A1BA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C7 | C6 | sing | 1.53Å | 1.56Å | |
| C10 | C5 | sing | 1.54Å | 1.55Å | |
| C10 | C11 | sing | 1.54Å | 1.59Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.55Å | 1.58Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C11 | N1 | sing | 1.48Å | 1.52Å | |
| C4 | C2 | sing | 1.53Å | 1.61Å | |
| C4 | N1 | sing | 1.48Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | O1 | sing | 1.43Å | 1.41Å | |
| N1 | C12 | sing | 1.38Å | 1.47Å | |
| C12 | C15 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.47Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.38Å | Aromatic |
| C17 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C14 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C13 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 117.3° | 108.1° |
| C8 | C9 | C10 | 115.6° | 111.8° |
| C9 | C8 | H16 | 107.5° | 109.8° |
| C9 | C8 | H15 | 107.5° | 109.7° |
| C8 | C9 | H17 | 107.9° | 109.0° |
| C8 | C9 | H18 | 107.9° | 109.0° |
| C8 | C7 | C6 | 115.5° | 108.4° |
| C8 | C7 | H14 | 108.0° | 109.7° |
| C8 | C7 | H13 | 108.0° | 109.7° |
| C7 | C8 | H16 | 107.5° | 109.7° |
| C7 | C8 | H15 | 107.5° | 109.7° |
| C9 | C10 | C5 | 114.8° | 113.9° |
| C9 | C10 | C11 | 119.3° | 113.0° |
| C9 | C10 | H3 | 106.5° | 108.8° |
| C10 | C9 | H17 | 107.9° | 109.0° |
| C10 | C9 | H18 | 107.9° | 109.0° |
| C7 | C6 | C5 | 113.5° | 111.0° |
| C7 | C6 | H12 | 108.5° | 109.2° |
| C7 | C6 | H11 | 108.5° | 109.1° |
| C6 | C7 | H14 | 107.9° | 109.6° |
| C6 | C7 | H13 | 108.0° | 109.7° |
| C5 | C10 | C11 | 103.0° | 102.5° |
| C10 | C5 | C6 | 113.5° | 111.0° |
| C10 | C5 | C4 | 96.2° | 101.7° |
| C10 | C5 | H2 | 109.0° | 112.6° |
| C5 | C10 | H3 | 106.4° | 109.2° |
| C10 | C11 | N1 | 105.8° | 104.0° |
| C11 | C10 | H3 | 105.9° | 109.2° |
| C10 | C11 | H20 | 110.4° | 110.5° |
| C10 | C11 | H19 | 110.4° | 110.5° |
| C6 | C5 | C4 | 119.3° | 106.5° |
| C6 | C5 | H2 | 109.2° | 112.1° |
| C5 | C6 | H12 | 108.5° | 109.2° |
| C5 | C6 | H11 | 108.4° | 109.1° |
| C5 | C4 | C2 | 118.4° | 109.9° |
| C5 | C4 | N1 | 104.0° | 107.0° |
| C5 | C4 | H1 | 103.3° | 110.1° |
| C4 | C5 | H2 | 108.7° | 112.3° |
| C3 | C2 | C4 | 110.0° | 109.5° |
| C3 | C2 | C1 | 109.7° | 109.5° |
| C3 | C2 | O1 | 106.3° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H9 | 109.4° | 109.4° |
| C11 | N1 | C4 | 103.9° | 108.5° |
| C11 | N1 | C12 | 126.6° | 111.0° |
| N1 | C11 | H20 | 110.4° | 110.6° |
