A1BAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N2 | sing | 1.46Å | 1.47Å | |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.36Å | Aromatic |
| N2 | C4 | sing | 1.35Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C2 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C7 | C6 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C8 | C9 | sing | 1.55Å | 1.54Å | |
| C6 | N3 | sing | 1.47Å | 1.50Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C10 | O1 | sing | 1.43Å | 1.41Å | |
| C9 | N3 | sing | 1.48Å | 1.47Å | |
| N3 | C11 | sing | 1.38Å | 1.43Å | |
| C15 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.39Å | Aromatic |
| C11 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C11 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| N4 | C12 | doub | 1.32Å | 1.37Å | Aromatic |
| C16 | N6 | sing | 1.37Å | 1.40Å | Aromatic |
| C13 | N6 | sing | 1.37Å | 1.41Å | Aromatic |
| C13 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | N5 | sing | 1.31Å | 1.33Å | Aromatic |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | N1 | 123.6° | 126.0° |
| C3 | N2 | C4 | 124.0° | 126.0° |
| N2 | C3 | H8 | 109.5° | 109.4° |
| N2 | C3 | H6 | 109.4° | 109.5° |
| N2 | C3 | H7 | 109.4° | 109.5° |
| N2 | N1 | C2 | 105.1° | 108.2° |
| N1 | N2 | C4 | 112.4° | 107.9° |
| N1 | C2 | C1 | 121.8° | 125.9° |
| N1 | C2 | C5 | 110.6° | 108.3° |
| N2 | C4 | C5 | 106.8° | 107.7° |
| N2 | C4 | H9 | 126.6° | 126.2° |
| C1 | C2 | C5 | 127.6° | 125.9° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C5 | C4 | 105.1° | 107.9° |
| C2 | C5 | C6 | 129.5° | 126.1° |
| C4 | C5 | C6 | 125.4° | 126.0° |
| C5 | C4 | H9 | 126.6° | 126.1° |
| C8 | C7 | C6 | 106.9° | 103.0° |
| C7 | C8 | C9 | 107.2° | 101.7° |
| C8 | C7 | H10 | 110.1° | 110.7° |
| C8 | C7 | H11 | 110.1° | 110.7° |
| C7 | C8 | H12 | 110.0° | 111.0° |
| C7 | C8 | H13 | 110.0° | 111.0° |
| C7 | C6 | C5 | 108.4° | 110.0° |
| C7 | C6 | N3 | 105.4° | 107.2° |
| C7 | C6 | H1 | 107.9° | 109.9° |
| C6 | C7 | H10 | 110.1° | 110.7° |
| C6 | C7 | H11 | 110.1° | 110.7° |
| C5 | C6 | N3 | 117.6° | 109.9° |
| C5 | C6 | H1 | 108.7° | 109.9° |
| C8 | C9 | C10 | 110.0° | 110.5° |
| C8 | C9 | N3 | 106.6° | 104.8° |
| C8 | C9 | H2 | 108.5° | 110.4° |
| C9 | C8 | H12 | 110.0° | 111.0° |
| C9 | C8 | H13 | 110.1° | 111.0° |
| C6 | N3 | C9 | 111.2° | 108.6° |
| C6 | N3 | C11 | 124.7° | 111.0° |
| N3 | C6 | H1 | 108.4° | 109.9° |
| C9 | C10 | O1 | 107.3° | 109.4° |
| C10 | C9 | N3 | 114.0° | 110.4° |
| C10 | C9 | H2 | 108.3° | 110.3° |
| C9 | C10 | H15 | 110.0° | 109.4° |
| C9 | C10 | H14 | 110.0° | 109.5° |
