DY4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | C23 | sing | 1.51Å | 1.51Å | |
C23 | N1 | sing | 1.35Å | 1.32Å | Aromatic |
C23 | C22 | doub | 1.35Å | 1.37Å | Aromatic |
C1 | N1 | sing | 1.47Å | 1.48Å | |
N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
C22 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
N2 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
C2 | N3 | sing | 1.40Å | 1.37Å | |
N3 | C3 | sing | 1.39Å | 1.37Å | |
C3 | C4 | doub | 1.37Å | 1.40Å | |
C3 | C6 | sing | 1.42Å | 1.45Å | |
C4 | C5 | sing | 1.41Å | 1.39Å | |
O1 | C6 | doub | 1.22Å | 1.26Å | |
C6 | N5 | sing | 1.35Å | 1.32Å | |
C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | C7 | sing | 1.48Å | 1.49Å | |
C5 | N4 | doub | 1.31Å | 1.33Å | |
C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
N5 | N4 | sing | 1.40Å | 1.40Å | |
C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
C19 | F2 | sing | 1.35Å | 1.35Å | |
C19 | C9 | doub | 1.39Å | 1.36Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | F1 | sing | 1.35Å | 1.33Å | |
C9 | N6 | sing | 1.40Å | 1.42Å | |
N6 | C10 | sing | 1.35Å | 1.34Å | |
O2 | C10 | doub | 1.22Å | 1.24Å | |
C10 | C11 | sing | 1.47Å | 1.49Å | |
C11 | C12 | doub | 1.36Å | 1.30Å | Aromatic |
C11 | S1 | sing | 1.76Å | 1.69Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.30Å | Aromatic |
S1 | C14 | sing | 1.71Å | 1.68Å | Aromatic |
C13 | C14 | doub | 1.35Å | 1.34Å | Aromatic |
C13 | C18 | sing | 1.52Å | 1.53Å | |
C14 | C15 | sing | 1.52Å | 1.52Å | |
C18 | C17 | sing | 1.53Å | 1.52Å | |
C15 | C16 | sing | 1.53Å | 1.52Å | |
C17 | C16 | sing | 1.53Å | 1.53Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C12 | H1 | sing | 1.08Å | 1.08Å | |
N3 | H2 | sing | 0.97Å | 1.00Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C24 | H243 | sing | 1.09Å | 1.10Å | |
N5 | H3 | sing | 0.97Å | 1.00Å | |
N6 | H5 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | C23 | N1 | 131.3° | 126.1° |
C24 | C23 | C22 | 119.3° | 126.1° |
C23 | C24 | H241 | 109.5° | 109.5° |
C23 | C24 | H242 | 109.4° | 109.4° |
C23 | C24 | H243 | 109.5° | 109.4° |
N1 | C23 | C22 | 109.4° | 107.9° |
C23 | N1 | C1 | 131.6° | 126.0° |
C23 | N1 | N2 | 111.4° | 108.1° |
C23 | C22 | C2 | 102.5° | 107.9° |
