A1BA5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.54Å | 1.52Å | |
| C6 | C7 | sing | 1.54Å | 1.53Å | |
| C5 | C4 | sing | 1.54Å | 1.54Å | |
| C4 | C7 | sing | 1.55Å | 1.52Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C15 | sing | 1.53Å | 1.54Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | C9 | sing | 1.38Å | 1.41Å | |
| C9 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.45Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.37Å | Aromatic |
| N4 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | C13 | doub | 1.41Å | 1.42Å | Aromatic |
| C12 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 89.2° | 87.3° |
| C6 | C5 | C4 | 89.8° | 87.3° |
| C5 | C6 | H10 | 114.3° | 113.6° |
| C5 | C6 | H11 | 114.3° | 113.6° |
| C6 | C5 | H8 | 114.1° | 113.6° |
| C6 | C5 | H9 | 114.1° | 113.6° |
| C6 | C7 | C4 | 90.3° | 86.8° |
| C6 | C7 | C8 | 121.6° | 113.1° |
| C7 | C6 | H10 | 114.3° | 113.6° |
| C7 | C6 | H11 | 114.3° | 113.6° |
| C6 | C7 | H3 | 111.8° | 116.4° |
| C5 | C4 | C7 | 89.3° | 87.0° |
| C5 | C4 | C3 | 124.4° | 113.8° |
| C5 | C4 | H2 | 111.3° | 116.5° |
| C4 | C5 | H8 | 114.1° | 113.6° |
| C4 | C5 | H9 | 114.1° | 113.6° |
| C7 | C4 | C3 | 106.1° | 104.6° |
| C4 | C7 | C8 | 106.8° | 103.7° |
| C7 | C4 | H2 | 111.6° | 116.4° |
| C4 | C7 | H3 | 112.0° | 117.1° |
| C4 | C3 | C2 | 118.0° | 109.8° |
| C4 | C3 | N1 | 106.8° | 107.9° |
| C4 | C3 | H1 | 103.0° | 109.8° |
| C3 | C4 | H2 | 111.4° | 114.8° |
| C7 | C8 | N1 | 107.9° | 106.7° |
| C8 | C7 | H3 | 111.9° | 115.7° |
| C7 | C8 | H13 | 109.9° | 110.0° |
| C7 | C8 | H12 | 109.9° | 110.0° |
| C1 | C2 | C3 | 111.5° | 109.4° |
| C1 | C2 | C15 | 108.4° | 109.5° |
| C1 | C2 | O1 | 106.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C3 | N1 | 120.1° | 109.8° |
| C3 | C2 | C15 | 109.8° | 109.5° |
| C3 | C2 | O1 | 115.2° | 109.4° |
| C2 | C3 | H1 | 102.7° | 109.8° |
| C3 | N1 | C8 | 109.4° | 109.2° |
| C3 | N1 | C9 | 126.7° | 111.0° |
| N1 | C3 | H1 | 103.6° | 109.8° |
| C8 | N1 | C9 | 116.9° | 111.0° |
| N1 | C8 | H13 | 109.8° | 110.1° |
| N1 | C8 | H12 | 109.9° | 110.0° |
| C15 | C2 | O1 | 105.1° | 109.5° |
| C2 | C15 | H20 | 109.5° | 109.5° |
| C2 | C15 | H19 | 109.5° | 109.5° |
| C2 | C15 | H18 | 109.5° | 109.5° |
| C2 | O1 | H7 | 109.5° | 114.0° |
| N1 | C9 | N4 | 118.6° | 120.8° |
| N1 | C9 | C10 | 123.0° | 120.9° |
| N4 | C9 | C10 | 118.4° | 118.3° |
| C9 | N4 | C14 | 119.9° | 121.0° |
| C9 | C10 | C11 | 139.0° | 135.1° |
| C9 | C10 | C13 | 115.0° | 118.7° |
| C10 | C11 | C12 | 107.8° | 106.8° |
| C11 | C10 | C13 | 106.0° | 106.2° |
