D7T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | O | doub | 1.21Å | 1.22Å | |
| C1 | N | sing | 1.35Å | 1.37Å | |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N | sing | 1.41Å | 1.42Å | |
| C17 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| N | C2 | sing | 1.47Å | 1.47Å | |
| C12 | N1 | sing | 1.40Å | 1.46Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.54Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.8° | 120.0° |
| C10 | C9 | C11 | 120.8° | 119.9° |
| C9 | C10 | H6 | 109.5° | 109.4° |
| C9 | C10 | H7 | 109.4° | 109.5° |
| C9 | C10 | H8 | 109.5° | 109.4° |
| C | C1 | O | 121.1° | 120.0° |
| C | C1 | N | 118.6° | 120.0° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.4° |
| C16 | C15 | C14 | 120.5° | 120.0° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C16 | C15 | H10 | 119.8° | 120.0° |
| C15 | C16 | H14 | 120.1° | 120.1° |
| C15 | C14 | C13 | 120.6° | 120.3° |
| C14 | C15 | H10 | 119.7° | 120.0° |
| C15 | C14 | H15 | 119.7° | 119.8° |
| C8 | C9 | C11 | 118.4° | 120.0° |
| C9 | C8 | C7 | 120.9° | 120.0° |
| C9 | C8 | H5 | 119.6° | 120.0° |
| C9 | C11 | C5 | 121.6° | 120.0° |
| C9 | C11 | H20 | 119.2° | 120.0° |
| C16 | C17 | N | 122.5° | 119.5° |
| C16 | C17 | C12 | 119.9° | 120.2° |
| C17 | C16 | H14 | 120.1° | 119.9° |
| C14 | C13 | C12 | 119.8° | 120.3° |
| C14 | C13 | H9 | 120.1° | 119.9° |
| C13 | C14 | H15 | 119.7° | 119.9° |
| O | C1 | N | 120.3° | 120.0° |
| C1 | N | C17 | 127.3° | 121.1° |
| C1 | N | C2 | 121.1° | 121.2° |
| C8 | C7 | C6 | 120.0° | 120.0° |
| C8 | C7 | H4 | 120.0° | 120.0° |
| C7 | C8 | H5 | 119.5° | 120.0° |
| C11 | C5 | C6 | 118.5° | 120.0° |
| C11 | C5 | C4 | 120.9° | 120.1° |
| C5 | C11 | H20 | 119.2° | 119.9° |
| N | C17 | C12 | 117.7° | 120.3° |
| C17 | N | C2 | 111.5° | 117.6° |
| C17 | C12 | C13 | 119.4° | 119.3° |
| C17 | C12 | N1 | 121.2° | 121.9° |
| C13 | C12 | N1 | 119.3° | 118.8° |
| C12 | C13 | H9 | 120.1° | 119.9° |
| N | C2 | C3 | 112.0° | 107.2° |
| N | C2 | H18 | 108.8° | 109.9° |
| N | C2 | H19 | 108.9° | 109.9° |
| C12 | N1 | C3 | 119.0° | 113.0° |
| C12 | N1 | C4 | 122.6° | 111.0° |
| C7 | C6 | C5 | 120.6° | 120.0° |
| C7 | C6 | H3 | 119.7° | 120.0° |
| C6 | C7 | H4 | 120.0° | 120.0° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C5 | C6 | H3 | 119.7° | 120.0° |
| C5 | C4 | N1 | 115.7° | 109.4° |
| C5 | C4 | H1 | 107.9° | 109.5° |
| C5 | C4 | H2 | 107.9° | 109.5° |
| C3 | N1 | C4 | 115.9° | 111.0° |
| N1 | C3 | C2 | 111.5° | 109.1° |
| N1 | C3 | H16 | 109.0° | 109.5° |
| N1 | C3 | H17 | 109.0° | 109.6° |
| N1 | C4 | H1 | 107.9° | 109.5° |
| N1 | C4 | H2 | 107.9° | 109.5° |
| C2 | C3 | H16 | 109.0° | 109.5° |
| C2 | C3 | H17 | 109.0° | 109.6° |
| C3 | C2 | H18 | 108.8° | 109.9° |
