I1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C7 | sing | 1.77Å | 1.76Å | Aromatic |
| S1 | C9 | sing | 1.77Å | 1.74Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C9 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N3 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | C10 | doub | 1.30Å | 1.31Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | S1 | C9 | 88.3° | 94.8° |
| S1 | C7 | C8 | 125.0° | 132.2° |
| S1 | C7 | C6 | 113.6° | 106.3° |
| S1 | C9 | N1 | 135.1° | 144.9° |
| S1 | C9 | N3 | 114.4° | 106.8° |
| C7 | C8 | C2 | 120.1° | 119.9° |
| C8 | C7 | C6 | 121.4° | 121.5° |
| C7 | C8 | H4 | 120.0° | 120.1° |
| C8 | C2 | C1 | 120.1° | 120.3° |
| C8 | C2 | C3 | 118.4° | 119.5° |
| C2 | C8 | H4 | 119.9° | 120.1° |
| C7 | C6 | N3 | 110.6° | 115.2° |
| C7 | C6 | C4 | 119.7° | 117.6° |
| C1 | C2 | C3 | 121.5° | 120.3° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| N1 | C9 | N3 | 110.5° | 108.3° |
| C9 | N1 | N2 | 105.8° | 109.4° |
| C9 | N3 | C6 | 112.9° | 116.9° |
| C9 | N3 | C10 | 106.3° | 104.6° |
| N1 | N2 | C10 | 108.7° | 110.0° |
| C2 | C3 | C4 | 122.5° | 120.8° |
| C2 | C3 | H6 | 118.7° | 119.6° |
| N3 | C6 | C4 | 129.5° | 127.2° |
| C6 | N3 | C10 | 140.6° | 138.5° |
| C6 | C4 | C3 | 117.8° | 120.7° |
| C6 | C4 | C5 | 122.7° | 119.6° |
| N3 | C10 | N2 | 108.7° | 107.6° |
| N3 | C10 | H5 | 125.7° | 126.2° |
| C3 | C4 | C5 | 119.5° | 119.7° |
| C4 | C3 | H6 | 118.8° | 119.6° |
| N2 | C10 | H5 | 125.7° | 126.2° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C4 | C5 | H2 | 109.5° | 109.4° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C7 | C8 | C6 | 178.3° | 180.0° |
| S1 | C7 | C8 | C2 | 180.0° | 180.0° |
| C7 | S1 | C9 | N1 | 175.6° | 180.0° |
| C7 | S1 | C9 | N3 | 3.8° | 0.0° |
| S1 | C7 | C6 | N3 | 3.4° | 0.0° |
| S1 | C7 | C6 | C4 | 178.5° | 180.0° |
| S1 | C7 | C8 | H4 | 0.0° | 0.1° |
| C9 | S1 | C7 | C8 | 177.5° | 180.0° |
| C9 | S1 | C7 | C6 | 4.0° | 0.0° |
| S1 | C9 | N1 | N3 | 179.4° | 180.0° |
| S1 | C9 | N1 | N2 | 179.5° | 180.0° |
| S1 | C9 | N3 | C6 | 2.6° | 0.0° |
| S1 | C9 | N3 | C10 | 179.1° | 180.0° |
| C7 | C8 | C2 | H4 | 180.0° | 179.9° |
| C7 | C8 | C2 | C1 | 179.3° | 180.0° |
| C7 | C8 | C2 | C3 | 0.6° | 0.3° |
| C8 | C7 | C6 | N3 | 178.1° | 180.0° |
| C8 | C7 | C6 | C4 | 3.1° | 0.0° |
| C2 | C8 | C7 | C6 | 1.7° | 0.0° |
| C8 | C2 | C1 | C3 | 179.9° | 179.7° |
| C8 | C2 | C3 | C4 | 1.1° | 0.5° |
| C8 | C2 | C3 | H6 | 178.9° | 179.7° |
| C8 | C2 | C1 | H7 | 90.0° | 90.0° |
| C8 | C2 | C1 | H8 | 150.0° | 150.0° |
| C8 | C2 | C1 | H9 | 29.9° | 30.1° |
| C7 | C6 | N3 | C9 | 0.5° | 0.0° |
| C7 | C6 | N3 | C4 | 174.5° | 179.9° |
| C7 | C6 | N3 | C10 | 174.1° | 179.9° |
| C7 | C6 | C4 | C3 | 3.4° | 0.3° |
| C7 | C6 | C4 | C5 | 179.0° | 180.0° |
| C6 | C7 | C8 | H4 | 178.3° | 179.9° |
| C1 | C2 | C3 | C4 | 178.8° | 179.8° |
| C1 | C2 | C8 | H4 | 0.7° | 0.1° |
| C1 | C2 | C3 | H6 | 1.2° | 0.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| N1 | C9 | N3 | C6 | 176.9° | 180.0° |
| N1 | C9 | N3 | C10 | 0.4° | 0.0° |
| C9 | N1 | N2 | C10 | 0.6° | 0.0° |
| N3 | C9 | N1 | N2 | 0.1° | 0.0° |
| C9 | N3 | C6 | C10 | 174.6° | 179.9° |
| C9 | N3 | C6 | C4 | 174.9° | 179.9° |
| C9 | N3 | C10 | N2 | 0.8° | 0.0° |
| C9 | N3 | C10 | H5 | 179.2° | 180.0° |
| N1 | N2 | C10 | N3 | 0.9° | 0.0° |
| N1 | N2 | C10 | H5 | 179.1° | 180.0° |
| C2 | C3 | C4 | C6 | 2.4° | 0.5° |
| C2 | C3 | C4 | H6 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 179.9° | 179.8° |
| C3 | C2 | C8 | H4 | 179.4° | 179.8° |
| C3 | C2 | C1 | H7 | 90.1° | 89.7° |
| C3 | C2 | C1 | H8 | 29.9° | 30.3° |
| C3 | C2 | C1 | H9 | 149.9° | 150.2° |
| N3 | C6 | C4 | C3 | 177.4° | 179.8° |
| C6 | N3 | C10 | N2 | 175.7° | 180.0° |
| N3 | C6 | C4 | C5 | 5.0° | 0.1° |
| C6 | N3 | C10 | H5 | 4.4° | 0.1° |
| C4 | C6 | N3 | C10 | 0.3° | 0.0° |
| C6 | C4 | C3 | C5 | 177.7° | 179.7° |
| C6 | C4 | C5 | H1 | 91.3° | 90.0° |
| C6 | C4 | C5 | H2 | 148.7° | 150.0° |
| C6 | C4 | C5 | H3 | 28.7° | 30.0° |
| C6 | C4 | C3 | H6 | 177.6° | 179.7° |
| N3 | C10 | N2 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 91.2° | 90.3° |
| C3 | C4 | C5 | H2 | 28.9° | 29.7° |
| C3 | C4 | C5 | H3 | 148.9° | 149.7° |
| C4 | C5 | H1 | H2 | 120.0° | 120.0° |
| C4 | C5 | H1 | H3 | 120.0° | 120.1° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C5 | C4 | C3 | H6 | 0.1° | 0.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
