C9O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | O23 | sing | 1.43Å | 1.40Å | |
| N21 | N20 | sing | 1.40Å | 1.34Å | Aromatic |
| N21 | C22 | doub | 1.31Å | 1.33Å | Aromatic |
| N20 | C19 | sing | 1.37Å | 1.35Å | Aromatic |
| C22 | O23 | sing | 1.36Å | 1.39Å | |
| C22 | C18 | sing | 1.46Å | 1.43Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.38Å | Aromatic |
| C19 | N25 | sing | 1.33Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| N25 | C26 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.51Å | |
| C15 | N27 | sing | 1.34Å | 1.33Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| N27 | N28 | doub | 1.29Å | 1.34Å | Aromatic |
| C14 | N13 | sing | 1.36Å | 1.31Å | Aromatic |
| N28 | N13 | sing | 1.40Å | 1.35Å | Aromatic |
| N13 | C12 | sing | 1.40Å | 1.44Å | |
| F30 | C29 | sing | 1.35Å | 1.36Å | |
| C12 | C29 | doub | 1.39Å | 1.36Å | Aromatic |
| C12 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| F11 | C10 | sing | 1.35Å | 1.37Å | |
| C29 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | N06 | sing | 1.40Å | 1.44Å | |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| N06 | S05 | sing | 1.66Å | 1.67Å | |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| S05 | C04 | sing | 1.76Å | 1.81Å | |
| S05 | O31 | doub | 1.42Å | 1.46Å | |
| S05 | O32 | doub | 1.42Å | 1.47Å | |
| C04 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C35 | C02 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C02 | BR1 | sing | 1.89Å | 1.94Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| N06 | H7 | sing | 0.97Å | 1.00Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| N20 | H11 | sing | 0.97Å | 1.00Å | |
| C33 | H12 | sing | 1.08Å | 1.08Å | |
| C34 | H13 | sing | 1.08Å | 1.08Å | |
| C35 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | O23 | C22 | 112.8° | 117.0° |
| O23 | C24 | H2 | 109.5° | 109.4° |
| O23 | C24 | H3 | 109.5° | 109.4° |
| O23 | C24 | H4 | 109.5° | 109.5° |
| N20 | N21 | C22 | 108.6° | 110.1° |
| N21 | N20 | C19 | 110.7° | 109.4° |
| N21 | N20 | H11 | 124.7° | 125.3° |
| N21 | C22 | O23 | 125.8° | 126.3° |
| N21 | C22 | C18 | 108.0° | 107.5° |
| N20 | C19 | C18 | 107.0° | 106.6° |
| N20 | C19 | N25 | 131.3° | 133.3° |
| C19 | N20 | H11 | 124.6° | 125.4° |
| O23 | C22 | C18 | 126.2° | 126.2° |
| C22 | C18 | C19 | 105.7° | 106.4° |
| C22 | C18 | C17 | 136.0° | 134.1° |
| C18 | C19 | N25 | 121.7° | 120.1° |
| C19 | C18 | C17 | 118.2° | 119.5° |
| C19 | N25 | C26 | 121.4° | 121.8° |
| C18 | C17 | C16 | 118.5° | 118.0° |
| C18 | C17 | H1 | 120.7° | 121.0° |
| N25 | C26 | C16 | 119.6° | 121.4° |
| N25 | C26 | H5 | 120.2° | 119.3° |
| C17 | C16 | C26 | 120.5° | 119.2° |
| C17 | C16 | C15 | 116.7° | 120.4° |
| C16 | C17 | H1 | 120.7° | 121.0° |
| C26 | C16 | C15 | 122.8° | 120.4° |
| C16 | C26 | H5 | 120.2° | 119.3° |
| C16 | C15 | N27 | 122.6° | 125.6° |
| C16 | C15 | C14 | 127.8° | 125.7° |
