LJK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C3 | sing | 1.53Å | 1.52Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
C3 | C5 | sing | 1.53Å | 1.52Å | |
C3 | N1 | sing | 1.46Å | 1.49Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
N1 | C6 | sing | 1.35Å | 1.33Å | |
N3 | N2 | sing | 1.28Å | 1.35Å | Aromatic |
N3 | C7 | sing | 1.37Å | 1.35Å | Aromatic |
C6 | O1 | doub | 1.22Å | 1.23Å | |
C6 | C7 | sing | 1.47Å | 1.46Å | |
N2 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
C9 | C10 | sing | 1.51Å | 1.49Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N3 | H2 | sing | 0.97Å | 1.00Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H6 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C1 | H14 | sing | 1.09Å | 1.10Å | |
C1 | H15 | sing | 1.09Å | 1.10Å | |
C2 | H16 | sing | 1.09Å | 1.10Å | |
C2 | H17 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C3 | C2 | 108.8° | 109.5° |
C4 | C3 | C5 | 109.4° | 109.5° |
C4 | C3 | N1 | 107.5° | 109.5° |
C3 | C4 | H3 | 109.5° | 109.5° |
C3 | C4 | H4 | 109.4° | 109.4° |
C3 | C4 | H5 | 109.5° | 109.4° |
C2 | C3 | C5 | 108.4° | 109.4° |
C2 | C3 | N1 | 112.8° | 109.5° |
C3 | C2 | C1 | 116.4° | 109.5° |
C3 | C2 | H16 | 107.7° | 109.4° |
C3 | C2 | H17 | 107.7° | 109.5° |
C5 | C3 | N1 | 110.0° | 109.4° |
C3 | C5 | H6 | 109.5° | 109.4° |
C3 | C5 | H7 | 109.5° | 109.5° |
C3 | C5 | H8 | 109.5° | 109.5° |
C3 | N1 | C6 | 128.2° | 120.0° |
C3 | N1 | H1 | 115.9° | 120.0° |
C2 | C1 | H13 | 109.5° | 109.5° |
C2 | C1 | H14 | 109.5° | 109.5° |
C2 | C1 | H15 | 109.5° | 109.5° |
C1 | C2 | H16 | 107.7° | 109.5° |
C1 | C2 | H17 | 107.7° | 109.5° |
N1 | C6 | O1 | 122.2° | 119.9° |
N1 | C6 | C7 | 117.2° | 120.0° |
C6 | N1 | H1 | 115.9° | 120.0° |
N2 | N3 | C7 | 111.8° | 109.6° |
N3 | N2 | C9 | 105.6° | 110.9° |
N2 | N3 | H2 | 124.1° | 125.2° |
N3 | C7 | C6 | 121.7° | 126.9° |
N3 | C7 | C8 | 106.4° | 106.2° |
C7 | N3 | H2 | 124.1° | 125.2° |
O1 | C6 | C7 | 120.5° | 120.1° |
C6 | C7 | C8 | 131.9° | 126.9° |
N2 | C9 | C8 | 110.3° | 107.8° |
N2 | C9 | C10 | 120.8° | 126.1° |
C7 | C8 | C9 | 105.9° | 105.4° |
C7 | C8 | H9 | 127.0° | 127.3° |
C8 | C9 | C10 | 128.9° | 126.1° |
C9 | C8 | H9 | 127.1° | 127.3° |
