6DT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | N24 | sing | 1.36Å | 1.36Å | Aromatic |
| C23 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| N24 | C16 | doub | 1.31Å | 1.36Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | N17 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | N15 | sing | 1.38Å | 1.36Å | |
| C16 | N17 | sing | 1.37Å | 1.32Å | Aromatic |
| N15 | C12 | sing | 1.40Å | 1.41Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | O8 | sing | 1.36Å | 1.38Å | |
| O8 | C7 | sing | 1.36Å | 1.38Å | |
| C1 | N2 | sing | 1.47Å | 1.45Å | |
| C7 | N25 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| N25 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C3 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| C26 | N27 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | N27 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.46Å | 1.42Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| N15 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 114.2° | 119.8° |
| C22 | C21 | C20 | 122.7° | 120.5° |
| C22 | C21 | H2 | 118.7° | 119.8° |
| C21 | C22 | H4 | 122.9° | 120.1° |
| C22 | C23 | N24 | 131.0° | 133.4° |
| C22 | C23 | C18 | 124.4° | 119.4° |
| C23 | C22 | H4 | 122.9° | 120.1° |
| C21 | C20 | C19 | 122.3° | 120.5° |
| C21 | C20 | H1 | 118.9° | 119.7° |
| C20 | C21 | H2 | 118.6° | 119.8° |
| N24 | C23 | C18 | 104.5° | 107.1° |
| C23 | N24 | C16 | 108.7° | 109.7° |
| C23 | C18 | C19 | 120.2° | 120.0° |
| C23 | C18 | N17 | 110.4° | 106.1° |
| N24 | C16 | N15 | 117.5° | 125.1° |
| N24 | C16 | N17 | 110.3° | 109.9° |
| C20 | C19 | C18 | 116.2° | 119.8° |
| C19 | C20 | H1 | 118.8° | 119.8° |
| C20 | C19 | H3 | 121.9° | 120.1° |
| C19 | C18 | N17 | 129.4° | 133.9° |
| C18 | C19 | H3 | 121.9° | 120.1° |
| C18 | N17 | C16 | 106.1° | 107.2° |
| C18 | N17 | H15 | 126.9° | 126.4° |
| N15 | C16 | N17 | 132.2° | 125.1° |
| C16 | N15 | C12 | 123.8° | 120.0° |
| C16 | N15 | H17 | 118.1° | 120.0° |
| C16 | N17 | H15 | 127.0° | 126.4° |
| N15 | C12 | C11 | 118.4° | 120.1° |
| N15 | C12 | C13 | 123.1° | 120.0° |
| C12 | N15 | H17 | 118.1° | 120.0° |
| C11 | C12 | C13 | 118.5° | 120.0° |
| C12 | C11 | C10 | 121.0° | 120.0° |
| C12 | C11 | H5 | 119.5° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.0° |
| C12 | C13 | H6 | 119.4° | 120.0° |
| C11 | C10 | C9 | 119.4° | 120.0° |
| C10 | C11 | H5 | 119.5° | 120.0° |
| C11 | C10 | H7 | 120.3° | 120.0° |
| C13 | C14 | C9 | 119.1° | 120.0° |
| C14 | C13 | H6 | 119.4° | 120.0° |
| C13 | C14 | H8 | 120.4° | 120.0° |
| C10 | C9 | C14 | 120.7° | 120.0° |
| C10 | C9 | O8 | 119.1° | 120.0° |
| C9 | C10 | H7 | 120.3° | 120.0° |
| C14 | C9 | O8 | 120.2° | 120.0° |
| C9 | C14 | H8 | 120.5° | 120.0° |
| C9 | O8 | C7 | 118.3° | 118.0° |
| O8 | C7 | N25 | 121.3° | 120.7° |
| O8 | C7 | C6 | 120.1° | 120.7° |
| C1 | N2 | C6 | 126.0° | 125.1° |
| C1 | N2 | C3 | 123.2° | 125.1° |
| N2 | C1 | H12 | 109.5° | 109.5° |
| N2 | C1 | H13 | 109.5° | 109.5° |
| N2 | C1 | H14 | 109.4° | 109.5° |
| N25 | C7 | C6 | 118.6° | 118.6° |
| C7 | N25 | C26 | 116.1° | 121.4° |
| C7 | C6 | N2 | 133.0° | 134.6° |