| N1 | C11 | H19 | 110.4° | 110.5° |
| C2 | C4 | N1 | 121.8° | 109.9° |
| C4 | C2 | C1 | 116.5° | 109.5° |
| C4 | C2 | O1 | 102.9° | 109.5° |
| C2 | C4 | H1 | 103.1° | 109.9° |
| C4 | N1 | C12 | 129.1° | 111.0° |
| N1 | C4 | H1 | 103.8° | 110.0° |
| C1 | C2 | O1 | 110.7° | 109.4° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.4° | 109.5° |
| C2 | O1 | H10 | 109.5° | 114.0° |
| N1 | C12 | C15 | 122.9° | 120.9° |
| N1 | C12 | N2 | 121.9° | 120.8° |
| C15 | C12 | N2 | 115.2° | 118.3° |
| C12 | C15 | C16 | 135.5° | 135.1° |
| C12 | C15 | C14 | 119.0° | 118.7° |
| C12 | N2 | C13 | 120.6° | 121.0° |
| C15 | C16 | C17 | 107.0° | 106.8° |
| C16 | C15 | C14 | 105.5° | 106.2° |
| C15 | C16 | H22 | 126.5° | 126.6° |
| C16 | C17 | N4 | 107.2° | 109.8° |
| C17 | C16 | H22 | 126.5° | 126.6° |
| C16 | C17 | H23 | 126.4° | 125.1° |
| C15 | C14 | N4 | 108.2° | 107.2° |
| C15 | C14 | N3 | 124.0° | 118.5° |
| N2 | C13 | N3 | 128.2° | 122.8° |
| N2 | C13 | H21 | 115.9° | 118.6° |
| C17 | N4 | C14 | 112.2° | 110.0° |
| N4 | C17 | H23 | 126.4° | 125.1° |
| C17 | N4 | H24 | 123.9° | 124.9° |
| N4 | C14 | N3 | 127.8° | 134.3° |
| C14 | N4 | H24 | 123.9° | 125.0° |
| C14 | N3 | C13 | 113.0° | 120.7° |
| N3 | C13 | H21 | 115.9° | 118.6° |
| H4 | C1 | H6 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H6 | C1 | H5 | 109.5° | 109.5° |
| H8 | C3 | H7 | 109.4° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H7 | C3 | H9 | 109.5° | 109.6° |
| H12 | C6 | H11 | 109.5° | 109.2° |
| H14 | C7 | H13 | 109.4° | 109.7° |
| H16 | C8 | H15 | 109.5° | 109.8° |
| H20 | C11 | H19 | 109.5° | 110.5° |
| H17 | C9 | H18 | 109.5° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H16 | 121.1° | 119.7° |
| C9 | C8 | C7 | H15 | 121.1° | 119.6° |
| C8 | C9 | C10 | H17 | 120.9° | 120.6° |
| C8 | C9 | C10 | H18 | 120.9° | 120.6° |
| C9 | C8 | C7 | C6 | 33.5° | 64.1° |
| C8 | C9 | C10 | C5 | 40.5° | 51.3° |
| C8 | C9 | C10 | C11 | 82.4° | 65.1° |
| C9 | C8 | C7 | H14 | 87.4° | 176.2° |
| C9 | C8 | C7 | H13 | 154.4° | 55.7° |
| C9 | C8 | H16 | H15 | 116.4° | 120.7° |
| C8 | C9 | C10 | H3 | 157.9° | 173.5° |
| C8 | C9 | H17 | H18 | 117.2° | 118.9° |
| C7 | C8 | C9 | C10 | 32.3° | 58.9° |
| C8 | C7 | C6 | H14 | 120.9° | 119.7° |
| C8 | C7 | C6 | H13 | 120.9° | 119.8° |
| C8 | C7 | C6 | C5 | 42.7° | 62.3° |
| C8 | C7 | C6 | H12 | 163.3° | 58.0° |
| C8 | C7 | C6 | H11 | 77.9° | 177.3° |
| C8 | C7 | H14 | H13 | 117.3° | 120.5° |
| C7 | C8 | H16 | H15 | 116.5° | 120.7° |
