475
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.43Å | |
N2 | C9 | sing | 1.39Å | 1.35Å | |
N2 | C8 | sing | 1.35Å | 1.34Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C5 | C4 | sing | 1.53Å | 1.55Å | |
C5 | O5 | sing | 1.43Å | 1.45Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
O6 | C6 | sing | 1.43Å | 1.44Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
N3 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
C8 | O8 | doub | 1.21Å | 1.23Å | |
C8 | C7 | sing | 1.49Å | 1.53Å | |
C7 | O7 | doub | 1.21Å | 1.23Å | |
C7 | N1 | sing | 1.35Å | 1.33Å | |
N1 | C1 | sing | 1.46Å | 1.47Å | |
C1 | O5 | sing | 1.43Å | 1.45Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C2 | C1 | 110.0° | 109.1° |
C3 | C2 | O2 | 110.3° | 109.5° |
C2 | C3 | C4 | 111.5° | 109.0° |
C2 | C3 | O3 | 109.2° | 109.6° |
C3 | C2 | H2 | 108.8° | 109.5° |
C2 | C3 | H3 | 108.5° | 109.6° |
C1 | C2 | O2 | 110.0° | 109.5° |
C2 | C1 | N1 | 109.5° | 109.5° |
C2 | C1 | O5 | 111.0° | 109.4° |
C1 | C2 | H2 | 109.0° | 109.5° |
C2 | C1 | H1 | 108.1° | 109.5° |
O2 | C2 | H2 | 108.8° | 109.6° |
C2 | O2 | HO2 | 109.5° | 114.1° |
C9 | N2 | C8 | 125.5° | 120.0° |
N2 | C9 | C10 | 122.2° | 119.7° |
N2 | C9 | N3 | 118.3° | 119.7° |
C9 | N2 | HN2 | 117.3° | 120.0° |
N2 | C8 | O8 | 124.5° | 120.0° |
N2 | C8 | C7 | 118.5° | 120.0° |
C8 | N2 | HN2 | 117.3° | 120.0° |
C4 | C3 | O3 | 110.2° | 109.5° |
C3 | C4 | C5 | 111.5° | 109.1° |
C3 | C4 | O4 | 109.6° | 109.5° |
C4 | C3 | H3 | 107.5° | 109.5° |
C3 | C4 | H4 | 108.1° | 109.6° |
O3 | C3 | H3 | 109.8° | 109.7° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C4 | C5 | O5 | 110.4° | 109.4° |
C4 | C5 | C6 | 113.3° | 109.5° |
C5 | C4 | O4 | 110.0° | 109.5° |
C4 | C5 | H5 | 105.6° | 109.5° |
C5 | C4 | H4 | 107.8° | 109.5° |
O5 | C5 | C6 | 107.5° | 109.5° |
C5 | O5 | C1 | 111.4° | 114.1° |
O5 | C5 | H5 | 111.6° | 109.5° |
C5 | C6 | O6 | 110.2° | 109.5° |
C6 | C5 | H5 | 108.5° | 109.5° |
C5 | C6 | H61 | 109.2° | 109.5° |
C5 | C6 | H62 | 109.1° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
O6 | C6 | H61 | 109.2° | 109.5° |
O6 | C6 | H62 | 109.1° | 109.5° |
O4 | C4 | H4 | 109.7° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C11 | C10 | C9 | 119.7° | 119.1° |
C10 | C11 | C12 | 118.6° | 118.5° |
C11 | C10 | H10 | 120.1° | 120.4° |
C10 | C11 | H11 | 120.6° | 120.8° |
C10 | C9 | N3 | 119.5° | 120.6° |
C9 | C10 | H10 | 120.2° | 120.5° |
C11 | C12 | C13 | 119.5° | 119.3° |
C12 | C11 | H11 | 120.7° | 120.7° |
C11 | C12 | H12 | 120.2° | 120.3° |
C12 | C13 | N3 | 120.5° | 120.8° |
C13 | C12 | H12 | 120.3° | 120.3° |
C12 | C13 | H13 | 119.7° | 119.6° |
C13 | N3 | C9 | 122.2° | 121.7° |
N3 | C13 | H13 | 119.7° | 119.6° |
O8 | C8 | C7 | 117.0° | 120.0° |
C8 | C7 | O7 | 119.8° | 120.0° |
