K0M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.47Å | |
| C2 | C1 | sing | 1.41Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | N | doub | 1.30Å | 1.34Å | Aromatic |
| O1 | C4 | doub | 1.22Å | 1.22Å | |
| C3 | O | sing | 1.35Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.50Å | |
| N | O | sing | 1.21Å | 1.33Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.40Å | |
| N1 | C5 | sing | 1.40Å | 1.41Å | |
| C6 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.40Å | Aromatic |
| C5 | N3 | doub | 1.31Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.35Å | 1.40Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 128.5° | 126.8° |
| C | C1 | N | 122.7° | 126.7° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C2 | C3 | 103.6° | 103.9° |
| C2 | C1 | N | 108.8° | 106.5° |
| C1 | C2 | H10 | 128.2° | 128.0° |
| C2 | C3 | O | 108.6° | 106.1° |
| C2 | C3 | C4 | 135.2° | 126.9° |
| C3 | C2 | H10 | 128.2° | 128.1° |
| C1 | N | O | 108.8° | 112.0° |
| O1 | C4 | C3 | 124.5° | 120.0° |
| O1 | C4 | N1 | 125.4° | 119.9° |
| O | C3 | C4 | 116.0° | 126.9° |
| C3 | O | N | 110.2° | 111.4° |
| C3 | C4 | N1 | 110.1° | 120.0° |
| C4 | N1 | C5 | 128.9° | 120.0° |
| C4 | N1 | H1 | 115.5° | 119.9° |
| N1 | C5 | C6 | 132.1° | 126.0° |
| N1 | C5 | N3 | 116.5° | 126.0° |
| C5 | N1 | H1 | 115.6° | 120.0° |
| C5 | C6 | C7 | 105.0° | 107.8° |
| C6 | C5 | N3 | 110.9° | 108.0° |
| C5 | C6 | H2 | 127.5° | 126.0° |
| C6 | C7 | N2 | 106.9° | 107.9° |
| C7 | C6 | H2 | 127.5° | 126.1° |
| C6 | C7 | H3 | 126.6° | 126.1° |
| C5 | N3 | N2 | 104.7° | 108.2° |
| C7 | N2 | N3 | 112.6° | 108.1° |
| C7 | N2 | C8 | 127.5° | 126.0° |
| N2 | C7 | H3 | 126.6° | 126.0° |
| N3 | N2 | C8 | 119.9° | 125.9° |
| N2 | C8 | H4 | 109.5° | 109.5° |
| N2 | C8 | H5 | 109.5° | 109.5° |
| N2 | C8 | H6 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.4° | 109.4° |
| H4 | C8 | H6 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.4° |
| H8 | C | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N | 179.5° | 180.0° |
| C | C1 | C2 | C3 | 178.9° | 180.0° |
| C | C1 | N | O | 179.3° | 180.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.1° |
| C | C1 | C2 | H10 | 1.1° | 0.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | O | 0.7° | 0.0° |
| C1 | C2 | C3 | C4 | 173.4° | 180.0° |
| C2 | C1 | N | O | 0.2° | 0.1° |
| C2 | C1 | C | H7 | 179.4° | 90.0° |
| C2 | C1 | C | H8 | 59.4° | 30.0° |
| C2 | C1 | C | H9 | 60.6° | 150.0° |
| C3 | C2 | C1 | N | 0.6° | 0.0° |
| C2 | C3 | C4 | O1 | 38.5° | 0.0° |
| C2 | C3 | O | C4 | 175.4° | 180.0° |
| C2 | C3 | O | N | 0.7° | 0.0° |
| C2 | C3 | C4 | N1 | 142.0° | 180.0° |
| C1 | N | O | C3 | 0.3° | 0.1° |
| N | C1 | C | H7 | 0.0° | 90.0° |
| N | C1 | C | H8 | 120.0° | 150.0° |
| N | C1 | C | H9 | 120.0° | 29.9° |
| N | C1 | C2 | H10 | 179.4° | 180.0° |
| O1 | C4 | C3 | O | 147.7° | 180.0° |
| O1 | C4 | C3 | N1 | 179.5° | 180.0° |
| O1 | C4 | N1 | C5 | 4.6° | 0.0° |
| O1 | C4 | N1 | H1 | 175.4° | 179.7° |
| O | C3 | C4 | N1 | 31.8° | 0.0° |
| O | C3 | C2 | H10 | 179.2° | 180.0° |
| C4 | C3 | O | N | 174.7° | 180.0° |
| C3 | C4 | N1 | C5 | 175.9° | 180.0° |
| C3 | C4 | N1 | H1 | 4.1° | 0.3° |
| C4 | C3 | C2 | H10 | 6.6° | 0.0° |
| C4 | N1 | C5 | H1 | 180.0° | 179.6° |
| C4 | N1 | C5 | C6 | 3.9° | 0.3° |
| C4 | N1 | C5 | N3 | 167.5° | 179.7° |
| N1 | C5 | C6 | N3 | 171.7° | 180.0° |
| N1 | C5 | C6 | C7 | 171.1° | 179.9° |
| N1 | C5 | N3 | N2 | 172.2° | 180.0° |
| N1 | C5 | C6 | H2 | 8.9° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | N2 | 0.2° | 0.0° |
| C6 | C5 | N3 | N2 | 0.9° | 0.0° |
| C6 | C5 | N1 | H1 | 176.2° | 180.0° |
| C5 | C6 | C7 | H3 | 179.9° | 180.0° |
| C7 | C6 | C5 | N3 | 0.7° | 0.0° |
| C6 | C7 | N2 | H3 | 180.0° | 179.9° |
| C6 | C7 | N2 | N3 | 0.4° | 0.0° |
| C6 | C7 | N2 | C8 | 178.5° | 180.0° |
| C5 | N3 | N2 | C7 | 0.8° | 0.0° |
| C5 | N3 | N2 | C8 | 178.2° | 180.0° |
| N3 | C5 | N1 | H1 | 12.5° | 0.1° |
| N3 | C5 | C6 | H2 | 179.3° | 180.0° |
| C7 | N2 | N3 | C8 | 179.0° | 180.0° |
| N2 | C7 | C6 | H2 | 179.8° | 180.0° |
| C7 | N2 | C8 | H4 | 178.9° | 90.0° |
| C7 | N2 | C8 | H5 | 61.2° | 30.0° |
| C7 | N2 | C8 | H6 | 58.8° | 150.0° |
| N3 | N2 | C7 | H3 | 179.6° | 180.0° |
| N3 | N2 | C8 | H4 | 0.0° | 90.0° |
| N3 | N2 | C8 | H5 | 120.0° | 150.0° |
| N3 | N2 | C8 | H6 | 120.0° | 30.0° |
| C8 | N2 | C7 | H3 | 1.5° | 0.0° |
| N2 | C8 | H4 | H5 | 120.0° | 120.0° |
| N2 | C8 | H4 | H6 | 120.0° | 120.0° |
| N2 | C8 | H5 | H6 | 120.0° | 120.0° |
| H2 | C6 | C7 | H3 | 0.1° | 0.1° |
| H4 | C8 | H5 | H6 | 120.0° | 119.9° |
| H7 | C | H8 | H9 | 120.0° | 119.9° |
