UAO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C9 | sing | 1.55Å | 1.53Å | |
C7 | C6 | sing | 1.55Å | 1.53Å | |
C4 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
C4 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
C5 | C14 | sing | 1.46Å | 1.33Å | Aromatic |
C5 | C12 | doub | 1.34Å | 1.33Å | Aromatic |
C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.41Å | 1.39Å | Aromatic |
C9 | C11 | sing | 1.51Å | 1.53Å | |
C12 | C6 | sing | 1.51Å | 1.53Å | |
C12 | N12 | sing | 1.37Å | 1.33Å | Aromatic |
C6 | N | sing | 1.47Å | 1.47Å | |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | N12 | sing | 1.38Å | 1.33Å | Aromatic |
C13 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
C11 | N | sing | 1.34Å | 1.33Å | |
C11 | O | doub | 1.21Å | 1.23Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
N12 | H12 | sing | 0.97Å | 1.00Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
N | H67 | sing | 0.97Å | 1.00Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C7 | C6 | 99.3° | 101.8° |
C7 | C9 | C11 | 99.7° | 104.2° |
C9 | C7 | H8 | 112.0° | 111.0° |
C9 | C7 | H7 | 112.0° | 111.0° |
C7 | C9 | H10 | 111.9° | 110.4° |
C7 | C9 | H9 | 111.8° | 110.5° |
C7 | C6 | C12 | 110.7° | 110.3° |
C7 | C6 | N | 102.8° | 105.4° |
C7 | C6 | H6 | 110.1° | 110.3° |
C6 | C7 | H8 | 111.9° | 111.0° |
C6 | C7 | H7 | 111.9° | 110.9° |
C3 | C4 | C14 | 120.0° | 119.7° |
C4 | C3 | C2 | 120.0° | 120.6° |
C3 | C4 | H4 | 120.0° | 120.2° |
C4 | C3 | H3 | 120.0° | 119.7° |
C4 | C14 | C5 | 132.3° | 134.0° |
C4 | C14 | C13 | 120.1° | 119.9° |
C14 | C4 | H4 | 120.0° | 120.1° |
C14 | C5 | C12 | 106.8° | 107.0° |
C5 | C14 | C13 | 107.6° | 106.1° |
C14 | C5 | H5 | 126.6° | 126.5° |
C5 | C12 | C6 | 124.1° | 125.0° |
C5 | C12 | N12 | 111.0° | 109.9° |
C12 | C5 | H5 | 126.6° | 126.5° |
C3 | C2 | C1 | 120.0° | 120.6° |
C2 | C3 | H3 | 120.0° | 119.7° |
C3 | C2 | H2 | 120.0° | 119.7° |
C14 | C13 | N12 | 107.5° | 107.2° |
C14 | C13 | C1 | 120.0° | 119.3° |
C9 | C11 | N | 110.3° | 110.2° |
C9 | C11 | O | 124.9° | 124.9° |
C11 | C9 | H10 | 111.8° | 110.5° |
C11 | C9 | H9 | 111.9° | 110.5° |
C6 | C12 | N12 | 124.8° | 125.1° |
C12 | C6 | N | 111.9° | 110.2° |
C12 | C6 | H6 | 110.1° | 110.3° |
C12 | N12 | C13 | 107.0° | 109.9° |
C12 | N12 | H12 | 126.5° | 125.1° |
C6 | N | C11 | 108.7° | 111.3° |
N | C6 | H6 | 111.0° | 110.2° |
C6 | N | H67 | 125.7° | 124.3° |
C2 | C1 | C13 | 119.9° | 119.8° |
C1 | C2 | H2 | 120.0° | 119.7° |
C2 | C1 | H1 | 120.0° | 120.1° |
N12 | C13 | C1 | 132.5° | 133.5° |
C13 | N12 | H12 | 126.5° | 125.0° |
C13 | C1 | H1 | 120.1° | 120.1° |
N | C11 | O | 124.8° | 124.9° |
C11 | N | H67 | 125.7° | 124.4° |
H8 | C7 | H7 | 109.5° | 110.9° |
H10 | C9 | H9 | 109.4° | 110.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C7 | C6 | H8 | 118.4° | 118.2° |
C9 | C7 | C6 | H7 | 118.3° | 118.1° |
C7 | C9 | C11 | H10 | 118.4° | 118.7° |
C7 | C9 | C11 | H9 | 118.4° | 118.7° |
C9 | C7 | C6 | C12 | 161.1° | 144.4° |
C9 | C7 | C6 | N | 41.4° | 25.4° |
C7 | C9 | C11 | N | 26.0° | 16.3° |
C7 | C9 | C11 | O | 154.9° | 163.7° |
C9 | C7 | C6 | H6 | 76.9° | 93.5° |
C9 | C7 | H8 | H7 | 124.8° | 123.8° |
C7 | C9 | H10 | H9 | 124.5° | 122.6° |
C7 | C6 | C12 | C5 | 19.0° | 117.5° |
C6 | C7 | C9 | C11 | 39.5° | 24.8° |
C7 | C6 | C12 | N | 114.1° | 116.0° |
C7 | C6 | C12 | H6 | 122.0° | 122.0° |
