A9W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C4 | sing | 1.36Å | 1.36Å | |
| N | C11 | sing | 1.47Å | 1.45Å | |
| CL | C13 | sing | 1.74Å | 1.74Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C13 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.50Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| O | H7 | sing | 0.97Å | 0.95Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C4 | C3 | 119.9° | 120.1° |
| O | C4 | C5 | 119.7° | 120.1° |
| C4 | O | H7 | 109.5° | 114.0° |
| N | C11 | C10 | 114.0° | 109.5° |
| C11 | N | H4 | 109.5° | 109.5° |
| C11 | N | H5 | 109.5° | 109.5° |
| N | C11 | H13 | 108.3° | 109.5° |
| N | C11 | H14 | 108.3° | 109.5° |
| C11 | N | H6 | 109.4° | 109.5° |
| CL | C13 | C12 | 117.7° | 120.1° |
| CL | C13 | C7 | 120.6° | 120.0° |
| C13 | C12 | C10 | 120.4° | 120.2° |
| C12 | C13 | C7 | 121.6° | 119.8° |
| C13 | C12 | H15 | 119.8° | 119.9° |
| C12 | C10 | C11 | 120.2° | 119.9° |
| C12 | C10 | C9 | 118.5° | 120.2° |
| C10 | C12 | H15 | 119.8° | 119.9° |
| C3 | C4 | C5 | 120.4° | 119.8° |
| C4 | C3 | C2 | 120.2° | 120.1° |
| C4 | C3 | H9 | 119.9° | 120.0° |
| C4 | C5 | C7 | 123.5° | 120.2° |
| C4 | C5 | C6 | 117.6° | 119.6° |
| C11 | C10 | C9 | 121.2° | 119.9° |
| C10 | C11 | H13 | 108.3° | 109.5° |
| C10 | C11 | H14 | 108.3° | 109.5° |
| C13 | C7 | C5 | 123.6° | 120.1° |
| C13 | C7 | C8 | 117.5° | 119.7° |
| C10 | C9 | C8 | 121.3° | 120.2° |
| C10 | C9 | H12 | 119.4° | 119.9° |
| C3 | C2 | C1 | 121.1° | 120.3° |
| C3 | C2 | H8 | 119.5° | 119.9° |
| C2 | C3 | H9 | 119.9° | 120.0° |
| C5 | C7 | C8 | 118.9° | 120.2° |
| C7 | C5 | C6 | 118.8° | 120.2° |
| C7 | C8 | C9 | 120.8° | 119.9° |
| C7 | C8 | H11 | 119.6° | 120.1° |
| C9 | C8 | H11 | 119.6° | 120.0° |
| C8 | C9 | H12 | 119.4° | 119.9° |
| C5 | C6 | C1 | 122.6° | 120.0° |
| C5 | C6 | H10 | 118.7° | 120.0° |
| C2 | C1 | C6 | 118.0° | 120.2° |
| C2 | C1 | C | 121.0° | 119.9° |
| C1 | C2 | H8 | 119.4° | 119.8° |
| C6 | C1 | C | 120.8° | 119.9° |
| C1 | C6 | H10 | 118.7° | 120.1° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H4 | N | H5 | 109.5° | 109.5° |
| H4 | N | H6 | 109.5° | 109.5° |
| H5 | N | H6 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C4 | C3 | C5 | 177.8° | 179.9° |
| O | C4 | C3 | C2 | 175.3° | 180.0° |
| O | C4 | C5 | C7 | 4.9° | 0.0° |
| O | C4 | C5 | C6 | 176.8° | 179.8° |
| O | C4 | C3 | H9 | 4.7° | 0.0° |
| N | C11 | C10 | C12 | 122.2° | 89.9° |
| N | C11 | C10 | H13 | 120.7° | 120.1° |
| N | C11 | C10 | H14 | 120.6° | 120.0° |
| N | C11 | C10 | C9 | 60.4° | 90.0° |
| C11 | N | H4 | H5 | 120.0° | 120.0° |
| C11 | N | H4 | H6 | 120.0° | 120.0° |
| C11 | N | H5 | H6 | 120.0° | 120.0° |
| N | C11 | H13 | H14 | 117.9° | 120.0° |
| CL | C13 | C12 | C7 | 178.3° | 179.5° |
| CL | C13 | C12 | C10 | 177.2° | 180.0° |
| CL | C13 | C7 | C5 | 4.2° | 0.2° |
| CL | C13 | C7 | C8 | 177.3° | 180.0° |
| CL | C13 | C12 | H15 | 2.8° | 0.4° |
| C13 | C12 | C10 | H15 | 180.0° | 179.6° |
| C13 | C12 | C10 | C11 | 176.7° | 179.8° |
