DKZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C1 | O5 | sing | 1.43Å | 1.47Å | |
C1 | N1 | sing | 1.47Å | 1.48Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C7 | N1 | sing | 1.36Å | 1.41Å | |
N1 | C10 | sing | 1.35Å | 1.40Å | |
C3 | C2 | sing | 1.53Å | 1.55Å | |
O2 | C2 | sing | 1.43Å | 1.45Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C10 | N2 | sing | 1.33Å | 1.35Å | |
C9 | N2 | doub | 1.33Å | 1.35Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
F3 | C3 | sing | 1.40Å | 1.38Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C9 | N3 | sing | 1.38Å | 1.33Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
N3 | HN3A | sing | 0.97Å | 1.00Å | |
O4 | C4 | sing | 1.43Å | 1.42Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | O5 | sing | 1.43Å | 1.45Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
O6 | C6 | sing | 1.43Å | 1.44Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C7 | C8 | doub | 1.35Å | 1.39Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C9 | sing | 1.41Å | 1.40Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C10 | O10 | doub | 1.22Å | 1.24Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O5 | 109.8° | 109.4° |
C2 | C1 | N1 | 117.5° | 109.5° |
C2 | C1 | H1 | 101.5° | 109.5° |
C1 | C2 | C3 | 109.6° | 109.1° |
C1 | C2 | O2 | 111.0° | 109.5° |
C1 | C2 | H2 | 109.2° | 109.5° |
O5 | C1 | N1 | 101.7° | 109.5° |
O5 | C1 | H1 | 117.4° | 109.5° |
C1 | O5 | C5 | 110.9° | 114.1° |
N1 | C1 | H1 | 109.6° | 109.4° |
C1 | N1 | C7 | 121.9° | 119.8° |
C1 | N1 | C10 | 117.8° | 119.8° |
C7 | N1 | C10 | 120.3° | 120.4° |
N1 | C7 | C8 | 119.1° | 119.2° |
N1 | C7 | H7 | 120.4° | 120.4° |
N1 | C10 | N2 | 119.4° | 121.1° |
N1 | C10 | O10 | 119.5° | 119.5° |
C3 | C2 | O2 | 111.7° | 109.6° |
C3 | C2 | H2 | 108.4° | 109.5° |
C2 | C3 | F3 | 110.2° | 109.5° |
C2 | C3 | C4 | 112.1° | 109.0° |
C2 | C3 | H3 | 107.0° | 109.5° |
O2 | C2 | H2 | 106.9° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C10 | N2 | C9 | 121.5° | 120.7° |
N2 | C10 | O10 | 121.1° | 119.4° |
N2 | C9 | N3 | 118.4° | 120.2° |
N2 | C9 | C8 | 121.8° | 119.6° |
F3 | C3 | C4 | 108.9° | 109.6° |
F3 | C3 | H3 | 110.3° | 109.6° |
C4 | C3 | H3 | 108.4° | 109.6° |
C3 | C4 | O4 | 108.4° | 109.5° |
C3 | C4 | C5 | 113.8° | 109.2° |
C3 | C4 | H4 | 107.1° | 109.5° |
C9 | N3 | HN3 | 120.0° | 120.0° |
C9 | N3 | HN3A | 120.0° | 120.0° |
N3 | C9 | C8 | 119.8° | 120.2° |
HN3 | N3 | HN3A | 120.0° | 120.0° |
O4 | C4 | C5 | 109.0° | 109.5° |
O4 | C4 | H4 | 112.1° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C5 | C4 | H4 | 106.5° | 109.6° |
