A1BQG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| N3 | C11 | sing | 1.39Å | 1.34Å | |
| C12 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C12 | sing | 1.54Å | 1.53Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | 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) |
| N | C | O | 122.9° | 120.0° |
| N | C | C1 | 116.1° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 120.9° | 120.0° |
| C | C1 | C2 | 111.9° | 109.5° |
| C | C1 | C12 | 113.6° | 109.4° |
| C | C1 | H | 107.7° | 109.5° |
| C1 | C2 | C3 | 111.3° | 109.5° |
| C2 | C1 | C12 | 108.5° | 109.3° |
| C1 | C2 | H4 | 109.0° | 109.5° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C2 | C1 | H | 107.4° | 109.5° |
| C2 | C3 | C4 | 110.9° | 109.3° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C3 | C2 | H3 | 109.0° | 109.4° |
| C3 | C4 | N1 | 111.4° | 108.8° |
| C3 | C4 | H8 | 109.0° | 109.6° |
| C3 | C4 | H7 | 109.0° | 109.6° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | N1 | C5 | 125.2° | 120.6° |
| C4 | N1 | C12 | 114.8° | 118.7° |
| N1 | C4 | H8 | 109.0° | 109.6° |
| N1 | C4 | H7 | 109.0° | 109.6° |
| N1 | C5 | O1 | 122.3° | 120.0° |
| N1 | C5 | C6 | 115.0° | 120.0° |
| C5 | N1 | C12 | 119.7° | 120.7° |
| O1 | C5 | C6 | 122.6° | 120.0° |
| C5 | C6 | C7 | 113.0° | 109.5° |
| C5 | C6 | H10 | 108.6° | 109.5° |
| C5 | C6 | H9 | 108.6° | 109.5° |
| C6 | C7 | C8 | 119.7° | 120.4° |
| C6 | C7 | C11 | 122.3° | 120.5° |
| C7 | C6 | H10 | 108.6° | 109.5° |
| C7 | C6 | H9 | 108.6° | 109.5° |
| C7 | C8 | C9 | 120.4° | 118.5° |
| C8 | C7 | C11 | 117.3° | 119.1° |
| C7 | C8 | H11 | 119.8° | 120.8° |
| C8 | C9 | C10 | 118.4° | 119.3° |
| C9 | C8 | H11 | 119.8° | 120.7° |
| C8 | C9 | H12 | 120.8° | 120.4° |
| C9 | C10 | N2 | 123.8° | 120.9° |
| C9 | C10 | H13 | 118.1° | 119.5° |
| C10 | C9 | H12 | 120.8° | 120.4° |
| C10 | N2 | C11 | 118.7° | 121.6° |
| N2 | C10 | H13 | 118.1° | 119.6° |
| N2 | C11 | C7 | 121.3° | 120.6° |
| N2 | C11 | N3 | 117.0° | 119.7° |
| C7 | C11 | N3 | 121.6° | 119.7° |
| C11 | N3 | H14 | 109.5° | 120.0° |
| C11 | N3 | H15 | 109.5° | 120.0° |
| N1 | C12 | C1 | 108.5° | 108.5° |
| N1 | C12 | H17 | 109.7° | 109.6° |
| N1 | C12 | H16 | 109.7° | 109.5° |
| C1 | C12 | H17 | 109.7° | 109.7° |
| C1 | C12 | H16 | 109.7° | 109.9° |
| C12 | C1 | H | 107.5° | 109.7° |
| H14 | N3 | H15 | 109.5° | 119.9° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H17 | C12 | H16 | 109.5° | 109.6° |
| H1 | N | H2 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.5° | 180.0° |