C9 | C10 | H10 | 109.5° | 109.4° |
C9 | C10 | H11 | 109.5° | 109.5° |
C9 | C10 | H12 | 109.5° | 109.5° |
H3 | C4 | H4 | 109.5° | 109.5° |
H3 | C4 | H5 | 109.5° | 109.5° |
H4 | C4 | H5 | 109.5° | 109.5° |
H6 | C5 | H7 | 109.5° | 109.5° |
H6 | C5 | H8 | 109.4° | 109.4° |
H7 | C5 | H8 | 109.5° | 109.5° |
H10 | C10 | H11 | 109.5° | 109.5° |
H10 | C10 | H12 | 109.4° | 109.5° |
H11 | C10 | H12 | 109.5° | 109.5° |
H13 | C1 | H14 | 109.5° | 109.4° |
H13 | C1 | H15 | 109.5° | 109.4° |
H14 | C1 | H15 | 109.5° | 109.5° |
H16 | C2 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C3 | C2 | C5 | 118.8° | 120.0° |
C4 | C3 | C2 | N1 | 119.2° | 120.0° |
C4 | C3 | C5 | N1 | 117.9° | 120.0° |
C4 | C3 | C2 | C1 | 149.3° | 60.0° |
C4 | C3 | N1 | C6 | 58.8° | 59.9° |
C4 | C3 | N1 | H1 | 121.2° | 120.2° |
C3 | C4 | H3 | H4 | 120.0° | 120.0° |
C3 | C4 | H3 | H5 | 120.0° | 120.0° |
C3 | C4 | H4 | H5 | 120.0° | 120.0° |
C4 | C3 | C5 | H6 | 180.0° | 60.0° |
C4 | C3 | C5 | H7 | 60.0° | 180.0° |
C4 | C3 | C5 | H8 | 60.0° | 59.9° |
C4 | C3 | C2 | H16 | 28.3° | 60.0° |
C4 | C3 | C2 | H17 | 89.7° | 180.0° |
C2 | C3 | C5 | N1 | 123.7° | 120.0° |
C3 | C2 | C1 | H16 | 121.0° | 119.9° |
C3 | C2 | C1 | H17 | 121.0° | 120.0° |
C2 | C3 | N1 | C6 | 178.7° | 180.0° |
C2 | C3 | N1 | H1 | 1.3° | 0.2° |
C2 | C3 | C4 | H3 | 180.0° | 60.0° |
C2 | C3 | C4 | H4 | 60.0° | 180.0° |
C2 | C3 | C4 | H5 | 60.0° | 60.0° |
C2 | C3 | C5 | H6 | 61.6° | 180.0° |
C2 | C3 | C5 | H7 | 58.4° | 60.0° |
C2 | C3 | C5 | H8 | 178.4° | 60.1° |
C3 | C2 | C1 | H13 | 180.0° | 60.0° |
C3 | C2 | C1 | H14 | 60.0° | 180.0° |
C3 | C2 | C1 | H15 | 60.0° | 60.0° |
C3 | C2 | H16 | H17 | 116.9° | 120.0° |
C5 | C3 | C2 | C1 | 91.9° | 60.0° |
C5 | C3 | N1 | C6 | 60.2° | 60.1° |
C5 | C3 | N1 | H1 | 119.8° | 119.7° |
C5 | C3 | C4 | H3 | 61.8° | 180.0° |
C5 | C3 | C4 | H4 | 58.2° | 60.0° |
C5 | C3 | C4 | H5 | 178.2° | 60.0° |
C3 | C5 | H6 | H7 | 120.0° | 120.0° |
C3 | C5 | H6 | H8 | 120.0° | 119.9° |
C3 | C5 | H7 | H8 | 120.0° | 120.0° |
C5 | C3 | C2 | H16 | 147.1° | 180.0° |
C5 | C3 | C2 | H17 | 29.1° | 60.0° |
N1 | C3 | C2 | C1 | 30.1° | 180.0° |
C3 | N1 | C6 | H1 | 180.0° | 179.8° |
C3 | N1 | C6 | O1 | 32.1° | 0.2° |
C3 | N1 | C6 | C7 | 146.3° | 179.8° |
