DK5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C1 | sing | 1.53Å | 1.55Å | |
C1 | O5 | sing | 1.43Å | 1.47Å | |
C1 | N1 | sing | 1.46Å | 1.49Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C7 | N1 | sing | 1.36Å | 1.42Å | |
N1 | C10 | sing | 1.35Å | 1.40Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C10 | N2 | sing | 1.33Å | 1.34Å | |
C9 | N2 | doub | 1.33Å | 1.35Å | |
F3 | C3 | sing | 1.40Å | 1.38Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C9 | N3 | sing | 1.38Å | 1.35Å | |
C11 | N3 | sing | 1.35Å | 1.35Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
O4 | C4 | sing | 1.43Å | 1.43Å | |
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 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C7 | C8 | doub | 1.35Å | 1.40Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C9 | sing | 1.41Å | 1.41Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C10 | O10 | doub | 1.22Å | 1.24Å | |
O11 | C11 | doub | 1.22Å | 1.23Å | |
C11 | C12 | sing | 1.48Å | 1.54Å | |
C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
C12 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O5 | 113.5° | 109.4° |
C2 | C1 | N1 | 117.3° | 109.5° |
C2 | C1 | H1 | 99.7° | 109.5° |
C1 | C2 | C3 | 111.2° | 109.2° |
C1 | C2 | H2 | 108.9° | 109.5° |
C1 | C2 | H2A | 108.9° | 109.5° |
O5 | C1 | N1 | 106.4° | 109.5° |
O5 | C1 | H1 | 112.1° | 109.5° |
C1 | O5 | C5 | 109.9° | 114.1° |
N1 | C1 | H1 | 107.8° | 109.5° |
C1 | N1 | C7 | 123.2° | 119.8° |
C1 | N1 | C10 | 116.9° | 119.8° |
C7 | N1 | C10 | 119.8° | 120.3° |
N1 | C7 | C8 | 118.7° | 119.3° |
N1 | C7 | H7 | 120.6° | 120.4° |
N1 | C10 | N2 | 119.8° | 121.0° |
N1 | C10 | O10 | 119.7° | 119.5° |
C3 | C2 | H2 | 108.9° | 109.5° |
C3 | C2 | H2A | 108.9° | 109.6° |
C2 | C3 | F3 | 110.4° | 109.6° |
C2 | C3 | C4 | 113.9° | 109.0° |
C2 | C3 | H3 | 105.4° | 109.5° |
H2 | C2 | H2A | 110.1° | 109.5° |
C10 | N2 | C9 | 122.3° | 120.8° |
N2 | C10 | O10 | 120.5° | 119.5° |
N2 | C9 | N3 | 116.0° | 120.2° |
N2 | C9 | C8 | 120.6° | 119.6° |
F3 | C3 | C4 | 108.1° | 109.5° |
F3 | C3 | H3 | 111.4° | 109.6° |
C4 | C3 | H3 | 107.7° | 109.5° |
C3 | C4 | O4 | 107.4° | 109.5° |
C3 | C4 | C5 | 113.8° | 109.2° |
C3 | C4 | H4 | 108.1° | 109.5° |
C9 | N3 | C11 | 124.6° | 120.0° |
C9 | N3 | HN3 | 117.7° | 120.0° |
N3 | C9 | C8 | 123.3° | 120.2° |
C11 | N3 | HN3 | 117.7° | 120.0° |
N3 | C11 | O11 | 124.8° | 120.0° |
N3 | C11 | C12 | 115.2° | 120.0° |
O4 | C4 | C5 | 109.9° | 109.5° |
