A1BXG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | doub | 1.30Å | 1.33Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | N3 | doub | 1.34Å | 1.37Å | Aromatic |
| N3 | C10 | sing | 1.31Å | 1.33Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C14 | sing | 1.51Å | 1.50Å | |
| C2 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | C13 | sing | 1.42Å | 1.44Å | Aromatic |
| C9 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 125.5° | 125.5° |
| C1 | C2 | N2 | 124.1° | 125.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | N1 | C3 | 106.5° | 109.2° |
| N1 | C2 | N2 | 110.4° | 109.0° |
| N1 | C3 | C4 | 108.0° | 107.6° |
| N1 | C3 | C5 | 123.9° | 126.2° |
| C3 | C4 | N2 | 107.0° | 106.7° |
| C4 | C3 | C5 | 128.0° | 126.2° |
| C3 | C4 | H4 | 126.5° | 126.7° |
| C4 | N2 | C2 | 108.1° | 107.5° |
| N2 | C4 | H4 | 126.5° | 126.7° |
| C4 | N2 | H5 | 126.0° | 126.2° |
| C3 | C5 | C6 | 118.0° | 120.4° |
| C3 | C5 | C13 | 122.9° | 120.4° |
| C5 | C6 | C7 | 121.1° | 120.6° |
| C6 | C5 | C13 | 119.1° | 119.2° |
| C5 | C6 | H6 | 119.5° | 119.7° |
| C6 | C7 | C8 | 121.9° | 121.2° |
| C7 | C6 | H6 | 119.5° | 119.7° |
| C6 | C7 | H7 | 119.1° | 119.4° |
| C7 | C8 | C9 | 118.8° | 120.1° |
| C7 | C8 | C14 | 120.3° | 119.9° |
| C8 | C7 | H7 | 119.1° | 119.4° |
| C8 | C9 | N3 | 118.7° | 121.0° |
| C9 | C8 | C14 | 120.8° | 119.9° |
| C8 | C9 | C13 | 120.0° | 119.3° |
| C9 | N3 | C10 | 118.2° | 121.4° |
| N3 | C9 | C13 | 121.3° | 119.8° |
| N3 | C10 | C11 | 124.3° | 121.7° |
| N3 | C10 | H8 | 117.8° | 119.2° |
| C10 | C11 | C12 | 118.4° | 119.9° |
| C11 | C10 | H8 | 117.8° | 119.1° |
| C10 | C11 | H9 | 120.8° | 120.1° |
| C11 | C12 | C13 | 119.8° | 118.2° |
| C12 | C11 | H9 | 120.8° | 120.1° |
| C11 | C12 | H10 | 120.1° | 120.9° |
| C12 | C13 | C5 | 122.8° | 121.3° |
| C12 | C13 | C9 | 118.0° | 119.1° |
| C13 | C12 | H10 | 120.1° | 120.9° |
| C8 | C14 | H12 | 109.5° | 109.5° |
| C8 | C14 | H11 | 109.5° | 109.4° |
| C8 | C14 | H13 | 109.5° | 109.4° |
| C2 | N2 | H5 | 126.0° | 126.3° |
| C5 | C13 | C9 | 119.1° | 119.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H12 | C14 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | N2 | 179.6° | 180.0° |
| C1 | C2 | N1 | C3 | 179.6° | 180.0° |
| C1 | C2 | N2 | C4 | 179.9° | 180.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | N2 | H5 | 0.1° | 0.1° |
| C2 | N1 | C3 | C4 | 0.9° | 0.0° |
| N1 | C2 | N2 | C4 | 0.3° | 0.0° |
| C2 | N1 | C3 | C5 | 179.3° | 179.9° |
| N1 | C2 | C1 | H3 | 0.0° | 90.0° |
| N1 | C2 | C1 | H1 | 120.0° | 150.0° |
| N1 | C2 | C1 | H2 | 120.0° | 30.0° |
| N1 | C2 | N2 | H5 | 179.7° | 180.0° |
| N1 | C3 | C4 | C5 | 178.3° | 179.9° |
| N1 | C3 | C4 | N2 | 0.7° | 0.1° |
| N1 | C3 | C5 | C6 | 126.4° | 132.8° |
| C3 | N1 | C2 | N2 | 0.7° | 0.0° |
