A1BQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | C4 | sing | 1.33Å | 1.36Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.36Å | Aromatic |
| C12 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | C14 | sing | 1.53Å | 1.54Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.3° | 120.0° |
| N | C | C1 | 116.6° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| O | C | C1 | 121.0° | 120.0° |
| C | C1 | C2 | 111.8° | 109.6° |
| C | C1 | C14 | 111.8° | 109.5° |
| C | C1 | H | 108.7° | 109.7° |
| C1 | C2 | C3 | 110.2° | 108.4° |
| C2 | C1 | C14 | 107.4° | 108.5° |
| C1 | C2 | H5 | 109.3° | 109.6° |
| C1 | C2 | H4 | 109.3° | 109.7° |
| C2 | C1 | H | 108.5° | 109.6° |
| C2 | C3 | C4 | 115.9° | 109.9° |
| C2 | C3 | H7 | 107.8° | 109.4° |
| C2 | C3 | H6 | 107.8° | 109.3° |
| C3 | C2 | H5 | 109.3° | 109.7° |
| C3 | C2 | H4 | 109.3° | 109.7° |
| C3 | C4 | O1 | 119.9° | 118.3° |
| C3 | C4 | N1 | 117.6° | 123.5° |
| C4 | C3 | H7 | 107.8° | 109.4° |
| C4 | C3 | H6 | 107.9° | 109.4° |
| O1 | C4 | N1 | 122.4° | 118.2° |
| C4 | N1 | C5 | 119.2° | 118.0° |
| C4 | N1 | C14 | 126.6° | 124.1° |
| N1 | C5 | C6 | 113.0° | 109.4° |
| C5 | N1 | C14 | 114.1° | 118.0° |
| N1 | C5 | H8 | 108.6° | 109.5° |
| N1 | C5 | H9 | 108.6° | 109.5° |
| C5 | C6 | C7 | 121.6° | 120.1° |
| C5 | C6 | C13 | 121.1° | 120.1° |
| C6 | C5 | H8 | 108.6° | 109.4° |
| C6 | C5 | H9 | 108.6° | 109.5° |
| C6 | C7 | C8 | 121.3° | 120.7° |
| C7 | C6 | C13 | 117.3° | 119.7° |
| C6 | C7 | H10 | 119.4° | 119.6° |
| C7 | C8 | C9 | 120.6° | 120.5° |
| C8 | C7 | H10 | 119.3° | 119.7° |
| C7 | C8 | H11 | 119.7° | 119.8° |
| C8 | C9 | C10 | 120.2° | 119.8° |
| C9 | C8 | H11 | 119.6° | 119.7° |
| C8 | C9 | H12 | 119.9° | 120.1° |
| C9 | C10 | C11 | 135.4° | 134.0° |
| C9 | C10 | C13 | 118.1° | 120.0° |
| C10 | C9 | H12 | 119.9° | 120.1° |
| C10 | C11 | C12 | 107.0° | 107.0° |
| C11 | C10 | C13 | 106.5° | 106.0° |
| C10 | C11 | H13 | 126.5° | 126.5° |
| C11 | C12 | N2 | 110.1° | 109.9° |
| C11 | C12 | H14 | 124.9° | 125.0° |
| C12 | C11 | H13 | 126.5° | 126.5° |
| C12 | N2 | C13 | 108.6° | 109.9° |
| C12 | N2 | H1 | 125.7° | 125.0° |
| N2 | C12 | H14 | 124.9° | 125.0° |
| N2 | C13 | C6 | 129.8° | 133.5° |
| N2 | C13 | C10 | 107.7° | 107.2° |
| C13 | N2 | H1 | 125.7° | 125.1° |
| C6 | C13 | C10 | 122.4° | 119.3° |
| N1 | C14 | C1 | 112.4° | 110.4° |
| N1 | C14 | H16 | 108.7° | 109.3° |
| N1 | C14 | H15 | 108.7° | 109.3° |
| C1 | C14 | H16 | 108.7° | 109.0° |
| C1 | C14 | H15 | 108.7° | 109.5° |
| C14 | C1 | H | 108.6° | 109.8° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.7° |
| H16 | C14 | H15 | 109.5° | 109.3° |
| H2 | N | H3 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 177.4° | 179.9° |
