WHG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.54Å | |
| N | C1 | sing | 1.47Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C3 | sing | 1.47Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.47Å | 1.47Å | |
| C | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.37Å | Aromatic |
| O | C7 | sing | 1.34Å | 1.39Å | Aromatic |
| N2 | O | sing | 1.21Å | 1.38Å | Aromatic |
| C5 | N2 | doub | 1.30Å | 1.37Å | Aromatic |
| N1 | H13 | sing | 1.01Å | 1.00Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 111.8° | 111.0° |
| C | N | C4 | 111.2° | 111.0° |
| N | C | C5 | 113.4° | 109.5° |
| N | C | H1 | 108.5° | 109.5° |
| N | C | H | 108.5° | 109.5° |
| N | C1 | C2 | 107.9° | 109.4° |
| C1 | N | C4 | 110.7° | 110.9° |
| N | C1 | H3 | 109.8° | 109.5° |
| N | C1 | H2 | 109.9° | 109.5° |
| C1 | C2 | N1 | 108.6° | 109.3° |
| C2 | C1 | H3 | 109.8° | 109.5° |
| C2 | C1 | H2 | 109.9° | 109.5° |
| C1 | C2 | H5 | 109.7° | 109.5° |
| C1 | C2 | H4 | 109.7° | 109.5° |
| C2 | N1 | C3 | 113.1° | 110.9° |
| C2 | N1 | H13 | 108.6° | 111.0° |
| N1 | C2 | H5 | 109.7° | 109.5° |
| N1 | C2 | H4 | 109.7° | 109.5° |
| N1 | C3 | C4 | 110.4° | 109.3° |
| C3 | N1 | H13 | 108.5° | 111.0° |
| N1 | C3 | H8 | 109.2° | 109.5° |
| N1 | C3 | H7 | 109.3° | 109.5° |
| C3 | C4 | N | 106.0° | 109.4° |
| C3 | C4 | H10 | 110.3° | 109.5° |
| C3 | C4 | H9 | 110.3° | 109.5° |
| C4 | C3 | H8 | 109.3° | 109.5° |
| C4 | C3 | H7 | 109.2° | 109.5° |
| N | C4 | H10 | 110.3° | 109.5° |
| N | C4 | H9 | 110.3° | 109.5° |
| C | C5 | C6 | 126.5° | 126.8° |
| C | C5 | N2 | 125.5° | 126.8° |
| C5 | C | H1 | 108.5° | 109.5° |
| C5 | C | H | 108.5° | 109.5° |
| C5 | C6 | C7 | 105.6° | 104.0° |
| C6 | C5 | N2 | 107.9° | 106.4° |
| C5 | C6 | H11 | 127.2° | 128.0° |
| C6 | C7 | O | 110.0° | 106.4° |
| C7 | C6 | H11 | 127.2° | 128.0° |
| C6 | C7 | H12 | 125.0° | 126.8° |
| C7 | O | N2 | 107.6° | 111.6° |
| O | C7 | H12 | 125.0° | 126.8° |
| O | N2 | C5 | 108.9° | 111.6° |
| H10 | C4 | H9 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.4° | 109.5° |
| H8 | C3 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C4 | 124.6° | 123.9° |
| C | N | C1 | C2 | 173.2° | 176.8° |
| C | N | C4 | C3 | 171.0° | 176.8° |
| N | C | C5 | H1 | 120.6° | 120.0° |
| N | C | C5 | H | 120.6° | 120.0° |
| N | C | C5 | C6 | 72.2° | 95.0° |
| N | C | C5 | N2 | 111.0° | 84.7° |
| C | N | C4 | H10 | 69.6° | 56.8° |
| C | N | C4 | H9 | 51.5° | 63.3° |
| N | C | H1 | H | 118.2° | 120.0° |
| C | N | C1 | H3 | 67.0° | 63.2° |
| C | N | C1 | H2 | 53.4° | 56.8° |
| N | C1 | C2 | H3 | 119.7° | 120.0° |
| N | C1 | C2 | H2 | 119.8° | 120.0° |
| N | C1 | C2 | N1 | 54.9° | 58.4° |
| C1 | N | C4 | C3 | 64.0° | 59.3° |
| C1 | N | C | C5 | 46.3° | 66.2° |
| C1 | N | C4 | H10 | 55.4° | 179.3° |
| C1 | N | C4 | H9 | 176.5° | 60.6° |
