362
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C12 | sing | 1.47Å | 1.47Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.36Å | Aromatic |
| C12 | N13 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| N13 | C14 | doub | 1.33Å | 1.33Å | Aromatic |
| C22 | N21 | doub | 1.31Å | 1.31Å | Aromatic |
| C22 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| N21 | N19 | sing | 1.40Å | 1.40Å | Aromatic |
| N9 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.37Å | Aromatic |
| C11 | N16 | sing | 1.33Å | 1.33Å | Aromatic |
| N19 | C18 | sing | 1.35Å | 1.35Å | Aromatic |
| N16 | C15 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | N5 | 121.1° | 121.0° |
| C6 | C1 | C2 | 119.2° | 119.3° |
| C1 | C6 | H2 | 119.5° | 119.4° |
| C6 | C1 | H6 | 120.4° | 120.4° |
| C6 | N5 | C4 | 121.9° | 121.9° |
| N5 | C6 | H2 | 119.5° | 119.5° |
| C1 | C2 | C3 | 118.4° | 118.3° |
| C2 | C1 | H6 | 120.4° | 120.3° |
| C1 | C2 | H7 | 120.8° | 120.9° |
| N5 | C4 | C3 | 120.5° | 120.6° |
| N5 | C4 | H1 | 119.7° | 119.7° |
| C2 | C3 | C4 | 118.9° | 118.9° |
| C2 | C3 | C7 | 120.8° | 120.5° |
| C3 | C2 | H7 | 120.8° | 120.9° |
| C4 | C3 | C7 | 120.3° | 120.5° |
| C3 | C4 | H1 | 119.8° | 119.7° |
| C3 | C7 | C8 | 127.0° | 126.7° |
| C3 | C7 | C12 | 126.2° | 126.6° |
| C8 | C7 | C12 | 106.8° | 106.7° |
| C7 | C8 | N9 | 109.5° | 109.8° |
| C7 | C8 | H3 | 125.2° | 125.1° |
| C7 | C12 | N13 | 133.7° | 133.8° |
| C7 | C12 | C11 | 106.0° | 105.9° |
| C8 | N9 | C11 | 110.5° | 110.2° |
| N9 | C8 | H3 | 125.2° | 125.1° |
| C8 | N9 | H8 | 124.7° | 124.9° |
| N13 | C12 | C11 | 120.3° | 120.3° |
| C12 | N13 | C14 | 119.7° | 119.5° |
| C12 | C11 | N9 | 107.2° | 107.4° |
| C12 | C11 | N16 | 119.5° | 119.5° |
| N13 | C14 | C17 | 119.6° | 119.9° |
| N13 | C14 | C15 | 119.8° | 120.1° |
| N21 | C22 | C17 | 108.3° | 108.1° |
| C22 | N21 | N19 | 108.4° | 108.5° |
| N21 | C22 | H5 | 125.9° | 126.0° |
| C22 | C17 | C14 | 126.2° | 126.2° |
| C22 | C17 | C18 | 107.4° | 107.6° |
| C17 | C22 | H5 | 125.9° | 126.0° |
| N21 | N19 | C18 | 108.3° | 108.3° |
| N21 | N19 | H10 | 125.8° | 125.8° |
| N9 | C11 | N16 | 133.4° | 133.1° |
| C11 | N9 | H8 | 124.8° | 124.9° |
| C17 | C14 | C15 | 120.6° | 120.0° |
| C14 | C17 | C18 | 126.4° | 126.2° |
| C14 | C15 | N16 | 120.8° | 120.5° |
| C14 | C15 | H4 | 119.6° | 119.8° |
| C17 | C18 | N19 | 107.6° | 107.6° |
| C17 | C18 | H9 | 126.2° | 126.2° |
| C11 | N16 | C15 | 119.9° | 120.1° |
| N19 | C18 | H9 | 126.2° | 126.2° |
| C18 | N19 | H10 | 125.8° | 125.9° |
| N16 | C15 | H4 | 119.6° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | N5 | H2 | 180.0° | 179.8° |
| C6 | C1 | C2 | H6 | 180.0° | 179.8° |
| C1 | C6 | N5 | C4 | 0.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.5° |
| C6 | C1 | C2 | H7 | 179.5° | 180.0° |
| N5 | C6 | C1 | C2 | 0.1° | 0.2° |
| C6 | N5 | C4 | C3 | 0.3° | 0.0° |
| C6 | N5 | C4 | H1 | 179.7° | 179.7° |
| N5 | C6 | C1 | H6 | 179.9° | 180.0° |
| C1 | C2 | C3 | H7 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C1 | C2 | C3 | C7 | 179.5° | 179.4° |
| C2 | C1 | C6 | H2 | 180.0° | 180.0° |
| N5 | C4 | C3 | C2 | 0.7° | 0.3° |
| N5 | C4 | C3 | H1 | 180.0° | 179.8° |
