31T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C4 | doub | 1.22Å | 1.23Å | |
| C4 | N5 | sing | 1.35Å | 1.42Å | |
| C4 | C3 | sing | 1.41Å | 1.37Å | |
| N5 | N6 | sing | 1.40Å | 1.26Å | |
| O1 | C3 | sing | 1.36Å | 1.32Å | |
| C3 | C8 | doub | 1.37Å | 1.38Å | |
| N6 | C7 | doub | 1.31Å | 1.31Å | |
| C8 | C7 | sing | 1.40Å | 1.40Å | |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.37Å | |
| C29 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C24 | C19 | sing | 1.48Å | 1.40Å | |
| C24 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | |
| C20 | C21 | sing | 1.40Å | 1.40Å | |
| O23 | C21 | doub | 1.22Å | 1.23Å | |
| C19 | C16 | sing | 1.47Å | 1.40Å | |
| C21 | O22 | sing | 1.34Å | 1.37Å | |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| O22 | C15 | sing | 1.35Å | 1.38Å | |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.37Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.42Å | |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O18 | sing | 1.36Å | 1.38Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| N5 | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| O18 | H9 | sing | 0.97Å | 0.95Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C4 | N5 | 120.1° | 120.3° |
| O9 | C4 | C3 | 121.8° | 120.3° |
| N5 | C4 | C3 | 118.1° | 119.3° |
| C4 | N5 | N6 | 123.1° | 120.2° |
| C4 | N5 | H3 | 118.5° | 119.9° |
| C4 | C3 | O1 | 121.5° | 120.5° |
| C4 | C3 | C8 | 117.4° | 119.1° |
| N5 | N6 | C7 | 120.9° | 120.9° |
| N6 | N5 | H3 | 118.4° | 119.9° |
| O1 | C3 | C8 | 121.1° | 120.4° |
| C3 | O1 | H2 | 109.5° | 113.9° |
| C3 | C8 | C7 | 119.9° | 119.7° |
| C3 | C8 | H1 | 120.1° | 120.1° |
| N6 | C7 | C8 | 120.6° | 120.7° |
| N6 | C7 | C10 | 118.2° | 119.7° |
| C8 | C7 | C10 | 121.1° | 119.6° |
| C7 | C8 | H1 | 120.0° | 120.2° |
| C29 | C28 | C27 | 120.4° | 120.2° |
| C28 | C29 | C24 | 120.3° | 119.9° |
| C29 | C28 | H15 | 119.8° | 120.0° |
| C28 | C29 | H16 | 119.9° | 120.0° |
| C28 | C27 | C26 | 120.5° | 120.2° |
| C28 | C27 | H14 | 119.8° | 119.9° |
| C27 | C28 | H15 | 119.8° | 119.9° |
| C7 | C10 | C11 | 109.1° | 109.5° |
| C7 | C10 | H4 | 109.6° | 109.5° |
| C7 | C10 | H5 | 109.6° | 109.5° |
| C29 | C24 | C19 | 118.5° | 120.2° |
| C29 | C24 | C25 | 119.3° | 119.7° |
| C24 | C29 | H16 | 119.9° | 120.1° |
| C27 | C26 | C25 | 119.1° | 120.2° |
| C27 | C26 | H13 | 120.4° | 119.9° |
| C26 | C27 | H14 | 119.7° | 119.8° |
| C10 | C11 | C12 | 112.2° | 109.5° |
| C11 | C10 | H4 | 109.5° | 109.4° |
