A1BFG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | C3 | sing | 1.39Å | 1.35Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C5 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 116.9° | 120.0° |
| C1 | N1 | C3 | 121.6° | 120.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| C2 | N1 | C3 | 121.5° | 120.0° |
| N1 | C2 | H5 | 109.5° | 109.5° |
| N1 | C2 | H6 | 109.5° | 109.4° |
| N1 | C2 | H4 | 109.5° | 109.5° |
| N1 | C3 | C4 | 121.4° | 119.7° |
| N1 | C3 | N3 | 117.0° | 119.7° |
| C3 | C4 | C5 | 119.5° | 119.1° |
| C4 | C3 | N3 | 121.6° | 120.6° |
| C3 | C4 | H7 | 120.3° | 120.4° |
| C4 | C5 | C6 | 119.5° | 120.7° |
| C4 | C5 | C9 | 118.2° | 118.5° |
| C5 | C4 | H7 | 120.3° | 120.5° |
| C5 | C6 | N2 | 115.3° | 109.5° |
| C6 | C5 | C9 | 122.2° | 120.8° |
| C5 | C6 | H9 | 108.0° | 109.4° |
| C5 | C6 | H8 | 108.0° | 109.5° |
| C6 | N2 | C7 | 121.9° | 120.0° |
| N2 | C6 | H9 | 108.0° | 109.5° |
| N2 | C6 | H8 | 108.0° | 109.5° |
| C6 | N2 | H10 | 119.1° | 120.0° |
| N2 | C7 | O1 | 123.0° | 120.0° |
| N2 | C7 | C8 | 115.4° | 120.0° |
| C7 | N2 | H10 | 119.1° | 120.0° |
| O1 | C7 | C8 | 121.6° | 120.0° |
| C7 | C8 | H13 | 109.5° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | C8 | H12 | 109.5° | 109.4° |
| C5 | C9 | C10 | 119.1° | 119.3° |
| C5 | C9 | H14 | 120.4° | 120.3° |
| C9 | C10 | N3 | 124.0° | 120.9° |
| C9 | C10 | H15 | 118.0° | 119.6° |
| C10 | C9 | H14 | 120.4° | 120.4° |
| C10 | N3 | C3 | 117.6° | 121.6° |
| N3 | C10 | H15 | 118.0° | 119.6° |
| H9 | C6 | H8 | 109.5° | 109.5° |
| H13 | C8 | H11 | 109.5° | 109.5° |
| H13 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.4° | 109.5° |
| H6 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 179.9° | 179.7° |
| C1 | N1 | C3 | C4 | 62.2° | 174.8° |
| C1 | N1 | C3 | N3 | 118.4° | 5.3° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.1° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 180.0° | 120.2° |
| C1 | N1 | C2 | H6 | 60.0° | 0.3° |
| C1 | N1 | C2 | H4 | 60.0° | 119.7° |
| C2 | N1 | C3 | C4 | 117.6° | 5.0° |
| C2 | N1 | C3 | N3 | 61.8° | 174.9° |
| C2 | N1 | C1 | H2 | 180.0° | 90.0° |
| C2 | N1 | C1 | H1 | 60.0° | 150.0° |
| C2 | N1 | C1 | H3 | 60.0° | 30.0° |
| N1 | C2 | H5 | H6 | 120.0° | 119.9° |
| N1 | C2 | H5 | H4 | 120.0° | 120.0° |
| N1 | C2 | H6 | H4 | 120.0° | 120.0° |
| N1 | C3 | C4 | N3 | 179.4° | 179.9° |
| N1 | C3 | C4 | C5 | 179.1° | 180.0° |
| N1 | C3 | N3 | C10 | 179.6° | 180.0° |