| C7 | C8 | C9 | H17 | 153.2° | 179.5° |
| C7 | C8 | C9 | H18 | 88.6° | 61.7° |
| C9 | C10 | C5 | C11 | 131.3° | 122.4° |
| C9 | C10 | C5 | H3 | 117.5° | 121.9° |
| C9 | C10 | C11 | H3 | 119.9° | 121.3° |
| C9 | C10 | C5 | C6 | 50.6° | 47.6° |
| C9 | C10 | C5 | C4 | 176.3° | 160.5° |
| C9 | C10 | C11 | N1 | 154.0° | 161.5° |
| C9 | C10 | C5 | H2 | 71.4° | 79.0° |
| C10 | C9 | C8 | H16 | 153.4° | 60.7° |
| C10 | C9 | C8 | H15 | 88.8° | 178.6° |
| C9 | C10 | C11 | H20 | 34.5° | 42.8° |
| C9 | C10 | C11 | H19 | 86.6° | 79.9° |
| C10 | C9 | H17 | H18 | 117.2° | 118.9° |
| C7 | C6 | C5 | C10 | 51.2° | 53.1° |
| C7 | C6 | C5 | H12 | 120.6° | 120.4° |
| C7 | C6 | C5 | H11 | 120.6° | 120.3° |
| C7 | C6 | C5 | C4 | 163.5° | 162.9° |
| C7 | C6 | C5 | H2 | 70.6° | 73.9° |
| C7 | C6 | H12 | H11 | 118.2° | 119.2° |
| C6 | C7 | H14 | H13 | 117.3° | 120.5° |
| C6 | C7 | C8 | H16 | 154.6° | 55.6° |
| C6 | C7 | C8 | H15 | 87.7° | 176.3° |
| C5 | C10 | C11 | H3 | 111.5° | 115.8° |
| C10 | C5 | C6 | C4 | 112.3° | 109.9° |
| C10 | C5 | C6 | H2 | 121.9° | 126.9° |
| C10 | C5 | C4 | H2 | 112.5° | 120.7° |
| C5 | C10 | C11 | N1 | 25.4° | 38.5° |
| C10 | C5 | C4 | C2 | 170.2° | 144.1° |
| C10 | C5 | C4 | N1 | 51.0° | 24.8° |
| C10 | C5 | C4 | H1 | 57.2° | 94.7° |
| C10 | C5 | C6 | H12 | 171.8° | 67.3° |
| C10 | C5 | C6 | H11 | 69.4° | 173.4° |
| C5 | C10 | C11 | H20 | 94.0° | 80.2° |
| C5 | C10 | C11 | H19 | 144.8° | 157.1° |
| C5 | C10 | C9 | H17 | 161.4° | 171.9° |
| C5 | C10 | C9 | H18 | 80.4° | 69.2° |
| C11 | C10 | C5 | C6 | 80.7° | 74.8° |
| C11 | C10 | C5 | C4 | 45.0° | 38.2° |
| C10 | C11 | N1 | H20 | 119.4° | 118.7° |
| C10 | C11 | N1 | H19 | 119.4° | 118.6° |
| C10 | C11 | N1 | C4 | 6.8° | 23.3° |
| C10 | C11 | N1 | C12 | 166.5° | 145.6° |
| C11 | C10 | C5 | H2 | 157.3° | 158.6° |
| C10 | C11 | H20 | H19 | 121.7° | 122.6° |
| C11 | C10 | C9 | H17 | 38.4° | 55.5° |
| C11 | C10 | C9 | H18 | 156.6° | 174.4° |
| C6 | C5 | C4 | H2 | 126.1° | 123.0° |
| C6 | C5 | C4 | C2 | 68.4° | 27.8° |
| C6 | C5 | C4 | N1 | 70.4° | 91.5° |
| C6 | C5 | C4 | H1 | 178.6° | 149.0° |
| C5 | C6 | H12 | H11 | 118.1° | 119.3° |
| C5 | C6 | C7 | H14 | 78.2° | 177.9° |
| C5 | C6 | C7 | H13 | 163.6° | 57.4° |
| C6 | C5 | C10 | H3 | 168.1° | 169.5° |
| C5 | C4 | C2 | C3 | 61.3° | 172.9° |
| C5 | C4 | N1 | C11 | 36.4° | 1.1° |
| C5 | C4 | C2 | N1 | 131.2° | 117.5° |
| C5 | C4 | C2 | H1 | 113.2° | 121.3° |
| C5 | C4 | N1 | H1 | 107.8° | 119.5° |
