A1IR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.34Å | |
| C1 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.50Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | N3 | sing | 1.40Å | 1.42Å | |
| N3 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | N4 | sing | 1.34Å | 1.37Å | Aromatic |
| N4 | C10 | doub | 1.30Å | 1.31Å | Aromatic |
| C7 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| N6 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| C15 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
| C11 | N7 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | O1 | sing | 1.35Å | 1.37Å | Aromatic |
| C1 | N7 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 117.3° | 120.0° |
| N1 | C1 | N7 | 118.1° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N2 | C2 | 115.1° | 120.0° |
| N2 | C1 | N7 | 124.7° | 120.1° |
| N2 | C2 | C3 | 117.5° | 120.0° |
| N2 | C2 | N6 | 124.1° | 120.1° |
| C2 | C3 | C4 | 121.5° | 119.6° |
| C3 | C2 | N6 | 118.3° | 120.0° |
| C2 | C3 | N5 | 117.7° | 119.7° |
| C3 | C4 | C5 | 119.0° | 119.1° |
| C4 | C3 | N5 | 120.8° | 120.7° |
| C3 | C4 | H3 | 120.5° | 120.4° |
| C4 | C5 | C6 | 120.1° | 118.6° |
| C5 | C4 | H3 | 120.5° | 120.4° |
| C4 | C5 | H4 | 120.0° | 120.7° |
| C5 | C6 | C7 | 117.4° | 119.3° |
| C6 | C5 | H4 | 120.0° | 120.7° |
| C5 | C6 | H5 | 121.3° | 120.4° |
| C6 | C7 | N3 | 121.8° | 119.6° |
| C6 | C7 | N5 | 123.5° | 120.7° |
| C7 | C6 | H5 | 121.3° | 120.3° |
| C7 | N3 | C8 | 126.2° | 126.5° |
| N3 | C7 | N5 | 114.5° | 119.7° |
| C7 | N3 | C10 | 127.4° | 126.5° |
| N3 | C8 | C9 | 106.1° | 106.8° |
| C8 | N3 | C10 | 106.3° | 107.0° |
| N3 | C8 | H6 | 127.0° | 126.6° |
| C8 | C9 | N4 | 110.7° | 108.2° |
| C9 | C8 | H6 | 127.0° | 126.6° |
| C8 | C9 | H7 | 124.6° | 125.9° |
| C9 | N4 | C10 | 105.7° | 109.4° |
| N4 | C9 | H7 | 124.7° | 125.9° |
| N4 | C10 | N3 | 111.2° | 108.6° |
| N4 | C10 | H8 | 124.4° | 125.7° |
| C7 | N5 | C3 | 119.1° | 121.6° |
| C2 | N6 | C11 | 117.2° | 120.0° |
| N6 | C11 | C12 | 118.2° | 120.1° |
| N6 | C11 | N7 | 123.6° | 119.9° |
| C11 | C12 | C13 | 132.6° | 126.0° |
| C12 | C11 | N7 | 118.2° | 120.0° |
| C11 | C12 | O1 | 117.4° | 125.9° |
| C12 | C13 | C14 | 107.2° | 106.7° |
| C13 | C12 | O1 | 110.0° | 108.1° |
| C12 | C13 | H9 | 126.4° | 126.7° |
| C13 | C14 | C15 | 105.9° | 107.1° |
| C14 | C13 | H9 | 126.4° | 126.6° |
| C13 | C14 | H10 | 127.1° | 126.5° |
| C14 | C15 | O1 | 109.7° | 108.7° |
| C15 | C14 | H10 | 127.1° | 126.5° |
| C14 | C15 | H11 | 125.2° | 125.6° |
| C15 | O1 | C12 | 107.2° | 109.4° |
| O1 | C15 | H11 | 125.1° | 125.6° |
| C11 | N7 | C1 | 115.3° | 119.9° |
| N3 | C10 | H8 | 124.4° | 125.7° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | N7 | 179.5° | 179.7° |
| N1 | C1 | N2 | C2 | 177.4° | 180.0° |
| N1 | C1 | N7 | C11 | 179.5° | 179.8° |
| C1 | N1 | H1 | H2 | 120.0° | 179.6° |
| C1 | N2 | C2 | C3 | 179.6° | 180.0° |
| C1 | N2 | C2 | N6 | 3.2° | 0.0° |
| N2 | C1 | N7 | C11 | 1.0° | 0.6° |
| N2 | C1 | N1 | H1 | 0.0° | 0.1° |
| N2 | C1 | N1 | H2 | 120.0° | 179.7° |
| N2 | C2 | C3 | N6 | 176.6° | 180.0° |
| N2 | C2 | C3 | C4 | 167.7° | 0.0° |
| N2 | C2 | N6 | C11 | 1.2° | 0.0° |
