WLF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | N02 | sing | 1.46Å | 1.48Å | |
C01 | C03 | sing | 1.54Å | 1.52Å | |
C01 | C04 | sing | 1.55Å | 1.51Å | |
C01 | C05 | sing | 1.51Å | 1.52Å | |
N02 | C06 | sing | 1.35Å | 1.48Å | |
C03 | C07 | sing | 1.54Å | 1.54Å | |
C04 | C08 | sing | 1.55Å | 1.48Å | |
C07 | C08 | sing | 1.54Å | 1.52Å | |
C05 | O09 | doub | 1.21Å | 1.28Å | |
C05 | O10 | sing | 1.34Å | 1.24Å | |
C06 | N11 | sing | 1.35Å | 1.43Å | |
C06 | O12 | doub | 1.22Å | 1.25Å | |
N11 | C13 | sing | 1.40Å | 1.45Å | |
C13 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
C13 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
C14 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | C17 | sing | 1.51Å | 1.51Å | |
C15 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
C17 | F20 | sing | 1.40Å | 1.33Å | |
C17 | F21 | sing | 1.40Å | 1.35Å | |
C17 | F22 | sing | 1.40Å | 1.36Å | |
C19 | CL23 | sing | 1.74Å | 1.75Å | |
C04 | H27 | sing | 1.09Å | 1.10Å | |
C04 | H28 | sing | 1.09Å | 1.10Å | |
C07 | H30 | sing | 1.09Å | 1.10Å | |
C07 | H29 | sing | 1.09Å | 1.10Å | |
C15 | H35 | sing | 1.08Å | 1.08Å | |
C16 | H36 | sing | 1.08Å | 1.08Å | |
C18 | H37 | sing | 1.08Å | 1.08Å | |
N02 | H24 | sing | 0.97Å | 1.00Å | |
C03 | H25 | sing | 1.09Å | 1.10Å | |
C03 | H26 | sing | 1.09Å | 1.10Å | |
C08 | H31 | sing | 1.09Å | 1.10Å | |
C08 | H32 | sing | 1.09Å | 1.10Å | |
O10 | H1 | sing | 0.97Å | 0.95Å | |
N11 | H34 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N02 | C01 | C03 | 101.9° | 110.5° |
N02 | C01 | C04 | 111.0° | 110.5° |
N02 | C01 | C05 | 114.3° | 110.4° |
C01 | N02 | C06 | 127.1° | 120.0° |
C01 | N02 | H24 | 116.4° | 120.0° |
C03 | C01 | C04 | 102.5° | 104.2° |
C03 | C01 | C05 | 115.8° | 110.5° |
C01 | C03 | C07 | 102.0° | 106.6° |
C01 | C03 | H25 | 111.3° | 110.0° |
C01 | C03 | H26 | 111.3° | 110.0° |
C04 | C01 | C05 | 110.4° | 110.6° |
C01 | C04 | C08 | 106.7° | 102.8° |
C01 | C04 | H27 | 110.1° | 110.8° |
C01 | C04 | H28 | 110.2° | 110.7° |
C01 | C05 | O09 | 121.2° | 120.0° |
C01 | C05 | O10 | 121.3° | 120.0° |
N02 | C06 | N11 | 117.8° | 120.0° |
N02 | C06 | O12 | 121.7° | 120.0° |
C06 | N02 | H24 | 116.5° | 119.9° |
C03 | C07 | C08 | 106.4° | 106.6° |
C03 | C07 | H30 | 110.2° | 110.0° |
C03 | C07 | H29 | 110.2° | 110.1° |
C07 | C03 | H25 | 111.3° | 110.1° |
C07 | C03 | H26 | 111.3° | 110.0° |
C04 | C08 | C07 | 105.7° | 104.2° |
C08 | C04 | H27 | 110.2° | 110.7° |
C08 | C04 | H28 | 110.2° | 110.7° |
C04 | C08 | H31 | 110.4° | 110.5° |
C04 | C08 | H32 | 110.4° | 110.5° |
C08 | C07 | H30 | 110.2° | 110.0° |
C08 | C07 | H29 | 110.2° | 110.1° |
C07 | C08 | H31 | 110.4° | 110.5° |
C07 | C08 | H32 | 110.4° | 110.5° |
O09 | C05 | O10 | 117.5° | 120.0° |
C05 | O10 | H1 | 109.5° | 117.0° |
