W77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C | H | sing | 1.08Å | 1.08Å | |
| C3 | N | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | O | doub | 1.22Å | 1.23Å | |
| CL | C11 | sing | 1.74Å | 1.74Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| N1 | C2 | sing | 1.40Å | 1.42Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| CL1 | C9 | sing | 1.74Å | 1.74Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| C11 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C | C1 | 118.5° | 119.2° |
| C4 | C | H | 120.7° | 120.4° |
| C | C4 | N | 123.4° | 120.9° |
| C | C4 | H4 | 118.3° | 119.5° |
| C1 | C | H | 120.8° | 120.4° |
| C | C1 | C2 | 119.4° | 118.4° |
| C | C1 | H1 | 120.3° | 120.8° |
| C3 | N | C4 | 117.3° | 121.8° |
| N | C3 | C2 | 123.7° | 120.7° |
| N | C3 | H3 | 118.2° | 119.7° |
| N | C4 | H4 | 118.3° | 119.5° |
| O | C5 | N1 | 123.6° | 120.0° |
| O | C5 | C6 | 120.5° | 120.0° |
| CL | C11 | C6 | 120.0° | 120.1° |
| CL | C11 | C10 | 117.9° | 120.1° |
| C2 | C1 | H1 | 120.3° | 120.8° |
| C1 | C2 | N1 | 123.2° | 120.5° |
| C1 | C2 | C3 | 117.6° | 119.0° |
| C5 | N1 | C2 | 127.5° | 120.0° |
| C5 | N1 | HN1 | 116.3° | 120.0° |
| N1 | C5 | C6 | 115.8° | 120.0° |
| C2 | N1 | HN1 | 116.3° | 120.0° |
| N1 | C2 | C3 | 119.2° | 120.5° |
| CL1 | C9 | C8 | 119.3° | 119.9° |
| CL1 | C9 | C10 | 118.9° | 119.8° |
| C2 | C3 | H3 | 118.1° | 119.7° |
| C5 | C6 | C11 | 122.4° | 120.2° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C11 | C6 | C7 | 117.6° | 119.7° |
| C6 | C11 | C10 | 122.1° | 119.8° |
| C6 | C7 | C8 | 121.2° | 119.9° |
| C6 | C7 | H7 | 119.4° | 120.1° |
| C8 | C7 | H7 | 119.4° | 120.0° |
| C7 | C8 | C9 | 118.9° | 120.1° |
| C7 | C8 | H8 | 120.5° | 120.0° |
| C9 | C8 | H8 | 120.5° | 119.9° |
| C8 | C9 | C10 | 121.8° | 120.3° |
| C9 | C10 | C11 | 118.3° | 120.1° |
| C9 | C10 | H10 | 120.8° | 119.9° |
| C11 | C10 | H10 | 120.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C | C1 | H | 180.0° | 179.6° |
| C | C4 | N | C3 | 0.5° | 0.7° |
| C | C4 | N | H4 | 180.0° | 179.3° |
| C4 | C | C1 | C2 | 0.8° | 0.3° |
| C4 | C | C1 | H1 | 179.2° | 179.8° |
| C1 | C | C4 | N | 0.1° | 0.7° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C | C1 | C2 | N1 | 178.2° | 180.0° |
| C | C1 | C2 | C3 | 0.8° | 0.0° |
| C1 | C | C4 | H4 | 179.9° | 180.0° |
| H | C | C4 | N | 179.9° | 179.7° |
| H | C | C1 | C2 | 179.3° | 180.0° |
| H | C | C1 | H1 | 0.8° | 0.1° |
| H | C | C4 | H4 | 0.1° | 0.4° |
| N | C3 | C2 | C1 | 0.2° | 0.0° |
| N | C3 | C2 | N1 | 178.8° | 180.0° |
| N | C3 | C2 | H3 | 180.0° | 179.8° |
| C3 | N | C4 | H4 | 179.5° | 180.0° |
| C4 | N | C3 | C2 | 0.5° | 0.3° |
| C4 | N | C3 | H3 | 179.5° | 179.9° |
| O | C5 | N1 | C6 | 178.7° | 179.9° |
| O | C5 | N1 | C2 | 4.0° | 4.7° |
| O | C5 | N1 | HN1 | 176.1° | 175.3° |
| O | C5 | C6 | C11 | 39.8° | 0.3° |
| O | C5 | C6 | C7 | 136.9° | 180.0° |
| CL | C11 | C6 | C5 | 0.2° | 0.4° |
| CL | C11 | C6 | C10 | 176.8° | 179.4° |
| CL | C11 | C6 | C7 | 176.5° | 180.0° |
| CL | C11 | C10 | C9 | 175.2° | 180.0° |
| CL | C11 | C10 | H10 | 4.8° | 0.3° |
| C1 | C2 | N1 | C5 | 10.1° | 34.9° |
| C1 | C2 | N1 | C3 | 178.9° | 180.0° |
| C1 | C2 | N1 | HN1 | 169.9° | 145.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.7° |
| H1 | C1 | C2 | N1 | 1.9° | 0.1° |
| H1 | C1 | C2 | C3 | 179.2° | 179.9° |
| C5 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C5 | N1 | C2 | C3 | 168.8° | 145.1° |
| N1 | C5 | C6 | C11 | 141.4° | 179.7° |
| N1 | C5 | C6 | C7 | 41.9° | 0.1° |
| N1 | C2 | C3 | H3 | 1.2° | 0.3° |
| C2 | N1 | C5 | C6 | 174.8° | 175.3° |
| HN1 | N1 | C2 | C3 | 11.2° | 35.0° |
| HN1 | N1 | C5 | C6 | 5.2° | 4.8° |
| CL1 | C9 | C8 | C7 | 177.1° | 180.0° |
| CL1 | C9 | C8 | C10 | 177.8° | 180.0° |
| CL1 | C9 | C8 | H8 | 2.9° | 0.0° |
| CL1 | C9 | C10 | C11 | 175.9° | 179.7° |
| CL1 | C9 | C10 | H10 | 4.1° | 0.0° |
| C5 | C6 | C11 | C7 | 176.8° | 179.7° |
| C5 | C6 | C7 | C8 | 175.8° | 180.0° |
| C5 | C6 | C7 | H7 | 4.2° | 0.1° |
| C5 | C6 | C11 | C10 | 177.0° | 179.7° |
| C11 | C6 | C7 | C8 | 1.0° | 0.3° |
| C11 | C6 | C7 | H7 | 179.0° | 179.7° |
| C6 | C11 | C10 | C9 | 1.6° | 0.6° |
| C6 | C11 | C10 | H10 | 178.4° | 179.6° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.0° |
| C6 | C7 | C8 | H8 | 179.2° | 179.9° |
| C7 | C6 | C11 | C10 | 0.2° | 0.6° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| H7 | C7 | C8 | C9 | 179.2° | 179.9° |
| H7 | C7 | C8 | H8 | 0.8° | 0.0° |
| C8 | C9 | C10 | C11 | 1.9° | 0.3° |
| C8 | C9 | C10 | H10 | 178.1° | 180.0° |
| H8 | C8 | C9 | C10 | 179.3° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
