WHV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | S | sing | 1.76Å | 1.77Å | Aromatic |
| S | C4 | sing | 1.71Å | 1.77Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.47Å | |
| C4 | N1 | doub | 1.29Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.43Å | Aromatic |
| C3 | C6 | doub | 1.34Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 113.4° | 111.0° |
| C | N | H14 | 108.5° | 111.0° |
| N | C | H2 | 109.5° | 109.4° |
| N | C | H | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.4° |
| N | C1 | C2 | 108.1° | 109.5° |
| N | C1 | C3 | 108.7° | 109.5° |
| C1 | N | H14 | 108.5° | 111.0° |
| N | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | C3 | 112.6° | 109.5° |
| C2 | C1 | H4 | 108.9° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C3 | S | 120.6° | 126.0° |
| C1 | C3 | C6 | 128.2° | 126.1° |
| C3 | C1 | H4 | 109.1° | 109.4° |
| C3 | S | C4 | 87.9° | 90.3° |
| S | C3 | C6 | 111.2° | 107.9° |
| S | C4 | C5 | 119.1° | 125.0° |
| S | C4 | N1 | 116.5° | 110.1° |
| C5 | C4 | N1 | 124.3° | 124.9° |
| C4 | C5 | H9 | 109.5° | 109.4° |
| C4 | C5 | H10 | 109.5° | 109.4° |
| C4 | C5 | H8 | 109.5° | 109.4° |
| C4 | N1 | C6 | 109.7° | 117.1° |
| N1 | C6 | C3 | 114.7° | 114.6° |
| N1 | C6 | C7 | 117.0° | 122.7° |
| C3 | C6 | C7 | 128.2° | 122.7° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H8 | 109.5° | 109.5° |
| H10 | C5 | H8 | 109.4° | 109.5° |
| H11 | C7 | H13 | 109.4° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H13 | C7 | H12 | 109.5° | 109.5° |
| H2 | C | H | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H7 | 109.5° | 109.4° |
| H6 | C2 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H14 | 120.6° | 124.0° |
| C | N | C1 | C2 | 150.2° | 85.0° |
| C | N | C1 | C3 | 87.3° | 154.9° |
| N | C | H2 | H | 120.0° | 120.0° |
| N | C | H2 | H1 | 120.0° | 119.9° |
| N | C | H | H1 | 120.0° | 120.0° |
| C | N | C1 | H4 | 31.8° | 35.0° |
| N | C1 | C2 | C3 | 120.0° | 120.0° |
| N | C1 | C2 | H4 | 118.8° | 120.0° |
| N | C1 | C3 | H4 | 119.3° | 120.0° |
| N | C1 | C3 | S | 76.6° | 45.1° |
| N | C1 | C3 | C6 | 104.8° | 135.0° |
| C1 | N | C | H2 | 180.0° | 180.0° |
| C1 | N | C | H | 60.0° | 60.0° |
| C1 | N | C | H1 | 60.0° | 60.0° |
| N | C1 | C2 | H5 | 180.0° | 60.0° |
| N | C1 | C2 | H6 | 60.0° | 180.0° |
| N | C1 | C2 | H7 | 60.0° | 60.0° |
| C2 | C1 | C3 | H4 | 121.0° | 120.0° |
| C2 | C1 | C3 | S | 43.1° | 75.0° |
| C2 | C1 | C3 | C6 | 135.5° | 104.9° |
| C2 | C1 | N | H14 | 89.2° | 151.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.1° |
| C1 | C2 | H5 | H7 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C1 | C3 | S | C6 | 178.9° | 179.9° |
| C1 | C3 | S | C4 | 178.6° | 179.9° |
| C1 | C3 | C6 | N1 | 179.2° | 180.0° |
| C1 | C3 | C6 | C7 | 3.5° | 0.1° |
| C3 | C1 | N | H14 | 33.3° | 31.0° |
| C3 | C1 | C2 | H5 | 59.9° | 180.0° |
| C3 | C1 | C2 | H6 | 60.1° | 60.0° |
| C3 | C1 | C2 | H7 | 179.9° | 60.0° |
| C3 | S | C4 | C5 | 176.7° | 179.9° |
| C3 | S | C4 | N1 | 1.0° | 0.0° |
| S | C3 | C6 | N1 | 0.4° | 0.1° |
| S | C3 | C6 | C7 | 175.3° | 180.0° |
| S | C3 | C1 | H4 | 164.1° | 165.1° |
| S | C4 | C5 | N1 | 177.6° | 179.9° |
| S | C4 | N1 | C6 | 1.4° | 0.1° |
| C4 | S | C3 | C6 | 0.3° | 0.0° |
| S | C4 | C5 | H9 | 0.0° | 90.0° |
| S | C4 | C5 | H10 | 120.0° | 30.1° |
| S | C4 | C5 | H8 | 120.0° | 150.0° |
| C5 | C4 | N1 | C6 | 176.2° | 180.0° |
| C4 | C5 | H9 | H10 | 120.0° | 119.9° |
| C4 | C5 | H9 | H8 | 120.0° | 120.0° |
| C4 | C5 | H10 | H8 | 120.0° | 119.9° |
| C4 | N1 | C6 | C3 | 1.2° | 0.1° |
| C4 | N1 | C6 | C7 | 175.0° | 179.9° |
| N1 | C4 | C5 | H9 | 177.6° | 89.9° |
| N1 | C4 | C5 | H10 | 57.6° | 150.0° |
| N1 | C4 | C5 | H8 | 62.4° | 30.1° |
| N1 | C6 | C3 | C7 | 175.7° | 180.0° |
| N1 | C6 | C7 | H11 | 0.0° | 90.0° |
| N1 | C6 | C7 | H13 | 120.0° | 150.0° |
| N1 | C6 | C7 | H12 | 120.0° | 30.0° |
| C3 | C6 | C7 | H11 | 175.6° | 90.0° |
| C3 | C6 | C7 | H13 | 55.6° | 30.0° |
| C3 | C6 | C7 | H12 | 64.4° | 149.9° |
| C6 | C3 | C1 | H4 | 14.6° | 15.0° |
| C6 | C7 | H11 | H13 | 120.0° | 120.0° |
| C6 | C7 | H11 | H12 | 120.0° | 120.0° |
| C6 | C7 | H13 | H12 | 120.0° | 120.0° |
| H9 | C5 | H10 | H8 | 120.0° | 120.1° |
| H11 | C7 | H13 | H12 | 120.0° | 120.0° |
| H14 | N | C | H2 | 59.4° | 56.1° |
| H14 | N | C | H | 60.6° | 63.9° |
| H14 | N | C | H1 | 179.4° | 176.1° |
| H14 | N | C1 | H4 | 152.4° | 89.0° |
| H2 | C | H | H1 | 120.0° | 120.1° |
| H4 | C1 | C2 | H5 | 61.2° | 60.1° |
| H4 | C1 | C2 | H6 | 178.8° | 60.0° |
| H4 | C1 | C2 | H7 | 58.8° | 180.0° |
| H5 | C2 | H6 | H7 | 120.0° | 120.0° |
