YR9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | BR1 | sing | 1.89Å | 1.93Å | |
| C24 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| O14 | S13 | doub | 1.42Å | 1.45Å | |
| C20 | C26 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | N19 | sing | 1.40Å | 1.44Å | |
| N19 | C17 | sing | 1.35Å | 1.44Å | |
| O18 | C17 | doub | 1.22Å | 1.18Å | |
| C17 | N16 | sing | 1.35Å | 1.43Å | |
| N16 | S13 | sing | 1.66Å | 1.68Å | |
| S13 | O15 | doub | 1.42Å | 1.44Å | |
| S13 | C10 | sing | 1.76Å | 1.79Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.51Å | |
| C06 | C05 | sing | 1.53Å | 1.51Å | |
| C05 | N04 | sing | 1.46Å | 1.43Å | |
| N04 | C02 | sing | 1.35Å | 1.44Å | |
| C02 | O03 | doub | 1.21Å | 1.19Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| N04 | H16 | sing | 0.97Å | 1.00Å | |
| N16 | H17 | sing | 0.97Å | 1.00Å | |
| N19 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 120.5° | 120.1° |
| C22 | C23 | C24 | 119.3° | 120.1° |
| C23 | C22 | H13 | 119.8° | 120.0° |
| C22 | C23 | H14 | 120.3° | 119.9° |
| C22 | C21 | C20 | 119.4° | 119.9° |
| C22 | C21 | H12 | 120.3° | 120.1° |
| C21 | C22 | H13 | 119.8° | 120.0° |
| C23 | C24 | BR1 | 121.8° | 120.0° |
| C23 | C24 | C26 | 120.2° | 120.0° |
| C24 | C23 | H14 | 120.3° | 119.9° |
| C21 | C20 | C26 | 120.3° | 119.8° |
| C21 | C20 | N19 | 123.8° | 120.0° |
| C20 | C21 | H12 | 120.3° | 120.0° |
| BR1 | C24 | C26 | 118.0° | 120.0° |
| C24 | C26 | C20 | 120.4° | 120.0° |
| C24 | C26 | H15 | 119.8° | 120.0° |
| O14 | S13 | N16 | 112.8° | 106.4° |
| O14 | S13 | O15 | 102.9° | 123.2° |
| O14 | S13 | C10 | 113.5° | 106.4° |
| C26 | C20 | N19 | 115.9° | 120.1° |
| C20 | C26 | H15 | 119.8° | 120.0° |
| C20 | N19 | C17 | 126.9° | 120.1° |
| C20 | N19 | H18 | 116.5° | 120.0° |
| N19 | C17 | O18 | 124.3° | 119.9° |
| N19 | C17 | N16 | 114.6° | 120.0° |
| C17 | N19 | H18 | 116.5° | 120.0° |
| O18 | C17 | N16 | 121.2° | 120.0° |
| C17 | N16 | S13 | 121.9° | 120.0° |
| C17 | N16 | H17 | 119.1° | 120.0° |
| N16 | S13 | O15 | 108.7° | 106.4° |
| N16 | S13 | C10 | 111.0° | 107.2° |
| S13 | N16 | H17 | 119.0° | 120.0° |
| O15 | S13 | C10 | 107.5° | 106.4° |
| S13 | C10 | C11 | 122.6° | 120.0° |
| S13 | C10 | C09 | 115.3° | 120.0° |
| C11 | C10 | C09 | 122.0° | 119.9° |
| C10 | C11 | C12 | 118.4° | 120.0° |
| C10 | C11 | H10 | 120.8° | 120.0° |
| C10 | C09 | C08 | 119.6° | 120.0° |
| C10 | C09 | H9 | 120.2° | 120.0° |
| C11 | C12 | C07 | 119.2° | 120.0° |
| C12 | C11 | H10 | 120.8° | 120.0° |
| C11 | C12 | H11 | 120.4° | 120.0° |
| C09 | C08 | C07 | 119.2° | 120.0° |
| C09 | C08 | H8 | 120.4° | 120.0° |
| C08 | C09 | H9 | 120.2° | 120.0° |
| C12 | C07 | C08 | 121.6° | 120.0° |
| C12 | C07 | C06 | 122.2° | 120.0° |
| C07 | C12 | H11 | 120.4° | 120.1° |
| C08 | C07 | C06 | 116.2° | 120.0° |
| C07 | C08 | H8 | 120.4° | 119.9° |
| C07 | C06 | C05 | 114.2° | 109.5° |
| C07 | C06 | H6 | 108.2° | 109.5° |
| C07 | C06 | H7 | 108.3° | 109.5° |
| C06 | C05 | N04 | 99.9° | 109.5° |
| C06 | C05 | H4 | 111.8° | 109.5° |
| C06 | C05 | H5 | 111.8° | 109.5° |