| N2 | C2 | C3 | N5 | 14.8° | 179.8° |
| C2 | N2 | C1 | N7 | 3.1° | 0.3° |
| C2 | C3 | C4 | N5 | 177.4° | 179.7° |
| C2 | C3 | C4 | C5 | 176.5° | 180.0° |
| C2 | C3 | N5 | C7 | 177.5° | 179.8° |
| C3 | C2 | N6 | C11 | 177.6° | 180.0° |
| C2 | C3 | C4 | H3 | 3.5° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | N5 | C7 | 0.1° | 0.5° |
| C4 | C3 | C2 | N6 | 15.7° | 180.0° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.2° | 0.0° |
| C5 | C4 | C3 | N5 | 1.0° | 0.2° |
| C4 | C5 | C6 | H5 | 178.8° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | N3 | 177.7° | 180.0° |
| C5 | C6 | C7 | N5 | 2.2° | 0.2° |
| C6 | C5 | C4 | H3 | 179.7° | 180.0° |
| C6 | C7 | N3 | N5 | 175.9° | 179.8° |
| C6 | C7 | N3 | C8 | 4.3° | 179.9° |
| C6 | C7 | N3 | C10 | 179.0° | 0.3° |
| C6 | C7 | N5 | C3 | 1.5° | 0.5° |
| C7 | C6 | C5 | H4 | 178.8° | 180.0° |
| C7 | N3 | C8 | C10 | 177.2° | 179.7° |
| C7 | N3 | C8 | C9 | 177.9° | 180.0° |
| C7 | N3 | C10 | N4 | 177.2° | 179.9° |
| N3 | C7 | N5 | C3 | 177.4° | 179.8° |
| N3 | C7 | C6 | H5 | 2.3° | 0.0° |
| C7 | N3 | C8 | H6 | 2.1° | 0.1° |
| C7 | N3 | C10 | H8 | 2.8° | 0.0° |
| N3 | C8 | C9 | H6 | 180.0° | 179.9° |
| N3 | C8 | C9 | N4 | 1.1° | 0.0° |
| C8 | N3 | C10 | N4 | 0.0° | 0.5° |
| C8 | N3 | C7 | N5 | 171.6° | 0.3° |
| N3 | C8 | C9 | H7 | 178.9° | 180.0° |
| C8 | N3 | C10 | H8 | 180.0° | 179.7° |
| C8 | C9 | N4 | H7 | 180.0° | 180.0° |
| C8 | C9 | N4 | C10 | 1.1° | 0.3° |
| C9 | C8 | N3 | C10 | 0.7° | 0.3° |
| C9 | N4 | C10 | N3 | 0.7° | 0.4° |
| N4 | C9 | C8 | H6 | 178.9° | 179.9° |
| C9 | N4 | C10 | H8 | 179.3° | 179.7° |
| N4 | C10 | N3 | H8 | 180.0° | 179.8° |
| C10 | N4 | C9 | H7 | 178.9° | 179.7° |
| N5 | C7 | N3 | C10 | 5.1° | 179.9° |
| N5 | C7 | C6 | H5 | 177.9° | 179.8° |
| C2 | N6 | C11 | C12 | 179.2° | 180.0° |
| C2 | N6 | C11 | N7 | 1.1° | 0.3° |
| N6 | C2 | C3 | N5 | 161.8° | 0.2° |
| N6 | C11 | C12 | N7 | 179.7° | 179.7° |
| N6 | C11 | C12 | C13 | 15.3° | 180.0° |
| N6 | C11 | C12 | O1 | 164.1° | 0.3° |
| N6 | C11 | N7 | C1 | 1.2° | 0.6° |
| C11 | C12 | C13 | O1 | 179.4° | 179.7° |
| C11 | C12 | C13 | C14 | 179.7° | 180.0° |
| C11 | C12 | O1 | C15 | 179.9° | 179.9° |
| C12 | C11 | N7 | C1 | 179.1° | 179.7° |
| C11 | C12 | C13 | H9 | 0.3° | 0.1° |
| C12 | C13 | C14 | H9 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | O1 | C15 | 0.4° | 0.4° |
| C13 | C12 | C11 | N7 | 164.4° | 0.3° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | O1 | 0.2° | 0.2° |
| C14 | C13 | C12 | O1 | 0.2° | 0.3° |
| C13 | C14 | C15 | H11 | 179.8° | 180.0° |
| C14 | C15 | O1 | H11 | 180.0° | 179.8° |
| C14 | C15 | O1 | C12 | 0.3° | 0.4° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| O1 | C15 | C14 | H10 | 179.8° | 179.8° |
| N7 | C11 | C12 | O1 | 16.2° | 180.0° |
| C10 | N3 | C8 | H6 | 179.3° | 179.8° |
| N5 | C3 | C4 | H3 | 179.0° | 179.7° |
| O1 | C12 | C13 | H9 | 179.8° | 179.8° |
| C12 | O1 | C15 | H11 | 179.7° | 179.8° |
| N7 | C1 | N1 | H1 | 179.5° | 179.8° |
| N7 | C1 | N1 | H2 | 60.5° | 0.6° |
| H3 | C4 | C5 | H4 | 0.2° | 0.0° |
| H4 | C5 | C6 | H5 | 1.2° | 0.0° |
| H6 | C8 | C9 | H7 | 1.1° | 0.1° |
| H9 | C13 | C14 | H10 | 0.0° | 0.1° |
| H10 | C14 | C15 | H11 | 0.2° | 0.0° |
