UA0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
CL | C11 | sing | 1.74Å | 1.53Å | |
C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | N2 | sing | 1.40Å | 1.33Å | |
N2 | C | sing | 1.35Å | 1.33Å | |
O | C | doub | 1.21Å | 1.23Å | |
C | C2 | sing | 1.51Å | 1.53Å | |
C2 | N | sing | 1.47Å | 1.47Å | |
N | C6 | sing | 1.48Å | 1.47Å | |
N | C3 | sing | 1.48Å | 1.47Å | |
C6 | C5 | sing | 1.54Å | 1.53Å | |
C3 | C4 | sing | 1.55Å | 1.53Å | |
C4 | C5 | sing | 1.55Å | 1.53Å | |
C4 | H71 | sing | 1.09Å | 1.10Å | |
C4 | H72 | sing | 1.09Å | 1.10Å | |
C5 | H82 | sing | 1.09Å | 1.10Å | |
C5 | H81 | sing | 1.09Å | 1.10Å | |
C6 | H92 | sing | 1.09Å | 1.10Å | |
C6 | H91 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H2 | sing | 1.08Å | 1.08Å | |
C2 | H51 | sing | 1.09Å | 1.10Å | |
C2 | H52 | sing | 1.09Å | 1.10Å | |
C3 | H61 | sing | 1.09Å | 1.10Å | |
C3 | H62 | sing | 1.09Å | 1.10Å | |
N2 | H11 | sing | 0.97Å | 1.00Å | |
C9 | H3 | sing | 1.08Å | 1.08Å | |
C12 | H1 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C10 | C11 | 119.8° | 120.1° |
C10 | C9 | C8 | 119.9° | 120.1° |
C9 | C10 | H2 | 120.1° | 119.9° |
C10 | C9 | H3 | 120.0° | 120.0° |
C10 | C11 | CL | 120.0° | 120.0° |
C10 | C11 | C12 | 120.0° | 120.0° |
C11 | C10 | H2 | 120.1° | 120.0° |
CL | C11 | C12 | 120.0° | 120.0° |
C9 | C8 | C7 | 120.3° | 119.9° |
C9 | C8 | H4 | 119.9° | 120.0° |
C8 | C9 | H3 | 120.0° | 119.9° |
C11 | C12 | C7 | 120.2° | 119.9° |
C11 | C12 | H1 | 119.9° | 120.0° |
C8 | C7 | C12 | 119.7° | 119.9° |
C8 | C7 | N2 | 119.6° | 120.0° |
C7 | C8 | H4 | 119.9° | 120.1° |
C12 | C7 | N2 | 120.7° | 120.1° |
C7 | C12 | H1 | 119.9° | 120.0° |
C7 | N2 | C | 120.0° | 120.0° |
C7 | N2 | H11 | 120.0° | 120.0° |
N2 | C | O | 124.6° | 120.0° |
N2 | C | C2 | 114.7° | 120.0° |
C | N2 | H11 | 120.0° | 120.0° |
O | C | C2 | 120.7° | 120.0° |
C | C2 | N | 109.4° | 109.5° |
C | C2 | H51 | 109.5° | 109.5° |
C | C2 | H52 | 109.5° | 109.5° |
C2 | N | C6 | 108.8° | 111.0° |
C2 | N | C3 | 109.8° | 111.0° |
N | C2 | H51 | 109.5° | 109.5° |
N | C2 | H52 | 109.5° | 109.4° |
C6 | N | C3 | 107.1° | 105.8° |
N | C6 | C5 | 104.2° | 107.0° |
N | C6 | H92 | 110.8° | 110.0° |
N | C6 | H91 | 110.8° | 110.1° |
N | C3 | C4 | 103.4° | 103.3° |
N | C3 | H61 | 111.0° | 110.7° |
N | C3 | H62 | 110.9° | 110.7° |
C6 | C5 | C4 | 98.7° | 105.1° |
C6 | C5 | H82 | 112.1° | 110.3° |
C6 | C5 | H81 | 112.1° | 110.4° |
