A1A98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.55Å | 1.54Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C9 | C2 | sing | 1.55Å | 1.55Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.61Å | |
| C2 | C12 | sing | 1.54Å | 1.57Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| N1 | C3 | sing | 1.38Å | 1.40Å | |
| C3 | C6 | doub | 1.40Å | 1.46Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.46Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 107.5° | 104.2° |
| C10 | C9 | C2 | 110.7° | 102.7° |
| C10 | C9 | H10 | 109.1° | 110.8° |
| C10 | C9 | H9 | 109.1° | 111.0° |
| C9 | C10 | H11 | 109.9° | 110.5° |
| C9 | C10 | H12 | 110.0° | 110.5° |
| C10 | C11 | C12 | 107.5° | 106.6° |
| C11 | C10 | H11 | 110.0° | 110.5° |
| C11 | C10 | H12 | 110.0° | 110.5° |
| C10 | C11 | H13 | 110.0° | 110.0° |
| C10 | C11 | H14 | 109.9° | 110.1° |
| C9 | C2 | C1 | 111.1° | 110.5° |
| C9 | C2 | C12 | 104.1° | 104.2° |
| C9 | C2 | N1 | 109.5° | 110.5° |
| C2 | C9 | H10 | 109.1° | 110.7° |
| C2 | C9 | H9 | 109.1° | 110.8° |
| C11 | C12 | C2 | 109.4° | 106.6° |
| C11 | C12 | H16 | 109.5° | 110.0° |
| C11 | C12 | H15 | 109.5° | 110.1° |
| C12 | C11 | H13 | 109.9° | 110.0° |
| C12 | C11 | H14 | 110.0° | 110.1° |
| C1 | C2 | C12 | 109.8° | 110.5° |
| C1 | C2 | N1 | 110.3° | 110.4° |
| C2 | C1 | O1 | 113.3° | 109.4° |
| C2 | C1 | H2 | 108.5° | 109.5° |
| C2 | C1 | H3 | 108.5° | 109.5° |
| C12 | C2 | N1 | 112.0° | 110.6° |
| C2 | C12 | H16 | 109.5° | 110.0° |
| C2 | C12 | H15 | 109.5° | 110.1° |
| C2 | N1 | C3 | 129.3° | 120.0° |
| C2 | N1 | H4 | 104.3° | 120.0° |
| O1 | C1 | H2 | 108.5° | 109.5° |
| O1 | C1 | H3 | 108.5° | 109.4° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| N1 | C3 | C6 | 122.6° | 120.8° |
| N1 | C3 | N2 | 118.9° | 120.8° |
| C3 | N1 | H4 | 104.3° | 120.1° |
| C6 | C3 | N2 | 118.5° | 118.4° |
| C3 | C6 | C7 | 142.3° | 135.2° |
| C3 | C6 | C5 | 114.5° | 118.6° |
| C3 | N2 | C4 | 119.3° | 121.0° |
| C6 | C7 | C8 | 109.2° | 106.8° |
| C7 | C6 | C5 | 103.2° | 106.2° |
| C6 | C7 | H6 | 125.4° | 126.6° |
| C7 | C8 | N4 | 108.2° | 109.8° |
| C8 | C7 | H6 | 125.4° | 126.6° |
| C7 | C8 | H7 | 125.9° | 125.1° |
| C6 | C5 | N4 | 110.7° | 107.1° |
| C6 | C5 | N3 | 126.7° | 118.5° |
| N2 | C4 | N3 | 127.1° | 122.7° |
| N2 | C4 | H5 | 116.5° | 118.6° |
| C8 | N4 | C5 | 108.8° | 110.0° |
| N4 | C8 | H7 | 125.9° | 125.1° |
| C8 | N4 | H8 | 125.6° | 125.0° |
| N4 | C5 | N3 | 122.6° | 134.3° |
| C5 | N4 | H8 | 125.6° | 125.0° |
| C5 | N3 | C4 | 113.9° | 120.7° |
| N3 | C4 | H5 | 116.5° | 118.7° |
| H10 | C9 | H9 | 109.5° | 110.6° |
| H16 | C12 | H15 | 109.5° | 110.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 110.5° |