| C10 | C11 | H14 | 126.1° | 126.6° |
| C11 | C12 | N2 | 108.5° | 109.8° |
| C11 | C12 | H15 | 125.7° | 125.1° |
| C12 | C11 | H14 | 126.1° | 126.6° |
| N4 | C14 | N3 | 127.9° | 122.7° |
| N4 | C14 | H17 | 116.1° | 118.6° |
| C10 | C13 | N3 | 126.2° | 118.5° |
| C10 | C13 | N2 | 107.7° | 107.2° |
| C12 | N2 | C13 | 109.9° | 110.0° |
| C12 | N2 | H16 | 125.0° | 125.0° |
| N2 | C12 | H15 | 125.8° | 125.1° |
| C14 | N3 | C13 | 112.7° | 120.7° |
| N3 | C14 | H17 | 116.1° | 118.6° |
| N3 | C13 | N2 | 126.1° | 134.3° |
| C13 | N2 | H16 | 125.0° | 125.0° |
| H10 | C6 | H11 | 109.5° | 112.9° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H20 | C15 | H19 | 109.5° | 109.4° |
| H20 | C15 | H18 | 109.5° | 109.5° |
| H19 | C15 | H18 | 109.4° | 109.5° |
| H8 | C5 | H9 | 109.5° | 112.8° |
| H13 | C8 | H12 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H10 | 116.4° | 114.6° |
| C5 | C6 | C7 | H11 | 116.4° | 114.6° |
| C6 | C5 | C4 | H8 | 116.5° | 114.6° |
| C6 | C5 | C4 | H9 | 116.5° | 114.6° |
| C5 | C6 | C7 | C4 | 9.0° | 25.2° |
| C6 | C5 | C4 | C3 | 118.1° | 129.9° |
| C5 | C6 | C7 | C8 | 101.1° | 78.3° |
| C5 | C6 | H10 | H11 | 129.6° | 131.1° |
| C6 | C5 | C4 | H2 | 104.0° | 92.9° |
| C6 | C5 | H8 | H9 | 129.3° | 131.1° |
| C5 | C6 | C7 | H3 | 123.0° | 144.1° |
| C6 | C7 | C4 | C8 | 123.4° | 113.0° |
| C6 | C7 | C4 | H3 | 113.7° | 118.2° |
| C6 | C7 | C4 | C3 | 134.7° | 139.1° |
| C6 | C7 | C8 | H3 | 135.9° | 137.9° |
| C6 | C7 | C8 | N1 | 102.9° | 119.9° |
| C7 | C6 | H10 | H11 | 129.6° | 131.1° |
| C6 | C7 | C4 | H2 | 103.8° | 93.0° |
| C7 | C6 | C5 | H8 | 107.6° | 89.2° |
| C7 | C6 | C5 | H9 | 125.4° | 140.1° |
| C6 | C7 | C8 | H13 | 137.4° | 120.8° |
| C6 | C7 | C8 | H12 | 16.9° | 0.5° |
| C5 | C4 | C7 | C3 | 125.8° | 113.9° |
| C5 | C4 | C7 | H2 | 112.7° | 118.2° |
| C5 | C4 | C3 | H2 | 137.8° | 137.9° |
| C5 | C4 | C7 | C8 | 114.4° | 87.7° |
| C5 | C4 | C3 | C2 | 55.4° | 42.4° |
| C5 | C4 | C3 | N1 | 83.6° | 77.2° |
| C5 | C4 | C3 | H1 | 167.7° | 163.2° |
| C4 | C5 | C6 | H10 | 107.5° | 89.2° |
| C4 | C5 | C6 | H11 | 125.3° | 140.0° |
| C4 | C5 | H8 | H9 | 129.3° | 131.1° |
| C5 | C4 | C7 | H3 | 122.6° | 143.4° |
| C7 | C4 | C3 | H2 | 121.7° | 128.9° |
| C4 | C7 | C8 | H3 | 123.0° | 129.7° |
| C7 | C4 | C3 | C2 | 155.9° | 135.7° |
| C7 | C4 | C3 | N1 | 16.9° | 16.0° |
| C4 | C7 | C8 | N1 | 1.7° | 27.4° |
| C7 | C4 | C3 | H1 | 91.8° | 103.6° |
| C4 | C7 | C6 | H10 | 107.4° | 89.4° |
| C4 | C7 | C6 | H11 | 125.4° | 139.8° |
| C7 | C4 | C5 | H8 | 107.5° | 89.4° |
| C7 | C4 | C5 | H9 | 125.5° | 139.9° |
