4VS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C9 | trip | 1.14Å | 1.14Å | |
| C9 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C6 | sing | 1.41Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| N4 | C10 | sing | 1.37Å | 1.35Å | |
| N4 | C3 | sing | 1.36Å | 1.36Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C10 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C6 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.37Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.41Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | |
| C5 | O | doub | 1.22Å | 1.26Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C9 | C8 | 179.7° | 180.0° |
| C9 | C8 | C10 | 126.0° | 126.5° |
| C9 | C8 | C6 | 127.8° | 126.5° |
| C10 | C8 | C6 | 106.2° | 107.0° |
| C8 | C10 | N4 | 132.7° | 132.4° |
| C8 | C10 | N1 | 106.7° | 107.1° |
| C8 | C6 | C7 | 129.6° | 125.8° |
| C8 | C6 | N2 | 109.9° | 108.5° |
| C1 | C2 | C3 | 109.9° | 109.4° |
| C1 | C2 | H6 | 109.4° | 109.4° |
| C1 | C2 | H7 | 109.4° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.4° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| C10 | N4 | C3 | 118.7° | 120.2° |
| N4 | C10 | N1 | 120.6° | 120.5° |
| C10 | N4 | H5 | 120.6° | 119.9° |
| N4 | C3 | C2 | 115.1° | 120.1° |
| N4 | C3 | C4 | 120.6° | 119.8° |
| C3 | N4 | H5 | 120.7° | 119.9° |
| C7 | C6 | N2 | 120.5° | 125.8° |
| C6 | C7 | H1 | 109.5° | 109.5° |
| C6 | C7 | H2 | 109.5° | 109.4° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C10 | N1 | N2 | 109.8° | 108.1° |
| C10 | N1 | C5 | 124.6° | 119.9° |
| C2 | C3 | C4 | 124.3° | 120.1° |
| C3 | C2 | H6 | 109.4° | 109.5° |
| C3 | C2 | H7 | 109.4° | 109.5° |
| C6 | N2 | N1 | 107.5° | 109.3° |
| C3 | C4 | C5 | 123.5° | 119.8° |
| C3 | C4 | H4 | 118.2° | 120.1° |
| N2 | N1 | C5 | 125.6° | 132.0° |
| N1 | C5 | C4 | 112.0° | 119.7° |
| N1 | C5 | O | 123.3° | 120.1° |
| C4 | C5 | O | 124.7° | 120.1° |
| C5 | C4 | H4 | 118.3° | 120.1° |
| H1 | C7 | H2 | 109.4° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C9 | C8 | C10 | 135.8° | 177.4° |
| N3 | C9 | C8 | C6 | 43.6° | 2.9° |
| C9 | C8 | C10 | C6 | 179.5° | 179.8° |
| C9 | C8 | C10 | N4 | 2.2° | 0.0° |
| C9 | C8 | C6 | C7 | 0.1° | 0.0° |
| C9 | C8 | C10 | N1 | 179.2° | 179.9° |
| C9 | C8 | C6 | N2 | 178.7° | 180.0° |
| C8 | C10 | N4 | N1 | 178.4° | 179.9° |
| C8 | C10 | N4 | C3 | 179.7° | 179.8° |
| C10 | C8 | C6 | C7 | 179.4° | 179.7° |
| C10 | C8 | C6 | N2 | 0.8° | 0.2° |
| C8 | C10 | N1 | N2 | 0.3° | 0.3° |
| C8 | C10 | N1 | C5 | 179.9° | 180.0° |
| C8 | C10 | N4 | H5 | 0.3° | 0.0° |