C8 | C7 | N1 | 116.9° | 120.0° |
O7 | C7 | N1 | 123.3° | 120.0° |
C7 | N1 | C1 | 120.9° | 120.0° |
C7 | N1 | HN1 | 119.5° | 120.0° |
N1 | C1 | O5 | 108.4° | 109.4° |
C1 | N1 | HN1 | 119.5° | 120.0° |
N1 | C1 | H1 | 110.7° | 109.5° |
O5 | C1 | H1 | 109.2° | 109.5° |
H61 | C6 | H62 | 110.0° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C2 | C1 | O2 | 121.6° | 119.9° |
C3 | C2 | C1 | H2 | 119.2° | 119.9° |
C3 | C2 | O2 | H2 | 119.2° | 120.2° |
C2 | C3 | C4 | O3 | 121.5° | 119.9° |
C2 | C3 | C4 | H3 | 118.8° | 119.9° |
C2 | C3 | O3 | H3 | 118.9° | 120.3° |
C2 | C3 | C4 | C5 | 48.9° | 57.0° |
C2 | C3 | C4 | O4 | 170.9° | 176.9° |
C3 | C2 | C1 | N1 | 176.8° | 177.6° |
C3 | C2 | C1 | O5 | 57.2° | 57.6° |
C2 | C3 | C4 | H4 | 69.5° | 62.9° |
C3 | C2 | C1 | H1 | 62.5° | 62.3° |
C2 | C3 | O3 | HO3 | 154.0° | 60.0° |
C3 | C2 | O2 | HO2 | 130.8° | 180.0° |
C1 | C2 | O2 | H2 | 119.4° | 120.2° |
C1 | C2 | C3 | C4 | 50.1° | 57.0° |
C1 | C2 | C3 | O3 | 172.1° | 176.8° |
C2 | C1 | O5 | C5 | 63.8° | 61.2° |
C2 | C1 | N1 | C7 | 139.1° | 145.0° |
C2 | C1 | N1 | O5 | 121.2° | 119.9° |
C2 | C1 | N1 | H1 | 119.0° | 120.1° |
C2 | C1 | O5 | H1 | 119.0° | 120.0° |
C1 | C2 | C3 | H3 | 68.1° | 62.8° |
C2 | C1 | N1 | HN1 | 40.9° | 34.9° |
C1 | C2 | O2 | HO2 | 9.4° | 60.3° |
O2 | C2 | C3 | C4 | 171.5° | 176.9° |
O2 | C2 | C3 | O3 | 66.5° | 63.3° |
O2 | C2 | C1 | N1 | 61.6° | 62.5° |
O2 | C2 | C1 | O5 | 178.8° | 177.5° |
O2 | C2 | C3 | H3 | 53.3° | 57.1° |
O2 | C2 | C1 | H1 | 59.1° | 57.6° |
C9 | N2 | C8 | HN2 | 180.0° | 180.0° |
N2 | C9 | C10 | C11 | 179.6° | 180.0° |
N2 | C9 | C10 | N3 | 179.5° | 180.0° |
N2 | C9 | N3 | C13 | 179.7° | 180.0° |
C9 | N2 | C8 | O8 | 0.7° | 5.1° |
C9 | N2 | C8 | C7 | 179.7° | 174.9° |
N2 | C9 | C10 | H10 | 0.5° | 0.3° |
C8 | N2 | C9 | C10 | 15.3° | 174.9° |
C8 | N2 | C9 | N3 | 165.2° | 5.1° |
N2 | C8 | O8 | C7 | 179.7° | 180.0° |
N2 | C8 | C7 | O7 | 0.1° | 0.0° |
N2 | C8 | C7 | N1 | 180.0° | 180.0° |
C4 | C3 | O3 | H3 | 118.2° | 120.2° |
C3 | C4 | C5 | O4 | 121.9° | 119.8° |
C3 | C4 | C5 | H4 | 118.6° | 119.9° |
C3 | C4 | C5 | O5 | 53.6° | 57.6° |
C3 | C4 | C5 | C6 | 174.2° | 177.6° |
C3 | C4 | O4 | H4 | 118.6° | 120.2° |
C4 | C3 | C2 | H2 | 69.3° | 62.9° |
C3 | C4 | C5 | H5 | 67.1° | 62.4° |
C3 | C4 | O4 | HO4 | 108.7° | 60.1° |
C4 | C3 | O3 | HO3 | 83.1° | 179.5° |
O3 | C3 | C4 | C5 | 170.4° | 176.9° |
O3 | C3 | C4 | O4 | 67.6° | 63.3° |
O3 | C3 | C2 | H2 | 52.8° | 57.0° |
O3 | C3 | C4 | H4 | 52.0° | 56.9° |
C4 | C5 | O5 | C6 | 124.0° | 119.9° |
C4 | C5 | O5 | H5 | 117.1° | 120.0° |
C4 | C5 | C6 | H5 | 117.0° | 120.0° |
C4 | C5 | C6 | O6 | 52.1° | 175.0° |
C5 | C4 | O4 | H4 | 118.4° | 120.2° |
C4 | C5 | O5 | C1 | 61.2° | 61.2° |
C5 | C4 | C3 | H3 | 70.0° | 62.9° |
C4 | C5 | C6 | H61 | 172.1° | 55.0° |