| C4 | C7 | C8 | H13 | 121.5° | 146.8° |
| C4 | C7 | C8 | H12 | 118.1° | 91.9° |
| C3 | C4 | C7 | C8 | 11.3° | 26.1° |
| C4 | C3 | C2 | C1 | 39.6° | 54.7° |
| C4 | C3 | C2 | N1 | 133.4° | 118.5° |
| C4 | C3 | C2 | H1 | 112.4° | 120.8° |
| C4 | C3 | N1 | H1 | 108.3° | 119.6° |
| C4 | C3 | N1 | C8 | 16.3° | 1.1° |
| C4 | C3 | C2 | C15 | 80.5° | 174.7° |
| C4 | C3 | C2 | O1 | 161.0° | 65.2° |
| C4 | C3 | N1 | C9 | 165.7° | 121.6° |
| C3 | C4 | C5 | H8 | 1.6° | 15.3° |
| C3 | C4 | C5 | H9 | 125.4° | 115.5° |
| C3 | C4 | C7 | H3 | 111.6° | 102.7° |
| C7 | C8 | N1 | C3 | 9.2° | 18.1° |
| C7 | C8 | N1 | H13 | 119.8° | 119.3° |
| C7 | C8 | N1 | H12 | 119.8° | 119.3° |
| C7 | C8 | N1 | C9 | 161.9° | 104.6° |
| C8 | C7 | C6 | H10 | 142.5° | 167.0° |
| C8 | C7 | C6 | H11 | 15.3° | 36.3° |
| C8 | C7 | C4 | H2 | 132.9° | 154.0° |
| C7 | C8 | H13 | H12 | 120.7° | 121.3° |
| C1 | C2 | C3 | C15 | 120.1° | 120.0° |
| C1 | C2 | C3 | O1 | 121.5° | 119.9° |
| C1 | C2 | C3 | N1 | 173.0° | 173.2° |
| C1 | C2 | C15 | O1 | 113.5° | 120.0° |
| C1 | C2 | C3 | H1 | 72.8° | 66.1° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | C15 | H20 | 180.0° | 180.0° |
| C1 | C2 | C15 | H19 | 60.0° | 60.0° |
| C1 | C2 | C15 | H18 | 60.0° | 60.0° |
| C1 | C2 | O1 | H7 | 180.0° | 60.0° |
| C2 | C3 | N1 | H1 | 113.7° | 120.7° |
| C2 | C3 | N1 | C8 | 154.2° | 118.5° |
| C3 | C2 | C15 | O1 | 124.5° | 120.0° |
| C2 | C3 | N1 | C9 | 56.4° | 118.8° |
| C3 | C2 | C1 | H4 | 180.0° | 60.0° |
| C3 | C2 | C1 | H5 | 60.0° | 180.0° |
| C3 | C2 | C1 | H6 | 60.0° | 60.0° |
| C3 | C2 | C15 | H20 | 58.0° | 60.0° |
| C3 | C2 | C15 | H19 | 62.0° | 180.0° |
| C3 | C2 | C15 | H18 | 178.0° | 60.0° |
| C2 | C3 | C4 | H2 | 82.4° | 95.5° |
| C3 | C2 | O1 | H7 | 55.9° | 180.0° |
| C3 | N1 | C8 | C9 | 152.8° | 122.7° |
| N1 | C3 | C2 | C15 | 52.9° | 66.8° |
| N1 | C3 | C2 | O1 | 65.5° | 53.3° |
| C3 | N1 | C9 | N4 | 6.0° | 0.0° |
| C3 | N1 | C9 | C10 | 172.7° | 180.0° |
| N1 | C3 | C4 | H2 | 138.6° | 144.9° |
| C3 | N1 | C8 | H13 | 110.6° | 137.4° |
| C3 | N1 | C8 | H12 | 128.9° | 101.2° |
| C8 | N1 | C9 | N4 | 153.4° | 121.7° |
| C8 | N1 | C9 | C10 | 25.3° | 58.4° |
| C8 | N1 | C3 | H1 | 92.1° | 120.8° |
| N1 | C8 | C7 | H3 | 121.3° | 102.3° |
| N1 | C8 | H13 | H12 | 120.7° | 121.4° |
| C15 | C2 | C3 | H1 | 167.0° | 53.9° |
| C15 | C2 | C1 | H4 | 59.0° | 60.0° |
| C15 | C2 | C1 | H5 | 61.0° | 60.0° |
| C15 | C2 | C1 | H6 | 179.1° | 180.0° |
| C2 | C15 | H20 | H19 | 120.0° | 120.0° |
| C2 | C15 | H20 | H18 | 120.0° | 120.0° |
| C2 | C15 | H19 | H18 | 120.0° | 120.0° |
| C15 | C2 | O1 | H7 | 65.1° | 60.0° |
