A1J95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.47Å | |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.33Å | Aromatic |
| C5 | O6 | sing | 1.34Å | 1.38Å | Aromatic |
| C1 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N10 | sing | 1.40Å | 1.42Å | |
| N10 | C11 | sing | 1.38Å | 1.37Å | |
| C11 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.36Å | Aromatic |
| C14 | N15 | sing | 1.37Å | 1.37Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.36Å | Aromatic |
| C16 | N17 | doub | 1.33Å | 1.34Å | Aromatic |
| N17 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| O6 | C2 | sing | 1.35Å | 1.37Å | Aromatic |
| N19 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 132.9° | 125.9° |
| C2 | C1 | C7 | 120.7° | 120.1° |
| C2 | C1 | C21 | 120.5° | 120.1° |
| C1 | C2 | O6 | 117.5° | 126.0° |
| C2 | C3 | C4 | 106.6° | 106.8° |
| C3 | C2 | O6 | 109.6° | 108.1° |
| C2 | C3 | H3 | 126.7° | 126.7° |
| C3 | C4 | C5 | 106.8° | 107.0° |
| C3 | C4 | H4 | 126.6° | 126.5° |
| C4 | C3 | H3 | 126.7° | 126.6° |
| C4 | C5 | O6 | 110.7° | 108.7° |
| C5 | C4 | H4 | 126.6° | 126.5° |
| C4 | C5 | H5 | 124.6° | 125.7° |
| C5 | O6 | C2 | 106.3° | 109.4° |
| O6 | C5 | H5 | 124.6° | 125.6° |
| C1 | C7 | C8 | 120.8° | 119.9° |
| C7 | C1 | C21 | 118.5° | 119.8° |
| C1 | C7 | H7 | 119.6° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C8 | C7 | H7 | 119.6° | 120.1° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | N10 | 118.1° | 119.9° |
| C8 | C9 | C20 | 119.0° | 120.1° |
| C9 | C8 | H8 | 119.8° | 119.9° |
| C9 | N10 | C11 | 135.5° | 120.0° |
| N10 | C9 | C20 | 122.7° | 120.0° |
| C9 | N10 | H10 | 112.2° | 120.0° |
| N10 | C11 | C12 | 121.0° | 120.9° |
| N10 | C11 | N19 | 119.6° | 120.8° |
| C11 | N10 | H10 | 112.3° | 120.0° |
| C11 | C12 | C13 | 138.1° | 135.1° |
| C12 | C11 | N19 | 119.4° | 118.3° |
| C11 | C12 | C16 | 115.4° | 118.7° |
| C12 | C13 | C14 | 106.7° | 106.8° |
| C13 | C12 | C16 | 106.5° | 106.2° |
| C12 | C13 | H13 | 126.7° | 126.6° |
| C13 | C14 | N15 | 110.1° | 109.8° |
| C14 | C13 | H13 | 126.7° | 126.6° |
| C13 | C14 | H14 | 124.9° | 125.1° |
| C14 | N15 | C16 | 108.7° | 110.0° |
| N15 | C14 | H14 | 125.0° | 125.1° |
| C14 | N15 | H15 | 125.7° | 125.0° |
| N15 | C16 | N17 | 126.1° | 134.3° |
| N15 | C16 | C12 | 108.0° | 107.1° |
| C16 | N15 | H15 | 125.6° | 125.0° |
| C16 | N17 | C18 | 112.6° | 120.7° |
| N17 | C16 | C12 | 125.8° | 118.6° |
| N17 | C18 | N19 | 128.7° | 122.7° |
| N17 | C18 | H18 | 115.7° | 118.7° |
| C18 | N19 | C11 | 118.2° | 121.0° |
| N19 | C18 | H18 | 115.7° | 118.6° |
| C9 | C20 | C21 | 120.3° | 120.1° |
| C9 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | C1 | 120.9° | 119.9° |
| C21 | C20 | H20 | 119.8° | 119.9° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| C1 | C21 | H21 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O6 | 178.8° | 179.8° |
| C1 | C2 | C3 | C4 | 178.8° | 180.0° |
| C1 | C2 | O6 | C5 | 179.0° | 179.8° |
| C2 | C1 | C7 | C21 | 174.0° | 180.0° |
| C2 | C1 | C7 | C8 | 173.8° | 179.9° |
| C2 | C1 | C21 | C20 | 173.8° | 179.5° |
| C2 | C1 | C7 | H7 | 6.3° | 0.3° |
| C2 | C1 | C21 | H21 | 6.2° | 0.5° |
| C1 | C2 | C3 | H3 | 1.2° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | O6 | C5 | 0.1° | 0.4° |
| C3 | C2 | C1 | C7 | 21.4° | 0.0° |
| C3 | C2 | C1 | C21 | 152.5° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | O6 | 0.0° | 0.2° |
