U6Z
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
C6 | C7 | doub | 1.40Å | 1.33Å | Aromatic |
O2 | N3 | sing | 1.32Å | 1.33Å | |
C5 | C4 | doub | 1.48Å | 1.35Å | Aromatic |
C7 | N3 | sing | 1.49Å | 1.33Å | |
C7 | O4 | sing | 1.34Å | 1.40Å | Aromatic |
N3 | O3 | doub | 1.32Å | 1.27Å | |
C4 | O4 | sing | 1.35Å | 1.41Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.36Å | |
C3 | N2 | doub | 1.34Å | 1.39Å | |
N2 | N1 | sing | 1.29Å | 1.24Å | |
C2 | N1 | sing | 1.47Å | 1.66Å | |
C2 | C1 | sing | 1.52Å | 1.46Å | |
N1 | C8 | sing | 1.34Å | 1.33Å | |
C1 | O1 | doub | 1.21Å | 1.23Å | |
C1 | N4 | sing | 1.35Å | 1.37Å | |
C8 | N4 | sing | 1.34Å | 1.33Å | |
C8 | O5 | doub | 1.21Å | 1.23Å | |
N4 | H1 | sing | 0.97Å | 1.00Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H5 | sing | 1.08Å | 1.08Å | |
C5 | H6 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | C6 | C7 | 106.5° | 107.7° |
C6 | C5 | C4 | 111.1° | 105.9° |
C5 | C6 | H5 | 126.7° | 126.2° |
C6 | C5 | H6 | 124.5° | 127.0° |
C6 | C7 | N3 | 131.7° | 125.0° |
C6 | C7 | O4 | 110.2° | 110.1° |
C7 | C6 | H5 | 126.7° | 126.1° |
O2 | N3 | C7 | 120.2° | 120.0° |
O2 | N3 | O3 | 124.7° | 120.0° |
C5 | C4 | O4 | 106.4° | 106.8° |
C5 | C4 | C3 | 134.9° | 126.6° |
C4 | C5 | H6 | 124.5° | 127.1° |
N3 | C7 | O4 | 118.1° | 124.9° |
C7 | N3 | O3 | 114.9° | 119.9° |
C7 | O4 | C4 | 105.8° | 109.5° |
O4 | C4 | C3 | 118.7° | 126.6° |
C4 | C3 | N2 | 118.9° | 120.0° |
C4 | C3 | H4 | 120.5° | 120.0° |
C3 | N2 | N1 | 120.3° | 120.0° |
N2 | C3 | H4 | 120.6° | 120.0° |
N2 | N1 | C2 | 123.1° | 126.7° |
N2 | N1 | C8 | 127.2° | 126.7° |
N1 | C2 | C1 | 96.7° | 103.6° |
C2 | N1 | C8 | 109.7° | 106.6° |
N1 | C2 | H2 | 112.6° | 110.6° |
N1 | C2 | H3 | 112.6° | 110.6° |
C2 | C1 | O1 | 129.0° | 127.1° |
C2 | C1 | N4 | 109.9° | 105.7° |
C1 | C2 | H2 | 112.6° | 110.9° |
C1 | C2 | H3 | 112.6° | 110.3° |
N1 | C8 | N4 | 107.9° | 112.5° |
N1 | C8 | O5 | 123.6° | 123.8° |
O1 | C1 | N4 | 120.8° | 127.2° |
C1 | N4 | C8 | 115.7° | 111.7° |
C1 | N4 | H1 | 122.2° | 124.2° |
N4 | C8 | O5 | 128.1° | 123.8° |
C8 | N4 | H1 | 122.2° | 124.2° |
H2 | C2 | H3 | 109.4° | 110.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C5 | C6 | C7 | H5 | 180.0° | 179.7° |
C6 | C5 | C4 | H6 | 180.0° | 179.6° |
C5 | C6 | C7 | N3 | 179.5° | 179.8° |
