DQQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C1 | sing | 1.47Å | 1.48Å | |
N1 | C4 | sing | 1.48Å | 1.47Å | |
N1 | HN1 | sing | 1.01Å | 1.00Å | |
C1 | C2 | sing | 1.54Å | 1.52Å | |
C1 | C5 | sing | 1.53Å | 1.51Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.55Å | 1.50Å | |
C2 | O1 | sing | 1.43Å | 1.41Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.55Å | 1.52Å | |
C3 | O2 | sing | 1.43Å | 1.42Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | C6 | sing | 1.53Å | 1.50Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | O3 | sing | 1.43Å | 1.42Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
C6 | O4 | sing | 1.43Å | 1.41Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | N1 | C4 | 106.9° | 108.6° |
C1 | N1 | HN1 | 110.3° | 106.7° |
N1 | C1 | C2 | 105.0° | 107.4° |
N1 | C1 | C5 | 112.7° | 109.9° |
N1 | C1 | H1 | 111.3° | 109.9° |
C4 | N1 | HN1 | 110.4° | 106.7° |
N1 | C4 | C3 | 101.7° | 104.8° |
N1 | C4 | C6 | 109.6° | 110.4° |
N1 | C4 | H4 | 116.0° | 110.3° |
C2 | C1 | C5 | 112.3° | 109.9° |
C2 | C1 | H1 | 111.8° | 109.9° |
C1 | C2 | C3 | 100.7° | 102.9° |
C1 | C2 | O1 | 111.5° | 111.1° |
C1 | C2 | H2 | 114.3° | 110.6° |
C5 | C1 | H1 | 104.0° | 109.9° |
C1 | C5 | O3 | 112.2° | 109.4° |
C1 | C5 | H51 | 108.0° | 109.4° |
C1 | C5 | H52 | 108.5° | 109.4° |
C3 | C2 | O1 | 110.9° | 110.7° |
C3 | C2 | H2 | 114.9° | 110.7° |
C2 | C3 | C4 | 99.5° | 101.8° |
C2 | C3 | O2 | 112.4° | 111.0° |
C2 | C3 | H3 | 115.1° | 110.9° |
O1 | C2 | H2 | 104.7° | 110.6° |
C2 | O1 | HO1 | 109.5° | 106.8° |
C4 | C3 | O2 | 112.5° | 111.0° |
C4 | C3 | H3 | 115.1° | 111.0° |
C3 | C4 | C6 | 113.9° | 110.5° |
C3 | C4 | H4 | 111.8° | 110.4° |
O2 | C3 | H3 | 102.7° | 110.9° |
C3 | O2 | HO2 | 109.5° | 106.8° |
C6 | C4 | H4 | 104.2° | 110.3° |
C4 | C6 | O4 | 109.7° | 109.5° |
C4 | C6 | H61 | 109.3° | 109.4° |
C4 | C6 | H62 | 109.4° | 109.5° |
O3 | C5 | H51 | 108.0° | 109.5° |
O3 | C5 | H52 | 108.6° | 109.5° |
C5 | O3 | HO3 | 109.5° | 106.8° |
H51 | C5 | H52 | 111.6° | 109.5° |
O4 | C6 | H61 | 109.3° | 109.5° |
O4 | C6 | H62 | 109.4° | 109.5° |
C6 | O4 | HO4 | 109.5° | 106.8° |
H61 | C6 | H62 | 109.7° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | N1 | C4 | HN1 | 120.0° | 114.7° |
N1 | C1 | C2 | C5 | 122.8° | 119.5° |
N1 | C1 | C2 | H1 | 120.8° | 119.5° |
N1 | C1 | C5 | H1 | 120.6° | 121.0° |
N1 | C1 | C2 | C3 | 31.0° | 22.1° |
N1 | C1 | C2 | O1 | 148.8° | 140.6° |
N1 | C1 | C2 | H2 | 92.8° | 96.1° |
C1 | N1 | C4 | C3 | 29.0° | 24.1° |
C1 | N1 | C4 | C6 | 149.8° | 143.0° |
C1 | N1 | C4 | H4 | 92.5° | 94.8° |
N1 | C1 | C5 | O3 | 60.3° | 66.7° |
N1 | C1 | C5 | H51 | 58.6° | 53.3° |
N1 | C1 | C5 | H52 | 179.7° | 173.3° |
C4 | N1 | C1 | C2 | 1.0° | 1.1° |
C4 | N1 | C1 | C5 | 123.5° | 118.4° |
C4 | N1 | C1 | H1 | 120.2° | 120.5° |
N1 | C4 | C3 | C2 | 48.1° | 37.0° |
N1 | C4 | C3 | C6 | 117.8° | 118.9° |
