WDY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
C16 | C14 | sing | 1.46Å | 1.42Å | Aromatic |
C16 | N4 | doub | 1.30Å | 1.32Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C15 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
C15 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
C10 | C | sing | 1.47Å | 1.50Å | |
C | O | doub | 1.22Å | 1.23Å | |
C | N | sing | 1.35Å | 1.36Å | |
N | C1 | sing | 1.40Å | 1.42Å | |
C1 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.48Å | 1.47Å | |
N2 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
N1 | C6 | sing | 1.35Å | 1.33Å | Aromatic |
C5 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N3 | H2 | sing | 0.97Å | 1.00Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
C8 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
N | H8 | sing | 0.97Å | 1.00Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.08Å | 1.08Å | |
C2 | H12 | sing | 1.08Å | 1.08Å | |
C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C13 | C14 | 120.2° | 120.0° |
C13 | C12 | C11 | 120.6° | 120.7° |
C12 | C13 | H7 | 119.9° | 120.0° |
C13 | C12 | H10 | 119.7° | 119.6° |
C13 | C14 | C16 | 136.8° | 133.8° |
C13 | C14 | C15 | 119.1° | 119.9° |
C14 | C13 | H7 | 119.9° | 120.0° |
C14 | C16 | N4 | 111.5° | 107.7° |
C16 | C14 | C15 | 104.1° | 106.3° |
C14 | C16 | H11 | 124.2° | 126.2° |
C16 | N4 | N3 | 106.1° | 110.0° |
N4 | C16 | H11 | 124.3° | 126.1° |
C12 | C11 | C10 | 120.7° | 120.5° |
C12 | C11 | H9 | 119.6° | 119.7° |
C11 | C12 | H10 | 119.7° | 119.7° |
C14 | C15 | N3 | 106.8° | 106.8° |
C14 | C15 | C10 | 120.8° | 119.4° |
N4 | N3 | C15 | 111.5° | 109.2° |
N4 | N3 | H2 | 124.2° | 125.4° |
C11 | C10 | C15 | 118.7° | 119.6° |
C11 | C10 | C | 119.6° | 120.2° |
C10 | C11 | H9 | 119.7° | 119.8° |
N3 | C15 | C10 | 132.5° | 133.8° |
C15 | N3 | H2 | 124.2° | 125.4° |
C15 | C10 | C | 121.6° | 120.2° |
C10 | C | O | 120.6° | 120.0° |
C10 | C | N | 115.6° | 120.0° |
O | C | N | 123.9° | 120.0° |
C | N | C1 | 128.1° | 120.0° |
C | N | H8 | 116.0° | 120.0° |
N | C1 | C9 | 120.2° | 120.0° |
N | C1 | C2 | 120.0° | 120.0° |
C1 | N | H8 | 115.9° | 120.0° |
C9 | C1 | C2 | 119.8° | 120.0° |
C1 | C9 | C8 | 119.8° | 120.1° |
C1 | C9 | H13 | 120.1° | 119.9° |
C1 | C2 | C3 | 120.4° | 119.8° |
C1 | C2 | H12 | 119.8° | 120.1° |
C9 | C8 | C7 | 120.3° | 120.2° |
C9 | C8 | H6 | 119.8° | 119.9° |
C8 | C9 | H13 | 120.1° | 120.0° |
C2 | C3 | C7 | 119.3° | 119.9° |
C2 | C3 | C4 | 119.7° | 120.1° |