| C05 | C06 | H6 | 108.3° | 109.4° |
| C05 | C06 | H7 | 108.3° | 109.4° |
| C05 | N04 | C02 | 125.5° | 120.0° |
| N04 | C05 | H4 | 111.8° | 109.5° |
| N04 | C05 | H5 | 111.8° | 109.4° |
| C05 | N04 | H16 | 117.3° | 119.9° |
| N04 | C02 | O03 | 111.6° | 120.0° |
| N04 | C02 | C01 | 126.7° | 120.0° |
| C02 | N04 | H16 | 117.3° | 120.0° |
| O03 | C02 | C01 | 121.7° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H4 | C05 | H5 | 109.5° | 109.4° |
| H6 | C06 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H13 | 180.0° | 179.9° |
| C22 | C23 | C24 | H14 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.1° |
| C22 | C23 | C24 | BR1 | 180.0° | 180.0° |
| C22 | C23 | C24 | C26 | 0.0° | 0.1° |
| C23 | C22 | C21 | H12 | 179.9° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | C26 | 0.1° | 0.0° |
| C22 | C21 | C20 | N19 | 179.7° | 179.7° |
| C21 | C22 | C23 | H14 | 179.9° | 180.0° |
| C23 | C24 | BR1 | C26 | 180.0° | 179.9° |
| C23 | C24 | C26 | C20 | 0.1° | 0.1° |
| C24 | C23 | C22 | H13 | 179.9° | 180.0° |
| C23 | C24 | C26 | H15 | 179.9° | 179.7° |
| C21 | C20 | C26 | C24 | 0.0° | 0.1° |
| C21 | C20 | C26 | N19 | 179.8° | 179.8° |
| C21 | C20 | N19 | C17 | 8.4° | 35.4° |
| C20 | C21 | C22 | H13 | 179.9° | 180.0° |
| C21 | C20 | C26 | H15 | 180.0° | 179.7° |
| C21 | C20 | N19 | H18 | 171.6° | 144.7° |
| BR1 | C24 | C26 | C20 | 180.0° | 180.0° |
| BR1 | C24 | C23 | H14 | 0.0° | 0.1° |
| BR1 | C24 | C26 | H15 | 0.0° | 0.4° |
| C24 | C26 | C20 | H15 | 180.0° | 179.6° |
| C24 | C26 | C20 | N19 | 179.8° | 179.7° |
| C26 | C24 | C23 | H14 | 180.0° | 179.9° |
| O14 | S13 | N16 | C17 | 59.9° | 48.5° |
| O14 | S13 | N16 | O15 | 113.4° | 132.9° |
| O14 | S13 | N16 | C10 | 128.7° | 113.5° |
| O14 | S13 | O15 | C10 | 120.1° | 122.9° |
| O14 | S13 | C10 | C11 | 19.0° | 156.5° |
| O14 | S13 | C10 | C09 | 160.4° | 23.8° |
| O14 | S13 | N16 | H17 | 120.1° | 131.5° |
| C26 | C20 | N19 | C17 | 171.4° | 144.9° |
| C26 | C20 | C21 | H12 | 179.9° | 179.9° |
| C26 | C20 | N19 | H18 | 8.6° | 35.1° |
| C20 | N19 | C17 | H18 | 180.0° | 179.9° |
| C20 | N19 | C17 | O18 | 1.1° | 4.7° |
| C20 | N19 | C17 | N16 | 179.4° | 175.4° |
| N19 | C20 | C21 | H12 | 0.3° | 0.3° |
| N19 | C20 | C26 | H15 | 0.2° | 0.1° |
| N19 | C17 | O18 | N16 | 179.4° | 179.9° |
| N19 | C17 | N16 | S13 | 179.3° | 180.0° |
| N19 | C17 | N16 | H17 | 0.7° | 0.1° |
| O18 | C17 | N16 | S13 | 0.1° | 0.0° |
| O18 | C17 | N16 | H17 | 179.9° | 180.0° |
| O18 | C17 | N19 | H18 | 178.9° | 175.4° |
| C17 | N16 | S13 | H17 | 180.0° | 179.9° |
| C17 | N16 | S13 | O15 | 173.3° | 178.5° |
| C17 | N16 | S13 | C10 | 68.8° | 65.0° |
| N16 | C17 | N19 | H18 | 0.5° | 4.6° |
| N16 | S13 | O15 | C10 | 120.2° | 114.1° |
| N16 | S13 | C10 | C11 | 109.3° | 90.0° |
| N16 | S13 | C10 | C09 | 71.4° | 89.7° |
| O15 | S13 | C10 | C11 | 132.0° | 23.5° |
| O15 | S13 | C10 | C09 | 47.3° | 156.7° |
| O15 | S13 | N16 | H17 | 6.7° | 1.4° |
| S13 | C10 | C11 | C09 | 179.3° | 179.7° |
| S13 | C10 | C11 | C12 | 179.8° | 180.0° |
| S13 | C10 | C09 | C08 | 179.7° | 179.7° |
