A1BA8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C10 | C5 | sing | 1.54Å | 1.54Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.55Å | 1.54Å | |
| C11 | N1 | sing | 1.48Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.59Å | |
| C2 | O1 | sing | 1.43Å | 1.39Å | |
| C4 | N1 | sing | 1.48Å | 1.54Å | |
| N1 | C12 | sing | 1.38Å | 1.41Å | |
| C12 | C15 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.44Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.37Å | Aromatic |
| C17 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 112.0° | 111.7° |
| C9 | C8 | C7 | 114.7° | 108.1° |
| C8 | C9 | H17 | 108.8° | 109.1° |
| C8 | C9 | H18 | 108.8° | 109.0° |
| C9 | C8 | H15 | 108.1° | 109.7° |
| C9 | C8 | H16 | 108.1° | 109.7° |
| C9 | C10 | C5 | 109.8° | 113.9° |
| C9 | C10 | C11 | 119.9° | 113.0° |
| C10 | C9 | H17 | 108.9° | 109.0° |
| C10 | C9 | H18 | 108.8° | 109.0° |
| C9 | C10 | H3 | 108.1° | 109.3° |
| C8 | C7 | C6 | 115.9° | 108.4° |
| C8 | C7 | H14 | 107.8° | 109.6° |
| C8 | C7 | H13 | 107.8° | 109.7° |
| C7 | C8 | H15 | 108.2° | 109.8° |
| C7 | C8 | H16 | 108.2° | 109.8° |
| C5 | C10 | C11 | 102.5° | 102.5° |
| C10 | C5 | C6 | 114.6° | 111.0° |
| C10 | C5 | C4 | 101.9° | 101.7° |
| C5 | C10 | H3 | 107.9° | 109.2° |
| C10 | C5 | H2 | 109.3° | 112.2° |
| C10 | C11 | N1 | 103.7° | 104.0° |
| C11 | C10 | H3 | 108.1° | 108.6° |
| C10 | C11 | H19 | 110.9° | 110.6° |
| C10 | C11 | H20 | 110.9° | 110.5° |
| C3 | C2 | C1 | 108.5° | 109.5° |
| C3 | C2 | C4 | 114.7° | 109.5° |
| C3 | C2 | O1 | 106.1° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C7 | C6 | C5 | 118.0° | 111.0° |
| C7 | C6 | H11 | 107.3° | 109.2° |
| C7 | C6 | H12 | 107.3° | 109.1° |
| C6 | C7 | H14 | 107.8° | 109.7° |
| C6 | C7 | H13 | 107.8° | 109.7° |
| C6 | C5 | C4 | 111.9° | 106.5° |
| C5 | C6 | H11 | 107.3° | 109.2° |
| C5 | C6 | H12 | 107.3° | 109.1° |
| C6 | C5 | H2 | 109.6° | 112.1° |
| C5 | C4 | C2 | 115.2° | 110.1° |
| C5 | C4 | N1 | 106.2° | 106.9° |
| C5 | C4 | H1 | 104.0° | 109.9° |
| C4 | C5 | H2 | 109.3° | 112.9° |
| C11 | N1 | C4 | 106.1° | 108.6° |
| C11 | N1 | C12 | 119.7° | 111.0° |
| N1 | C11 | H19 | 110.9° | 110.5° |
| N1 | C11 | H20 | 110.9° | 110.5° |
| C1 | C2 | C4 | 110.0° | 109.5° |
| C1 | C2 | O1 | 113.3° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C4 | C2 | O1 | 104.2° | 109.4° |
| C2 | C4 | N1 | 121.7° | 110.0° |