C3 | C2 | H12 | 119.8° | 120.1° |
C8 | C7 | C3 | 120.3° | 120.0° |
C8 | C7 | H5 | 119.8° | 120.0° |
C7 | C8 | H6 | 119.9° | 119.9° |
C7 | C3 | C4 | 121.0° | 120.0° |
C3 | C7 | H5 | 119.9° | 120.0° |
C3 | C4 | N2 | 123.1° | 126.0° |
C3 | C4 | C5 | 130.2° | 126.0° |
C4 | N2 | N1 | 111.4° | 108.2° |
N2 | C4 | C5 | 106.7° | 107.9° |
N2 | N1 | C6 | 105.4° | 108.1° |
N2 | N1 | H1 | 127.3° | 126.0° |
C4 | C5 | C6 | 105.2° | 107.8° |
C4 | C5 | H3 | 127.4° | 126.1° |
N1 | C6 | C5 | 111.3° | 108.0° |
C6 | N1 | H1 | 127.3° | 125.9° |
N1 | C6 | H4 | 124.3° | 126.0° |
C6 | C5 | H3 | 127.4° | 126.1° |
C5 | C6 | H4 | 124.4° | 126.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C13 | C14 | H7 | 180.0° | 180.0° |
C12 | C13 | C14 | C16 | 178.2° | 180.0° |
C13 | C12 | C11 | H10 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.6° | 0.0° |
C13 | C12 | C11 | C10 | 0.2° | 0.0° |
C13 | C12 | C11 | H9 | 179.8° | 180.0° |
C13 | C14 | C16 | C15 | 178.9° | 179.9° |
C13 | C14 | C16 | N4 | 178.6° | 179.7° |
C14 | C13 | C12 | C11 | 1.0° | 0.0° |
C13 | C14 | C15 | N3 | 178.8° | 180.0° |
C13 | C14 | C15 | C10 | 1.0° | 0.0° |
C14 | C13 | C12 | H10 | 179.0° | 179.9° |
C13 | C14 | C16 | H11 | 1.4° | 0.0° |
C14 | C16 | N4 | H11 | 180.0° | 179.7° |
C14 | C16 | N4 | N3 | 0.1° | 0.4° |
C16 | C14 | C15 | N3 | 0.4° | 0.0° |
C16 | C14 | C15 | C10 | 179.8° | 180.0° |
C16 | C14 | C13 | H7 | 1.8° | 0.1° |
N4 | C16 | C14 | C15 | 0.3° | 0.2° |
C16 | N4 | N3 | C15 | 0.1° | 0.4° |
C16 | N4 | N3 | H2 | 179.8° | 179.9° |
C12 | C11 | C10 | H9 | 180.0° | 180.0° |
C12 | C11 | C10 | C15 | 1.7° | 0.0° |
C12 | C11 | C10 | C | 174.8° | 180.0° |
C11 | C12 | C13 | H7 | 179.0° | 180.0° |
C14 | C15 | N3 | N4 | 0.3° | 0.2° |
C14 | C15 | C10 | C11 | 2.1° | 0.0° |
C14 | C15 | N3 | C10 | 179.7° | 180.0° |
C14 | C15 | C10 | C | 174.3° | 180.0° |
C14 | C15 | N3 | H2 | 179.6° | 179.9° |
C15 | C14 | C13 | H7 | 179.4° | 180.0° |
C15 | C14 | C16 | H11 | 179.7° | 180.0° |
N4 | N3 | C15 | H2 | 180.0° | 179.7° |
N4 | N3 | C15 | C10 | 179.9° | 179.7° |
N3 | N4 | C16 | H11 | 179.9° | 179.9° |
C11 | C10 | C15 | N3 | 177.6° | 180.0° |
C11 | C10 | C15 | C | 176.4° | 180.0° |
C11 | C10 | C | O | 10.8° | 180.0° |
C11 | C10 | C | N | 169.0° | 0.0° |
C10 | C11 | C12 | H10 | 179.8° | 179.9° |
N3 | C15 | C10 | C | 6.0° | 0.0° |
C15 | C10 | C | O | 172.8° | 0.0° |
C15 | C10 | C | N | 7.4° | 180.0° |
C10 | C15 | N3 | H2 | 0.1° | 0.1° |
C15 | C10 | C11 | H9 | 178.3° | 180.0° |
