TJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.44Å | |
| N02 | C03 | sing | 1.38Å | 1.43Å | |
| C03 | N04 | doub | 1.30Å | 1.41Å | Aromatic |
| C03 | S33 | sing | 1.71Å | 1.62Å | Aromatic |
| N04 | C05 | sing | 1.31Å | 1.48Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.50Å | |
| C05 | C07 | doub | 1.35Å | 1.44Å | Aromatic |
| C07 | C08 | sing | 1.47Å | 1.49Å | |
| C07 | S33 | sing | 1.76Å | 1.62Å | Aromatic |
| C08 | N09 | doub | 1.33Å | 1.34Å | Aromatic |
| C08 | C30 | sing | 1.42Å | 1.40Å | Aromatic |
| N09 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.43Å | |
| C10 | N28 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C22 | sing | 1.48Å | 1.49Å | |
| C11 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| N11 | C12 | sing | 1.40Å | 1.43Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | O19 | sing | 1.43Å | 1.44Å | |
| C19 | C20 | sing | 1.53Å | 1.49Å | |
| O19 | C26 | sing | 1.43Å | 1.45Å | |
| C20 | N21 | sing | 1.47Å | 1.36Å | |
| N21 | C22 | sing | 1.35Å | 1.43Å | |
| N21 | C25 | sing | 1.47Å | 1.36Å | |
| C22 | O24 | doub | 1.22Å | 1.22Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| N28 | C29 | sing | 1.32Å | 1.34Å | Aromatic |
| C29 | C30 | doub | 1.40Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.43Å | 1.49Å | |
| C31 | N32 | trip | 1.14Å | 1.14Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| C06 | H06B | sing | 1.09Å | 1.10Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 120.8° | 120.0° |
| N02 | C01 | H01 | 109.5° | 109.5° |
| N02 | C01 | H01A | 109.4° | 109.4° |
| N02 | C01 | H01B | 109.5° | 109.5° |
| C01 | N02 | HN02 | 106.6° | 119.9° |
| N02 | C03 | N04 | 125.1° | 124.9° |
| N02 | C03 | S33 | 125.4° | 124.8° |
| C03 | N02 | HN02 | 106.6° | 120.0° |
| N04 | C03 | S33 | 109.5° | 110.3° |
| C03 | N04 | C05 | 111.1° | 117.1° |
| C03 | S33 | C07 | 100.3° | 90.4° |
| N04 | C05 | C06 | 123.6° | 122.9° |
| N04 | C05 | C07 | 110.0° | 114.3° |
| C06 | C05 | C07 | 126.5° | 122.8° |
| C05 | C06 | H06 | 109.5° | 109.5° |
| C05 | C06 | H06A | 109.5° | 109.5° |
| C05 | C06 | H06B | 109.5° | 109.5° |
| C05 | C07 | C08 | 127.9° | 126.1° |
| C05 | C07 | S33 | 109.2° | 107.9° |
| C08 | C07 | S33 | 122.9° | 126.0° |
| C07 | C08 | N09 | 119.1° | 120.7° |
| C07 | C08 | C30 | 122.2° | 120.7° |
| N09 | C08 | C30 | 118.8° | 118.7° |
| C08 | N09 | C10 | 121.5° | 120.7° |
| C08 | C30 | C29 | 118.5° | 118.1° |
| C08 | C30 | C31 | 122.2° | 120.9° |