| N | C | C1 | C2 | 68.6° | 180.0° |
| N | C | C1 | C12 | 54.7° | 60.3° |
| N | C | C1 | H | 173.6° | 59.9° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 112.9° | 0.0° |
| O | C | C1 | C12 | 123.9° | 119.7° |
| O | C | C1 | H | 5.0° | 120.1° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C12 | 126.1° | 119.8° |
| C | C1 | C2 | H | 118.0° | 120.1° |
| C | C1 | C2 | C3 | 175.5° | 178.7° |
| C | C1 | C12 | N1 | 174.7° | 174.7° |
| C | C1 | C12 | H | 119.0° | 120.1° |
| C | C1 | C2 | H4 | 55.2° | 61.3° |
| C | C1 | C2 | H3 | 64.2° | 58.7° |
| C | C1 | C12 | H17 | 54.9° | 65.6° |
| C | C1 | C12 | H16 | 65.4° | 55.0° |
| C1 | C | N | H1 | 178.5° | 0.0° |
| C1 | C | N | H2 | 1.4° | 179.9° |
| C1 | C2 | C3 | H4 | 120.3° | 120.1° |
| C1 | C2 | C3 | H3 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 53.0° | 61.4° |
| C2 | C1 | C12 | N1 | 60.2° | 54.9° |
| C2 | C1 | C12 | H | 115.9° | 120.0° |
| C1 | C2 | C3 | H6 | 67.3° | 178.7° |
| C1 | C2 | C3 | H5 | 173.2° | 58.6° |
| C1 | C2 | H4 | H3 | 119.1° | 120.0° |
| C2 | C1 | C12 | H17 | 180.0° | 174.6° |
| C2 | C1 | C12 | H16 | 59.7° | 64.9° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 49.5° | 54.7° |
| C3 | C2 | C1 | C12 | 58.4° | 61.5° |
| C2 | C3 | C4 | H8 | 169.8° | 65.2° |
| C2 | C3 | C4 | H7 | 70.8° | 174.5° |
| C2 | C3 | H6 | H5 | 119.4° | 120.1° |
| C3 | C2 | H4 | H3 | 119.2° | 119.9° |
| C3 | C2 | C1 | H | 57.5° | 58.6° |
| C3 | C4 | N1 | H8 | 120.3° | 119.9° |
| C3 | C4 | N1 | H7 | 120.3° | 119.9° |
| C3 | C4 | N1 | C5 | 118.1° | 126.4° |
| C3 | C4 | N1 | C12 | 55.1° | 53.9° |
| C3 | C4 | H8 | H7 | 119.1° | 120.3° |
| C4 | C3 | H6 | H5 | 119.4° | 120.1° |
| C4 | C3 | C2 | H4 | 173.3° | 58.7° |
| C4 | C3 | C2 | H3 | 67.3° | 178.6° |
| C4 | N1 | C5 | C12 | 172.9° | 179.7° |
| C4 | N1 | C5 | O1 | 171.5° | 180.0° |
| C4 | N1 | C5 | C6 | 13.2° | 0.1° |
| C4 | N1 | C12 | C1 | 60.4° | 53.9° |
| N1 | C4 | H8 | H7 | 119.1° | 120.3° |
| N1 | C4 | C3 | H6 | 70.7° | 174.7° |
| N1 | C4 | C3 | H5 | 169.8° | 65.3° |
| C4 | N1 | C12 | H17 | 179.8° | 173.7° |
| C4 | N1 | C12 | H16 | 59.4° | 66.0° |
| N1 | C5 | O1 | C6 | 174.9° | 179.9° |
| N1 | C5 | C6 | C7 | 166.7° | 180.0° |
| C5 | N1 | C12 | C1 | 113.2° | 126.4° |
| C5 | N1 | C4 | H8 | 2.2° | 113.7° |
| C5 | N1 | C4 | H7 | 121.6° | 6.6° |
| N1 | C5 | C6 | H10 | 72.8° | 60.0° |
| N1 | C5 | C6 | H9 | 46.2° | 60.0° |
| C5 | N1 | C12 | H17 | 6.6° | 6.7° |
| C5 | N1 | C12 | H16 | 126.9° | 113.6° |
| O1 | C5 | C6 | C7 | 18.1° | 0.0° |
| O1 | C5 | N1 | C12 | 15.6° | 0.3° |