| C1 | N | C | H1 | 166.9° | 173.8° |
| C1 | N | C | H | 74.3° | 53.8° |
| N | C1 | H3 | H2 | 120.7° | 120.0° |
| N | C1 | C2 | H5 | 174.8° | 61.6° |
| N | C1 | C2 | H4 | 65.0° | 178.4° |
| C1 | C2 | N1 | H5 | 119.9° | 119.9° |
| C1 | C2 | N1 | H4 | 119.9° | 120.0° |
| C1 | C2 | N1 | C3 | 56.1° | 59.3° |
| C2 | C1 | N | C4 | 62.2° | 59.3° |
| C1 | C2 | N1 | H13 | 64.4° | 64.6° |
| C2 | C1 | H3 | H2 | 120.7° | 120.1° |
| C1 | C2 | H5 | H4 | 120.4° | 120.1° |
| C2 | N1 | C3 | H13 | 120.6° | 123.9° |
| C2 | N1 | C3 | C4 | 60.2° | 59.3° |
| N1 | C2 | C1 | H3 | 64.9° | 61.6° |
| N1 | C2 | C1 | H2 | 174.7° | 178.3° |
| N1 | C2 | H5 | H4 | 120.4° | 120.1° |
| C2 | N1 | C3 | H8 | 179.7° | 179.3° |
| C2 | N1 | C3 | H7 | 59.9° | 60.6° |
| N1 | C3 | C4 | H8 | 120.1° | 120.0° |
| N1 | C3 | C4 | H7 | 120.1° | 119.9° |
| N1 | C3 | C4 | N | 61.9° | 58.3° |
| N1 | C3 | C4 | H10 | 57.6° | 178.3° |
| N1 | C3 | C4 | H9 | 178.7° | 61.6° |
| C3 | N1 | C2 | H5 | 176.0° | 60.6° |
| C3 | N1 | C2 | H4 | 63.8° | 179.3° |
| N1 | C3 | H8 | H7 | 119.6° | 120.1° |
| C3 | C4 | N | H10 | 119.5° | 120.0° |
| C3 | C4 | N | H9 | 119.5° | 120.0° |
| C4 | C3 | N1 | H13 | 60.4° | 64.6° |
| C3 | C4 | H10 | H9 | 121.6° | 120.0° |
| C4 | C3 | H8 | H7 | 119.6° | 120.0° |
| C4 | N | C | C5 | 78.1° | 170.0° |
| N | C4 | H10 | H9 | 121.6° | 120.1° |
| C4 | N | C | H1 | 42.5° | 50.0° |
| C4 | N | C | H | 161.3° | 70.0° |
| C4 | N | C1 | H3 | 57.6° | 60.7° |
| C4 | N | C1 | H2 | 178.0° | 179.3° |
| N | C4 | C3 | H8 | 178.0° | 178.4° |
| N | C4 | C3 | H7 | 58.3° | 61.6° |
| C | C5 | C6 | N2 | 177.2° | 179.7° |
| C | C5 | C6 | C7 | 177.1° | 179.7° |
| C | C5 | N2 | O | 177.0° | 179.7° |
| C | C5 | C6 | H11 | 2.9° | 0.2° |
| C5 | C | H1 | H | 118.2° | 120.0° |
| C5 | C6 | C7 | H11 | 180.0° | 179.9° |
| C5 | C6 | C7 | O | 0.2° | 0.0° |
| C6 | C5 | N2 | O | 0.3° | 0.0° |
| C5 | C6 | C7 | H12 | 179.8° | 180.0° |
| C6 | C5 | C | H1 | 48.4° | 145.0° |
| C6 | C5 | C | H | 167.2° | 25.0° |
| C6 | C7 | O | H12 | 180.0° | 180.0° |
| C6 | C7 | O | N2 | 0.4° | 0.0° |
| C7 | C6 | C5 | N2 | 0.1° | 0.0° |
| C7 | O | N2 | C5 | 0.4° | 0.0° |
| O | C7 | C6 | H11 | 179.8° | 179.9° |
| N2 | O | C7 | H12 | 179.7° | 180.0° |
| N2 | C5 | C6 | H11 | 179.9° | 179.9° |
| N2 | C5 | C | H1 | 128.4° | 35.3° |
| N2 | C5 | C | H | 9.6° | 155.3° |
| H13 | N1 | C2 | H5 | 55.5° | 175.5° |
| H13 | N1 | C2 | H4 | 175.7° | 55.4° |
| H13 | N1 | C3 | H8 | 59.8° | 55.4° |
| H13 | N1 | C3 | H7 | 179.5° | 175.5° |
| H10 | C4 | C3 | H8 | 62.6° | 61.6° |
| H10 | C4 | C3 | H7 | 177.7° | 58.4° |
| H9 | C4 | C3 | H8 | 58.5° | 58.4° |
| H9 | C4 | C3 | H7 | 61.2° | 178.5° |
| H11 | C6 | C7 | H12 | 0.2° | 0.1° |
| H3 | C1 | C2 | H5 | 55.0° | 178.4° |
| H3 | C1 | C2 | H4 | 175.3° | 58.4° |
| H2 | C1 | C2 | H5 | 65.4° | 58.4° |
| H2 | C1 | C2 | H4 | 54.8° | 61.6° |
