A1BB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C5 | C4 | sing | 1.54Å | 1.55Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C7 | N1 | sing | 1.48Å | 1.47Å | |
| C4 | C2 | sing | 1.53Å | 1.57Å | |
| C4 | N1 | sing | 1.48Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N1 | C8 | sing | 1.38Å | 1.39Å | |
| C8 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.45Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 108.3° | 105.2° |
| C5 | C6 | C7 | 106.8° | 102.9° |
| C5 | C6 | H12 | 110.1° | 110.7° |
| C5 | C6 | H11 | 110.1° | 110.9° |
| C6 | C5 | H10 | 109.7° | 110.3° |
| C6 | C5 | H9 | 109.8° | 110.3° |
| C5 | C4 | C2 | 110.9° | 109.9° |
| C5 | C4 | N1 | 105.2° | 107.1° |
| C5 | C4 | H1 | 109.9° | 110.1° |
| C4 | C5 | H10 | 109.8° | 110.4° |
| C4 | C5 | H9 | 109.7° | 110.3° |
| C6 | C7 | N1 | 107.9° | 103.2° |
| C7 | C6 | H12 | 110.2° | 110.7° |
| C7 | C6 | H11 | 110.1° | 110.8° |
| C6 | C7 | H13 | 109.9° | 110.7° |
| C6 | C7 | H14 | 109.8° | 110.6° |
| C1 | C2 | C4 | 112.8° | 109.5° |
| C1 | C2 | C3 | 107.9° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H5 | 107.2° | 109.4° |
| C7 | N1 | C4 | 111.4° | 105.8° |
| C7 | N1 | C8 | 122.0° | 111.0° |
| N1 | C7 | H13 | 109.8° | 110.7° |
| N1 | C7 | H14 | 109.9° | 110.7° |
| C2 | C4 | N1 | 110.6° | 109.9° |
| C4 | C2 | C3 | 114.4° | 109.5° |
| C4 | C2 | H5 | 106.8° | 109.5° |
| C2 | C4 | H1 | 109.6° | 109.9° |
| C4 | N1 | C8 | 125.8° | 111.0° |
| N1 | C4 | H1 | 110.5° | 109.9° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | C3 | H8 | 109.4° | 109.5° |
| C3 | C2 | H5 | 107.3° | 109.5° |
| N1 | C8 | N2 | 116.6° | 120.8° |
| N1 | C8 | C11 | 124.4° | 120.9° |
| N2 | C8 | C11 | 118.9° | 118.3° |
| C8 | N2 | C9 | 118.0° | 121.0° |
| C8 | C11 | C12 | 140.6° | 135.1° |
| C8 | C11 | C10 | 116.4° | 118.7° |
| C11 | C12 | C13 | 109.8° | 106.8° |
| C12 | C11 | C10 | 103.0° | 106.2° |
| C11 | C12 | H16 | 125.1° | 126.6° |
| C12 | C13 | N4 | 107.5° | 109.8° |
| C13 | C12 | H16 | 125.1° | 126.6° |
| C12 | C13 | H17 | 126.3° | 125.1° |
| N2 | C9 | N3 | 128.2° | 122.7° |
| N2 | C9 | H15 | 115.9° | 118.6° |
| C11 | C10 | N4 | 111.3° | 107.1° |
| C11 | C10 | N3 | 124.8° | 118.6° |
| C13 | N4 | C10 | 108.4° | 110.1° |
| N4 | C13 | H17 | 126.3° | 125.1° |
| C13 | N4 | H18 | 125.8° | 125.0° |
| C9 | N3 | C10 | 113.6° | 120.7° |
| N3 | C9 | H15 | 115.9° | 118.7° |
| N4 | C10 | N3 | 123.9° | 134.3° |
| C10 | N4 | H18 | 125.8° | 125.0° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H12 | C6 | H11 | 109.4° | 110.6° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H4 | C1 | H2 | 109.5° | 109.4° |
| H10 | C5 | H9 | 109.5° | 110.3° |
| H13 | C7 | H14 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H10 | 119.8° | 118.9° |
