
| C05 | C06 | H7 | 119.9° | 119.9° |
| C05 | C02 | F01 | 109.9° | 109.5° |
| C05 | C02 | F04 | 108.7° | 109.5° |
| C05 | C02 | F03 | 111.2° | 109.4° |
| F01 | C02 | F04 | 109.2° | 109.5° |
| F01 | C02 | F03 | 107.3° | 109.5° |
| F04 | C02 | F03 | 110.4° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.4° |
| H4 | C26 | H5 | 109.5° | 109.5° |
| H4 | C26 | H6 | 109.5° | 109.5° |
| H5 | C26 | H6 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | O24 | C21 | 179.6° | 180.0° |
| O23 | C22 | C21 | O20 | 4.9° | 0.0° |
| O23 | C22 | C21 | H2 | 124.8° | 120.0° |
| O23 | C22 | C21 | H3 | 115.0° | 120.0° |
| O23 | C22 | O24 | H18 | 0.0° | 0.0° |
| O24 | C22 | C21 | O20 | 175.5° | 180.0° |
| O24 | C22 | C21 | H2 | 55.6° | 60.0° |
| O24 | C22 | C21 | H3 | 64.6° | 60.0° |
| C22 | C21 | O20 | H2 | 119.9° | 120.1° |
| C22 | C21 | O20 | H3 | 119.9° | 120.0° |
| C22 | C21 | O20 | C19 | 87.1° | 180.0° |
| C22 | C21 | H2 | H3 | 120.4° | 120.0° |
| C21 | C22 | O24 | H18 | 179.6° | 180.0° |
| C18 | C17 | C16 | H1 | 180.0° | 179.7° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C18 | C17 | C16 | S15 | 179.8° | 179.9° |
| C18 | C17 | C16 | C27 | 0.1° | 0.0° |
| C17 | C18 | C19 | O20 | 179.3° | 180.0° |
| C17 | C18 | C19 | C25 | 0.1° | 0.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | S15 | C14 | 40.0° | 0.1° |
| C17 | C16 | S15 | C27 | 179.7° | 179.9° |
| C17 | C16 | C27 | C25 | 0.3° | 0.0° |
| C16 | C17 | C18 | H14 | 179.9° | 179.9° |
| C17 | C16 | C27 | H15 | 179.7° | 180.0° |
| C18 | C19 | O20 | C21 | 21.7° | 0.0° |
| C18 | C19 | O20 | C25 | 179.1° | 180.0° |
| C18 | C19 | C25 | C27 | 0.5° | 0.0° |
| C18 | C19 | C25 | C26 | 179.9° | 180.0° |
| C19 | C18 | C17 | H1 | 179.8° | 179.7° |
| S15 | C14 | C13 | H12 | 119.9° | 120.1° |
| S15 | C14 | C13 | H13 | 119.8° | 120.0° |
| C14 | S15 | C16 | C27 | 140.3° | 180.0° |
| S15 | C14 | C13 | C11 | 124.2° | 104.9° |
| S15 | C14 | C13 | SE | 55.2° | 74.7° |
| S15 | C14 | H12 | H13 | 120.5° | 120.0° |
| C13 | C14 | S15 | C16 | 69.4° | 180.0° |
| C14 | C13 | C11 | C12 | 0.8° | 0.4° |
| C14 | C13 | C11 | SE | 179.5° | 179.6° |
| C14 | C13 | C11 | N10 | 180.0° | 179.7° |
| C14 | C13 | SE | C09 | 179.8° | 179.7° |
| C13 | C14 | H12 | H13 | 120.5° | 120.0° |
| S15 | C16 | C27 | C25 | 179.4° | 179.9° |
| S15 | C16 | C17 | H1 | 0.2° | 0.3° |
| C16 | S15 | C14 | H12 | 170.7° | 59.9° |
| C16 | S15 | C14 | H13 | 50.4° | 60.0° |
| S15 | C16 | C27 | H15 | 0.6° | 0.0° |
| C16 | C27 | C25 | C19 | 0.6° | 0.0° |
| C16 | C27 | C25 | H15 | 180.0° | 179.9° |
| C16 | C27 | C25 | C26 | 180.0° | 180.0° |
| C27 | C16 | C17 | H1 | 179.9° | 179.7° |
| C12 | C11 | C13 | N10 | 179.1° | 179.9° |
| C12 | C11 | C13 | SE | 179.7° | 180.0° |
| C12 | C11 | N10 | C09 | 179.1° | 180.0° |
| C11 | C12 | H9 | H10 | 120.0° | 120.1° |
| C11 | C12 | H9 | H11 | 120.0° | 120.0° |
| C11 | C12 | H10 | H11 | 120.0° | 120.0° |
| C21 | O20 | C19 | C25 | 159.2° | 180.0° |
| O20 | C21 | H2 | H3 | 120.4° | 120.0° |
| O20 | C19 | C25 | C27 | 179.7° | 179.9° |
| O20 | C19 | C25 | C26 | 0.9° | 0.0° |
| C19 | O20 | C21 | H2 | 32.8° | 59.9° |
| C19 | O20 | C21 | H3 | 153.0° | 60.0° |
| O20 | C19 | C18 | H14 | 0.7° | 0.0° |
| C19 | C25 | C27 | C26 | 179.5° | 180.0° |