| N | C | C1 | C2 | 57.7° | 60.1° |
| N | C | C1 | C14 | 62.7° | 179.0° |
| N | C | C1 | H | 177.5° | 60.4° |
| C | N | H2 | H3 | 180.0° | 179.9° |
| O | C | C1 | C2 | 124.8° | 120.0° |
| O | C | C1 | C14 | 114.8° | 1.0° |
| O | C | C1 | H | 5.0° | 119.5° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H3 | 180.0° | 0.1° |
| C | C1 | C2 | C14 | 122.9° | 119.6° |
| C | C1 | C2 | H | 119.9° | 120.5° |
| C | C1 | C2 | C3 | 175.3° | 172.7° |
| C | C1 | C14 | N1 | 172.7° | 170.7° |
| C | C1 | C14 | H | 119.9° | 120.5° |
| C | C1 | C2 | H5 | 55.2° | 67.5° |
| C | C1 | C2 | H4 | 64.5° | 53.0° |
| C | C1 | C14 | H16 | 66.8° | 69.2° |
| C | C1 | C14 | H15 | 52.3° | 50.3° |
| C1 | C | N | H2 | 177.4° | 0.1° |
| C1 | C | N | H3 | 2.5° | 180.0° |
| C1 | C2 | C3 | H5 | 120.1° | 119.7° |
| C1 | C2 | C3 | H4 | 120.1° | 119.7° |
| C1 | C2 | C3 | C4 | 42.6° | 48.9° |
| C2 | C1 | C14 | N1 | 49.8° | 51.1° |
| C2 | C1 | C14 | H | 117.2° | 119.8° |
| C1 | C2 | C3 | H7 | 78.3° | 169.1° |
| C1 | C2 | C3 | H6 | 163.5° | 71.2° |
| C1 | C2 | H5 | H4 | 119.6° | 120.5° |
| C2 | C1 | C14 | H16 | 170.3° | 171.1° |
| C2 | C1 | C14 | H15 | 70.6° | 69.3° |
| C2 | C3 | C4 | H7 | 120.9° | 120.2° |
| C2 | C3 | C4 | H6 | 120.9° | 120.1° |
| C2 | C3 | C4 | O1 | 167.3° | 162.4° |
| C2 | C3 | C4 | N1 | 9.7° | 17.5° |
| C3 | C2 | C1 | C14 | 61.8° | 67.7° |
| C2 | C3 | H7 | H6 | 117.1° | 119.8° |
| C3 | C2 | H5 | H4 | 119.7° | 120.6° |
| C3 | C2 | C1 | H | 55.4° | 52.2° |
| C3 | C4 | O1 | N1 | 176.8° | 179.9° |
| C3 | C4 | N1 | C5 | 173.0° | 177.8° |
| C3 | C4 | N1 | C14 | 2.7° | 2.4° |
| C4 | C3 | H7 | H6 | 117.1° | 119.8° |
| C4 | C3 | C2 | H5 | 162.7° | 70.8° |
| C4 | C3 | C2 | H4 | 77.6° | 168.6° |
| O1 | C4 | N1 | C5 | 3.9° | 2.3° |
| O1 | C4 | N1 | C14 | 179.6° | 177.5° |
| O1 | C4 | C3 | H7 | 71.8° | 42.2° |
| O1 | C4 | C3 | H6 | 46.4° | 77.6° |
| C4 | N1 | C5 | C14 | 176.2° | 179.8° |
| C4 | N1 | C5 | C6 | 90.8° | 90.1° |
| C4 | N1 | C14 | C1 | 18.8° | 19.5° |
| C4 | N1 | C5 | H8 | 29.7° | 150.0° |
| C4 | N1 | C5 | H9 | 148.7° | 29.9° |
| N1 | C4 | C3 | H7 | 111.2° | 137.7° |
| N1 | C4 | C3 | H6 | 130.6° | 102.5° |
| C4 | N1 | C14 | H16 | 139.2° | 139.3° |
| C4 | N1 | C14 | H15 | 101.7° | 101.1° |
| N1 | C5 | C6 | H8 | 120.5° | 120.0° |
| N1 | C5 | C6 | H9 | 120.5° | 120.0° |
| N1 | C5 | C6 | C7 | 7.6° | 100.0° |
| N1 | C5 | C6 | C13 | 172.5° | 79.7° |
| C5 | N1 | C14 | C1 | 165.3° | 160.7° |
| N1 | C5 | H8 | H9 | 118.4° | 120.0° |
| C5 | N1 | C14 | H16 | 44.9° | 40.9° |
| C5 | N1 | C14 | H15 | 74.2° | 78.7° |
| C5 | C6 | C7 | C13 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 178.8° | 180.0° |
| C5 | C6 | C13 | N2 | 3.0° | 0.0° |
| C5 | C6 | C13 | C10 | 177.9° | 180.0° |
