BXB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.40Å | 1.47Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.48Å | Aromatic |
C1 | C7 | sing | 1.48Å | 1.50Å | |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | CL10 | sing | 1.74Å | 1.78Å | |
C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | CL11 | sing | 1.74Å | 1.79Å | |
C7 | N8 | sing | 1.35Å | 1.33Å | |
C7 | O9 | doub | 1.22Å | 1.23Å | |
N8 | C12 | sing | 1.46Å | 1.45Å | |
C12 | C13 | sing | 1.51Å | 1.52Å | |
C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.46Å | Aromatic |
C16 | O21 | sing | 1.36Å | 1.36Å | |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | O19 | sing | 1.36Å | 1.36Å | |
O19 | C20 | sing | 1.44Å | 1.45Å | |
C20 | O21 | sing | 1.44Å | 1.44Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
N8 | HN8 | sing | 0.97Å | 1.00Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 118.1° | 119.7° |
C2 | C1 | C7 | 122.1° | 120.1° |
C1 | C2 | C3 | 119.7° | 119.8° |
C1 | C2 | CL10 | 118.5° | 120.1° |
C6 | C1 | C7 | 119.7° | 120.2° |
C1 | C6 | C5 | 118.9° | 119.8° |
C1 | C6 | CL11 | 118.6° | 120.1° |
C1 | C7 | N8 | 119.7° | 120.0° |
C1 | C7 | O9 | 118.5° | 120.0° |
C3 | C2 | CL10 | 121.7° | 120.0° |
C2 | C3 | C4 | 119.9° | 120.2° |
C2 | C3 | H3 | 120.0° | 119.9° |
C3 | C4 | C5 | 122.8° | 120.3° |
C4 | C3 | H3 | 120.0° | 119.9° |
C3 | C4 | H4 | 118.6° | 119.9° |
C4 | C5 | C6 | 120.5° | 120.2° |
C5 | C4 | H4 | 118.6° | 119.8° |
C4 | C5 | H5 | 119.7° | 119.9° |
C5 | C6 | CL11 | 122.4° | 120.1° |
C6 | C5 | H5 | 119.7° | 119.9° |
N8 | C7 | O9 | 121.8° | 120.0° |
C7 | N8 | C12 | 120.5° | 120.0° |
C7 | N8 | HN8 | 119.8° | 120.0° |
N8 | C12 | C13 | 111.1° | 109.5° |
C12 | N8 | HN8 | 119.8° | 120.0° |
N8 | C12 | H12 | 108.9° | 109.5° |
N8 | C12 | H12A | 108.9° | 109.5° |
C12 | C13 | C14 | 118.2° | 119.9° |
C12 | C13 | C18 | 120.4° | 120.0° |
C13 | C12 | H12 | 108.9° | 109.5° |
C13 | C12 | H12A | 108.9° | 109.5° |
C14 | C13 | C18 | 121.4° | 120.1° |
C13 | C14 | C15 | 123.1° | 120.2° |
C13 | C14 | H14 | 118.4° | 119.9° |
C13 | C18 | C17 | 116.4° | 120.0° |
C13 | C18 | H18 | 121.8° | 119.9° |
C14 | C15 | C16 | 116.5° | 120.0° |
C15 | C14 | H14 | 118.5° | 119.9° |
C14 | C15 | H15 | 121.8° | 120.0° |
C15 | C16 | C17 | 120.8° | 119.8° |
C15 | C16 | O21 | 130.2° | 131.6° |
C16 | C15 | H15 | 121.8° | 120.0° |
C17 | C16 | O21 | 109.0° | 108.6° |
C16 | C17 | C18 | 121.8° | 119.8° |
C16 | C17 | O19 | 107.7° | 108.6° |
C16 | O21 | C20 | 107.4° | 105.5° |
C18 | C17 | O19 | 130.4° | 131.5° |
C17 | C18 | H18 | 121.8° | 120.0° |
C17 | O19 | C20 | 108.4° | 105.5° |
O19 | C20 | O21 | 106.2° | 103.7° |
O19 | C20 | H20 | 110.6° | 110.5° |
O19 | C20 | H20A | 110.6° | 110.6° |
O21 | C20 | H20 | 110.6° | 110.5° |
O21 | C20 | H20A | 110.6° | 110.6° |
H12 | C12 | H12A | 110.0° | 109.5° |
H20 | C20 | H20A | 108.3° | 110.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 177.9° | 179.7° |
C1 | C2 | C3 | CL10 | 179.4° | 180.0° |
C1 | C2 | C3 | C4 | 0.5° | 0.0° |
C2 | C1 | C6 | C5 | 1.2° | 0.0° |
C2 | C1 | C6 | CL11 | 179.8° | 180.0° |
C2 | C1 | C7 | N8 | 105.0° | 90.0° |
C2 | C1 | C7 | O9 | 75.6° | 90.0° |
C1 | C2 | C3 | H3 | 179.5° | 180.0° |
C6 | C1 | C2 | C3 | 1.0° | 0.0° |
C6 | C1 | C2 | CL10 | 179.6° | 180.0° |
C1 | C6 | C5 | C4 | 0.9° | 0.0° |
C1 | C6 | C5 | CL11 | 179.0° | 180.0° |
C6 | C1 | C7 | N8 | 77.2° | 89.7° |
C6 | C1 | C7 | O9 | 102.2° | 90.3° |