| C7 | C6 | C5 | 120.7° | 118.2° |
| N25 | C26 | N27 | 130.1° | 122.4° |
| N25 | C26 | H11 | 115.0° | 118.9° |
| C6 | N2 | C3 | 110.8° | 109.8° |
| N2 | C6 | C5 | 106.3° | 107.3° |
| N2 | C3 | C4 | 107.6° | 109.9° |
| N2 | C3 | H10 | 126.2° | 125.1° |
| C6 | C5 | N27 | 121.9° | 119.1° |
| C6 | C5 | C4 | 108.5° | 106.0° |
| C26 | N27 | C5 | 112.5° | 120.4° |
| N27 | C26 | H11 | 114.9° | 118.8° |
| C3 | C4 | C5 | 106.8° | 107.0° |
| C3 | C4 | H9 | 126.6° | 126.5° |
| C4 | C3 | H10 | 126.2° | 125.0° |
| N27 | C5 | C4 | 129.6° | 134.9° |
| C5 | C4 | H9 | 126.6° | 126.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H4 | 180.0° | 179.9° |
| C22 | C21 | C20 | H2 | 180.0° | 180.0° |
| C21 | C22 | C23 | N24 | 179.7° | 180.0° |
| C21 | C22 | C23 | C18 | 0.1° | 0.2° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C22 | C21 | C20 | H1 | 179.8° | 179.7° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | N24 | C18 | 179.7° | 179.8° |
| C22 | C23 | N24 | C16 | 179.6° | 179.4° |
| C22 | C23 | C18 | C19 | 0.0° | 0.5° |
| C22 | C23 | C18 | N17 | 179.7° | 179.9° |
| C23 | C22 | C21 | H2 | 179.9° | 180.0° |
| C21 | C20 | C19 | H1 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.1° | 0.3° |
| C21 | C20 | C19 | H3 | 179.9° | 179.7° |
| C20 | C21 | C22 | H4 | 179.8° | 179.9° |
| N24 | C23 | C18 | C19 | 179.7° | 179.7° |
| N24 | C23 | C18 | N17 | 0.6° | 0.1° |
| C23 | N24 | C16 | N15 | 179.6° | 180.0° |
| C23 | N24 | C16 | N17 | 0.6° | 0.7° |
| N24 | C23 | C22 | H4 | 0.3° | 0.1° |
| C18 | C23 | N24 | C16 | 0.7° | 0.4° |
| C23 | C18 | C19 | C20 | 0.0° | 0.6° |
| C23 | C18 | C19 | N17 | 179.7° | 179.4° |
| C23 | C18 | N17 | C16 | 0.2° | 0.5° |
| C23 | C18 | C19 | H3 | 180.0° | 179.5° |
| C18 | C23 | C22 | H4 | 179.9° | 179.7° |
| C23 | C18 | N17 | H15 | 179.7° | 179.5° |
| N24 | C16 | N17 | C18 | 0.2° | 0.8° |
| N24 | C16 | N15 | N17 | 179.8° | 179.1° |
| N24 | C16 | N15 | C12 | 177.4° | 6.8° |
| N24 | C16 | N17 | H15 | 179.8° | 179.3° |
| N24 | C16 | N15 | H17 | 2.6° | 173.2° |
| C20 | C19 | C18 | H3 | 180.0° | 180.0° |
| C20 | C19 | C18 | N17 | 179.7° | 180.0° |
| C19 | C20 | C21 | H2 | 179.8° | 180.0° |
| C19 | C18 | N17 | C16 | 179.9° | 180.0° |
| C18 | C19 | C20 | H1 | 179.9° | 180.0° |
| C19 | C18 | N17 | H15 | 0.0° | 0.1° |
| C18 | N17 | C16 | N15 | 180.0° | 180.0° |
| C18 | N17 | C16 | H15 | 180.0° | 180.0° |
| N17 | C18 | C19 | H3 | 0.3° | 0.1° |
| C16 | N15 | C12 | H17 | 180.0° | 180.0° |
| C16 | N15 | C12 | C11 | 176.3° | 147.8° |
| C16 | N15 | C12 | C13 | 5.2° | 32.2° |
| N15 | C16 | N17 | H15 | 0.0° | 0.0° |
| N17 | C16 | N15 | C12 | 2.8° | 174.0° |
| N17 | C16 | N15 | H17 | 177.2° | 5.9° |
| N15 | C12 | C11 | C13 | 178.5° | 180.0° |
| N15 | C12 | C11 | C10 | 179.0° | 180.0° |
| N15 | C12 | C13 | C14 | 179.1° | 179.5° |
| N15 | C12 | C11 | H5 | 1.0° | 0.3° |
| N15 | C12 | C13 | H6 | 0.9° | 0.3° |
| C12 | C11 | C10 | H5 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.6° | 0.5° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C11 | C12 | C13 | H6 | 179.4° | 179.7° |
| C12 | C11 | C10 | H7 | 179.9° | 179.7° |
| C11 | C12 | N15 | H17 | 3.7° | 32.2° |