| N5 | C4 | C3 | C7 | 179.5° | 179.7° |
| C4 | N5 | C6 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | C7 | 178.8° | 180.0° |
| C2 | C3 | C7 | C8 | 15.7° | 50.0° |
| C2 | C3 | C7 | C12 | 163.2° | 130.3° |
| C2 | C3 | C4 | H1 | 179.3° | 180.0° |
| C3 | C2 | C1 | H6 | 179.6° | 179.7° |
| C4 | C3 | C7 | C8 | 165.5° | 130.0° |
| C4 | C3 | C7 | C12 | 15.5° | 49.7° |
| C4 | C3 | C2 | H7 | 179.2° | 180.0° |
| C3 | C7 | C8 | C12 | 179.1° | 179.7° |
| C3 | C7 | C8 | N9 | 179.4° | 179.7° |
| C3 | C7 | C12 | N13 | 0.8° | 0.3° |
| C3 | C7 | C12 | C11 | 179.4° | 179.7° |
| C7 | C3 | C4 | H1 | 0.5° | 0.0° |
| C3 | C7 | C8 | H3 | 0.6° | 0.2° |
| C7 | C3 | C2 | H7 | 0.5° | 0.0° |
| C7 | C8 | N9 | H3 | 180.0° | 179.9° |
| C8 | C7 | C12 | N13 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.3° | 0.0° |
| C7 | C8 | N9 | C11 | 0.1° | 0.0° |
| C7 | C8 | N9 | H8 | 179.8° | 179.9° |
| C12 | C7 | C8 | N9 | 0.2° | 0.0° |
| C7 | C12 | N13 | C11 | 179.8° | 179.9° |
| C7 | C12 | N13 | C14 | 179.8° | 180.0° |
| C7 | C12 | C11 | N9 | 0.2° | 0.0° |
| C7 | C12 | C11 | N16 | 179.8° | 180.0° |
| C12 | C7 | C8 | H3 | 179.8° | 180.0° |
| C8 | N9 | C11 | C12 | 0.1° | 0.0° |
| C8 | N9 | C11 | H8 | 180.0° | 180.0° |
| C8 | N9 | C11 | N16 | 180.0° | 180.0° |
| N13 | C12 | C11 | N9 | 180.0° | 180.0° |
| C12 | N13 | C14 | C17 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 0.1° | 0.0° |
| N13 | C12 | C11 | N16 | 0.0° | 0.0° |
| C11 | C12 | N13 | C14 | 0.0° | 0.0° |
| C12 | C11 | N9 | N16 | 179.9° | 180.0° |
| C12 | C11 | N16 | C15 | 0.0° | 0.1° |
| C12 | C11 | N9 | H8 | 180.0° | 179.9° |
| N13 | C14 | C17 | C22 | 0.6° | 4.6° |
| N13 | C14 | C17 | C15 | 180.0° | 180.0° |
| N13 | C14 | C17 | C18 | 179.5° | 175.0° |
| N13 | C14 | C15 | N16 | 0.0° | 0.0° |
| N13 | C14 | C15 | H4 | 180.0° | 180.0° |
| N21 | C22 | C17 | H5 | 180.0° | 180.0° |
| N21 | C22 | C17 | C14 | 180.0° | 179.7° |
| N21 | C22 | C17 | C18 | 0.0° | 0.0° |
| C22 | N21 | N19 | C18 | 0.1° | 0.0° |
| C22 | N21 | N19 | H10 | 179.9° | 180.0° |
| C17 | C22 | N21 | N19 | 0.1° | 0.0° |
| C22 | C17 | C14 | C18 | 179.9° | 179.6° |
| C22 | C17 | C14 | C15 | 179.4° | 175.4° |
| C22 | C17 | C18 | N19 | 0.0° | 0.0° |
| C22 | C17 | C18 | H9 | 180.0° | 179.9° |
| N21 | N19 | C18 | C17 | 0.0° | 0.0° |
| N21 | N19 | C18 | H10 | 180.0° | 180.0° |
| N19 | N21 | C22 | H5 | 179.9° | 180.0° |
| N21 | N19 | C18 | H9 | 179.9° | 179.9° |
| N9 | C11 | N16 | C15 | 180.0° | 180.0° |
| C11 | N9 | C8 | H3 | 179.9° | 180.0° |
| C14 | C17 | C18 | N19 | 179.9° | 179.7° |
| C17 | C14 | C15 | N16 | 180.0° | 180.0° |
| C17 | C14 | C15 | H4 | 0.0° | 0.0° |
| C14 | C17 | C22 | H5 | 0.0° | 0.3° |
| C14 | C17 | C18 | H9 | 0.1° | 0.2° |
| C15 | C14 | C17 | C18 | 0.5° | 5.0° |
| C14 | C15 | N16 | C11 | 0.0° | 0.0° |
| C14 | C15 | N16 | H4 | 180.0° | 180.0° |
| C17 | C18 | N19 | H9 | 180.0° | 179.9° |
| C18 | C17 | C22 | H5 | 180.0° | 180.0° |
| C17 | C18 | N19 | H10 | 179.9° | 180.0° |
| C11 | N16 | C15 | H4 | 180.0° | 179.9° |
| N16 | C11 | N9 | H8 | 0.0° | 0.0° |
| H2 | C6 | C1 | H6 | 0.1° | 0.2° |
| H3 | C8 | N9 | H8 | 0.1° | 0.0° |
| H6 | C1 | C2 | H7 | 0.5° | 0.2° |
| H9 | C18 | N19 | H10 | 0.1° | 0.1° |
