H2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C6 | sing | 1.51Å | 1.44Å | |
| C6 | C7 | doub | 1.33Å | 1.37Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.44Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.69Å | Aromatic |
| C8 | C5 | doub | 1.33Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.46Å | |
| C4 | N1 | sing | 1.47Å | 1.55Å | |
| N1 | C3 | sing | 1.47Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.59Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C6 | C7 | 126.9° | 125.2° |
| C9 | C6 | S1 | 120.2° | 125.2° |
| C6 | C9 | H14 | 109.5° | 109.5° |
| C6 | C9 | H15 | 109.5° | 109.5° |
| C6 | C9 | H16 | 109.5° | 109.5° |
| C7 | C6 | S1 | 112.8° | 109.6° |
| C6 | C7 | C8 | 111.1° | 114.9° |
| C6 | C7 | H5 | 124.4° | 122.5° |
| C6 | S1 | C5 | 91.9° | 91.0° |
| C7 | C8 | C5 | 111.6° | 114.9° |
| C8 | C7 | H5 | 124.4° | 122.5° |
| C7 | C8 | H6 | 124.2° | 122.6° |
| S1 | C5 | C8 | 112.5° | 109.6° |
| S1 | C5 | C4 | 120.8° | 125.2° |
| C8 | C5 | C4 | 126.7° | 125.2° |
| C5 | C8 | H6 | 124.2° | 122.5° |
| C5 | C4 | N1 | 105.8° | 109.5° |
| C5 | C4 | H3 | 110.4° | 109.5° |
| C5 | C4 | H4 | 110.4° | 109.5° |
| C4 | N1 | C3 | 114.5° | 111.0° |
| C4 | N1 | H1 | 108.2° | 111.0° |
| N1 | C4 | H3 | 110.4° | 109.4° |
| N1 | C4 | H4 | 110.4° | 109.4° |
| N1 | C3 | C2 | 116.1° | 109.4° |
| C3 | N1 | H1 | 108.2° | 111.0° |
| N1 | C3 | H11 | 107.8° | 109.5° |
| N1 | C3 | H12 | 107.8° | 109.5° |
| C3 | C2 | C1 | 102.6° | 109.5° |
| C3 | C2 | O1 | 113.9° | 109.5° |
| C3 | C2 | H10 | 108.4° | 109.4° |
| C2 | C3 | H11 | 107.8° | 109.4° |
| C2 | C3 | H12 | 107.8° | 109.5° |
| C1 | C2 | O1 | 111.9° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 108.9° | 109.4° |
| O1 | C2 | H10 | 110.7° | 109.5° |
| C2 | O1 | H13 | 109.5° | 114.0° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H16 | 109.4° | 109.4° |
| H15 | C9 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C6 | C7 | S1 | 178.5° | 179.9° |
| C9 | C6 | C7 | C8 | 178.2° | 180.0° |
| C9 | C6 | S1 | C5 | 178.5° | 179.9° |
| C9 | C6 | C7 | H5 | 1.8° | 0.1° |
| C6 | C9 | H14 | H15 | 120.0° | 120.0° |
| C6 | C9 | H14 | H16 | 120.0° | 120.0° |
| C6 | C9 | H15 | H16 | 120.0° | 120.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.8° |
| C7 | C6 | S1 | C5 | 0.2° | 0.2° |
| C6 | C7 | C8 | C5 | 0.3° | 0.1° |
| C6 | C7 | C8 | H6 | 179.7° | 179.9° |
| C7 | C6 | C9 | H14 | 178.5° | 89.9° |
| C7 | C6 | C9 | H15 | 61.5° | 150.1° |
| C7 | C6 | C9 | H16 | 58.5° | 30.0° |
| S1 | C6 | C7 | C8 | 0.3° | 0.1° |
| C6 | S1 | C5 | C8 | 0.0° | 0.3° |
| C6 | S1 | C5 | C4 | 179.7° | 180.0° |