C4 | C5 | C6 | 111.9° | 109.5° |
C4 | C5 | O5 | 110.5° | 109.4° |
C4 | C5 | H5 | 106.5° | 109.5° |
C6 | C5 | O5 | 107.5° | 109.5° |
C6 | C5 | H5 | 109.6° | 109.5° |
C5 | C6 | O6 | 109.1° | 109.5° |
C5 | C6 | H61 | 109.6° | 109.4° |
C5 | C6 | H62 | 109.6° | 109.5° |
O5 | C5 | H5 | 110.9° | 109.5° |
O6 | C6 | H61 | 109.6° | 109.5° |
O6 | C6 | H62 | 109.6° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H61 | C6 | H62 | 109.3° | 109.5° |
C8 | C7 | H7 | 120.5° | 120.4° |
C7 | C8 | C9 | 118.0° | 119.0° |
C7 | C8 | H8 | 121.0° | 120.5° |
C9 | C8 | H8 | 121.0° | 120.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O5 | N1 | 125.2° | 120.0° |
C2 | C1 | O5 | H1 | 115.2° | 120.0° |
C2 | C1 | N1 | H1 | 115.2° | 120.1° |
C2 | C1 | N1 | C7 | 40.4° | 115.3° |
C2 | C1 | N1 | C10 | 142.2° | 64.9° |
C1 | C2 | C3 | O2 | 123.4° | 120.0° |
C1 | C2 | C3 | H2 | 119.1° | 119.9° |
C1 | C2 | O2 | H2 | 119.0° | 120.1° |
C1 | C2 | O2 | HO2 | 180.0° | 180.0° |
C1 | C2 | C3 | F3 | 169.4° | 176.8° |
C1 | C2 | C3 | C4 | 48.0° | 57.0° |
C1 | C2 | C3 | H3 | 70.7° | 62.9° |
C2 | C1 | O5 | C5 | 67.5° | 61.2° |
O5 | C1 | N1 | H1 | 125.0° | 120.0° |
O5 | C1 | N1 | C7 | 79.5° | 124.7° |
O5 | C1 | N1 | C10 | 97.9° | 55.1° |
O5 | C1 | C2 | C3 | 59.6° | 57.6° |
O5 | C1 | C2 | O2 | 176.6° | 177.6° |
O5 | C1 | C2 | H2 | 58.9° | 62.3° |
C1 | O5 | C5 | C4 | 60.8° | 61.2° |
C1 | O5 | C5 | C6 | 176.8° | 178.9° |
C1 | O5 | C5 | H5 | 57.0° | 58.8° |
C1 | N1 | C7 | C10 | 177.3° | 179.8° |
N1 | C1 | C2 | C3 | 175.2° | 177.6° |
N1 | C1 | C2 | O2 | 61.0° | 62.4° |
N1 | C1 | C2 | H2 | 56.6° | 57.7° |
C1 | N1 | C10 | N2 | 179.2° | 179.8° |
N1 | C1 | O5 | C5 | 167.3° | 178.8° |
C1 | N1 | C7 | C8 | 179.0° | 180.0° |
C1 | N1 | C7 | H7 | 1.0° | 0.1° |
C1 | N1 | C10 | O10 | 1.9° | 0.0° |
H1 | C1 | N1 | C7 | 155.5° | 4.7° |
H1 | C1 | N1 | C10 | 27.1° | 175.0° |
H1 | C1 | C2 | C3 | 65.3° | 62.4° |
H1 | C1 | C2 | O2 | 58.5° | 57.6° |
H1 | C1 | C2 | H2 | 176.1° | 177.7° |
H1 | C1 | O5 | C5 | 47.7° | 58.9° |
C7 | N1 | C10 | N2 | 1.8° | 0.5° |
N1 | C7 | C8 | H7 | 180.0° | 179.9° |
N1 | C7 | C8 | C9 | 0.9° | 0.0° |
N1 | C7 | C8 | H8 | 179.1° | 180.0° |
C7 | N1 | C10 | O10 | 179.4° | 179.7° |
N1 | C10 | N2 | O10 | 178.8° | 179.8° |
N1 | C10 | N2 | C9 | 1.2° | 0.4° |
C10 | N1 | C7 | C8 | 1.7° | 0.3° |
C10 | N1 | C7 | H7 | 178.4° | 179.8° |
C3 | C2 | O2 | H2 | 118.4° | 120.2° |
C3 | C2 | O2 | HO2 | 57.4° | 60.3° |
C2 | C3 | F3 | C4 | 123.3° | 119.5° |
C2 | C3 | F3 | H3 | 117.9° | 120.2° |
C2 | C3 | C4 | H3 | 117.9° | 119.9° |
