GT0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C7 | sing | 1.51Å | 1.52Å | |
| O1 | C4 | sing | 1.36Å | 1.39Å | |
| C7 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | N1 | sing | 1.32Å | 1.40Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| N1 | C8 | doub | 1.32Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.51Å | 1.55Å | |
| C6 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | O3 | sing | 1.43Å | 1.45Å | |
| C8 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C5 | sing | 1.51Å | 1.54Å | |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| C5 | O2 | sing | 1.43Å | 1.44Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C7 | C4 | 121.4° | 119.6° |
| C9 | C7 | N1 | 118.8° | 119.7° |
| C7 | C9 | H10 | 109.5° | 109.5° |
| C7 | C9 | H11 | 109.5° | 109.4° |
| C7 | C9 | H12 | 109.5° | 109.5° |
| O1 | C4 | C7 | 120.4° | 120.5° |
| O1 | C4 | C6 | 120.0° | 120.5° |
| C4 | O1 | H13 | 109.5° | 114.0° |
| C4 | C7 | N1 | 119.8° | 120.7° |
| C7 | C4 | C6 | 119.6° | 119.0° |
| C7 | N1 | C8 | 121.3° | 121.8° |
| C4 | C6 | C1 | 118.8° | 120.8° |
| C4 | C6 | C2 | 120.0° | 118.4° |
| N1 | C8 | C2 | 120.4° | 120.9° |
| N1 | C8 | H1 | 119.8° | 119.6° |
| C1 | C6 | C2 | 121.2° | 120.8° |
| C6 | C1 | O3 | 110.9° | 109.5° |
| C6 | C1 | H2 | 109.1° | 109.5° |
| C6 | C1 | H3 | 109.1° | 109.5° |
| C6 | C2 | C8 | 118.9° | 119.1° |
| C6 | C2 | C5 | 121.6° | 120.4° |
| C1 | O3 | C3 | 111.9° | 114.0° |
| O3 | C1 | H2 | 109.1° | 109.4° |
| O3 | C1 | H3 | 109.1° | 109.5° |
| C8 | C2 | C5 | 119.5° | 120.4° |
| C2 | C8 | H1 | 119.8° | 119.5° |
| C2 | C5 | O2 | 111.0° | 109.5° |
| C2 | C5 | H7 | 109.1° | 109.5° |
| C2 | C5 | H8 | 109.1° | 109.5° |
| O3 | C3 | H4 | 109.5° | 109.5° |
| O3 | C3 | H5 | 109.5° | 109.5° |
| O3 | C3 | H6 | 109.5° | 109.5° |
| O2 | C5 | H7 | 109.1° | 109.5° |
| O2 | C5 | H8 | 109.1° | 109.4° |
| C5 | O2 | H9 | 109.5° | 114.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.4° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H10 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C7 | C4 | O1 | 0.3° | 0.0° |
| C9 | C7 | C4 | N1 | 179.6° | 180.0° |
| C9 | C7 | C4 | C6 | 179.8° | 180.0° |
| C9 | C7 | N1 | C8 | 179.9° | 180.0° |
| C7 | C9 | H10 | H11 | 120.0° | 119.9° |
| C7 | C9 | H10 | H12 | 120.0° | 120.1° |
| C7 | C9 | H11 | H12 | 120.0° | 120.0° |
| O1 | C4 | C7 | C6 | 179.9° | 179.9° |
| O1 | C4 | C7 | N1 | 180.0° | 179.9° |
