QUG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C10 | sing | 1.51Å | 1.51Å | |
C6 | O1 | sing | 1.43Å | 1.43Å | |
C6 | C7 | sing | 1.55Å | 1.52Å | |
C10 | C9 | doub | 1.31Å | 1.33Å | |
O | C7 | sing | 1.43Å | 1.43Å | |
C9 | C8 | sing | 1.51Å | 1.52Å | |
C7 | C8 | sing | 1.55Å | 1.53Å | |
C8 | N3 | sing | 1.47Å | 1.49Å | |
N3 | C11 | sing | 1.47Å | 1.48Å | |
C11 | C5 | sing | 1.51Å | 1.51Å | |
O2 | C1 | doub | 1.22Å | 1.25Å | |
C5 | C2 | sing | 1.46Å | 1.46Å | Aromatic |
C5 | C4 | doub | 1.34Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.46Å | 1.48Å | |
C1 | N | sing | 1.34Å | 1.34Å | |
C2 | C3 | doub | 1.39Å | 1.47Å | Aromatic |
C4 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
N | C | doub | 1.32Å | 1.35Å | |
C3 | N2 | sing | 1.36Å | 1.34Å | Aromatic |
C3 | N1 | sing | 1.37Å | 1.36Å | |
C | N1 | sing | 1.36Å | 1.37Å | |
C | N4 | sing | 1.37Å | 1.36Å | |
O | H1 | sing | 0.97Å | 0.95Å | |
C10 | H2 | sing | 1.08Å | 1.08Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
N1 | H10 | sing | 0.97Å | 1.00Å | |
N2 | H11 | sing | 0.97Å | 1.00Å | |
N3 | H12 | sing | 1.01Å | 1.00Å | |
N4 | H14 | sing | 0.97Å | 1.00Å | |
N4 | H15 | sing | 0.97Å | 1.00Å | |
O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C6 | O1 | 111.7° | 110.4° |
C10 | C6 | C7 | 105.1° | 104.7° |
C6 | C10 | C9 | 111.8° | 111.1° |
C6 | C10 | H2 | 124.1° | 124.4° |
C10 | C6 | H6 | 110.9° | 110.4° |
O1 | C6 | C7 | 105.9° | 110.4° |
O1 | C6 | H6 | 112.2° | 110.4° |
C6 | O1 | H16 | 109.5° | 114.0° |
C6 | C7 | O | 111.1° | 111.0° |
C6 | C7 | C8 | 106.8° | 101.4° |
C7 | C6 | H6 | 110.7° | 110.4° |
C6 | C7 | H7 | 107.6° | 111.0° |
C10 | C9 | C8 | 111.5° | 111.1° |
C9 | C10 | H2 | 124.1° | 124.5° |
C10 | C9 | H9 | 124.2° | 124.4° |
O | C7 | C8 | 114.7° | 111.1° |
C7 | O | H1 | 109.5° | 114.0° |
O | C7 | H7 | 108.8° | 111.0° |
C9 | C8 | C7 | 104.8° | 104.7° |
C9 | C8 | N3 | 112.7° | 110.4° |
C9 | C8 | H8 | 107.8° | 110.5° |
C8 | C9 | H9 | 124.3° | 124.5° |
C7 | C8 | N3 | 115.4° | 110.3° |
C8 | C7 | H7 | 107.5° | 111.0° |
C7 | C8 | H8 | 107.6° | 110.4° |
C8 | N3 | C11 | 104.0° | 111.0° |
N3 | C8 | H8 | 108.2° | 110.3° |
C8 | N3 | H12 | 110.9° | 111.1° |
N3 | C11 | C5 | 113.2° | 109.5° |
N3 | C11 | H3 | 108.5° | 109.5° |
N3 | C11 | H4 | 108.6° | 109.5° |
C11 | N3 | H12 | 110.8° | 111.0° |
C11 | C5 | C2 | 127.7° | 126.7° |
C11 | C5 | C4 | 126.8° | 126.7° |
C5 | C11 | H3 | 108.5° | 109.5° |
C5 | C11 | H4 | 108.5° | 109.5° |
O2 | C1 | C2 | 122.1° | 120.8° |
O2 | C1 | N | 121.2° | 120.8° |
C2 | C5 | C4 | 105.4° | 106.5° |
C5 | C2 | C1 | 136.5° | 134.9° |
C5 | C2 | C3 | 105.2° | 106.4° |
C5 | C4 | N2 | 111.0° | 109.4° |
C5 | C4 | H5 | 124.5° | 125.3° |
