A1AKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.22Å | |
| O1 | C | sing | 1.34Å | 1.28Å | |
| C1 | C | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C3 | sing | 1.53Å | 1.52Å | |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C6 | N | sing | 1.38Å | 1.34Å | |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.44Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 122.9° | 120.0° |
| O | C | C1 | 124.2° | 120.0° |
| O1 | C | C1 | 112.9° | 120.0° |
| C | O1 | H2 | 109.5° | 116.9° |
| C | C1 | C2 | 111.5° | 109.5° |
| C | C1 | N | 111.5° | 109.5° |
| C | C1 | H | 107.4° | 109.5° |
| C1 | C2 | C3 | 115.0° | 109.5° |
| C2 | C1 | N | 110.5° | 109.4° |
| C2 | C1 | H | 107.3° | 109.5° |
| C1 | C2 | H4 | 108.1° | 109.5° |
| C1 | C2 | H3 | 108.1° | 109.5° |
| C2 | C3 | C4 | 118.1° | 117.5° |
| C2 | C3 | C5 | 119.6° | 117.5° |
| C3 | C2 | H4 | 108.1° | 109.5° |
| C3 | C2 | H3 | 108.1° | 109.4° |
| C2 | C3 | H5 | 115.9° | 115.6° |
| C3 | C4 | C5 | 60.4° | 60.0° |
| C4 | C3 | C5 | 59.5° | 60.0° |
| C3 | C4 | H7 | 119.9° | 117.5° |
| C3 | C4 | H6 | 119.9° | 117.5° |
| C4 | C3 | H5 | 116.1° | 117.5° |
| C4 | C5 | C3 | 60.1° | 60.0° |
| C5 | C4 | H7 | 119.9° | 117.5° |
| C5 | C4 | H6 | 119.9° | 117.5° |
| C4 | C5 | H9 | 120.0° | 117.5° |
| C4 | C5 | H8 | 120.0° | 117.5° |
| C3 | C5 | H9 | 120.0° | 117.5° |
| C3 | C5 | H8 | 120.0° | 117.5° |
| C5 | C3 | H5 | 116.0° | 117.5° |
| C1 | N | C6 | 126.5° | 120.0° |
| N | C1 | H | 108.3° | 109.5° |
| C1 | N | H10 | 105.0° | 120.0° |
| N | C6 | N1 | 118.3° | 120.9° |
| N | C6 | C11 | 120.5° | 120.8° |
| C6 | N | H10 | 105.1° | 120.0° |
| C6 | N1 | C7 | 117.2° | 121.1° |
| N1 | C6 | C11 | 121.2° | 118.3° |
| N1 | C7 | N2 | 128.0° | 122.7° |
| N1 | C7 | H11 | 116.0° | 118.6° |
| C7 | N2 | C8 | 113.8° | 120.7° |
| N2 | C7 | H11 | 116.0° | 118.6° |
| N2 | C8 | N3 | 126.5° | 134.3° |
| N2 | C8 | C11 | 125.2° | 118.6° |
| C8 | N3 | C9 | 108.1° | 110.0° |
| N3 | C8 | C11 | 108.3° | 107.2° |
| C8 | N3 | H1 | 125.9° | 125.1° |
| N3 | C9 | C10 | 110.2° | 109.8° |
| C9 | N3 | H1 | 126.0° | 124.9° |
| N3 | C9 | H12 | 124.9° | 125.1° |
| C9 | C10 | C11 | 106.6° | 106.8° |
| C9 | C10 | H13 | 126.7° | 126.6° |
| C10 | C9 | H12 | 124.9° | 125.1° |
