U2Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | B | sing | 1.42Å | 1.53Å | |
O2 | B | sing | 1.42Å | 1.54Å | |
B | C8 | sing | 1.57Å | 1.56Å | |
C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.48Å | 1.50Å | |
C2 | N | sing | 1.47Å | 1.46Å | |
C4 | N | sing | 1.35Å | 1.34Å | |
C4 | O1 | doub | 1.22Å | 1.22Å | |
N | C3 | sing | 1.46Å | 1.46Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C10 | H4 | sing | 1.08Å | 1.08Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H8 | sing | 1.09Å | 1.10Å | |
C3 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.08Å | 1.08Å | |
C7 | H11 | sing | 1.08Å | 1.08Å | |
C9 | H12 | sing | 1.08Å | 1.08Å | |
O2 | H13 | sing | 0.97Å | 0.95Å | |
O3 | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | B | O2 | 119.9° | 120.0° |
O3 | B | C8 | 122.0° | 120.0° |
B | O3 | H14 | 109.5° | 114.0° |
O2 | B | C8 | 118.1° | 120.0° |
B | O2 | H13 | 109.5° | 114.0° |
B | C8 | C7 | 120.2° | 120.0° |
B | C8 | C9 | 120.0° | 120.0° |
C8 | C7 | C6 | 120.3° | 120.1° |
C7 | C8 | C9 | 119.8° | 120.0° |
C8 | C7 | H11 | 119.9° | 119.9° |
C7 | C6 | C5 | 119.9° | 120.0° |
C7 | C6 | H10 | 120.0° | 120.0° |
C6 | C7 | H11 | 119.9° | 120.0° |
C8 | C9 | C10 | 120.0° | 120.0° |
C8 | C9 | H12 | 120.0° | 120.0° |
C6 | C5 | C10 | 119.7° | 119.9° |
C6 | C5 | C4 | 120.5° | 120.1° |
C5 | C6 | H10 | 120.1° | 120.0° |
C1 | C2 | N | 110.3° | 109.4° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H2 | 109.4° | 109.5° |
C2 | C1 | H3 | 109.5° | 109.5° |
C1 | C2 | H5 | 109.3° | 109.5° |
C1 | C2 | H6 | 109.2° | 109.5° |
C9 | C10 | C5 | 120.4° | 120.0° |
C9 | C10 | H4 | 119.8° | 120.0° |
C10 | C9 | H12 | 120.0° | 120.0° |
C10 | C5 | C4 | 119.8° | 120.0° |
C5 | C10 | H4 | 119.8° | 120.0° |
C5 | C4 | N | 121.0° | 120.0° |
C5 | C4 | O1 | 118.3° | 120.1° |
C2 | N | C4 | 124.2° | 120.0° |
C2 | N | C3 | 114.3° | 120.0° |
N | C2 | H5 | 109.2° | 109.5° |
N | C2 | H6 | 109.2° | 109.4° |
N | C4 | O1 | 120.7° | 120.0° |
C4 | N | C3 | 121.5° | 120.0° |
N | C3 | H7 | 109.5° | 109.5° |
N | C3 | H8 | 109.5° | 109.5° |
N | C3 | H9 | 109.4° | 109.5° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.5° | 109.4° |
H2 | C1 | H3 | 109.5° | 109.5° |
H5 | C2 | H6 | 109.5° | 109.5° |
H7 | C3 | H8 | 109.5° | 109.5° |
H7 | C3 | H9 | 109.5° | 109.4° |
H8 | C3 | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | B | O2 | C8 | 178.2° | 179.9° |
O3 | B | C8 | C7 | 62.3° | 180.0° |
O3 | B | C8 | C9 | 119.2° | 0.3° |
O3 | B | O2 | H13 | 180.0° | 0.1° |
O2 | B | C8 | C7 | 115.9° | 0.0° |
O2 | B | C8 | C9 | 62.6° | 179.8° |
O2 | B | O3 | H14 | 180.0° | 0.1° |
B | C8 | C7 | C9 | 178.5° | 179.8° |
B | C8 | C7 | C6 | 179.2° | 180.0° |
