B0Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | S1 | sing | 1.71Å | 1.72Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C9 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C10 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C12 | sing | 1.46Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | 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 | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C1 | C2 | H10 | 108.4° | 109.5° |
| C1 | C2 | H11 | 108.5° | 109.5° |
| C2 | C3 | S1 | 120.1° | 124.5° |
| C2 | C3 | C4 | 128.9° | 124.5° |
| C3 | C2 | H10 | 108.5° | 109.5° |
| C3 | C2 | H11 | 108.5° | 109.5° |
| S1 | C3 | C4 | 111.0° | 111.0° |
| C3 | S1 | C6 | 91.9° | 91.6° |
| C3 | C4 | C5 | 113.4° | 115.1° |
| C3 | C4 | H2 | 123.3° | 122.5° |
| S1 | C6 | C5 | 110.5° | 109.1° |
| S1 | C6 | C7 | 118.0° | 125.5° |
| C4 | C5 | C6 | 112.3° | 113.3° |
| C5 | C4 | H2 | 123.3° | 122.4° |
| C4 | C5 | H3 | 123.9° | 123.3° |
| C5 | C6 | C7 | 131.4° | 125.5° |
| C6 | C5 | H3 | 123.8° | 123.3° |
| C6 | C7 | O1 | 120.2° | 120.0° |
| C6 | C7 | N1 | 117.1° | 120.0° |
| O1 | C7 | N1 | 122.7° | 120.0° |
| C7 | N1 | C8 | 122.6° | 120.0° |
| C7 | N1 | H1 | 118.7° | 120.0° |
| N1 | C8 | C9 | 111.4° | 109.5° |
| C8 | N1 | H1 | 118.7° | 120.0° |
| N1 | C8 | H4 | 109.0° | 109.5° |
| N1 | C8 | H5 | 109.0° | 109.5° |
| C8 | C9 | C11 | 126.3° | 126.0° |
| C8 | C9 | C10 | 128.0° | 126.1° |
| C9 | C8 | H4 | 109.0° | 109.5° |
| C9 | C8 | H5 | 109.0° | 109.4° |
| C11 | C9 | C10 | 105.7° | 107.9° |
| C9 | C11 | N3 | 106.6° | 107.7° |
| C9 | C11 | H12 | 126.7° | 126.2° |
| C9 | C10 | N2 | 111.0° | 108.2° |
| C9 | C10 | H6 | 124.5° | 125.9° |
| C11 | N3 | N2 | 110.8° | 107.9° |
| C11 | N3 | C12 | 128.4° | 126.0° |
| N3 | C11 | H12 | 126.7° | 126.1° |
| C10 | N2 | N3 | 105.9° | 108.2° |
| N2 | C10 | H6 | 124.5° | 126.0° |
| N2 | N3 | C12 | 120.8° | 126.1° |
| N3 | C12 | H13 | 109.5° | 109.4° |
| N3 | C12 | H14 | 109.5° | 109.5° |
| N3 | C12 | H15 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.4° | 109.5° |
| H13 | C12 | H15 | 109.4° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H10 | 120.6° | 120.0° |
| C1 | C2 | C3 | H11 | 120.6° | 120.0° |
| C1 | C2 | C3 | S1 | 53.0° | 90.0° |
| C1 | C2 | C3 | C4 | 126.5° | 89.7° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 119.9° |
| C1 | C2 | H10 | H11 | 118.1° | 120.0° |
| C2 | C3 | S1 | C4 | 179.6° | 179.7° |
| C2 | C3 | S1 | C6 | 172.0° | 180.0° |
| C2 | C3 | C4 | C5 | 173.1° | 179.9° |
| C2 | C3 | C4 | H2 | 6.9° | 0.2° |
| C3 | C2 | C1 | H7 | 180.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 60.0° |
| C3 | C2 | C1 | H9 | 60.0° | 180.0° |
| C3 | C2 | H10 | H11 | 118.2° | 120.0° |
| S1 | C3 | C4 | C5 | 7.4° | 0.4° |
| C3 | S1 | C6 | C5 | 7.4° | 0.2° |
| C3 | S1 | C6 | C7 | 174.2° | 179.8° |
| S1 | C3 | C4 | H2 | 172.7° | 179.9° |
| S1 | C3 | C2 | H10 | 67.5° | 150.0° |
| S1 | C3 | C2 | H11 | 173.6° | 30.0° |
