A1AJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| N | C | sing | 1.35Å | 1.35Å | |
| C1 | N | sing | 1.40Å | 1.41Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | N1 | sing | 1.31Å | 1.34Å | Aromatic |
| N1 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N3 | C4 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.42Å | Aromatic |
| C3 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | CL | sing | 1.74Å | 1.75Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 124.5° | 120.0° |
| O | C | C7 | 120.9° | 120.0° |
| C | N | C1 | 127.9° | 120.0° |
| N | C | C7 | 114.4° | 120.0° |
| C | N | H1 | 116.0° | 120.0° |
| N | C1 | C2 | 122.4° | 120.3° |
| N | C1 | C6 | 119.4° | 120.3° |
| C1 | N | H1 | 116.0° | 119.9° |
| C1 | C2 | N1 | 125.6° | 121.5° |
| C2 | C1 | C6 | 118.2° | 119.4° |
| C1 | C2 | H2 | 117.2° | 119.3° |
| C2 | N1 | C3 | 113.8° | 121.7° |
| N1 | C2 | H2 | 117.2° | 119.2° |
| N1 | C3 | N2 | 126.5° | 133.4° |
| N1 | C3 | C5 | 126.4° | 120.1° |
| C3 | N2 | N3 | 111.2° | 109.2° |
| N2 | C3 | C5 | 107.1° | 106.5° |
| C3 | N2 | H | 124.4° | 125.4° |
| N2 | N3 | C4 | 106.3° | 110.1° |
| N3 | N2 | H | 124.4° | 125.4° |
| N3 | C4 | C5 | 111.2° | 107.7° |
| N3 | C4 | H3 | 124.4° | 126.1° |
| C4 | C5 | C3 | 104.2° | 106.5° |
| C4 | C5 | C6 | 137.6° | 134.1° |
| C5 | C4 | H3 | 124.4° | 126.2° |
| C3 | C5 | C6 | 118.1° | 119.4° |
| C5 | C6 | C1 | 117.9° | 118.0° |
| C5 | C6 | H4 | 121.0° | 121.0° |
| C1 | C6 | H4 | 121.1° | 121.1° |
| C | C7 | C8 | 118.9° | 121.0° |
| C | C7 | C11 | 123.3° | 120.9° |
| C7 | C8 | C9 | 118.7° | 119.0° |
| C8 | C7 | C11 | 117.7° | 118.1° |
| C7 | C8 | H5 | 120.6° | 120.5° |
| C8 | C9 | N4 | 123.9° | 121.0° |
| C9 | C8 | H5 | 120.7° | 120.5° |
| C8 | C9 | H6 | 118.1° | 119.5° |
| C9 | N4 | C10 | 117.1° | 122.1° |
| N4 | C9 | H6 | 118.0° | 119.5° |
| N4 | C10 | C11 | 123.0° | 120.9° |
| N4 | C10 | H7 | 118.5° | 119.6° |
| C10 | C11 | C7 | 119.5° | 118.9° |
| C10 | C11 | CL | 119.0° | 120.6° |
| C11 | C10 | H7 | 118.5° | 119.5° |
| C7 | C11 | CL | 121.5° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | C7 | 175.4° | 180.0° |
| O | C | N | C1 | 7.7° | 4.7° |
| O | C | C7 | C8 | 128.2° | 179.9° |
| O | C | C7 | C11 | 54.9° | 0.3° |
| O | C | N | H1 | 172.3° | 175.3° |
| C | N | C1 | H1 | 180.0° | 180.0° |
| C | N | C1 | C2 | 45.1° | 145.0° |
| C | N | C1 | C6 | 135.0° | 35.0° |
| N | C | C7 | C8 | 56.2° | 0.1° |
| N | C | C7 | C11 | 120.6° | 179.7° |
| N | C1 | C2 | C6 | 179.9° | 180.0° |
| N | C1 | C2 | N1 | 178.6° | 180.0° |