| N1 | C3 | C5 | C13 | 54.9° | 47.3° |
| N1 | C3 | C4 | H4 | 179.3° | 180.0° |
| C3 | C4 | N2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C5 | C6 | 51.7° | 47.1° |
| C3 | C4 | N2 | C2 | 0.3° | 0.1° |
| C4 | C3 | C5 | C13 | 127.0° | 132.8° |
| C3 | C4 | N2 | H5 | 179.7° | 180.0° |
| N2 | C4 | C3 | C5 | 179.0° | 180.0° |
| C4 | N2 | C2 | H5 | 180.0° | 179.9° |
| C3 | C5 | C6 | C13 | 178.7° | 179.9° |
| C3 | C5 | C6 | C7 | 179.3° | 179.9° |
| C3 | C5 | C13 | C12 | 0.9° | 0.0° |
| C3 | C5 | C13 | C9 | 179.4° | 180.0° |
| C5 | C3 | C4 | H4 | 0.9° | 0.1° |
| C3 | C5 | C6 | H6 | 0.7° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C13 | C12 | 179.6° | 180.0° |
| C6 | C5 | C13 | C9 | 0.8° | 0.1° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | C14 | 179.9° | 179.9° |
| C7 | C6 | C5 | C13 | 0.6° | 0.0° |
| C7 | C8 | C9 | C14 | 179.7° | 179.9° |
| C7 | C8 | C9 | N3 | 179.7° | 179.9° |
| C7 | C8 | C9 | C13 | 0.1° | 0.1° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C14 | H12 | 90.2° | 90.0° |
| C7 | C8 | C14 | H11 | 149.8° | 150.0° |
| C7 | C8 | C14 | H13 | 29.8° | 30.0° |
| C8 | C9 | N3 | C13 | 179.6° | 179.9° |
| C8 | C9 | N3 | C10 | 179.8° | 179.9° |
| C8 | C9 | C13 | C12 | 179.8° | 179.9° |
| C8 | C9 | C13 | C5 | 0.6° | 0.1° |
| C9 | C8 | C7 | H7 | 179.8° | 179.9° |
| C9 | C8 | C14 | H12 | 90.1° | 90.0° |
| C9 | C8 | C14 | H11 | 29.9° | 30.1° |
| C9 | C8 | C14 | H13 | 149.9° | 150.0° |
| C9 | N3 | C10 | C11 | 0.2° | 0.0° |
| N3 | C9 | C13 | C12 | 0.2° | 0.1° |
| N3 | C9 | C8 | C14 | 0.0° | 0.1° |
| N3 | C9 | C13 | C5 | 179.8° | 180.0° |
| C9 | N3 | C10 | H8 | 179.8° | 179.9° |
| N3 | C10 | C11 | H8 | 180.0° | 180.0° |
| N3 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | N3 | C9 | C13 | 0.2° | 0.1° |
| N3 | C10 | C11 | H9 | 179.9° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C5 | 179.8° | 180.0° |
| C11 | C12 | C13 | C9 | 0.1° | 0.1° |
| C12 | C11 | C10 | H8 | 179.9° | 180.0° |
| C12 | C13 | C5 | C9 | 179.6° | 179.9° |
| C13 | C12 | C11 | H9 | 179.9° | 180.0° |
| C14 | C8 | C9 | C13 | 179.6° | 180.0° |
| C14 | C8 | C7 | H7 | 0.1° | 0.0° |
| C8 | C14 | H12 | H11 | 120.0° | 120.0° |
| C8 | C14 | H12 | H13 | 120.0° | 120.0° |
| C8 | C14 | H11 | H13 | 120.0° | 119.9° |
| C2 | N2 | C4 | H4 | 179.7° | 180.0° |
| N2 | C2 | C1 | H3 | 179.6° | 90.1° |
| N2 | C2 | C1 | H1 | 59.6° | 29.9° |
| N2 | C2 | C1 | H2 | 60.4° | 150.0° |
| C13 | C5 | C6 | H6 | 179.5° | 179.9° |
| C5 | C13 | C12 | H10 | 0.2° | 0.0° |
| C9 | C13 | C12 | H10 | 179.9° | 179.9° |
| H4 | C4 | N2 | H5 | 0.3° | 0.1° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H8 | C10 | C11 | H9 | 0.1° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.1° |
| H9 | C11 | C12 | H10 | 0.1° | 0.0° |
| H12 | C14 | H11 | H13 | 120.0° | 120.1° |