| C10 | C11 | C6 | 138.5° | 135.1° |
| C10 | C11 | C8 | 106.8° | 106.2° |
| C11 | C10 | H13 | 126.7° | 126.6° |
| C6 | C11 | C8 | 114.6° | 118.7° |
| H7 | C4 | H6 | 109.5° | 115.5° |
| H9 | C5 | H8 | 109.5° | 115.5° |
| H4 | C2 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 179.7° | 180.0° |
| O | C | C1 | C2 | 58.5° | 120.0° |
| O | C | C1 | N | 177.4° | 0.0° |
| O | C | O1 | H2 | 0.0° | 0.0° |
| O | C | C1 | H | 58.8° | 120.0° |
| O1 | C | C1 | C2 | 121.8° | 60.0° |
| O1 | C | C1 | N | 2.3° | 180.0° |
| O1 | C | C1 | H | 120.8° | 60.0° |
| C | C1 | C2 | N | 124.6° | 120.0° |
| C | C1 | C2 | H | 117.4° | 120.0° |
| C | C1 | C2 | C3 | 65.6° | 175.0° |
| C | C1 | N | H | 118.0° | 120.1° |
| C | C1 | N | C6 | 132.6° | 85.0° |
| C1 | C | O1 | H2 | 179.7° | 180.0° |
| C | C1 | C2 | H4 | 55.2° | 65.0° |
| C | C1 | C2 | H3 | 173.6° | 55.0° |
| C | C1 | N | H10 | 10.4° | 95.0° |
| C1 | C2 | C3 | H4 | 120.8° | 120.0° |
| C1 | C2 | C3 | H3 | 120.8° | 120.0° |
| C1 | C2 | C3 | C4 | 86.1° | 116.4° |
| C1 | C2 | C3 | C5 | 155.1° | 175.0° |
| C2 | C1 | N | H | 117.3° | 120.0° |
| C2 | C1 | N | C6 | 102.7° | 155.0° |
| C1 | C2 | H4 | H3 | 117.5° | 120.1° |
| C1 | C2 | C3 | H5 | 58.2° | 29.3° |
| C2 | C1 | N | H10 | 135.0° | 25.0° |
| C2 | C3 | C4 | C5 | 109.6° | 107.5° |
| C2 | C3 | C4 | H5 | 144.3° | 145.1° |
| C2 | C3 | C5 | H5 | 146.6° | 145.0° |
| C3 | C2 | C1 | N | 59.0° | 65.0° |
| C2 | C3 | C4 | H7 | 140.8° | 0.0° |
| C2 | C3 | C4 | H6 | 0.0° | 145.0° |
| C2 | C3 | C5 | H9 | 143.4° | 145.1° |
| C2 | C3 | C5 | H8 | 2.4° | 0.0° |
| C3 | C2 | C1 | H | 176.9° | 54.9° |
| C3 | C2 | H4 | H3 | 117.4° | 119.9° |
| C3 | C4 | C5 | H7 | 109.6° | 107.5° |
| C3 | C4 | C5 | H6 | 109.6° | 107.5° |
| C4 | C3 | C5 | H5 | 106.3° | 107.5° |
| C3 | C4 | H7 | H6 | 144.5° | 145.7° |
| C4 | C3 | C5 | H9 | 109.5° | 107.5° |
| C4 | C3 | C5 | H8 | 109.5° | 107.5° |
| C4 | C3 | C2 | H4 | 34.7° | 3.6° |
| C4 | C3 | C2 | H3 | 153.1° | 123.6° |
| C5 | C4 | H7 | H6 | 144.5° | 145.7° |
| C4 | C5 | H9 | H8 | 144.7° | 145.6° |
| C3 | C5 | H9 | H8 | 144.7° | 145.7° |
| C5 | C3 | C2 | H4 | 34.3° | 65.0° |
| C5 | C3 | C2 | H3 | 84.0° | 55.0° |
| C1 | N | C6 | H10 | 122.2° | 179.9° |
| C1 | N | C6 | N1 | 11.6° | 0.0° |
| C1 | N | C6 | C11 | 166.2° | 180.0° |
