GT4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| O3 | C7 | sing | 1.36Å | 1.37Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.43Å | 1.41Å | |
| O2 | C3 | doub | 1.21Å | 1.24Å | |
| C4 | N1 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 112.1° | 114.0° |
| O1 | C1 | H5 | 109.5° | 109.5° |
| O1 | C1 | H6 | 109.4° | 109.5° |
| O1 | C1 | H7 | 109.5° | 109.5° |
| C9 | C8 | C7 | 120.7° | 120.1° |
| C8 | C9 | C4 | 119.7° | 120.0° |
| C9 | C8 | H4 | 119.6° | 120.0° |
| C8 | C9 | H10 | 120.1° | 120.0° |
| C8 | C7 | O3 | 120.0° | 120.0° |
| C8 | C7 | C6 | 119.5° | 120.0° |
| C7 | C8 | H4 | 119.6° | 119.9° |
| C9 | C4 | N1 | 118.3° | 120.0° |
| C9 | C4 | C5 | 119.5° | 120.0° |
| C4 | C9 | H10 | 120.1° | 120.0° |
| O3 | C7 | C6 | 120.5° | 120.0° |
| C7 | O3 | H11 | 109.5° | 114.0° |
| C7 | C6 | C5 | 119.7° | 120.0° |
| C7 | C6 | H3 | 120.1° | 120.0° |
| O1 | C2 | C3 | 113.8° | 109.4° |
| O1 | C2 | H8 | 108.4° | 109.5° |
| O1 | C2 | H9 | 108.4° | 109.5° |
| O2 | C3 | N1 | 123.8° | 120.0° |
| O2 | C3 | C2 | 123.2° | 120.0° |
| N1 | C4 | C5 | 122.1° | 120.1° |
| C4 | N1 | C3 | 127.4° | 120.0° |
| C4 | N1 | H1 | 116.3° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| N1 | C3 | C2 | 112.9° | 120.0° |
| C3 | N1 | H1 | 116.3° | 120.1° |
| C3 | C2 | H8 | 108.4° | 109.4° |
| C3 | C2 | H9 | 108.4° | 109.5° |
| C6 | C5 | H2 | 119.6° | 120.0° |
| C5 | C6 | H3 | 120.2° | 120.0° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H5 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 73.8° | 180.0° |
| O1 | C1 | H5 | H6 | 120.0° | 120.0° |
| O1 | C1 | H5 | H7 | 120.0° | 120.0° |
| O1 | C1 | H6 | H7 | 120.0° | 120.1° |
| C1 | O1 | C2 | H8 | 165.6° | 60.0° |
| C1 | O1 | C2 | H9 | 46.8° | 60.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.5° |
| C8 | C9 | C4 | H10 | 180.0° | 179.5° |
| C9 | C8 | C7 | O3 | 179.7° | 179.7° |
| C9 | C8 | C7 | C6 | 1.8° | 0.2° |
| C8 | C9 | C4 | N1 | 179.1° | 179.8° |
| C8 | C9 | C4 | C5 | 2.0° | 0.6° |
| C7 | C8 | C9 | C4 | 2.1° | 0.5° |
| C8 | C7 | O3 | C6 | 178.4° | 179.9° |
| C8 | C7 | C6 | C5 | 1.4° | 0.0° |
| C8 | C7 | C6 | H3 | 178.6° | 180.0° |
| C7 | C8 | C9 | H10 | 177.9° | 180.0° |
| C8 | C7 | O3 | H11 | 180.0° | 90.0° |
| C9 | C4 | N1 | C5 | 177.0° | 179.7° |
| C9 | C4 | N1 | C3 | 118.4° | 35.4° |
| C9 | C4 | C5 | C6 | 1.6° | 0.3° |
| C9 | C4 | N1 | H1 | 61.6° | 144.4° |
| C9 | C4 | C5 | H2 | 178.3° | 179.8° |
| C4 | C9 | C8 | H4 | 177.9° | 180.0° |
| O3 | C7 | C6 | C5 | 179.8° | 179.9° |
| O3 | C7 | C6 | H3 | 0.2° | 0.1° |
| O3 | C7 | C8 | H4 | 0.3° | 0.1° |
| C7 | C6 | C5 | C4 | 1.3° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 178.6° | 179.9° |
| C6 | C7 | C8 | H4 | 178.2° | 179.8° |
| C6 | C7 | O3 | H11 | 1.5° | 89.9° |
| O1 | C2 | C3 | O2 | 20.0° | 0.0° |
| O1 | C2 | C3 | N1 | 162.5° | 180.0° |
| O1 | C2 | C3 | H8 | 120.6° | 120.0° |
| O1 | C2 | C3 | H9 | 120.6° | 120.0° |
| C2 | O1 | C1 | H5 | 180.0° | 60.0° |
| C2 | O1 | C1 | H6 | 60.0° | 179.9° |
| C2 | O1 | C1 | H7 | 60.0° | 60.0° |
| O1 | C2 | H8 | H9 | 118.0° | 120.1° |
| O2 | C3 | N1 | C4 | 0.1° | 4.4° |
| O2 | C3 | N1 | C2 | 177.6° | 180.0° |
| O2 | C3 | N1 | H1 | 179.9° | 175.4° |
| O2 | C3 | C2 | H8 | 100.7° | 120.0° |
| O2 | C3 | C2 | H9 | 140.6° | 120.0° |
| C4 | N1 | C3 | H1 | 180.0° | 179.8° |
| C4 | N1 | C3 | C2 | 177.5° | 175.6° |
| N1 | C4 | C5 | C6 | 178.6° | 180.0° |
| N1 | C4 | C5 | H2 | 1.4° | 0.1° |
| N1 | C4 | C9 | H10 | 0.9° | 0.3° |
| C5 | C4 | N1 | C3 | 58.6° | 145.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | N1 | H1 | 121.4° | 35.3° |
| C4 | C5 | C6 | H3 | 178.7° | 180.0° |
| C5 | C4 | C9 | H10 | 178.0° | 180.0° |
| N1 | C3 | C2 | H8 | 76.9° | 60.0° |
| N1 | C3 | C2 | H9 | 41.8° | 60.0° |
| C2 | C3 | N1 | H1 | 2.5° | 4.6° |
| C3 | C2 | H8 | H9 | 118.1° | 120.0° |
| H2 | C5 | C6 | H3 | 1.3° | 0.1° |
| H4 | C8 | C9 | H10 | 2.1° | 0.5° |
| H5 | C1 | H6 | H7 | 120.0° | 119.9° |