| C3 | C2 | H19 | 108.9° | 109.9° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.4° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | C11 | 179.9° | 179.8° |
| C10 | C9 | C8 | C7 | 179.5° | 179.9° |
| C10 | C9 | C11 | C5 | 179.8° | 179.7° |
| C10 | C9 | C8 | H5 | 0.5° | 0.0° |
| C9 | C10 | H6 | H7 | 120.0° | 120.0° |
| C9 | C10 | H6 | H8 | 120.0° | 120.0° |
| C9 | C10 | H7 | H8 | 120.0° | 120.0° |
| C10 | C9 | C11 | H20 | 0.2° | 0.3° |
| C | C1 | O | N | 179.5° | 179.9° |
| C | C1 | N | C17 | 4.6° | 173.9° |
| C | C1 | N | C2 | 171.8° | 6.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 119.9° |
| C16 | C15 | C14 | H10 | 180.0° | 179.9° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.8° | 0.0° |
| C15 | C16 | C17 | N | 179.8° | 179.7° |
| C15 | C16 | C17 | C12 | 1.5° | 0.2° |
| C16 | C15 | C14 | H15 | 179.2° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H9 | 179.7° | 179.9° |
| C14 | C15 | C16 | H14 | 179.8° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C8 | C9 | C11 | C5 | 0.4° | 0.6° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | H4 | 179.6° | 180.0° |
| C8 | C9 | C10 | H6 | 90.1° | 90.0° |
| C8 | C9 | C10 | H7 | 149.9° | 150.0° |
| C8 | C9 | C10 | H8 | 29.9° | 30.0° |
| C8 | C9 | C11 | H20 | 179.7° | 180.0° |
| C11 | C9 | C8 | C7 | 0.3° | 0.3° |
| C9 | C11 | C5 | H20 | 180.0° | 179.4° |
| C9 | C11 | C5 | C6 | 0.9° | 0.6° |
| C9 | C11 | C5 | C4 | 177.5° | 179.7° |
| C11 | C9 | C8 | H5 | 179.7° | 179.8° |
| C11 | C9 | C10 | H6 | 90.0° | 89.8° |
| C11 | C9 | C10 | H7 | 29.9° | 30.3° |
| C11 | C9 | C10 | H8 | 149.9° | 150.3° |
| C16 | C17 | N | C1 | 43.2° | 11.4° |
| C16 | C17 | N | C12 | 178.7° | 179.9° |
| C16 | C17 | C12 | C13 | 2.6° | 0.3° |
| C16 | C17 | N | C2 | 140.1° | 168.5° |
| C16 | C17 | C12 | N1 | 174.3° | 179.3° |
| C17 | C16 | C15 | H10 | 179.8° | 180.0° |
| C14 | C13 | C12 | C17 | 2.0° | 0.2° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | N1 | 175.0° | 179.4° |
| C13 | C14 | C15 | H10 | 179.2° | 179.9° |
| O | C1 | N | C17 | 175.9° | 6.2° |
| O | C1 | N | C2 | 7.7° | 173.9° |
| O | C1 | C | H11 | 0.0° | 87.4° |
| O | C1 | C | H12 | 120.0° | 152.5° |
| O | C1 | C | H13 | 120.0° | 32.6° |
| C1 | N | C17 | C2 | 176.7° | 179.9° |
| C1 | N | C17 | C12 | 138.1° | 168.5° |
| C1 | N | C2 | C3 | 115.6° | 139.0° |
| N | C1 | C | H11 | 179.5° | 92.4° |
| N | C1 | C | H12 | 59.5° | 27.6° |
| N | C1 | C | H13 | 60.5° | 147.6° |
| C1 | N | C2 | H18 | 4.8° | 101.6° |
| C1 | N | C2 | H19 | 124.0° | 19.6° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | H3 | 179.9° | 180.0° |
| C11 | C5 | C6 | C7 | 0.8° | 0.3° |
| C11 | C5 | C6 | C4 | 178.4° | 179.7° |
| C11 | C5 | C4 | N1 | 5.0° | 83.9° |
| C11 | C5 | C4 | H1 | 115.9° | 156.1° |
| C11 | C5 | C4 | H2 | 126.0° | 36.1° |