| O1 | C5 | C6 | H10 | 102.5° | 120.0° |
| O1 | C5 | C6 | H9 | 138.6° | 120.0° |
| C5 | C6 | C7 | H10 | 120.5° | 120.0° |
| C5 | C6 | C7 | H9 | 120.5° | 120.0° |
| C5 | C6 | C7 | C8 | 80.5° | 94.9° |
| C5 | C6 | C7 | C11 | 108.6° | 84.7° |
| C6 | C5 | N1 | C12 | 159.7° | 179.7° |
| C5 | C6 | H10 | H9 | 118.4° | 120.0° |
| C6 | C7 | C8 | C11 | 171.3° | 179.7° |
| C6 | C7 | C8 | C9 | 168.8° | 180.0° |
| C6 | C7 | C11 | N2 | 170.4° | 180.0° |
| C6 | C7 | C11 | N3 | 5.8° | 0.0° |
| C7 | C6 | H10 | H9 | 118.4° | 120.0° |
| C6 | C7 | C8 | H11 | 11.2° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.7° | 0.1° |
| C8 | C7 | C11 | N2 | 0.7° | 0.3° |
| C8 | C7 | C11 | N3 | 176.9° | 179.7° |
| C8 | C7 | C6 | H10 | 159.0° | 145.0° |
| C8 | C7 | C6 | H9 | 40.0° | 25.1° |
| C7 | C8 | C9 | H12 | 178.3° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | N2 | 1.1° | 0.2° |
| C9 | C8 | C7 | C11 | 2.5° | 0.3° |
| C8 | C9 | C10 | H13 | 178.9° | 180.0° |
| C9 | C10 | N2 | H13 | 180.0° | 179.7° |
| C9 | C10 | N2 | C11 | 2.9° | 0.3° |
| C10 | C9 | C8 | H11 | 178.3° | 180.0° |
| C10 | N2 | C11 | C7 | 2.0° | 0.0° |
| C10 | N2 | C11 | N3 | 174.4° | 180.0° |
| N2 | C10 | C9 | H12 | 178.9° | 179.7° |
| N2 | C11 | C7 | N3 | 176.2° | 179.9° |
| N2 | C11 | N3 | H14 | 0.0° | 180.0° |
| N2 | C11 | N3 | H15 | 120.0° | 0.1° |
| C11 | N2 | C10 | H13 | 177.1° | 180.0° |
| C7 | C11 | N3 | H14 | 176.4° | 0.0° |
| C7 | C11 | N3 | H15 | 63.6° | 180.0° |
| C11 | C7 | C6 | H10 | 11.9° | 35.3° |
| C11 | C7 | C6 | H9 | 130.8° | 155.3° |
| C11 | C7 | C8 | H11 | 177.5° | 179.8° |
| C11 | N3 | H14 | H15 | 120.0° | 180.0° |
| N1 | C12 | C1 | H17 | 119.8° | 119.7° |
| N1 | C12 | C1 | H16 | 119.8° | 119.8° |
| C12 | N1 | C4 | H8 | 175.4° | 66.0° |
| C12 | N1 | C4 | H7 | 65.2° | 173.8° |
| N1 | C12 | H17 | H16 | 120.5° | 120.2° |
| N1 | C12 | C1 | H | 55.7° | 65.1° |
| C12 | C1 | C2 | H4 | 178.7° | 58.6° |
| C12 | C1 | C2 | H3 | 61.8° | 178.5° |
| C1 | C12 | H17 | H16 | 120.5° | 120.7° |
| H8 | C4 | C3 | H6 | 49.6° | 54.8° |
| H8 | C4 | C3 | H5 | 70.0° | 174.9° |
| H7 | C4 | C3 | H6 | 169.0° | 65.5° |
| H7 | C4 | C3 | H5 | 49.5° | 54.6° |
| H11 | C8 | C9 | H12 | 1.7° | 0.1° |
| H13 | C10 | C9 | H12 | 1.1° | 0.0° |
| H6 | C3 | C2 | H4 | 53.0° | 61.2° |
| H6 | C3 | C2 | H3 | 172.5° | 58.6° |
| H5 | C3 | C2 | H4 | 66.5° | 178.7° |
| H5 | C3 | C2 | H3 | 53.0° | 61.4° |
| H4 | C2 | C1 | H | 62.8° | 178.7° |
| H3 | C2 | C1 | H | 177.8° | 61.4° |
| H17 | C12 | C1 | H | 64.1° | 54.5° |
| H16 | C12 | C1 | H | 175.6° | 175.1° |