C5 | C6 | C7 | O4 | 0.1° | 0.3° |
C6 | C5 | C4 | O4 | 1.6° | 0.4° |
C6 | C5 | C4 | C3 | 178.5° | 179.9° |
C6 | C7 | N3 | O2 | 6.6° | 180.0° |
C7 | C6 | C5 | C4 | 1.0° | 0.4° |
C6 | C7 | N3 | O4 | 179.4° | 180.0° |
C6 | C7 | N3 | O3 | 178.7° | 0.0° |
C6 | C7 | O4 | C4 | 1.0° | 0.0° |
C7 | C6 | C5 | H6 | 179.0° | 180.0° |
O2 | N3 | C7 | O3 | 174.7° | 180.0° |
O2 | N3 | C7 | O4 | 172.8° | 0.0° |
C5 | C4 | O4 | C7 | 1.6° | 0.2° |
C5 | C4 | O4 | C3 | 179.9° | 179.7° |
C5 | C4 | C3 | N2 | 163.0° | 179.7° |
C5 | C4 | C3 | H4 | 17.0° | 0.3° |
C4 | C5 | C6 | H5 | 179.0° | 180.0° |
N3 | C7 | O4 | C4 | 179.5° | 180.0° |
N3 | C7 | C6 | H5 | 0.5° | 0.1° |
O4 | C7 | N3 | O3 | 1.9° | 180.0° |
C7 | O4 | C4 | C3 | 178.5° | 179.9° |
O4 | C7 | C6 | H5 | 179.9° | 179.9° |
O4 | C4 | C3 | N2 | 16.9° | 0.0° |
O4 | C4 | C3 | H4 | 163.1° | 179.9° |
O4 | C4 | C5 | H6 | 178.3° | 180.0° |
C4 | C3 | N2 | H4 | 180.0° | 180.0° |
C4 | C3 | N2 | N1 | 179.3° | 174.9° |
C3 | C4 | C5 | H6 | 1.6° | 0.3° |
C3 | N2 | N1 | C2 | 0.6° | 5.1° |
C3 | N2 | N1 | C8 | 178.2° | 174.5° |
N2 | N1 | C2 | C8 | 178.0° | 179.7° |
N2 | N1 | C2 | C1 | 178.8° | 180.0° |
N2 | N1 | C8 | N4 | 179.4° | 179.9° |
N2 | N1 | C8 | O5 | 5.8° | 0.1° |
N2 | N1 | C2 | H2 | 63.3° | 61.2° |
N2 | N1 | C2 | H3 | 61.0° | 61.8° |
N1 | N2 | C3 | H4 | 0.7° | 5.0° |
N1 | C2 | C1 | H2 | 117.9° | 118.6° |
N1 | C2 | C1 | H3 | 117.8° | 118.4° |
N1 | C2 | C1 | O1 | 176.9° | 179.7° |
N1 | C2 | C1 | N4 | 2.5° | 0.2° |
C2 | N1 | C8 | N4 | 2.7° | 0.3° |
C2 | N1 | C8 | O5 | 176.3° | 179.8° |
N1 | C2 | H2 | H3 | 126.0° | 122.9° |
C1 | C2 | N1 | C8 | 3.2° | 0.3° |
C2 | C1 | O1 | N4 | 173.9° | 179.9° |
C2 | C1 | N4 | C8 | 1.3° | 0.0° |
C2 | C1 | N4 | H1 | 178.7° | 180.0° |
C1 | C2 | H2 | H3 | 126.0° | 122.8° |
N1 | C8 | N4 | C1 | 1.1° | 0.2° |
N1 | C8 | N4 | O5 | 173.2° | 179.8° |
N1 | C8 | N4 | H1 | 178.9° | 179.8° |
C8 | N1 | C2 | H2 | 114.6° | 118.5° |
C8 | N1 | C2 | H3 | 121.1° | 118.5° |
O1 | C1 | N4 | C8 | 176.3° | 179.9° |
O1 | C1 | N4 | H1 | 3.7° | 0.1° |
O1 | C1 | C2 | H2 | 59.1° | 61.6° |
O1 | C1 | C2 | H3 | 65.2° | 61.4° |
C1 | N4 | C8 | H1 | 180.0° | 180.0° |
C1 | N4 | C8 | O5 | 174.3° | 179.9° |
N4 | C1 | C2 | H2 | 115.4° | 118.4° |
N4 | C1 | C2 | H3 | 120.3° | 118.6° |
O5 | C8 | N4 | H1 | 5.7° | 0.1° |
H5 | C6 | C5 | H6 | 1.0° | 0.3° |