| C11 | C10 | H5 | 109.6° | 109.5° |
| C10 | C11 | H6 | 108.8° | 109.4° |
| C10 | C11 | H7 | 108.8° | 109.5° |
| C19 | C24 | C25 | 122.0° | 120.1° |
| C24 | C19 | C20 | 118.1° | 121.1° |
| C24 | C19 | C16 | 123.3° | 121.1° |
| C24 | C25 | C26 | 120.4° | 119.9° |
| C24 | C25 | H12 | 119.8° | 120.1° |
| C19 | C20 | C21 | 120.9° | 119.5° |
| C20 | C19 | C16 | 118.5° | 117.8° |
| C19 | C20 | H11 | 119.6° | 120.2° |
| C20 | C21 | O23 | 120.1° | 119.1° |
| C20 | C21 | O22 | 120.2° | 121.8° |
| C21 | C20 | H11 | 119.5° | 120.3° |
| O23 | C21 | O22 | 119.7° | 119.1° |
| C19 | C16 | C17 | 122.2° | 121.0° |
| C19 | C16 | C15 | 118.6° | 118.9° |
| C21 | O22 | C15 | 119.4° | 121.9° |
| C17 | C16 | C15 | 119.2° | 120.1° |
| C16 | C17 | C12 | 120.2° | 119.8° |
| C16 | C17 | H10 | 119.9° | 120.1° |
| C16 | C15 | O22 | 122.3° | 120.0° |
| C16 | C15 | C14 | 120.4° | 119.4° |
| O22 | C15 | C14 | 117.3° | 120.6° |
| C26 | C25 | H12 | 119.8° | 120.1° |
| C25 | C26 | H13 | 120.5° | 119.9° |
| C17 | C12 | C13 | 119.1° | 120.4° |
| C17 | C12 | C11 | 120.6° | 119.8° |
| C12 | C17 | H10 | 119.9° | 120.1° |
| C15 | C14 | C13 | 121.7° | 119.8° |
| C15 | C14 | H8 | 119.2° | 120.1° |
| C13 | C12 | C11 | 120.3° | 119.8° |
| C12 | C13 | C14 | 119.4° | 120.5° |
| C12 | C13 | O18 | 122.2° | 119.7° |
| C12 | C11 | H6 | 108.8° | 109.5° |
| C12 | C11 | H7 | 108.8° | 109.5° |
| C14 | C13 | O18 | 118.3° | 119.7° |
| C13 | C14 | H8 | 119.1° | 120.1° |
| C13 | O18 | H9 | 109.5° | 114.1° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C4 | N5 | C3 | 179.2° | 179.9° |
| O9 | C4 | N5 | N6 | 179.9° | 179.9° |
| O9 | C4 | C3 | O1 | 2.1° | 0.1° |
| O9 | C4 | C3 | C8 | 179.8° | 180.0° |
| O9 | C4 | N5 | H3 | 0.1° | 0.1° |
| C4 | N5 | N6 | H3 | 180.0° | 180.0° |
| N5 | C4 | C3 | O1 | 178.6° | 180.0° |
| N5 | C4 | C3 | C8 | 1.0° | 0.1° |
| C4 | N5 | N6 | C7 | 1.2° | 0.0° |
| C3 | C4 | N5 | N6 | 0.7° | 0.0° |
| C4 | C3 | O1 | C8 | 177.5° | 180.0° |
| C4 | C3 | C8 | C7 | 1.8° | 0.1° |
| C4 | C3 | C8 | H1 | 178.2° | 179.7° |
| C4 | C3 | O1 | H2 | 1.0° | 0.0° |
| C3 | C4 | N5 | H3 | 179.3° | 180.0° |
| N5 | N6 | C7 | C8 | 2.0° | 0.1° |
| N5 | N6 | C7 | C10 | 179.6° | 179.8° |
| O1 | C3 | C8 | C7 | 179.5° | 179.9° |
| O1 | C3 | C8 | H1 | 0.5° | 0.3° |
| C3 | C8 | C7 | N6 | 2.4° | 0.1° |
| C3 | C8 | C7 | H1 | 180.0° | 179.6° |
| C3 | C8 | C7 | C10 | 179.8° | 179.7° |
| C8 | C3 | O1 | H2 | 178.5° | 180.0° |
| N6 | C7 | C8 | C10 | 177.5° | 179.9° |