| C13 | C12 | C11 | C10 | 0.5° | 0.1° |
| C12 | C13 | C14 | H6 | 180.0° | 179.2° |
| C12 | C13 | C14 | C9 | 0.1° | 0.8° |
| C13 | C12 | C11 | H5 | 179.5° | 179.7° |
| C12 | C13 | C14 | H8 | 179.9° | 179.2° |
| C13 | C12 | N15 | H17 | 174.7° | 147.8° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.7° | 0.0° |
| C11 | C10 | C9 | O8 | 179.1° | 179.9° |
| C13 | C14 | C9 | C10 | 0.6° | 0.5° |
| C13 | C14 | C9 | H8 | 180.0° | 179.9° |
| C13 | C14 | C9 | O8 | 179.0° | 179.5° |
| C10 | C9 | C14 | O8 | 178.4° | 180.0° |
| C10 | C9 | O8 | C7 | 94.5° | 75.4° |
| C9 | C10 | C11 | H5 | 179.9° | 180.0° |
| C10 | C9 | C14 | H8 | 179.4° | 179.4° |
| C14 | C9 | O8 | C7 | 87.1° | 104.6° |
| C9 | C14 | C13 | H6 | 179.9° | 180.0° |
| C14 | C9 | C10 | H7 | 179.3° | 180.0° |
| C9 | O8 | C7 | N25 | 18.2° | 5.2° |
| C9 | O8 | C7 | C6 | 162.2° | 174.8° |
| O8 | C9 | C10 | H7 | 0.9° | 0.1° |
| O8 | C9 | C14 | H8 | 1.0° | 0.5° |
| O8 | C7 | N25 | C6 | 179.6° | 180.0° |
| O8 | C7 | N25 | C26 | 179.8° | 180.0° |
| O8 | C7 | C6 | N2 | 0.3° | 0.3° |
| O8 | C7 | C6 | C5 | 179.8° | 180.0° |
| C1 | N2 | C6 | C7 | 0.1° | 0.3° |
| C1 | N2 | C6 | C3 | 179.9° | 179.9° |
| C1 | N2 | C6 | C5 | 179.8° | 180.0° |
| C1 | N2 | C3 | C4 | 179.9° | 179.8° |
| C1 | N2 | C3 | H10 | 0.1° | 0.2° |
| N2 | C1 | H12 | H13 | 120.0° | 120.0° |
| N2 | C1 | H12 | H14 | 120.0° | 120.0° |
| N2 | C1 | H13 | H14 | 120.0° | 120.0° |
| N25 | C7 | C6 | N2 | 179.8° | 179.7° |
| N25 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | N25 | C26 | N27 | 0.2° | 0.0° |
| C7 | N25 | C26 | H11 | 179.9° | 180.0° |
| C6 | C7 | N25 | C26 | 0.2° | 0.0° |
| C7 | C6 | N2 | C5 | 179.9° | 179.7° |
| C7 | C6 | N2 | C3 | 180.0° | 179.8° |
| C7 | C6 | C5 | N27 | 0.2° | 0.0° |
| C7 | C6 | C5 | C4 | 180.0° | 180.0° |
| N25 | C26 | N27 | H11 | 180.0° | 180.0° |
| N25 | C26 | N27 | C5 | 0.1° | 0.0° |
| C6 | N2 | C3 | C4 | 0.0° | 0.1° |
| N2 | C6 | C5 | N27 | 179.9° | 179.8° |
| N2 | C6 | C5 | C4 | 0.1° | 0.2° |
| C6 | N2 | C3 | H10 | 180.0° | 179.9° |
| C6 | N2 | C1 | H12 | 180.0° | 89.9° |
| C6 | N2 | C1 | H13 | 60.0° | 150.0° |
| C6 | N2 | C1 | H14 | 60.0° | 30.1° |
| C3 | N2 | C6 | C5 | 0.1° | 0.0° |
| N2 | C3 | C4 | H10 | 180.0° | 180.0° |
| N2 | C3 | C4 | C5 | 0.0° | 0.2° |
| N2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C3 | N2 | C1 | H12 | 0.1° | 90.0° |
| C3 | N2 | C1 | H13 | 119.9° | 30.1° |
| C3 | N2 | C1 | H14 | 120.1° | 150.0° |
| C6 | C5 | N27 | C26 | 0.1° | 0.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C6 | C5 | N27 | C4 | 179.7° | 180.0° |
| C6 | C5 | C4 | H9 | 179.9° | 180.0° |
| C26 | N27 | C5 | C4 | 179.9° | 180.0° |
| C3 | C4 | C5 | N27 | 179.8° | 179.7° |
| C3 | C4 | C5 | H9 | 180.0° | 179.7° |
| N27 | C5 | C4 | H9 | 0.2° | 0.0° |
| C5 | N27 | C26 | H11 | 179.9° | 180.0° |
| C5 | C4 | C3 | H10 | 180.0° | 179.7° |
| H1 | C20 | C21 | H2 | 0.2° | 0.3° |
| H1 | C20 | C19 | H3 | 0.1° | 0.0° |
| H2 | C21 | C22 | H4 | 0.2° | 0.1° |
| H5 | C11 | C10 | H7 | 0.1° | 0.0° |
| H6 | C13 | C14 | H8 | 0.1° | 0.1° |
| H9 | C4 | C3 | H10 | 0.0° | 0.0° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
