B2T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S2 | sing | 1.81Å | 1.80Å | |
| S2 | C3 | sing | 1.76Å | 1.74Å | |
| C3 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| N4 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| N5 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.32Å | |
| C6 | N10 | sing | 1.33Å | 1.35Å | Aromatic |
| N10 | C11 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.40Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | CL18 | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S2 | C3 | 103.5° | 100.0° |
| S2 | C1 | H1 | 109.5° | 109.5° |
| S2 | C1 | H1A | 109.5° | 109.4° |
| S2 | C1 | H1B | 109.5° | 109.5° |
| S2 | C3 | N4 | 121.0° | 120.0° |
| S2 | C3 | N5 | 116.2° | 120.0° |
| N4 | C3 | N5 | 122.6° | 120.0° |
| C3 | N4 | C11 | 118.1° | 120.0° |
| C3 | N5 | C6 | 119.4° | 120.0° |
| N4 | C11 | N10 | 119.8° | 120.0° |
| N4 | C11 | C12 | 121.4° | 120.0° |
| N5 | C6 | N7 | 120.8° | 120.0° |
| N5 | C6 | N10 | 119.0° | 120.0° |
| N7 | C6 | N10 | 120.0° | 120.0° |
| C6 | N7 | HN7 | 109.5° | 120.0° |
| C6 | N7 | HN7A | 109.4° | 120.0° |
| C6 | N10 | C11 | 121.0° | 120.0° |
| N10 | C11 | C12 | 118.8° | 120.0° |
| C11 | C12 | C13 | 118.7° | 120.2° |
| C11 | C12 | C17 | 120.2° | 120.1° |
| C13 | C12 | C17 | 121.1° | 119.7° |
| C12 | C13 | C14 | 118.7° | 119.9° |
| C12 | C13 | H13 | 120.6° | 120.1° |
| C12 | C17 | C16 | 120.1° | 119.8° |
| C12 | C17 | CL18 | 122.9° | 120.1° |
| C13 | C14 | C15 | 119.7° | 120.1° |
| C14 | C13 | H13 | 120.7° | 120.0° |
| C13 | C14 | H14 | 120.2° | 119.9° |
| C14 | C15 | C16 | 122.0° | 120.2° |
| C15 | C14 | H14 | 120.2° | 119.9° |
| C14 | C15 | H15 | 119.0° | 119.9° |
| C15 | C16 | C17 | 118.4° | 120.2° |
| C16 | C15 | H15 | 119.0° | 119.9° |
| C15 | C16 | H16 | 120.8° | 119.9° |
| C16 | C17 | CL18 | 116.9° | 120.1° |
| C17 | C16 | H16 | 120.8° | 119.9° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| HN7 | N7 | HN7A | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S2 | C3 | N4 | 22.8° | 180.0° |
| C1 | S2 | C3 | N5 | 163.3° | 0.3° |
| S2 | C1 | H1 | H1A | 120.0° | 119.9° |
| S2 | C1 | H1 | H1B | 120.0° | 120.0° |
| S2 | C1 | H1A | H1B | 120.0° | 120.0° |
| S2 | C3 | N4 | N5 | 173.5° | 179.7° |
| S2 | C3 | N4 | C11 | 175.9° | 179.9° |
| S2 | C3 | N5 | C6 | 178.8° | 179.9° |
| C3 | S2 | C1 | H1 | 180.0° | 59.9° |
| C3 | S2 | C1 | H1A | 60.0° | 60.0° |
| C3 | S2 | C1 | H1B | 60.0° | 180.0° |
| N4 | C3 | N5 | C6 | 5.0° | 0.2° |
| C3 | N4 | C11 | N10 | 0.3° | 0.0° |
| C3 | N4 | C11 | C12 | 179.8° | 179.9° |
| N5 | C3 | N4 | C11 | 2.4° | 0.2° |
| C3 | N5 | C6 | N7 | 179.8° | 180.0° |
| C3 | N5 | C6 | N10 | 5.4° | 0.0° |
| N4 | C11 | N10 | C6 | 0.9° | 0.2° |
| N4 | C11 | N10 | C12 | 179.5° | 179.9° |
| N4 | C11 | C12 | C13 | 57.4° | 180.0° |
| N4 | C11 | C12 | C17 | 121.6° | 0.2° |
| N5 | C6 | N7 | N10 | 174.3° | 180.0° |
| N5 | C6 | N10 | C11 | 3.4° | 0.2° |
| N5 | C6 | N7 | HN7 | 0.0° | 0.0° |
| N5 | C6 | N7 | HN7A | 120.0° | 180.0° |
| N7 | C6 | N10 | C11 | 177.9° | 179.8° |
| C6 | N7 | HN7 | HN7A | 120.0° | 180.0° |
| C6 | N10 | C11 | C12 | 179.6° | 179.8° |
| N10 | C6 | N7 | HN7 | 174.3° | 180.0° |
| N10 | C6 | N7 | HN7A | 54.3° | 0.0° |
| N10 | C11 | C12 | C13 | 123.0° | 0.1° |
| N10 | C11 | C12 | C17 | 57.9° | 179.7° |
| C11 | C12 | C13 | C17 | 179.0° | 179.8° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C11 | C12 | C17 | C16 | 179.0° | 179.7° |
| C11 | C12 | C17 | CL18 | 2.5° | 0.0° |
| C11 | C12 | C13 | H13 | 0.7° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C17 | C16 | 0.0° | 0.5° |
| C13 | C12 | C17 | CL18 | 176.5° | 179.8° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C17 | C12 | C13 | C14 | 0.3° | 0.2° |
| C12 | C17 | C16 | C15 | 0.6° | 0.5° |
| C12 | C17 | C16 | CL18 | 176.7° | 179.7° |
| C17 | C12 | C13 | H13 | 179.7° | 179.7° |
| C12 | C17 | C16 | H16 | 179.4° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.8° | 0.2° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 179.2° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | CL18 | 177.3° | 179.8° |
| C16 | C15 | C14 | H14 | 179.5° | 180.0° |
| C17 | C16 | C15 | H15 | 179.2° | 179.7° |
| CL18 | C17 | C16 | H16 | 2.7° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H14 | C14 | C15 | H15 | 0.5° | 0.1° |
| H15 | C15 | C16 | H16 | 0.8° | 0.0° |