N1 | C3 | C4 | H3 | 57.6° | 60.0° |
N1 | C3 | C4 | H4 | 177.6° | 60.0° |
N1 | C3 | C4 | H5 | 62.4° | 180.0° |
N1 | C3 | C5 | H6 | 62.1° | 60.0° |
N1 | C3 | C5 | H7 | 177.9° | 60.0° |
N1 | C3 | C5 | H8 | 57.9° | 180.0° |
N1 | C3 | C2 | H16 | 90.9° | 60.0° |
N1 | C3 | C2 | H17 | 151.1° | 60.0° |
C2 | C1 | H13 | H14 | 120.0° | 120.0° |
C2 | C1 | H13 | H15 | 120.0° | 120.0° |
C2 | C1 | H14 | H15 | 120.0° | 120.0° |
C1 | C2 | H16 | H17 | 116.8° | 120.0° |
N1 | C6 | C7 | N3 | 5.1° | 0.0° |
N1 | C6 | O1 | C7 | 178.4° | 179.9° |
N1 | C6 | C7 | C8 | 176.3° | 179.9° |
N2 | N3 | C7 | H2 | 180.0° | 179.6° |
N2 | N3 | C7 | C6 | 179.9° | 180.0° |
N2 | N3 | C7 | C8 | 0.9° | 0.1° |
N3 | N2 | C9 | C8 | 0.1° | 0.0° |
N3 | N2 | C9 | C10 | 179.7° | 180.0° |
N3 | C7 | C6 | O1 | 173.4° | 180.0° |
N3 | C7 | C6 | C8 | 178.6° | 179.9° |
C7 | N3 | N2 | C9 | 0.5° | 0.1° |
N3 | C7 | C8 | C9 | 0.9° | 0.1° |
N3 | C7 | C8 | H9 | 179.1° | 179.9° |
O1 | C6 | C7 | C8 | 5.2° | 0.0° |
O1 | C6 | N1 | H1 | 147.9° | 180.0° |
C6 | C7 | C8 | C9 | 179.7° | 180.0° |
C7 | C6 | N1 | H1 | 33.7° | 0.1° |
C6 | C7 | N3 | H2 | 0.2° | 0.4° |
C6 | C7 | C8 | H9 | 0.3° | 0.0° |
N2 | C9 | C8 | C7 | 0.6° | 0.0° |
N2 | C9 | C8 | C10 | 179.8° | 180.0° |
C9 | N2 | N3 | H2 | 179.5° | 179.7° |
N2 | C9 | C8 | H9 | 179.4° | 180.0° |
N2 | C9 | C10 | H10 | 0.0° | 90.0° |
N2 | C9 | C10 | H11 | 120.0° | 30.0° |
N2 | C9 | C10 | H12 | 120.0° | 150.0° |
C7 | C8 | C9 | H9 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 179.2° | 180.0° |
C8 | C7 | N3 | H2 | 179.1° | 179.7° |
C8 | C9 | C10 | H10 | 179.8° | 90.0° |
C8 | C9 | C10 | H11 | 59.8° | 150.0° |
C8 | C9 | C10 | H12 | 60.3° | 30.0° |
C10 | C9 | C8 | H9 | 0.9° | 0.0° |
C9 | C10 | H10 | H11 | 120.0° | 120.0° |
C9 | C10 | H10 | H12 | 120.0° | 120.0° |
C9 | C10 | H11 | H12 | 120.0° | 120.0° |
H3 | C4 | H4 | H5 | 120.0° | 120.0° |
H6 | C5 | H7 | H8 | 120.0° | 120.0° |
H10 | C10 | H11 | H12 | 120.0° | 120.1° |
H13 | C1 | H14 | H15 | 120.0° | 120.0° |
H13 | C1 | C2 | H16 | 59.0° | 180.0° |
H13 | C1 | C2 | H17 | 59.0° | 60.0° |
H14 | C1 | C2 | H16 | 179.0° | 60.1° |
H14 | C1 | C2 | H17 | 61.0° | 60.0° |
H15 | C1 | C2 | H16 | 61.0° | 60.0° |
H15 | C1 | C2 | H17 | 179.0° | 180.0° |