A1AJQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.53Å | 1.52Å | |
C1 | N | sing | 1.47Å | 1.47Å | |
C2 | N | sing | 1.47Å | 1.47Å | |
C3 | C2 | sing | 1.53Å | 1.52Å | |
N1 | C3 | sing | 1.47Å | 1.48Å | |
C | N1 | sing | 1.47Å | 1.47Å | |
N | C4 | sing | 1.39Å | 1.42Å | |
C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
C6 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
N2 | C7 | doub | 1.34Å | 1.37Å | Aromatic |
C7 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
C4 | C12 | doub | 1.42Å | 1.43Å | Aromatic |
C7 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
N1 | H8 | sing | 1.01Å | 1.00Å | |
C5 | H9 | sing | 1.08Å | 1.08Å | |
C6 | H10 | sing | 1.08Å | 1.08Å | |
C8 | H11 | sing | 1.08Å | 1.08Å | |
C10 | H13 | sing | 1.08Å | 1.08Å | |
C11 | H14 | sing | 1.08Å | 1.08Å | |
C9 | H12 | sing | 1.08Å | 1.08Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C | H | sing | 1.09Å | 1.10Å | |
C | H1 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | N | 113.2° | 109.4° |
C1 | C | N1 | 110.9° | 109.4° |
C | C1 | H3 | 108.5° | 109.5° |
C | C1 | H2 | 108.5° | 109.5° |
C1 | C | H | 109.1° | 109.5° |
C1 | C | H1 | 109.1° | 109.5° |
C1 | N | C2 | 113.6° | 110.9° |
C1 | N | C4 | 114.2° | 111.0° |
N | C1 | H3 | 108.5° | 109.5° |
N | C1 | H2 | 108.5° | 109.5° |
N | C2 | C3 | 112.7° | 109.4° |
C2 | N | C4 | 113.5° | 111.0° |
N | C2 | H5 | 108.7° | 109.5° |
N | C2 | H4 | 108.7° | 109.5° |
C2 | C3 | N1 | 112.1° | 109.4° |
C3 | C2 | H5 | 108.7° | 109.5° |
C3 | C2 | H4 | 108.6° | 109.5° |
C2 | C3 | H7 | 108.8° | 109.5° |
C2 | C3 | H6 | 108.8° | 109.4° |
C3 | N1 | C | 111.0° | 110.9° |
C3 | N1 | H8 | 109.0° | 111.0° |
N1 | C3 | H7 | 108.8° | 109.5° |
N1 | C3 | H6 | 108.8° | 109.5° |
C | N1 | H8 | 109.1° | 111.0° |
N1 | C | H | 109.1° | 109.5° |
N1 | C | H1 | 109.1° | 109.5° |
N | C4 | C5 | 121.8° | 121.0° |
N | C4 | C12 | 119.2° | 121.0° |
C4 | C5 | C6 | 119.1° | 119.7° |
C5 | C4 | C12 | 119.0° | 117.9° |
C4 | C5 | H9 | 120.4° | 120.1° |
C5 | C6 | N2 | 124.8° | 121.9° |
C6 | C5 | H9 | 120.5° | 120.2° |
C5 | C6 | H10 | 117.6° | 119.1° |
C6 | N2 | C7 | 117.4° | 121.7° |
N2 | C6 | H10 | 117.6° | 119.0° |
N2 | C7 | C8 | 118.2° | 121.0° |
N2 | C7 | C12 | 122.7° | 119.9° |
C7 | C8 | C9 | 120.4° | 119.8° |
C8 | C7 | C12 | 119.1° | 119.1° |
C7 | C8 | H11 | 119.8° | 120.1° |
C8 | C9 | C10 | 120.7° | 121.0° |
C9 | C8 | H11 | 119.8° | 120.1° |
