A1B53
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.32Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.33Å | |
| O1 | C12 | doub | 1.21Å | 1.24Å | |
| C11 | C13 | sing | 1.55Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| N1 | C14 | sing | 1.34Å | 1.35Å | |
| C14 | O2 | doub | 1.21Å | 1.22Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C2 | H | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 121.7° | 120.0° |
| C | N | H5 | 119.2° | 120.0° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H4 | 109.5° | 109.5° |
| N | C1 | O | 123.7° | 120.0° |
| N | C1 | C2 | 115.3° | 120.0° |
| C1 | N | H5 | 119.1° | 120.0° |
| O | C1 | C2 | 120.9° | 120.0° |
| C1 | C2 | C3 | 111.1° | 109.5° |
| C1 | C2 | N1 | 110.0° | 109.5° |
| C1 | C2 | H | 106.7° | 109.4° |
| C2 | C3 | C4 | 118.2° | 120.0° |
| C2 | C3 | C9 | 122.5° | 120.1° |
| C3 | C2 | N1 | 114.3° | 109.5° |
| C3 | C2 | H | 106.8° | 109.5° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C4 | C3 | C9 | 118.6° | 120.0° |
| C3 | C4 | H6 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.1° |
| C5 | C4 | H6 | 119.7° | 120.0° |
| C4 | C5 | H7 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C6 | C5 | H7 | 120.1° | 120.0° |
| C5 | C6 | H8 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C6 | C7 | C9 | 118.4° | 120.0° |
| C7 | C6 | H8 | 119.5° | 120.0° |
| C8 | C7 | C9 | 121.0° | 120.0° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.4° |
| C7 | C9 | C3 | 121.5° | 120.1° |
| C7 | C9 | H12 | 119.3° | 120.0° |
| C3 | C9 | H12 | 119.2° | 119.9° |
| C2 | N1 | C10 | 122.5° | 124.3° |
| C2 | N1 | C14 | 123.5° | 124.3° |
| N1 | C2 | H | 107.5° | 109.4° |
| N1 | C10 | C11 | 103.3° | 105.5° |
| C10 | N1 | C14 | 113.3° | 111.3° |
| N1 | C10 | H14 | 111.0° | 110.3° |
| N1 | C10 | H13 | 111.0° | 110.3° |
| C10 | C11 | C12 | 110.4° | 111.0° |
| C10 | C11 | C13 | 104.1° | 101.7° |
| C11 | C10 | H14 | 111.0° | 110.2° |
| C11 | C10 | H13 | 111.0° | 110.3° |
| C10 | C11 | H1 | 109.3° | 111.0° |
| C11 | C12 | N2 | 116.0° | 120.0° |
| C11 | C12 | O1 | 121.3° | 120.0° |
| C12 | C11 | C13 | 114.5° | 111.0° |
| C12 | C11 | H1 | 109.3° | 110.9° |
| N2 | C12 | O1 | 122.3° | 120.0° |
| C12 | N2 | H16 | 120.0° | 120.0° |
| C12 | N2 | H15 | 120.0° | 119.9° |
| C11 | C13 | C14 | 103.0° | 104.2° |
| C11 | C13 | H17 | 111.1° | 110.5° |
| C11 | C13 | H18 | 111.0° | 110.6° |
| C13 | C11 | H1 | 109.0° | 110.9° |
| C13 | C14 | N1 | 108.2° | 110.1° |
| C13 | C14 | O2 | 127.0° | 124.9° |
| C14 | C13 | H17 | 111.1° | 110.5° |
| C14 | C13 | H18 | 111.1° | 110.5° |
| N1 | C14 | O2 | 124.6° | 125.0° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H10 | C8 | H9 | 109.5° | 109.5° |
| H11 | C8 | H9 | 109.5° | 109.5° |
| H14 | C10 | H13 | 109.5° | 110.3° |
| H17 | C13 | H18 | 109.5° | 110.4° |
| H16 | N2 | H15 | 120.0° | 120.0° |