C7 | C6 | C12 | N12 | 162.3° | 62.5° |
C7 | C6 | N | H6 | 117.7° | 119.0° |
C7 | C6 | N | C11 | 27.0° | 17.0° |
C6 | C7 | H8 | H7 | 124.7° | 123.7° |
C6 | C7 | C9 | H10 | 157.9° | 143.5° |
C6 | C7 | C9 | H9 | 78.9° | 93.9° |
C7 | C6 | N | H67 | 153.0° | 162.9° |
C3 | C4 | C14 | H4 | 180.0° | 179.7° |
C3 | C4 | C14 | C5 | 179.6° | 180.0° |
C4 | C3 | C2 | H3 | 180.0° | 180.0° |
C3 | C4 | C14 | C13 | 0.0° | 0.1° |
C4 | C3 | C2 | C1 | 0.1° | 0.0° |
C4 | C3 | C2 | H2 | 179.9° | 180.0° |
C4 | C14 | C5 | C13 | 179.6° | 179.9° |
C4 | C14 | C5 | C12 | 179.8° | 180.0° |
C14 | C4 | C3 | C2 | 0.1° | 0.0° |
C4 | C14 | C13 | N12 | 179.9° | 179.9° |
C4 | C14 | C13 | C1 | 0.0° | 0.1° |
C4 | C14 | C5 | H5 | 0.2° | 0.1° |
C14 | C4 | C3 | H3 | 180.0° | 180.0° |
C14 | C5 | C12 | H5 | 180.0° | 179.9° |
C14 | C5 | C12 | C6 | 178.8° | 180.0° |
C14 | C5 | C12 | N12 | 0.0° | 0.1° |
C5 | C14 | C13 | N12 | 0.3° | 0.0° |
C5 | C14 | C13 | C1 | 179.7° | 180.0° |
C5 | C14 | C4 | H4 | 0.4° | 0.3° |
C12 | C5 | C14 | C13 | 0.2° | 0.1° |
C5 | C12 | C6 | N12 | 178.7° | 179.9° |
C5 | C12 | C6 | N | 95.1° | 126.5° |
C5 | C12 | N12 | C13 | 0.2° | 0.1° |
C5 | C12 | C6 | H6 | 141.0° | 4.5° |
C5 | C12 | N12 | H12 | 179.9° | 179.9° |
C3 | C2 | C1 | H2 | 180.0° | 180.0° |
C3 | C2 | C1 | C13 | 0.1° | 0.0° |
C2 | C3 | C4 | H4 | 179.9° | 179.7° |
C3 | C2 | C1 | H1 | 179.9° | 180.0° |
C14 | C13 | N12 | C12 | 0.3° | 0.0° |
C14 | C13 | C1 | C2 | 0.0° | 0.1° |
C14 | C13 | N12 | C1 | 179.9° | 180.0° |
C13 | C14 | C4 | H4 | 180.0° | 179.7° |
C13 | C14 | C5 | H5 | 179.9° | 179.9° |
C14 | C13 | N12 | H12 | 179.8° | 179.9° |
C14 | C13 | C1 | H1 | 180.0° | 180.0° |
C9 | C11 | N | C6 | 0.5° | 0.4° |
C9 | C11 | N | O | 179.2° | 179.9° |
C11 | C9 | C7 | H8 | 157.8° | 93.4° |
C11 | C9 | C7 | H7 | 78.8° | 142.9° |
C11 | C9 | H10 | H9 | 124.5° | 122.6° |
C9 | C11 | N | H67 | 179.5° | 179.5° |
C12 | C6 | N | H6 | 123.5° | 122.0° |
C6 | C12 | N12 | C13 | 178.7° | 180.0° |
C12 | C6 | N | C11 | 145.8° | 136.1° |
C6 | C12 | C5 | H5 | 1.2° | 0.1° |
C12 | C6 | C7 | H8 | 80.5° | 26.2° |
C12 | C6 | C7 | H7 | 42.8° | 97.5° |
C6 | C12 | N12 | H12 | 1.3° | 0.1° |
C12 | C6 | N | H67 | 34.1° | 43.9° |
N12 | C12 | C6 | N | 83.6° | 53.6° |
C12 | N12 | C13 | H12 | 180.0° | 179.9° |
C12 | N12 | C13 | C1 | 179.7° | 179.9° |
N12 | C12 | C5 | H5 | 180.0° | 180.0° |
N12 | C12 | C6 | H6 | 40.4° | 175.5° |
C6 | N | C11 | H67 | 180.0° | 180.0° |
C6 | N | C11 | O | 178.7° | 179.7° |
N | C6 | C7 | H8 | 159.8° | 92.8° |
N | C6 | C7 | H7 | 76.9° | 143.5° |
C2 | C1 | C13 | N12 | 179.9° | 180.0° |
C2 | C1 | C13 | H1 | 180.0° | 180.0° |
C1 | C2 | C3 | H3 | 179.9° | 180.0° |
N12 | C13 | C1 | H1 | 0.1° | 0.0° |
C1 | C13 | N12 | H12 | 0.3° | 0.1° |
C13 | C1 | C2 | H2 | 180.0° | 180.0° |
C11 | N | C6 | H6 | 90.7° | 102.0° |
N | C11 | C9 | H10 | 144.4° | 134.9° |
N | C11 | C9 | H9 | 92.4° | 102.5° |
O | C11 | C9 | H10 | 36.5° | 45.0° |
O | C11 | C9 | H9 | 86.7° | 77.6° |
O | C11 | N | H67 | 1.3° | 0.4° |
H4 | C4 | C3 | H3 | 0.0° | 0.3° |
H6 | C6 | C7 | H8 | 41.5° | 148.3° |
H6 | C6 | C7 | H7 | 164.8° | 24.6° |
H6 | C6 | N | H67 | 89.3° | 78.1° |
H8 | C7 | C9 | H10 | 83.8° | 25.4° |
H8 | C7 | C9 | H9 | 39.4° | 147.9° |
H7 | C7 | C9 | H10 | 39.6° | 98.4° |
H7 | C7 | C9 | H9 | 162.8° | 24.1° |
H3 | C3 | C2 | H2 | 0.0° | 0.0° |
H2 | C2 | C1 | H1 | 0.0° | 0.0° |