HVQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C7 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | S6 | sing | 1.76Å | 1.70Å | Aromatic |
| C5 | S6 | sing | 1.76Å | 1.69Å | Aromatic |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 1.01Å | 1.00Å | |
| N1 | H9 | sing | 1.01Å | 1.00Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 113.0° | 109.5° |
| N1 | C2 | H11 | 108.6° | 109.5° |
| N1 | C2 | H12 | 108.6° | 109.5° |
| C2 | N1 | H8 | 109.5° | 109.5° |
| C2 | N1 | H9 | 109.4° | 109.5° |
| C2 | N1 | H10 | 109.4° | 109.5° |
| C2 | C3 | C4 | 125.3° | 122.6° |
| C2 | C3 | C7 | 123.7° | 122.5° |
| C3 | C2 | H11 | 108.6° | 109.4° |
| C3 | C2 | H12 | 108.6° | 109.5° |
| C4 | C3 | C7 | 111.0° | 114.9° |
| C3 | C4 | C5 | 111.3° | 114.9° |
| C3 | C4 | H13 | 124.4° | 122.5° |
| C3 | C7 | S6 | 113.2° | 109.6° |
| C3 | C7 | H15 | 123.4° | 125.2° |
| C4 | C5 | S6 | 113.4° | 109.6° |
| C4 | C5 | H14 | 123.3° | 125.2° |
| C5 | C4 | H13 | 124.3° | 122.5° |
| C7 | S6 | C5 | 91.1° | 91.0° |
| S6 | C7 | H15 | 123.4° | 125.2° |
| S6 | C5 | H14 | 123.3° | 125.2° |
| H11 | C2 | H12 | 109.5° | 109.4° |
| H8 | N1 | H9 | 109.5° | 109.4° |
| H8 | N1 | H10 | 109.5° | 109.5° |
| H9 | N1 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H11 | 120.5° | 120.0° |
| N1 | C2 | C3 | H12 | 120.5° | 120.1° |
| N1 | C2 | C3 | C4 | 74.0° | 90.0° |
| N1 | C2 | C3 | C7 | 106.4° | 89.7° |
| N1 | C2 | H11 | H12 | 118.4° | 120.1° |
| C2 | N1 | H8 | H9 | 120.0° | 120.0° |
| C2 | N1 | H8 | H10 | 120.0° | 120.0° |
| C2 | N1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C3 | C4 | C7 | 179.6° | 179.8° |
| C2 | C3 | C4 | C5 | 179.2° | 180.0° |
| C2 | C3 | C7 | S6 | 179.6° | 180.0° |
| C3 | C2 | H11 | H12 | 118.4° | 119.9° |
| C2 | C3 | C7 | H15 | 0.4° | 0.1° |
| C3 | C2 | N1 | H8 | 180.0° | 60.0° |
| C3 | C2 | N1 | H9 | 60.0° | 60.0° |
| C3 | C2 | N1 | H10 | 60.0° | 180.0° |
| C2 | C3 | C4 | H13 | 0.8° | 0.1° |
| C3 | C4 | C5 | H13 | 180.0° | 179.9° |
| C4 | C3 | C7 | S6 | 0.0° | 0.2° |
| C3 | C4 | C5 | S6 | 0.6° | 0.1° |
| C4 | C3 | C2 | H11 | 46.6° | 149.9° |
| C4 | C3 | C2 | H12 | 165.5° | 30.0° |
| C3 | C4 | C5 | H14 | 179.4° | 180.0° |
| C4 | C3 | C7 | H15 | 179.9° | 179.7° |
| C7 | C3 | C4 | C5 | 0.4° | 0.2° |
| C3 | C7 | S6 | H15 | 180.0° | 179.9° |
| C3 | C7 | S6 | C5 | 0.3° | 0.1° |
| C7 | C3 | C2 | H11 | 133.0° | 30.3° |
| C7 | C3 | C2 | H12 | 14.1° | 150.2° |
| C7 | C3 | C4 | H13 | 179.6° | 179.7° |
| C4 | C5 | S6 | C7 | 0.5° | 0.0° |
| C4 | C5 | S6 | H14 | 180.0° | 179.9° |
| C7 | S6 | C5 | H14 | 179.5° | 179.9° |
| C5 | S6 | C7 | H15 | 179.8° | 179.8° |
| S6 | C5 | C4 | H13 | 179.4° | 179.8° |
| H11 | C2 | N1 | H8 | 59.4° | 180.0° |
| H11 | C2 | N1 | H9 | 60.6° | 60.0° |
| H11 | C2 | N1 | H10 | 179.4° | 60.0° |
| H12 | C2 | N1 | H8 | 59.5° | 60.0° |
| H12 | C2 | N1 | H9 | 179.5° | 180.0° |
| H12 | C2 | N1 | H10 | 60.5° | 60.0° |
| H14 | C5 | C4 | H13 | 0.6° | 0.1° |
| H8 | N1 | H9 | H10 | 120.0° | 120.0° |
