V60
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | sing | 1.35Å | 1.34Å | Aromatic |
| C8 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.28Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | O1 | doub | 1.22Å | 1.22Å | |
| C5 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C4 | sing | 1.46Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C8 | C7 | 107.6° | 107.2° |
| C8 | N2 | N3 | 111.9° | 110.2° |
| N2 | C8 | H10 | 126.2° | 126.4° |
| C8 | N2 | H13 | 124.1° | 124.9° |
| C8 | C7 | C6 | 105.5° | 105.5° |
| C7 | C8 | H10 | 126.2° | 126.4° |
| C8 | C7 | H12 | 127.2° | 127.3° |
| N2 | N3 | C6 | 104.2° | 110.1° |
| N3 | N2 | H13 | 124.1° | 124.9° |
| C7 | C6 | N3 | 110.7° | 107.0° |
| C7 | C6 | C5 | 127.0° | 126.5° |
| C6 | C7 | H12 | 127.2° | 127.2° |
| N3 | C6 | C5 | 122.2° | 126.5° |
| C6 | C5 | O1 | 121.0° | 120.0° |
| C6 | C5 | N1 | 115.4° | 120.1° |
| O1 | C5 | N1 | 123.4° | 120.0° |
| C5 | N1 | C4 | 123.8° | 120.0° |
| C5 | N1 | H11 | 118.1° | 119.9° |
| N1 | C4 | C2 | 112.8° | 109.5° |
| N1 | C4 | H4 | 108.6° | 109.5° |
| N1 | C4 | H5 | 108.6° | 109.4° |
| C4 | N1 | H11 | 118.1° | 120.0° |
| C3 | C2 | C4 | 110.8° | 109.5° |
| C3 | C2 | C1 | 111.6° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.4° |
| C3 | C2 | H9 | 108.1° | 109.4° |
| C4 | C2 | C1 | 110.0° | 109.5° |
| C2 | C4 | H4 | 108.6° | 109.4° |
| C2 | C4 | H5 | 108.6° | 109.5° |
| C4 | C2 | H9 | 108.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H9 | 108.1° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C7 | H10 | 180.0° | 180.0° |
| C8 | N2 | N3 | H13 | 180.0° | 180.0° |
| N2 | C8 | C7 | C6 | 2.0° | 0.2° |
| C8 | N2 | N3 | C6 | 0.3° | 0.1° |
| N2 | C8 | C7 | H12 | 178.0° | 179.9° |
| C7 | C8 | N2 | N3 | 1.2° | 0.0° |
| C8 | C7 | C6 | H12 | 180.0° | 180.0° |
| C8 | C7 | C6 | N3 | 2.3° | 0.2° |
| C8 | C7 | C6 | C5 | 175.4° | 180.0° |
| C7 | C8 | N2 | H13 | 178.8° | 180.0° |
| N2 | N3 | C6 | C7 | 1.6° | 0.2° |
| N2 | N3 | C6 | C5 | 176.2° | 180.0° |
| N3 | N2 | C8 | H10 | 178.9° | 180.0° |
| C7 | C6 | N3 | C5 | 177.8° | 179.7° |
| C7 | C6 | C5 | O1 | 1.3° | 0.1° |
| C7 | C6 | C5 | N1 | 173.1° | 180.0° |
| C6 | C7 | C8 | H10 | 178.0° | 179.8° |
| N3 | C6 | C5 | O1 | 178.7° | 179.8° |
| N3 | C6 | C5 | N1 | 4.3° | 0.3° |
| N3 | C6 | C7 | H12 | 177.7° | 179.8° |
| C6 | N3 | N2 | H13 | 179.7° | 179.8° |
| C6 | C5 | O1 | N1 | 174.0° | 179.9° |
| C6 | C5 | N1 | C4 | 168.2° | 180.0° |
| C6 | C5 | N1 | H11 | 11.8° | 0.1° |
| C5 | C6 | C7 | H12 | 4.6° | 0.0° |
| O1 | C5 | N1 | C4 | 17.6° | 0.1° |
| O1 | C5 | N1 | H11 | 162.4° | 179.9° |
| C5 | N1 | C4 | H11 | 180.0° | 180.0° |
| C5 | N1 | C4 | C2 | 118.7° | 180.0° |
| C5 | N1 | C4 | H4 | 1.8° | 60.0° |
| C5 | N1 | C4 | H5 | 120.8° | 60.0° |
| N1 | C4 | C2 | C3 | 55.7° | 65.0° |
| N1 | C4 | C2 | H4 | 120.5° | 120.1° |
| N1 | C4 | C2 | H5 | 120.5° | 120.0° |
| N1 | C4 | C2 | C1 | 179.6° | 175.0° |
| N1 | C4 | H4 | H5 | 118.5° | 120.0° |
| N1 | C4 | C2 | H9 | 62.6° | 55.0° |
| C3 | C2 | C4 | C1 | 123.9° | 120.0° |
| C3 | C2 | C4 | H9 | 118.3° | 120.0° |
| C3 | C2 | C1 | H9 | 118.8° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 59.9° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C4 | H4 | 176.2° | 175.0° |
| C3 | C2 | C4 | H5 | 64.8° | 55.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H8 | 120.0° | 120.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C4 | C2 | C1 | H9 | 117.9° | 120.0° |
| C4 | C2 | C1 | H1 | 56.6° | 60.0° |
| C4 | C2 | C1 | H2 | 63.4° | 60.1° |
| C4 | C2 | C1 | H3 | 176.6° | 180.0° |
| C2 | C4 | H4 | H5 | 118.5° | 120.0° |
| C4 | C2 | C3 | H6 | 180.0° | 60.0° |
| C4 | C2 | C3 | H7 | 60.0° | 60.0° |
| C4 | C2 | C3 | H8 | 60.0° | 180.0° |
| C2 | C4 | N1 | H11 | 61.3° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C4 | H4 | 59.9° | 55.0° |
| C1 | C2 | C4 | H5 | 59.1° | 65.0° |
| C1 | C2 | C3 | H6 | 57.1° | 180.0° |
| C1 | C2 | C3 | H7 | 63.0° | 60.0° |
| C1 | C2 | C3 | H8 | 177.1° | 60.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H1 | C1 | C2 | H9 | 61.2° | 179.9° |
| H2 | C1 | C2 | H9 | 178.8° | 60.0° |
| H3 | C1 | C2 | H9 | 58.7° | 59.9° |
| H4 | C4 | C2 | H9 | 57.9° | 65.1° |
| H4 | C4 | N1 | H11 | 178.2° | 120.0° |
| H5 | C4 | C2 | H9 | 176.9° | 175.0° |
| H5 | C4 | N1 | H11 | 59.2° | 120.0° |
| H6 | C3 | H7 | H8 | 120.0° | 120.1° |
| H6 | C3 | C2 | H9 | 61.6° | 60.0° |
| H7 | C3 | C2 | H9 | 178.3° | 180.0° |
| H8 | C3 | C2 | H9 | 58.3° | 60.0° |
| H10 | C8 | C7 | H12 | 2.0° | 0.1° |
| H10 | C8 | N2 | H13 | 1.2° | 0.0° |
