B0A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C9 | C14 | sing | 1.53Å | 1.52Å | |
| C9 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| O2 | C8 | doub | 1.21Å | 1.24Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 112.5° | 109.4° |
| C11 | C12 | C13 | 112.7° | 109.5° |
| C12 | C11 | H14 | 108.7° | 109.5° |
| C12 | C11 | H15 | 108.7° | 109.5° |
| C11 | C12 | H16 | 108.7° | 109.5° |
| C11 | C12 | H17 | 108.7° | 109.5° |
| C11 | C10 | C9 | 111.1° | 109.5° |
| C11 | C10 | H6 | 109.1° | 109.4° |
| C11 | C10 | H7 | 109.1° | 109.5° |
| C10 | C11 | H14 | 108.7° | 109.4° |
| C10 | C11 | H15 | 108.7° | 109.4° |
| C12 | C13 | C14 | 112.4° | 109.5° |
| C12 | C13 | H8 | 108.7° | 109.5° |
| C12 | C13 | H9 | 108.8° | 109.5° |
| C13 | C12 | H16 | 108.7° | 109.5° |
| C13 | C12 | H17 | 108.7° | 109.4° |
| C10 | C9 | C14 | 112.0° | 109.5° |
| C10 | C9 | N1 | 110.6° | 109.5° |
| C9 | C10 | H6 | 109.1° | 109.5° |
| C9 | C10 | H7 | 109.1° | 109.5° |
| C10 | C9 | H13 | 107.7° | 109.5° |
| C13 | C14 | C9 | 112.7° | 109.4° |
| C14 | C13 | H8 | 108.7° | 109.5° |
| C14 | C13 | H9 | 108.8° | 109.4° |
| C13 | C14 | H18 | 108.6° | 109.5° |
| C13 | C14 | H19 | 108.7° | 109.5° |
| C14 | C9 | N1 | 110.4° | 109.4° |
| C14 | C9 | H13 | 107.7° | 109.4° |
| C9 | C14 | H18 | 108.7° | 109.5° |
| C9 | C14 | H19 | 108.6° | 109.5° |
| C9 | N1 | C8 | 124.1° | 120.0° |
| C9 | N1 | H1 | 118.0° | 120.0° |
| N1 | C9 | H13 | 108.4° | 109.5° |
| N1 | C8 | O2 | 123.7° | 120.0° |
| N1 | C8 | C7 | 117.5° | 120.0° |
| C8 | N1 | H1 | 117.9° | 120.0° |
| O2 | C8 | C7 | 118.7° | 120.0° |
| C8 | C7 | O1 | 113.7° | 109.4° |
| C8 | C7 | H4 | 108.4° | 109.4° |
| C8 | C7 | H5 | 108.4° | 109.5° |
| C7 | O1 | C4 | 121.0° | 117.0° |
| O1 | C7 | H4 | 108.4° | 109.5° |
| O1 | C7 | H5 | 108.4° | 109.5° |
| O1 | C4 | C5 | 115.5° | 120.0° |
| O1 | C4 | C3 | 124.9° | 120.1° |
| C5 | C4 | C3 | 119.6° | 119.9° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | H2 | 120.1° | 120.1° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C4 | C3 | H12 | 120.2° | 120.0° |
| C5 | C6 | C1 | 120.6° | 120.1° |
| C6 | C5 | H2 | 120.1° | 120.0° |
| C5 | C6 | H3 | 119.7° | 120.0° |
| C3 | C2 | C1 | 120.7° | 120.0° |
| C3 | C2 | H11 | 119.6° | 120.0° |
| C2 | C3 | H12 | 120.2° | 120.1° |
| C6 | C1 | C2 | 119.7° | 120.1° |
| C1 | C6 | H3 | 119.7° | 119.9° |
| C6 | C1 | H10 | 120.2° | 120.0° |
| C2 | C1 | H10 | 120.1° | 119.9° |
| C1 | C2 | H11 | 119.6° | 120.0° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.4° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H14 | 120.5° | 120.0° |
| C12 | C11 | C10 | H15 | 120.5° | 120.0° |
