OUB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C9 | doub | 1.21Å | 1.25Å | |
O4 | C9 | sing | 1.34Å | 1.25Å | |
C9 | C8 | sing | 1.51Å | 1.53Å | |
C8 | N4 | sing | 1.47Å | 1.48Å | |
C8 | C7 | sing | 1.53Å | 1.56Å | |
C7 | N2 | sing | 1.47Å | 1.44Å | |
O2 | C2 | doub | 1.22Å | 1.23Å | |
N2 | C2 | sing | 1.35Å | 1.41Å | |
N2 | C4 | sing | 1.40Å | 1.37Å | |
C3 | C4 | doub | 1.34Å | 1.50Å | Aromatic |
C3 | O5 | sing | 1.35Å | 1.44Å | Aromatic |
C2 | N1 | sing | 1.34Å | 1.38Å | |
C4 | C5 | sing | 1.48Å | 1.31Å | Aromatic |
O5 | C6 | sing | 1.34Å | 1.44Å | Aromatic |
N1 | C1 | sing | 1.35Å | 1.38Å | |
C5 | C6 | doub | 1.35Å | 1.49Å | Aromatic |
C5 | C1 | sing | 1.47Å | 1.44Å | |
C1 | O1 | doub | 1.22Å | 1.23Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
N4 | H7 | sing | 1.01Å | 1.00Å | |
N4 | H8 | sing | 1.01Å | 1.00Å | |
O4 | H10 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C9 | O4 | 124.7° | 120.0° |
O3 | C9 | C8 | 118.3° | 120.0° |
O4 | C9 | C8 | 117.0° | 120.0° |
C9 | O4 | H10 | 109.5° | 117.0° |
C9 | C8 | N4 | 110.2° | 109.5° |
C9 | C8 | C7 | 110.9° | 109.4° |
C9 | C8 | H6 | 107.8° | 109.5° |
N4 | C8 | C7 | 112.0° | 109.5° |
N4 | C8 | H6 | 108.4° | 109.5° |
C8 | N4 | H7 | 109.5° | 111.0° |
C8 | N4 | H8 | 109.5° | 111.0° |
C8 | C7 | N2 | 110.1° | 109.5° |
C8 | C7 | H4 | 109.3° | 109.5° |
C8 | C7 | H5 | 109.3° | 109.4° |
C7 | C8 | H6 | 107.4° | 109.5° |
C7 | N2 | C2 | 117.0° | 119.9° |
C7 | N2 | C4 | 124.3° | 119.9° |
N2 | C7 | H4 | 109.3° | 109.5° |
N2 | C7 | H5 | 109.3° | 109.4° |
O2 | C2 | N2 | 120.2° | 118.2° |
O2 | C2 | N1 | 121.9° | 118.1° |
C2 | N2 | C4 | 118.7° | 120.2° |
N2 | C2 | N1 | 117.8° | 123.7° |
N2 | C4 | C3 | 126.3° | 136.3° |
N2 | C4 | C5 | 123.3° | 117.9° |
C4 | C3 | O5 | 103.5° | 108.9° |
C3 | C4 | C5 | 110.4° | 105.9° |
C4 | C3 | H3 | 128.2° | 125.6° |
C3 | O5 | C6 | 111.1° | 111.0° |
O5 | C3 | H3 | 128.3° | 125.5° |
C2 | N1 | C1 | 123.9° | 122.4° |
C2 | N1 | H1 | 118.0° | 118.8° |
C4 | C5 | C6 | 111.2° | 105.9° |
C4 | C5 | C1 | 120.7° | 117.6° |
O5 | C6 | C5 | 103.3° | 108.3° |
O5 | C6 | H2 | 128.4° | 125.8° |
N1 | C1 | C5 | 115.4° | 118.3° |
N1 | C1 | O1 | 118.6° | 120.9° |
C1 | N1 | H1 | 118.1° | 118.8° |
C6 | C5 | C1 | 128.1° | 136.5° |
C5 | C6 | H2 | 128.3° | 125.9° |
C5 | C1 | O1 | 126.0° | 120.9° |
H4 | C7 | H5 | 109.5° | 109.5° |
H7 | N4 | H8 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C9 | O4 | C8 | 178.1° | 180.0° |
O3 | C9 | C8 | N4 | 1.3° | 20.0° |
O3 | C9 | C8 | C7 | 123.4° | 100.0° |
O3 | C9 | C8 | H6 | 119.4° | 140.0° |
O3 | C9 | O4 | H10 | 0.0° | 0.1° |
O4 | C9 | C8 | N4 | 176.9° | 160.0° |
O4 | C9 | C8 | C7 | 58.4° | 80.1° |
O4 | C9 | C8 | H6 | 58.8° | 39.9° |
C9 | C8 | N4 | C7 | 124.0° | 120.0° |