C8 | C9 | H12 | 119.7° | 119.5° |
C9 | C10 | C11 | 120.7° | 120.9° |
C9 | C10 | H13 | 119.7° | 119.6° |
C10 | C9 | H12 | 119.6° | 119.5° |
C10 | C11 | C12 | 120.8° | 119.6° |
C11 | C10 | H13 | 119.7° | 119.5° |
C10 | C11 | H14 | 119.6° | 120.2° |
C11 | C12 | C4 | 124.6° | 121.4° |
C11 | C12 | C7 | 118.4° | 119.7° |
C12 | C11 | H14 | 119.6° | 120.2° |
C4 | C12 | C7 | 117.0° | 118.9° |
H3 | C1 | H2 | 109.5° | 109.5° |
H5 | C2 | H4 | 109.5° | 109.5° |
H7 | C3 | H6 | 109.4° | 109.5° |
H | C | H1 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | N | H3 | 120.6° | 120.0° |
C | C1 | N | H2 | 120.6° | 120.0° |
C | C1 | N | C2 | 41.3° | 59.3° |
C1 | C | N1 | C3 | 61.3° | 59.3° |
C1 | C | N1 | H | 120.2° | 120.0° |
C1 | C | N1 | H1 | 120.2° | 120.0° |
C | C1 | N | C4 | 173.6° | 176.8° |
C1 | C | N1 | H8 | 58.9° | 176.8° |
C | C1 | H3 | H2 | 118.3° | 120.1° |
C1 | C | H | H1 | 119.4° | 120.0° |
C1 | N | C2 | C4 | 132.6° | 123.9° |
C1 | N | C2 | C3 | 53.3° | 59.3° |
N | C1 | C | N1 | 15.0° | 58.4° |
C1 | N | C4 | C5 | 83.0° | 60.0° |
C1 | N | C4 | C12 | 99.4° | 120.3° |
N | C1 | H3 | H2 | 118.3° | 120.0° |
C1 | N | C2 | H5 | 173.8° | 179.3° |
C1 | N | C2 | H4 | 67.2° | 60.6° |
N | C1 | C | H | 105.2° | 61.6° |
N | C1 | C | H1 | 135.2° | 178.4° |
N | C2 | C3 | H5 | 120.5° | 120.0° |
N | C2 | C3 | H4 | 120.5° | 120.0° |
N | C2 | C3 | N1 | 7.1° | 58.4° |
C2 | N | C4 | C5 | 49.4° | 63.8° |
C2 | N | C4 | C12 | 128.2° | 115.9° |
C2 | N | C1 | H3 | 161.9° | 60.7° |
C2 | N | C1 | H2 | 79.2° | 179.3° |
N | C2 | H5 | H4 | 118.6° | 120.1° |
N | C2 | C3 | H7 | 113.3° | 178.4° |
N | C2 | C3 | H6 | 127.5° | 61.6° |
C2 | C3 | N1 | H7 | 120.4° | 120.0° |
C2 | C3 | N1 | H6 | 120.4° | 119.9° |
C2 | C3 | N1 | C | 49.3° | 59.3° |
C3 | C2 | N | C4 | 174.1° | 176.8° |
C2 | C3 | N1 | H8 | 70.9° | 176.9° |
C3 | C2 | H5 | H4 | 118.5° | 120.0° |
C2 | C3 | H7 | H6 | 118.8° | 120.0° |
C3 | N1 | C | H8 | 120.2° | 123.9° |
N1 | C3 | C2 | H5 | 127.6° | 178.4° |
N1 | C3 | C2 | H4 | 113.4° | 61.6° |
N1 | C3 | H7 | H6 | 118.8° | 120.1° |
C3 | N1 | C | H | 59.0° | 60.7° |
C3 | N1 | C | H1 | 178.5° | 179.3° |
N1 | C | C1 | H3 | 105.5° | 61.6° |
N1 | C | C1 | H2 | 135.6° | 178.4° |
C | N1 | C3 | H7 | 169.7° | 179.3° |
C | N1 | C3 | H6 | 71.1° | 60.6° |
N1 | C | H | H1 | 119.3° | 120.0° |
N | C4 | C5 | C12 | 177.6° | 179.7° |
N | C4 | C5 | C6 | 176.5° | 179.7° |