| C5 | C4 | C2 | C1 | 64.4° | 52.8° |
| C5 | C4 | C2 | O1 | 174.2° | 67.1° |
| C5 | C4 | N1 | C12 | 136.6° | 121.2° |
| C4 | C5 | C6 | H12 | 75.9° | 42.6° |
| C4 | C5 | C6 | H11 | 42.9° | 76.7° |
| C4 | C5 | C10 | H3 | 66.2° | 77.6° |
| C3 | C2 | C4 | C1 | 125.7° | 120.1° |
| C3 | C2 | C4 | O1 | 112.9° | 120.0° |
| C3 | C2 | C4 | N1 | 167.5° | 69.6° |
| C3 | C2 | C1 | O1 | 117.0° | 120.0° |
| C3 | C2 | O1 | H10 | 180.0° | 60.0° |
| C3 | C2 | C1 | H4 | 180.0° | 92.8° |
| C3 | C2 | C1 | H6 | 60.0° | 27.2° |
| C3 | C2 | C1 | H5 | 60.0° | 147.2° |
| C2 | C3 | H8 | H7 | 120.0° | 120.0° |
| C2 | C3 | H8 | H9 | 120.0° | 119.9° |
| C2 | C3 | H7 | H9 | 120.0° | 120.0° |
| C3 | C2 | C4 | H1 | 51.9° | 51.6° |
| C11 | N1 | C4 | C2 | 173.4° | 120.4° |
| C11 | N1 | C4 | C12 | 173.0° | 122.3° |
| C11 | N1 | C12 | C15 | 4.0° | 138.8° |
| C11 | N1 | C12 | N2 | 175.2° | 40.8° |
| C11 | N1 | C4 | H1 | 71.4° | 118.5° |
| N1 | C11 | C10 | H3 | 86.1° | 77.2° |
| N1 | C11 | H20 | H19 | 121.7° | 122.7° |
| C2 | C4 | N1 | H1 | 115.2° | 121.1° |
| C4 | C2 | C1 | O1 | 117.1° | 120.0° |
| C2 | C4 | N1 | C12 | 0.4° | 1.9° |
| C4 | C2 | O1 | H10 | 64.4° | 180.0° |
| C4 | C2 | C1 | H4 | 54.1° | 147.2° |
| C4 | C2 | C1 | H6 | 174.2° | 92.8° |
| C4 | C2 | C1 | H5 | 65.8° | 27.2° |
| C4 | C2 | C3 | H8 | 180.0° | 139.8° |
| C4 | C2 | C3 | H7 | 60.0° | 19.8° |
| C4 | C2 | C3 | H9 | 60.0° | 100.3° |
| C2 | C4 | C5 | H2 | 57.7° | 95.2° |
| N1 | C4 | C2 | C1 | 66.8° | 170.3° |
| N1 | C4 | C2 | O1 | 54.5° | 50.4° |
| C4 | N1 | C12 | C15 | 175.5° | 100.4° |
| C4 | N1 | C12 | N2 | 3.7° | 80.0° |
| N1 | C4 | C5 | H2 | 163.5° | 145.4° |
| C4 | N1 | C11 | H20 | 126.2° | 95.4° |
| C4 | N1 | C11 | H19 | 112.6° | 141.9° |
| C1 | C2 | O1 | H10 | 60.9° | 60.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H6 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | H8 | 50.5° | 100.2° |
| C1 | C2 | C3 | H7 | 170.5° | 139.8° |
| C1 | C2 | C3 | H9 | 69.5° | 19.8° |
| C1 | C2 | C4 | H1 | 177.6° | 68.4° |
| O1 | C2 | C1 | H4 | 63.0° | 27.2° |
| O1 | C2 | C1 | H6 | 57.0° | 147.2° |
| O1 | C2 | C1 | H5 | 177.0° | 92.8° |
| O1 | C2 | C3 | H8 | 69.3° | 19.8° |
| O1 | C2 | C3 | H7 | 50.7° | 100.2° |
| O1 | C2 | C3 | H9 | 170.7° | 139.8° |
| O1 | C2 | C4 | H1 | 61.0° | 171.6° |
| N1 | C12 | C15 | N2 | 179.2° | 179.7° |
| N1 | C12 | C15 | C16 | 0.8° | 0.3° |
| N1 | C12 | C15 | C14 | 179.7° | 179.8° |
| N1 | C12 | N2 | C13 | 179.8° | 179.7° |
