UUY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C2 | sing | 1.43Å | 1.36Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | N | sing | 1.47Å | 1.47Å | |
N1 | C7 | doub | 1.32Å | 1.31Å | Aromatic |
N1 | C3 | sing | 1.32Å | 1.42Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
N | C3 | sing | 1.39Å | 1.44Å | |
N | C | sing | 1.46Å | 1.49Å | |
C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C | H5 | sing | 1.09Å | 1.10Å | |
C | H6 | sing | 1.09Å | 1.10Å | |
C | H7 | sing | 1.09Å | 1.10Å | |
O | H8 | sing | 0.97Å | 0.95Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C2 | H11 | sing | 1.09Å | 1.10Å | |
C2 | H12 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C2 | C1 | 106.9° | 109.5° |
C2 | O | H8 | 109.5° | 114.0° |
O | C2 | H11 | 110.1° | 109.4° |
O | C2 | H12 | 110.1° | 109.5° |
C2 | C1 | N | 108.4° | 109.5° |
C2 | C1 | H9 | 109.7° | 109.4° |
C2 | C1 | H10 | 109.7° | 109.5° |
C1 | C2 | H11 | 110.1° | 109.4° |
C1 | C2 | H12 | 110.1° | 109.5° |
C1 | N | C3 | 121.5° | 120.0° |
C1 | N | C | 116.1° | 120.0° |
N | C1 | H9 | 109.7° | 109.5° |
N | C1 | H10 | 109.7° | 109.5° |
C7 | N1 | C3 | 117.9° | 121.6° |
N1 | C7 | C6 | 123.1° | 120.8° |
N1 | C7 | H4 | 118.4° | 119.6° |
N1 | C3 | N | 117.2° | 119.7° |
N1 | C3 | C4 | 122.1° | 120.6° |
C7 | C6 | C5 | 119.2° | 119.3° |
C7 | C6 | H3 | 120.4° | 120.3° |
C6 | C7 | H4 | 118.4° | 119.6° |
C3 | N | C | 120.6° | 120.1° |
N | C3 | C4 | 120.6° | 119.7° |
N | C | H5 | 109.5° | 109.5° |
N | C | H6 | 109.4° | 109.5° |
N | C | H7 | 109.5° | 109.4° |
C3 | C4 | C5 | 117.4° | 119.1° |
C3 | C4 | H1 | 121.3° | 120.5° |
C6 | C5 | C4 | 120.3° | 118.5° |
C6 | C5 | H2 | 119.8° | 120.8° |
C5 | C6 | H3 | 120.4° | 120.4° |
C5 | C4 | H1 | 121.3° | 120.4° |
C4 | C5 | H2 | 119.9° | 120.7° |
H5 | C | H6 | 109.5° | 109.4° |
H5 | C | H7 | 109.4° | 109.5° |
H6 | C | H7 | 109.5° | 109.4° |
H9 | C1 | H10 | 109.5° | 109.5° |
H11 | C2 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C2 | C1 | H11 | 119.6° | 120.0° |
O | C2 | C1 | H12 | 119.6° | 120.0° |
O | C2 | C1 | N | 177.4° | 65.0° |
O | C2 | C1 | H9 | 57.5° | 55.0° |
O | C2 | C1 | H10 | 62.8° | 175.0° |
O | C2 | H11 | H12 | 121.2° | 120.0° |
C2 | C1 | N | H9 | 119.8° | 120.0° |
C2 | C1 | N | H10 | 119.9° | 120.0° |
C2 | C1 | N | C3 | 65.0° | 90.0° |
C2 | C1 | N | C | 100.2° | 90.0° |
C1 | C2 | O | H8 | 180.0° | 179.9° |
C2 | C1 | H9 | H10 | 120.5° | 120.0° |
C1 | C2 | H11 | H12 | 121.2° | 120.0° |
C1 | N | C3 | N1 | 19.7° | 4.9° |
C1 | N | C3 | C | 164.6° | 180.0° |
C1 | N | C3 | C4 | 163.1° | 175.0° |
C1 | N | C | H5 | 180.0° | 90.0° |
C1 | N | C | H6 | 60.0° | 30.0° |
C1 | N | C | H7 | 60.0° | 150.0° |
N | C1 | H9 | H10 | 120.5° | 120.0° |
N | C1 | C2 | H11 | 63.1° | 55.0° |
N | C1 | C2 | H12 | 57.8° | 175.0° |
N1 | C7 | C6 | H4 | 180.0° | 180.0° |
C7 | N1 | C3 | N | 175.5° | 180.0° |
C7 | N1 | C3 | C4 | 1.7° | 0.0° |
N1 | C7 | C6 | C5 | 1.5° | 0.0° |
N1 | C7 | C6 | H3 | 178.5° | 180.0° |
C3 | N1 | C7 | C6 | 0.1° | 0.0° |
N1 | C3 | N | C4 | 177.2° | 180.0° |
N1 | C3 | N | C | 175.7° | 175.0° |
N1 | C3 | C4 | C5 | 1.9° | 0.0° |
N1 | C3 | C4 | H1 | 178.1° | 179.9° |
C3 | N1 | C7 | H4 | 179.9° | 180.0° |
C7 | C6 | C5 | H3 | 180.0° | 180.0° |
C7 | C6 | C5 | C4 | 1.2° | 0.0° |
C7 | C6 | C5 | H2 | 178.8° | 180.0° |
N | C3 | C4 | C5 | 175.1° | 180.0° |
N | C3 | C4 | H1 | 4.8° | 0.0° |
C3 | N | C | H5 | 14.6° | 90.0° |
C3 | N | C | H6 | 105.4° | 150.0° |
C3 | N | C | H7 | 134.6° | 30.0° |
C3 | N | C1 | H9 | 175.1° | 150.0° |
C3 | N | C1 | H10 | 54.8° | 30.0° |
C | N | C3 | C4 | 1.5° | 5.0° |
N | C | H5 | H6 | 120.0° | 120.1° |
N | C | H5 | H7 | 120.0° | 120.0° |
N | C | H6 | H7 | 120.0° | 120.0° |
C | N | C1 | H9 | 19.6° | 30.0° |
C | N | C1 | H10 | 139.9° | 150.0° |
C3 | C4 | C5 | C6 | 0.4° | 0.0° |
C3 | C4 | C5 | H1 | 180.0° | 179.9° |
C3 | C4 | C5 | H2 | 179.6° | 180.0° |
C6 | C5 | C4 | H2 | 180.0° | 180.0° |
C6 | C5 | C4 | H1 | 179.6° | 180.0° |
C5 | C6 | C7 | H4 | 178.5° | 180.0° |
C4 | C5 | C6 | H3 | 178.9° | 180.0° |
H1 | C4 | C5 | H2 | 0.4° | 0.0° |
H2 | C5 | C6 | H3 | 1.1° | 0.1° |
H3 | C6 | C7 | H4 | 1.5° | 0.0° |
H5 | C | H6 | H7 | 120.0° | 120.0° |
H8 | O | C2 | H11 | 60.4° | 60.0° |
H8 | O | C2 | H12 | 60.4° | 60.0° |
H9 | C1 | C2 | H11 | 177.1° | 175.0° |
H9 | C1 | C2 | H12 | 62.1° | 65.0° |
H10 | C1 | C2 | H11 | 56.8° | 65.0° |
H10 | C1 | C2 | H12 | 177.6° | 55.0° |