A1BG9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C8 | sing | 1.47Å | 1.48Å | |
| C3 | N3 | sing | 1.34Å | 1.38Å | Aromatic |
| N3 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | O1 | doub | 1.22Å | 1.22Å | |
| C10 | N4 | sing | 1.35Å | 1.36Å | |
| N4 | C11 | sing | 1.39Å | 1.40Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C9 | doub | 1.37Å | 1.38Å | Aromatic |
| C11 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C8 | sing | 1.53Å | 1.52Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 119.7° | 126.1° |
| C1 | C2 | C9 | 130.8° | 126.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | N1 | C3 | 108.0° | 109.7° |
| N1 | C2 | C9 | 109.4° | 107.8° |
| N1 | C3 | C4 | 120.4° | 125.4° |
| N1 | C3 | N3 | 109.1° | 109.2° |
| C3 | C4 | C5 | 113.2° | 109.5° |
| C4 | C3 | N3 | 130.4° | 125.4° |
| C3 | C4 | C8 | 113.0° | 109.5° |
| C3 | C4 | H4 | 106.7° | 109.5° |
| C4 | C5 | C6 | 111.8° | 109.2° |
| C5 | C4 | C8 | 110.5° | 109.3° |
| C5 | C4 | H4 | 106.5° | 109.5° |
| C4 | C5 | H6 | 108.9° | 109.6° |
| C4 | C5 | H5 | 108.9° | 109.5° |
| C5 | C6 | C7 | 110.8° | 109.3° |
| C6 | C5 | H6 | 108.9° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.5° |
| C5 | C6 | H8 | 109.1° | 109.5° |
| C5 | C6 | H7 | 109.1° | 109.6° |
| C6 | C7 | N2 | 112.7° | 109.5° |
| C7 | C6 | H8 | 109.1° | 109.5° |
| C7 | C6 | H7 | 109.1° | 109.5° |
| C6 | C7 | H10 | 108.6° | 109.5° |
| C6 | C7 | H9 | 108.6° | 109.5° |
| C7 | N2 | C8 | 113.4° | 111.1° |
| N2 | C7 | H10 | 108.6° | 109.4° |
| N2 | C7 | H9 | 108.6° | 109.5° |
| C7 | N2 | H21 | 108.5° | 111.0° |
| N2 | C8 | C4 | 112.5° | 109.6° |
| N2 | C8 | H13 | 108.7° | 109.5° |
| N2 | C8 | H12 | 108.7° | 109.4° |
| C8 | N2 | H21 | 108.5° | 111.0° |
| C3 | N3 | C9 | 106.8° | 107.0° |
| C3 | N3 | H14 | 126.6° | 126.5° |
| N3 | C9 | C10 | 124.8° | 126.8° |
| N3 | C9 | C2 | 106.5° | 106.3° |
| C9 | N3 | H14 | 126.6° | 126.5° |
| C9 | C10 | O1 | 120.0° | 120.0° |
| C9 | C10 | N4 | 116.4° | 120.0° |
| C10 | C9 | C2 | 128.6° | 126.8° |
| O1 | C10 | N4 | 123.4° | 120.0° |
| C10 | N4 | C11 | 126.7° | 120.0° |
| C10 | N4 | H15 | 116.7° | 120.0° |
| N4 | C11 | C12 | 122.8° | 119.7° |
| N4 | C11 | N5 | 114.8° | 119.7° |
| C11 | N4 | H15 | 116.7° | 120.0° |
| C11 | C12 | C13 | 118.4° | 119.1° |
| C12 | C11 | N5 | 122.4° | 120.6° |
| C11 | C12 | H16 | 120.8° | 120.5° |
| C12 | C13 | C14 | 119.8° | 118.5° |
| C12 | C13 | H17 | 120.1° | 120.7° |
| C13 | C12 | H16 | 120.8° | 120.4° |
| C13 | C14 | C15 | 118.1° | 119.3° |
| C14 | C13 | H17 | 120.1° | 120.8° |
| C13 | C14 | H18 | 120.9° | 120.4° |
| C14 | C15 | N5 | 123.8° | 120.8° |
| C14 | C15 | H19 | 118.1° | 119.6° |
| C15 | C14 | H18 | 120.9° | 120.3° |
| C15 | N5 | C11 | 117.4° | 121.7° |
| N5 | C15 | H19 | 118.1° | 119.6° |
| C8 | C4 | H4 | 106.5° | 109.5° |
| C4 | C8 | H13 | 108.7° | 109.5° |
| C4 | C8 | H12 | 108.7° | 109.5° |
| H6 | C5 | H5 | 109.5° | 109.5° |
