IAO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C5 | sing | 1.36Å | 1.37Å | |
| N3 | C10 | sing | 1.39Å | 1.33Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | N4 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| N4 | C9 | sing | 1.36Å | 1.38Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | S1 | sing | 1.77Å | 1.76Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C9 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | S1 | sing | 1.77Å | 1.73Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O2 | C5 | 119.1° | 117.0° |
| O2 | C6 | H2 | 109.5° | 109.5° |
| O2 | C6 | H3 | 109.4° | 109.5° |
| O2 | C6 | H4 | 109.5° | 109.5° |
| O2 | C5 | C4 | 123.4° | 119.7° |
| O2 | C5 | C7 | 117.4° | 119.7° |
| N3 | C10 | N4 | 123.4° | 125.8° |
| N3 | C10 | N2 | 127.1° | 125.8° |
| C10 | N3 | H6 | 109.5° | 120.0° |
| C10 | N3 | H7 | 109.5° | 120.0° |
| C4 | C5 | C7 | 119.1° | 120.6° |
| C5 | C4 | C3 | 120.5° | 120.8° |
| C5 | C4 | H1 | 119.7° | 119.6° |
| C5 | C7 | N4 | 130.4° | 126.9° |
| C5 | C7 | C8 | 120.0° | 117.8° |
| C4 | C3 | C2 | 120.7° | 119.5° |
| C3 | C4 | H1 | 119.7° | 119.7° |
| C4 | C3 | H5 | 119.7° | 120.3° |
| N4 | C10 | N2 | 109.4° | 108.5° |
| C10 | N4 | C7 | 140.3° | 136.9° |
| C10 | N4 | C9 | 105.0° | 106.6° |
| C10 | N2 | N1 | 108.7° | 108.0° |
| N4 | C7 | C8 | 109.4° | 115.4° |
| C7 | N4 | C9 | 113.9° | 116.5° |
| C7 | C8 | C2 | 120.6° | 121.5° |
| C7 | C8 | S1 | 114.3° | 106.4° |
| C3 | C2 | C8 | 119.0° | 119.8° |
| C3 | C2 | O1 | 123.5° | 120.1° |
| C2 | C3 | H5 | 119.7° | 120.2° |
| N4 | C9 | N1 | 111.5° | 109.3° |
| N4 | C9 | S1 | 113.8° | 106.9° |
| N2 | N1 | C9 | 105.2° | 107.5° |
| C2 | C8 | S1 | 125.1° | 132.1° |
| C8 | C2 | O1 | 117.5° | 120.1° |
| C8 | S1 | C9 | 88.3° | 94.8° |
| C2 | O1 | C1 | 117.4° | 117.0° |
| N1 | C9 | S1 | 134.7° | 143.7° |
| O1 | C1 | H8 | 109.5° | 109.4° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H6 | N3 | H7 | 109.5° | 120.0° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | O2 | C5 | C4 | 28.5° | 0.1° |
| C6 | O2 | C5 | C7 | 155.4° | 180.0° |
| O2 | C6 | H2 | H3 | 120.0° | 120.1° |
| O2 | C6 | H2 | H4 | 120.0° | 120.0° |
| O2 | C6 | H3 | H4 | 120.0° | 120.0° |
| O2 | C5 | C4 | C7 | 176.0° | 180.0° |
| O2 | C5 | C4 | C3 | 178.8° | 180.0° |
| O2 | C5 | C7 | N4 | 6.9° | 0.1° |
| O2 | C5 | C7 | C8 | 179.3° | 180.0° |
| O2 | C5 | C4 | H1 | 1.2° | 0.3° |
| C5 | O2 | C6 | H2 | 180.0° | 59.9° |
| C5 | O2 | C6 | H3 | 60.0° | 180.0° |
| C5 | O2 | C6 | H4 | 60.0° | 60.0° |
