A1JSM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | N5 | sing | 1.47Å | 1.45Å | |
| N5 | C6 | sing | 1.38Å | 1.42Å | |
| C6 | N11 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.7° | 109.5° |
| C1 | C2 | C4 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.4° |
| C3 | C2 | C4 | 109.3° | 109.5° |
| C3 | C2 | H4 | 109.4° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.4° | 109.4° |
| C2 | C4 | N5 | 110.1° | 109.5° |
| C4 | C2 | H4 | 109.5° | 109.5° |
| C2 | C4 | H11 | 109.3° | 109.5° |
| C2 | C4 | H12 | 109.3° | 109.5° |
| C4 | N5 | C6 | 114.1° | 120.0° |
| N5 | C4 | H11 | 109.3° | 109.4° |
| N5 | C4 | H12 | 109.3° | 109.4° |
| C4 | N5 | H13 | 108.3° | 120.0° |
| N5 | C6 | N11 | 115.4° | 119.2° |
| N5 | C6 | N7 | 122.2° | 119.2° |
| C6 | N5 | H13 | 108.3° | 120.0° |
| N11 | C6 | N7 | 122.4° | 121.5° |
| C6 | N11 | C10 | 117.9° | 120.8° |
| C6 | N7 | C8 | 117.3° | 120.7° |
| N7 | C8 | C9 | 124.6° | 119.2° |
| N7 | C8 | H8 | 117.7° | 120.4° |
| C8 | C9 | C10 | 114.0° | 118.6° |
| C9 | C8 | H8 | 117.7° | 120.4° |
| C8 | C9 | H9 | 123.0° | 120.8° |
| C9 | C10 | N11 | 123.8° | 119.2° |
| C10 | C9 | H9 | 123.0° | 120.7° |
| C9 | C10 | H10 | 118.1° | 120.4° |
| N11 | C10 | H10 | 118.1° | 120.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 120.1° | 120.0° |
| C1 | C2 | C3 | H4 | 120.0° | 120.0° |
| C1 | C2 | C4 | H4 | 120.0° | 119.9° |
| C1 | C2 | C4 | N5 | 170.3° | 175.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 59.9° |
| C1 | C2 | C4 | H11 | 50.2° | 65.1° |
| C1 | C2 | C4 | H12 | 69.6° | 55.0° |
| C3 | C2 | C4 | H4 | 119.8° | 120.0° |
| C3 | C2 | C4 | N5 | 69.6° | 65.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 119.9° |
| C3 | C2 | C4 | H11 | 170.4° | 55.0° |
| C3 | C2 | C4 | H12 | 50.5° | 175.1° |
| C2 | C4 | N5 | H11 | 120.1° | 120.0° |
| C2 | C4 | N5 | H12 | 120.1° | 120.0° |
| C2 | C4 | N5 | C6 | 160.2° | 180.0° |
| C4 | C2 | C1 | H1 | 60.1° | 180.0° |
| C4 | C2 | C1 | H2 | 179.9° | 60.0° |
| C4 | C2 | C1 | H3 | 59.9° | 60.0° |
| C4 | C2 | C3 | H5 | 59.9° | 60.0° |
| C4 | C2 | C3 | H6 | 60.1° | 180.0° |
| C4 | C2 | C3 | H7 | 179.9° | 60.1° |
| C2 | C4 | H11 | H12 | 119.7° | 120.1° |
| C2 | C4 | N5 | H13 | 79.1° | 0.0° |
| C4 | N5 | C6 | H13 | 120.7° | 180.0° |
| C4 | N5 | C6 | N11 | 179.8° | 180.0° |
| C4 | N5 | C6 | N7 | 0.6° | 0.9° |
| N5 | C4 | C2 | H4 | 50.3° | 55.0° |
| N5 | C4 | H11 | H12 | 119.7° | 119.9° |
| N5 | C6 | N11 | N7 | 179.6° | 179.1° |
| N5 | C6 | N7 | C8 | 179.0° | 179.7° |
| N5 | C6 | N11 | C10 | 179.4° | 180.0° |
| C6 | N5 | C4 | H11 | 40.1° | 60.0° |
| C6 | N5 | C4 | H12 | 79.7° | 60.0° |
| N11 | C6 | N7 | C8 | 0.6° | 0.7° |
| C6 | N11 | C10 | C9 | 0.4° | 0.6° |
| C6 | N11 | C10 | H10 | 179.6° | 179.5° |
| N11 | C6 | N5 | H13 | 59.1° | 0.1° |
| C6 | N7 | C8 | C9 | 0.6° | 0.1° |
| N7 | C6 | N11 | C10 | 0.2° | 0.9° |
| C6 | N7 | C8 | H8 | 179.5° | 179.7° |
| N7 | C6 | N5 | H13 | 121.3° | 179.2° |
| N7 | C8 | C9 | H8 | 180.0° | 179.8° |
| N7 | C8 | C9 | C10 | 0.1° | 0.2° |
| N7 | C8 | C9 | H9 | 179.9° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N11 | 0.4° | 0.1° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| C9 | C10 | N11 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| N11 | C10 | C9 | H9 | 179.6° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.0° | 60.0° |
| H2 | C1 | C2 | H4 | 60.0° | 59.9° |
| H3 | C1 | C2 | H4 | 180.0° | 180.0° |
| H4 | C2 | C3 | H5 | 60.0° | 60.0° |
| H4 | C2 | C3 | H6 | 180.0° | 60.0° |
| H4 | C2 | C3 | H7 | 60.0° | 179.9° |
| H4 | C2 | C4 | H11 | 69.8° | 175.0° |
| H4 | C2 | C4 | H12 | 170.4° | 64.9° |
| H5 | C3 | H6 | H7 | 120.0° | 120.1° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H9 | C9 | C10 | H10 | 0.4° | 0.0° |
| H11 | C4 | N5 | H13 | 160.8° | 120.0° |
| H12 | C4 | N5 | H13 | 41.0° | 120.0° |