C23 | C22 | H22 | 128.8° | 126.1° |
C1 | N1 | N2 | 117.0° | 125.9° |
N1 | C1 | H12 | 109.5° | 109.4° |
N1 | C1 | H13 | 109.5° | 109.5° |
N1 | C1 | H11 | 109.5° | 109.5° |
N1 | N2 | C2 | 103.1° | 108.1° |
C22 | C2 | N2 | 113.6° | 108.0° |
C22 | C2 | N3 | 124.3° | 126.0° |
C2 | C22 | H22 | 128.8° | 126.1° |
N2 | C2 | N3 | 122.1° | 126.0° |
C2 | N3 | C3 | 128.4° | 120.0° |
C2 | N3 | H2 | 115.8° | 120.0° |
N3 | C3 | C4 | 127.9° | 120.4° |
N3 | C3 | C6 | 115.3° | 120.4° |
C3 | N3 | H2 | 115.8° | 120.0° |
C4 | C3 | C6 | 116.7° | 119.2° |
C3 | C4 | C5 | 120.0° | 119.6° |
C3 | C4 | H4 | 120.0° | 120.2° |
C3 | C6 | O1 | 119.7° | 120.3° |
C3 | C6 | N5 | 121.0° | 119.5° |
C4 | C5 | C7 | 120.7° | 119.7° |
C4 | C5 | N4 | 121.0° | 120.5° |
C5 | C4 | H4 | 120.0° | 120.2° |
O1 | C6 | N5 | 119.2° | 120.2° |
C6 | N5 | N4 | 120.5° | 120.3° |
C6 | N5 | H3 | 119.8° | 119.8° |
C20 | C21 | C7 | 120.3° | 120.0° |
C21 | C20 | C19 | 118.6° | 120.2° |
C21 | C20 | H20 | 120.7° | 119.9° |
C20 | C21 | H21 | 119.9° | 119.9° |
C21 | C7 | C5 | 119.8° | 120.1° |
C21 | C7 | C8 | 119.4° | 119.9° |
C7 | C21 | H21 | 119.8° | 120.0° |
C7 | C5 | N4 | 118.2° | 119.8° |
C5 | C7 | C8 | 120.7° | 120.1° |
C5 | N4 | N5 | 120.7° | 120.9° |
C20 | C19 | F2 | 119.3° | 120.0° |
C20 | C19 | C9 | 123.2° | 120.1° |
C19 | C20 | H20 | 120.7° | 119.8° |
N4 | N5 | H3 | 119.8° | 119.9° |
C7 | C8 | C9 | 120.2° | 119.8° |
C7 | C8 | F1 | 121.5° | 120.1° |
F2 | C19 | C9 | 117.5° | 119.9° |
C19 | C9 | C8 | 118.2° | 120.0° |
C19 | C9 | N6 | 122.7° | 120.0° |
C9 | C8 | F1 | 118.2° | 120.1° |
C8 | C9 | N6 | 119.1° | 120.0° |
C9 | N6 | C10 | 122.1° | 120.0° |
C9 | N6 | H5 | 118.9° | 120.0° |
N6 | C10 | O2 | 118.0° | 120.0° |
N6 | C10 | C11 | 121.6° | 120.0° |
C10 | N6 | H5 | 119.0° | 120.0° |
O2 | C10 | C11 | 120.4° | 120.0° |
C10 | C11 | C12 | 130.2° | 125.4° |
C10 | C11 | S1 | 118.2° | 125.5° |
C12 | C11 | S1 | 111.5° | 109.2° |
C11 | C12 | C13 | 115.7° | 114.0° |
C11 | C12 | H1 | 122.1° | 123.0° |
C11 | S1 | C14 | 89.0° | 91.8° |
C12 | C13 | C14 | 111.4° | 113.9° |
C12 | C13 | C18 | 126.7° | 123.0° |
C13 | C12 | H1 | 122.2° | 123.0° |
S1 | C14 | C13 | 112.4° | 111.2° |
S1 | C14 | C15 | 122.8° | 124.6° |
C14 | C13 | C18 | 121.9° | 123.0° |