| N3 | C10 | N4 | N2 | 176.2° | 180.0° |
| N3 | C10 | N4 | C7 | 10.7° | 0.0° |
| N3 | C10 | N4 | C9 | 179.5° | 180.0° |
| N3 | C10 | N2 | N1 | 179.7° | 180.0° |
| C10 | N3 | H6 | H7 | 120.0° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C7 | N4 | 176.8° | 179.9° |
| C4 | C5 | C7 | C8 | 3.0° | 0.0° |
| C5 | C4 | C3 | C2 | 1.9° | 0.0° |
| C5 | C4 | C3 | H5 | 178.1° | 179.7° |
| C7 | C5 | C4 | C3 | 2.8° | 0.1° |
| C5 | C7 | N4 | C10 | 6.3° | 0.1° |
| C5 | C7 | N4 | C8 | 174.3° | 179.9° |
| C5 | C7 | N4 | C9 | 174.4° | 179.9° |
| C5 | C7 | C8 | C2 | 2.3° | 0.0° |
| C5 | C7 | C8 | S1 | 179.6° | 180.0° |
| C7 | C5 | C4 | H1 | 177.2° | 179.7° |
| C4 | C3 | C2 | H5 | 180.0° | 179.8° |
| C4 | C3 | C2 | C8 | 1.1° | 0.0° |
| C4 | C3 | C2 | O1 | 178.7° | 180.0° |
| C10 | N4 | C7 | C9 | 168.2° | 180.0° |
| C10 | N4 | C7 | C8 | 168.1° | 180.0° |
| N4 | C10 | N2 | N1 | 3.7° | 0.0° |
| C10 | N4 | C9 | N1 | 3.4° | 0.0° |
| C10 | N4 | C9 | S1 | 176.7° | 180.0° |
| N4 | C10 | N3 | H6 | 175.5° | 33.3° |
| N4 | C10 | N3 | H7 | 64.5° | 146.7° |
| N2 | C10 | N4 | C7 | 173.1° | 180.0° |
| N2 | C10 | N4 | C9 | 4.3° | 0.0° |
| C10 | N2 | N1 | C9 | 1.5° | 0.1° |
| N2 | C10 | N3 | H6 | 0.0° | 146.7° |
| N2 | C10 | N3 | H7 | 120.0° | 33.3° |
| N4 | C7 | C8 | C2 | 177.3° | 180.0° |
| N4 | C7 | C8 | S1 | 4.6° | 0.1° |
| C7 | N4 | C9 | N1 | 175.6° | 180.0° |
| C7 | N4 | C9 | S1 | 4.5° | 0.0° |
| C7 | C8 | C2 | C3 | 1.3° | 0.0° |
| C8 | C7 | N4 | C9 | 0.1° | 0.0° |
| C7 | C8 | C2 | S1 | 177.9° | 180.0° |
| C7 | C8 | C2 | O1 | 178.5° | 180.0° |
| C7 | C8 | S1 | C9 | 6.0° | 0.1° |
| C3 | C2 | C8 | O1 | 179.9° | 180.0° |
| C3 | C2 | C8 | S1 | 179.2° | 180.0° |
| C3 | C2 | O1 | C1 | 19.3° | 0.0° |
| C2 | C3 | C4 | H1 | 178.1° | 179.7° |
| N4 | C9 | N1 | N2 | 1.2° | 0.1° |
| N4 | C9 | S1 | C8 | 5.8° | 0.0° |
| N4 | C9 | N1 | S1 | 179.8° | 179.9° |
| N2 | N1 | C9 | S1 | 179.0° | 180.0° |
| C2 | C8 | S1 | C9 | 176.0° | 180.0° |
| C8 | C2 | O1 | C1 | 160.9° | 180.0° |
| C8 | C2 | C3 | H5 | 178.9° | 179.8° |
| S1 | C8 | C2 | O1 | 0.7° | 0.0° |
| C8 | S1 | C9 | N1 | 174.3° | 180.0° |
| O1 | C2 | C3 | H5 | 1.3° | 0.2° |
| C2 | O1 | C1 | H8 | 180.0° | 60.1° |
| C2 | O1 | C1 | H9 | 60.0° | 60.0° |
| C2 | O1 | C1 | H10 | 60.0° | 180.0° |
| O1 | C1 | H8 | H9 | 120.0° | 120.0° |
| O1 | C1 | H8 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| H1 | C4 | C3 | H5 | 1.9° | 0.1° |
| H2 | C6 | H3 | H4 | 120.0° | 119.9° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