N | C4 | C12 | C11 | 5.1° | 0.3° |
N | C4 | C12 | C7 | 175.7° | 179.7° |
N | C4 | C5 | H9 | 3.5° | 0.3° |
C4 | N | C1 | H3 | 65.8° | 63.2° |
C4 | N | C1 | H2 | 53.1° | 56.8° |
C4 | N | C2 | H5 | 53.6° | 56.9° |
C4 | N | C2 | H4 | 65.4° | 63.2° |
C4 | C5 | C6 | H9 | 180.0° | 180.0° |
C4 | C5 | C6 | N2 | 0.5° | 0.1° |
C5 | C4 | C12 | C11 | 177.2° | 179.9° |
C5 | C4 | C12 | C7 | 2.0° | 0.0° |
C4 | C5 | C6 | H10 | 179.5° | 180.0° |
C5 | C6 | N2 | H10 | 180.0° | 179.9° |
C5 | C6 | N2 | C7 | 1.1° | 0.1° |
C6 | C5 | C4 | C12 | 1.1° | 0.0° |
C6 | N2 | C7 | C8 | 178.8° | 180.0° |
C6 | N2 | C7 | C12 | 0.1° | 0.0° |
N2 | C6 | C5 | H9 | 179.5° | 179.9° |
N2 | C7 | C8 | C12 | 178.9° | 180.0° |
N2 | C7 | C8 | C9 | 177.6° | 180.0° |
N2 | C7 | C12 | C11 | 177.9° | 179.9° |
N2 | C7 | C12 | C4 | 1.4° | 0.0° |
C7 | N2 | C6 | H10 | 178.9° | 180.0° |
N2 | C7 | C8 | H11 | 2.4° | 0.0° |
C7 | C8 | C9 | H11 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.5° | 0.0° |
C8 | C7 | C12 | C11 | 1.0° | 0.1° |
C8 | C7 | C12 | C4 | 179.7° | 180.0° |
C7 | C8 | C9 | H12 | 179.5° | 180.0° |
C8 | C9 | C10 | H12 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 0.7° | 0.1° |
C9 | C8 | C7 | C12 | 1.3° | 0.0° |
C8 | C9 | C10 | H13 | 179.3° | 180.0° |
C9 | C10 | C11 | H13 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 1.1° | 0.0° |
C10 | C9 | C8 | H11 | 179.5° | 179.9° |
C9 | C10 | C11 | H14 | 178.9° | 180.0° |
C10 | C11 | C12 | H14 | 180.0° | 180.0° |
C10 | C11 | C12 | C4 | 179.0° | 180.0° |
C10 | C11 | C12 | C7 | 0.2° | 0.0° |
C11 | C10 | C9 | H12 | 179.2° | 179.9° |
C11 | C12 | C4 | C7 | 179.2° | 179.9° |
C12 | C11 | C10 | H13 | 179.0° | 180.0° |
C12 | C4 | C5 | H9 | 178.9° | 180.0° |
C4 | C12 | C11 | H14 | 1.0° | 0.0° |
C12 | C7 | C8 | H11 | 178.7° | 180.0° |
C7 | C12 | C11 | H14 | 179.8° | 180.0° |
H8 | N1 | C3 | H7 | 49.5° | 56.9° |
H8 | N1 | C3 | H6 | 168.6° | 63.2° |
H8 | N1 | C | H | 179.2° | 63.2° |
H8 | N1 | C | H1 | 61.3° | 56.9° |
H9 | C5 | C6 | H10 | 0.5° | 0.0° |
H11 | C8 | C9 | H12 | 0.5° | 0.1° |
H13 | C10 | C11 | H14 | 1.0° | 0.0° |
H13 | C10 | C9 | H12 | 0.7° | 0.0° |
H3 | C1 | C | H | 134.3° | 178.4° |
H3 | C1 | C | H1 | 14.7° | 58.4° |
H2 | C1 | C | H | 15.4° | 58.4° |
H2 | C1 | C | H1 | 104.2° | 61.7° |
H5 | C2 | C3 | H7 | 7.2° | 61.7° |
H5 | C2 | C3 | H6 | 112.0° | 58.4° |
H4 | C2 | C3 | H7 | 126.2° | 58.4° |
H4 | C2 | C3 | H6 | 7.0° | 178.4° |