| O1 | C10 | H15 | 110.0° | 109.5° |
| O1 | C10 | H14 | 110.0° | 109.5° |
| C10 | O1 | H16 | 109.5° | 114.0° |
| C9 | N3 | C11 | 118.6° | 111.0° |
| N3 | C9 | H2 | 109.4° | 110.4° |
| N3 | C11 | C14 | 124.1° | 120.8° |
| N3 | C11 | N4 | 116.3° | 120.8° |
| C14 | C15 | C16 | 108.4° | 106.8° |
| C15 | C14 | C11 | 140.6° | 135.1° |
| C15 | C14 | C13 | 105.2° | 106.2° |
| C14 | C15 | H18 | 125.8° | 126.6° |
| C15 | C16 | N6 | 110.5° | 109.8° |
| C16 | C15 | H18 | 125.8° | 126.6° |
| C15 | C16 | H19 | 124.8° | 125.1° |
| C14 | C11 | N4 | 119.6° | 118.3° |
| C11 | C14 | C13 | 114.2° | 118.7° |
| C11 | N4 | C12 | 118.0° | 121.0° |
| C14 | C13 | N6 | 110.3° | 107.1° |
| C14 | C13 | N5 | 127.2° | 118.6° |
| N4 | C12 | N5 | 128.2° | 122.8° |
| N4 | C12 | H17 | 115.9° | 118.6° |
| C16 | N6 | C13 | 105.7° | 110.0° |
| N6 | C16 | H19 | 124.7° | 125.1° |
| C16 | N6 | H20 | 127.1° | 125.0° |
| N6 | C13 | N5 | 122.5° | 134.3° |
| C13 | N6 | H20 | 127.2° | 125.0° |
| C13 | N5 | C12 | 112.8° | 120.7° |
| N5 | C12 | H17 | 115.9° | 118.6° |
| H8 | C3 | H6 | 109.5° | 109.4° |
| H8 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.6° |
| H5 | C1 | H3 | 109.4° | 109.5° |
| H15 | C10 | H14 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 110.8° |
| H12 | C8 | H13 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N2 | N1 | C4 | 180.0° | 179.6° |
| C3 | N2 | N1 | C2 | 179.9° | 179.9° |
| C3 | N2 | C4 | C5 | 179.8° | 179.9° |
| N2 | C3 | H8 | H6 | 120.0° | 120.0° |
| N2 | C3 | H8 | H7 | 120.0° | 120.0° |
| N2 | C3 | H6 | H7 | 120.0° | 120.1° |
| C3 | N2 | C4 | H9 | 0.2° | 0.2° |
| N2 | N1 | C2 | C1 | 179.9° | 179.8° |
| N2 | N1 | C2 | C5 | 0.0° | 0.4° |
| N1 | N2 | C4 | C5 | 0.2° | 0.3° |
| N1 | N2 | C3 | H8 | 0.0° | 90.4° |
| N1 | N2 | C3 | H6 | 120.0° | 29.6° |
| N1 | N2 | C3 | H7 | 120.0° | 149.7° |
| N1 | N2 | C4 | H9 | 179.8° | 179.8° |
| C2 | N1 | N2 | C4 | 0.1° | 0.4° |
| N1 | C2 | C1 | C5 | 179.9° | 179.7° |
| N1 | C2 | C5 | C4 | 0.1° | 0.2° |
| N1 | C2 | C5 | C6 | 179.4° | 180.0° |
| N1 | C2 | C1 | H4 | 0.0° | 89.7° |
| N1 | C2 | C1 | H5 | 120.0° | 30.3° |
| N1 | C2 | C1 | H3 | 120.0° | 150.2° |
| N2 | C4 | C5 | C2 | 0.2° | 0.1° |
| N2 | C4 | C5 | H9 | 180.0° | 179.9° |
| N2 | C4 | C5 | C6 | 179.5° | 179.8° |
| C4 | N2 | C3 | H8 | 180.0° | 90.0° |
| C4 | N2 | C3 | H6 | 60.0° | 150.0° |
| C4 | N2 | C3 | H7 | 60.0° | 29.9° |
| C1 | C2 | C5 | C4 | 179.8° | 180.0° |
| C1 | C2 | C5 | C6 | 0.5° | 0.2° |
| C2 | C1 | H4 | H5 | 120.0° | 119.9° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H5 | H3 | 120.0° | 120.0° |
| C2 | C5 | C4 | C6 | 179.3° | 179.8° |
