B1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.39Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C6 | sing | 1.40Å | 1.41Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.42Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| N1 | C2 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | O1 | doub | 1.21Å | 1.25Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 120.4° | 120.1° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C12 | C11 | H12 | 119.8° | 119.9° |
| C11 | C12 | H13 | 120.0° | 119.9° |
| C11 | C10 | C9 | 119.9° | 119.9° |
| C11 | C10 | H6 | 120.0° | 120.1° |
| C10 | C11 | H12 | 119.8° | 120.0° |
| C12 | C13 | C14 | 120.4° | 120.1° |
| C12 | C13 | H7 | 119.8° | 120.0° |
| C13 | C12 | H13 | 120.1° | 119.9° |
| C10 | C9 | C14 | 119.5° | 119.9° |
| C10 | C9 | N2 | 121.8° | 120.1° |
| C9 | C10 | H6 | 120.1° | 120.0° |
| C13 | C14 | C9 | 119.9° | 119.9° |
| C14 | C13 | H7 | 119.8° | 119.9° |
| C13 | C14 | H14 | 120.1° | 120.1° |
| C14 | C9 | N2 | 118.6° | 120.1° |
| C9 | C14 | H14 | 120.1° | 120.0° |
| C9 | N2 | C6 | 134.8° | 120.0° |
| C9 | N2 | H11 | 112.6° | 120.0° |
| C8 | C7 | C6 | 120.6° | 120.0° |
| C7 | C8 | C3 | 120.4° | 120.0° |
| C8 | C7 | H4 | 119.7° | 120.0° |
| C7 | C8 | H5 | 119.8° | 120.0° |
| C7 | C6 | N2 | 127.2° | 120.0° |
| C7 | C6 | C5 | 118.3° | 120.0° |
| C6 | C7 | H4 | 119.7° | 120.0° |
| C8 | C3 | N1 | 125.3° | 120.0° |
| C8 | C3 | C4 | 118.6° | 120.0° |
| C3 | C8 | H5 | 119.8° | 120.0° |
| N2 | C6 | C5 | 114.5° | 120.0° |
| C6 | N2 | H11 | 112.6° | 120.0° |
| C6 | C5 | C4 | 121.7° | 120.0° |
| C6 | C5 | H3 | 119.1° | 120.0° |
| N1 | C3 | C4 | 116.0° | 120.0° |
| C3 | N1 | C2 | 128.1° | 120.0° |
| C3 | N1 | H1 | 116.0° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H2 | 119.8° | 120.0° |
| C1 | C2 | N1 | 114.0° | 120.0° |
| C1 | C2 | O1 | 120.7° | 120.0° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| N1 | C2 | O1 | 125.3° | 120.0° |
| C2 | N1 | H1 | 116.0° | 120.0° |
| C5 | C4 | H2 | 119.8° | 120.0° |
| C4 | C5 | H3 | 119.1° | 120.0° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C11 | C10 | H6 | 179.6° | 179.7° |
| C11 | C12 | C13 | H7 | 179.8° | 179.7° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C9 | H6 | 180.0° | 179.7° |
| C11 | C10 | C9 | C14 | 2.0° | 0.2° |
| C11 | C10 | C9 | N2 | 178.8° | 179.7° |
| C10 | C11 | C12 | H13 | 179.5° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.4° |
| C12 | C13 | C14 | C9 | 1.8° | 0.6° |
| C13 | C12 | C11 | H12 | 179.5° | 180.0° |
| C12 | C13 | C14 | H14 | 178.2° | 180.0° |
| C10 | C9 | C14 | C13 | 2.7° | 0.5° |
| C10 | C9 | C14 | N2 | 176.9° | 180.0° |
| C10 | C9 | N2 | C6 | 48.0° | 32.5° |
| C10 | C9 | N2 | H11 | 132.0° | 147.5° |