| C11 | C12 | C13 | H16 | 120.5° | 120.0° |
| C11 | C12 | C13 | H17 | 120.5° | 119.9° |
| C12 | C11 | C10 | C9 | 49.2° | 60.1° |
| C11 | C12 | C13 | C14 | 54.6° | 60.1° |
| C12 | C11 | C10 | H6 | 71.1° | 179.9° |
| C12 | C11 | C10 | H7 | 169.4° | 60.0° |
| C11 | C12 | C13 | H8 | 175.0° | 60.0° |
| C11 | C12 | C13 | H9 | 65.9° | 179.9° |
| C12 | C11 | H14 | H15 | 118.6° | 120.1° |
| C11 | C12 | H16 | H17 | 118.5° | 120.0° |
| C10 | C11 | C12 | C13 | 6.4° | 60.0° |
| C11 | C10 | C9 | H6 | 120.3° | 120.0° |
| C11 | C10 | C9 | H7 | 120.2° | 120.0° |
| C11 | C10 | C9 | C14 | 58.1° | 60.0° |
| C11 | C10 | C9 | N1 | 178.3° | 180.0° |
| C11 | C10 | H6 | H7 | 119.3° | 120.0° |
| C11 | C10 | C9 | H13 | 60.1° | 59.9° |
| C10 | C11 | H14 | H15 | 118.6° | 120.0° |
| C10 | C11 | C12 | H16 | 114.1° | 60.0° |
| C10 | C11 | C12 | H17 | 126.8° | 179.9° |
| C12 | C13 | C14 | H8 | 120.4° | 120.0° |
| C12 | C13 | C14 | H9 | 120.5° | 120.0° |
| C12 | C13 | C14 | C9 | 45.6° | 60.0° |
| C12 | C13 | H8 | H9 | 118.7° | 120.0° |
| C13 | C12 | C11 | H14 | 114.1° | 59.9° |
| C13 | C12 | C11 | H15 | 126.8° | 180.0° |
| C13 | C12 | H16 | H17 | 118.5° | 120.0° |
| C12 | C13 | C14 | H18 | 74.9° | 180.0° |
| C12 | C13 | C14 | H19 | 166.1° | 60.0° |
| C10 | C9 | C14 | C13 | 10.0° | 60.0° |
| C10 | C9 | C14 | N1 | 123.7° | 120.0° |
| C10 | C9 | C14 | H13 | 118.2° | 120.0° |
| C10 | C9 | N1 | H13 | 117.8° | 120.1° |
| C10 | C9 | N1 | C8 | 136.0° | 155.0° |
| C10 | C9 | N1 | H1 | 44.0° | 24.8° |
| C9 | C10 | H6 | H7 | 119.3° | 120.0° |
| C9 | C10 | C11 | H14 | 169.6° | 60.0° |
| C9 | C10 | C11 | H15 | 71.3° | 180.0° |
| C10 | C9 | C14 | H18 | 130.5° | 180.0° |
| C10 | C9 | C14 | H19 | 110.4° | 60.0° |
| C13 | C14 | C9 | H18 | 120.5° | 120.0° |
| C13 | C14 | C9 | H19 | 120.5° | 120.0° |
| C13 | C14 | C9 | N1 | 133.7° | 180.0° |
| C14 | C13 | H8 | H9 | 118.7° | 120.0° |
| C13 | C14 | C9 | H13 | 108.2° | 60.0° |
| C14 | C13 | C12 | H16 | 65.9° | 60.0° |
| C14 | C13 | C12 | H17 | 175.0° | 180.0° |
| C13 | C14 | H18 | H19 | 118.5° | 120.0° |
| C14 | C9 | N1 | H13 | 117.7° | 119.9° |
| C14 | C9 | N1 | C8 | 99.5° | 85.0° |
| C14 | C9 | N1 | H1 | 80.5° | 95.2° |
| C14 | C9 | C10 | H6 | 62.1° | 180.0° |
| C14 | C9 | C10 | H7 | 178.4° | 60.0° |
| C9 | C14 | C13 | H8 | 166.0° | 60.0° |
| C9 | C14 | C13 | H9 | 74.9° | 180.0° |
| C9 | C14 | H18 | H19 | 118.5° | 120.0° |
| C9 | N1 | C8 | H1 | 180.0° | 179.8° |
| C9 | N1 | C8 | O2 | 0.5° | 0.3° |
| C9 | N1 | C8 | C7 | 178.2° | 179.7° |
| N1 | C9 | C10 | H6 | 61.4° | 60.0° |
| N1 | C9 | C10 | H7 | 58.1° | 60.0° |
| N1 | C9 | C14 | H18 | 105.8° | 60.0° |
| N1 | C9 | C14 | H19 | 13.3° | 60.0° |