| O1 | C2 | C3 | H1 | 48.6° | 174.0° |
| O1 | C2 | C1 | H4 | 53.6° | 180.0° |
| O1 | C2 | C1 | H5 | 173.6° | 60.0° |
| O1 | C2 | C1 | H6 | 66.5° | 59.9° |
| O1 | C2 | C15 | H20 | 66.5° | 60.0° |
| O1 | C2 | C15 | H19 | 173.5° | 60.0° |
| O1 | C2 | C15 | H18 | 53.5° | 180.0° |
| N1 | C9 | N4 | C10 | 178.8° | 179.9° |
| N1 | C9 | C10 | C11 | 1.6° | 0.0° |
| N1 | C9 | N4 | C14 | 179.6° | 180.0° |
| N1 | C9 | C10 | C13 | 179.8° | 180.0° |
| C9 | N1 | C3 | H1 | 57.3° | 2.0° |
| C9 | N1 | C8 | H13 | 42.2° | 14.7° |
| C9 | N1 | C8 | H12 | 78.3° | 136.1° |
| N4 | C9 | C10 | C11 | 179.7° | 179.9° |
| N4 | C9 | C10 | C13 | 1.1° | 0.0° |
| C9 | N4 | C14 | N3 | 0.2° | 0.0° |
| C9 | N4 | C14 | H17 | 179.8° | 179.9° |
| C9 | C10 | C11 | C13 | 178.7° | 179.9° |
| C9 | C10 | C11 | C12 | 179.1° | 179.7° |
| C10 | C9 | N4 | C14 | 0.9° | 0.1° |
| C9 | C10 | C13 | N3 | 0.8° | 0.0° |
| C9 | C10 | C13 | N2 | 179.1° | 179.6° |
| C9 | C10 | C11 | H14 | 0.9° | 0.1° |
| C10 | C11 | C12 | H14 | 180.0° | 179.8° |
| C10 | C11 | C12 | N2 | 0.7° | 0.0° |
| C11 | C10 | C13 | N3 | 179.8° | 180.0° |
| C11 | C10 | C13 | N2 | 0.0° | 0.4° |
| C10 | C11 | C12 | H15 | 179.3° | 180.0° |
| C12 | C11 | C10 | C13 | 0.4° | 0.2° |
| C11 | C12 | N2 | H15 | 180.0° | 180.0° |
| C11 | C12 | N2 | C13 | 0.7° | 0.3° |
| C11 | C12 | N2 | H16 | 179.4° | 180.0° |
| N4 | C14 | N3 | H17 | 180.0° | 180.0° |
| N4 | C14 | N3 | C13 | 0.2° | 0.0° |
| C10 | C13 | N2 | C12 | 0.4° | 0.4° |
| C10 | C13 | N3 | C14 | 0.1° | 0.0° |
| C10 | C13 | N3 | N2 | 179.8° | 179.4° |
| C10 | C13 | N2 | H16 | 179.7° | 179.9° |
| C13 | C10 | C11 | H14 | 179.6° | 180.0° |
| C12 | N2 | C13 | N3 | 179.8° | 179.9° |
| C12 | N2 | C13 | H16 | 180.0° | 179.7° |
| N2 | C12 | C11 | H14 | 179.3° | 179.8° |
| C14 | N3 | C13 | N2 | 179.7° | 179.4° |
| N3 | C13 | N2 | H16 | 0.2° | 0.4° |
| C13 | N3 | C14 | H17 | 179.8° | 180.0° |
| C13 | N2 | C12 | H15 | 179.3° | 179.7° |
| H16 | N2 | C12 | H15 | 0.7° | 0.1° |
| H1 | C3 | C4 | H2 | 29.9° | 25.3° |
| H10 | C6 | C5 | H8 | 136.0° | 156.2° |
| H10 | C6 | C5 | H9 | 9.0° | 25.4° |
| H10 | C6 | C7 | H3 | 6.6° | 29.4° |
| H11 | C6 | C5 | H8 | 8.8° | 25.4° |
| H11 | C6 | C5 | H9 | 118.2° | 105.3° |
| H11 | C6 | C7 | H3 | 120.6° | 101.3° |
| H15 | C12 | C11 | H14 | 0.7° | 0.2° |
| H4 | C1 | H5 | H6 | 120.0° | 120.1° |
| H20 | C15 | H19 | H18 | 120.0° | 120.0° |
| H2 | C4 | C5 | H8 | 139.5° | 152.5° |
| H2 | C4 | C5 | H9 | 12.5° | 21.7° |
| H2 | C4 | C7 | H3 | 9.9° | 25.2° |
| H3 | C7 | C8 | H13 | 1.5° | 17.1° |
| H3 | C7 | C8 | H12 | 119.0° | 138.4° |