N1 | C4 | C3 | H4 | 124.4° | 118.8° |
N1 | C4 | C3 | O2 | 167.3° | 155.2° |
N1 | C4 | C3 | H3 | 75.5° | 81.0° |
N1 | C4 | C6 | H4 | 124.7° | 122.2° |
N1 | C4 | C6 | O4 | 66.5° | 66.4° |
N1 | C4 | C6 | H61 | 53.3° | 173.6° |
N1 | C4 | C6 | H62 | 173.5° | 53.6° |
HN1 | N1 | C1 | C2 | 119.0° | 115.8° |
HN1 | N1 | C1 | C5 | 3.5° | 3.7° |
HN1 | N1 | C1 | H1 | 119.8° | 124.8° |
HN1 | N1 | C4 | C3 | 149.0° | 138.8° |
HN1 | N1 | C4 | C6 | 90.2° | 102.3° |
HN1 | N1 | C4 | H4 | 27.5° | 19.9° |
C2 | C1 | C5 | H1 | 121.0° | 121.0° |
C1 | C2 | C3 | O1 | 118.2° | 118.8° |
C1 | C2 | C3 | H2 | 123.4° | 118.2° |
C1 | C2 | O1 | H2 | 124.1° | 123.3° |
C1 | C2 | C3 | C4 | 48.1° | 35.5° |
C1 | C2 | C3 | O2 | 167.3° | 153.6° |
C1 | C2 | C3 | H3 | 75.5° | 82.6° |
C2 | C1 | C5 | O3 | 178.6° | 175.3° |
C2 | C1 | C5 | H51 | 59.8° | 64.7° |
C2 | C1 | C5 | H52 | 61.4° | 55.3° |
C1 | C2 | O1 | HO1 | 26.9° | 175.2° |
C5 | C1 | C2 | C3 | 153.8° | 141.6° |
C5 | C1 | C2 | O1 | 88.5° | 99.9° |
C5 | C1 | C2 | H2 | 30.0° | 23.4° |
C1 | C5 | O3 | H51 | 118.9° | 119.9° |
C1 | C5 | O3 | H52 | 120.0° | 120.0° |
C1 | C5 | H51 | H52 | 119.2° | 120.0° |
C1 | C5 | O3 | HO3 | 69.0° | 180.0° |
H1 | C1 | C2 | C3 | 89.8° | 97.4° |
H1 | C1 | C2 | O1 | 27.9° | 21.1° |
H1 | C1 | C2 | H2 | 146.4° | 144.4° |
H1 | C1 | C5 | O3 | 60.4° | 54.3° |
H1 | C1 | C5 | H51 | 179.2° | 174.3° |
H1 | C1 | C5 | H52 | 59.6° | 65.7° |
C3 | C2 | O1 | H2 | 124.4° | 123.1° |
C2 | C3 | C4 | O2 | 119.2° | 118.2° |
C2 | C3 | C4 | H3 | 123.6° | 118.0° |
C2 | C3 | O2 | H3 | 124.3° | 123.7° |
C2 | C3 | C4 | C6 | 165.9° | 155.8° |
C2 | C3 | C4 | H4 | 76.2° | 81.8° |
C3 | C2 | O1 | HO1 | 138.3° | 61.5° |
C2 | C3 | O2 | HO2 | 53.9° | 67.6° |
O1 | C2 | C3 | C4 | 166.3° | 154.2° |
O1 | C2 | C3 | O2 | 74.5° | 87.6° |
O1 | C2 | C3 | H3 | 42.7° | 36.1° |
H2 | C2 | C3 | C4 | 75.3° | 82.7° |
H2 | C2 | C3 | O2 | 44.0° | 35.4° |
H2 | C2 | C3 | H3 | 161.1° | 159.2° |
H2 | C2 | O1 | HO1 | 97.2° | 61.6° |
C4 | C3 | O2 | H3 | 124.3° | 123.8° |
C3 | C4 | C6 | H4 | 122.1° | 122.4° |
C3 | C4 | C6 | O4 | 179.7° | 178.2° |
C3 | C4 | C6 | H61 | 59.8° | 58.1° |
C3 | C4 | C6 | H62 | 60.4° | 61.8° |
C4 | C3 | O2 | HO2 | 165.3° | 180.0° |
O2 | C3 | C4 | C6 | 74.9° | 86.0° |
O2 | C3 | C4 | H4 | 43.0° | 36.4° |
H3 | C3 | C4 | C6 | 42.3° | 37.8° |
H3 | C3 | C4 | H4 | 160.2° | 160.1° |
H3 | C3 | O2 | HO2 | 70.4° | 56.2° |
C4 | C6 | O4 | H61 | 119.9° | 120.0° |
C4 | C6 | O4 | H62 | 120.0° | 120.0° |
C4 | C6 | H61 | H62 | 119.9° | 119.9° |
C4 | C6 | O4 | HO4 | 130.3° | 180.0° |
H4 | C4 | C6 | O4 | 58.2° | 55.8° |
H4 | C4 | C6 | H61 | 178.1° | 64.2° |
H4 | C4 | C6 | H62 | 61.8° | 175.8° |
O3 | C5 | H51 | H52 | 119.3° | 120.1° |
H51 | C5 | O3 | HO3 | 49.9° | 60.0° |
H52 | C5 | O3 | HO3 | 171.1° | 60.0° |
O4 | C6 | H61 | H62 | 119.9° | 120.0° |
H61 | C6 | O4 | HO4 | 109.8° | 60.0° |
H62 | C6 | O4 | HO4 | 10.3° | 60.0° |