T2A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | sing | 1.39Å | 1.37Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.45Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.33Å | Aromatic |
| N4 | C5 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C7 | sing | 1.51Å | 1.46Å | |
| C7 | N8 | sing | 1.33Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.47Å | Aromatic |
| C15 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | O28 | sing | 1.36Å | 1.39Å | |
| C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | O26 | sing | 1.36Å | 1.39Å | |
| O24 | C22 | sing | 1.36Å | 1.39Å | |
| C23 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| N4 | C3 | sing | 1.34Å | 1.34Å | Aromatic |
| N17 | C3 | sing | 1.39Å | 1.41Å | |
| N8 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| N17 | C18 | sing | 1.40Å | 1.41Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C23 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | O24 | sing | 1.43Å | 1.42Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| O26 | C27 | sing | 1.43Å | 1.42Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| O28 | C29 | sing | 1.43Å | 1.43Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | N2 | 118.8° | 118.5° |
| C6 | N1 | C9 | 112.9° | 106.9° |
| N1 | C6 | C5 | 123.4° | 118.7° |
| N1 | C6 | C7 | 104.7° | 106.4° |
| N2 | N1 | C9 | 128.2° | 134.7° |
| N1 | N2 | C3 | 113.7° | 119.7° |
| N1 | C9 | C10 | 129.6° | 125.4° |
| N1 | C9 | N8 | 104.7° | 109.2° |
| N4 | C5 | C6 | 116.8° | 119.4° |
| N4 | C5 | H5 | 121.6° | 120.3° |
| C5 | N4 | C3 | 121.1° | 121.8° |
| C6 | C5 | H5 | 121.6° | 120.3° |
| C5 | C6 | C7 | 131.9° | 134.9° |
| C6 | C7 | C16 | 132.7° | 126.1° |
| C6 | C7 | N8 | 106.5° | 107.7° |
| C16 | C7 | N8 | 120.8° | 126.2° |
| C7 | C16 | H16 | 109.5° | 109.5° |
| C7 | C16 | H16A | 109.5° | 109.4° |
| C7 | C16 | H16B | 109.5° | 109.5° |
| C7 | N8 | C9 | 111.2° | 109.9° |
| C9 | C10 | C15 | 120.2° | 120.1° |
| C9 | C10 | C11 | 117.4° | 120.1° |
| C10 | C9 | N8 | 125.6° | 125.4° |
| C15 | C10 | C11 | 122.3° | 119.7° |
| C10 | C15 | C14 | 118.2° | 119.8° |
| C10 | C15 | H15 | 120.9° | 120.1° |
| C10 | C11 | C12 | 119.0° | 119.8° |
| C10 | C11 | H11 | 120.4° | 120.1° |
| C14 | C13 | C12 | 121.3° | 120.3° |
| C14 | C13 | H13 | 119.4° | 119.9° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C13 | C14 | H14 | 120.0° | 119.9° |
| C12 | C13 | H13 | 119.4° | 119.8° |
| C13 | C12 | C11 | 119.1° | 120.2° |
| C13 | C12 | H12 | 120.4° | 119.9° |
| C14 | C15 | H15 | 120.9° | 120.1° |
| C15 | C14 | H14 | 120.0° | 119.9° |
| C21 | C20 | C19 | 119.9° | 120.0° |
| C21 | C20 | O28 | 119.5° | 119.9° |
| C20 | C21 | C22 | 119.5° | 120.0° |
| C20 | C21 | O26 | 119.9° | 120.0° |
| C19 | C20 | O28 | 120.7° | 120.1° |
| C20 | C19 | C18 | 120.9° | 120.0° |
| C20 | C19 | H19 | 119.6° | 120.0° |
| C20 | O28 | C29 | 107.2° | 117.0° |
| C22 | C21 | O26 | 120.6° | 120.0° |
| C21 | C22 | O24 | 119.8° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C21 | O26 | C27 | 107.2° | 117.0° |
| O24 | C22 | C23 | 120.0° | 120.0° |
| C22 | O24 | C25 | 107.6° | 117.0° |
| C22 | C23 | C18 | 121.0° | 120.0° |
| C22 | C23 | H23 | 119.5° | 120.0° |
| N2 | C3 | N4 | 126.2° | 122.0° |
| N2 | C3 | N17 | 119.5° | 119.0° |