| N27 | C15 | C14 | 109.6° | 108.6° |
| C15 | N27 | N28 | 107.1° | 109.8° |
| C15 | C14 | N13 | 105.2° | 106.7° |
| C15 | C14 | H10 | 127.4° | 126.6° |
| N27 | N28 | N13 | 107.6° | 108.3° |
| C14 | N13 | N28 | 110.5° | 106.5° |
| C14 | N13 | C12 | 128.6° | 126.8° |
| N13 | C14 | H10 | 127.4° | 126.7° |
| N28 | N13 | C12 | 120.9° | 126.8° |
| N13 | C12 | C29 | 113.9° | 120.0° |
| N13 | C12 | C10 | 125.0° | 120.1° |
| F30 | C29 | C12 | 120.6° | 120.1° |
| F30 | C29 | C07 | 118.9° | 120.1° |
| C29 | C12 | C10 | 121.0° | 119.9° |
| C12 | C29 | C07 | 120.5° | 119.8° |
| C12 | C10 | F11 | 119.5° | 120.0° |
| C12 | C10 | C09 | 118.8° | 120.1° |
| F11 | C10 | C09 | 121.7° | 119.9° |
| C29 | C07 | N06 | 111.9° | 120.0° |
| C29 | C07 | C08 | 121.2° | 120.0° |
| C10 | C09 | C08 | 120.1° | 120.1° |
| C10 | C09 | H9 | 119.9° | 119.9° |
| N06 | C07 | C08 | 126.9° | 120.0° |
| C07 | N06 | S05 | 120.9° | 120.0° |
| C07 | N06 | H7 | 106.5° | 120.0° |
| C07 | C08 | C09 | 118.3° | 120.1° |
| C07 | C08 | H8 | 120.8° | 119.9° |
| C09 | C08 | H8 | 120.8° | 120.0° |
| C08 | C09 | H9 | 119.9° | 120.0° |
| N06 | S05 | C04 | 107.7° | 107.2° |
| N06 | S05 | O31 | 111.7° | 106.4° |
| N06 | S05 | O32 | 110.9° | 106.4° |
| S05 | N06 | H7 | 106.6° | 120.0° |
| C34 | C33 | C04 | 119.7° | 120.0° |
| C33 | C34 | C35 | 120.4° | 120.0° |
| C34 | C33 | H12 | 120.1° | 120.0° |
| C33 | C34 | H13 | 119.8° | 120.0° |
| C33 | C04 | S05 | 122.5° | 120.0° |
| C33 | C04 | C03 | 119.6° | 120.0° |
| C04 | C33 | H12 | 120.2° | 120.0° |
| C34 | C35 | C02 | 118.5° | 120.0° |
| C35 | C34 | H13 | 119.8° | 120.0° |
| C34 | C35 | H14 | 120.7° | 120.0° |
| C04 | S05 | O31 | 111.1° | 106.4° |
| C04 | S05 | O32 | 109.3° | 106.4° |
| S05 | C04 | C03 | 117.9° | 120.1° |
| O31 | S05 | O32 | 106.3° | 123.2° |
| C04 | C03 | C02 | 120.5° | 120.1° |
| C04 | C03 | H6 | 119.7° | 120.0° |
| C35 | C02 | C03 | 121.2° | 119.9° |
| C35 | C02 | BR1 | 121.5° | 120.0° |
| C02 | C35 | H14 | 120.7° | 120.0° |
| C03 | C02 | BR1 | 117.3° | 120.1° |
| C02 | C03 | H6 | 119.8° | 120.0° |
| H2 | C24 | H3 | 109.5° | 109.5° |
| H2 | C24 | H4 | 109.5° | 109.5° |
| H3 | C24 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | O23 | C22 | N21 | 13.7° | 0.0° |
| C24 | O23 | C22 | C18 | 166.7° | 180.0° |
| O23 | C24 | H2 | H3 | 120.0° | 119.9° |
| O23 | C24 | H2 | H4 | 120.0° | 120.0° |
| O23 | C24 | H3 | H4 | 120.0° | 120.0° |
| N21 | N20 | C19 | H11 | 180.0° | 180.0° |
| N20 | N21 | C22 | O23 | 179.6° | 180.0° |
| N20 | N21 | C22 | C18 | 0.0° | 0.0° |
| N21 | N20 | C19 | C18 | 0.2° | 0.0° |
| N21 | N20 | C19 | N25 | 179.3° | 180.0° |
| C22 | N21 | N20 | C19 | 0.1° | 0.0° |
| N21 | C22 | O23 | C18 | 179.6° | 180.0° |
| N21 | C22 | C18 | C19 | 0.2° | 0.0° |
| N21 | C22 | C18 | C17 | 179.7° | 180.0° |
| C22 | N21 | N20 | H11 | 179.8° | 180.0° |
| N20 | C19 | C18 | C22 | 0.2° | 0.0° |
| N20 | C19 | C18 | N25 | 179.1° | 180.0° |
