YQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N19 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| N19 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | N6 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.49Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C16 | sing | 1.47Å | 1.47Å | Aromatic |
| N6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.44Å | Aromatic |
| C14 | C9 | sing | 1.47Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | N11 | doub | 1.31Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N19 | 124.0° | 120.9° |
| C1 | C2 | C3 | 118.4° | 119.0° |
| C2 | C1 | H1 | 118.0° | 119.5° |
| C1 | C2 | H2 | 120.8° | 120.5° |
| C1 | N19 | C18 | 117.1° | 122.0° |
| N19 | C1 | H1 | 118.0° | 119.5° |
| C2 | C3 | C17 | 118.1° | 118.2° |
| C2 | C3 | C4 | 121.0° | 120.9° |
| C3 | C2 | H2 | 120.8° | 120.5° |
| N19 | C18 | C17 | 123.4° | 120.9° |
| N19 | C18 | H8 | 118.3° | 119.6° |
| C4 | C5 | N6 | 110.1° | 110.0° |
| C5 | C4 | C3 | 127.1° | 126.6° |
| C5 | C4 | C16 | 106.2° | 106.8° |
| C4 | C5 | H3 | 124.9° | 125.0° |
| C5 | N6 | C7 | 109.3° | 110.3° |
| N6 | C5 | H3 | 124.9° | 125.0° |
| C5 | N6 | H9 | 125.3° | 124.9° |
| C17 | C3 | C4 | 120.7° | 120.9° |
| C3 | C17 | C18 | 119.0° | 119.0° |
| C3 | C17 | H7 | 120.5° | 120.5° |
| C3 | C4 | C16 | 126.6° | 126.6° |
| C18 | C17 | H7 | 120.5° | 120.5° |
| C17 | C18 | H8 | 118.3° | 119.5° |
| C4 | C16 | C7 | 106.7° | 105.8° |
| C4 | C16 | C15 | 133.6° | 132.8° |
| N6 | C7 | C16 | 107.6° | 107.1° |
| N6 | C7 | C8 | 130.6° | 132.1° |
| C7 | N6 | H9 | 125.3° | 124.9° |
| C7 | C16 | C15 | 119.5° | 121.3° |
| C16 | C7 | C8 | 121.6° | 120.8° |
| C16 | C15 | C14 | 121.3° | 119.2° |
| C16 | C15 | H6 | 119.4° | 120.4° |
| C7 | C8 | C9 | 119.6° | 119.6° |
| C7 | C8 | H10 | 120.2° | 120.2° |
| C15 | C14 | C9 | 119.0° | 119.5° |
| C15 | C14 | C13 | 122.1° | 122.7° |
| C14 | C15 | H6 | 119.4° | 120.4° |
| C8 | C9 | C14 | 119.1° | 119.5° |
| C8 | C9 | C10 | 123.9° | 122.6° |
| C9 | C8 | H10 | 120.2° | 120.2° |
| C9 | C14 | C13 | 118.4° | 117.8° |
| C14 | C9 | C10 | 116.5° | 118.0° |
| C14 | C13 | C12 | 119.0° | 118.4° |
| C14 | C13 | H5 | 120.5° | 120.8° |
| C9 | C10 | N11 | 124.3° | 119.7° |
| C9 | C10 | H11 | 117.9° | 120.2° |
| C13 | C12 | N11 | 124.4° | 122.6° |
| C13 | C12 | H4 | 117.8° | 118.7° |
| C12 | C13 | H5 | 120.5° | 120.8° |
| C10 | N11 | C12 | 117.2° | 123.6° |
| N11 | C10 | H11 | 117.8° | 120.2° |
| N11 | C12 | H4 | 117.8° | 118.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N19 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | N19 | C18 | 0.0° | 0.1° |
| C1 | C2 | C3 | C17 | 0.4° | 0.1° |
| C1 | C2 | C3 | C4 | 174.9° | 180.0° |
| N19 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | N19 | C18 | C17 | 0.1° | 0.1° |
| N19 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | N19 | C18 | H8 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 21.4° | 49.9° |
| C2 | C3 | C17 | C4 | 175.3° | 179.9° |
| C2 | C3 | C17 | C18 | 0.5° | 0.1° |
| C2 | C3 | C4 | C16 | 161.8° | 130.1° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C2 | C3 | C17 | H7 | 179.5° | 179.9° |
| N19 | C18 | C17 | C3 | 0.3° | 0.0° |
| N19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C18 | N19 | C1 | H1 | 180.0° | 179.7° |