C13 | C14 | C15 | 124.9° | 124.3° |
C13 | C18 | C17 | 110.8° | 108.8° |
C13 | C18 | H181 | 109.1° | 109.6° |
C13 | C18 | H182 | 109.2° | 109.6° |
C14 | C15 | C16 | 110.0° | 108.8° |
C14 | C15 | H151 | 109.3° | 109.6° |
C14 | C15 | H152 | 109.3° | 109.6° |
C18 | C17 | C16 | 111.6° | 109.2° |
C18 | C17 | H171 | 109.0° | 109.5° |
C18 | C17 | H172 | 108.9° | 109.5° |
C17 | C18 | H181 | 109.1° | 109.5° |
C17 | C18 | H182 | 109.1° | 109.6° |
C15 | C16 | C17 | 109.6° | 109.0° |
C16 | C15 | H151 | 109.3° | 109.6° |
C16 | C15 | H152 | 109.3° | 109.6° |
C15 | C16 | H161 | 109.5° | 109.6° |
C15 | C16 | H162 | 109.4° | 109.5° |
C17 | C16 | H161 | 109.4° | 109.6° |
C17 | C16 | H162 | 109.5° | 109.7° |
C16 | C17 | H171 | 108.9° | 109.5° |
C16 | C17 | H172 | 108.9° | 109.5° |
H151 | C15 | H152 | 109.4° | 109.7° |
H12 | C1 | H13 | 109.5° | 109.5° |
H12 | C1 | H11 | 109.5° | 109.5° |
H13 | C1 | H11 | 109.5° | 109.5° |
H161 | C16 | H162 | 109.5° | 109.5° |
H171 | C17 | H172 | 109.5° | 109.5° |
H181 | C18 | H182 | 109.4° | 109.7° |
H241 | C24 | H242 | 109.5° | 109.5° |
H241 | C24 | H243 | 109.4° | 109.5° |
H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | C23 | N1 | C22 | 179.6° | 179.6° |
C24 | C23 | N1 | C1 | 0.5° | 0.3° |
C24 | C23 | N1 | N2 | 176.3° | 180.0° |
C24 | C23 | C22 | C2 | 177.3° | 180.0° |
C24 | C23 | C22 | H22 | 2.7° | 0.3° |
C23 | C24 | H241 | H242 | 120.0° | 120.0° |
C23 | C24 | H241 | H243 | 120.0° | 120.0° |
C23 | C24 | H242 | H243 | 120.0° | 120.0° |
C23 | N1 | C1 | N2 | 176.7° | 179.7° |
N1 | C23 | C22 | C2 | 2.4° | 0.4° |
C23 | N1 | N2 | C2 | 2.7° | 0.2° |
C23 | N1 | C1 | H12 | 176.7° | 89.7° |
C23 | N1 | C1 | H13 | 63.3° | 30.3° |
C23 | N1 | C1 | H11 | 56.7° | 150.3° |
N1 | C23 | C22 | H22 | 177.6° | 179.9° |
N1 | C23 | C24 | H241 | 90.2° | 90.0° |
N1 | C23 | C24 | H242 | 149.8° | 150.0° |
N1 | C23 | C24 | H243 | 29.8° | 30.0° |
C22 | C23 | N1 | C1 | 179.8° | 179.9° |
C22 | C23 | N1 | N2 | 3.3° | 0.4° |
C23 | C22 | C2 | H22 | 180.0° | 179.7° |
C23 | C22 | C2 | N2 | 0.7° | 0.2° |
C23 | C22 | C2 | N3 | 177.4° | 179.7° |
C22 | C23 | C24 | H241 | 90.2° | 90.5° |
C22 | C23 | C24 | H242 | 29.8° | 29.5° |
C22 | C23 | C24 | H243 | 149.8° | 149.5° |
C1 | N1 | N2 | C2 | 180.0° | 180.0° |