| C9 | C10 | C11 | H12 | 179.6° | 180.0° |
| C10 | C9 | C14 | H14 | 177.3° | 180.0° |
| C13 | C14 | C9 | H14 | 180.0° | 179.4° |
| C13 | C14 | C9 | N2 | 179.6° | 179.4° |
| C14 | C13 | C12 | H13 | 179.9° | 179.7° |
| C14 | C9 | N2 | C6 | 135.2° | 147.5° |
| C14 | C9 | C10 | H6 | 178.0° | 180.0° |
| C9 | C14 | C13 | H7 | 178.2° | 180.0° |
| C14 | C9 | N2 | H11 | 44.8° | 32.4° |
| C9 | N2 | C6 | C7 | 0.0° | 27.8° |
| C9 | N2 | C6 | H11 | 180.0° | 180.0° |
| C9 | N2 | C6 | C5 | 179.8° | 152.2° |
| N2 | C9 | C10 | H6 | 1.2° | 0.0° |
| N2 | C9 | C14 | H14 | 0.4° | 0.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.6° |
| C7 | C8 | C3 | H5 | 180.0° | 179.7° |
| C8 | C7 | C6 | N2 | 179.1° | 180.0° |
| C8 | C7 | C6 | C5 | 0.7° | 0.1° |
| C7 | C8 | C3 | N1 | 178.3° | 180.0° |
| C7 | C8 | C3 | C4 | 1.1° | 0.6° |
| C6 | C7 | C8 | C3 | 0.5° | 0.3° |
| C7 | C6 | N2 | C5 | 179.8° | 179.9° |
| C7 | C6 | C5 | C4 | 1.5° | 0.1° |
| C7 | C6 | C5 | H3 | 178.5° | 180.0° |
| C6 | C7 | C8 | H5 | 179.5° | 179.9° |
| C7 | C6 | N2 | H11 | 180.0° | 152.2° |
| C8 | C3 | N1 | C4 | 177.3° | 179.4° |
| C8 | C3 | N1 | C2 | 143.6° | 146.6° |
| C8 | C3 | C4 | C5 | 2.0° | 0.6° |
| C8 | C3 | N1 | H1 | 36.4° | 33.1° |
| C8 | C3 | C4 | H2 | 178.0° | 179.7° |
| C3 | C8 | C7 | H4 | 179.5° | 180.0° |
| N2 | C6 | C5 | C4 | 178.3° | 180.0° |
| N2 | C6 | C5 | H3 | 1.7° | 0.1° |
| N2 | C6 | C7 | H4 | 0.9° | 0.3° |
| C6 | C5 | C4 | C3 | 2.2° | 0.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | H2 | 177.8° | 180.0° |
| C5 | C6 | C7 | H4 | 179.3° | 179.7° |
| C5 | C6 | N2 | H11 | 0.2° | 27.9° |
| C3 | N1 | C2 | C1 | 126.1° | 175.2° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| N1 | C3 | C4 | C5 | 179.4° | 180.0° |
| C3 | N1 | C2 | O1 | 52.3° | 4.9° |
| N1 | C3 | C4 | H2 | 0.6° | 0.3° |
| N1 | C3 | C8 | H5 | 1.7° | 0.2° |
| C4 | C3 | N1 | C2 | 33.7° | 34.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C4 | C3 | N1 | H1 | 146.3° | 146.3° |
| C3 | C4 | C5 | H3 | 177.8° | 179.7° |
| C4 | C3 | C8 | H5 | 178.9° | 179.7° |
| C1 | C2 | N1 | O1 | 178.4° | 180.0° |
| C1 | C2 | N1 | H1 | 53.9° | 5.2° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| N1 | C2 | C1 | H8 | 178.5° | 0.0° |
| N1 | C2 | C1 | H9 | 58.5° | 120.0° |
| N1 | C2 | C1 | H10 | 61.5° | 120.0° |
| O1 | C2 | N1 | H1 | 127.7° | 174.8° |
| O1 | C2 | C1 | H8 | 0.0° | 180.0° |
| O1 | C2 | C1 | H9 | 120.0° | 60.0° |
| O1 | C2 | C1 | H10 | 120.0° | 60.0° |
| H2 | C4 | C5 | H3 | 2.2° | 0.0° |
| H4 | C7 | C8 | H5 | 0.5° | 0.3° |
| H6 | C10 | C11 | H12 | 0.4° | 0.3° |
| H7 | C13 | C12 | H13 | 0.2° | 0.3° |
| H7 | C13 | C14 | H14 | 1.8° | 0.6° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 0.5° | 0.0° |