| O1 | C4 | C6 | C1 | 0.5° | 0.0° |
| O1 | C4 | C6 | C2 | 179.8° | 179.9° |
| C4 | C7 | N1 | C8 | 0.5° | 0.0° |
| C7 | C4 | C6 | C1 | 179.6° | 180.0° |
| C7 | C4 | C6 | C2 | 0.1° | 0.0° |
| C4 | C7 | C9 | H10 | 179.7° | 90.0° |
| C4 | C7 | C9 | H11 | 59.6° | 150.0° |
| C4 | C7 | C9 | H12 | 60.3° | 30.0° |
| C7 | C4 | O1 | H13 | 180.0° | 90.0° |
| N1 | C7 | C4 | C6 | 0.1° | 0.0° |
| C7 | N1 | C8 | C2 | 0.6° | 0.0° |
| C7 | N1 | C8 | H1 | 179.5° | 179.7° |
| N1 | C7 | C9 | H10 | 0.0° | 89.9° |
| N1 | C7 | C9 | H11 | 120.0° | 30.0° |
| N1 | C7 | C9 | H12 | 120.0° | 150.0° |
| C4 | C6 | C1 | C2 | 179.7° | 180.0° |
| C4 | C6 | C1 | O3 | 110.0° | 90.0° |
| C4 | C6 | C2 | C8 | 0.0° | 0.0° |
| C4 | C6 | C2 | C5 | 179.7° | 179.8° |
| C4 | C6 | C1 | H2 | 129.8° | 150.0° |
| C4 | C6 | C1 | H3 | 10.2° | 30.0° |
| C6 | C4 | O1 | H13 | 0.2° | 90.0° |
| N1 | C8 | C2 | C6 | 0.3° | 0.0° |
| N1 | C8 | C2 | H1 | 180.0° | 179.7° |
| N1 | C8 | C2 | C5 | 180.0° | 179.7° |
| C6 | C1 | O3 | H2 | 120.2° | 119.9° |
| C6 | C1 | O3 | H3 | 120.2° | 120.0° |
| C1 | C6 | C2 | C8 | 179.7° | 180.0° |
| C1 | C6 | C2 | C5 | 0.6° | 0.3° |
| C6 | C1 | O3 | C3 | 74.8° | 180.0° |
| C6 | C1 | H2 | H3 | 119.4° | 120.0° |
| C2 | C6 | C1 | O3 | 69.8° | 90.0° |
| C6 | C2 | C8 | C5 | 179.7° | 179.8° |
| C6 | C2 | C5 | O2 | 179.8° | 179.7° |
| C6 | C2 | C8 | H1 | 179.7° | 179.7° |
| C2 | C6 | C1 | H2 | 50.5° | 29.9° |
| C2 | C6 | C1 | H3 | 170.0° | 150.0° |
| C6 | C2 | C5 | H7 | 59.5° | 60.2° |
| C6 | C2 | C5 | H8 | 60.0° | 59.8° |
| O3 | C1 | H2 | H3 | 119.4° | 120.0° |
| C1 | O3 | C3 | H4 | 180.0° | 180.0° |
| C1 | O3 | C3 | H5 | 60.0° | 60.0° |
| C1 | O3 | C3 | H6 | 60.0° | 60.0° |
| C8 | C2 | C5 | O2 | 0.1° | 0.0° |
| C8 | C2 | C5 | H7 | 120.1° | 120.0° |
| C8 | C2 | C5 | H8 | 120.4° | 120.0° |
| C2 | C5 | O2 | H7 | 120.2° | 120.0° |
| C2 | C5 | O2 | H8 | 120.2° | 120.0° |
| C5 | C2 | C8 | H1 | 0.0° | 0.1° |
| C2 | C5 | H7 | H8 | 119.3° | 120.0° |
| C2 | C5 | O2 | H9 | 180.0° | 180.0° |
| C3 | O3 | C1 | H2 | 164.9° | 60.1° |
| C3 | O3 | C1 | H3 | 45.4° | 60.0° |
| O3 | C3 | H4 | H5 | 120.0° | 120.0° |
| O3 | C3 | H4 | H6 | 120.0° | 120.1° |
| O3 | C3 | H5 | H6 | 120.0° | 120.0° |
| O2 | C5 | H7 | H8 | 119.3° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 119.9° |
| H7 | C5 | O2 | H9 | 59.7° | 60.0° |
| H8 | C5 | O2 | H9 | 59.8° | 60.0° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