N1 | C1 | H12 | H13 | 120.0° | 120.0° |
N1 | C1 | H12 | H11 | 120.0° | 120.0° |
N1 | C1 | H13 | H11 | 120.0° | 120.0° |
N1 | N2 | C2 | C22 | 1.1° | 0.0° |
N1 | N2 | C2 | N3 | 179.3° | 180.0° |
N2 | N1 | C1 | H12 | 0.0° | 90.0° |
N2 | N1 | C1 | H13 | 120.0° | 150.0° |
N2 | N1 | C1 | H11 | 120.0° | 30.0° |
C22 | C2 | N2 | N3 | 178.2° | 180.0° |
C22 | C2 | N3 | C3 | 172.4° | 6.0° |
C22 | C2 | N3 | H2 | 7.7° | 173.9° |
N2 | C2 | N3 | C3 | 9.6° | 174.0° |
N2 | C2 | N3 | H2 | 170.3° | 6.1° |
N2 | C2 | C22 | H22 | 179.3° | 180.0° |
C2 | N3 | C3 | H2 | 180.0° | 179.9° |
C2 | N3 | C3 | C4 | 10.4° | 123.0° |
C2 | N3 | C3 | C6 | 172.5° | 57.0° |
N3 | C2 | C22 | H22 | 2.6° | 0.0° |
N3 | C3 | C4 | C6 | 177.1° | 180.0° |
N3 | C3 | C4 | C5 | 179.1° | 179.9° |
N3 | C3 | C6 | O1 | 2.9° | 0.2° |
N3 | C3 | C6 | N5 | 179.7° | 179.5° |
N3 | C3 | C4 | H4 | 0.9° | 0.3° |
C3 | C4 | C5 | H4 | 180.0° | 179.6° |
C4 | C3 | C6 | O1 | 179.7° | 179.7° |
C4 | C3 | C6 | N5 | 2.9° | 0.4° |
C3 | C4 | C5 | C7 | 178.5° | 179.7° |
C3 | C4 | C5 | N4 | 1.7° | 0.3° |
C4 | C3 | N3 | H2 | 169.6° | 56.9° |
C6 | C3 | C4 | C5 | 2.1° | 0.1° |
C3 | C6 | O1 | N5 | 176.8° | 179.3° |
C3 | C6 | N5 | N4 | 3.2° | 0.7° |
C6 | C3 | C4 | H4 | 178.0° | 179.7° |
C6 | C3 | N3 | H2 | 7.5° | 123.1° |
C3 | C6 | N5 | H3 | 176.8° | 180.0° |
C4 | C5 | C7 | C21 | 36.4° | 0.3° |
C4 | C5 | C7 | N4 | 176.9° | 180.0° |
C4 | C5 | N4 | N5 | 1.9° | 0.0° |
C4 | C5 | C7 | C8 | 138.8° | 180.0° |
O1 | C6 | N5 | N4 | 180.0° | 180.0° |
O1 | C6 | N5 | H3 | 0.0° | 0.7° |
C6 | N5 | N4 | C5 | 2.7° | 0.5° |
C6 | N5 | N4 | H3 | 180.0° | 179.3° |
C20 | C21 | C7 | H21 | 180.0° | 179.4° |
C20 | C21 | C7 | C5 | 178.2° | 179.7° |
C21 | C20 | C19 | H20 | 180.0° | 179.6° |
C20 | C21 | C7 | C8 | 2.9° | 0.6° |
C21 | C20 | C19 | F2 | 178.8° | 179.7° |
C21 | C20 | C19 | C9 | 0.1° | 0.4° |
C21 | C7 | C5 | C8 | 175.2° | 179.7° |
C21 | C7 | C5 | N4 | 146.7° | 179.8° |
C7 | C21 | C20 | C19 | 1.4° | 0.6° |
C21 | C7 | C8 | C9 | 3.1° | 0.3° |
C21 | C7 | C8 | F1 | 179.0° | 179.8° |
C7 | C21 | C20 | H20 | 178.6° | 179.7° |
C7 | C5 | N4 | N5 | 178.8° | 180.0° |
C5 | C7 | C8 | C9 | 178.3° | 180.0° |
C5 | C7 | C8 | F1 | 3.8° | 0.1° |
C7 | C5 | C4 | H4 | 1.5° | 0.0° |
C5 | C7 | C21 | H21 | 1.8° | 0.3° |