| C13 | C12 | C10 | C9 | 0.7° | 0.2° |
| C12 | C13 | C7 | C5 | 177.6° | 179.8° |
| C12 | C13 | C7 | C8 | 1.0° | 0.5° |
| C12 | C10 | C11 | C9 | 177.4° | 180.0° |
| C10 | C12 | C13 | C7 | 1.1° | 0.5° |
| C12 | C10 | C9 | C8 | 0.4° | 0.0° |
| C12 | C10 | C9 | H12 | 179.6° | 180.0° |
| C12 | C10 | C11 | H13 | 1.5° | 150.0° |
| C12 | C10 | C11 | H14 | 117.2° | 30.0° |
| C4 | C3 | C2 | H9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 177.3° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C3 | C4 | O | H7 | 180.0° | 89.9° |
| C4 | C3 | C2 | H8 | 178.7° | 180.0° |
| C4 | C5 | C7 | C13 | 65.6° | 64.8° |
| C5 | C4 | C3 | C2 | 2.5° | 0.1° |
| C4 | C5 | C7 | C6 | 178.3° | 179.8° |
| C4 | C5 | C7 | C8 | 112.9° | 114.9° |
| C4 | C5 | C6 | C1 | 1.8° | 0.4° |
| C5 | C4 | O | H7 | 2.2° | 90.0° |
| C5 | C4 | C3 | H9 | 177.4° | 180.0° |
| C4 | C5 | C6 | H10 | 178.2° | 180.0° |
| C11 | C10 | C9 | C8 | 177.0° | 180.0° |
| C10 | C11 | N | H4 | 180.0° | 60.0° |
| C10 | C11 | N | H5 | 60.0° | 180.0° |
| C11 | C10 | C9 | H12 | 3.0° | 0.0° |
| C10 | C11 | H13 | H14 | 118.0° | 120.0° |
| C11 | C10 | C12 | H15 | 3.3° | 0.2° |
| C10 | C11 | N | H6 | 60.0° | 60.0° |
| C13 | C7 | C5 | C8 | 178.5° | 179.7° |
| C13 | C7 | C8 | C9 | 0.6° | 0.3° |
| C13 | C7 | C5 | C6 | 116.0° | 115.0° |
| C13 | C7 | C8 | H11 | 179.4° | 179.8° |
| C7 | C13 | C12 | H15 | 178.9° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | H11 | 179.7° | 179.9° |
| C9 | C10 | C11 | H13 | 178.9° | 30.0° |
| C9 | C10 | C11 | H14 | 60.2° | 150.0° |
| C9 | C10 | C12 | H15 | 179.2° | 179.7° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 1.4° | 0.3° |
| C3 | C2 | C1 | C | 173.2° | 180.0° |
| C5 | C7 | C8 | C9 | 178.0° | 180.0° |
| C7 | C5 | C6 | C1 | 179.8° | 179.7° |
| C7 | C5 | C6 | H10 | 0.2° | 0.2° |
| C5 | C7 | C8 | H11 | 2.0° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C8 | C7 | C5 | C6 | 65.4° | 65.2° |
| C7 | C8 | C9 | H12 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 3.0° | 0.5° |
| C5 | C6 | C1 | H10 | 180.0° | 179.5° |
| C5 | C6 | C1 | C | 171.7° | 179.8° |
| C2 | C1 | C6 | C | 174.7° | 179.7° |
| C2 | C1 | C | H1 | 87.3° | 90.0° |
| C2 | C1 | C | H2 | 152.8° | 150.0° |
| C2 | C1 | C | H3 | 32.7° | 30.0° |
| C1 | C2 | C3 | H9 | 178.7° | 180.0° |
| C2 | C1 | C6 | H10 | 177.0° | 180.0° |
| C6 | C1 | C | H1 | 87.2° | 90.3° |
| C6 | C1 | C | H2 | 32.7° | 29.7° |
| C6 | C1 | C | H3 | 152.8° | 149.7° |
| C6 | C1 | C2 | H8 | 178.6° | 179.8° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H8 | 6.8° | 0.1° |
| C | C1 | C6 | H10 | 8.4° | 0.3° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | N | H5 | H6 | 120.0° | 120.0° |
| H4 | N | C11 | H13 | 59.3° | 180.0° |
| H4 | N | C11 | H14 | 59.4° | 60.0° |
| H5 | N | C11 | H13 | 60.7° | 60.0° |
| H5 | N | C11 | H14 | 179.4° | 60.0° |
| H8 | C2 | C3 | H9 | 1.3° | 0.0° |
| H11 | C8 | C9 | H12 | 0.3° | 0.0° |
| H13 | C11 | N | H6 | 179.3° | 60.0° |
| H14 | C11 | N | H6 | 60.7° | 180.0° |