N11 | C06 | O12 | 120.5° | 120.0° |
C06 | N11 | C13 | 121.5° | 120.0° |
C06 | N11 | H34 | 119.2° | 120.0° |
N11 | C13 | C14 | 124.1° | 120.1° |
N11 | C13 | C15 | 114.0° | 120.0° |
C13 | N11 | H34 | 119.2° | 120.0° |
C14 | C13 | C15 | 121.8° | 119.9° |
C13 | C14 | C16 | 119.5° | 119.9° |
C13 | C14 | C17 | 124.0° | 120.0° |
C13 | C15 | C18 | 117.5° | 120.0° |
C13 | C15 | H35 | 121.2° | 120.1° |
C16 | C14 | C17 | 116.5° | 120.0° |
C14 | C16 | C19 | 118.7° | 120.1° |
C14 | C16 | H36 | 120.7° | 120.0° |
C14 | C17 | F20 | 110.5° | 109.5° |
C14 | C17 | F21 | 108.5° | 109.5° |
C14 | C17 | F22 | 111.8° | 109.5° |
C15 | C18 | C19 | 121.1° | 120.0° |
C18 | C15 | H35 | 121.3° | 120.0° |
C15 | C18 | H37 | 119.4° | 120.0° |
C16 | C19 | C18 | 121.3° | 120.1° |
C16 | C19 | CL23 | 117.9° | 120.0° |
C19 | C16 | H36 | 120.7° | 119.9° |
C18 | C19 | CL23 | 120.8° | 119.9° |
C19 | C18 | H37 | 119.4° | 120.0° |
F20 | C17 | F21 | 109.1° | 109.5° |
F20 | C17 | F22 | 111.4° | 109.5° |
F21 | C17 | F22 | 105.4° | 109.4° |
H27 | C04 | H28 | 109.5° | 110.8° |
H30 | C07 | H29 | 109.5° | 110.0° |
H25 | C03 | H26 | 109.5° | 110.1° |
H31 | C08 | H32 | 109.5° | 110.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N02 | C01 | C03 | C04 | 114.9° | 118.6° |
N02 | C01 | C03 | C05 | 124.7° | 122.5° |
N02 | C01 | C04 | C05 | 127.9° | 122.6° |
C01 | N02 | C06 | H24 | 180.0° | 180.0° |
N02 | C01 | C03 | C07 | 75.4° | 95.0° |
N02 | C01 | C04 | C08 | 69.7° | 80.7° |
N02 | C01 | C05 | O09 | 23.1° | 145.7° |
N02 | C01 | C05 | O10 | 157.9° | 34.3° |
C01 | N02 | C06 | N11 | 0.7° | 180.0° |
C01 | N02 | C06 | O12 | 177.8° | 0.0° |
N02 | C01 | C04 | H27 | 49.9° | 37.6° |
N02 | C01 | C04 | H28 | 170.8° | 161.0° |
N02 | C01 | C03 | H25 | 165.8° | 145.7° |
N02 | C01 | C03 | H26 | 43.4° | 24.2° |
C03 | C01 | C04 | C05 | 124.0° | 118.7° |
C03 | C01 | N02 | C06 | 165.4° | 180.0° |
C01 | C03 | C07 | H25 | 118.8° | 119.3° |
C01 | C03 | C07 | H26 | 118.8° | 119.2° |
C03 | C01 | C04 | C08 | 38.5° | 37.9° |
C01 | C03 | C07 | C08 | 27.5° | 0.0° |
C03 | C01 | C05 | O09 | 141.2° | 23.2° |
C03 | C01 | C05 | O10 | 39.9° | 156.9° |
C03 | C01 | C04 | H27 | 158.0° | 156.3° |
C03 | C01 | C04 | H28 | 81.1° | 80.3° |
C01 | C03 | C07 | H30 | 147.0° | 119.3° |
C01 | C03 | C07 | H29 | 92.0° | 119.3° |
C03 | C01 | N02 | H24 | 14.6° | 0.0° |
C01 | C03 | H25 | H26 | 123.5° | 121.4° |
C04 | C01 | N02 | C06 | 56.8° | 65.3° |
C04 | C01 | C03 | C07 | 39.5° | 23.6° |
C01 | C04 | C08 | H27 | 119.5° | 118.3° |
C01 | C04 | C08 | H28 | 119.6° | 118.3° |
C01 | C04 | C08 | C07 | 20.9° | 37.9° |
C04 | C01 | C05 | O09 | 102.9° | 91.6° |
C04 | C01 | C05 | O10 | 76.1° | 88.3° |
C01 | C04 | H27 | H28 | 121.3° | 123.3° |
C04 | C01 | N02 | H24 | 123.2° | 114.8° |
C04 | C01 | C03 | H25 | 79.3° | 95.7° |