| N19 | C18 | C17 | H7 | 179.7° | 179.9° |
| C4 | C5 | N6 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | C17 | 163.4° | 130.0° |
| C5 | C4 | C3 | C16 | 176.7° | 180.0° |
| C4 | C5 | N6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C16 | C7 | 0.2° | 0.0° |
| C5 | C4 | C16 | C15 | 174.8° | 180.0° |
| C4 | C5 | N6 | H9 | 180.0° | 180.0° |
| N6 | C5 | C4 | C3 | 177.2° | 180.0° |
| N6 | C5 | C4 | C16 | 0.1° | 0.0° |
| C5 | N6 | C7 | H9 | 180.0° | 179.9° |
| C5 | N6 | C7 | C16 | 0.1° | 0.0° |
| C5 | N6 | C7 | C8 | 174.9° | 180.0° |
| C3 | C17 | C18 | H7 | 180.0° | 180.0° |
| C17 | C3 | C4 | C16 | 13.4° | 50.0° |
| C17 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C17 | C18 | H8 | 179.7° | 180.0° |
| C4 | C3 | C17 | C18 | 174.9° | 180.0° |
| C3 | C4 | C16 | C7 | 177.1° | 180.0° |
| C3 | C4 | C16 | C15 | 2.5° | 0.0° |
| C4 | C3 | C2 | H2 | 5.1° | 0.1° |
| C3 | C4 | C5 | H3 | 2.9° | 0.3° |
| C4 | C3 | C17 | H7 | 5.1° | 0.0° |
| C4 | C16 | C7 | N6 | 0.2° | 0.0° |
| C4 | C16 | C7 | C15 | 175.5° | 180.0° |
| C4 | C16 | C7 | C8 | 175.4° | 180.0° |
| C4 | C16 | C15 | C14 | 173.4° | 180.0° |
| C16 | C4 | C5 | H3 | 179.9° | 179.8° |
| C4 | C16 | C15 | H6 | 6.6° | 0.1° |
| N6 | C7 | C16 | C8 | 175.6° | 180.0° |
| N6 | C7 | C16 | C15 | 175.7° | 180.0° |
| N6 | C7 | C8 | C9 | 174.3° | 180.0° |
| C7 | N6 | C5 | H3 | 180.0° | 179.8° |
| N6 | C7 | C8 | H10 | 5.7° | 0.0° |
| C7 | C16 | C15 | C14 | 0.6° | 0.0° |
| C16 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C16 | C15 | H6 | 179.4° | 180.0° |
| C16 | C7 | N6 | H9 | 179.9° | 180.0° |
| C16 | C7 | C8 | H10 | 179.8° | 180.0° |
| C15 | C16 | C7 | C8 | 0.1° | 0.0° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | C9 | 0.8° | 0.0° |
| C16 | C15 | C14 | C13 | 170.8° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C14 | 0.0° | 0.0° |
| C7 | C8 | C9 | C10 | 171.3° | 180.0° |
| C8 | C7 | N6 | H9 | 5.1° | 0.0° |
| C15 | C14 | C9 | C8 | 0.5° | 0.0° |
| C15 | C14 | C9 | C13 | 171.9° | 180.0° |
| C15 | C14 | C9 | C10 | 172.4° | 180.0° |
| C15 | C14 | C13 | C12 | 171.7° | 180.0° |
| C15 | C14 | C13 | H5 | 8.4° | 0.0° |
| C8 | C9 | C14 | C10 | 172.0° | 180.0° |
| C8 | C9 | C14 | C13 | 171.4° | 180.0° |
| C8 | C9 | C10 | N11 | 170.4° | 180.0° |
| C8 | C9 | C10 | H11 | 9.6° | 0.0° |
| C9 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C9 | C10 | N11 | 1.2° | 0.1° |
| C9 | C14 | C13 | H5 | 180.0° | 180.0° |
| C9 | C14 | C15 | H6 | 179.2° | 179.9° |
| C14 | C9 | C8 | H10 | 180.0° | 180.0° |
| C14 | C9 | C10 | H11 | 178.8° | 180.0° |
| C13 | C14 | C9 | C10 | 0.5° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | N11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | H6 | 9.2° | 0.1° |
| C9 | C10 | N11 | H11 | 180.0° | 180.0° |
| C9 | C10 | N11 | C12 | 1.1° | 0.1° |
| C10 | C9 | C8 | H10 | 8.6° | 0.0° |
| C13 | C12 | N11 | C10 | 0.5° | 0.0° |
| C13 | C12 | N11 | H4 | 180.0° | 180.0° |
| C10 | N11 | C12 | H4 | 179.5° | 180.0° |
| N11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C12 | N11 | C10 | H11 | 178.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.2° |
| H3 | C5 | N6 | H9 | 0.0° | 0.3° |
| H4 | C12 | C13 | H5 | 0.0° | 0.0° |
| H7 | C17 | C18 | H8 | 0.3° | 0.0° |
