A1CGS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N3 | sing | 1.47Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| N3 | C4 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| O6 | C7 | sing | 1.36Å | 1.37Å | |
| O6 | C5 | sing | 1.43Å | 1.43Å | |
| C7 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C10 | CL11 | sing | 1.74Å | 1.74Å | |
| C10 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13C | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | C1 | 113.1° | 109.5° |
| C2 | N3 | C4 | 121.2° | 111.0° |
| C2 | N3 | H3 | 106.5° | 111.0° |
| N3 | C2 | H2A | 108.6° | 109.5° |
| N3 | C2 | H2B | 108.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C2 | C1 | H1C | 109.4° | 109.4° |
| C1 | C2 | H2A | 108.6° | 109.5° |
| C1 | C2 | H2B | 108.6° | 109.5° |
| N3 | C4 | C5 | 110.8° | 109.5° |
| C4 | N3 | H3 | 106.5° | 111.0° |
| N3 | C4 | H4A | 109.2° | 109.5° |
| N3 | C4 | H4B | 109.1° | 109.5° |
| C9 | C8 | C7 | 119.4° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C9 | C8 | H8 | 120.3° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C8 | C7 | O6 | 117.3° | 120.1° |
| C8 | C7 | C14 | 120.5° | 119.8° |
| C7 | C8 | H8 | 120.3° | 120.0° |
| C9 | C10 | CL11 | 118.4° | 119.9° |
| C9 | C10 | C12 | 121.9° | 120.1° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C7 | O6 | C5 | 118.1° | 117.0° |
| O6 | C7 | C14 | 122.1° | 120.1° |
| O6 | C5 | C4 | 107.0° | 109.4° |
| O6 | C5 | H5A | 110.1° | 109.5° |
| O6 | C5 | H5B | 110.1° | 109.5° |
| C7 | C14 | C12 | 120.9° | 120.0° |
| C7 | C14 | H14 | 119.5° | 119.9° |
| C5 | C4 | H4A | 109.1° | 109.5° |
| C5 | C4 | H4B | 109.2° | 109.5° |
| C4 | C5 | H5A | 110.1° | 109.5° |
| C4 | C5 | H5B | 110.1° | 109.4° |
| CL11 | C10 | C12 | 119.6° | 120.0° |
| C10 | C12 | C14 | 117.3° | 120.0° |
| C10 | C12 | C13 | 122.8° | 120.0° |
| C14 | C12 | C13 | 119.8° | 120.0° |
| C12 | C14 | H14 | 119.6° | 120.0° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C12 | C13 | H13C | 109.5° | 109.5° |
| H4A | C4 | H4B | 109.5° | 109.4° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13C | 109.4° | 109.5° |
| H13B | C13 | H13C | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.5° | 109.4° |
| H2A | C2 | H2B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | C1 | H2A | 120.5° | 120.0° |
| N3 | C2 | C1 | H2B | 120.5° | 120.0° |
| C2 | N3 | C4 | H3 | 121.6° | 124.0° |
| C2 | N3 | C4 | C5 | 89.0° | 180.0° |
| C2 | N3 | C4 | H4A | 150.8° | 60.0° |
| C2 | N3 | C4 | H4B | 31.2° | 59.9° |
| N3 | C2 | C1 | H1A | 180.0° | 60.0° |
| N3 | C2 | C1 | H1B | 60.0° | 60.1° |
| N3 | C2 | C1 | H1C | 60.0° | 180.0° |
| N3 | C2 | H2A | H2B | 118.3° | 119.9° |
| C1 | C2 | N3 | C4 | 7.8° | 180.0° |
| C1 | C2 | N3 | H3 | 113.8° | 56.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 119.9° |
| C1 | C2 | H2A | H2B | 118.4° | 120.0° |
| N3 | C4 | C5 | O6 | 56.0° | 65.0° |
| N3 | C4 | C5 | H4A | 120.2° | 120.0° |
| N3 | C4 | C5 | H4B | 120.2° | 120.0° |