C9 | C8 | N4 | H6 | 117.8° | 120.0° |
C9 | C8 | C7 | H6 | 117.5° | 120.0° |
C9 | C8 | C7 | N2 | 164.3° | 175.0° |
C9 | C8 | C7 | H4 | 75.6° | 55.0° |
C9 | C8 | C7 | H5 | 44.2° | 65.0° |
C9 | C8 | N4 | H7 | 180.0° | 60.0° |
C9 | C8 | N4 | H8 | 60.0° | 176.1° |
C8 | C9 | O4 | H10 | 178.1° | 180.0° |
N4 | C8 | C7 | H6 | 118.9° | 120.0° |
N4 | C8 | C7 | N2 | 72.1° | 55.1° |
N4 | C8 | C7 | H4 | 48.0° | 65.0° |
N4 | C8 | C7 | H5 | 167.9° | 175.0° |
C8 | N4 | H7 | H8 | 120.0° | 123.9° |
C8 | C7 | N2 | H4 | 120.1° | 120.1° |
C8 | C7 | N2 | H5 | 120.1° | 119.9° |
C8 | C7 | N2 | C2 | 70.7° | 90.0° |
C8 | C7 | N2 | C4 | 109.3° | 90.0° |
C8 | C7 | H4 | H5 | 119.7° | 120.0° |
C7 | C8 | N4 | H7 | 56.1° | 59.9° |
C7 | C8 | N4 | H8 | 176.0° | 64.0° |
C7 | N2 | C2 | O2 | 2.2° | 0.3° |
C7 | N2 | C2 | C4 | 180.0° | 180.0° |
C7 | N2 | C4 | C3 | 1.3° | 0.0° |
C7 | N2 | C2 | N1 | 177.6° | 179.9° |
C7 | N2 | C4 | C5 | 179.6° | 179.9° |
N2 | C7 | H4 | H5 | 119.7° | 120.0° |
N2 | C7 | C8 | H6 | 46.8° | 65.0° |
O2 | C2 | N2 | N1 | 179.8° | 179.8° |
O2 | C2 | N2 | C4 | 177.8° | 179.7° |
O2 | C2 | N1 | C1 | 177.2° | 179.7° |
O2 | C2 | N1 | H1 | 2.8° | 0.2° |
C2 | N2 | C4 | C3 | 178.7° | 180.0° |
C2 | N2 | C4 | C5 | 0.4° | 0.1° |
N2 | C2 | N1 | C1 | 3.0° | 0.0° |
N2 | C2 | N1 | H1 | 177.0° | 180.0° |
C2 | N2 | C7 | H4 | 169.2° | 30.0° |
C2 | N2 | C7 | H5 | 49.4° | 150.0° |
N2 | C4 | C3 | C5 | 178.5° | 179.9° |
N2 | C4 | C3 | O5 | 174.9° | 179.9° |
C4 | N2 | C2 | N1 | 2.4° | 0.1° |
N2 | C4 | C5 | C6 | 179.5° | 180.0° |
N2 | C4 | C5 | C1 | 1.2° | 0.0° |
N2 | C4 | C3 | H3 | 5.1° | 0.1° |
C4 | N2 | C7 | H4 | 10.8° | 150.0° |
C4 | N2 | C7 | H5 | 130.6° | 30.0° |
C4 | C3 | O5 | H3 | 180.0° | 180.0° |
C4 | C3 | O5 | C6 | 6.9° | 0.0° |
C3 | C4 | C5 | C6 | 1.0° | 0.0° |
C3 | C4 | C5 | C1 | 177.4° | 180.0° |
O5 | C3 | C4 | C5 | 3.5° | 0.0° |
C3 | O5 | C6 | C5 | 7.4° | 0.0° |
C3 | O5 | C6 | H2 | 172.6° | 179.9° |
C2 | N1 | C1 | H1 | 180.0° | 180.0° |
C2 | N1 | C1 | C5 | 1.5° | 0.0° |
C2 | N1 | C1 | O1 | 178.9° | 180.0° |
C4 | C5 | C6 | O5 | 5.1° | 0.0° |
C4 | C5 | C1 | N1 | 0.6° | 0.0° |
C4 | C5 | C6 | C1 | 178.2° | 180.0° |
C4 | C5 | C1 | O1 | 179.0° | 180.0° |
C4 | C5 | C6 | H2 | 174.9° | 179.9° |
C5 | C4 | C3 | H3 | 176.4° | 180.0° |
O5 | C6 | C5 | H2 | 180.0° | 179.9° |
O5 | C6 | C5 | C1 | 173.1° | 180.0° |
C6 | O5 | C3 | H3 | 173.1° | 180.0° |
N1 | C1 | C5 | C6 | 178.7° | 180.0° |
N1 | C1 | C5 | O1 | 179.6° | 180.0° |
C6 | C5 | C1 | O1 | 0.9° | 0.0° |
C5 | C1 | N1 | H1 | 178.5° | 180.0° |
C1 | C5 | C6 | H2 | 6.9° | 0.1° |
O1 | C1 | N1 | H1 | 1.2° | 0.0° |
H4 | C7 | C8 | H6 | 166.9° | 175.0° |
H5 | C7 | C8 | H6 | 73.3° | 55.0° |
H6 | C8 | N4 | H7 | 62.2° | 180.0° |
H6 | C8 | N4 | H8 | 57.7° | 56.1° |