C10 | C | O | N | 179.7° | 180.0° |
C10 | C | N | C1 | 173.1° | 174.7° |
C10 | C | N | H8 | 6.9° | 5.3° |
C | C10 | C11 | H9 | 5.2° | 0.0° |
O | C | N | C1 | 7.2° | 5.3° |
O | C | N | H8 | 172.9° | 174.7° |
C | N | C1 | H8 | 180.0° | 180.0° |
C | N | C1 | C9 | 150.9° | 146.7° |
C | N | C1 | C2 | 31.7° | 33.5° |
N | C1 | C9 | C2 | 177.4° | 179.8° |
N | C1 | C9 | C8 | 176.9° | 180.0° |
N | C1 | C2 | C3 | 176.8° | 180.0° |
N | C1 | C2 | H12 | 3.1° | 0.0° |
N | C1 | C9 | H13 | 3.1° | 0.3° |
C1 | C9 | C8 | H13 | 180.0° | 179.7° |
C9 | C1 | C2 | C3 | 0.5° | 0.2° |
C1 | C9 | C8 | C7 | 0.2° | 0.0° |
C1 | C9 | C8 | H6 | 179.8° | 180.0° |
C9 | C1 | N | H8 | 29.1° | 33.3° |
C9 | C1 | C2 | H12 | 179.5° | 179.8° |
C2 | C1 | C9 | C8 | 0.5° | 0.2° |
C1 | C2 | C3 | H12 | 180.0° | 180.0° |
C1 | C2 | C3 | C7 | 0.2° | 0.0° |
C1 | C2 | C3 | C4 | 179.7° | 180.0° |
C2 | C1 | N | H8 | 148.3° | 146.5° |
C2 | C1 | C9 | H13 | 179.5° | 180.0° |
C9 | C8 | C7 | H6 | 180.0° | 179.9° |
C9 | C8 | C7 | C3 | 0.1° | 0.2° |
C9 | C8 | C7 | H5 | 179.9° | 180.0° |
C2 | C3 | C7 | C8 | 0.1° | 0.2° |
C2 | C3 | C7 | C4 | 179.5° | 180.0° |
C2 | C3 | C4 | N2 | 33.1° | 0.5° |
C2 | C3 | C4 | C5 | 146.2° | 179.9° |
C2 | C3 | C7 | H5 | 179.9° | 180.0° |
C8 | C7 | C3 | H5 | 180.0° | 179.8° |
C8 | C7 | C3 | C4 | 179.4° | 179.8° |
C7 | C8 | C9 | H13 | 179.8° | 179.8° |
C7 | C3 | C4 | N2 | 146.4° | 179.5° |
C7 | C3 | C4 | C5 | 34.3° | 0.1° |
C3 | C7 | C8 | H6 | 179.9° | 179.7° |
C7 | C3 | C2 | H12 | 179.8° | 180.0° |
C3 | C4 | N2 | C5 | 179.4° | 179.5° |
C3 | C4 | N2 | N1 | 179.3° | 179.8° |
C3 | C4 | C5 | C6 | 179.3° | 180.0° |
C3 | C4 | C5 | H3 | 0.7° | 0.1° |
C4 | C3 | C7 | H5 | 0.6° | 0.0° |
C4 | C3 | C2 | H12 | 0.3° | 0.0° |
C4 | N2 | N1 | C6 | 0.0° | 0.1° |
N2 | C4 | C5 | C6 | 0.1° | 0.4° |
C4 | N2 | N1 | H1 | 180.0° | 179.7° |
N2 | C4 | C5 | H3 | 179.9° | 179.6° |
N1 | N2 | C4 | C5 | 0.0° | 0.3° |
N2 | N1 | C6 | H1 | 180.0° | 179.8° |
N2 | N1 | C6 | C5 | 0.1° | 0.2° |
N2 | N1 | C6 | H4 | 180.0° | 179.8° |
C4 | C5 | C6 | N1 | 0.1° | 0.4° |
C4 | C5 | C6 | H3 | 180.0° | 179.9° |
C4 | C5 | C6 | H4 | 179.9° | 179.6° |
N1 | C6 | C5 | H4 | 180.0° | 180.0° |
N1 | C6 | C5 | H3 | 179.9° | 179.7° |
C5 | C6 | N1 | H1 | 179.9° | 180.0° |
H1 | N1 | C6 | H4 | 0.1° | 0.0° |
H3 | C5 | C6 | H4 | 0.1° | 0.3° |
H5 | C7 | C8 | H6 | 0.1° | 0.1° |
H6 | C8 | C9 | H13 | 0.2° | 0.3° |
H7 | C13 | C12 | H10 | 1.0° | 0.1° |
H9 | C11 | C12 | H10 | 0.1° | 0.1° |