| N3 | C4 | H4A | H4B | 119.4° | 120.0° |
| N3 | C4 | C5 | H5A | 63.6° | 175.0° |
| N3 | C4 | C5 | H5B | 175.6° | 55.0° |
| C4 | N3 | C2 | H2A | 112.7° | 60.0° |
| C4 | N3 | C2 | H2B | 128.4° | 60.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | O6 | 178.7° | 179.7° |
| C9 | C8 | C7 | C14 | 0.2° | 0.1° |
| C8 | C9 | C10 | CL11 | 178.0° | 179.9° |
| C8 | C9 | C10 | C12 | 0.2° | 0.1° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | O6 | C14 | 178.9° | 179.6° |
| C8 | C7 | O6 | C5 | 167.0° | 0.4° |
| C8 | C7 | C14 | C12 | 0.1° | 0.1° |
| C8 | C7 | C14 | H14 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C9 | C10 | CL11 | C12 | 178.2° | 179.9° |
| C9 | C10 | C12 | C14 | 0.2° | 0.1° |
| C9 | C10 | C12 | C13 | 179.8° | 179.9° |
| C10 | C9 | C8 | H8 | 179.9° | 179.9° |
| C7 | O6 | C5 | C4 | 172.6° | 180.0° |
| O6 | C7 | C14 | C12 | 178.7° | 179.7° |
| C7 | O6 | C5 | H5A | 53.0° | 60.0° |
| C7 | O6 | C5 | H5B | 67.8° | 60.1° |
| O6 | C7 | C8 | H8 | 1.3° | 0.4° |
| O6 | C7 | C14 | H14 | 1.3° | 0.3° |
| C5 | O6 | C7 | C14 | 11.9° | 180.0° |
| O6 | C5 | C4 | H5A | 119.6° | 120.0° |
| O6 | C5 | C4 | H5B | 119.6° | 119.9° |
| O6 | C5 | C4 | H4A | 64.3° | 55.1° |
| O6 | C5 | C4 | H4B | 176.1° | 175.0° |
| O6 | C5 | H5A | H5B | 121.1° | 120.0° |
| C7 | C14 | C12 | C10 | 0.1° | 0.0° |
| C7 | C14 | C12 | H14 | 180.0° | 180.0° |
| C7 | C14 | C12 | C13 | 180.0° | 180.0° |
| C14 | C7 | C8 | H8 | 179.8° | 180.0° |
| C5 | C4 | N3 | H3 | 32.6° | 56.0° |
| C5 | C4 | H4A | H4B | 119.4° | 120.0° |
| C4 | C5 | H5A | H5B | 121.1° | 120.0° |
| CL11 | C10 | C12 | C14 | 177.9° | 179.9° |
| CL11 | C10 | C12 | C13 | 2.1° | 0.1° |
| CL11 | C10 | C9 | H9 | 2.0° | 0.1° |
| C10 | C12 | C14 | C13 | 180.0° | 180.0° |
| C10 | C12 | C13 | H13A | 90.0° | 90.0° |
| C10 | C12 | C13 | H13B | 150.0° | 150.0° |
| C10 | C12 | C13 | H13C | 30.0° | 30.0° |
| C10 | C12 | C14 | H14 | 179.9° | 180.0° |
| C12 | C10 | C9 | H9 | 179.8° | 179.9° |
| C14 | C12 | C13 | H13A | 90.0° | 90.0° |
| C14 | C12 | C13 | H13B | 30.0° | 30.1° |
| C14 | C12 | C13 | H13C | 150.0° | 150.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13C | 120.0° | 120.0° |
| C12 | C13 | H13B | H13C | 120.0° | 120.0° |
| C13 | C12 | C14 | H14 | 0.0° | 0.1° |
| H3 | N3 | C4 | H4A | 87.6° | 176.1° |
| H3 | N3 | C4 | H4B | 152.8° | 64.0° |
| H3 | N3 | C2 | H2A | 125.7° | 64.0° |
| H3 | N3 | C2 | H2B | 6.7° | 176.1° |
| H4A | C4 | C5 | H5A | 176.1° | 65.0° |
| H4A | C4 | C5 | H5B | 55.4° | 175.0° |
| H4B | C4 | C5 | H5A | 56.5° | 54.9° |
| H4B | C4 | C5 | H5B | 64.2° | 65.1° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| H13A | C13 | H13B | H13C | 119.9° | 120.0° |
| H1A | C1 | H1B | H1C | 120.0° | 120.1° |
| H1A | C1 | C2 | H2A | 59.5° | 180.0° |
| H1A | C1 | C2 | H2B | 59.5° | 60.0° |
| H1B | C1 | C2 | H2A | 179.4° | 60.0° |
| H1B | C1 | C2 | H2B | 60.5° | 180.0° |
| H1C | C1 | C2 | H2A | 60.5° | 60.0° |
| H1C | C1 | C2 | H2B | 179.5° | 60.0° |
