WGW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.35Å | 1.34Å | |
N1 | C6 | sing | 1.34Å | 1.36Å | |
C2 | C3 | sing | 1.52Å | 1.41Å | |
C2 | O8 | doub | 1.21Å | 1.34Å | |
C3 | C4 | sing | 1.52Å | 1.40Å | |
C4 | N5 | doub | 1.30Å | 1.36Å | |
C4 | C9 | sing | 1.51Å | 1.50Å | |
N5 | C6 | sing | 1.34Å | 1.35Å | |
C6 | O7 | doub | 1.21Å | 1.32Å | |
C9 | C10 | sing | 1.51Å | 1.52Å | |
C10 | O11 | doub | 1.21Å | 1.24Å | |
C10 | N12 | sing | 1.35Å | 1.34Å | |
N12 | C13 | sing | 1.40Å | 1.40Å | |
C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
C13 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.35Å | Aromatic |
C14 | CL20 | sing | 1.74Å | 1.72Å | |
C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | CL19 | sing | 1.74Å | 1.72Å | |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N12 | H2 | sing | 0.97Å | 1.00Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 120.3° | 121.2° |
N1 | C2 | C3 | 120.2° | 116.9° |
N1 | C2 | O8 | 116.9° | 121.6° |
C2 | N1 | H1 | 119.9° | 119.4° |
N1 | C6 | N5 | 121.7° | 124.8° |
N1 | C6 | O7 | 115.2° | 117.6° |
C6 | N1 | H1 | 119.8° | 119.4° |
C3 | C2 | O8 | 122.8° | 121.5° |
C2 | C3 | C4 | 117.2° | 116.2° |
C2 | C3 | H5 | 107.5° | 108.1° |
C2 | C3 | H6 | 107.5° | 108.1° |
C3 | C4 | N5 | 120.9° | 118.0° |
C3 | C4 | C9 | 119.8° | 121.0° |
C4 | C3 | H5 | 107.5° | 108.1° |
C4 | C3 | H6 | 107.5° | 108.2° |
N5 | C4 | C9 | 118.9° | 121.0° |
C4 | N5 | C6 | 119.1° | 122.8° |
C4 | C9 | C10 | 105.2° | 109.5° |
C4 | C9 | H7 | 110.5° | 109.5° |
C4 | C9 | H8 | 110.6° | 109.4° |
N5 | C6 | O7 | 122.9° | 117.6° |
C9 | C10 | O11 | 121.7° | 120.0° |
C9 | C10 | N12 | 117.1° | 120.0° |
C10 | C9 | H7 | 110.6° | 109.5° |
C10 | C9 | H8 | 110.5° | 109.4° |
O11 | C10 | N12 | 121.1° | 120.0° |
C10 | N12 | C13 | 121.8° | 120.0° |
C10 | N12 | H2 | 119.1° | 120.0° |
N12 | C13 | C14 | 119.1° | 120.1° |
N12 | C13 | C18 | 123.1° | 120.1° |
C13 | N12 | H2 | 119.1° | 120.0° |
C14 | C13 | C18 | 117.8° | 119.8° |
C13 | C14 | C15 | 122.6° | 120.0° |
C13 | C14 | CL20 | 119.3° | 120.0° |
C13 | C18 | C17 | 119.6° | 119.9° |
C13 | C18 | H9 | 120.2° | 120.0° |
C15 | C14 | CL20 | 117.9° | 120.0° |
C14 | C15 | C16 | 119.1° | 120.1° |
C14 | C15 | H3 | 120.5° | 119.9° |
C15 | C16 | C17 | 120.5° | 120.1° |
C15 | C16 | CL19 | 118.5° | 119.9° |
C16 | C15 | H3 | 120.5° | 120.0° |
C17 | C16 | CL19 | 121.0° | 119.9° |
C16 | C17 | C18 | 120.3° | 120.1° |
C16 | C17 | H4 | 119.8° | 120.0° |
C18 | C17 | H4 | 119.8° | 119.9° |
C17 | C18 | H9 | 120.2° | 120.0° |
H5 | C3 | H6 | 109.5° | 107.8° |
H7 | C9 | H8 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N1 | C6 | H1 | 180.0° | 179.7° |
N1 | C2 | C3 | O8 | 175.3° | 180.0° |
N1 | C2 | C3 | C4 | 6.2° | 0.0° |
C2 | N1 | C6 | N5 | 7.3° | 0.0° |
C2 | N1 | C6 | O7 | 176.8° | 180.0° |
N1 | C2 | C3 | H5 | 127.3° | 121.7° |
N1 | C2 | C3 | H6 | 114.9° | 121.8° |
C6 | N1 | C2 | C3 | 0.7° | 0.0° |
C6 | N1 | C2 | O8 | 174.8° | 180.0° |
N1 | C6 | N5 | C4 | 6.4° | 0.0° |
N1 | C6 | N5 | O7 | 175.5° | 180.0° |