| C4 | C3 | S1 | C6 | 8.5° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.8° | 0.3° |
| C3 | C4 | C5 | H3 | 178.2° | 179.7° |
| C4 | C3 | C2 | H10 | 113.0° | 30.4° |
| C4 | C3 | C2 | H11 | 5.9° | 150.4° |
| S1 | C6 | C5 | C4 | 4.6° | 0.0° |
| S1 | C6 | C5 | C7 | 178.2° | 179.9° |
| S1 | C6 | C7 | O1 | 22.6° | 179.9° |
| S1 | C6 | C7 | N1 | 157.0° | 0.0° |
| S1 | C6 | C5 | H3 | 175.4° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 177.2° | 180.0° |
| C5 | C6 | C7 | O1 | 155.4° | 0.0° |
| C5 | C6 | C7 | N1 | 25.0° | 180.0° |
| C6 | C5 | C4 | H2 | 178.2° | 180.0° |
| C6 | C7 | O1 | N1 | 179.6° | 180.0° |
| C6 | C7 | N1 | C8 | 179.0° | 180.0° |
| C6 | C7 | N1 | H1 | 0.9° | 0.2° |
| C7 | C6 | C5 | H3 | 2.8° | 0.0° |
| O1 | C7 | N1 | C8 | 1.4° | 0.0° |
| O1 | C7 | N1 | H1 | 178.7° | 179.7° |
| C7 | N1 | C8 | H1 | 180.0° | 179.8° |
| C7 | N1 | C8 | C9 | 76.7° | 179.7° |
| C7 | N1 | C8 | H4 | 43.6° | 60.2° |
| C7 | N1 | C8 | H5 | 163.0° | 59.8° |
| N1 | C8 | C9 | H4 | 120.3° | 120.0° |
| N1 | C8 | C9 | H5 | 120.3° | 120.0° |
| N1 | C8 | C9 | C11 | 45.1° | 90.0° |
| N1 | C8 | C9 | C10 | 133.8° | 89.7° |
| N1 | C8 | H4 | H5 | 119.1° | 120.0° |
| C8 | C9 | C11 | C10 | 179.1° | 179.7° |
| C8 | C9 | C11 | N3 | 179.4° | 179.9° |
| C8 | C9 | C10 | N2 | 179.5° | 179.9° |
| C9 | C8 | N1 | H1 | 103.3° | 0.0° |
| C9 | C8 | H4 | H5 | 119.1° | 119.9° |
| C8 | C9 | C10 | H6 | 0.5° | 0.3° |
| C8 | C9 | C11 | H12 | 0.5° | 0.3° |
| C9 | C11 | N3 | H12 | 180.0° | 179.8° |
| C11 | C9 | C10 | N2 | 0.4° | 0.4° |
| C9 | C11 | N3 | N2 | 0.2° | 0.0° |
| C9 | C11 | N3 | C12 | 179.8° | 179.7° |
| C11 | C9 | C8 | H4 | 165.4° | 30.1° |
| C11 | C9 | C8 | H5 | 75.2° | 150.0° |
| C11 | C9 | C10 | H6 | 179.6° | 180.0° |
| C10 | C9 | C11 | N3 | 0.3° | 0.2° |
| C9 | C10 | N2 | H6 | 180.0° | 179.6° |
| C9 | C10 | N2 | N3 | 0.2° | 0.4° |
| C10 | C9 | C8 | H4 | 13.5° | 150.3° |
| C10 | C9 | C8 | H5 | 105.9° | 30.3° |
| C10 | C9 | C11 | H12 | 179.7° | 180.0° |
| C11 | N3 | N2 | C10 | 0.0° | 0.3° |
| C11 | N3 | N2 | C12 | 180.0° | 179.7° |
| C11 | N3 | C12 | H13 | 179.9° | 90.3° |
| C11 | N3 | C12 | H14 | 59.9° | 29.6° |
| C11 | N3 | C12 | H15 | 60.1° | 149.7° |
| C10 | N2 | N3 | C12 | 180.0° | 179.9° |
| N3 | N2 | C10 | H6 | 179.7° | 180.0° |
| N2 | N3 | C11 | H12 | 179.8° | 179.8° |
| N2 | N3 | C12 | H13 | 0.0° | 90.1° |
| N2 | N3 | C12 | H14 | 120.0° | 149.9° |
| N2 | N3 | C12 | H15 | 120.0° | 29.9° |
| C12 | N3 | C11 | H12 | 0.2° | 0.1° |
| N3 | C12 | H13 | H14 | 120.0° | 120.0° |
| N3 | C12 | H13 | H15 | 120.0° | 120.0° |
| N3 | C12 | H14 | H15 | 120.0° | 120.0° |
| H1 | N1 | C8 | H4 | 136.4° | 120.0° |
| H1 | N1 | C8 | H5 | 17.0° | 120.0° |
| H2 | C4 | C5 | H3 | 1.8° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 59.4° | 60.0° |
| H7 | C1 | C2 | H11 | 59.4° | 180.0° |
| H8 | C1 | C2 | H10 | 60.6° | 179.9° |
| H8 | C1 | C2 | H11 | 179.4° | 60.0° |
| H9 | C1 | C2 | H10 | 179.4° | 60.0° |
| H9 | C1 | C2 | H11 | 60.6° | 60.0° |
| H13 | C12 | H14 | H15 | 119.9° | 120.0° |