| H2 | C | H3 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.4° |
| H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H5 | 180.0° | 180.0° |
| C | N | C1 | O | 4.5° | 0.0° |
| C | N | C1 | C2 | 178.6° | 180.0° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H2 | H4 | 120.0° | 120.0° |
| N | C | H3 | H4 | 120.0° | 120.1° |
| N | C1 | O | C2 | 176.7° | 179.9° |
| N | C1 | C2 | C3 | 130.4° | 60.0° |
| N | C1 | C2 | N1 | 102.0° | 180.0° |
| N | C1 | C2 | H | 14.3° | 60.1° |
| C1 | N | C | H2 | 180.0° | 180.0° |
| C1 | N | C | H3 | 60.0° | 60.0° |
| C1 | N | C | H4 | 60.0° | 60.0° |
| O | C1 | C2 | C3 | 52.6° | 120.0° |
| O | C1 | C2 | N1 | 75.0° | 0.1° |
| O | C1 | C2 | H | 168.7° | 120.0° |
| O | C1 | N | H5 | 175.5° | 180.0° |
| C1 | C2 | C3 | N1 | 125.3° | 120.0° |
| C1 | C2 | C3 | H | 116.0° | 120.0° |
| C1 | C2 | C3 | C4 | 60.5° | 45.7° |
| C1 | C2 | C3 | C9 | 109.9° | 133.8° |
| C1 | C2 | N1 | H | 115.8° | 119.9° |
| C1 | C2 | N1 | C10 | 35.2° | 126.2° |
| C1 | C2 | N1 | C14 | 134.6° | 54.1° |
| C2 | C1 | N | H5 | 1.4° | 0.0° |
| C2 | C3 | C4 | C9 | 170.8° | 179.5° |
| C2 | C3 | C4 | C5 | 169.1° | 180.0° |
| C2 | C3 | C9 | C7 | 167.9° | 180.0° |
| C3 | C2 | N1 | H | 118.4° | 120.0° |
| C3 | C2 | N1 | C10 | 90.6° | 113.7° |
| C3 | C2 | N1 | C14 | 99.6° | 66.0° |
| C2 | C3 | C4 | H6 | 10.9° | 0.2° |
| C2 | C3 | C9 | H12 | 12.1° | 0.3° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C4 | C3 | C9 | C7 | 2.5° | 0.5° |
| C4 | C3 | C2 | N1 | 174.2° | 74.4° |
| C3 | C4 | C5 | H7 | 179.3° | 179.8° |
| C4 | C3 | C2 | H | 55.5° | 165.7° |
| C4 | C3 | C9 | H12 | 177.5° | 179.8° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.3° | 0.0° |
| C5 | C4 | C3 | C9 | 1.7° | 0.5° |
| C4 | C5 | C6 | H8 | 177.7° | 179.9° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 176.4° | 180.0° |
| C5 | C6 | C7 | C9 | 1.5° | 0.1° |
| C6 | C5 | C4 | H6 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 177.9° | 179.9° |
| C6 | C7 | C9 | C3 | 0.9° | 0.2° |
| C7 | C6 | C5 | H7 | 177.7° | 179.9° |
| C6 | C7 | C8 | H10 | 91.0° | 89.9° |
| C6 | C7 | C8 | H11 | 148.9° | 150.1° |
| C6 | C7 | C8 | H9 | 29.0° | 30.0° |
| C6 | C7 | C9 | H12 | 179.1° | 179.9° |
| C8 | C7 | C9 | C3 | 178.8° | 179.7° |
| C8 | C7 | C6 | H8 | 3.6° | 0.1° |
| C7 | C8 | H10 | H11 | 120.0° | 120.0° |
| C7 | C8 | H10 | H9 | 120.0° | 120.0° |
| C7 | C8 | H11 | H9 | 120.0° | 120.0° |
| C8 | C7 | C9 | H12 | 1.1° | 0.0° |
| C7 | C9 | C3 | H12 | 180.0° | 179.7° |
| C9 | C7 | C6 | H8 | 178.5° | 179.9° |
| C9 | C7 | C8 | H10 | 91.0° | 90.0° |
| C9 | C7 | C8 | H11 | 29.0° | 30.0° |
| C9 | C7 | C8 | H9 | 149.0° | 150.0° |
| C9 | C3 | C2 | N1 | 15.4° | 106.1° |
| C9 | C3 | C4 | H6 | 178.3° | 179.7° |
| C9 | C3 | C2 | H | 134.1° | 13.8° |
| C2 | N1 | C10 | C14 | 170.7° | 179.7° |