B | C8 | C9 | C10 | 179.2° | 179.8° |
B | C8 | C7 | H11 | 0.8° | 0.3° |
B | C8 | C9 | H12 | 0.8° | 0.0° |
C8 | B | O2 | H13 | 1.8° | 180.0° |
C8 | B | O3 | H14 | 1.9° | 180.0° |
C8 | C7 | C6 | H11 | 180.0° | 179.7° |
C8 | C7 | C6 | C5 | 0.8° | 0.0° |
C7 | C8 | C9 | C10 | 0.7° | 0.5° |
C8 | C7 | C6 | H10 | 179.3° | 180.0° |
C7 | C8 | C9 | H12 | 179.3° | 179.7° |
C6 | C7 | C8 | C9 | 0.7° | 0.2° |
C7 | C6 | C5 | H10 | 180.0° | 179.9° |
C7 | C6 | C5 | C10 | 0.8° | 0.0° |
C7 | C6 | C5 | C4 | 179.7° | 180.0° |
C8 | C9 | C10 | H12 | 180.0° | 179.8° |
C8 | C9 | C10 | C5 | 0.7° | 0.5° |
C8 | C9 | C10 | H4 | 179.2° | 179.8° |
C9 | C8 | C7 | H11 | 179.3° | 179.9° |
C6 | C5 | C10 | C9 | 0.8° | 0.2° |
C6 | C5 | C10 | C4 | 178.9° | 180.0° |
C6 | C5 | C4 | N | 96.3° | 34.9° |
C6 | C5 | C4 | O1 | 84.4° | 145.0° |
C6 | C5 | C10 | H4 | 179.2° | 180.0° |
C5 | C6 | C7 | H11 | 179.2° | 179.7° |
C1 | C2 | N | H5 | 120.2° | 120.0° |
C1 | C2 | N | H6 | 120.1° | 120.0° |
C1 | C2 | N | C4 | 89.9° | 90.3° |
C1 | C2 | N | C3 | 90.5° | 90.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.0° |
C1 | C2 | H5 | H6 | 119.6° | 120.0° |
C9 | C10 | C5 | H4 | 180.0° | 179.7° |
C9 | C10 | C5 | C4 | 179.7° | 179.7° |
C10 | C5 | C4 | N | 84.8° | 145.1° |
C10 | C5 | C4 | O1 | 94.5° | 35.0° |
C10 | C5 | C6 | H10 | 179.2° | 179.9° |
C5 | C10 | C9 | H12 | 179.3° | 179.7° |
C5 | C4 | N | C2 | 12.5° | 173.8° |
C5 | C4 | N | O1 | 179.3° | 180.0° |
C5 | C4 | N | C3 | 168.0° | 5.9° |
C4 | C5 | C10 | H4 | 0.3° | 0.0° |
C4 | C5 | C6 | H10 | 0.4° | 0.1° |
C2 | N | C4 | C3 | 179.6° | 179.7° |
C2 | N | C4 | O1 | 166.8° | 6.1° |
N | C2 | C1 | H1 | 180.0° | 60.0° |
N | C2 | C1 | H2 | 60.0° | 180.0° |
N | C2 | C1 | H3 | 60.0° | 60.0° |
N | C2 | H5 | H6 | 119.6° | 120.0° |
C2 | N | C3 | H7 | 180.0° | 85.2° |
C2 | N | C3 | H8 | 60.0° | 154.8° |
C2 | N | C3 | H9 | 60.0° | 34.8° |
C4 | N | C2 | H5 | 30.3° | 29.7° |
C4 | N | C2 | H6 | 150.0° | 149.7° |
C4 | N | C3 | H7 | 0.4° | 94.6° |
C4 | N | C3 | H8 | 119.6° | 25.4° |
C4 | N | C3 | H9 | 120.4° | 145.5° |
O1 | C4 | N | C3 | 12.8° | 174.1° |
C3 | N | C2 | H5 | 149.3° | 150.0° |
C3 | N | C2 | H6 | 29.6° | 30.0° |
N | C3 | H7 | H8 | 120.0° | 120.0° |
N | C3 | H7 | H9 | 120.0° | 120.0° |
N | C3 | H8 | H9 | 120.0° | 120.0° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H1 | C1 | C2 | H5 | 59.9° | 60.0° |
H1 | C1 | C2 | H6 | 59.9° | 179.9° |
H2 | C1 | C2 | H5 | 60.2° | 60.0° |
H2 | C1 | C2 | H6 | 179.9° | 60.0° |
H3 | C1 | C2 | H5 | 179.9° | 180.0° |
H3 | C1 | C2 | H6 | 60.1° | 60.0° |
H4 | C10 | C9 | H12 | 0.7° | 0.0° |
H7 | C3 | H8 | H9 | 120.0° | 120.0° |
H10 | C6 | C7 | H11 | 0.7° | 0.2° |