C2 | C3 | C4 | O4 | 165.0° | 176.9° |
C2 | C3 | C4 | C5 | 43.6° | 57.0° |
C2 | C3 | C4 | H4 | 73.8° | 63.0° |
O2 | C2 | C3 | F3 | 67.2° | 63.2° |
O2 | C2 | C3 | C4 | 171.4° | 176.9° |
O2 | C2 | C3 | H3 | 52.7° | 57.0° |
H2 | C2 | O2 | HO2 | 61.0° | 59.9° |
H2 | C2 | C3 | F3 | 50.3° | 57.0° |
H2 | C2 | C3 | C4 | 71.1° | 62.9° |
H2 | C2 | C3 | H3 | 170.3° | 177.2° |
C10 | N2 | C9 | N3 | 179.0° | 179.8° |
C10 | N2 | C9 | C8 | 0.5° | 0.2° |
N2 | C9 | N3 | C8 | 179.5° | 180.0° |
N2 | C9 | N3 | HN3 | 0.0° | 180.0° |
N2 | C9 | N3 | HN3A | 180.0° | 0.0° |
N2 | C9 | C8 | C7 | 0.4° | 0.0° |
N2 | C9 | C8 | H8 | 179.6° | 179.9° |
C9 | N2 | C10 | O10 | 180.0° | 179.7° |
F3 | C3 | C4 | H3 | 120.0° | 120.3° |
F3 | C3 | C4 | O4 | 72.8° | 63.3° |
F3 | C3 | C4 | C5 | 165.8° | 176.8° |
F3 | C3 | C4 | H4 | 48.4° | 56.8° |
C3 | C4 | O4 | C5 | 124.3° | 119.7° |
C3 | C4 | O4 | H4 | 118.1° | 120.1° |
C3 | C4 | C5 | H4 | 117.8° | 119.9° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
C3 | C4 | C5 | C6 | 168.9° | 177.6° |
C3 | C4 | C5 | O5 | 49.1° | 57.6° |
C3 | C4 | C5 | H5 | 71.4° | 62.4° |
H3 | C3 | C4 | O4 | 47.2° | 57.0° |
H3 | C3 | C4 | C5 | 74.2° | 62.9° |
H3 | C3 | C4 | H4 | 168.3° | 177.2° |
C9 | N3 | HN3 | HN3A | 180.0° | 180.0° |
N3 | C9 | C8 | C7 | 179.2° | 180.0° |
N3 | C9 | C8 | H8 | 0.8° | 0.0° |
HN3 | N3 | C9 | C8 | 179.5° | 0.0° |
HN3A | N3 | C9 | C8 | 0.5° | 180.0° |
O4 | C4 | C5 | H4 | 121.1° | 120.2° |
O4 | C4 | C5 | C6 | 70.1° | 62.5° |
O4 | C4 | C5 | O5 | 170.2° | 177.5° |
O4 | C4 | C5 | H5 | 49.6° | 57.5° |
C5 | C4 | O4 | HO4 | 55.7° | 179.7° |
C4 | C5 | C6 | O5 | 121.5° | 119.9° |
C4 | C5 | C6 | H5 | 117.9° | 120.0° |
C4 | C5 | O5 | H5 | 117.9° | 120.0° |
C4 | C5 | C6 | O6 | 47.8° | 175.0° |
C4 | C5 | C6 | H61 | 167.8° | 55.0° |
C4 | C5 | C6 | H62 | 72.2° | 65.0° |
H4 | C4 | O4 | HO4 | 61.9° | 60.1° |
H4 | C4 | C5 | C6 | 51.1° | 57.7° |
H4 | C4 | C5 | O5 | 68.7° | 62.3° |
H4 | C4 | C5 | H5 | 170.8° | 177.7° |
C6 | C5 | O5 | H5 | 119.8° | 120.1° |
C5 | C6 | O6 | H61 | 120.0° | 120.0° |
C5 | C6 | O6 | H62 | 120.0° | 120.0° |
C5 | C6 | H61 | H62 | 120.2° | 119.9° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 73.7° | 65.1° |
O5 | C5 | C6 | H61 | 46.3° | 174.9° |
O5 | C5 | C6 | H62 | 166.3° | 55.0° |
H5 | C5 | C6 | O6 | 165.7° | 55.0° |
H5 | C5 | C6 | H61 | 74.3° | 65.0° |
H5 | C5 | C6 | H62 | 45.7° | 175.0° |
O6 | C6 | H61 | H62 | 120.2° | 120.1° |
H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
H7 | C7 | C8 | C9 | 179.1° | 180.0° |
H7 | C7 | C8 | H8 | 0.9° | 0.1° |