| N1 | C8 | O2 | C7 | 178.7° | 180.0° |
| N1 | C8 | C7 | O1 | 36.9° | 180.0° |
| N1 | C8 | C7 | H4 | 83.7° | 60.0° |
| N1 | C8 | C7 | H5 | 157.6° | 60.0° |
| C8 | N1 | C9 | H13 | 18.2° | 35.0° |
| O2 | C8 | C7 | O1 | 144.3° | 0.0° |
| O2 | C8 | N1 | H1 | 179.5° | 180.0° |
| O2 | C8 | C7 | H4 | 95.1° | 120.0° |
| O2 | C8 | C7 | H5 | 23.7° | 120.0° |
| C8 | C7 | O1 | H4 | 120.7° | 120.0° |
| C8 | C7 | O1 | H5 | 120.6° | 120.0° |
| C8 | C7 | O1 | C4 | 61.9° | 180.0° |
| C7 | C8 | N1 | H1 | 1.8° | 0.1° |
| C8 | C7 | H4 | H5 | 118.1° | 120.0° |
| C7 | O1 | C4 | C5 | 168.6° | 180.0° |
| C7 | O1 | C4 | C3 | 11.4° | 0.3° |
| O1 | C7 | H4 | H5 | 118.1° | 120.0° |
| O1 | C4 | C5 | C3 | 180.0° | 179.7° |
| O1 | C4 | C5 | C6 | 179.8° | 179.7° |
| O1 | C4 | C3 | C2 | 179.7° | 179.7° |
| O1 | C4 | C5 | H2 | 0.2° | 0.3° |
| C4 | O1 | C7 | H4 | 177.4° | 60.1° |
| C4 | O1 | C7 | H5 | 58.7° | 60.0° |
| O1 | C4 | C3 | H12 | 0.3° | 0.3° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C4 | C5 | C6 | H3 | 179.8° | 180.0° |
| C5 | C4 | C3 | H12 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C4 | C3 | C2 | H11 | 179.9° | 180.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.4° | 0.1° |
| C5 | C6 | C1 | H10 | 179.6° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.1° |
| C3 | C2 | C1 | H11 | 180.0° | 179.9° |
| C3 | C2 | C1 | H10 | 179.7° | 180.0° |
| C6 | C1 | C2 | H10 | 180.0° | 179.9° |
| C1 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C1 | C2 | H11 | 179.7° | 180.0° |
| C2 | C1 | C6 | H3 | 179.6° | 180.0° |
| C1 | C2 | C3 | H12 | 179.9° | 179.9° |
| H1 | N1 | C9 | H13 | 161.8° | 144.8° |
| H2 | C5 | C6 | H3 | 0.2° | 0.1° |
| H3 | C6 | C1 | H10 | 0.4° | 0.1° |
| H6 | C10 | C9 | H13 | 179.7° | 60.1° |
| H6 | C10 | C11 | H14 | 49.4° | 60.1° |
| H6 | C10 | C11 | H15 | 168.5° | 60.0° |
| H7 | C10 | C9 | H13 | 60.2° | 180.0° |
| H7 | C10 | C11 | H14 | 70.1° | 180.0° |
| H7 | C10 | C11 | H15 | 49.0° | 60.0° |
| H8 | C13 | C12 | H16 | 54.5° | 180.0° |
| H8 | C13 | C12 | H17 | 64.5° | 60.0° |
| H8 | C13 | C14 | H18 | 45.5° | 60.0° |
| H8 | C13 | C14 | H19 | 73.5° | 180.0° |
| H9 | C13 | C12 | H16 | 173.7° | 60.0° |
| H9 | C13 | C12 | H17 | 54.6° | 60.0° |
| H9 | C13 | C14 | H18 | 164.7° | 60.0° |
| H9 | C13 | C14 | H19 | 45.6° | 60.1° |
| H10 | C1 | C2 | H11 | 0.3° | 0.1° |
| H11 | C2 | C3 | H12 | 0.1° | 0.1° |
| H13 | C9 | C14 | H18 | 12.3° | 60.0° |
| H13 | C9 | C14 | H19 | 131.4° | 180.0° |
| H14 | C11 | C12 | H16 | 125.4° | 179.9° |
| H14 | C11 | C12 | H17 | 6.4° | 60.0° |
| H15 | C11 | C12 | H16 | 6.4° | 59.9° |
| H15 | C11 | C12 | H17 | 112.7° | 60.1° |