| C6 | C8 | C10 | N4 | 178.3° | 179.8° |
| C8 | C6 | C7 | N2 | 178.4° | 179.9° |
| C6 | C8 | C10 | N1 | 0.3° | 0.3° |
| C8 | C6 | N2 | N1 | 1.0° | 0.0° |
| C8 | C6 | C7 | H1 | 178.4° | 90.0° |
| C8 | C6 | C7 | H2 | 58.5° | 150.0° |
| C8 | C6 | C7 | H3 | 61.5° | 30.0° |
| C1 | C2 | C3 | N4 | 77.2° | 85.0° |
| C1 | C2 | C3 | H6 | 120.0° | 119.9° |
| C1 | C2 | C3 | H7 | 120.1° | 120.1° |
| C1 | C2 | C3 | C4 | 103.4° | 95.4° |
| C1 | C2 | H6 | H7 | 119.8° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 119.9° |
| C2 | C1 | H8 | H10 | 120.0° | 120.1° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C10 | N4 | C3 | H5 | 180.0° | 179.9° |
| C10 | N4 | C3 | C2 | 179.0° | 180.0° |
| C10 | N4 | C3 | C4 | 1.5° | 0.3° |
| N4 | C10 | N1 | N2 | 179.1° | 179.8° |
| N4 | C10 | N1 | C5 | 1.3° | 0.1° |
| C3 | N4 | C10 | N1 | 1.9° | 0.3° |
| N4 | C3 | C2 | C4 | 179.5° | 179.6° |
| N4 | C3 | C4 | C5 | 0.3° | 0.2° |
| N4 | C3 | C4 | H4 | 179.6° | 179.9° |
| N4 | C3 | C2 | H6 | 42.9° | 35.0° |
| N4 | C3 | C2 | H7 | 162.8° | 155.0° |
| C7 | C6 | N2 | N1 | 179.8° | 179.9° |
| C6 | C7 | H1 | H2 | 120.0° | 120.0° |
| C6 | C7 | H1 | H3 | 120.0° | 120.0° |
| C6 | C7 | H2 | H3 | 120.0° | 120.0° |
| C10 | N1 | N2 | C6 | 0.8° | 0.2° |
| C10 | N1 | N2 | C5 | 179.6° | 179.6° |
| C10 | N1 | C5 | C4 | 0.2° | 0.0° |
| C10 | N1 | C5 | O | 179.7° | 180.0° |
| N1 | C10 | N4 | H5 | 178.1° | 179.9° |
| C2 | C3 | C4 | C5 | 179.8° | 179.9° |
| C2 | C3 | C4 | H4 | 0.2° | 0.2° |
| C3 | C2 | H6 | H7 | 119.8° | 120.0° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | H9 | 60.0° | 60.0° |
| C3 | C2 | C1 | H10 | 60.0° | 60.0° |
| C2 | C3 | N4 | H5 | 1.0° | 0.2° |
| C6 | N2 | N1 | C5 | 179.6° | 179.8° |
| N2 | C6 | C7 | H1 | 0.0° | 90.0° |
| N2 | C6 | C7 | H2 | 120.0° | 30.0° |
| N2 | C6 | C7 | H3 | 120.0° | 150.0° |
| C3 | C4 | C5 | N1 | 0.3° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | O | 179.8° | 179.9° |
| C4 | C3 | C2 | H6 | 136.6° | 144.7° |
| C4 | C3 | C2 | H7 | 16.7° | 24.7° |
| C4 | C3 | N4 | H5 | 178.5° | 179.8° |
| N2 | N1 | C5 | C4 | 179.7° | 179.6° |
| N2 | N1 | C5 | O | 0.2° | 0.4° |
| N1 | C5 | C4 | O | 179.9° | 180.0° |
| N1 | C5 | C4 | H4 | 179.7° | 180.0° |
| O | C5 | C4 | H4 | 0.2° | 0.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H6 | C2 | C1 | H8 | 59.9° | 60.1° |
| H6 | C2 | C1 | H9 | 60.1° | 180.0° |
| H6 | C2 | C1 | H10 | 179.9° | 60.0° |
| H7 | C2 | C1 | H8 | 59.9° | 59.9° |
| H7 | C2 | C1 | H9 | 179.9° | 60.0° |
| H7 | C2 | C1 | H10 | 60.0° | NaN° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