| N1 | C3 | C4 | H7 | 0.9° | 0.0° |
| C3 | N1 | C1 | H2 | 0.1° | 90.3° |
| C3 | N1 | C1 | H1 | 119.8° | 29.7° |
| C3 | N1 | C1 | H3 | 120.2° | 149.7° |
| C3 | N1 | C2 | H5 | 0.1° | 60.1° |
| C3 | N1 | C2 | H6 | 120.1° | 180.0° |
| C3 | N1 | C2 | H4 | 119.8° | 60.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C5 | C9 | 0.6° | 0.0° |
| C4 | C3 | N3 | C10 | 0.2° | 0.1° |
| C4 | C5 | C6 | C9 | 179.1° | 179.9° |
| C4 | C5 | C6 | N2 | 149.8° | 90.0° |
| C4 | C5 | C9 | C10 | 0.4° | 0.1° |
| C5 | C4 | C3 | N3 | 0.3° | 0.1° |
| C4 | C5 | C6 | H9 | 29.0° | 150.0° |
| C4 | C5 | C6 | H8 | 89.3° | 30.0° |
| C4 | C5 | C9 | H14 | 179.6° | 180.0° |
| C5 | C6 | N2 | H9 | 120.8° | 120.0° |
| C5 | C6 | N2 | H8 | 120.9° | 120.1° |
| C5 | C6 | N2 | C7 | 152.0° | 180.0° |
| C6 | C5 | C9 | C10 | 179.5° | 180.0° |
| C6 | C5 | C4 | H7 | 0.3° | 0.1° |
| C5 | C6 | H9 | H8 | 117.4° | 120.0° |
| C6 | C5 | C9 | H14 | 0.5° | 0.0° |
| C5 | C6 | N2 | H10 | 28.0° | 0.1° |
| C6 | N2 | C7 | H10 | 180.0° | 179.9° |
| C6 | N2 | C7 | O1 | 26.6° | 0.0° |
| C6 | N2 | C7 | C8 | 151.3° | 180.0° |
| N2 | C6 | C5 | C9 | 31.1° | 89.9° |
| N2 | C6 | H9 | H8 | 117.3° | 120.0° |
| N2 | C7 | O1 | C8 | 177.8° | 180.0° |
| C7 | N2 | C6 | H9 | 31.2° | 60.0° |
| C7 | N2 | C6 | H8 | 87.1° | 60.0° |
| N2 | C7 | C8 | H13 | 177.9° | 180.0° |
| N2 | C7 | C8 | H11 | 57.9° | 60.0° |
| N2 | C7 | C8 | H12 | 62.1° | 60.0° |
| O1 | C7 | C8 | H13 | 0.0° | 0.0° |
| O1 | C7 | C8 | H11 | 120.0° | 120.0° |
| O1 | C7 | C8 | H12 | 120.0° | 120.0° |
| O1 | C7 | N2 | H10 | 153.4° | 180.0° |
| C7 | C8 | H13 | H11 | 120.0° | 120.0° |
| C7 | C8 | H13 | H12 | 120.0° | 120.0° |
| C7 | C8 | H11 | H12 | 120.0° | 120.0° |
| C8 | C7 | N2 | H10 | 28.7° | 0.0° |
| C5 | C9 | C10 | H14 | 180.0° | 180.0° |
| C5 | C9 | C10 | N3 | 0.1° | 0.0° |
| C9 | C5 | C4 | H7 | 179.4° | 180.0° |
| C9 | C5 | C6 | H9 | 151.9° | 30.1° |
| C9 | C5 | C6 | H8 | 89.8° | 150.1° |
| C5 | C9 | C10 | H15 | 179.9° | 180.0° |
| C9 | C10 | N3 | H15 | 180.0° | 180.0° |
| C9 | C10 | N3 | C3 | 0.4° | 0.1° |
| N3 | C10 | C9 | H14 | 179.9° | 180.0° |
| N3 | C3 | C4 | H7 | 179.7° | 179.9° |
| C3 | N3 | C10 | H15 | 179.6° | 179.9° |
| H9 | C6 | N2 | H10 | 148.8° | 120.0° |
| H8 | C6 | N2 | H10 | 92.9° | 120.0° |
| H13 | C8 | H11 | H12 | 120.0° | 120.0° |
| H15 | C10 | C9 | H14 | 0.1° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H5 | C2 | H6 | H4 | 119.9° | 120.1° |