| N09 | C10 | N11 | 122.0° | 119.0° |
| N09 | C10 | N28 | 120.5° | 122.1° |
| N11 | C10 | N28 | 117.4° | 118.9° |
| C10 | N11 | C12 | 125.5° | 120.0° |
| C10 | N11 | HN11 | 117.3° | 119.9° |
| C10 | N28 | C29 | 121.4° | 121.2° |
| C15 | C11 | C22 | 122.2° | 120.1° |
| C15 | C11 | C27 | 119.2° | 119.8° |
| C11 | C15 | C14 | 120.3° | 120.0° |
| C11 | C15 | H15 | 119.9° | 120.0° |
| C22 | C11 | C27 | 118.6° | 120.1° |
| C11 | C22 | N21 | 123.9° | 120.0° |
| C11 | C22 | O24 | 118.0° | 120.0° |
| C11 | C27 | C12 | 121.0° | 119.8° |
| C11 | C27 | H27 | 119.5° | 120.2° |
| N11 | C12 | C13 | 122.0° | 120.0° |
| N11 | C12 | C27 | 118.9° | 120.0° |
| C12 | N11 | HN11 | 117.2° | 120.1° |
| C13 | C12 | C27 | 119.1° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.2° |
| C12 | C13 | H13 | 119.7° | 119.9° |
| C12 | C27 | H27 | 119.5° | 120.1° |
| C13 | C14 | C15 | 119.9° | 120.2° |
| C14 | C13 | H13 | 119.7° | 119.9° |
| C13 | C14 | H14 | 120.1° | 119.9° |
| C15 | C14 | H14 | 120.1° | 119.9° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| O19 | C19 | C20 | 110.3° | 109.2° |
| C19 | O19 | C26 | 111.1° | 114.2° |
| O19 | C19 | H19 | 109.3° | 109.6° |
| O19 | C19 | H19A | 109.3° | 109.6° |
| C19 | C20 | N21 | 110.7° | 108.4° |
| C20 | C19 | H19 | 109.2° | 109.5° |
| C20 | C19 | H19A | 109.2° | 109.5° |
| C19 | C20 | H20 | 109.2° | 109.7° |
| C19 | C20 | H20A | 109.2° | 109.7° |
| O19 | C26 | C25 | 115.9° | 109.2° |
| O19 | C26 | H26 | 107.9° | 109.6° |
| O19 | C26 | H26A | 107.9° | 109.5° |
| C20 | N21 | C22 | 119.9° | 121.0° |
| C20 | N21 | C25 | 123.7° | 118.1° |
| N21 | C20 | H20 | 109.2° | 109.7° |
| N21 | C20 | H20A | 109.2° | 109.7° |
| C22 | N21 | C25 | 116.4° | 120.9° |
| N21 | C22 | O24 | 118.2° | 120.0° |
| N21 | C25 | C26 | 113.1° | 108.4° |
| N21 | C25 | H25 | 108.6° | 109.7° |
| N21 | C25 | H25A | 108.6° | 109.7° |
| C26 | C25 | H25 | 108.5° | 109.7° |
| C26 | C25 | H25A | 108.5° | 109.6° |
| C25 | C26 | H26 | 107.9° | 109.5° |
| C25 | C26 | H26A | 107.8° | 109.4° |
| N28 | C29 | C30 | 119.3° | 119.2° |
| N28 | C29 | H29 | 120.3° | 120.4° |
| C29 | C30 | C31 | 119.3° | 121.0° |
| C30 | C29 | H29 | 120.3° | 120.4° |
| C30 | C31 | N32 | 179.7° | 180.0° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.5° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.4° |
| H06 | C06 | H06A | 109.5° | 109.5° |
| H06 | C06 | H06B | 109.5° | 109.4° |
| H06A | C06 | H06B | 109.4° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.7° |