C5 | C6 | H92 | 110.7° | 109.9° |
C5 | C6 | H91 | 110.8° | 109.9° |
C3 | C4 | C5 | 98.2° | 102.9° |
C3 | C4 | H71 | 112.2° | 110.7° |
C3 | C4 | H72 | 112.2° | 110.9° |
C4 | C3 | H61 | 111.0° | 110.7° |
C4 | C3 | H62 | 111.0° | 110.7° |
C5 | C4 | H71 | 112.2° | 110.7° |
C5 | C4 | H72 | 112.2° | 110.7° |
C4 | C5 | H82 | 112.1° | 110.3° |
C4 | C5 | H81 | 112.1° | 110.3° |
H71 | C4 | H72 | 109.5° | 110.6° |
H82 | C5 | H81 | 109.5° | 110.3° |
H92 | C6 | H91 | 109.5° | 109.9° |
H51 | C2 | H52 | 109.5° | 109.5° |
H61 | C3 | H62 | 109.5° | 110.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C10 | C11 | H2 | 180.0° | 179.7° |
C9 | C10 | C11 | CL | 179.2° | 180.0° |
C10 | C9 | C8 | H3 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 0.3° | 0.3° |
C10 | C9 | C8 | C7 | 0.5° | 0.0° |
C10 | C9 | C8 | H4 | 179.5° | 180.0° |
C10 | C11 | CL | C12 | 179.5° | 179.8° |
C11 | C10 | C9 | C8 | 0.6° | 0.3° |
C10 | C11 | C12 | C7 | 0.1° | 0.0° |
C11 | C10 | C9 | H3 | 179.4° | 179.8° |
C10 | C11 | C12 | H1 | 179.9° | 180.0° |
CL | C11 | C12 | C7 | 179.6° | 179.7° |
CL | C11 | C10 | H2 | 0.8° | 0.3° |
CL | C11 | C12 | H1 | 0.4° | 0.2° |
C9 | C8 | C7 | H4 | 180.0° | 180.0° |
C9 | C8 | C7 | C12 | 0.1° | 0.3° |
C9 | C8 | C7 | N2 | 179.3° | 180.0° |
C8 | C9 | C10 | H2 | 179.4° | 180.0° |
C11 | C12 | C7 | C8 | 0.2° | 0.3° |
C11 | C12 | C7 | H1 | 180.0° | 180.0° |
C11 | C12 | C7 | N2 | 179.6° | 180.0° |
C12 | C11 | C10 | H2 | 179.7° | 180.0° |
C8 | C7 | C12 | N2 | 179.4° | 179.7° |
C8 | C7 | N2 | C | 179.5° | 35.2° |
C8 | C7 | N2 | H11 | 0.5° | 144.9° |
C7 | C8 | C9 | H3 | 179.5° | 180.0° |
C8 | C7 | C12 | H1 | 179.8° | 179.7° |
C12 | C7 | N2 | C | 1.1° | 145.2° |
C12 | C7 | C8 | H4 | 179.9° | 179.7° |
C12 | C7 | N2 | H11 | 178.9° | 34.8° |
C7 | N2 | C | H11 | 180.0° | 179.9° |
C7 | N2 | C | O | 0.7° | 4.7° |
C7 | N2 | C | C2 | 179.6° | 175.4° |
N2 | C7 | C8 | H4 | 0.7° | 0.0° |
N2 | C7 | C12 | H1 | 0.4° | 0.0° |
N2 | C | O | C2 | 179.6° | 180.0° |
N2 | C | C2 | N | 102.8° | 180.0° |
N2 | C | C2 | H51 | 137.2° | 60.0° |
N2 | C | C2 | H52 | 17.2° | 60.0° |
O | C | C2 | N | 77.6° | 0.0° |
O | C | C2 | H51 | 42.4° | 120.0° |
O | C | C2 | H52 | 162.4° | 120.0° |
O | C | N2 | H11 | 179.3° | 175.4° |
C | C2 | N | H51 | 120.0° | 120.0° |
C | C2 | N | H52 | 120.0° | 120.0° |
C | C2 | N | C6 | 61.0° | 170.0° |
C | C2 | N | C3 | 178.0° | 72.6° |
C | C2 | H51 | H52 | 120.1° | 120.0° |