| N20 | C19 | C18 | C17 | 179.7° | 180.0° |
| N20 | C19 | N25 | C26 | 180.0° | 179.6° |
| O23 | C22 | C18 | C19 | 179.5° | 180.0° |
| O23 | C22 | C18 | C17 | 0.6° | 0.0° |
| C22 | O23 | C24 | H2 | 180.0° | 60.0° |
| C22 | O23 | C24 | H3 | 60.0° | 60.0° |
| C22 | O23 | C24 | H4 | 60.0° | 180.0° |
| C22 | C18 | C19 | C17 | 179.9° | 179.9° |
| C22 | C18 | C19 | N25 | 179.4° | 180.0° |
| C22 | C18 | C17 | C16 | 179.9° | 180.0° |
| C22 | C18 | C17 | H1 | 0.1° | 0.2° |
| C18 | C19 | N25 | C26 | 1.0° | 0.3° |
| C19 | C18 | C17 | C16 | 0.0° | 0.1° |
| C19 | C18 | C17 | H1 | 180.0° | 179.7° |
| C18 | C19 | N20 | H11 | 179.7° | 179.9° |
| N25 | C19 | C18 | C17 | 0.5° | 0.1° |
| C19 | N25 | C26 | C16 | 0.9° | 0.7° |
| C19 | N25 | C26 | H5 | 179.1° | 180.0° |
| N25 | C19 | N20 | H11 | 0.7° | 0.0° |
| C18 | C17 | C16 | H1 | 180.0° | 179.8° |
| C18 | C17 | C16 | C26 | 0.1° | 0.3° |
| C18 | C17 | C16 | C15 | 179.6° | 179.8° |
| N25 | C26 | C16 | C17 | 0.3° | 0.7° |
| N25 | C26 | C16 | H5 | 180.0° | 179.3° |
| N25 | C26 | C16 | C15 | 179.9° | 179.4° |
| C17 | C16 | C26 | C15 | 179.8° | 179.9° |
| C17 | C16 | C15 | N27 | 20.1° | 0.0° |
| C17 | C16 | C15 | C14 | 159.6° | 179.7° |
| C17 | C16 | C26 | H5 | 179.7° | 180.0° |
| C26 | C16 | C15 | N27 | 159.6° | 180.0° |
| C26 | C16 | C15 | C14 | 20.7° | 0.4° |
| C26 | C16 | C17 | H1 | 179.9° | 179.9° |
| C16 | C15 | N27 | C14 | 179.8° | 179.7° |
| C16 | C15 | N27 | N28 | 180.0° | 179.7° |
| C16 | C15 | C14 | N13 | 179.6° | 179.7° |
| C15 | C16 | C17 | H1 | 0.4° | 0.0° |
| C15 | C16 | C26 | H5 | 0.1° | 0.1° |
| C16 | C15 | C14 | H10 | 0.4° | 0.3° |
| N27 | C15 | C14 | N13 | 0.2° | 0.0° |
| C15 | N27 | N28 | N13 | 0.6° | 0.0° |
| N27 | C15 | C14 | H10 | 179.8° | 180.0° |
| C14 | C15 | N27 | N28 | 0.3° | 0.0° |
| C15 | C14 | N13 | H10 | 180.0° | 180.0° |
| C15 | C14 | N13 | N28 | 0.5° | 0.0° |
| C15 | C14 | N13 | C12 | 179.4° | 180.0° |
| N27 | N28 | N13 | C14 | 0.7° | 0.0° |
| N27 | N28 | N13 | C12 | 179.7° | 180.0° |
| C14 | N13 | N28 | C12 | 178.9° | 180.0° |
| C14 | N13 | C12 | C29 | 112.8° | 179.9° |
| C14 | N13 | C12 | C10 | 69.8° | 0.0° |
| N28 | N13 | C12 | C29 | 65.9° | 0.1° |
| N28 | N13 | C12 | C10 | 111.5° | 180.0° |
| N28 | N13 | C14 | H10 | 179.5° | 180.0° |
| N13 | C12 | C29 | F30 | 2.6° | 0.1° |
| N13 | C12 | C29 | C10 | 177.5° | 179.9° |
| N13 | C12 | C10 | F11 | 2.2° | 0.3° |
| N13 | C12 | C29 | C07 | 178.1° | 179.9° |
| N13 | C12 | C10 | C09 | 178.0° | 180.0° |
| C12 | N13 | C14 | H10 | 0.6° | 0.0° |
| F30 | C29 | C12 | C07 | 179.2° | 179.9° |
| F30 | C29 | C12 | C10 | 179.8° | 180.0° |
| F30 | C29 | C07 | N06 | 0.4° | 0.3° |
| F30 | C29 | C07 | C08 | 179.1° | 179.8° |
| C29 | C12 | C10 | F11 | 179.5° | 179.8° |
| C29 | C12 | C10 | C09 | 0.8° | 0.1° |
| C12 | C29 | C07 | N06 | 178.9° | 179.8° |
| C12 | C29 | C07 | C08 | 0.1° | 0.3° |
| C12 | C10 | F11 | C09 | 179.8° | 179.7° |