| H25 | C25 | H25A | 109.5° | 109.7° |
| H26 | C26 | H26A | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | HN02 | 121.6° | 180.0° |
| C01 | N02 | C03 | N04 | 159.2° | 0.0° |
| C01 | N02 | C03 | S33 | 20.7° | 179.7° |
| N02 | C01 | H01 | H01A | 120.0° | 120.0° |
| N02 | C01 | H01 | H01B | 120.0° | 120.0° |
| N02 | C01 | H01A | H01B | 120.0° | 119.9° |
| N02 | C03 | N04 | S33 | 179.9° | 179.8° |
| N02 | C03 | N04 | C05 | 179.8° | 180.0° |
| N02 | C03 | S33 | C07 | 180.0° | 179.9° |
| C03 | N02 | C01 | H01 | 180.0° | 180.0° |
| C03 | N02 | C01 | H01A | 60.0° | 59.9° |
| C03 | N02 | C01 | H01B | 60.0° | 60.0° |
| C03 | N04 | C05 | C06 | 179.9° | 180.0° |
| C03 | N04 | C05 | C07 | 0.2° | 0.0° |
| N04 | C03 | S33 | C07 | 0.1° | 0.3° |
| N04 | C03 | N02 | HN02 | 79.2° | 180.0° |
| S33 | C03 | N04 | C05 | 0.1° | 0.2° |
| C03 | S33 | C07 | C05 | 0.2° | 0.3° |
| C03 | S33 | C07 | C08 | 179.7° | 179.9° |
| S33 | C03 | N02 | HN02 | 100.9° | 0.3° |
| N04 | C05 | C06 | C07 | 179.6° | 180.0° |
| N04 | C05 | C07 | C08 | 179.7° | 180.0° |
| N04 | C05 | C07 | S33 | 0.3° | 0.2° |
| N04 | C05 | C06 | H06 | 0.0° | 90.0° |
| N04 | C05 | C06 | H06A | 120.0° | 150.0° |
| N04 | C05 | C06 | H06B | 120.0° | 30.0° |
| C06 | C05 | C07 | C08 | 0.6° | 0.1° |
| C06 | C05 | C07 | S33 | 179.9° | 179.7° |
| C05 | C06 | H06 | H06A | 120.0° | 120.1° |
| C05 | C06 | H06 | H06B | 120.0° | 120.0° |
| C05 | C06 | H06A | H06B | 120.0° | 120.0° |
| C05 | C07 | C08 | S33 | 179.4° | 179.8° |
| C05 | C07 | C08 | N09 | 120.9° | 0.1° |
| C05 | C07 | C08 | C30 | 60.5° | 179.7° |
| C07 | C05 | C06 | H06 | 179.6° | 90.0° |
| C07 | C05 | C06 | H06A | 60.4° | 30.0° |
| C07 | C05 | C06 | H06B | 59.6° | 150.1° |
| C07 | C08 | N09 | C30 | 178.6° | 179.7° |
| C07 | C08 | N09 | C10 | 179.1° | 180.0° |
| C07 | C08 | C30 | C29 | 179.3° | 179.7° |
| C07 | C08 | C30 | C31 | 1.1° | 0.0° |
| S33 | C07 | C08 | N09 | 59.7° | 179.7° |
| S33 | C07 | C08 | C30 | 118.9° | 0.1° |
| C08 | N09 | C10 | N11 | 179.8° | 180.0° |
| C08 | N09 | C10 | N28 | 0.1° | 0.0° |
| N09 | C08 | C30 | C29 | 0.7° | 0.6° |
| N09 | C08 | C30 | C31 | 179.7° | 179.7° |
| C30 | C08 | N09 | C10 | 0.4° | 0.3° |
| C08 | C30 | C29 | N28 | 0.5° | 0.6° |
| C08 | C30 | C29 | C31 | 179.6° | 179.7° |
| C08 | C30 | C31 | N32 | 141.9° | 178.7° |
| C08 | C30 | C29 | H29 | 179.5° | 179.7° |
| N09 | C10 | N11 | N28 | 179.7° | 180.0° |