| S1 | C6 | C7 | H5 | 179.7° | 180.0° |
| S1 | C6 | C9 | H14 | 0.0° | 89.9° |
| S1 | C6 | C9 | H15 | 120.0° | 30.1° |
| S1 | C6 | C9 | H16 | 120.0° | 150.1° |
| C7 | C8 | C5 | S1 | 0.2° | 0.2° |
| C7 | C8 | C5 | H6 | 180.0° | 180.0° |
| C7 | C8 | C5 | C4 | 179.5° | 180.0° |
| S1 | C5 | C8 | C4 | 179.7° | 179.7° |
| S1 | C5 | C4 | N1 | 55.9° | 90.3° |
| S1 | C5 | C4 | H3 | 63.5° | 149.7° |
| S1 | C5 | C4 | H4 | 175.3° | 29.7° |
| S1 | C5 | C8 | H6 | 179.8° | 179.8° |
| C8 | C5 | C4 | N1 | 123.8° | 90.0° |
| C8 | C5 | C4 | H3 | 116.8° | 30.0° |
| C8 | C5 | C4 | H4 | 4.4° | 150.0° |
| C5 | C8 | C7 | H5 | 179.7° | 179.8° |
| C5 | C4 | N1 | H3 | 119.4° | 120.0° |
| C5 | C4 | N1 | H4 | 119.4° | 120.0° |
| C5 | C4 | N1 | C3 | 67.4° | 180.0° |
| C5 | C4 | N1 | H1 | 53.3° | 56.1° |
| C5 | C4 | H3 | H4 | 121.7° | 120.0° |
| C4 | C5 | C8 | H6 | 0.5° | 0.1° |
| C4 | N1 | C3 | H1 | 120.7° | 123.9° |
| C4 | N1 | C3 | C2 | 124.0° | 180.0° |
| N1 | C4 | H3 | H4 | 121.7° | 120.0° |
| C4 | N1 | C3 | H11 | 115.0° | 60.0° |
| C4 | N1 | C3 | H12 | 3.0° | 60.0° |
| N1 | C3 | C2 | H11 | 121.0° | 120.0° |
| N1 | C3 | C2 | H12 | 121.0° | 120.0° |
| N1 | C3 | C2 | C1 | 171.8° | 175.0° |
| N1 | C3 | C2 | O1 | 67.0° | 65.0° |
| C3 | N1 | C4 | H3 | 173.2° | 60.0° |
| C3 | N1 | C4 | H4 | 52.0° | 60.0° |
| N1 | C3 | C2 | H10 | 56.7° | 55.1° |
| N1 | C3 | H11 | H12 | 116.9° | 120.1° |
| C3 | C2 | C1 | O1 | 122.5° | 120.0° |
| C3 | C2 | C1 | H10 | 114.8° | 119.9° |
| C3 | C2 | O1 | H10 | 122.4° | 120.0° |
| C2 | C3 | N1 | H1 | 3.3° | 56.1° |
| C3 | C2 | C1 | H7 | 180.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 180.0° |
| C3 | C2 | C1 | H9 | 60.0° | 60.0° |
| C2 | C3 | H11 | H12 | 117.0° | 120.0° |
| C3 | C2 | O1 | H13 | 180.0° | 180.0° |
| C1 | C2 | O1 | H10 | 121.7° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 67.2° | 65.0° |
| C1 | C2 | C3 | H12 | 50.9° | 55.0° |
| C1 | C2 | O1 | H13 | 64.2° | 60.0° |
| O1 | C2 | C1 | H7 | 57.5° | 180.0° |
| O1 | C2 | C1 | H8 | 62.5° | 60.0° |
| O1 | C2 | C1 | H9 | 177.5° | 60.0° |
| O1 | C2 | C3 | H11 | 53.9° | 55.0° |
| O1 | C2 | C3 | H12 | 172.0° | 175.0° |
| H1 | N1 | C4 | H3 | 66.1° | 63.9° |
| H1 | N1 | C4 | H4 | 172.7° | 176.0° |
| H1 | N1 | C3 | H11 | 124.2° | 176.0° |
| H1 | N1 | C3 | H12 | 117.7° | 63.9° |
| H5 | C7 | C8 | H6 | 0.3° | 0.2° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 65.2° | 59.9° |
| H8 | C1 | C2 | H10 | 174.8° | 60.0° |
| H9 | C1 | C2 | H10 | 54.8° | 180.0° |
| H10 | C2 | C3 | H11 | 177.6° | 175.1° |
| H10 | C2 | C3 | H12 | 64.3° | 64.9° |
| H10 | C2 | O1 | H13 | 57.5° | 60.0° |
| H14 | C9 | H15 | H16 | 119.9° | 120.0° |