N4 | C5 | C7 | C8 | 38.1° | 0.1° |
N4 | C5 | C4 | H4 | 178.4° | 179.9° |
C5 | N4 | N5 | H3 | 177.3° | 179.8° |
C20 | C19 | F2 | C9 | 178.8° | 179.9° |
C20 | C19 | C9 | C8 | 0.0° | 0.1° |
C20 | C19 | C9 | N6 | 179.7° | 179.9° |
C19 | C20 | C21 | H21 | 178.6° | 179.9° |
C7 | C8 | C9 | C19 | 1.6° | 0.0° |
C7 | C8 | C9 | F1 | 178.0° | 179.9° |
C7 | C8 | C9 | N6 | 178.7° | 180.0° |
C8 | C7 | C21 | H21 | 177.1° | 180.0° |
F2 | C19 | C9 | C8 | 178.7° | 180.0° |
F2 | C19 | C9 | N6 | 1.0° | 0.0° |
F2 | C19 | C20 | H20 | 1.2° | 0.1° |
C19 | C9 | C8 | N6 | 179.7° | 180.0° |
C19 | C9 | C8 | F1 | 179.6° | 180.0° |
C19 | C9 | N6 | C10 | 63.7° | 46.8° |
C9 | C19 | C20 | H20 | 179.9° | 180.0° |
C19 | C9 | N6 | H5 | 116.3° | 133.2° |
C8 | C9 | N6 | C10 | 116.6° | 133.1° |
C8 | C9 | N6 | H5 | 63.4° | 46.9° |
F1 | C8 | C9 | N6 | 0.7° | 0.0° |
C9 | N6 | C10 | H5 | 180.0° | 180.0° |
C9 | N6 | C10 | O2 | 0.0° | 5.6° |
C9 | N6 | C10 | C11 | 178.9° | 174.3° |
N6 | C10 | O2 | C11 | 178.9° | 180.0° |
N6 | C10 | C11 | C12 | 4.1° | 180.0° |
N6 | C10 | C11 | S1 | 173.7° | 0.3° |
O2 | C10 | C11 | C12 | 177.0° | 0.0° |
O2 | C10 | C11 | S1 | 5.2° | 179.7° |
O2 | C10 | N6 | H5 | 180.0° | 174.4° |
C10 | C11 | C12 | S1 | 177.9° | 179.7° |
C10 | C11 | C12 | C13 | 179.0° | 180.0° |
C10 | C11 | S1 | C14 | 178.7° | 179.9° |
C10 | C11 | C12 | H1 | 1.0° | 0.1° |
C11 | C10 | N6 | H5 | 1.1° | 5.7° |
C11 | C12 | C13 | H1 | 180.0° | 180.0° |
C12 | C11 | S1 | C14 | 0.5° | 0.4° |
C11 | C12 | C13 | C14 | 1.2° | 0.0° |
C11 | C12 | C13 | C18 | 179.7° | 180.0° |
S1 | C11 | C12 | C13 | 1.1° | 0.3° |
C11 | S1 | C14 | C13 | 0.1° | 0.4° |
C11 | S1 | C14 | C15 | 179.7° | 179.9° |
S1 | C11 | C12 | H1 | 178.9° | 179.7° |
C12 | C13 | C14 | S1 | 0.8° | 0.3° |
C12 | C13 | C14 | C18 | 178.6° | 180.0° |
C12 | C13 | C14 | C15 | 179.7° | 180.0° |
C12 | C13 | C18 | C17 | 165.5° | 162.7° |
C12 | C13 | C18 | H181 | 74.3° | 77.6° |
C12 | C13 | C18 | H182 | 45.3° | 42.9° |
S1 | C14 | C13 | C15 | 179.6° | 179.7° |
S1 | C14 | C13 | C18 | 179.3° | 179.7° |
S1 | C14 | C15 | C16 | 162.2° | 163.7° |
S1 | C14 | C15 | H151 | 77.7° | 76.5° |
S1 | C14 | C15 | H152 | 42.1° | 43.9° |
C14 | C13 | C18 | C17 | 12.9° | 17.3° |
C13 | C14 | C15 | C16 | 17.3° | 16.7° |
