1KP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.22Å | 1.41Å | |
| C7 | N1 | sing | 1.34Å | 1.36Å | |
| C7 | C | sing | 1.49Å | 1.36Å | |
| N1 | C6 | sing | 1.39Å | 1.42Å | |
| O | N | sing | 1.42Å | 1.32Å | |
| C | N | doub | 1.30Å | 1.44Å | |
| C | C1 | sing | 1.48Å | 1.50Å | |
| C6 | C1 | doub | 1.40Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| CL | C5 | sing | 1.74Å | 1.69Å | |
| C1 | C2 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | CL1 | sing | 1.74Å | 1.77Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| O | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | N1 | 126.4° | 126.1° |
| O1 | C7 | C | 125.1° | 126.1° |
| N1 | C7 | C | 108.5° | 107.7° |
| C7 | N1 | C6 | 109.4° | 111.5° |
| C7 | N1 | H3 | 125.3° | 124.3° |
| C7 | C | N | 125.7° | 127.6° |
| C7 | C | C1 | 107.3° | 104.8° |
| N1 | C6 | C1 | 109.3° | 109.5° |
| N1 | C6 | C5 | 130.3° | 131.5° |
| C6 | N1 | H3 | 125.3° | 124.2° |
| O | N | C | 119.2° | 120.0° |
| N | O | H6 | 109.5° | 114.0° |
| N | C | C1 | 127.0° | 127.6° |
| C | C1 | C6 | 105.5° | 106.5° |
| C | C1 | C2 | 135.1° | 133.1° |
| C1 | C6 | C5 | 120.4° | 119.1° |
| C6 | C1 | C2 | 119.4° | 120.4° |
| C6 | C5 | CL | 118.5° | 120.0° |
| C6 | C5 | C4 | 120.4° | 120.1° |
| CL | C5 | C4 | 121.1° | 119.9° |
| C1 | C2 | C3 | 119.9° | 119.8° |
| C1 | C2 | H2 | 120.0° | 120.1° |
| C5 | C4 | C3 | 119.8° | 120.6° |
| C5 | C4 | CL1 | 119.9° | 119.7° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C2 | C3 | H1 | 120.0° | 119.9° |
| C3 | C2 | H2 | 120.0° | 120.1° |
| C3 | C4 | CL1 | 120.2° | 119.7° |
| C4 | C3 | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | N1 | C | 179.2° | 179.3° |
| O1 | C7 | N1 | C6 | 179.3° | 180.0° |
| O1 | C7 | C | N | 0.7° | 0.7° |
| O1 | C7 | C | C1 | 179.3° | 179.6° |
| O1 | C7 | N1 | H3 | 0.7° | 0.1° |
| C7 | N1 | C6 | H3 | 180.0° | 179.9° |
| N1 | C7 | C | N | 180.0° | 180.0° |
| N1 | C7 | C | C1 | 0.1° | 1.0° |
| C7 | N1 | C6 | C1 | 0.0° | 0.0° |
| C7 | N1 | C6 | C5 | 179.8° | 179.2° |
| C | C7 | N1 | C6 | 0.1° | 0.7° |
| C7 | C | N | O | 136.4° | 180.0° |
| C7 | C | N | C1 | 180.0° | 178.7° |
| C7 | C | C1 | C6 | 0.1° | 1.0° |
| C7 | C | C1 | C2 | 179.8° | 179.8° |
| C | C7 | N1 | H3 | 179.9° | 179.3° |
| N1 | C6 | C1 | C | 0.0° | 0.7° |
| N1 | C6 | C1 | C5 | 179.9° | 179.3° |
| N1 | C6 | C5 | CL | 0.8° | 0.5° |
| N1 | C6 | C1 | C2 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 179.9° | 179.6° |
| O | N | C | C1 | 43.7° | 1.3° |
| N | C | C1 | C6 | 180.0° | 180.0° |
| N | C | C1 | C2 | 0.2° | 0.8° |
| C | N | O | H6 | 180.0° | 180.0° |
| C | C1 | C6 | C2 | 179.9° | 179.3° |
| C | C1 | C6 | C5 | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 180.0° | 179.5° |
| C | C1 | C2 | H2 | 0.0° | 0.4° |
| C1 | C6 | C5 | CL | 179.4° | 179.6° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C6 | C1 | C2 | C3 | 0.2° | 0.4° |
| C6 | C1 | C2 | H2 | 179.8° | 179.5° |
| C1 | C6 | N1 | H3 | 180.0° | 180.0° |
| C6 | C5 | CL | C4 | 179.3° | 179.9° |
| C5 | C6 | C1 | C2 | 0.0° | 0.7° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | CL1 | 179.6° | 179.7° |
| C5 | C6 | N1 | H3 | 0.2° | 0.9° |
| CL | C5 | C4 | C3 | 179.3° | 180.0° |
| CL | C5 | C4 | CL1 | 1.1° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H1 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.2° |
| C5 | C4 | C3 | CL1 | 179.6° | 179.8° |
| C5 | C4 | C3 | H1 | 179.9° | 179.8° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | CL1 | 179.4° | 180.0° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| CL1 | C4 | C3 | H1 | 0.5° | 0.1° |
| H1 | C3 | C2 | H2 | 0.2° | 0.0° |