C2 | C3 | C4 | H5 | 121.1° | 121.8° |
C2 | C3 | C4 | H6 | 121.1° | 121.8° |
C2 | C3 | C4 | N5 | 7.1° | 0.0° |
C2 | C3 | C4 | C9 | 179.4° | 180.0° |
C3 | C2 | N1 | H1 | 179.3° | 179.7° |
C2 | C3 | H5 | H6 | 116.5° | 116.7° |
O8 | C2 | C3 | C4 | 178.5° | 180.0° |
O8 | C2 | N1 | H1 | 5.2° | 0.3° |
O8 | C2 | C3 | H5 | 57.4° | 58.2° |
O8 | C2 | C3 | H6 | 60.4° | 58.2° |
C3 | C4 | N5 | C9 | 172.3° | 180.0° |
C3 | C4 | N5 | C6 | 1.0° | 0.0° |
C3 | C4 | C9 | C10 | 97.1° | 180.0° |
C4 | C3 | H5 | H6 | 116.5° | 116.7° |
C3 | C4 | C9 | H7 | 143.6° | 60.0° |
C3 | C4 | C9 | H8 | 22.2° | 60.0° |
C4 | N5 | C6 | O7 | 178.1° | 180.0° |
N5 | C4 | C9 | C10 | 75.3° | 0.0° |
N5 | C4 | C3 | H5 | 128.3° | 121.8° |
N5 | C4 | C3 | H6 | 114.0° | 121.8° |
N5 | C4 | C9 | H7 | 44.0° | 120.0° |
N5 | C4 | C9 | H8 | 165.3° | 120.0° |
C9 | C4 | N5 | C6 | 173.4° | 180.0° |
C4 | C9 | C10 | H7 | 119.3° | 120.1° |
C4 | C9 | C10 | H8 | 119.3° | 120.0° |
C4 | C9 | C10 | O11 | 12.2° | 0.1° |
C4 | C9 | C10 | N12 | 169.4° | 180.0° |
C9 | C4 | C3 | H5 | 59.5° | 58.3° |
C9 | C4 | C3 | H6 | 58.3° | 58.2° |
C4 | C9 | H7 | H8 | 122.0° | 120.0° |
N5 | C6 | N1 | H1 | 172.7° | 179.7° |
O7 | C6 | N1 | H1 | 3.2° | 0.3° |
C9 | C10 | O11 | N12 | 178.3° | 180.0° |
C9 | C10 | N12 | C13 | 170.6° | 175.6° |
C9 | C10 | N12 | H2 | 9.4° | 4.5° |
C10 | C9 | H7 | H8 | 122.0° | 120.0° |
O11 | C10 | N12 | C13 | 7.8° | 4.5° |
O11 | C10 | N12 | H2 | 172.2° | 175.4° |
O11 | C10 | C9 | H7 | 107.1° | 120.0° |
O11 | C10 | C9 | H8 | 131.6° | 120.0° |
C10 | N12 | C13 | H2 | 180.0° | 179.9° |
C10 | N12 | C13 | C14 | 153.7° | 145.0° |
C10 | N12 | C13 | C18 | 23.9° | 34.6° |
N12 | C10 | C9 | H7 | 71.3° | 60.0° |
N12 | C10 | C9 | H8 | 50.1° | 60.0° |
N12 | C13 | C14 | C18 | 177.8° | 179.7° |
N12 | C13 | C14 | C15 | 176.8° | 180.0° |
N12 | C13 | C14 | CL20 | 1.6° | 0.1° |
N12 | C13 | C18 | C17 | 178.0° | 179.9° |
N12 | C13 | C18 | H9 | 2.1° | 0.0° |
C13 | C14 | C15 | CL20 | 175.3° | 179.9° |
C13 | C14 | C15 | C16 | 1.3° | 0.0° |
C14 | C13 | C18 | C17 | 0.3° | 0.3° |
C14 | C13 | N12 | H2 | 26.3° | 35.1° |
C13 | C14 | C15 | H3 | 178.8° | 179.7° |
C14 | C13 | C18 | H9 | 179.7° | 179.7° |
C18 | C13 | C14 | C15 | 0.9° | 0.3° |
C18 | C13 | C14 | CL20 | 176.2° | 179.7° |
C13 | C18 | C17 | C16 | 1.2° | 0.0° |
C13 | C18 | C17 | H9 | 180.0° | 180.0° |
C18 | C13 | N12 | H2 | 156.1° | 145.3° |
C13 | C18 | C17 | H4 | 178.8° | 179.9° |
C14 | C15 | C16 | H3 | 180.0° | 179.8° |
C14 | C15 | C16 | C17 | 0.4° | 0.3° |
C14 | C15 | C16 | CL19 | 178.1° | 179.7° |
CL20 | C14 | C15 | C16 | 176.6° | 180.0° |
CL20 | C14 | C15 | H3 | 3.4° | 0.2° |
C15 | C16 | C17 | CL19 | 178.4° | 180.0° |
C15 | C16 | C17 | C18 | 0.8° | 0.3° |
C15 | C16 | C17 | H4 | 179.2° | 179.8° |
C16 | C17 | C18 | H4 | 180.0° | 179.9° |
C17 | C16 | C15 | H3 | 179.7° | 180.0° |
C16 | C17 | C18 | H9 | 178.9° | 180.0° |
CL19 | C16 | C17 | C18 | 179.2° | 179.7° |
CL19 | C16 | C15 | H3 | 1.9° | 0.1° |
CL19 | C16 | C17 | H4 | 0.7° | 0.3° |
H4 | C17 | C18 | H9 | 1.1° | 0.1° |