| C6 | C5 | C4 | H9 | 119.8° | 118.9° |
| C5 | C6 | C7 | H12 | 119.6° | 118.3° |
| C5 | C6 | C7 | H11 | 119.6° | 118.5° |
| C5 | C6 | C7 | N1 | 5.1° | 37.4° |
| C6 | C5 | C4 | C2 | 116.1° | 120.6° |
| C6 | C5 | C4 | N1 | 3.6° | 1.2° |
| C5 | C6 | H12 | H11 | 121.2° | 123.4° |
| C6 | C5 | C4 | H1 | 122.6° | 118.2° |
| C6 | C5 | H10 | H9 | 120.5° | 122.1° |
| C5 | C6 | C7 | H13 | 114.7° | 81.1° |
| C5 | C6 | C7 | H14 | 124.8° | 155.9° |
| C4 | C5 | C6 | C7 | 5.3° | 22.0° |
| C5 | C4 | C2 | C1 | 67.4° | 177.6° |
| C5 | C4 | N1 | C7 | 0.4° | 25.3° |
| C5 | C4 | C2 | N1 | 116.3° | 117.6° |
| C5 | C4 | C2 | H1 | 121.5° | 121.3° |
| C5 | C4 | N1 | H1 | 118.6° | 119.6° |
| C5 | C4 | C2 | C3 | 56.4° | 62.4° |
| C5 | C4 | N1 | C8 | 169.7° | 145.9° |
| C4 | C5 | C6 | H12 | 125.0° | 140.3° |
| C4 | C5 | C6 | H11 | 114.3° | 96.5° |
| C5 | C4 | C2 | H5 | 175.0° | 57.6° |
| C4 | C5 | H10 | H9 | 120.5° | 122.2° |
| C6 | C7 | N1 | H13 | 119.8° | 118.5° |
| C6 | C7 | N1 | H14 | 119.7° | 118.4° |
| C6 | C7 | N1 | C4 | 2.9° | 39.2° |
| C6 | C7 | N1 | C8 | 173.5° | 159.8° |
| C7 | C6 | H12 | H11 | 121.2° | 123.2° |
| C7 | C6 | C5 | H10 | 125.2° | 140.9° |
| C7 | C6 | C5 | H9 | 114.5° | 97.0° |
| C6 | C7 | H13 | H14 | 120.7° | 123.0° |
| C1 | C2 | C4 | C3 | 123.9° | 120.0° |
| C1 | C2 | C4 | H5 | 117.6° | 120.0° |
| C1 | C2 | C4 | N1 | 176.3° | 60.0° |
| C1 | C2 | C3 | H5 | 115.2° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H8 | 60.0° | 60.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C1 | C2 | C4 | H1 | 54.1° | 61.1° |
| C7 | N1 | C4 | C2 | 119.4° | 144.7° |
| C7 | N1 | C4 | C8 | 170.1° | 120.5° |
| C7 | N1 | C8 | N2 | 179.2° | 117.4° |
| C7 | N1 | C8 | C11 | 0.8° | 62.6° |
| N1 | C7 | C6 | H12 | 124.7° | 155.8° |
| N1 | C7 | C6 | H11 | 114.5° | 81.1° |
| C7 | N1 | C4 | H1 | 119.0° | 94.2° |
| N1 | C7 | H13 | H14 | 120.7° | 123.2° |
| C2 | C4 | N1 | H1 | 121.6° | 121.1° |
| C4 | C2 | C3 | H5 | 118.3° | 120.0° |
| C2 | C4 | N1 | C8 | 70.4° | 94.7° |
| C4 | C2 | C3 | H6 | 53.5° | 179.9° |
| C4 | C2 | C3 | H7 | 66.5° | 60.0° |
| C4 | C2 | C3 | H8 | 173.5° | 60.0° |
| C4 | C2 | C1 | H3 | 180.0° | 60.0° |
| C4 | C2 | C1 | H4 | 60.0° | 60.0° |
| C4 | C2 | C1 | H2 | 60.0° | 180.0° |
| C2 | C4 | C5 | H10 | 3.7° | 1.7° |
| C2 | C4 | C5 | H9 | 124.1° | 120.5° |
| N1 | C4 | C2 | C3 | 59.9° | 180.0° |
| C4 | N1 | C8 | N2 | 10.0° | 0.0° |
| C4 | N1 | C8 | C11 | 169.9° | 180.0° |
| N1 | C4 | C2 | H5 | 58.7° | 60.0° |
| N1 | C4 | C5 | H10 | 123.4° | 117.7° |
| N1 | C4 | C5 | H9 | 116.3° | 120.1° |
| C4 | N1 | C7 | H13 | 116.8° | 79.2° |