| C2 | C5 | C6 | C7 | 82.5° | 87.2° |
| C2 | C5 | C6 | N3 | 158.1° | 155.0° |
| C2 | C5 | C6 | H1 | 34.5° | 33.9° |
| C5 | C2 | C1 | H4 | 179.9° | 90.1° |
| C5 | C2 | C1 | H5 | 59.9° | 150.0° |
| C5 | C2 | C1 | H3 | 60.1° | 30.0° |
| C2 | C5 | C4 | H9 | 179.9° | 179.9° |
| C4 | C5 | C6 | C7 | 96.6° | 92.6° |
| C4 | C5 | C6 | N3 | 22.7° | 25.2° |
| C4 | C5 | C6 | H1 | 146.3° | 146.3° |
| C8 | C7 | C6 | H10 | 119.6° | 118.4° |
| C8 | C7 | C6 | H11 | 119.6° | 118.4° |
| C8 | C7 | C6 | C5 | 110.5° | 97.2° |
| C7 | C8 | C9 | H12 | 119.6° | 118.1° |
| C7 | C8 | C9 | H13 | 119.6° | 118.1° |
| C8 | C7 | C6 | N3 | 16.2° | 22.3° |
| C7 | C8 | C9 | C10 | 134.0° | 156.0° |
| C7 | C8 | C9 | N3 | 10.0° | 37.1° |
| C8 | C7 | C6 | H1 | 131.9° | 141.7° |
| C7 | C8 | C9 | H2 | 107.8° | 81.8° |
| C8 | C7 | H10 | H11 | 121.2° | 123.2° |
| C7 | C8 | H12 | H13 | 121.1° | 123.9° |
| C7 | C6 | C5 | N3 | 119.3° | 117.8° |
| C7 | C6 | C5 | H1 | 117.0° | 121.1° |
| C6 | C7 | C8 | C9 | 16.2° | 35.7° |
| C7 | C6 | N3 | H1 | 115.4° | 119.4° |
| C7 | C6 | N3 | C9 | 10.3° | 1.0° |
| C7 | C6 | N3 | C11 | 143.0° | 123.3° |
| C6 | C7 | H10 | H11 | 121.2° | 123.2° |
| C6 | C7 | C8 | H12 | 135.9° | 82.5° |
| C6 | C7 | C8 | H13 | 103.4° | 153.7° |
| C5 | C6 | N3 | H1 | 123.8° | 121.1° |
| C5 | C6 | N3 | C9 | 110.5° | 120.6° |
| C5 | C6 | N3 | C11 | 96.1° | 117.2° |
| C6 | C5 | C4 | H9 | 0.5° | 0.1° |
| C5 | C6 | C7 | H10 | 9.1° | 144.4° |
| C5 | C6 | C7 | H11 | 129.9° | 21.2° |
| C8 | C9 | N3 | C6 | 0.4° | 24.1° |
| C8 | C9 | C10 | N3 | 119.6° | 115.4° |
| C8 | C9 | C10 | H2 | 118.3° | 122.3° |
| C8 | C9 | C10 | O1 | 147.1° | 51.1° |
| C8 | C9 | N3 | H2 | 117.1° | 118.9° |
| C8 | C9 | N3 | C11 | 154.7° | 146.4° |
| C8 | C9 | C10 | H15 | 27.4° | 171.1° |
| C8 | C9 | C10 | H14 | 93.3° | 68.9° |
| C9 | C8 | C7 | H10 | 135.8° | 82.7° |
| C9 | C8 | C7 | H11 | 103.3° | 154.0° |
| C9 | C8 | H12 | H13 | 121.1° | 123.8° |
| C6 | N3 | C9 | C10 | 121.1° | 143.0° |
| C6 | N3 | C9 | C11 | 155.2° | 122.2° |
| C6 | N3 | C11 | C14 | 16.7° | 118.9° |
| C6 | N3 | C11 | N4 | 161.9° | 60.9° |
| C6 | N3 | C9 | H2 | 117.5° | 94.7° |
| N3 | C6 | C7 | H10 | 135.8° | 96.1° |
| N3 | C6 | C7 | H11 | 103.3° | 140.7° |
| C9 | C10 | O1 | H15 | 119.6° | 119.9° |
| C9 | C10 | O1 | H14 | 119.6° | 120.0° |
| C10 | C9 | N3 | H2 | 121.4° | 122.2° |
| C10 | C9 | N3 | C11 | 83.7° | 94.7° |
| C9 | C10 | H15 | H14 | 121.0° | 120.0° |
| C10 | C9 | C8 | H12 | 106.3° | 37.8° |
| C10 | C9 | C8 | H13 | 14.4° | 85.9° |
| C9 | C10 | O1 | H16 | 180.0° | 180.0° |
| O1 | C10 | C9 | N3 | 93.3° | 64.3° |
| O1 | C10 | C9 | H2 | 28.7° | 173.4° |