| N09 | C10 | N11 | C12 | 22.2° | 174.3° |
| N09 | C10 | N28 | C29 | 0.3° | 0.0° |
| N09 | C10 | N11 | HN11 | 157.9° | 5.8° |
| C10 | N11 | C12 | HN11 | 180.0° | 179.9° |
| C10 | N11 | C12 | C13 | 22.3° | 37.0° |
| C10 | N11 | C12 | C27 | 158.5° | 143.0° |
| N11 | C10 | N28 | C29 | 179.9° | 180.0° |
| N28 | C10 | N11 | C12 | 158.1° | 5.7° |
| C10 | N28 | C29 | C30 | 0.0° | 0.3° |
| N28 | C10 | N11 | HN11 | 21.9° | 174.2° |
| C10 | N28 | C29 | H29 | 180.0° | 180.0° |
| C15 | C11 | C22 | C27 | 178.4° | 179.8° |
| C15 | C11 | C27 | C12 | 1.0° | 0.1° |
| C11 | C15 | C14 | C13 | 0.7° | 0.4° |
| C11 | C15 | C14 | H15 | 180.0° | 179.9° |
| C15 | C11 | C22 | N21 | 63.4° | 135.4° |
| C15 | C11 | C22 | O24 | 117.0° | 44.7° |
| C11 | C15 | C14 | H14 | 179.3° | 180.0° |
| C15 | C11 | C27 | H27 | 179.0° | 180.0° |
| C22 | C11 | C27 | C12 | 179.4° | 179.7° |
| C22 | C11 | C15 | C14 | 179.8° | 179.9° |
| C11 | C22 | N21 | C20 | 0.2° | 4.2° |
| C11 | C22 | N21 | O24 | 179.6° | 179.9° |
| C11 | C22 | N21 | C25 | 179.7° | 175.8° |
| C22 | C11 | C15 | H15 | 0.2° | 0.1° |
| C22 | C11 | C27 | H27 | 0.6° | 0.3° |
| C11 | C27 | C12 | N11 | 179.3° | 179.9° |
| C11 | C27 | C12 | C13 | 0.1° | 0.0° |
| C11 | C27 | C12 | H27 | 180.0° | 180.0° |
| C27 | C11 | C15 | C14 | 1.4° | 0.1° |
| C27 | C11 | C22 | N21 | 118.1° | 44.8° |
| C27 | C11 | C22 | O24 | 61.4° | 135.1° |
| C27 | C11 | C15 | H15 | 178.7° | 179.7° |
| N11 | C12 | C13 | C27 | 179.2° | 179.9° |
| N11 | C12 | C13 | C14 | 180.0° | 179.8° |
| N11 | C12 | C13 | H13 | 0.0° | 0.1° |
| N11 | C12 | C27 | H27 | 0.6° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.5° |
| C13 | C12 | N11 | HN11 | 157.7° | 143.0° |
| C12 | C13 | C14 | H14 | 179.6° | 179.9° |
| C13 | C12 | C27 | H27 | 179.9° | 180.0° |
| C27 | C12 | C13 | C14 | 0.8° | 0.3° |
| C27 | C12 | N11 | HN11 | 21.5° | 36.9° |
| C27 | C12 | C13 | H13 | 179.2° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.6° |
| C13 | C14 | C15 | H15 | 179.3° | 179.4° |
| C15 | C14 | C13 | H13 | 179.7° | 179.8° |
| O19 | C19 | C20 | H19 | 120.1° | 120.0° |
| O19 | C19 | C20 | H19A | 120.1° | 120.0° |
| O19 | C19 | C20 | N21 | 52.3° | 52.3° |
| C19 | O19 | C26 | C25 | 18.9° | 62.6° |
| O19 | C19 | H19 | H19A | 119.6° | 120.2° |
| O19 | C19 | C20 | H20 | 172.4° | 172.0° |
| O19 | C19 | C20 | H20A | 67.9° | 67.4° |
| C19 | O19 | C26 | H26 | 139.8° | 177.5° |
| C19 | O19 | C26 | H26A | 102.1° | 57.3° |
| C20 | C19 | O19 | C26 | 58.5° | 62.6° |