| C2 | C4 | H1 | 103.6° | 110.0° |
| C2 | O1 | H10 | 109.5° | 114.0° |
| C4 | N1 | C12 | 114.2° | 111.0° |
| N1 | C4 | H1 | 104.0° | 109.9° |
| N1 | C12 | C15 | 123.9° | 120.8° |
| N1 | C12 | N2 | 116.4° | 120.8° |
| C15 | C12 | N2 | 119.7° | 118.4° |
| C12 | C15 | C16 | 144.6° | 135.1° |
| C12 | C15 | C14 | 114.0° | 118.7° |
| C12 | N2 | C13 | 119.7° | 121.0° |
| C15 | C16 | C17 | 111.0° | 106.8° |
| C16 | C15 | C14 | 101.4° | 106.2° |
| C15 | C16 | H22 | 124.5° | 126.6° |
| C16 | C17 | N4 | 109.1° | 109.8° |
| C16 | C17 | H23 | 125.4° | 125.1° |
| C17 | C16 | H22 | 124.4° | 126.6° |
| C15 | C14 | N4 | 111.7° | 107.2° |
| C15 | C14 | N3 | 125.3° | 118.5° |
| N2 | C13 | N3 | 126.5° | 122.8° |
| N2 | C13 | H21 | 116.8° | 118.6° |
| C17 | N4 | C14 | 106.7° | 110.0° |
| N4 | C17 | H23 | 125.4° | 125.1° |
| C17 | N4 | H24 | 126.6° | 125.0° |
| N4 | C14 | N3 | 123.0° | 134.3° |
| C14 | N4 | H24 | 126.7° | 124.9° |
| C14 | N3 | C13 | 114.8° | 120.7° |
| N3 | C13 | H21 | 116.8° | 118.6° |
| H9 | C3 | H7 | 109.4° | 109.5° |
| H9 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H11 | C6 | H12 | 109.5° | 109.2° |
| H17 | C9 | H18 | 109.5° | 108.9° |
| H5 | C1 | H4 | 109.4° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 110.6° |
| H14 | C7 | H13 | 109.5° | 109.6° |
| H15 | C8 | H16 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H17 | 120.4° | 120.6° |
| C8 | C9 | C10 | H18 | 120.4° | 120.6° |
| C9 | C8 | C7 | H15 | 120.8° | 119.6° |
| C9 | C8 | C7 | H16 | 120.7° | 119.7° |
| C8 | C9 | C10 | C5 | 58.7° | 51.4° |
| C8 | C9 | C10 | C11 | 59.5° | 65.1° |
| C9 | C8 | C7 | C6 | 37.3° | 64.1° |
| C8 | C9 | H17 | H18 | 118.8° | 118.9° |
| C8 | C9 | C10 | H3 | 176.1° | 173.8° |
| C9 | C8 | C7 | H14 | 158.3° | 55.7° |
| C9 | C8 | C7 | H13 | 83.6° | 176.1° |
| C9 | C8 | H15 | H16 | 117.6° | 120.6° |
| C10 | C9 | C8 | C7 | 53.7° | 58.9° |
| C9 | C10 | C5 | C11 | 128.5° | 122.4° |
| C9 | C10 | C5 | H3 | 117.6° | 122.5° |
| C9 | C10 | C11 | H3 | 124.4° | 121.4° |
| C9 | C10 | C5 | C6 | 49.4° | 47.7° |
| C9 | C10 | C5 | C4 | 170.4° | 160.6° |
| C9 | C10 | C11 | N1 | 164.8° | 161.5° |
| C10 | C9 | H17 | H18 | 118.8° | 118.9° |
| C9 | C10 | C11 | H19 | 76.2° | 79.9° |
| C9 | C10 | C11 | H20 | 45.7° | 43.0° |
| C9 | C10 | C5 | H2 | 74.0° | 78.5° |
| C10 | C9 | C8 | H15 | 67.1° | 60.8° |
| C10 | C9 | C8 | H16 | 174.4° | 178.6° |
| C8 | C7 | C6 | H14 | 120.9° | 119.7° |