C4 | C5 | C6 | H62 | 67.6° | 65.0° |
C5 | C4 | O4 | HO4 | 14.3° | 179.7° |
O5 | C5 | C6 | H5 | 120.8° | 120.1° |
O5 | C5 | C6 | O6 | 70.1° | 65.1° |
O5 | C5 | C4 | O4 | 175.5° | 177.5° |
C5 | O5 | C1 | N1 | 175.9° | 178.9° |
O5 | C5 | C4 | H4 | 64.9° | 62.3° |
C5 | O5 | C1 | H1 | 55.2° | 58.8° |
O5 | C5 | C6 | H61 | 49.9° | 174.9° |
O5 | C5 | C6 | H62 | 170.2° | 55.0° |
C5 | C6 | O6 | H61 | 120.0° | 120.0° |
C5 | C6 | O6 | H62 | 119.7° | 120.0° |
C6 | C5 | C4 | O4 | 63.9° | 62.6° |
C6 | C5 | O5 | C1 | 174.8° | 178.9° |
C5 | C6 | O6 | HO6 | 77.0° | 180.0° |
C6 | C5 | C4 | H4 | 55.7° | 57.6° |
C5 | C6 | H61 | H62 | 119.7° | 120.0° |
O6 | C6 | C5 | H5 | 169.0° | 55.0° |
O6 | C6 | H61 | H62 | 119.7° | 120.0° |
O4 | C4 | C3 | H3 | 52.1° | 57.0° |
O4 | C4 | C5 | H5 | 54.8° | 57.4° |
C11 | C10 | C9 | H10 | 180.0° | 179.7° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.4° | 0.0° |
C11 | C10 | C9 | N3 | 0.0° | 0.0° |
C10 | C11 | C12 | H12 | 179.6° | 179.9° |
C9 | C10 | C11 | C12 | 0.2° | 0.0° |
C10 | C9 | N3 | C13 | 0.1° | 0.0° |
C10 | C9 | N2 | HN2 | 164.7° | 5.1° |
C9 | C10 | C11 | H11 | 179.8° | 180.0° |
C11 | C12 | C13 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | N3 | 0.3° | 0.1° |
C12 | C11 | C10 | H10 | 179.8° | 179.7° |
C11 | C12 | C13 | H13 | 179.7° | 180.0° |
C12 | C13 | N3 | H13 | 180.0° | 179.9° |
C12 | C13 | N3 | C9 | 0.1° | 0.0° |
C13 | C12 | C11 | H11 | 179.6° | 180.0° |
N3 | C13 | C12 | H12 | 179.7° | 179.9° |
N3 | C9 | N2 | HN2 | 14.8° | 174.9° |
N3 | C9 | C10 | H10 | 180.0° | 179.7° |
C9 | N3 | C13 | H13 | 180.0° | 179.9° |
O8 | C8 | C7 | O7 | 179.7° | 180.0° |
O8 | C8 | C7 | N1 | 0.3° | 0.0° |
O8 | C8 | N2 | HN2 | 179.3° | 174.9° |
C8 | C7 | O7 | N1 | 179.9° | 179.9° |
C8 | C7 | N1 | C1 | 179.8° | 180.0° |
C7 | C8 | N2 | HN2 | 0.3° | 5.1° |
C8 | C7 | N1 | HN1 | 0.2° | 0.1° |
O7 | C7 | N1 | C1 | 0.3° | 0.1° |
O7 | C7 | N1 | HN1 | 179.7° | 180.0° |
C7 | N1 | C1 | HN1 | 180.0° | 179.9° |
C7 | N1 | C1 | O5 | 99.7° | 95.1° |
C7 | N1 | C1 | H1 | 20.1° | 24.9° |
N1 | C1 | O5 | H1 | 120.7° | 120.0° |
N1 | C1 | C2 | H2 | 57.6° | 57.7° |
O5 | C1 | C2 | H2 | 62.0° | 62.2° |
C1 | O5 | C5 | H5 | 55.9° | 58.9° |
O5 | C1 | N1 | HN1 | 80.4° | 85.0° |
H2 | C2 | C3 | H3 | 172.5° | 177.3° |
H2 | C2 | C1 | H1 | 178.3° | 177.8° |
H2 | C2 | O2 | HO2 | 110.0° | 59.8° |
H3 | C3 | C4 | H4 | 171.7° | 177.2° |
H3 | C3 | O3 | HO3 | 35.1° | 60.3° |
H5 | C5 | C4 | H4 | 174.3° | 177.6° |
H5 | C5 | C6 | H61 | 70.9° | 65.0° |
H5 | C5 | C6 | H62 | 49.3° | 175.0° |
HO6 | O6 | C6 | H61 | 163.0° | 60.0° |
HO6 | O6 | C6 | H62 | 42.6° | 60.0° |
H4 | C4 | O4 | HO4 | 132.6° | 60.1° |
H10 | C10 | C11 | H11 | 0.2° | 0.3° |
H11 | C11 | C12 | H12 | 0.3° | 0.1° |
H12 | C12 | C13 | H13 | 0.3° | 0.1° |
HN1 | N1 | C1 | H1 | 159.9° | 155.0° |