C2 | C | N2 | H11 | 0.4° | 4.6° |
C2 | N | C6 | C3 | 118.6° | 120.5° |
C2 | N | C6 | C5 | 131.4° | 145.9° |
C2 | N | C3 | C4 | 97.8° | 159.7° |
C2 | N | C6 | H92 | 109.4° | 26.5° |
C2 | N | C6 | H91 | 12.3° | 94.7° |
N | C2 | H51 | H52 | 120.0° | 120.0° |
C2 | N | C3 | H61 | 21.2° | 81.8° |
C2 | N | C3 | H62 | 143.2° | 41.2° |
N | C6 | C5 | H92 | 119.2° | 119.4° |
N | C6 | C5 | H91 | 119.2° | 119.5° |
C6 | N | C3 | C4 | 20.2° | 39.2° |
N | C6 | C5 | C4 | 40.4° | 1.3° |
N | C6 | C5 | H82 | 77.8° | 120.2° |
N | C6 | C5 | H81 | 158.6° | 117.7° |
N | C6 | H92 | H91 | 122.4° | 121.3° |
C6 | N | C2 | H51 | 58.9° | 50.0° |
C6 | N | C2 | H52 | 179.0° | 70.0° |
C6 | N | C3 | H61 | 139.2° | 157.7° |
C6 | N | C3 | H62 | 98.9° | 79.2° |
C3 | N | C6 | C5 | 12.8° | 25.4° |
N | C3 | C4 | H61 | 119.0° | 118.4° |
N | C3 | C4 | H62 | 119.0° | 118.5° |
N | C3 | C4 | C5 | 44.8° | 37.4° |
N | C3 | C4 | H71 | 73.3° | 80.9° |
N | C3 | C4 | H72 | 162.9° | 155.9° |
C3 | N | C6 | H92 | 132.0° | 94.0° |
C3 | N | C6 | H91 | 106.3° | 144.8° |
C3 | N | C2 | H51 | 58.0° | 167.4° |
C3 | N | C2 | H52 | 62.1° | 47.4° |
N | C3 | H61 | H62 | 122.8° | 123.1° |
C6 | C5 | C4 | C3 | 51.3° | 21.9° |
C6 | C5 | C4 | H82 | 118.2° | 118.9° |
C6 | C5 | C4 | H81 | 118.2° | 119.0° |
C6 | C5 | C4 | H71 | 66.8° | 96.4° |
C6 | C5 | C4 | H72 | 169.5° | 140.5° |
C6 | C5 | H82 | H81 | 125.0° | 122.2° |
C5 | C6 | H92 | H91 | 122.4° | 121.1° |
C3 | C4 | C5 | H71 | 118.1° | 118.3° |
C3 | C4 | C5 | H72 | 118.1° | 118.6° |
C3 | C4 | H71 | H72 | 125.3° | 123.4° |
C3 | C4 | C5 | H82 | 66.9° | 97.0° |
C3 | C4 | C5 | H81 | 169.6° | 140.9° |
C4 | C3 | H61 | H62 | 122.8° | 123.1° |
C5 | C4 | H71 | H72 | 125.2° | 123.1° |
C4 | C5 | H82 | H81 | 125.0° | 122.1° |
C4 | C5 | C6 | H92 | 159.6° | 118.1° |
C4 | C5 | C6 | H91 | 78.8° | 120.8° |
C5 | C4 | C3 | H61 | 163.9° | 155.9° |
C5 | C4 | C3 | H62 | 74.2° | 81.1° |
H71 | C4 | C5 | H82 | 175.0° | 144.7° |
H71 | C4 | C5 | H81 | 51.4° | 22.6° |
H71 | C4 | C3 | H61 | 45.7° | 37.5° |
H71 | C4 | C3 | H62 | 167.7° | 160.6° |
H72 | C4 | C5 | H82 | 51.3° | 21.6° |
H72 | C4 | C5 | H81 | 72.3° | 100.5° |
H72 | C4 | C3 | H61 | 78.0° | 85.7° |
H72 | C4 | C3 | H62 | 43.9° | 37.4° |
H82 | C5 | C6 | H92 | 41.4° | 0.8° |
H82 | C5 | C6 | H91 | 163.0° | 120.3° |
H81 | C5 | C6 | H92 | 82.2° | 122.9° |
H81 | C5 | C6 | H91 | 39.5° | 1.8° |
H4 | C8 | C9 | H3 | 0.5° | 0.0° |
H2 | C10 | C9 | H3 | 0.6° | 0.0° |