| N4 | C3 | N17 | 114.3° | 119.0° |
| C3 | N17 | C18 | 127.2° | 120.0° |
| C3 | N17 | HN17 | 116.4° | 120.0° |
| C12 | C11 | H11 | 120.5° | 120.1° |
| C11 | C12 | H12 | 120.4° | 119.9° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| C18 | N17 | HN17 | 116.4° | 120.0° |
| N17 | C18 | C23 | 118.2° | 120.0° |
| N17 | C18 | C19 | 123.2° | 120.0° |
| C23 | C18 | C19 | 118.6° | 120.0° |
| C18 | C23 | H23 | 119.6° | 120.0° |
| C18 | C19 | H19 | 119.5° | 119.9° |
| O24 | C25 | H25 | 109.5° | 109.5° |
| O24 | C25 | H25A | 109.5° | 109.5° |
| O24 | C25 | H25B | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.4° |
| H25 | C25 | H25B | 109.5° | 109.4° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| O26 | C27 | H27 | 109.5° | 109.4° |
| O26 | C27 | H27A | 109.4° | 109.5° |
| O26 | C27 | H27B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.4° |
| O28 | C29 | H29 | 109.5° | 109.5° |
| O28 | C29 | H29A | 109.5° | 109.5° |
| O28 | C29 | H29B | 109.5° | 109.5° |
| H29 | C29 | H29A | 109.5° | 109.4° |
| H29 | C29 | H29B | 109.5° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | N2 | C9 | 180.0° | 179.8° |
| N1 | C6 | C5 | N4 | 0.5° | 0.2° |
| N1 | C6 | C5 | C7 | 178.9° | 180.0° |
| N1 | C6 | C5 | H5 | 179.5° | 180.0° |
| N1 | C6 | C7 | C16 | 179.8° | 180.0° |
| N1 | C6 | C7 | N8 | 0.4° | 0.0° |
| C6 | N1 | C9 | C10 | 178.4° | 180.0° |
| C6 | N1 | N2 | C3 | 0.3° | 0.3° |
| C6 | N1 | C9 | N8 | 0.0° | 0.0° |
| N2 | N1 | C6 | C5 | 0.5° | 0.2° |
| N2 | N1 | C6 | C7 | 179.7° | 179.8° |
| N2 | N1 | C9 | C10 | 1.6° | 0.2° |
| N1 | N2 | C3 | N4 | 0.0° | 0.1° |
| N1 | N2 | C3 | N17 | 179.9° | 180.0° |
| N2 | N1 | C9 | N8 | 180.0° | 179.7° |
| C9 | N1 | C6 | C5 | 179.5° | 180.0° |
| C9 | N1 | C6 | C7 | 0.3° | 0.0° |
| N1 | C9 | N8 | C7 | 0.2° | 0.0° |
| N1 | C9 | C10 | N8 | 178.1° | 179.9° |
| N1 | C9 | C10 | C15 | 60.7° | 15.2° |
| N1 | C9 | C10 | C11 | 119.2° | 165.0° |
| C9 | N1 | N2 | C3 | 179.7° | 180.0° |
| N4 | C5 | C6 | H5 | 180.0° | 179.8° |
| N4 | C5 | C6 | C7 | 179.4° | 179.8° |
| C5 | N4 | C3 | N2 | 0.1° | 0.5° |
| C5 | N4 | C3 | N17 | 179.9° | 179.6° |
| C5 | C6 | C7 | C16 | 0.7° | 0.0° |
| C5 | C6 | C7 | N8 | 179.5° | 180.0° |
| C6 | C5 | N4 | C3 | 0.1° | 0.5° |
| H5 | C5 | C6 | C7 | 0.6° | 0.0° |
| H5 | C5 | N4 | C3 | 179.9° | 179.7° |
| C6 | C7 | C16 | N8 | 179.8° | 180.0° |
| C6 | C7 | N8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C16 | H16 | 51.7° | 90.0° |
| C6 | C7 | C16 | H16A | 171.7° | 150.0° |
| C6 | C7 | C16 | H16B | 68.2° | 30.0° |
| C16 | C7 | N8 | C9 | 179.8° | 180.0° |
| C7 | C16 | H16 | H16A | 120.0° | 120.0° |
| C7 | C16 | H16 | H16B | 120.0° | 120.0° |
| C7 | C16 | H16A | H16B | 120.0° | 120.0° |
| C7 | N8 | C9 | C10 | 178.3° | 179.9° |
| N8 | C7 | C16 | H16 | 128.1° | 90.0° |
| N8 | C7 | C16 | H16A | 8.1° | 30.0° |
| N8 | C7 | C16 | H16B | 112.0° | 150.0° |
| C9 | C10 | C15 | C11 | 179.8° | 179.8° |
| C9 | C10 | C15 | C14 | 179.8° | 179.8° |
| C9 | C10 | C15 | H15 | 0.2° | 0.2° |
| C9 | C10 | C11 | C12 | 179.8° | 179.8° |
| C9 | C10 | C11 | H11 | 0.2° | 0.3° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C15 | C10 | C9 | N8 | 121.3° | 164.7° |
| C15 | C10 | C11 | C12 | 0.0° | 0.0° |