| C11 | C5 | C6 | H3 | 179.2° | 179.7° |
| N | C17 | C12 | C13 | 178.7° | 179.6° |
| N | C17 | C12 | N1 | 4.4° | 0.8° |
| C17 | N | C2 | C3 | 61.4° | 41.1° |
| N | C17 | C16 | H14 | 0.2° | 0.3° |
| C17 | N | C2 | H18 | 178.3° | 78.3° |
| C17 | N | C2 | H19 | 59.0° | 160.5° |
| C17 | C12 | C13 | N1 | 177.0° | 179.6° |
| C12 | C17 | N | C2 | 38.6° | 11.6° |
| C17 | C12 | N1 | C3 | 8.1° | 23.2° |
| C17 | C12 | N1 | C4 | 169.5° | 148.7° |
| C17 | C12 | C13 | H9 | 178.1° | 179.8° |
| C12 | C17 | C16 | H14 | 178.5° | 179.8° |
| C13 | C12 | N1 | C3 | 168.8° | 157.2° |
| C13 | C12 | N1 | C4 | 7.4° | 31.8° |
| C12 | C13 | C14 | H15 | 179.7° | 180.0° |
| N | C2 | C3 | N1 | 47.9° | 61.7° |
| N | C2 | C3 | H18 | 120.4° | 119.4° |
| N | C2 | C3 | H19 | 120.4° | 119.4° |
| N | C2 | C3 | H16 | 168.2° | 58.2° |
| N | C2 | C3 | H17 | 72.4° | 178.3° |
| N | C2 | H18 | H19 | 118.9° | 121.2° |
| C12 | N1 | C4 | C5 | 82.9° | 169.9° |
| C12 | N1 | C3 | C4 | 162.6° | 125.5° |
| C12 | N1 | C3 | C2 | 14.0° | 53.6° |
| C12 | N1 | C4 | H1 | 38.0° | 70.1° |
| C12 | N1 | C4 | H2 | 156.2° | 49.9° |
| N1 | C12 | C13 | H9 | 5.0° | 0.6° |
| C12 | N1 | C3 | H16 | 134.3° | 66.3° |
| C12 | N1 | C3 | H17 | 106.2° | 173.6° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 177.6° | 180.0° |
| C6 | C7 | C8 | H5 | 179.6° | 180.0° |
| C6 | C5 | C4 | N1 | 176.6° | 96.4° |
| C6 | C5 | C4 | H1 | 62.5° | 23.6° |
| C6 | C5 | C4 | H2 | 55.6° | 143.6° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| C6 | C5 | C11 | H20 | 179.1° | 180.0° |
| C5 | C4 | N1 | C3 | 115.1° | 63.6° |
| C5 | C4 | N1 | H1 | 120.9° | 120.0° |
| C5 | C4 | N1 | H2 | 120.9° | 120.0° |
| C5 | C4 | H1 | H2 | 117.1° | 120.0° |
| C4 | C5 | C6 | H3 | 2.4° | 0.0° |
| C4 | C5 | C11 | H20 | 2.5° | 0.3° |
| N1 | C3 | C2 | H16 | 120.3° | 119.9° |
| N1 | C3 | C2 | H17 | 120.3° | 120.0° |
| C3 | N1 | C4 | H1 | 124.0° | 56.4° |
| C3 | N1 | C4 | H2 | 5.8° | 176.5° |
| N1 | C3 | H16 | H17 | 119.1° | 120.2° |
| N1 | C3 | C2 | H18 | 168.3° | 57.7° |
| N1 | C3 | C2 | H19 | 72.5° | 178.9° |
| C4 | N1 | C3 | C2 | 148.6° | 179.0° |
| N1 | C4 | H1 | H2 | 117.2° | 120.0° |
| C4 | N1 | C3 | H16 | 28.3° | 59.2° |
| C4 | N1 | C3 | H17 | 91.1° | 61.0° |
| C2 | C3 | H16 | H17 | 119.1° | 120.2° |
| C3 | C2 | H18 | H19 | 118.8° | 121.1° |
| H3 | C6 | C7 | H4 | 0.1° | 0.1° |
| H4 | C7 | C8 | H5 | 0.4° | 0.1° |
| H6 | C10 | H7 | H8 | 120.0° | 120.0° |
| H9 | C13 | C14 | H15 | 0.2° | 0.0° |
| H10 | C15 | C16 | H14 | 0.2° | 0.1° |
| H10 | C15 | C14 | H15 | 0.8° | 0.2° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H16 | C3 | C2 | H18 | 71.4° | 177.6° |
| H16 | C3 | C2 | H19 | 47.8° | 61.2° |
| H17 | C3 | C2 | H18 | 48.0° | 62.3° |
| H17 | C3 | C2 | H19 | 167.2° | 58.9° |