| N | C1 | C6 | C5 | 179.8° | 180.0° |
| C1 | N | C | C7 | 167.7° | 175.3° |
| N | C1 | C6 | H4 | 0.2° | 0.0° |
| N | C1 | C2 | H2 | 1.4° | 0.0° |
| C1 | C2 | N1 | H2 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 0.7° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| C2 | C1 | N | H1 | 134.9° | 35.0° |
| C2 | N1 | C3 | N2 | 177.6° | 180.0° |
| C2 | N1 | C3 | C5 | 1.1° | 0.1° |
| N1 | C2 | C1 | C6 | 1.3° | 0.0° |
| N1 | C3 | N2 | C5 | 178.9° | 180.0° |
| N1 | C3 | N2 | N3 | 179.5° | 179.9° |
| N1 | C3 | C5 | C4 | 179.7° | 179.9° |
| N1 | C3 | C5 | C6 | 2.2° | 0.1° |
| C3 | N1 | C2 | H2 | 179.3° | 180.0° |
| N1 | C3 | N2 | H | 0.5° | 0.1° |
| C3 | N2 | N3 | H | 180.0° | 180.0° |
| C3 | N2 | N3 | C4 | 0.1° | 0.0° |
| N2 | C3 | C5 | C4 | 0.8° | 0.0° |
| N2 | C3 | C5 | C6 | 176.8° | 180.0° |
| N2 | N3 | C4 | C5 | 0.5° | 0.0° |
| N3 | N2 | C3 | C5 | 0.6° | 0.0° |
| N2 | N3 | C4 | H3 | 179.5° | 180.0° |
| N3 | C4 | C5 | H3 | 180.0° | 180.0° |
| N3 | C4 | C5 | C3 | 0.8° | 0.0° |
| N3 | C4 | C5 | C6 | 176.0° | 180.0° |
| C4 | N3 | N2 | H | 180.0° | 180.0° |
| C4 | C5 | C3 | C6 | 177.6° | 180.0° |
| C4 | C5 | C6 | C1 | 177.9° | 180.0° |
| C4 | C5 | C6 | H4 | 2.1° | 0.0° |
| C3 | C5 | C6 | C1 | 1.4° | 0.0° |
| C3 | C5 | C4 | H3 | 179.2° | 180.0° |
| C3 | C5 | C6 | H4 | 178.6° | 180.0° |
| C5 | C3 | N2 | H | 179.4° | 180.0° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H3 | 4.0° | 0.0° |
| C6 | C1 | N | H1 | 45.1° | 145.0° |
| C6 | C1 | C2 | H2 | 178.7° | 180.0° |
| C | C7 | C8 | C11 | 177.1° | 179.6° |
| C | C7 | C8 | C9 | 176.2° | 179.7° |
| C | C7 | C11 | C10 | 175.3° | 179.7° |
| C | C7 | C11 | CL | 7.0° | 0.3° |
| C | C7 | C8 | H5 | 3.8° | 0.4° |
| C7 | C | N | H1 | 12.4° | 4.7° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | N4 | 0.0° | 0.0° |
| C8 | C7 | C11 | C10 | 1.6° | 0.0° |
| C8 | C7 | C11 | CL | 176.0° | 179.9° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C8 | C9 | N4 | H6 | 180.0° | 180.0° |
| C8 | C9 | N4 | C10 | 0.2° | 0.1° |
| C9 | C8 | C7 | C11 | 0.9° | 0.1° |
| C9 | N4 | C10 | C11 | 0.6° | 0.1° |
| N4 | C9 | C8 | H5 | 180.0° | 179.9° |
| C9 | N4 | C10 | H7 | 179.4° | 180.0° |
| N4 | C10 | C11 | H7 | 180.0° | 180.0° |
| N4 | C10 | C11 | C7 | 1.5° | 0.0° |
| N4 | C10 | C11 | CL | 176.2° | 180.0° |
| C10 | N4 | C9 | H6 | 179.8° | 180.0° |
| C10 | C11 | C7 | CL | 177.6° | 180.0° |
| C11 | C7 | C8 | H5 | 179.1° | 180.0° |
| C7 | C11 | C10 | H7 | 178.5° | 180.0° |
| CL | C11 | C10 | H7 | 3.8° | 0.0° |
| H5 | C8 | C9 | H6 | 0.0° | 0.1° |