C1 | C6 | C5 | H5 | 179.1° | 180.0° |
C7 | C1 | C2 | C3 | 178.9° | 179.7° |
C7 | C1 | C2 | CL10 | 1.7° | 0.3° |
C7 | C1 | C6 | C5 | 179.1° | 179.8° |
C7 | C1 | C6 | CL11 | 1.9° | 0.3° |
C1 | C7 | N8 | O9 | 179.3° | 180.0° |
C1 | C7 | N8 | C12 | 172.8° | 180.0° |
C1 | C7 | N8 | HN8 | 7.1° | 0.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.1° | 0.0° |
C2 | C3 | C4 | H4 | 179.9° | 180.0° |
CL10 | C2 | C3 | C4 | 179.9° | 179.9° |
CL10 | C2 | C3 | H3 | 0.2° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.4° | 0.0° |
C3 | C4 | C5 | H5 | 179.7° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | CL11 | 179.9° | 180.0° |
C5 | C4 | C3 | H3 | 179.9° | 180.0° |
C6 | C5 | C4 | H4 | 179.7° | 180.0° |
CL11 | C6 | C5 | H5 | 0.1° | 0.0° |
C7 | N8 | C12 | HN8 | 180.0° | 180.0° |
C7 | N8 | C12 | C13 | 142.4° | 180.0° |
C7 | N8 | C12 | H12 | 97.6° | 60.0° |
C7 | N8 | C12 | H12A | 22.4° | 60.0° |
O9 | C7 | N8 | C12 | 6.5° | 0.0° |
O9 | C7 | N8 | HN8 | 173.5° | 180.0° |
N8 | C12 | C13 | H12 | 120.0° | 120.0° |
N8 | C12 | C13 | H12A | 120.0° | 120.0° |
N8 | C12 | C13 | C14 | 112.6° | 90.0° |
N8 | C12 | C13 | C18 | 67.2° | 90.3° |
N8 | C12 | H12 | H12A | 119.4° | 120.0° |
C12 | C13 | C14 | C18 | 179.8° | 179.7° |
C12 | C13 | C14 | C15 | 179.9° | 179.9° |
C12 | C13 | C18 | C17 | 179.8° | 179.7° |
C13 | C12 | N8 | HN8 | 37.6° | 0.0° |
C13 | C12 | H12 | H12A | 119.3° | 120.0° |
C12 | C13 | C14 | H14 | 0.0° | 0.1° |
C12 | C13 | C18 | H18 | 0.2° | 0.0° |
C13 | C14 | C15 | H14 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.1° | 0.1° |
C14 | C13 | C18 | C17 | 0.0° | 0.6° |
C14 | C13 | C12 | H12 | 7.4° | 30.0° |
C14 | C13 | C12 | H12A | 127.4° | 150.0° |
C13 | C14 | C15 | H15 | 179.9° | 180.0° |
C14 | C13 | C18 | H18 | 180.0° | 179.7° |
C18 | C13 | C14 | C15 | 0.1° | 0.3° |
C13 | C18 | C17 | C16 | 0.0° | 0.6° |
C13 | C18 | C17 | H18 | 180.0° | 179.7° |
C13 | C18 | C17 | O19 | 179.5° | 179.8° |
C18 | C13 | C12 | H12 | 172.8° | 149.7° |
C18 | C13 | C12 | H12A | 52.8° | 29.8° |
C18 | C13 | C14 | H14 | 179.8° | 179.8° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.1° | 0.0° |
C14 | C15 | C16 | O21 | 179.6° | 179.9° |
C15 | C16 | C17 | O21 | 179.6° | 179.9° |
C15 | C16 | C17 | C18 | 0.0° | 0.3° |
C15 | C16 | C17 | O19 | 179.6° | 180.0° |
C15 | C16 | O21 | C20 | 172.8° | 162.7° |
C16 | C15 | C14 | H14 | 179.8° | 179.9° |
C16 | C17 | C18 | O19 | 179.5° | 179.6° |
C16 | C17 | O19 | C20 | 6.7° | 17.3° |
C17 | C16 | O21 | C20 | 6.7° | 17.2° |
C17 | C16 | C15 | H15 | 180.0° | 180.0° |
C16 | C17 | C18 | H18 | 180.0° | 179.8° |
O21 | C16 | C17 | C18 | 179.6° | 179.7° |
O21 | C16 | C17 | O19 | 0.0° | 0.0° |
C16 | O21 | C20 | O19 | 10.6° | 27.1° |
O21 | C16 | C15 | H15 | 0.4° | 0.1° |
C16 | O21 | C20 | H20 | 109.4° | 91.4° |
C16 | O21 | C20 | H20A | 130.6° | 145.7° |
C18 | C17 | O19 | C20 | 172.8° | 162.4° |
C17 | O19 | C20 | O21 | 10.7° | 27.1° |
O19 | C17 | C18 | H18 | 0.5° | 0.2° |
C17 | O19 | C20 | H20 | 109.3° | 91.4° |
C17 | O19 | C20 | H20A | 130.7° | 145.7° |
O19 | C20 | O21 | H20 | 120.0° | 118.5° |
O19 | C20 | O21 | H20A | 120.0° | 118.6° |
O19 | C20 | H20 | H20A | 121.3° | 122.9° |
O21 | C20 | H20 | H20A | 121.3° | 122.9° |
H3 | C3 | C4 | H4 | 0.1° | 0.1° |
H4 | C4 | C5 | H5 | 0.3° | 0.0° |
HN8 | N8 | C12 | H12 | 82.4° | 120.0° |
HN8 | N8 | C12 | H12A | 157.6° | 120.0° |
H14 | C14 | C15 | H15 | 0.1° | 0.1° |