| C2 | N1 | C10 | C11 | 175.3° | 163.2° |
| C2 | N1 | C14 | C13 | 166.5° | 179.9° |
| C2 | N1 | C14 | O2 | 8.5° | 0.2° |
| C2 | N1 | C10 | H14 | 56.3° | 44.3° |
| C2 | N1 | C10 | H13 | 65.7° | 77.7° |
| N1 | C10 | C11 | H14 | 119.0° | 119.0° |
| N1 | C10 | C11 | H13 | 119.0° | 119.0° |
| N1 | C10 | C11 | C12 | 148.9° | 143.5° |
| N1 | C10 | C11 | C13 | 25.5° | 25.4° |
| C10 | N1 | C14 | C13 | 4.1° | 0.4° |
| C10 | N1 | C14 | O2 | 179.1° | 179.5° |
| N1 | C10 | H14 | H13 | 122.9° | 122.0° |
| N1 | C10 | C11 | H1 | 90.8° | 92.6° |
| C10 | N1 | C2 | H | 151.0° | 6.3° |
| C10 | C11 | C12 | C13 | 117.1° | 112.4° |
| C10 | C11 | C12 | H1 | 120.3° | 123.9° |
| C10 | C11 | C12 | N2 | 107.3° | 180.0° |
| C10 | C11 | C12 | O1 | 65.4° | 0.0° |
| C10 | C11 | C13 | H1 | 116.6° | 118.1° |
| C10 | C11 | C13 | C14 | 27.9° | 24.8° |
| C11 | C10 | N1 | C14 | 14.0° | 17.0° |
| C11 | C10 | H14 | H13 | 122.9° | 122.0° |
| C10 | C11 | C13 | H17 | 146.8° | 93.9° |
| C10 | C11 | C13 | H18 | 91.1° | 143.5° |
| C11 | C12 | N2 | O1 | 172.6° | 180.0° |
| C12 | C11 | C13 | H1 | 122.8° | 123.8° |
| C12 | C11 | C13 | C14 | 148.6° | 142.9° |
| C12 | C11 | C10 | H14 | 92.1° | 97.5° |
| C12 | C11 | C10 | H13 | 29.9° | 24.5° |
| C12 | C11 | C13 | H17 | 92.5° | 24.2° |
| C12 | C11 | C13 | H18 | 29.6° | 98.4° |
| C11 | C12 | N2 | H16 | 172.6° | 0.1° |
| C11 | C12 | N2 | H15 | 7.4° | 180.0° |
| N2 | C12 | C11 | C13 | 135.7° | 67.6° |
| N2 | C12 | C11 | H1 | 13.1° | 56.2° |
| C12 | N2 | H16 | H15 | 180.0° | 179.9° |
| O1 | C12 | C11 | C13 | 51.6° | 112.4° |
| O1 | C12 | C11 | H1 | 174.2° | 123.9° |
| O1 | C12 | N2 | H16 | 0.0° | 180.0° |
| O1 | C12 | N2 | H15 | 180.0° | 0.1° |
| C11 | C13 | C14 | H17 | 119.0° | 118.7° |
| C11 | C13 | C14 | H18 | 118.9° | 118.8° |
| C11 | C13 | C14 | N1 | 20.2° | 16.3° |
| C11 | C13 | C14 | O2 | 165.0° | 163.8° |
| C13 | C11 | C10 | H14 | 144.5° | 144.4° |
| C13 | C11 | C10 | H13 | 93.5° | 93.6° |
| C11 | C13 | H17 | H18 | 123.0° | 122.7° |
| C13 | C14 | N1 | O2 | 174.9° | 180.0° |
| C14 | C13 | H17 | H18 | 123.0° | 122.5° |
| C14 | C13 | C11 | H1 | 88.7° | 93.3° |
| C14 | N1 | C10 | H14 | 133.0° | 136.0° |
| C14 | N1 | C10 | H13 | 105.0° | 102.0° |
| N1 | C14 | C13 | H17 | 139.2° | 102.4° |
| N1 | C14 | C13 | H18 | 98.7° | 135.1° |
| C14 | N1 | C2 | H | 18.8° | 174.0° |
| O2 | C14 | C13 | H17 | 46.0° | 77.5° |
| O2 | C14 | C13 | H18 | 76.1° | 44.9° |
| H6 | C4 | C5 | H7 | 0.7° | 0.0° |
| H7 | C5 | C6 | H8 | 2.3° | 0.1° |
| H10 | C8 | H11 | H9 | 120.0° | 120.0° |
| H14 | C10 | C11 | H1 | 28.2° | 26.3° |
| H13 | C10 | C11 | H1 | 150.2° | 148.3° |
| H17 | C13 | C11 | H1 | 30.3° | 148.0° |
| H18 | C13 | C11 | H1 | 152.4° | 25.4° |
| H5 | N | C | H2 | 0.0° | 0.0° |
| H5 | N | C | H3 | 120.0° | 120.0° |
| H5 | N | C | H4 | 120.0° | 120.0° |
| H2 | C | H3 | H4 | 120.0° | 119.9° |