| C8 | C7 | C6 | H13 | 120.9° | 119.8° |
| C8 | C7 | C6 | C5 | 28.5° | 62.3° |
| C8 | C7 | C6 | H11 | 92.7° | 177.2° |
| C8 | C7 | C6 | H12 | 149.7° | 58.0° |
| C7 | C8 | C9 | H17 | 66.7° | 179.5° |
| C7 | C8 | C9 | H18 | 174.0° | 61.7° |
| C8 | C7 | H14 | H13 | 117.0° | 120.5° |
| C7 | C8 | H15 | H16 | 117.7° | 120.7° |
| C5 | C10 | C11 | H3 | 113.8° | 115.5° |
| C10 | C5 | C6 | C7 | 35.1° | 53.1° |
| C10 | C5 | C6 | C4 | 115.3° | 109.9° |
| C10 | C5 | C6 | H2 | 123.3° | 126.3° |
| C10 | C5 | C4 | H2 | 115.6° | 120.4° |
| C5 | C10 | C11 | N1 | 43.0° | 38.5° |
| C10 | C5 | C4 | C2 | 112.3° | 94.6° |
| C10 | C5 | C4 | N1 | 25.6° | 24.8° |
| C10 | C5 | C6 | H11 | 86.1° | 173.5° |
| C10 | C5 | C6 | H12 | 156.4° | 67.3° |
| C5 | C10 | C9 | H17 | 61.7° | 172.0° |
| C5 | C10 | C9 | H18 | 179.1° | 69.2° |
| C5 | C10 | C11 | H19 | 162.0° | 157.1° |
| C5 | C10 | C11 | H20 | 76.1° | 80.1° |
| C10 | C5 | C4 | H1 | 135.0° | 144.1° |
| C11 | C10 | C5 | C6 | 79.1° | 74.8° |
| C11 | C10 | C5 | C4 | 41.9° | 38.2° |
| C10 | C11 | N1 | H19 | 119.1° | 118.7° |
| C10 | C11 | N1 | H20 | 119.1° | 118.6° |
| C10 | C11 | N1 | C4 | 26.6° | 23.3° |
| C10 | C11 | N1 | C12 | 157.6° | 145.6° |
| C11 | C10 | C9 | H17 | 179.8° | 55.5° |
| C11 | C10 | C9 | H18 | 60.9° | 174.3° |
| C10 | C11 | H19 | H20 | 122.6° | 122.8° |
| C11 | C10 | C5 | H2 | 157.5° | 159.0° |
| C3 | C2 | C4 | C5 | 10.8° | 179.0° |
| C3 | C2 | C1 | C4 | 126.3° | 120.0° |
| C3 | C2 | C1 | O1 | 117.6° | 120.0° |
| C3 | C2 | C4 | O1 | 115.6° | 120.0° |
| C3 | C2 | C4 | N1 | 120.0° | 61.4° |
| C2 | C3 | H9 | H7 | 120.0° | 120.0° |
| C2 | C3 | H9 | H8 | 120.0° | 120.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C3 | C2 | C1 | H5 | 180.0° | 60.0° |
| C3 | C2 | C1 | H4 | 60.0° | 180.0° |
| C3 | C2 | C1 | H6 | 60.0° | 60.0° |
| C3 | C2 | C4 | H1 | 123.7° | 59.8° |
| C3 | C2 | O1 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | H11 | 121.2° | 120.4° |
| C7 | C6 | C5 | H12 | 121.2° | 120.3° |
| C7 | C6 | C5 | C4 | 150.5° | 163.0° |
| C7 | C6 | H11 | H12 | 116.2° | 119.2° |
| C7 | C6 | C5 | H2 | 88.2° | 73.2° |
| C6 | C7 | H14 | H13 | 117.1° | 120.5° |
| C6 | C7 | C8 | H15 | 83.4° | 55.6° |
| C6 | C7 | C8 | H16 | 158.1° | 176.2° |
| C6 | C5 | C4 | H2 | 121.5° | 123.3° |
| C6 | C5 | C4 | C2 | 124.8° | 149.1° |
| C6 | C5 | C4 | N1 | 97.3° | 91.5° |
| C5 | C6 | H11 | H12 | 116.1° | 119.2° |