| C10 | C12 | C29 | C07 | 0.6° | 0.1° |
| C12 | C10 | C09 | C08 | 0.3° | 0.2° |
| C12 | C10 | C09 | H9 | 179.8° | 179.7° |
| F11 | C10 | C09 | C08 | 180.0° | 179.9° |
| F11 | C10 | C09 | H9 | 0.0° | 0.0° |
| C29 | C07 | N06 | C08 | 178.7° | 179.4° |
| C29 | C07 | C08 | C09 | 0.6° | 0.5° |
| C29 | C07 | N06 | S05 | 179.2° | 143.9° |
| C29 | C07 | N06 | H7 | 57.6° | 36.1° |
| C29 | C07 | C08 | H8 | 179.4° | 179.4° |
| C10 | C09 | C08 | C07 | 0.4° | 0.5° |
| C10 | C09 | C08 | H9 | 180.0° | 179.9° |
| C10 | C09 | C08 | H8 | 179.6° | 179.5° |
| N06 | C07 | C08 | C09 | 179.2° | 180.0° |
| C07 | N06 | S05 | H7 | 121.6° | 180.0° |
| C07 | N06 | S05 | C04 | 67.7° | 60.5° |
| C07 | N06 | S05 | O31 | 170.2° | 53.1° |
| C07 | N06 | S05 | O32 | 51.8° | 174.0° |
| N06 | C07 | C08 | H8 | 0.9° | 0.0° |
| C07 | C08 | C09 | H8 | 180.0° | 179.9° |
| C08 | C07 | N06 | S05 | 2.1° | 35.5° |
| C08 | C07 | N06 | H7 | 123.7° | 144.4° |
| C07 | C08 | C09 | H9 | 179.6° | 179.5° |
| N06 | S05 | C04 | C33 | 36.0° | 90.0° |
| N06 | S05 | C04 | O31 | 122.6° | 113.5° |
| N06 | S05 | C04 | O32 | 120.5° | 113.5° |
| N06 | S05 | O31 | O32 | 121.0° | 122.9° |
| N06 | S05 | C04 | C03 | 143.1° | 89.9° |
| C34 | C33 | C04 | H12 | 180.0° | 179.7° |
| C33 | C34 | C35 | H13 | 180.0° | 179.8° |
| C34 | C33 | C04 | S05 | 179.8° | 180.0° |
| C34 | C33 | C04 | C03 | 0.7° | 0.1° |
| C33 | C34 | C35 | C02 | 0.5° | 0.5° |
| C33 | C34 | C35 | H14 | 179.5° | 180.0° |
| C04 | C33 | C34 | C35 | 0.5° | 0.3° |
| C33 | C04 | S05 | C03 | 179.1° | 179.9° |
| C33 | C04 | S05 | O31 | 86.5° | 23.6° |
| C33 | C04 | S05 | O32 | 156.6° | 156.5° |
| C33 | C04 | C03 | C02 | 0.9° | 0.1° |
| C33 | C04 | C03 | H6 | 179.1° | 180.0° |
| C04 | C33 | C34 | H13 | 179.5° | 179.9° |
| C34 | C35 | C02 | H14 | 180.0° | 179.5° |
| C34 | C35 | C02 | C03 | 0.8° | 0.6° |
| C34 | C35 | C02 | BR1 | 179.1° | 179.7° |
| C35 | C34 | C33 | H12 | 179.5° | 180.0° |
| C04 | S05 | O31 | O32 | 118.8° | 123.0° |
| S05 | C04 | C03 | C02 | 179.9° | 180.0° |
| S05 | C04 | C03 | H6 | 0.1° | 0.1° |
| C04 | S05 | N06 | H7 | 170.7° | 119.6° |
| S05 | C04 | C33 | H12 | 0.2° | 0.3° |
| O31 | S05 | C04 | C03 | 94.4° | 156.5° |
| O31 | S05 | N06 | H7 | 48.6° | 126.9° |
| O32 | S05 | C04 | C03 | 22.5° | 23.5° |
| O32 | S05 | N06 | H7 | 69.8° | 6.1° |
| C04 | C03 | C02 | C35 | 1.0° | 0.3° |
| C04 | C03 | C02 | H6 | 180.0° | 179.9° |
| C04 | C03 | C02 | BR1 | 179.4° | 180.0° |
| C03 | C04 | C33 | H12 | 179.3° | 179.7° |
| C35 | C02 | C03 | BR1 | 178.4° | 179.7° |
| C35 | C02 | C03 | H6 | 179.0° | 179.7° |
| C02 | C35 | C34 | H13 | 179.5° | 179.7° |
| C03 | C02 | C35 | H14 | 179.2° | 180.0° |
| BR1 | C02 | C03 | H6 | 0.6° | 0.0° |
| BR1 | C02 | C35 | H14 | 0.9° | 0.3° |
| H2 | C24 | H3 | H4 | 120.0° | 120.0° |
| H8 | C08 | C09 | H9 | 0.4° | 0.6° |
| H12 | C33 | C34 | H13 | 0.5° | 0.2° |
| H13 | C34 | C35 | H14 | 0.5° | 0.2° |