| C6 | C5 | N1 | C14 | 92.9° | 89.7° |
| C6 | C5 | H8 | H9 | 118.4° | 120.0° |
| C5 | C6 | C7 | H10 | 1.2° | 0.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C6 | C13 | N2 | 177.1° | 179.7° |
| C7 | C6 | C13 | C10 | 2.1° | 0.2° |
| C7 | C6 | C5 | H8 | 128.1° | 140.0° |
| C7 | C6 | C5 | H9 | 112.9° | 20.0° |
| C6 | C7 | C8 | H11 | 179.7° | 180.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.2° |
| C8 | C7 | C6 | C13 | 1.1° | 0.3° |
| C7 | C8 | C9 | H12 | 179.2° | 179.9° |
| C8 | C9 | C10 | H12 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 178.7° | 179.7° |
| C8 | C9 | C10 | C13 | 0.1° | 0.2° |
| C9 | C8 | C7 | H10 | 179.7° | 179.9° |
| C9 | C10 | C11 | C13 | 178.8° | 179.9° |
| C9 | C10 | C11 | C12 | 177.7° | 180.0° |
| C9 | C10 | C13 | N2 | 177.7° | 180.0° |
| C9 | C10 | C13 | C6 | 1.6° | 0.0° |
| C10 | C9 | C8 | H11 | 179.2° | 179.8° |
| C9 | C10 | C11 | H13 | 2.3° | 0.1° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C10 | C11 | C12 | N2 | 0.5° | 0.0° |
| C11 | C10 | C13 | N2 | 1.3° | 0.0° |
| C11 | C10 | C13 | C6 | 179.4° | 179.9° |
| C10 | C11 | C12 | H14 | 179.4° | 179.9° |
| C11 | C10 | C9 | H12 | 1.2° | 0.1° |
| C11 | C12 | N2 | H14 | 180.0° | 179.9° |
| C11 | C12 | N2 | C13 | 0.3° | 0.0° |
| C12 | C11 | C10 | C13 | 1.1° | 0.0° |
| C11 | C12 | N2 | H1 | 179.7° | 179.9° |
| C12 | N2 | C13 | H1 | 180.0° | 179.9° |
| C12 | N2 | C13 | C6 | 179.7° | 180.0° |
| C12 | N2 | C13 | C10 | 1.0° | 0.0° |
| N2 | C12 | C11 | H13 | 179.5° | 179.9° |
| N2 | C13 | C6 | C10 | 179.2° | 180.0° |
| C13 | N2 | C12 | H14 | 179.7° | 179.9° |
| C13 | C6 | C5 | H8 | 51.9° | 40.3° |
| C13 | C6 | C5 | H9 | 67.0° | 160.3° |
| C13 | C6 | C7 | H10 | 178.8° | 179.7° |
| C6 | C13 | N2 | H1 | 0.3° | 0.1° |
| C10 | C13 | N2 | H1 | 179.0° | 179.9° |
| C13 | C10 | C11 | H13 | 178.9° | 179.9° |
| C13 | C10 | C9 | H12 | 179.9° | 179.9° |
| N1 | C14 | C1 | H16 | 120.4° | 120.1° |
| N1 | C14 | C1 | H15 | 120.4° | 120.4° |
| C14 | N1 | C5 | H8 | 146.5° | 30.2° |
| C14 | N1 | C5 | H9 | 27.6° | 150.3° |
| N1 | C14 | H16 | H15 | 118.6° | 119.6° |
| N1 | C14 | C1 | H | 67.3° | 68.8° |
| C14 | C1 | C2 | H5 | 178.1° | 52.1° |
| C14 | C1 | C2 | H4 | 58.4° | 172.6° |
| C1 | C14 | H16 | H15 | 118.7° | 119.7° |
| H10 | C7 | C8 | H11 | 0.3° | 0.1° |
| H11 | C8 | C9 | H12 | 0.8° | 0.1° |
| H7 | C3 | C2 | H5 | 41.8° | 49.4° |
| H7 | C3 | C2 | H4 | 161.5° | 71.2° |
| H6 | C3 | C2 | H5 | 76.4° | 169.1° |
| H6 | C3 | C2 | H4 | 43.4° | 48.6° |
| H5 | C2 | C1 | H | 64.7° | 172.0° |
| H4 | C2 | C1 | H | 175.6° | 67.5° |
| H16 | C14 | C1 | H | 53.1° | 51.3° |
| H15 | C14 | C1 | H | 172.2° | 170.8° |
| H1 | N2 | C12 | H14 | 0.3° | 0.1° |
| H14 | C12 | C11 | H13 | 0.5° | 0.1° |