| C15 | C10 | C11 | H11 | 179.9° | 179.9° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C11 | C10 | C15 | H15 | 179.9° | 180.0° |
| C11 | C10 | C9 | N8 | 58.9° | 15.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C12 | C11 | 179.9° | 180.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H15 | C15 | C14 | H14 | 0.0° | 0.1° |
| C21 | C20 | C19 | O28 | 179.3° | 179.7° |
| C20 | C21 | C22 | O26 | 179.5° | 180.0° |
| C20 | C21 | C22 | O24 | 179.7° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C19 | C18 | 0.7° | 0.3° |
| C21 | C20 | C19 | H19 | 179.3° | 179.7° |
| C20 | C21 | O26 | C27 | 90.6° | 90.0° |
| C21 | C20 | O28 | C29 | 169.3° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.3° |
| C19 | C20 | C21 | O26 | 180.0° | 179.7° |
| C20 | C19 | C18 | N17 | 179.9° | 180.0° |
| C20 | C19 | C18 | C23 | 0.6° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C20 | O28 | C29 | 11.4° | 0.3° |
| O28 | C20 | C21 | C22 | 179.8° | 180.0° |
| O28 | C20 | C21 | O26 | 0.8° | 0.0° |
| O28 | C20 | C19 | C18 | 180.0° | 180.0° |
| O28 | C20 | C19 | H19 | 0.0° | 0.1° |
| C20 | O28 | C29 | H29 | 10.8° | 60.0° |
| C20 | O28 | C29 | H29A | 109.2° | 60.0° |
| C20 | O28 | C29 | H29B | 130.8° | 180.0° |
| C21 | C22 | O24 | C23 | 179.9° | 179.9° |
| C21 | C22 | C23 | C18 | 0.1° | 0.3° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C21 | C22 | O24 | C25 | 149.9° | 180.0° |
| C22 | C21 | O26 | C27 | 89.9° | 90.0° |
| O26 | C21 | C22 | O24 | 0.2° | 0.0° |
| O26 | C21 | C22 | C23 | 179.7° | 180.0° |
| C21 | O26 | C27 | H27 | 77.4° | 59.9° |
| C21 | O26 | C27 | H27A | 42.6° | 60.0° |
| C21 | O26 | C27 | H27B | 162.6° | 180.0° |
| O24 | C22 | C23 | C18 | 179.8° | 179.7° |
| O24 | C22 | C23 | H23 | 0.2° | 0.0° |
| C22 | O24 | C25 | H25 | 159.2° | 60.0° |
| C22 | O24 | C25 | H25A | 39.2° | 60.0° |
| C22 | O24 | C25 | H25B | 80.8° | 180.0° |
| C22 | C23 | C18 | N17 | 179.6° | 179.7° |
| C22 | C23 | C18 | H23 | 180.0° | 179.7° |
| C22 | C23 | C18 | C19 | 0.3° | 0.3° |
| C23 | C22 | O24 | C25 | 30.2° | 0.1° |
| N2 | C3 | N4 | N17 | 179.9° | 179.9° |
| N2 | C3 | N17 | C18 | 3.0° | 174.4° |
| N2 | C3 | N17 | HN17 | 176.9° | 5.6° |
| N4 | C3 | N17 | C18 | 177.0° | 5.5° |
| N4 | C3 | N17 | HN17 | 3.0° | 174.5° |
| C3 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C3 | N17 | C18 | C23 | 143.6° | 33.5° |
| C3 | N17 | C18 | C19 | 37.1° | 146.5° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| N17 | C18 | C23 | C19 | 179.3° | 180.0° |
| N17 | C18 | C19 | H19 | 0.1° | 0.0° |
| N17 | C18 | C23 | H23 | 0.3° | 0.0° |
| HN17 | N17 | C18 | C23 | 36.3° | 146.5° |
| HN17 | N17 | C18 | C19 | 143.0° | 33.5° |
| C23 | C18 | C19 | H19 | 179.4° | 180.0° |
| C19 | C18 | C23 | H23 | 179.7° | 180.0° |
| O24 | C25 | H25 | H25A | 120.0° | 120.0° |
| O24 | C25 | H25 | H25B | 120.0° | 120.0° |
| O24 | C25 | H25A | H25B | 120.0° | 120.0° |
| H25 | C25 | H25A | H25B | 120.0° | 119.9° |
| O26 | C27 | H27 | H27A | 120.0° | 120.0° |
| O26 | C27 | H27 | H27B | 120.0° | 120.1° |
| O26 | C27 | H27A | H27B | 120.0° | 120.1° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
| O28 | C29 | H29 | H29A | 120.0° | 120.0° |
| O28 | C29 | H29 | H29B | 120.0° | 120.0° |
| O28 | C29 | H29A | H29B | 120.0° | 120.1° |
| H29 | C29 | H29A | H29B | 120.0° | 119.9° |
