A1CWI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.37Å | |
| N2 | C6 | sing | 1.46Å | 1.45Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.3° | 120.8° |
| C1 | C2 | C12 | 121.1° | 120.8° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C3 | C4 | 119.4° | 119.4° |
| C3 | C2 | C12 | 117.6° | 118.5° |
| C2 | C3 | H4 | 120.3° | 120.3° |
| C3 | C4 | N1 | 123.7° | 120.8° |
| C4 | C3 | H4 | 120.3° | 120.3° |
| C3 | C4 | H5 | 118.2° | 119.6° |
| C4 | N1 | C5 | 116.8° | 121.6° |
| N1 | C4 | H5 | 118.1° | 119.6° |
| N1 | C5 | N2 | 115.7° | 119.7° |
| N1 | C5 | C12 | 123.3° | 120.6° |
| C5 | N2 | C6 | 124.4° | 120.0° |
| N2 | C5 | C12 | 121.0° | 119.7° |
| C5 | N2 | H6 | 105.6° | 120.0° |
| N2 | C6 | C7 | 111.8° | 109.5° |
| N2 | C6 | H7 | 108.9° | 109.5° |
| N2 | C6 | H8 | 108.9° | 109.5° |
| C6 | N2 | H6 | 105.6° | 120.0° |
| C6 | C7 | C8 | 121.2° | 120.5° |
| C6 | C7 | C11 | 121.8° | 120.4° |
| C7 | C6 | H7 | 108.9° | 109.5° |
| C7 | C6 | H8 | 108.9° | 109.5° |
| C7 | C8 | C9 | 120.1° | 118.5° |
| C8 | C7 | C11 | 117.0° | 119.1° |
| C7 | C8 | H9 | 119.9° | 120.7° |
| C8 | C9 | C10 | 118.6° | 119.1° |
| C9 | C8 | H9 | 120.0° | 120.8° |
| C8 | C9 | H10 | 120.7° | 120.5° |
| C9 | C10 | N3 | 123.0° | 120.8° |
| C10 | C9 | H10 | 120.7° | 120.4° |
| C9 | C10 | H11 | 118.5° | 119.6° |
| C10 | N3 | C11 | 117.1° | 121.8° |
| N3 | C10 | H11 | 118.5° | 119.6° |
| N3 | C11 | C7 | 124.2° | 120.8° |
| N3 | C11 | H12 | 117.9° | 119.6° |
| C7 | C11 | H12 | 117.9° | 119.6° |
| C5 | C12 | C2 | 119.1° | 119.1° |
| C5 | C12 | H13 | 120.4° | 120.5° |
| C2 | C12 | H13 | 120.5° | 120.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.6° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C12 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C12 | C5 | 179.7° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H4 | 0.1° | 0.1° |
| C1 | C2 | C12 | H13 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 0.1° | 0.0° |
| C3 | C2 | C12 | C5 | 0.2° | 0.2° |
| C3 | C2 | C1 | H1 | 90.0° | 90.0° |
| C3 | C2 | C1 | H2 | 150.0° | 150.0° |
| C3 | C2 | C1 | H3 | 30.0° | 30.1° |
| C2 | C3 | C4 | H5 | 179.9° | 180.0° |
| C3 | C2 | C12 | H13 | 179.7° | 179.7° |
| C3 | C4 | N1 | H5 | 180.0° | 179.9° |
| C3 | C4 | N1 | C5 | 0.4° | 0.3° |
| C4 | C3 | C2 | C12 | 0.0° | 0.2° |
| C4 | N1 | C5 | N2 | 180.0° | 179.7° |
| C4 | N1 | C5 | C12 | 0.6° | 0.3° |
| N1 | C4 | C3 | H4 | 179.9° | 180.0° |
| N1 | C5 | N2 | C12 | 179.4° | 179.9° |
| N1 | C5 | N2 | C6 | 127.4° | 180.0° |
| N1 | C5 | C12 | C2 | 0.6° | 0.1° |
| C5 | N1 | C4 | H5 | 179.6° | 179.7° |
| N1 | C5 | C12 | H13 | 179.4° | 179.9° |
| N1 | C5 | N2 | H6 | 5.4° | 0.1° |
| C5 | N2 | C6 | H6 | 122.0° | 180.0° |
| C5 | N2 | C6 | C7 | 171.6° | 180.0° |
| N2 | C5 | C12 | C2 | 179.9° | 180.0° |
| C5 | N2 | C6 | H7 | 68.1° | 60.0° |
| C5 | N2 | C6 | H8 | 51.2° | 60.0° |
| N2 | C5 | C12 | H13 | 0.1° | 0.1° |
| N2 | C6 | C7 | H7 | 120.3° | 120.0° |
| N2 | C6 | C7 | H8 | 120.4° | 120.0° |
| N2 | C6 | C7 | C8 | 9.6° | 90.0° |
| N2 | C6 | C7 | C11 | 171.0° | 90.3° |
| C6 | N2 | C5 | C12 | 53.2° | 0.0° |
| N2 | C6 | H7 | H8 | 118.9° | 119.9° |
| C6 | C7 | C8 | C11 | 179.5° | 179.7° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C11 | N3 | 179.8° | 180.0° |
| C7 | C6 | H7 | H8 | 119.0° | 120.0° |
| C6 | C7 | C8 | H9 | 0.1° | 0.1° |
| C6 | C7 | C11 | H12 | 0.2° | 0.0° |
| C7 | C6 | N2 | H6 | 49.6° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | C11 | N3 | 0.4° | 0.4° |
| C8 | C7 | C6 | H7 | 110.8° | 150.0° |
| C8 | C7 | C6 | H8 | 129.9° | 30.0° |
| C7 | C8 | C9 | H10 | 179.6° | 179.9° |
| C8 | C7 | C11 | H12 | 179.6° | 179.7° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | N3 | 0.2° | 0.3° |
| C9 | C8 | C7 | C11 | 0.5° | 0.3° |
| C8 | C9 | C10 | H11 | 179.8° | 180.0° |
| C9 | C10 | N3 | H11 | 180.0° | 179.7° |
| C9 | C10 | N3 | C11 | 0.1° | 0.3° |
| C10 | C9 | C8 | H9 | 179.6° | 179.9° |
| C10 | N3 | C11 | C7 | 0.2° | 0.1° |
| N3 | C10 | C9 | H10 | 179.8° | 179.8° |
| C10 | N3 | C11 | H12 | 179.8° | 180.0° |
| N3 | C11 | C7 | H12 | 180.0° | 179.9° |
| C11 | N3 | C10 | H11 | 179.9° | 180.0° |
| C11 | C7 | C6 | H7 | 68.7° | 29.7° |
| C11 | C7 | C6 | H8 | 50.7° | 149.7° |
| C11 | C7 | C8 | H9 | 179.5° | 179.7° |
| C5 | C12 | C2 | H13 | 180.0° | 179.9° |
| C12 | C5 | N2 | H6 | 175.2° | 180.0° |
| C12 | C2 | C1 | H1 | 90.0° | 90.2° |
| C12 | C2 | C1 | H2 | 30.0° | 29.8° |
| C12 | C2 | C1 | H3 | 150.0° | 149.7° |
| C12 | C2 | C3 | H4 | 180.0° | 179.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C3 | C4 | H5 | 0.1° | 0.1° |
| H7 | C6 | N2 | H6 | 169.9° | 120.1° |
| H8 | C6 | N2 | H6 | 70.8° | 120.0° |
| H9 | C8 | C9 | H10 | 0.3° | 0.0° |
| H10 | C9 | C10 | H11 | 0.2° | 0.0° |