| H13 | C11 | H14 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H11 | 119.7° | 118.7° |
| C9 | C10 | C11 | H12 | 119.7° | 118.7° |
| C10 | C9 | C2 | H10 | 120.2° | 118.3° |
| C10 | C9 | C2 | H9 | 120.2° | 118.6° |
| C9 | C10 | C11 | C12 | 7.5° | 23.5° |
| C10 | C9 | C2 | C1 | 120.0° | 156.6° |
| C10 | C9 | C2 | C12 | 1.9° | 37.9° |
| C10 | C9 | C2 | N1 | 118.0° | 80.9° |
| C10 | C9 | H10 | H9 | 119.4° | 123.5° |
| C9 | C10 | H11 | H12 | 120.9° | 122.6° |
| C9 | C10 | C11 | H13 | 112.2° | 95.7° |
| C9 | C10 | C11 | H14 | 127.1° | 142.9° |
| C11 | C10 | C9 | C2 | 3.5° | 37.9° |
| C10 | C11 | C12 | H13 | 119.7° | 119.2° |
| C10 | C11 | C12 | H14 | 119.7° | 119.3° |
| C10 | C11 | C12 | C2 | 8.8° | 0.1° |
| C11 | C10 | C9 | H10 | 123.6° | 80.4° |
| C11 | C10 | C9 | H9 | 116.7° | 156.3° |
| C10 | C11 | C12 | H16 | 128.8° | 119.3° |
| C10 | C11 | C12 | H15 | 111.2° | 119.3° |
| C11 | C10 | H11 | H12 | 120.9° | 122.6° |
| C10 | C11 | H13 | H14 | 120.9° | 121.4° |
| C9 | C2 | C12 | C11 | 6.5° | 23.6° |
| C9 | C2 | C1 | C12 | 114.6° | 114.8° |
| C9 | C2 | C1 | N1 | 121.5° | 122.5° |
| C9 | C2 | C12 | N1 | 118.2° | 118.7° |
| C9 | C2 | C1 | O1 | 170.7° | 176.1° |
| C9 | C2 | N1 | C3 | 163.9° | 56.9° |
| C2 | C9 | H10 | H9 | 119.4° | 123.2° |
| C9 | C2 | C12 | H16 | 126.5° | 142.9° |
| C9 | C2 | C12 | H15 | 113.4° | 95.7° |
| C9 | C2 | C1 | H2 | 50.2° | 63.9° |
| C9 | C2 | C1 | H3 | 68.7° | 56.2° |
| C2 | C9 | C10 | H11 | 123.2° | 80.8° |
| C2 | C9 | C10 | H12 | 116.2° | 156.6° |
| C9 | C2 | N1 | H4 | 73.5° | 123.1° |
| C11 | C12 | C2 | C1 | 125.5° | 142.3° |
| C11 | C12 | C2 | H16 | 120.0° | 119.2° |
| C11 | C12 | C2 | H15 | 120.0° | 119.4° |
| C11 | C12 | C2 | N1 | 111.6° | 95.1° |
| C11 | C12 | H16 | H15 | 120.0° | 121.4° |
| C12 | C11 | C10 | H11 | 127.1° | 95.1° |
| C12 | C11 | C10 | H12 | 112.2° | 142.2° |
| C12 | C11 | H13 | H14 | 120.9° | 121.5° |
| C1 | C2 | C12 | N1 | 122.8° | 122.6° |
| C2 | C1 | O1 | H2 | 120.5° | 120.0° |
| C2 | C1 | O1 | H3 | 120.6° | 120.0° |
| C1 | C2 | N1 | C3 | 73.6° | 65.6° |
| C1 | C2 | C9 | H10 | 0.2° | 38.3° |
| C1 | C2 | C9 | H9 | 119.8° | 84.8° |
| C1 | C2 | C12 | H16 | 114.5° | 98.4° |
| C1 | C2 | C12 | H15 | 5.5° | 22.9° |
| C2 | C1 | H2 | H3 | 118.3° | 120.1° |
| C1 | C2 | N1 | H4 | 49.0° | 114.4° |
| C2 | C1 | O1 | H1 | 180.0° | 179.9° |
| C12 | C2 | C1 | O1 | 56.1° | 69.1° |
| C12 | C2 | N1 | C3 | 49.0° | 171.7° |
| C12 | C2 | C9 | H10 | 118.3° | 80.4° |
| C12 | C2 | C9 | H9 | 122.0° | 156.5° |
| C2 | C12 | H16 | H15 | 120.0° | 121.4° |
| C12 | C2 | C1 | H2 | 64.5° | 50.9° |
| C12 | C2 | C1 | H3 | 176.7° | 170.9° |
| C2 | C12 | C11 | H13 | 110.9° | 119.3° |