C14 | C13 | C12 | H1 | 178.8° | 180.0° |
C13 | C14 | C15 | H151 | 102.8° | 103.2° |
C13 | C14 | C15 | H152 | 137.4° | 136.5° |
C14 | C13 | C18 | H181 | 107.3° | 102.4° |
C14 | C13 | C18 | H182 | 133.1° | 137.1° |
C18 | C13 | C14 | C15 | 1.1° | 0.1° |
C13 | C18 | C17 | H181 | 120.2° | 119.8° |
C13 | C18 | C17 | H182 | 120.2° | 119.8° |
C13 | C18 | C17 | C16 | 45.4° | 51.1° |
C18 | C13 | C12 | H1 | 0.3° | 0.1° |
C13 | C18 | C17 | H171 | 165.7° | 68.9° |
C13 | C18 | C17 | H172 | 74.9° | 171.0° |
C13 | C18 | H181 | H182 | 119.4° | 120.4° |
C14 | C15 | C16 | H151 | 120.1° | 119.8° |
C14 | C15 | C16 | H152 | 120.1° | 119.8° |
C14 | C15 | C16 | C17 | 48.6° | 50.2° |
C14 | C15 | H151 | H152 | 119.7° | 120.3° |
C14 | C15 | C16 | H161 | 168.6° | 170.0° |
C14 | C15 | C16 | H162 | 71.4° | 69.8° |
C18 | C17 | C16 | C15 | 65.5° | 70.8° |
C18 | C17 | C16 | H171 | 120.3° | 119.9° |
C18 | C17 | C16 | H172 | 120.3° | 120.0° |
C18 | C17 | C16 | H161 | 174.5° | 169.3° |
C18 | C17 | C16 | H162 | 54.5° | 49.1° |
C18 | C17 | H171 | H172 | 119.1° | 120.1° |
C17 | C18 | H181 | H182 | 119.3° | 120.3° |
C15 | C16 | C17 | H161 | 120.0° | 119.9° |
C15 | C16 | C17 | H162 | 120.0° | 119.9° |
C16 | C15 | H151 | H152 | 119.7° | 120.4° |
C15 | C16 | H161 | H162 | 119.9° | 120.2° |
C15 | C16 | C17 | H171 | 174.2° | 49.1° |
C15 | C16 | C17 | H172 | 54.8° | 169.2° |
C17 | C16 | C15 | H151 | 71.5° | 69.7° |
C17 | C16 | C15 | H152 | 168.7° | 169.9° |
C17 | C16 | H161 | H162 | 120.0° | 120.3° |
C16 | C17 | H171 | H172 | 119.0° | 120.1° |
C16 | C17 | C18 | H181 | 74.8° | 68.7° |
C16 | C17 | C18 | H182 | 165.6° | 170.9° |
H151 | C15 | C16 | H161 | 48.5° | 50.2° |
H151 | C15 | C16 | H162 | 168.5° | 170.4° |
H152 | C15 | C16 | H161 | 71.3° | 70.2° |
H152 | C15 | C16 | H162 | 48.6° | 50.0° |
H12 | C1 | H13 | H11 | 120.0° | 120.0° |
H161 | C16 | C17 | H171 | 54.2° | 70.8° |
H161 | C16 | C17 | H172 | 65.2° | 49.3° |
H162 | C16 | C17 | H171 | 65.8° | 169.0° |
H162 | C16 | C17 | H172 | 174.8° | 70.9° |
H171 | C17 | C18 | H181 | 45.5° | 171.4° |
H171 | C17 | C18 | H182 | 74.1° | 50.9° |
H172 | C17 | C18 | H181 | 164.9° | 51.3° |
H172 | C17 | C18 | H182 | 45.3° | 69.2° |
H20 | C20 | C21 | H21 | 1.3° | 0.3° |
H241 | C24 | H242 | H243 | 120.0° | 120.1° |