C2 | C1 | N | 116.7° | 118.4° |
C1 | C2 | C3 | 118.4° | 118.6° |
C1 | N | C | 122.7° | 121.3° |
C2 | C3 | N2 | 107.5° | 107.6° |
C2 | C3 | N1 | 119.0° | 118.3° |
C4 | N2 | C3 | 110.9° | 110.1° |
N2 | C4 | H5 | 124.5° | 125.3° |
C4 | N2 | H11 | 124.6° | 124.9° |
N | C | N1 | 123.9° | 122.8° |
N | C | N4 | 117.8° | 118.6° |
N2 | C3 | N1 | 133.5° | 134.1° |
C3 | N2 | H11 | 124.5° | 124.9° |
C3 | N1 | C | 119.3° | 120.6° |
C3 | N1 | H10 | 120.3° | 119.7° |
N1 | C | N4 | 118.3° | 118.6° |
C | N1 | H10 | 120.3° | 119.7° |
C | N4 | H14 | 120.0° | 120.0° |
C | N4 | H15 | 120.0° | 120.0° |
H3 | C11 | H4 | 109.5° | 109.4° |
H14 | N4 | H15 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C6 | O1 | C7 | 113.9° | 115.3° |
C10 | C6 | O1 | H6 | 125.2° | 122.3° |
C10 | C6 | C7 | H6 | 119.8° | 118.8° |
C6 | C10 | C9 | H2 | 180.0° | 179.8° |
C10 | C6 | C7 | O | 124.0° | 93.4° |
C6 | C10 | C9 | C8 | 0.1° | 0.0° |
C10 | C6 | C7 | C8 | 1.8° | 24.7° |
C10 | C6 | C7 | H7 | 116.9° | 142.7° |
C6 | C10 | C9 | H9 | 179.9° | 179.8° |
C10 | C6 | O1 | H16 | 180.0° | 61.5° |
O1 | C6 | C7 | H6 | 121.8° | 122.3° |
O1 | C6 | C10 | C9 | 113.3° | 102.3° |
O1 | C6 | C7 | O | 117.6° | 147.8° |
O1 | C6 | C7 | C8 | 116.6° | 94.1° |
O1 | C6 | C10 | H2 | 66.7° | 77.9° |
O1 | C6 | C7 | H7 | 1.5° | 23.9° |
C7 | C6 | C10 | C9 | 1.2° | 16.5° |
C6 | C7 | O | C8 | 121.2° | 112.0° |
C6 | C7 | O | H7 | 118.3° | 124.0° |
C6 | C7 | C8 | C9 | 1.7° | 24.7° |
C6 | C7 | C8 | H7 | 115.2° | 118.0° |
C6 | C7 | C8 | N3 | 126.3° | 143.5° |
C6 | C7 | O | H1 | 180.0° | 61.5° |
C7 | C6 | C10 | H2 | 178.8° | 163.3° |
C6 | C7 | C8 | H8 | 112.8° | 94.3° |
C7 | C6 | O1 | H16 | 66.1° | 176.8° |
C10 | C9 | C8 | H9 | 180.0° | 179.8° |
C10 | C9 | C8 | C7 | 1.1° | 16.5° |
C10 | C9 | C8 | N3 | 127.3° | 135.3° |
C9 | C10 | C6 | H6 | 120.8° | 135.3° |
C10 | C9 | C8 | H8 | 113.3° | 102.5° |
O | C7 | C8 | C9 | 121.9° | 93.4° |
O | C7 | C8 | H7 | 121.2° | 124.0° |
O | C7 | C8 | N3 | 2.7° | 25.5° |
O | C7 | C6 | H6 | 4.3° | 25.5° |
O | C7 | C8 | H8 | 123.6° | 147.6° |
C9 | C8 | C7 | N3 | 124.6° | 118.8° |
C9 | C8 | C7 | H8 | 114.5° | 119.0° |
C9 | C8 | N3 | H8 | 119.1° | 122.4° |
C9 | C8 | N3 | C11 | 82.3° | 89.7° |
C8 | C9 | C10 | H2 | 180.0° | 179.8° |
C9 | C8 | C7 | H7 | 117.0° | 142.7° |
C9 | C8 | N3 | H12 | 158.6° | 146.3° |
C7 | C8 | N3 | H8 | 120.6° | 122.3° |
C7 | C8 | N3 | C11 | 157.4° | 155.0° |
C8 | C7 | O | H1 | 58.7° | 173.5° |
C8 | C7 | C6 | H6 | 121.5° | 143.5° |
C7 | C8 | C9 | H9 | 178.9° | 163.3° |
C7 | C8 | N3 | H12 | 38.3° | 31.0° |
C8 | N3 | C11 | H12 | 119.1° | 124.0° |
C8 | N3 | C11 | C5 | 164.9° | 180.0° |
C8 | N3 | C11 | H3 | 74.6° | 60.0° |
C8 | N3 | C11 | H4 | 44.3° | 59.9° |