O4 | C4 | H4 | 112.1° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.1° |
C5 | C4 | H4 | 105.5° | 109.5° |
C4 | C5 | C6 | 110.8° | 109.5° |
C4 | C5 | O5 | 109.1° | 109.4° |
C4 | C5 | H5 | 108.2° | 109.5° |
C6 | C5 | O5 | 107.4° | 109.5° |
C6 | C5 | H5 | 109.8° | 109.5° |
C5 | C6 | O6 | 108.9° | 109.5° |
C5 | C6 | H6 | 109.6° | 109.5° |
C5 | C6 | H6A | 109.7° | 109.5° |
O5 | C5 | H5 | 111.5° | 109.5° |
O6 | C6 | H6 | 109.7° | 109.5° |
O6 | C6 | H6A | 109.7° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H6 | C6 | H6A | 109.3° | 109.5° |
C8 | C7 | H7 | 120.6° | 120.3° |
C7 | C8 | C9 | 118.7° | 119.0° |
C7 | C8 | H8 | 120.7° | 120.5° |
C9 | C8 | H8 | 120.6° | 120.5° |
O11 | C11 | C12 | 120.1° | 120.0° |
C11 | C12 | C13 | 119.4° | 120.2° |
C11 | C12 | C17 | 120.9° | 120.1° |
C13 | C12 | C17 | 119.6° | 119.7° |
C12 | C13 | C14 | 120.3° | 119.9° |
C12 | C13 | H13 | 119.9° | 120.1° |
C12 | C17 | C16 | 120.0° | 119.8° |
C12 | C17 | H17 | 120.0° | 120.1° |
C14 | C13 | H13 | 119.8° | 120.1° |
C13 | C14 | C15 | 119.9° | 120.1° |
C13 | C14 | H14 | 120.0° | 119.9° |
C15 | C14 | H14 | 120.0° | 120.0° |
C14 | C15 | C16 | 119.7° | 120.3° |
C14 | C15 | H15 | 120.1° | 119.9° |
C16 | C15 | H15 | 120.1° | 119.9° |
C15 | C16 | C17 | 120.4° | 120.2° |
C15 | C16 | H16 | 119.8° | 119.9° |
C17 | C16 | H16 | 119.8° | 119.9° |
C16 | C17 | H17 | 120.0° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O5 | N1 | 130.4° | 120.0° |
C2 | C1 | O5 | H1 | 112.0° | 120.0° |
C2 | C1 | N1 | H1 | 111.4° | 120.0° |
C2 | C1 | N1 | C7 | 41.1° | 115.3° |
C2 | C1 | N1 | C10 | 140.8° | 64.9° |
C1 | C2 | C3 | H2 | 120.0° | 119.9° |
C1 | C2 | C3 | H2A | 120.0° | 119.9° |
C1 | C2 | H2 | H2A | 119.3° | 120.1° |
C1 | C2 | C3 | F3 | 160.0° | 176.8° |
C1 | C2 | C3 | C4 | 38.2° | 57.0° |
C1 | C2 | C3 | H3 | 79.6° | 62.9° |
C2 | C1 | O5 | C5 | 63.9° | 61.2° |
O5 | C1 | N1 | H1 | 120.4° | 120.1° |
O5 | C1 | N1 | C7 | 87.1° | 124.8° |
O5 | C1 | N1 | C10 | 90.9° | 55.0° |
O5 | C1 | C2 | C3 | 49.2° | 57.6° |
O5 | C1 | C2 | H2 | 169.2° | 177.5° |
O5 | C1 | C2 | H2A | 70.8° | 62.3° |
C1 | O5 | C5 | C4 | 64.4° | 61.2° |
C1 | O5 | C5 | C6 | 175.4° | 178.9° |
C1 | O5 | C5 | H5 | 55.0° | 58.8° |
C1 | N1 | C7 | C10 | 178.0° | 179.8° |
N1 | C1 | C2 | C3 | 173.9° | 177.6° |
N1 | C1 | C2 | H2 | 66.1° | 62.5° |
N1 | C1 | C2 | H2A | 53.9° | 57.6° |
C1 | N1 | C10 | N2 | 179.2° | 179.8° |
N1 | C1 | O5 | C5 | 165.7° | 178.8° |
C1 | N1 | C7 | C8 | 179.3° | 180.0° |