| C19 | C25 | C26 | H4 | 90.3° | 90.0° |
| C19 | C25 | C26 | H5 | 149.7° | 150.0° |
| C19 | C25 | C26 | H6 | 29.7° | 30.0° |
| C25 | C19 | C18 | H14 | 179.8° | 179.9° |
| C19 | C25 | C27 | H15 | 179.4° | 180.0° |
| C27 | C25 | C26 | H4 | 90.2° | 90.0° |
| C27 | C25 | C26 | H5 | 29.8° | 30.0° |
| C27 | C25 | C26 | H6 | 149.7° | 150.0° |
| C25 | C26 | H4 | H5 | 120.0° | 120.0° |
| C25 | C26 | H4 | H6 | 120.0° | 120.0° |
| C25 | C26 | H5 | H6 | 120.0° | 120.0° |
| C26 | C25 | C27 | H15 | 0.0° | 0.0° |
| C11 | C13 | SE | C09 | 0.7° | 0.1° |
| C13 | C11 | N10 | C09 | 0.0° | 0.1° |
| C13 | C11 | C12 | H9 | 179.1° | 89.9° |
| C13 | C11 | C12 | H10 | 59.1° | 150.0° |
| C13 | C11 | C12 | H11 | 60.9° | 30.1° |
| C11 | C13 | C14 | H12 | 116.0° | 135.0° |
| C11 | C13 | C14 | H13 | 4.3° | 15.1° |
| SE | C13 | C11 | N10 | 0.5° | 0.1° |
| C13 | SE | C09 | N10 | 0.7° | 0.0° |
| C13 | SE | C09 | C08 | 179.4° | 180.0° |
| SE | C13 | C14 | H12 | 64.7° | 45.4° |
| SE | C13 | C14 | H13 | 175.0° | 165.4° |
| C11 | N10 | C09 | SE | 0.6° | 0.0° |
| C11 | N10 | C09 | C08 | 179.1° | 179.9° |
| N10 | C11 | C12 | H9 | 0.0° | 90.0° |
| N10 | C11 | C12 | H10 | 120.0° | 30.1° |
| N10 | C11 | C12 | H11 | 120.0° | 150.0° |
| SE | C09 | N10 | C08 | 178.6° | 179.9° |
| SE | C09 | C08 | C29 | 1.8° | 180.0° |
| SE | C09 | C08 | C07 | 178.2° | 0.3° |
| N10 | C09 | C08 | C29 | 176.6° | 0.1° |
| N10 | C09 | C08 | C07 | 3.5° | 179.7° |
| C09 | C08 | C29 | C07 | 180.0° | 179.7° |
| C09 | C08 | C29 | C30 | 179.6° | 180.0° |
| C09 | C08 | C07 | C06 | 179.4° | 179.7° |
| C09 | C08 | C07 | H8 | 0.6° | 0.2° |
| C09 | C08 | C29 | H16 | 0.4° | 0.3° |
| C08 | C29 | C30 | H16 | 180.0° | 179.7° |
| C29 | C08 | C07 | C06 | 0.7° | 0.0° |
| C08 | C29 | C30 | C05 | 0.1° | 0.5° |
| C29 | C08 | C07 | H8 | 179.3° | 180.0° |
| C08 | C29 | C30 | H17 | 179.9° | 180.0° |
| C07 | C08 | C29 | C30 | 0.4° | 0.3° |
| C08 | C07 | C06 | H8 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.4° | 0.0° |
| C08 | C07 | C06 | H7 | 179.6° | 180.0° |
| C07 | C08 | C29 | H16 | 179.5° | 180.0° |
| C29 | C30 | C05 | H17 | 180.0° | 179.5° |
| C29 | C30 | C05 | C06 | 0.5° | 0.5° |
| C29 | C30 | C05 | C02 | 179.7° | 179.7° |
| C07 | C06 | C05 | C30 | 0.2° | 0.2° |
| C07 | C06 | C05 | H7 | 180.0° | 180.0° |
| C07 | C06 | C05 | C02 | 179.4° | 180.0° |
| C30 | C05 | C06 | C02 | 179.3° | 179.8° |
| C30 | C05 | C02 | F01 | 9.0° | 90.2° |
| C30 | C05 | C02 | F04 | 128.5° | 149.7° |
| C30 | C05 | C02 | F03 | 109.7° | 29.8° |
| C30 | C05 | C06 | H7 | 179.8° | 179.7° |
| C05 | C30 | C29 | H16 | 179.9° | 179.8° |
| C06 | C05 | C02 | F01 | 170.3° | 90.0° |
| C06 | C05 | C02 | F04 | 50.8° | 30.0° |
| C06 | C05 | C02 | F03 | 71.0° | 150.0° |
| C05 | C06 | C07 | H8 | 179.6° | 180.0° |
| C06 | C05 | C30 | H17 | 179.6° | 180.0° |
| C05 | C02 | F01 | F04 | 119.2° | 120.0° |
| C05 | C02 | F01 | F03 | 121.1° | 120.0° |
| C05 | C02 | F04 | F03 | 122.3° | 119.9° |
| C02 | C05 | C06 | H7 | 0.6° | 0.0° |
| C02 | C05 | C30 | H17 | 0.3° | 0.2° |
| F01 | C02 | F04 | F03 | 117.8° | 120.0° |
| H1 | C17 | C18 | H14 | 0.1° | 0.2° |
| H4 | C26 | H5 | H6 | 120.0° | 120.1° |
| H7 | C06 | C07 | H8 | 0.4° | 0.1° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H16 | C29 | C30 | H17 | 0.1° | 0.2° |