| O1 | C10 | H15 | H14 | 121.0° | 120.0° |
| C9 | N3 | C11 | C14 | 168.3° | 120.3° |
| C9 | N3 | C11 | N4 | 10.4° | 60.0° |
| C9 | N3 | C6 | H1 | 125.7° | 118.4° |
| N3 | C9 | C10 | H15 | 147.0° | 55.7° |
| N3 | C9 | C10 | H14 | 26.3° | 175.7° |
| N3 | C9 | C8 | H12 | 129.6° | 81.0° |
| N3 | C9 | C8 | H13 | 109.7° | 155.2° |
| N3 | C11 | C14 | C15 | 1.2° | 0.0° |
| N3 | C11 | C14 | N4 | 178.6° | 179.8° |
| N3 | C11 | C14 | C13 | 179.3° | 180.0° |
| N3 | C11 | N4 | C12 | 179.7° | 179.8° |
| C11 | N3 | C6 | H1 | 27.6° | 3.9° |
| C11 | N3 | C9 | H2 | 37.7° | 27.5° |
| C14 | C15 | C16 | H18 | 180.0° | 179.9° |
| C15 | C14 | C11 | C13 | 179.5° | 179.9° |
| C15 | C14 | C11 | N4 | 179.8° | 179.8° |
| C14 | C15 | C16 | N6 | 0.0° | 0.0° |
| C15 | C14 | C13 | N6 | 0.0° | 0.0° |
| C15 | C14 | C13 | N5 | 179.8° | 179.6° |
| C14 | C15 | C16 | H19 | 180.0° | 180.0° |
| C16 | C15 | C14 | C11 | 179.6° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | N6 | H19 | 180.0° | 180.0° |
| C15 | C16 | N6 | C13 | 0.0° | 0.0° |
| C15 | C16 | N6 | H20 | 179.9° | 179.9° |
| C14 | C11 | N4 | C12 | 1.0° | 0.0° |
| C11 | C14 | C13 | N6 | 179.7° | 180.0° |
| C11 | C14 | C13 | N5 | 0.1° | 0.5° |
| C11 | C14 | C15 | H18 | 0.4° | 0.1° |
| N4 | C11 | C14 | C13 | 0.7° | 0.3° |
| C11 | N4 | C12 | N5 | 0.7° | 0.0° |
| C11 | N4 | C12 | H17 | 179.3° | 179.7° |
| C14 | C13 | N6 | C16 | 0.0° | 0.0° |
| C14 | C13 | N6 | N5 | 179.8° | 179.5° |
| C14 | C13 | N5 | C12 | 0.1° | 0.5° |
| C13 | C14 | C15 | H18 | 180.0° | 179.9° |
| C14 | C13 | N6 | H20 | 180.0° | 179.9° |
| N4 | C12 | N5 | C13 | 0.2° | 0.2° |
| N4 | C12 | N5 | H17 | 180.0° | 179.7° |
| C16 | N6 | C13 | H20 | 180.0° | 179.9° |
| C16 | N6 | C13 | N5 | 179.9° | 179.4° |
| N6 | C16 | C15 | H18 | 180.0° | 180.0° |
| N6 | C13 | N5 | C12 | 179.9° | 179.9° |
| C13 | N6 | C16 | H19 | 180.0° | 180.0° |
| C13 | N5 | C12 | H17 | 179.9° | 179.9° |
| N5 | C13 | N6 | H20 | 0.1° | 0.5° |
| H8 | C3 | H6 | H7 | 120.0° | 119.9° |
| H1 | C6 | C7 | H10 | 108.5° | 23.3° |
| H1 | C6 | C7 | H11 | 12.3° | 99.9° |
| H2 | C9 | C10 | H15 | 90.9° | 66.6° |
| H2 | C9 | C10 | H14 | 148.4° | 53.4° |
| H2 | C9 | C8 | H12 | 11.9° | 160.1° |
| H2 | C9 | C8 | H13 | 132.6° | 36.3° |
| H4 | C1 | H5 | H3 | 120.0° | 120.1° |
| H15 | C10 | O1 | H16 | 60.4° | 60.1° |
| H14 | C10 | O1 | H16 | 60.4° | 59.9° |
| H18 | C15 | C16 | H19 | 0.0° | 0.1° |
| H19 | C16 | N6 | H20 | 0.0° | 0.1° |
| H10 | C7 | C8 | H12 | 104.5° | 159.1° |
| H10 | C7 | C8 | H13 | 16.2° | 35.4° |
| H11 | C7 | C8 | H12 | 16.3° | 35.9° |
| H11 | C7 | C8 | H13 | 137.0° | 87.9° |