C1 | N1 | C7 | H7 | 0.6° | 0.0° |
C1 | N1 | C10 | O10 | 1.5° | 0.0° |
H1 | C1 | N1 | C7 | 152.5° | 4.7° |
H1 | C1 | N1 | C10 | 29.5° | 175.1° |
H1 | C1 | C2 | C3 | 70.2° | 62.4° |
H1 | C1 | C2 | H2 | 49.8° | 57.5° |
H1 | C1 | C2 | H2A | 169.8° | 177.6° |
H1 | C1 | O5 | C5 | 48.1° | 58.8° |
C7 | N1 | C10 | N2 | 1.1° | 0.5° |
N1 | C7 | C8 | H7 | 180.0° | 179.9° |
N1 | C7 | C8 | C9 | 0.5° | 0.1° |
N1 | C7 | C8 | H8 | 179.5° | 180.0° |
C7 | N1 | C10 | O10 | 179.6° | 179.8° |
N1 | C10 | N2 | O10 | 179.2° | 179.8° |
N1 | C10 | N2 | C9 | 0.1° | 0.5° |
C10 | N1 | C7 | C8 | 1.4° | 0.2° |
C10 | N1 | C7 | H7 | 178.6° | 179.8° |
C3 | C2 | H2 | H2A | 119.3° | 120.2° |
C2 | C3 | F3 | C4 | 125.1° | 119.5° |
C2 | C3 | F3 | H3 | 116.7° | 120.2° |
C2 | C3 | C4 | H3 | 116.5° | 119.8° |
C2 | C3 | C4 | O4 | 164.1° | 176.9° |
C2 | C3 | C4 | C5 | 42.1° | 57.0° |
C2 | C3 | C4 | H4 | 74.8° | 62.9° |
H2 | C2 | C3 | F3 | 80.0° | 63.2° |
H2 | C2 | C3 | C4 | 158.2° | 176.9° |
H2 | C2 | C3 | H3 | 40.4° | 57.1° |
H2A | C2 | C3 | F3 | 40.1° | 56.9° |
H2A | C2 | C3 | C4 | 81.8° | 63.0° |
H2A | C2 | C3 | H3 | 160.4° | 177.2° |
C10 | N2 | C9 | N3 | 179.9° | 179.8° |
C10 | N2 | C9 | C8 | 1.0° | 0.2° |
N2 | C9 | N3 | C8 | 179.1° | 180.0° |
N2 | C9 | N3 | C11 | 165.7° | 0.0° |
N2 | C9 | N3 | HN3 | 14.3° | 180.0° |
N2 | C9 | C8 | C7 | 0.7° | 0.0° |
N2 | C9 | C8 | H8 | 179.3° | 180.0° |
C9 | N2 | C10 | O10 | 179.2° | 179.7° |
F3 | C3 | C4 | H3 | 120.5° | 120.3° |
F3 | C3 | C4 | O4 | 72.9° | 63.3° |
F3 | C3 | C4 | C5 | 165.2° | 176.9° |
F3 | C3 | C4 | H4 | 48.3° | 56.9° |
C3 | C4 | O4 | C5 | 124.3° | 119.7° |
C3 | C4 | O4 | H4 | 118.7° | 120.1° |
C3 | C4 | C5 | H4 | 118.4° | 119.9° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
C3 | C4 | C5 | C6 | 172.6° | 177.6° |
C3 | C4 | C5 | O5 | 54.5° | 57.6° |
C3 | C4 | C5 | H5 | 66.9° | 62.3° |
H3 | C3 | C4 | O4 | 47.6° | 57.0° |
H3 | C3 | C4 | C5 | 74.3° | 62.8° |
H3 | C3 | C4 | H4 | 168.8° | 177.2° |
C9 | N3 | C11 | HN3 | 180.0° | 180.0° |
N3 | C9 | C8 | C7 | 179.8° | 179.9° |
N3 | C9 | C8 | H8 | 0.2° | 0.0° |
C9 | N3 | C11 | O11 | 0.5° | 0.0° |
C9 | N3 | C11 | C12 | 179.4° | 180.0° |
C11 | N3 | C9 | C8 | 15.2° | 180.0° |
N3 | C11 | O11 | C12 | 179.9° | 180.0° |
N3 | C11 | C12 | C13 | 148.7° | 0.3° |
N3 | C11 | C12 | C17 | 30.9° | 180.0° |
HN3 | N3 | C9 | C8 | 164.8° | 0.0° |
HN3 | N3 | C11 | O11 | 179.5° | 180.0° |
HN3 | N3 | C11 | C12 | 0.6° | 0.0° |
O4 | C4 | C5 | H4 | 121.1° | 120.2° |