| C4 | C3 | C2 | O6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C4 | C5 | O6 | H5 | 180.0° | 180.0° |
| C4 | C5 | O6 | C2 | 0.0° | 0.4° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| O6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C1 | C7 | C8 | H7 | 180.0° | 179.6° |
| C1 | C7 | C8 | C9 | 0.0° | 0.3° |
| C7 | C1 | C21 | C20 | 0.2° | 0.5° |
| C7 | C1 | C2 | O6 | 159.8° | 179.8° |
| C1 | C7 | C8 | H8 | 179.9° | 179.7° |
| C7 | C1 | C21 | H21 | 179.8° | 179.5° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N10 | 175.1° | 179.9° |
| C7 | C8 | C9 | C20 | 0.3° | 0.0° |
| C8 | C7 | C1 | C21 | 0.2° | 0.1° |
| C8 | C9 | N10 | C20 | 175.2° | 179.9° |
| C8 | C9 | N10 | C11 | 153.4° | 35.9° |
| C8 | C9 | C20 | C21 | 0.3° | 0.6° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C8 | C9 | C20 | H20 | 179.7° | 179.7° |
| C8 | C9 | N10 | H10 | 26.6° | 144.2° |
| C9 | N10 | C11 | H10 | 180.0° | 179.9° |
| C9 | N10 | C11 | C12 | 174.6° | 174.3° |
| N10 | C9 | C20 | C21 | 174.9° | 179.5° |
| C9 | N10 | C11 | N19 | 4.7° | 5.7° |
| N10 | C9 | C8 | H8 | 4.9° | 0.1° |
| N10 | C9 | C20 | H20 | 5.1° | 0.3° |
| N10 | C11 | C12 | N19 | 179.4° | 179.9° |
| N10 | C11 | C12 | C13 | 2.7° | 0.1° |
| N10 | C11 | N19 | C18 | 179.6° | 180.0° |
| C11 | N10 | C9 | C20 | 31.4° | 144.2° |
| N10 | C11 | C12 | C16 | 179.6° | 180.0° |
| C11 | C12 | C13 | C16 | 177.1° | 179.9° |
| C11 | C12 | C13 | C14 | 176.6° | 180.0° |
| C11 | C12 | C16 | N15 | 177.3° | 179.8° |
| C11 | C12 | C16 | N17 | 0.1° | 0.0° |
| C12 | C11 | N19 | C18 | 0.2° | 0.1° |
| C11 | C12 | C13 | H13 | 3.4° | 0.2° |
| C12 | C11 | N10 | H10 | 5.3° | 5.8° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | N15 | 0.2° | 0.2° |
| C13 | C12 | C16 | N15 | 0.6° | 0.3° |
| C13 | C12 | C16 | N17 | 177.8° | 179.9° |
| C13 | C12 | C11 | N19 | 176.6° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.8° |
| C13 | C14 | N15 | H14 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 0.2° | 0.4° |
| C14 | C13 | C12 | C16 | 0.5° | 0.0° |
| C13 | C14 | N15 | H15 | 179.8° | 180.0° |
| C14 | N15 | C16 | H15 | 180.0° | 179.6° |
| C14 | N15 | C16 | N17 | 177.6° | 179.8° |
| C14 | N15 | C16 | C12 | 0.5° | 0.4° |
| N15 | C14 | C13 | H13 | 179.8° | 180.0° |
| N15 | C16 | N17 | C12 | 176.7° | 179.7° |
| N15 | C16 | N17 | C18 | 176.6° | 179.7° |
| C16 | N15 | C14 | H14 | 179.8° | 179.6° |
| C16 | N17 | C18 | N19 | 0.1° | 0.0° |
| C16 | N17 | C18 | H18 | 179.9° | 180.0° |
| N17 | C16 | N15 | H15 | 2.4° | 0.3° |
| N17 | C18 | N19 | H18 | 180.0° | 180.0° |
| N17 | C18 | N19 | C11 | 0.0° | 0.1° |
| C18 | N17 | C16 | C12 | 0.1° | 0.0° |
| C9 | C20 | C21 | H20 | 180.0° | 179.1° |
| C9 | C20 | C21 | C1 | 0.1° | 0.9° |
| C20 | C9 | C8 | H8 | 179.7° | 180.0° |
| C9 | C20 | C21 | H21 | 180.0° | 179.1° |
| C20 | C9 | N10 | H10 | 148.7° | 35.7° |
| C20 | C21 | C1 | H21 | 180.0° | 180.0° |
| C21 | C1 | C2 | O6 | 26.3° | 0.2° |
| C21 | C1 | C7 | H7 | 179.7° | 179.7° |
| C1 | C21 | C20 | H20 | 180.0° | 180.0° |
| C2 | O6 | C5 | H5 | 179.9° | 179.6° |
| O6 | C2 | C3 | H3 | 180.0° | 180.0° |
| N19 | C11 | C12 | C16 | 0.2° | 0.1° |
| C11 | N19 | C18 | H18 | 180.0° | 179.9° |
| N19 | C11 | N10 | H10 | 175.3° | 174.3° |
| C16 | C12 | C13 | H13 | 179.6° | 179.8° |
| C12 | C16 | N15 | H15 | 179.5° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H4 | C4 | C3 | H3 | 0.0° | 0.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| H14 | C14 | N15 | H15 | 0.2° | 0.0° |