| N6 | C7 | C10 | C11 | 114.6° | 0.2° |
| N6 | C7 | C8 | H1 | 177.6° | 179.8° |
| C7 | N6 | N5 | H3 | 178.8° | 180.0° |
| N6 | C7 | C10 | H4 | 5.3° | 119.8° |
| N6 | C7 | C10 | H5 | 125.5° | 120.2° |
| C8 | C7 | C10 | C11 | 62.9° | 180.0° |
| C8 | C7 | C10 | H4 | 177.2° | 60.1° |
| C8 | C7 | C10 | H5 | 57.0° | 59.9° |
| C29 | C28 | C27 | H15 | 180.0° | 179.5° |
| C28 | C29 | C24 | H16 | 180.0° | 179.5° |
| C29 | C28 | C27 | C26 | 0.9° | 0.3° |
| C28 | C29 | C24 | C19 | 177.6° | 179.7° |
| C28 | C29 | C24 | C25 | 3.5° | 0.5° |
| C29 | C28 | C27 | H14 | 179.1° | 179.7° |
| C27 | C28 | C29 | C24 | 1.0° | 0.5° |
| C28 | C27 | C26 | H14 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C28 | C27 | C26 | H13 | 179.9° | 180.0° |
| C27 | C28 | C29 | H16 | 179.0° | 180.0° |
| C7 | C10 | C11 | H4 | 119.9° | 120.0° |
| C7 | C10 | C11 | H5 | 119.9° | 120.1° |
| C7 | C10 | C11 | C12 | 52.8° | 180.0° |
| C10 | C7 | C8 | H1 | 0.2° | 0.1° |
| C7 | C10 | H4 | H5 | 120.2° | 120.1° |
| C7 | C10 | C11 | H6 | 173.2° | 60.0° |
| C7 | C10 | C11 | H7 | 67.6° | 59.9° |
| C29 | C24 | C19 | C25 | 173.9° | 179.8° |
| C29 | C24 | C19 | C20 | 103.5° | 115.3° |
| C29 | C24 | C19 | C16 | 71.9° | 66.0° |
| C29 | C24 | C25 | C26 | 4.3° | 0.2° |
| C29 | C24 | C25 | H12 | 175.7° | 179.8° |
| C24 | C29 | C28 | H15 | 179.0° | 180.0° |
| C27 | C26 | C25 | C24 | 2.5° | 0.0° |
| C27 | C26 | C25 | H13 | 180.0° | 180.0° |
| C27 | C26 | C25 | H12 | 177.5° | 179.9° |
| C26 | C27 | C28 | H15 | 179.1° | 179.7° |
| C10 | C11 | C12 | C17 | 108.4° | 99.7° |
| C10 | C11 | C12 | C13 | 73.2° | 80.1° |
| C10 | C11 | C12 | H6 | 120.4° | 120.0° |
| C10 | C11 | C12 | H7 | 120.4° | 120.1° |
| C11 | C10 | H4 | H5 | 120.2° | 119.9° |
| C10 | C11 | H6 | H7 | 118.8° | 120.0° |
| C24 | C19 | C20 | C16 | 175.7° | 178.8° |
| C24 | C19 | C20 | C21 | 177.9° | 180.0° |
| C24 | C19 | C16 | C17 | 4.9° | 0.6° |
| C24 | C19 | C16 | C15 | 177.6° | 179.9° |
| C19 | C24 | C25 | C26 | 178.2° | 180.0° |
| C24 | C19 | C20 | H11 | 2.1° | 1.2° |
| C19 | C24 | C25 | H12 | 1.8° | 0.0° |
| C19 | C24 | C29 | H16 | 2.4° | 0.2° |
| C25 | C24 | C19 | C20 | 70.4° | 65.0° |
| C25 | C24 | C19 | C16 | 114.2° | 113.8° |
| C24 | C25 | C26 | H12 | 180.0° | 180.0° |
| C24 | C25 | C26 | H13 | 177.5° | 180.0° |
| C25 | C24 | C29 | H16 | 176.5° | 180.0° |
| C19 | C20 | C21 | H11 | 180.0° | 178.8° |
| C19 | C20 | C21 | O23 | 179.6° | 179.4° |
| C19 | C20 | C21 | O22 | 0.5° | 0.7° |