O4 | C4 | C5 | C6 | 66.9° | 62.5° |
O4 | C4 | C5 | O5 | 175.1° | 177.5° |
O4 | C4 | C5 | H5 | 53.6° | 57.5° |
C5 | C4 | O4 | HO4 | 55.7° | 179.7° |
C4 | C5 | C6 | O5 | 119.1° | 119.9° |
C4 | C5 | C6 | H5 | 119.4° | 120.1° |
C4 | C5 | O5 | H5 | 119.4° | 120.0° |
C4 | C5 | C6 | O6 | 52.3° | 175.0° |
C4 | C5 | C6 | H6 | 172.3° | 55.0° |
C4 | C5 | C6 | H6A | 67.7° | 65.0° |
H4 | C4 | O4 | HO4 | 61.4° | 60.1° |
H4 | C4 | C5 | C6 | 54.2° | 57.7° |
H4 | C4 | C5 | O5 | 63.8° | 62.3° |
H4 | C4 | C5 | H5 | 174.7° | 177.7° |
C6 | C5 | O5 | H5 | 120.4° | 120.1° |
C5 | C6 | O6 | H6 | 120.0° | 120.0° |
C5 | C6 | O6 | H6A | 120.0° | 120.0° |
C5 | C6 | H6 | H6A | 120.2° | 120.1° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 66.7° | 65.1° |
O5 | C5 | C6 | H6 | 53.3° | 174.9° |
O5 | C5 | C6 | H6A | 173.2° | 54.9° |
H5 | C5 | C6 | O6 | 171.8° | 54.9° |
H5 | C5 | C6 | H6 | 68.2° | 65.0° |
H5 | C5 | C6 | H6A | 51.8° | 174.9° |
O6 | C6 | H6 | H6A | 120.2° | 120.0° |
H6 | C6 | O6 | HO6 | 60.0° | 60.0° |
H6A | C6 | O6 | HO6 | 60.0° | 60.0° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
H7 | C7 | C8 | C9 | 179.5° | 180.0° |
H7 | C7 | C8 | H8 | 0.5° | 0.1° |
O11 | C11 | C12 | C13 | 31.2° | 179.7° |
O11 | C11 | C12 | C17 | 149.2° | 0.0° |
C11 | C12 | C13 | C17 | 179.7° | 179.8° |
C11 | C12 | C13 | C14 | 179.8° | 180.0° |
C11 | C12 | C13 | H13 | 0.2° | 0.1° |
C11 | C12 | C17 | C16 | 179.7° | 179.8° |
C11 | C12 | C17 | H17 | 0.3° | 0.0° |
C12 | C13 | C14 | H13 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.5° | 0.0° |
C12 | C13 | C14 | H14 | 179.5° | 180.0° |
C13 | C12 | C17 | C16 | 0.0° | 0.5° |
C13 | C12 | C17 | H17 | 180.0° | 179.7° |
C17 | C12 | C13 | C14 | 0.5° | 0.3° |
C17 | C12 | C13 | H13 | 179.5° | 179.8° |
C12 | C17 | C16 | C15 | 0.5° | 0.5° |
C12 | C17 | C16 | H17 | 180.0° | 179.8° |
C12 | C17 | C16 | H16 | 179.6° | 179.7° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.0° | 0.1° |
C13 | C14 | C15 | H15 | 180.0° | 180.0° |
H13 | C13 | C14 | C15 | 179.5° | 180.0° |
H13 | C13 | C14 | H14 | 0.5° | 0.0° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.5° | 0.3° |
C14 | C15 | C16 | H16 | 179.5° | 179.9° |
H14 | C14 | C15 | C16 | 180.0° | 180.0° |
H14 | C14 | C15 | H15 | 0.1° | 0.0° |
C15 | C16 | C17 | H16 | 180.0° | 179.8° |
C15 | C16 | C17 | H17 | 179.5° | 179.7° |
H15 | C15 | C16 | C17 | 179.6° | 179.7° |
H15 | C15 | C16 | H16 | 0.4° | 0.0° |
H16 | C16 | C17 | H17 | 0.4° | 0.1° |