| C12 | N1 | C4 | H1 | 115.6° | 119.3° |
| C12 | N1 | C11 | H20 | 47.1° | 26.9° |
| C12 | N1 | C11 | H19 | 74.1° | 95.8° |
| C12 | C15 | C16 | C14 | 179.0° | 179.9° |
| C12 | C15 | C16 | C17 | 179.3° | 179.9° |
| C15 | C12 | N2 | C13 | 1.0° | 0.1° |
| C12 | C15 | C14 | N4 | 179.3° | 180.0° |
| C12 | C15 | C14 | N3 | 0.8° | 0.1° |
| C12 | C15 | C16 | H22 | 0.7° | 0.0° |
| N2 | C12 | C15 | C16 | 179.9° | 180.0° |
| N2 | C12 | C15 | C14 | 1.0° | 0.1° |
| C12 | N2 | C13 | N3 | 0.7° | 0.0° |
| C12 | N2 | C13 | H21 | 179.3° | 179.9° |
| C15 | C16 | C17 | H22 | 180.0° | 179.9° |
| C15 | C16 | C17 | N4 | 0.3° | 0.1° |
| C16 | C15 | C14 | N4 | 0.2° | 0.0° |
| C16 | C15 | C14 | N3 | 180.0° | 180.0° |
| C15 | C16 | C17 | H23 | 179.7° | 179.9° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C17 | N4 | H23 | 180.0° | 179.9° |
| C16 | C17 | N4 | C14 | 0.2° | 0.1° |
| C16 | C17 | N4 | H24 | 179.8° | 180.0° |
| C15 | C14 | N4 | C17 | 0.0° | 0.1° |
| C15 | C14 | N4 | N3 | 179.8° | 179.9° |
| C15 | C14 | N3 | C13 | 0.4° | 0.0° |
| C14 | C15 | C16 | H22 | 179.7° | 179.9° |
| C15 | C14 | N4 | H24 | 180.0° | 180.0° |
| N2 | C13 | N3 | C14 | 0.3° | 0.0° |
| N2 | C13 | N3 | H21 | 180.0° | 180.0° |
| C17 | N4 | C14 | H24 | 180.0° | 179.9° |
| C17 | N4 | C14 | N3 | 179.8° | 180.0° |
| N4 | C17 | C16 | H22 | 179.7° | 180.0° |
| N4 | C14 | N3 | C13 | 179.8° | 179.9° |
| C14 | N4 | C17 | H23 | 179.8° | 179.9° |
| C14 | N3 | C13 | H21 | 179.6° | 180.0° |
| N3 | C14 | N4 | H24 | 0.2° | 0.1° |
| H4 | C1 | H6 | H5 | 120.0° | 120.0° |
| H8 | C3 | H7 | H9 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 55.3° | 26.0° |
| H2 | C5 | C6 | H12 | 50.0° | 165.7° |
| H2 | C5 | C6 | H11 | 168.8° | 46.4° |
| H2 | C5 | C10 | H3 | 46.1° | 42.9° |
| H12 | C6 | C7 | H14 | 42.4° | 61.7° |
| H12 | C6 | C7 | H13 | 75.8° | 177.8° |
| H11 | C6 | C7 | H14 | 161.2° | 57.6° |
| H11 | C6 | C7 | H13 | 43.0° | 62.9° |
| H14 | C7 | C8 | H16 | 33.7° | 64.1° |
| H14 | C7 | C8 | H15 | 151.5° | 56.6° |
| H13 | C7 | C8 | H16 | 84.5° | 175.3° |
| H13 | C7 | C8 | H15 | 33.2° | 64.0° |
| H16 | C8 | C9 | H17 | 85.7° | 59.8° |
| H16 | C8 | C9 | H18 | 32.5° | 178.7° |
| H15 | C8 | C9 | H17 | 32.0° | 60.9° |
| H15 | C8 | C9 | H18 | 150.2° | 58.0° |
| H3 | C10 | C11 | H20 | 154.5° | 164.1° |
| H3 | C10 | C11 | H19 | 33.3° | 41.4° |
| H3 | C10 | C9 | H17 | 81.2° | 66.0° |
| H3 | C10 | C9 | H18 | 37.0° | 52.9° |
| H22 | C16 | C17 | H23 | 0.3° | 0.2° |
| H23 | C17 | N4 | H24 | 0.2° | 0.1° |