| C20 | C19 | C16 | C17 | 179.6° | 179.4° |
| C20 | C19 | C16 | C15 | 2.2° | 1.1° |
| C20 | C21 | O23 | O22 | 179.1° | 180.0° |
| C21 | C20 | C19 | C16 | 2.2° | 1.2° |
| C20 | C21 | O22 | C15 | 1.3° | 0.0° |
| O23 | C21 | O22 | C15 | 177.8° | 180.0° |
| O23 | C21 | C20 | H11 | 0.4° | 0.5° |
| C19 | C16 | C17 | C15 | 177.4° | 179.4° |
| C19 | C16 | C15 | O22 | 0.5° | 0.5° |
| C19 | C16 | C17 | C12 | 178.7° | 180.0° |
| C19 | C16 | C15 | C14 | 178.6° | 179.7° |
| C19 | C16 | C17 | H10 | 1.3° | 0.1° |
| C16 | C19 | C20 | H11 | 177.8° | 180.0° |
| C21 | O22 | C15 | C16 | 1.3° | 0.0° |
| C21 | O22 | C15 | C14 | 179.6° | 179.2° |
| O22 | C21 | C20 | H11 | 179.5° | 179.5° |
| C17 | C16 | C15 | O22 | 178.0° | 180.0° |
| C16 | C17 | C12 | H10 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 1.1° | 0.8° |
| C16 | C17 | C12 | C13 | 0.6° | 0.1° |
| C16 | C17 | C12 | C11 | 179.0° | 179.7° |
| C16 | C15 | O22 | C14 | 179.1° | 179.2° |
| C15 | C16 | C17 | C12 | 1.2° | 0.6° |
| C16 | C15 | C14 | C13 | 0.2° | 0.5° |
| C16 | C15 | C14 | H8 | 179.8° | 179.5° |
| C15 | C16 | C17 | H10 | 178.8° | 179.5° |
| O22 | C15 | C14 | C13 | 178.9° | 179.7° |
| O22 | C15 | C14 | H8 | 1.1° | 0.3° |
| C25 | C26 | C27 | H14 | 179.9° | 180.0° |
| C17 | C12 | C13 | C11 | 178.4° | 179.8° |
| C17 | C12 | C13 | C14 | 0.2° | 0.2° |
| C17 | C12 | C13 | O18 | 179.3° | 179.8° |
| C17 | C12 | C11 | H6 | 131.2° | 20.2° |
| C17 | C12 | C11 | H7 | 12.0° | 140.2° |
| C15 | C14 | C13 | C12 | 0.4° | 0.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | O18 | 179.1° | 180.0° |
| C12 | C13 | C14 | O18 | 179.5° | 180.0° |
| C13 | C12 | C11 | H6 | 47.2° | 160.0° |
| C13 | C12 | C11 | H7 | 166.4° | 40.0° |
| C12 | C13 | C14 | H8 | 179.6° | 180.0° |
| C12 | C13 | O18 | H9 | 180.0° | 90.0° |
| C13 | C12 | C17 | H10 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 178.2° | 179.9° |
| C11 | C12 | C13 | O18 | 2.3° | 0.1° |
| C12 | C11 | C10 | H4 | 67.2° | 60.0° |
| C12 | C11 | C10 | H5 | 172.7° | 59.9° |
| C12 | C11 | H6 | H7 | 118.8° | 120.0° |
| C11 | C12 | C17 | H10 | 1.0° | 0.2° |
| C14 | C13 | O18 | H9 | 0.5° | 90.0° |
| O18 | C13 | C14 | H8 | 0.9° | 0.0° |
| H4 | C10 | C11 | H6 | 53.2° | 180.0° |
| H4 | C10 | C11 | H7 | 172.4° | 60.1° |
| H5 | C10 | C11 | H6 | 66.9° | 60.0° |
| H5 | C10 | C11 | H7 | 52.3° | 180.0° |
| H12 | C25 | C26 | H13 | 2.5° | 0.0° |
| H13 | C26 | C27 | H14 | 0.1° | 0.0° |
| H14 | C27 | C28 | H15 | 0.9° | 0.3° |
| H15 | C28 | C29 | H16 | 1.0° | 0.5° |