| H8 | C6 | H7 | 109.5° | 109.5° |
| H10 | C7 | H9 | 109.5° | 109.4° |
| H13 | C8 | H12 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C9 | 179.9° | 179.9° |
| C1 | C2 | N1 | C3 | 179.2° | 179.9° |
| C1 | C2 | C9 | N3 | 178.5° | 179.9° |
| C1 | C2 | C9 | C10 | 1.1° | 0.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | N1 | C3 | C4 | 179.3° | 180.0° |
| C2 | N1 | C3 | N3 | 0.2° | 0.0° |
| N1 | C2 | C9 | N3 | 1.7° | 0.0° |
| N1 | C2 | C9 | C10 | 179.0° | 180.0° |
| N1 | C2 | C1 | H1 | 0.0° | 89.9° |
| N1 | C2 | C1 | H3 | 120.0° | 150.1° |
| N1 | C2 | C1 | H2 | 120.0° | 30.1° |
| N1 | C3 | C4 | N3 | 179.3° | 180.0° |
| N1 | C3 | C4 | C5 | 91.5° | 95.0° |
| N1 | C3 | N3 | C9 | 1.2° | 0.0° |
| C3 | N1 | C2 | C9 | 0.9° | 0.0° |
| N1 | C3 | C4 | C8 | 142.0° | 145.2° |
| N1 | C3 | N3 | H14 | 178.8° | 180.0° |
| N1 | C3 | C4 | H4 | 25.4° | 25.1° |
| C3 | C4 | C5 | C8 | 127.8° | 120.0° |
| C3 | C4 | C5 | H4 | 117.0° | 120.1° |
| C3 | C4 | C5 | C6 | 169.6° | 177.6° |
| C3 | C4 | C8 | N2 | 156.9° | 179.2° |
| C4 | C3 | N3 | C9 | 178.2° | 180.0° |
| C3 | C4 | C8 | H4 | 116.8° | 120.1° |
| C4 | C3 | N3 | H14 | 1.8° | 0.1° |
| C3 | C4 | C5 | H6 | 49.2° | 62.4° |
| C3 | C4 | C5 | H5 | 70.1° | 57.7° |
| C3 | C4 | C8 | H13 | 82.7° | 59.1° |
| C3 | C4 | C8 | H12 | 36.5° | 60.8° |
| C4 | C5 | C6 | H6 | 120.3° | 120.0° |
| C4 | C5 | C6 | H5 | 120.3° | 119.9° |
| C4 | C5 | C6 | C7 | 32.6° | 57.6° |
| C5 | C4 | C8 | N2 | 29.0° | 59.2° |
| C5 | C4 | C3 | N3 | 89.2° | 85.0° |
| C5 | C4 | C8 | H4 | 115.3° | 119.9° |
| C4 | C5 | H6 | H5 | 118.9° | 120.1° |
| C4 | C5 | C6 | H8 | 87.6° | 62.3° |
| C4 | C5 | C6 | H7 | 152.8° | 177.6° |
| C5 | C4 | C8 | H13 | 149.4° | 60.9° |
| C5 | C4 | C8 | H12 | 91.5° | 179.2° |
| C5 | C6 | C7 | H8 | 120.2° | 119.9° |
| C5 | C6 | C7 | H7 | 120.2° | 120.0° |
| C5 | C6 | C7 | N2 | 27.2° | 59.2° |
| C6 | C5 | C4 | C8 | 62.7° | 57.6° |
| C6 | C5 | C4 | H4 | 52.6° | 62.3° |
| C6 | C5 | H6 | H5 | 119.0° | 120.1° |
| C5 | C6 | H8 | H7 | 119.4° | 120.2° |
| C5 | C6 | C7 | H10 | 93.3° | 179.1° |
| C5 | C6 | C7 | H9 | 147.7° | 60.9° |
| C6 | C7 | N2 | H10 | 120.5° | 120.1° |
| C6 | C7 | N2 | H9 | 120.5° | 120.0° |
| C6 | C7 | N2 | C8 | 62.3° | 61.8° |
| C7 | C6 | C5 | H6 | 152.9° | 177.6° |
| C7 | C6 | C5 | H5 | 87.7° | 62.3° |
| C7 | C6 | H8 | H7 | 119.4° | 120.1° |
| C6 | C7 | H10 | H9 | 118.5° | 120.0° |
| C6 | C7 | N2 | H21 | 177.1° | 62.3° |
| C7 | N2 | C8 | H21 | 120.6° | 124.1° |
| C7 | N2 | C8 | C4 | 31.0° | 61.7° |
| N2 | C7 | C6 | H8 | 147.4° | 60.7° |
| N2 | C7 | C6 | H7 | 93.0° | 179.2° |
| N2 | C7 | H10 | H9 | 118.5° | 119.9° |
| C7 | N2 | C8 | H13 | 89.4° | 58.3° |
| C7 | N2 | C8 | H12 | 151.5° | 178.3° |
| N2 | C8 | C4 | H13 | 120.5° | 120.1° |
| N2 | C8 | C4 | H12 | 120.4° | 120.0° |
| N2 | C8 | C4 | H4 | 86.3° | 60.7° |
| C8 | N2 | C7 | H10 | 58.2° | 178.2° |
| C8 | N2 | C7 | H9 | 177.3° | 58.3° |