| S13 | C10 | C09 | H9 | 0.3° | 0.3° |
| S13 | C10 | C11 | H10 | 0.2° | 0.3° |
| C10 | S13 | N16 | H17 | 111.2° | 115.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.4° | 0.0° |
| C10 | C11 | C12 | C07 | 0.3° | 0.5° |
| C11 | C10 | C09 | H9 | 179.6° | 180.0° |
| C10 | C11 | C12 | H11 | 179.7° | 180.0° |
| C09 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C09 | C08 | H9 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C10 | C09 | C08 | H8 | 179.9° | 180.0° |
| C09 | C10 | C11 | H10 | 179.5° | 180.0° |
| C11 | C12 | C07 | H11 | 180.0° | 179.5° |
| C11 | C12 | C07 | C08 | 0.1° | 0.5° |
| C11 | C12 | C07 | C06 | 179.6° | 179.7° |
| C09 | C08 | C07 | C12 | 0.0° | 0.3° |
| C09 | C08 | C07 | H8 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 179.7° | 179.9° |
| C12 | C07 | C08 | C06 | 179.7° | 179.8° |
| C12 | C07 | C06 | C05 | 20.8° | 90.2° |
| C12 | C07 | C06 | H6 | 141.5° | 149.8° |
| C12 | C07 | C06 | H7 | 99.9° | 29.7° |
| C12 | C07 | C08 | H8 | 180.0° | 179.7° |
| C07 | C12 | C11 | H10 | 179.7° | 179.7° |
| C08 | C07 | C06 | C05 | 158.8° | 90.0° |
| C08 | C07 | C06 | H6 | 38.1° | 30.0° |
| C08 | C07 | C06 | H7 | 80.4° | 150.1° |
| C07 | C08 | C09 | H9 | 179.9° | 180.0° |
| C08 | C07 | C12 | H11 | 180.0° | 180.0° |
| C07 | C06 | C05 | H6 | 120.7° | 120.0° |
| C07 | C06 | C05 | H7 | 120.7° | 120.0° |
| C07 | C06 | C05 | N04 | 138.8° | 180.0° |
| C07 | C06 | C05 | H4 | 20.4° | 60.0° |
| C07 | C06 | C05 | H5 | 102.8° | 60.0° |
| C07 | C06 | H6 | H7 | 117.8° | 120.0° |
| C06 | C07 | C08 | H8 | 0.3° | 0.1° |
| C06 | C07 | C12 | H11 | 0.4° | 0.2° |
| C06 | C05 | N04 | H4 | 118.4° | 120.1° |
| C06 | C05 | N04 | H5 | 118.4° | 120.0° |
| C06 | C05 | N04 | C02 | 106.7° | 180.0° |
| C06 | C05 | H4 | H5 | 124.4° | 120.0° |
| C05 | C06 | H6 | H7 | 117.9° | 119.9° |
| C06 | C05 | N04 | H16 | 73.3° | 0.0° |
| C05 | N04 | C02 | H16 | 180.0° | 180.0° |
| C05 | N04 | C02 | O03 | 177.0° | 0.0° |
| C05 | N04 | C02 | C01 | 1.1° | 180.0° |
| N04 | C05 | H4 | H5 | 124.5° | 119.9° |
| N04 | C05 | C06 | H6 | 100.5° | 60.0° |
| N04 | C05 | C06 | H7 | 18.1° | 60.0° |
| N04 | C02 | O03 | C01 | 178.2° | 180.0° |
| N04 | C02 | C01 | H1 | 177.9° | 90.0° |
| N04 | C02 | C01 | H2 | 62.0° | 30.1° |
| N04 | C02 | C01 | H3 | 57.9° | 150.0° |
| C02 | N04 | C05 | H4 | 134.9° | 59.9° |
| C02 | N04 | C05 | H5 | 11.7° | 60.0° |
| O03 | C02 | C01 | H1 | 0.0° | 90.0° |
| O03 | C02 | C01 | H2 | 120.0° | 149.9° |
| O03 | C02 | C01 | H3 | 120.0° | 30.0° |
| O03 | C02 | N04 | H16 | 3.1° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | N04 | H16 | 178.8° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C05 | C06 | H6 | 141.1° | 60.1° |
| H4 | C05 | C06 | H7 | 100.3° | 180.0° |
| H4 | C05 | N04 | H16 | 45.1° | 120.0° |
| H5 | C05 | C06 | H6 | 17.9° | 180.0° |
| H5 | C05 | C06 | H7 | 136.5° | 60.0° |
| H5 | C05 | N04 | H16 | 168.3° | 120.0° |
| H8 | C08 | C09 | H9 | 0.1° | 0.0° |
| H10 | C11 | C12 | H11 | 0.3° | 0.2° |
| H12 | C21 | C22 | H13 | 0.1° | 0.0° |
| H13 | C22 | C23 | H14 | 0.1° | 0.1° |