| C6 | C5 | C10 | H3 | 167.0° | 170.1° |
| C6 | C5 | C4 | H1 | 12.1° | 27.8° |
| C5 | C6 | C7 | H14 | 149.4° | 57.4° |
| C5 | C6 | C7 | H13 | 92.5° | 177.9° |
| C5 | C4 | N1 | C11 | 0.3° | 1.1° |
| C5 | C4 | C2 | C1 | 133.5° | 61.0° |
| C5 | C4 | C2 | N1 | 130.8° | 117.6° |
| C5 | C4 | C2 | H1 | 112.9° | 121.2° |
| C5 | C4 | C2 | O1 | 104.8° | 59.0° |
| C5 | C4 | N1 | H1 | 109.4° | 119.3° |
| C5 | C4 | N1 | C12 | 134.4° | 121.2° |
| C4 | C5 | C6 | H11 | 29.2° | 76.6° |
| C4 | C5 | C6 | H12 | 88.3° | 42.6° |
| C4 | C5 | C10 | H3 | 72.0° | 76.9° |
| C11 | N1 | C4 | C2 | 134.9° | 118.4° |
| C11 | N1 | C4 | C12 | 134.0° | 122.3° |
| C11 | N1 | C12 | C15 | 14.8° | 59.9° |
| C11 | N1 | C12 | N2 | 163.6° | 120.1° |
| N1 | C11 | C10 | H3 | 70.8° | 77.0° |
| N1 | C11 | H19 | H20 | 122.7° | 122.6° |
| C11 | N1 | C4 | H1 | 109.1° | 120.4° |
| C1 | C2 | C4 | O1 | 121.7° | 120.0° |
| C1 | C2 | C4 | N1 | 2.7° | 178.6° |
| C1 | C2 | C3 | H9 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H8 | 60.0° | 60.0° |
| C2 | C1 | H5 | H4 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 119.9° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C1 | C2 | C4 | H1 | 113.6° | 60.2° |
| C1 | C2 | O1 | H10 | 61.0° | 60.0° |
| C2 | C4 | N1 | H1 | 116.1° | 121.2° |
| C2 | C4 | N1 | C12 | 91.1° | 119.3° |
| C4 | C2 | C3 | H9 | 56.5° | 180.0° |
| C4 | C2 | C3 | H7 | 63.5° | 60.0° |
| C4 | C2 | C3 | H8 | 176.5° | 60.0° |
| C4 | C2 | C1 | H5 | 53.7° | 60.0° |
| C4 | C2 | C1 | H4 | 173.7° | 60.0° |
| C4 | C2 | C1 | H6 | 66.3° | 180.0° |
| C2 | C4 | C5 | H2 | 3.3° | 25.7° |
| C4 | C2 | O1 | H10 | 58.5° | 60.0° |
| O1 | C2 | C4 | N1 | 124.4° | 58.6° |
| O1 | C2 | C3 | H9 | 57.9° | 60.0° |
| O1 | C2 | C3 | H7 | 177.9° | 60.0° |
| O1 | C2 | C3 | H8 | 62.1° | 180.0° |
| O1 | C2 | C1 | H5 | 62.4° | 180.0° |
| O1 | C2 | C1 | H4 | 57.6° | 60.0° |
| O1 | C2 | C1 | H6 | 177.6° | 60.0° |
| O1 | C2 | C4 | H1 | 8.1° | 179.8° |
| C4 | N1 | C12 | C15 | 142.1° | 179.2° |
| C4 | N1 | C12 | N2 | 36.2° | 0.7° |
| C4 | N1 | C11 | H19 | 145.7° | 142.0° |
| C4 | N1 | C11 | H20 | 92.5° | 95.3° |
| N1 | C4 | C5 | H2 | 141.2° | 145.2° |
| N1 | C12 | C15 | N2 | 178.3° | 180.0° |
| N1 | C12 | C15 | C16 | 1.6° | 0.1° |
| N1 | C12 | C15 | C14 | 178.6° | 180.0° |
| N1 | C12 | N2 | C13 | 178.8° | 180.0° |
| C12 | N1 | C11 | H19 | 83.3° | 95.7° |
| C12 | N1 | C11 | H20 | 38.5° | 27.0° |