| N | C1 | C2 | H4 | 179.8° | 55.0° |
| N | C1 | C2 | H3 | 61.8° | 175.0° |
| N | C6 | N1 | C11 | 177.8° | 180.0° |
| N | C6 | N1 | C7 | 175.9° | 180.0° |
| N | C6 | C11 | C10 | 8.3° | 0.1° |
| N | C6 | C11 | C8 | 177.4° | 180.0° |
| C6 | N | C1 | H | 14.6° | 35.0° |
| C6 | N1 | C7 | N2 | 1.7° | 0.0° |
| N1 | C6 | C11 | C10 | 174.0° | 180.0° |
| N1 | C6 | C11 | C8 | 0.3° | 0.0° |
| C6 | N1 | C7 | H11 | 178.3° | 180.0° |
| N1 | C6 | N | H10 | 133.9° | 180.0° |
| N1 | C7 | N2 | H11 | 180.0° | 180.0° |
| N1 | C7 | N2 | C8 | 0.2° | 0.0° |
| C7 | N1 | C6 | C11 | 1.9° | 0.0° |
| C7 | N2 | C8 | N3 | 176.0° | 180.0° |
| C7 | N2 | C8 | C11 | 2.1° | 0.0° |
| N2 | C8 | N3 | C11 | 178.3° | 180.0° |
| N2 | C8 | N3 | C9 | 177.7° | 180.0° |
| N2 | C8 | C11 | C10 | 177.9° | 180.0° |
| N2 | C8 | C11 | C6 | 1.8° | 0.0° |
| N2 | C8 | N3 | H1 | 2.3° | 0.0° |
| C8 | N2 | C7 | H11 | 179.8° | 180.0° |
| C8 | N3 | C9 | H1 | 180.0° | 180.0° |
| C8 | N3 | C9 | C10 | 0.5° | 0.0° |
| N3 | C8 | C11 | C10 | 0.5° | 0.0° |
| N3 | C8 | C11 | C6 | 176.5° | 180.0° |
| C8 | N3 | C9 | H12 | 179.5° | 180.0° |
| N3 | C9 | C10 | H12 | 180.0° | 179.9° |
| N3 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | N3 | C8 | C11 | 0.6° | 0.0° |
| N3 | C9 | C10 | H13 | 179.8° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 174.7° | 180.0° |
| C9 | C10 | C11 | C8 | 0.2° | 0.0° |
| C10 | C9 | N3 | H1 | 179.5° | 180.0° |
| C10 | C11 | C6 | C8 | 174.3° | 180.0° |
| C11 | C10 | C9 | H12 | 179.8° | 180.0° |
| C6 | C11 | C10 | H13 | 5.2° | 0.0° |
| C11 | C6 | N | H10 | 43.9° | 0.0° |
| C11 | C8 | N3 | H1 | 179.4° | 180.0° |
| C8 | C11 | C10 | H13 | 179.8° | 180.0° |
| H1 | N3 | C9 | H12 | 0.5° | 0.1° |
| H7 | C4 | C5 | H9 | 0.1° | 145.0° |
| H7 | C4 | C5 | H8 | 140.9° | 0.0° |
| H7 | C4 | C3 | H5 | 3.4° | 145.0° |
| H6 | C4 | C5 | H9 | 140.9° | 0.0° |
| H6 | C4 | C5 | H8 | 0.1° | 144.9° |
| H6 | C4 | C3 | H5 | 144.3° | 0.0° |
| H9 | C5 | C3 | H5 | 3.2° | 0.1° |
| H8 | C5 | C3 | H5 | 144.2° | 145.0° |
| H13 | C10 | C9 | H12 | 0.2° | 0.0° |
| H | C1 | C2 | H4 | 62.2° | 175.0° |
| H | C1 | C2 | H3 | 56.1° | 65.0° |
| H | C1 | N | H10 | 107.7° | 144.9° |
| H4 | C2 | C3 | H5 | 179.0° | 149.4° |
| H3 | C2 | C3 | H5 | 62.6° | 90.7° |
