KKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.39Å | |
| C3 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.28Å | |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C2 | N | sing | 1.36Å | 1.36Å | |
| O | C1 | doub | 1.21Å | 1.26Å | |
| C9 | N | sing | 1.35Å | 1.39Å | |
| C9 | O2 | doub | 1.22Å | 1.21Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| C1 | C | sing | 1.51Å | 1.53Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.4° | 120.9° |
| C5 | C6 | C7 | 120.6° | 120.5° |
| C6 | C5 | H3 | 119.8° | 119.6° |
| C5 | C6 | H4 | 119.7° | 119.7° |
| C5 | C4 | C3 | 120.1° | 119.6° |
| C5 | C4 | H2 | 120.0° | 120.2° |
| C4 | C5 | H3 | 119.8° | 119.5° |
| C6 | C7 | C8 | 119.7° | 119.5° |
| C7 | C6 | H4 | 119.7° | 119.7° |
| C6 | C7 | H8 | 120.2° | 120.3° |
| C4 | C3 | N1 | 118.5° | 121.7° |
| C4 | C3 | C8 | 119.4° | 119.3° |
| C3 | C4 | H2 | 120.0° | 120.1° |
| C7 | C8 | C3 | 119.9° | 120.1° |
| C7 | C8 | C9 | 120.8° | 121.9° |
| C8 | C7 | H8 | 120.1° | 120.2° |
| N1 | C3 | C8 | 122.1° | 119.0° |
| C3 | N1 | C2 | 116.4° | 121.6° |
| C3 | C8 | C9 | 119.3° | 118.0° |
| N1 | C2 | N | 126.6° | 123.4° |
| N1 | C2 | H1 | 116.7° | 118.3° |
| C8 | C9 | N | 113.9° | 117.4° |
| C8 | C9 | O2 | 125.4° | 121.4° |
| C2 | N | C9 | 121.6° | 120.6° |
| C2 | N | C | 120.5° | 119.7° |
| N | C2 | H1 | 116.7° | 118.3° |
| O | C1 | C | 114.6° | 119.9° |
| O | C1 | O1 | 125.0° | 120.0° |
| N | C9 | O2 | 120.6° | 121.2° |
| C9 | N | C | 117.9° | 119.7° |
| N | C | C1 | 112.1° | 109.5° |
| N | C | H6 | 108.8° | 109.5° |
| N | C | H7 | 108.8° | 109.5° |
| C | C1 | O1 | 120.1° | 120.0° |
| C1 | C | H6 | 108.8° | 109.4° |
| C1 | C | H7 | 108.8° | 109.5° |
| C1 | O1 | H5 | 109.5° | 117.0° |
| H6 | C | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | H2 | 178.9° | 179.9° |
| C5 | C6 | C7 | H8 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | N1 | 178.6° | 180.0° |
| C5 | C4 | C3 | C8 | 0.8° | 0.0° |
| C4 | C5 | C6 | H4 | 178.7° | 179.9° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 2.1° | 0.0° |
| C6 | C7 | C8 | C9 | 176.7° | 179.7° |
| C7 | C6 | C5 | H3 | 178.7° | 180.0° |
| C4 | C3 | C8 | C7 | 2.4° | 0.0° |
| C4 | C3 | N1 | C8 | 179.4° | 180.0° |
| C4 | C3 | N1 | C2 | 177.2° | 180.0° |
| C4 | C3 | C8 | C9 | 176.4° | 179.7° |
| C3 | C4 | C5 | H3 | 179.0° | 180.0° |
| C7 | C8 | C3 | N1 | 177.0° | 180.0° |
| C7 | C8 | C3 | C9 | 178.8° | 179.7° |
| C7 | C8 | C9 | N | 179.7° | 179.8° |
| C7 | C8 | C9 | O2 | 0.5° | 0.3° |
| C8 | C7 | C6 | H4 | 179.8° | 179.9° |
| N1 | C3 | C8 | C9 | 4.2° | 0.3° |
| C3 | N1 | C2 | N | 0.0° | 0.0° |
| C3 | N1 | C2 | H1 | 179.9° | 179.7° |
| N1 | C3 | C4 | H2 | 1.4° | 0.1° |
| C8 | C3 | N1 | C2 | 3.4° | 0.0° |
| C3 | C8 | C9 | N | 1.5° | 0.5° |
| C3 | C8 | C9 | O2 | 179.3° | 180.0° |
| C8 | C3 | C4 | H2 | 179.2° | 179.9° |
| C3 | C8 | C7 | H8 | 177.9° | 180.0° |
| N1 | C2 | N | H1 | 180.0° | 179.8° |
| N1 | C2 | N | C9 | 2.7° | 0.3° |
| N1 | C2 | N | C | 179.0° | 179.8° |
| C8 | C9 | N | C2 | 1.7° | 0.5° |
| C8 | C9 | N | O2 | 179.2° | 179.4° |
| C8 | C9 | N | C | 179.9° | 179.5° |
| C9 | C8 | C7 | H8 | 3.3° | 0.3° |
| C2 | N | C9 | C | 178.4° | 180.0° |
| C2 | N | C9 | O2 | 177.5° | 180.0° |
| C2 | N | C | C1 | 108.8° | 90.0° |
| C2 | N | C | H6 | 11.6° | 30.0° |
| C2 | N | C | H7 | 130.8° | 150.0° |
| O | C1 | C | N | 20.8° | 0.3° |
| O | C1 | C | O1 | 173.9° | 179.7° |
| O | C1 | O1 | H5 | 0.0° | 0.3° |
| O | C1 | C | H6 | 99.6° | 120.3° |
| O | C1 | C | H7 | 141.2° | 119.8° |
| C9 | N | C | C1 | 69.6° | 90.0° |
| C9 | N | C2 | H1 | 177.3° | 180.0° |
| C9 | N | C | H6 | 170.0° | 150.0° |
| C9 | N | C | H7 | 50.8° | 30.0° |
| O2 | C9 | N | C | 0.9° | 0.0° |
| N | C | C1 | H6 | 120.4° | 120.0° |
| N | C | C1 | H7 | 120.4° | 120.1° |
| N | C | C1 | O1 | 153.1° | 180.0° |
| C | N | C2 | H1 | 1.0° | 0.0° |
| N | C | H6 | H7 | 118.8° | 120.0° |
| C | C1 | O1 | H5 | 173.2° | 180.0° |
| C1 | C | H6 | H7 | 118.8° | 119.9° |
| O1 | C1 | C | H6 | 86.5° | 59.9° |
| O1 | C1 | C | H7 | 32.7° | 59.9° |
| H2 | C4 | C5 | H3 | 1.0° | 0.0° |
| H3 | C5 | C6 | H4 | 1.3° | 0.1° |
| H4 | C6 | C7 | H8 | 0.3° | 0.1° |