N3 | C8 | C7 | H7 | 118.5° | 98.5° |
N3 | C8 | C9 | H9 | 52.7° | 44.5° |
N3 | C11 | C5 | H3 | 120.5° | 120.0° |
N3 | C11 | C5 | H4 | 120.6° | 120.0° |
N3 | C11 | C5 | C2 | 41.8° | 80.1° |
N3 | C11 | C5 | C4 | 138.6° | 100.0° |
N3 | C11 | H3 | H4 | 118.3° | 120.0° |
C11 | N3 | C8 | H8 | 36.9° | 32.8° |
C11 | C5 | C2 | C4 | 179.7° | 179.9° |
C11 | C5 | C2 | C1 | 0.8° | 0.1° |
C11 | C5 | C2 | C3 | 179.5° | 180.0° |
C11 | C5 | C4 | N2 | 179.8° | 180.0° |
C5 | C11 | H3 | H4 | 118.3° | 120.0° |
C11 | C5 | C4 | H5 | 0.2° | 0.0° |
C5 | C11 | N3 | H12 | 45.7° | 56.0° |
O2 | C1 | C2 | C5 | 0.7° | 0.2° |
O2 | C1 | C2 | N | 177.9° | 179.9° |
O2 | C1 | C2 | C3 | 179.6° | 180.0° |
O2 | C1 | N | C | 180.0° | 179.9° |
C5 | C2 | C1 | C3 | 179.7° | 179.9° |
C5 | C2 | C1 | N | 178.7° | 180.0° |
C2 | C5 | C4 | N2 | 0.1° | 0.1° |
C5 | C2 | C3 | N2 | 0.4° | 0.1° |
C5 | C2 | C3 | N1 | 179.8° | 179.9° |
C2 | C5 | C11 | H3 | 162.3° | 159.9° |
C2 | C5 | C11 | H4 | 78.8° | 40.0° |
C2 | C5 | C4 | H5 | 179.9° | 180.0° |
C4 | C5 | C2 | C1 | 179.5° | 180.0° |
C4 | C5 | C2 | C3 | 0.2° | 0.1° |
C5 | C4 | N2 | H5 | 180.0° | 180.0° |
C5 | C4 | N2 | C3 | 0.4° | 0.0° |
C4 | C5 | C11 | H3 | 18.1° | 20.0° |
C4 | C5 | C11 | H4 | 100.9° | 139.9° |
C5 | C4 | N2 | H11 | 179.6° | 180.0° |
C2 | C1 | N | C | 2.0° | 0.0° |
C1 | C2 | C3 | N2 | 179.3° | 180.0° |
C1 | C2 | C3 | N1 | 0.5° | 0.0° |
N | C1 | C2 | C3 | 1.7° | 0.1° |
C1 | N | C | N1 | 1.2° | 0.0° |
C1 | N | C | N4 | 178.5° | 180.0° |
C2 | C3 | N2 | C4 | 0.5° | 0.0° |
C2 | C3 | N2 | N1 | 179.8° | 180.0° |
C2 | C3 | N1 | C | 0.4° | 0.0° |
C2 | C3 | N1 | H10 | 179.6° | 180.0° |
C2 | C3 | N2 | H11 | 179.5° | 180.0° |
C4 | N2 | C3 | H11 | 180.0° | 180.0° |
C4 | N2 | C3 | N1 | 179.7° | 180.0° |
N | C | N1 | C3 | 0.2° | 0.1° |
N | C | N1 | N4 | 179.7° | 179.9° |
N | C | N1 | H10 | 179.8° | 180.0° |
N | C | N4 | H14 | 0.0° | 0.0° |
N | C | N4 | H15 | 180.0° | 180.0° |
N2 | C3 | N1 | C | 179.8° | 180.0° |
C3 | N2 | C4 | H5 | 179.6° | 180.0° |
N2 | C3 | N1 | H10 | 0.2° | 0.0° |
C3 | N1 | C | H10 | 180.0° | 179.9° |
C3 | N1 | C | N4 | 179.8° | 180.0° |
N1 | C3 | N2 | H11 | 0.3° | 0.0° |
N1 | C | N4 | H14 | 179.7° | 179.9° |
N1 | C | N4 | H15 | 0.3° | 0.1° |
N4 | C | N1 | H10 | 0.1° | 0.1° |
C | N4 | H14 | H15 | 180.0° | 180.0° |
H1 | O | C7 | H7 | 61.7° | 62.5° |
H2 | C10 | C6 | H6 | 59.2° | 44.4° |
H2 | C10 | C9 | H9 | 0.1° | 0.0° |
H3 | C11 | N3 | H12 | 166.3° | 64.0° |
H4 | C11 | N3 | H12 | 74.8° | 176.0° |
H5 | C4 | N2 | H11 | 0.4° | 0.0° |
H6 | C6 | C7 | H7 | 123.3° | 98.5° |
H6 | C6 | O1 | H16 | 54.8° | 60.9° |
H7 | C7 | C8 | H8 | 2.4° | 23.7° |
H8 | C8 | C9 | H9 | 66.6° | 77.7° |
H8 | C8 | N3 | H12 | 82.2° | 91.2° |