| C4 | N1 | C7 | H14 | 122.7° | 157.6° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H8 | 120.0° | 120.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C3 | C2 | C1 | H3 | 52.6° | 60.0° |
| C3 | C2 | C1 | H4 | 67.4° | 179.9° |
| C3 | C2 | C1 | H2 | 172.6° | 60.0° |
| C3 | C2 | C4 | H1 | 178.0° | 58.9° |
| N1 | C8 | N2 | C11 | 179.9° | 179.9° |
| N1 | C8 | C11 | C12 | 0.4° | 0.0° |
| N1 | C8 | N2 | C9 | 179.8° | 179.9° |
| N1 | C8 | C11 | C10 | 179.8° | 179.9° |
| C8 | N1 | C4 | H1 | 51.2° | 26.3° |
| C8 | N1 | C7 | H13 | 53.8° | 41.3° |
| C8 | N1 | C7 | H14 | 66.7° | 81.9° |
| N2 | C8 | C11 | C12 | 179.6° | 180.0° |
| N2 | C8 | C11 | C10 | 0.3° | 0.0° |
| C8 | N2 | C9 | N3 | 0.3° | 0.0° |
| C8 | N2 | C9 | H15 | 179.7° | 180.0° |
| C8 | C11 | C12 | C10 | 179.9° | 180.0° |
| C8 | C11 | C12 | C13 | 179.7° | 180.0° |
| C11 | C8 | N2 | C9 | 0.3° | 0.0° |
| C8 | C11 | C10 | N4 | 179.9° | 180.0° |
| C8 | C11 | C10 | N3 | 0.3° | 0.0° |
| C8 | C11 | C12 | H16 | 0.3° | 0.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | N4 | 0.5° | 0.1° |
| C12 | C11 | C10 | N4 | 0.2° | 0.0° |
| C12 | C11 | C10 | N3 | 179.6° | 180.0° |
| C11 | C12 | C13 | H17 | 179.5° | 179.9° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | N4 | H17 | 180.0° | 180.0° |
| C12 | C13 | N4 | C10 | 0.6° | 0.1° |
| C12 | C13 | N4 | H18 | 179.4° | 179.9° |
| N2 | C9 | N3 | H15 | 180.0° | 179.9° |
| N2 | C9 | N3 | C10 | 0.3° | 0.1° |
| C11 | C10 | N4 | C13 | 0.5° | 0.0° |
| C11 | C10 | N3 | C9 | 0.3° | 0.0° |
| C11 | C10 | N4 | N3 | 179.8° | 180.0° |
| C10 | C11 | C12 | H16 | 179.8° | 180.0° |
| C11 | C10 | N4 | H18 | 179.5° | 179.9° |
| C13 | N4 | C10 | H18 | 180.0° | 179.9° |
| C13 | N4 | C10 | N3 | 179.3° | 180.0° |
| N4 | C13 | C12 | H16 | 179.5° | 180.0° |
| C9 | N3 | C10 | N4 | 180.0° | 180.0° |
| C10 | N4 | C13 | H17 | 179.4° | 179.9° |
| C10 | N3 | C9 | H15 | 179.7° | 180.0° |
| N3 | C10 | N4 | H18 | 0.8° | 0.1° |
| H6 | C3 | H7 | H8 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 64.8° | 60.0° |
| H7 | C3 | C2 | H5 | 175.2° | 60.0° |
| H8 | C3 | C2 | H5 | 55.2° | 180.0° |
| H12 | C6 | C5 | H10 | 115.2° | 100.7° |
| H12 | C6 | C5 | H9 | 5.1° | 21.4° |
| H12 | C6 | C7 | H13 | 4.9° | 37.3° |
| H12 | C6 | C7 | H14 | 115.6° | 85.8° |
| H11 | C6 | C5 | H10 | 5.6° | 22.5° |
| H11 | C6 | C5 | H9 | 125.9° | 144.6° |
| H11 | C6 | C7 | H13 | 125.7° | 160.4° |
| H11 | C6 | C7 | H14 | 5.2° | 37.3° |
| H16 | C12 | C13 | H17 | 0.5° | 0.0° |
| H3 | C1 | H4 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H5 | 62.7° | 180.0° |
| H4 | C1 | C2 | H5 | 177.3° | 59.9° |
| H2 | C1 | C2 | H5 | 57.3° | 60.0° |
| H17 | C13 | N4 | H18 | 0.7° | 0.1° |
| H5 | C2 | C4 | H1 | 63.4° | 178.9° |
| H1 | C4 | C5 | H10 | 117.6° | 122.8° |
| H1 | C4 | C5 | H9 | 2.7° | 0.7° |