| C2 | C12 | C11 | H14 | 128.5° | 119.3° |
| C12 | C2 | N1 | H4 | 171.5° | 8.3° |
| N1 | C2 | C1 | O1 | 67.8° | 53.6° |
| C2 | N1 | C3 | H4 | 122.6° | 179.9° |
| C2 | N1 | C3 | C6 | 156.4° | 174.9° |
| C2 | N1 | C3 | N2 | 24.5° | 5.2° |
| N1 | C2 | C9 | H10 | 121.8° | 160.8° |
| N1 | C2 | C9 | H9 | 2.2° | 37.7° |
| N1 | C2 | C12 | H16 | 8.4° | 24.2° |
| N1 | C2 | C12 | H15 | 128.4° | 145.5° |
| N1 | C2 | C1 | H2 | 171.7° | 173.6° |
| N1 | C2 | C1 | H3 | 52.8° | 66.3° |
| O1 | C1 | H2 | H3 | 118.3° | 120.0° |
| N1 | C3 | C6 | N2 | 179.1° | 180.0° |
| N1 | C3 | C6 | C7 | 0.5° | 0.1° |
| N1 | C3 | C6 | C5 | 179.3° | 180.0° |
| N1 | C3 | N2 | C4 | 179.4° | 180.0° |
| C3 | C6 | C7 | C5 | 179.8° | 179.9° |
| C3 | C6 | C7 | C8 | 180.0° | 179.9° |
| C6 | C3 | N2 | C4 | 0.3° | 0.0° |
| C3 | C6 | C5 | N4 | 179.8° | 180.0° |
| C3 | C6 | C5 | N3 | 0.4° | 0.1° |
| C3 | C6 | C7 | H6 | 0.0° | 0.1° |
| C6 | C3 | N1 | H4 | 81.0° | 5.1° |
| N2 | C3 | C6 | C7 | 179.6° | 179.9° |
| N2 | C3 | C6 | C5 | 0.2° | 0.1° |
| C3 | N2 | C4 | N3 | 0.2° | 0.1° |
| C3 | N2 | C4 | H5 | 179.8° | 180.0° |
| N2 | C3 | N1 | H4 | 98.1° | 174.9° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | N4 | 0.3° | 0.0° |
| C7 | C6 | C5 | N4 | 0.0° | 0.1° |
| C7 | C6 | C5 | N3 | 179.8° | 180.0° |
| C6 | C7 | C8 | H7 | 179.7° | 179.9° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C7 | C8 | N4 | H7 | 180.0° | 179.9° |
| C7 | C8 | N4 | C5 | 0.4° | 0.1° |
| C7 | C8 | N4 | H8 | 179.6° | 180.0° |
| C6 | C5 | N4 | C8 | 0.3° | 0.1° |
| C6 | C5 | N4 | N3 | 179.8° | 179.9° |
| C6 | C5 | N3 | C4 | 0.8° | 0.0° |
| C5 | C6 | C7 | H6 | 179.8° | 179.9° |
| C6 | C5 | N4 | H8 | 179.8° | 180.0° |
| N2 | C4 | N3 | C5 | 0.7° | 0.0° |
| N2 | C4 | N3 | H5 | 180.0° | 179.9° |
| C8 | N4 | C5 | H8 | 180.0° | 179.9° |
| C8 | N4 | C5 | N3 | 179.6° | 180.0° |
| N4 | C8 | C7 | H6 | 179.7° | 180.0° |
| N4 | C5 | N3 | C4 | 179.4° | 179.9° |
| C5 | N4 | C8 | H7 | 179.6° | 180.0° |
| C5 | N3 | C4 | H5 | 179.3° | 179.9° |
| N3 | C5 | N4 | H8 | 0.4° | 0.1° |
| H10 | C9 | C10 | H11 | 116.7° | 160.9° |
| H10 | C9 | C10 | H12 | 4.0° | 38.3° |
| H9 | C9 | C10 | H11 | 3.0° | 37.6° |
| H9 | C9 | C10 | H12 | 123.6° | 85.0° |
| H16 | C12 | C11 | H13 | 9.1° | 121.5° |
| H16 | C12 | C11 | H14 | 111.5° | 0.0° |
| H15 | C12 | C11 | H13 | 129.1° | 0.1° |
| H15 | C12 | C11 | H14 | 8.5° | 121.4° |
| H2 | C1 | O1 | H1 | 59.5° | 60.0° |
| H3 | C1 | O1 | H1 | 59.4° | 60.1° |
| H11 | C10 | C11 | H13 | 7.5° | 145.7° |
| H11 | C10 | C11 | H14 | 113.2° | 24.2° |
| H12 | C10 | C11 | H13 | 128.1° | 23.0° |
| H12 | C10 | C11 | H14 | 7.5° | 98.4° |
| H6 | C7 | C8 | H7 | 0.3° | 0.1° |
| H7 | C8 | N4 | H8 | 0.3° | 0.1° |