| N2 | C8 | H13 | H12 | 118.6° | 119.9° |
| C3 | N3 | C9 | H14 | 180.0° | 179.9° |
| C3 | N3 | C9 | C10 | 179.2° | 180.0° |
| C3 | N3 | C9 | C2 | 1.7° | 0.0° |
| N3 | C3 | C4 | C8 | 37.3° | 34.8° |
| N3 | C3 | C4 | H4 | 154.0° | 154.9° |
| N3 | C9 | C10 | C2 | 176.9° | 180.0° |
| N3 | C9 | C10 | O1 | 148.9° | 180.0° |
| N3 | C9 | C10 | N4 | 35.4° | 0.1° |
| C9 | C10 | O1 | N4 | 175.3° | 179.9° |
| C9 | C10 | N4 | C11 | 179.4° | 174.9° |
| C10 | C9 | N3 | H14 | 0.8° | 0.1° |
| C9 | C10 | N4 | H15 | 0.6° | 5.1° |
| O1 | C10 | N4 | C11 | 5.2° | 5.0° |
| O1 | C10 | C9 | C2 | 34.2° | 0.0° |
| O1 | C10 | N4 | H15 | 174.9° | 174.9° |
| C10 | N4 | C11 | H15 | 180.0° | 180.0° |
| C10 | N4 | C11 | C12 | 151.9° | 174.9° |
| N4 | C10 | C9 | C2 | 141.5° | 180.0° |
| C10 | N4 | C11 | N5 | 30.6° | 4.5° |
| N4 | C11 | C12 | N5 | 177.3° | 179.5° |
| N4 | C11 | C12 | C13 | 179.3° | 180.0° |
| N4 | C11 | N5 | C15 | 179.9° | 179.8° |
| N4 | C11 | C12 | H16 | 0.7° | 0.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 3.5° | 0.1° |
| C12 | C11 | N5 | C15 | 2.5° | 0.8° |
| C11 | C12 | C13 | H17 | 176.6° | 179.7° |
| C12 | C11 | N4 | H15 | 28.1° | 5.1° |
| C12 | C13 | C14 | H17 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 2.6° | 0.2° |
| C13 | C12 | C11 | N5 | 3.5° | 0.6° |
| C12 | C13 | C14 | H18 | 177.4° | 179.7° |
| C13 | C14 | C15 | H18 | 180.0° | 179.9° |
| C13 | C14 | C15 | N5 | 1.7° | 0.0° |
| C13 | C14 | C15 | H19 | 178.3° | 179.5° |
| C14 | C13 | C12 | H16 | 176.6° | 179.9° |
| C14 | C15 | N5 | H19 | 180.0° | 179.5° |
| C14 | C15 | N5 | C11 | 1.6° | 0.5° |
| C15 | C14 | C13 | H17 | 177.4° | 180.0° |
| N5 | C15 | C14 | H18 | 178.3° | 179.9° |
| C2 | C9 | N3 | H14 | 178.3° | 179.9° |
| C9 | C2 | C1 | H1 | 179.8° | 89.9° |
| C9 | C2 | C1 | H3 | 59.8° | 30.1° |
| C9 | C2 | C1 | H2 | 60.2° | 150.0° |
| C11 | N5 | C15 | H19 | 178.4° | 180.0° |
| N5 | C11 | N4 | H15 | 149.4° | 175.4° |
| N5 | C11 | C12 | H16 | 176.6° | 179.5° |
| C8 | C4 | C5 | H6 | 177.0° | 177.6° |
| C8 | C4 | C5 | H5 | 57.7° | 62.3° |
| C4 | C8 | H13 | H12 | 118.6° | 119.9° |
| C4 | C8 | N2 | H21 | 151.6° | 62.3° |
| H4 | C4 | C5 | H6 | 67.8° | 57.7° |
| H4 | C4 | C5 | H5 | 172.9° | 177.8° |
| H4 | C4 | C8 | H13 | 34.2° | 179.2° |
| H4 | C4 | C8 | H12 | 153.3° | 59.3° |
| H6 | C5 | C6 | H8 | 32.7° | 57.7° |
| H6 | C5 | C6 | H7 | 86.9° | 62.4° |
| H5 | C5 | C6 | H8 | 152.1° | 177.8° |
| H5 | C5 | C6 | H7 | 32.4° | 57.7° |
| H8 | C6 | C7 | H10 | 26.9° | 59.2° |
| H8 | C6 | C7 | H9 | 92.2° | 179.2° |
| H7 | C6 | C7 | H10 | 146.5° | 60.9° |
| H7 | C6 | C7 | H9 | 27.4° | 59.2° |
| H10 | C7 | N2 | H21 | 62.4° | 57.7° |
| H9 | C7 | N2 | H21 | 56.7° | 177.7° |
| H13 | C8 | N2 | H21 | 31.2° | 177.6° |
| H12 | C8 | N2 | H21 | 87.9° | 57.7° |
| H17 | C13 | C12 | H16 | 3.4° | 0.2° |
| H17 | C13 | C14 | H18 | 2.6° | 0.1° |
| H19 | C15 | C14 | H18 | 1.7° | 0.6° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