| C12 | N1 | C4 | H1 | 25.0° | 1.9° |
| C12 | C15 | C16 | C14 | 179.9° | 179.9° |
| C12 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C12 | N2 | C13 | 0.3° | 0.0° |
| C12 | C15 | C14 | N4 | 179.9° | 180.0° |
| C12 | C15 | C14 | N3 | 0.1° | 0.0° |
| C12 | C15 | C16 | H22 | 0.1° | 0.0° |
| N2 | C12 | C15 | C16 | 179.9° | 180.0° |
| N2 | C12 | C15 | C14 | 0.2° | 0.0° |
| C12 | N2 | C13 | N3 | 0.2° | 0.0° |
| C12 | N2 | C13 | H21 | 179.8° | 180.0° |
| C15 | C16 | C17 | H22 | 180.0° | 180.0° |
| C15 | C16 | C17 | N4 | 0.1° | 0.1° |
| C16 | C15 | C14 | N4 | 0.1° | 0.0° |
| C16 | C15 | C14 | N3 | 180.0° | 180.0° |
| C15 | C16 | C17 | H23 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C16 | C17 | N4 | H23 | 180.0° | 180.0° |
| C16 | C17 | N4 | C14 | 0.2° | 0.1° |
| C16 | C17 | N4 | H24 | 179.9° | 180.0° |
| C15 | C14 | N4 | C17 | 0.2° | 0.0° |
| C15 | C14 | N4 | N3 | 179.9° | 180.0° |
| C15 | C14 | N3 | C13 | 0.0° | 0.0° |
| C14 | C15 | C16 | H22 | 179.9° | 179.9° |
| C15 | C14 | N4 | H24 | 179.8° | 180.0° |
| N2 | C13 | N3 | C14 | 0.1° | 0.0° |
| N2 | C13 | N3 | H21 | 180.0° | 180.0° |
| C17 | N4 | C14 | H24 | 180.0° | 180.0° |
| C17 | N4 | C14 | N3 | 179.9° | 180.0° |
| N4 | C17 | C16 | H22 | 180.0° | 179.9° |
| N4 | C14 | N3 | C13 | 179.8° | 180.0° |
| C14 | N4 | C17 | H23 | 179.8° | 180.0° |
| C14 | N3 | C13 | H21 | 180.0° | 180.0° |
| N3 | C14 | N4 | H24 | 0.1° | 0.0° |
| H9 | C3 | H7 | H8 | 120.0° | 120.0° |
| H11 | C6 | C5 | H2 | 150.6° | 47.2° |
| H11 | C6 | C7 | H14 | 28.2° | 63.0° |
| H11 | C6 | C7 | H13 | 146.3° | 57.5° |
| H12 | C6 | C5 | H2 | 33.1° | 166.5° |
| H12 | C6 | C7 | H14 | 89.4° | 177.7° |
| H12 | C6 | C7 | H13 | 28.8° | 61.8° |
| H17 | C9 | C10 | H3 | 55.8° | 65.6° |
| H17 | C9 | C8 | H15 | 172.5° | 59.8° |
| H17 | C9 | C8 | H16 | 54.0° | 60.8° |
| H18 | C9 | C10 | H3 | 63.5° | 53.2° |
| H18 | C9 | C8 | H15 | 53.3° | 178.7° |
| H18 | C9 | C8 | H16 | 65.2° | 58.1° |
| H23 | C17 | C16 | H22 | 0.1° | 0.1° |
| H23 | C17 | N4 | H24 | 0.1° | 0.0° |
| H5 | C1 | H4 | H6 | 120.0° | 120.1° |
| H3 | C10 | C11 | H19 | 48.3° | 41.6° |
| H3 | C10 | C11 | H20 | 170.1° | 164.4° |
| H3 | C10 | C5 | H2 | 43.6° | 43.9° |
| H1 | C4 | C5 | H2 | 109.4° | 95.5° |
| H14 | C7 | C8 | H15 | 37.5° | 175.3° |
| H14 | C7 | C8 | H16 | 81.0° | 64.0° |
| H13 | C7 | C8 | H15 | 155.6° | 64.2° |
| H13 | C7 | C8 | H16 | 37.1° | 56.4° |