| C19 | C20 | N21 | H20 | 120.2° | 119.7° |
| C19 | C20 | N21 | H20A | 120.2° | 119.8° |
| C19 | C20 | N21 | C22 | 176.5° | 129.5° |
| C19 | C20 | N21 | C25 | 3.6° | 50.6° |
| C20 | C19 | H19 | H19A | 119.6° | 120.1° |
| C19 | C20 | H20 | H20A | 119.4° | 120.5° |
| O19 | C26 | C25 | N21 | 26.9° | 52.2° |
| O19 | C26 | C25 | H26 | 120.9° | 120.0° |
| O19 | C26 | C25 | H26A | 120.9° | 119.9° |
| C26 | O19 | C19 | H19 | 61.6° | 57.3° |
| C26 | O19 | C19 | H19A | 178.7° | 177.4° |
| O19 | C26 | C25 | H25 | 93.7° | 172.0° |
| O19 | C26 | C25 | H25A | 147.4° | 67.4° |
| O19 | C26 | H26 | H26A | 117.1° | 120.2° |
| C20 | N21 | C22 | C25 | 179.9° | 180.0° |
| C20 | N21 | C22 | O24 | 179.8° | 175.7° |
| C20 | N21 | C25 | C26 | 35.7° | 50.5° |
| N21 | C20 | C19 | H19 | 67.9° | 67.6° |
| N21 | C20 | C19 | H19A | 172.4° | 172.3° |
| N21 | C20 | H20 | H20A | 119.4° | 120.6° |
| C20 | N21 | C25 | H25 | 84.8° | 170.3° |
| C20 | N21 | C25 | H25A | 156.2° | 69.1° |
| C22 | N21 | C25 | C26 | 144.2° | 129.5° |
| C22 | N21 | C20 | H20 | 56.3° | 9.7° |
| C22 | N21 | C20 | H20A | 63.3° | 110.8° |
| C22 | N21 | C25 | H25 | 95.2° | 9.7° |
| C22 | N21 | C25 | H25A | 23.7° | 110.9° |
| C25 | N21 | C22 | O24 | 0.2° | 4.3° |
| N21 | C25 | C26 | H25 | 120.6° | 119.8° |
| N21 | C25 | C26 | H25A | 120.5° | 119.6° |
| C25 | N21 | C20 | H20 | 123.8° | 170.3° |
| C25 | N21 | C20 | H20A | 116.6° | 69.2° |
| N21 | C25 | H25 | H25A | 118.4° | 120.6° |
| N21 | C25 | C26 | H26 | 94.1° | 172.2° |
| N21 | C25 | C26 | H26A | 147.8° | 67.7° |
| C26 | C25 | H25 | H25A | 118.3° | 120.5° |
| C25 | C26 | H26 | H26A | 117.1° | 120.0° |
| N28 | C29 | C30 | H29 | 180.0° | 179.7° |
| N28 | C29 | C30 | C31 | 179.9° | 179.7° |
| C29 | C30 | C31 | N32 | 37.7° | 1.6° |
| C31 | C30 | C29 | H29 | 0.1° | 0.0° |
| H01 | C01 | H01A | H01B | 120.0° | 120.0° |
| H01 | C01 | N02 | HN02 | 58.4° | 0.0° |
| H01A | C01 | N02 | HN02 | 61.6° | 120.0° |
| H01B | C01 | N02 | HN02 | 178.5° | 120.0° |
| H06 | C06 | H06A | H06B | 120.0° | 119.9° |
| H13 | C13 | C14 | H14 | 0.4° | 0.2° |
| H14 | C14 | C15 | H15 | 0.7° | 0.2° |
| H19 | C19 | C20 | H20 | 52.3° | 52.0° |
| H19 | C19 | C20 | H20A | 172.0° | 172.6° |
| H19A | C19 | C20 | H20 | 67.4° | 68.0° |
| H19A | C19 | C20 | H20A | 52.2° | 52.5° |
| H25 | C25 | C26 | H26 | 145.4° | 68.0° |
| H25 | C25 | C26 | H26A | 27.3° | 52.1° |
| H25A | C25 | C26 | H26 | 26.5° | 52.6° |
| H25A | C25 | C26 | H26A | 91.6° | 172.7° |