C04 | C01 | C03 | H26 | 158.3° | 142.9° |
C01 | C04 | C08 | H31 | 98.5° | 80.7° |
C01 | C04 | C08 | H32 | 140.3° | 156.6° |
C05 | C01 | N02 | C06 | 68.9° | 57.5° |
C05 | C01 | C03 | C07 | 159.9° | 142.5° |
C05 | C01 | C04 | C08 | 162.4° | 156.7° |
C01 | C05 | O09 | O10 | 179.0° | 179.9° |
C05 | C01 | C04 | H27 | 78.0° | 85.0° |
C05 | C01 | C04 | H28 | 42.9° | 38.4° |
C05 | C01 | N02 | H24 | 111.0° | 122.5° |
C05 | C01 | C03 | H25 | 41.1° | 23.2° |
C05 | C01 | C03 | H26 | 81.3° | 98.3° |
C01 | C05 | O10 | H1 | 179.0° | 179.9° |
N02 | C06 | N11 | O12 | 178.5° | 180.0° |
N02 | C06 | N11 | C13 | 178.4° | 175.5° |
N02 | C06 | N11 | H34 | 1.6° | 4.5° |
C03 | C07 | C08 | C04 | 4.5° | 23.6° |
C03 | C07 | C08 | H30 | 119.5° | 119.3° |
C03 | C07 | C08 | H29 | 119.5° | 119.4° |
C03 | C07 | H30 | H29 | 121.4° | 121.4° |
C07 | C03 | H25 | H26 | 123.5° | 121.5° |
C03 | C07 | C08 | H31 | 123.9° | 95.1° |
C03 | C07 | C08 | H32 | 114.9° | 142.3° |
C04 | C08 | C07 | H31 | 119.4° | 118.7° |
C04 | C08 | C07 | H32 | 119.4° | 118.7° |
C08 | C04 | H27 | H28 | 121.3° | 123.3° |
C04 | C08 | C07 | H30 | 124.0° | 95.7° |
C04 | C08 | C07 | H29 | 115.0° | 142.9° |
C04 | C08 | H31 | H32 | 121.7° | 122.7° |
C07 | C08 | C04 | H27 | 140.4° | 156.3° |
C07 | C08 | C04 | H28 | 98.7° | 80.4° |
C08 | C07 | H30 | H29 | 121.4° | 121.4° |
C08 | C07 | C03 | H25 | 91.3° | 119.3° |
C08 | C07 | C03 | H26 | 146.2° | 119.2° |
C07 | C08 | H31 | H32 | 121.8° | 122.6° |
O09 | C05 | O10 | H1 | 0.0° | 0.0° |
C06 | N11 | C13 | H34 | 180.0° | 180.0° |
C06 | N11 | C13 | C14 | 93.1° | 145.0° |
C06 | N11 | C13 | C15 | 88.0° | 34.7° |
N11 | C06 | N02 | H24 | 179.2° | 0.0° |
O12 | C06 | N11 | C13 | 3.1° | 4.5° |
O12 | C06 | N02 | H24 | 2.3° | 179.9° |
O12 | C06 | N11 | H34 | 176.9° | 175.5° |
N11 | C13 | C14 | C15 | 178.8° | 179.7° |
N11 | C13 | C14 | C16 | 179.3° | 179.7° |
N11 | C13 | C14 | C17 | 1.8° | 0.2° |
N11 | C13 | C15 | C18 | 178.9° | 179.7° |
N11 | C13 | C15 | H35 | 1.1° | 0.3° |
C13 | C14 | C16 | C17 | 178.9° | 180.0° |
C14 | C13 | C15 | C18 | 2.2° | 0.0° |
C13 | C14 | C16 | C19 | 1.1° | 0.0° |
C13 | C14 | C17 | F20 | 19.4° | 180.0° |
C13 | C14 | C17 | F21 | 100.2° | 60.0° |
C13 | C14 | C17 | F22 | 144.1° | 59.9° |
C14 | C13 | C15 | H35 | 177.8° | 180.0° |
C13 | C14 | C16 | H36 | 178.9° | 180.0° |
C14 | C13 | N11 | H34 | 86.9° | 34.9° |
C15 | C13 | C14 | C16 | 0.5° | 0.0° |
C15 | C13 | C14 | C17 | 179.4° | 180.0° |
C13 | C15 | C18 | H35 | 180.0° | 180.0° |
C13 | C15 | C18 | C19 | 2.2° | 0.0° |
C13 | C15 | C18 | H37 | 177.9° | 180.0° |
C15 | C13 | N11 | H34 | 92.0° | 145.3° |
C14 | C16 | C19 | H36 | 180.0° | 180.0° |
C14 | C16 | C19 | C18 | 1.2° | 0.0° |
C16 | C14 | C17 | F20 | 161.8° | 0.0° |
C16 | C14 | C17 | F21 | 78.7° | 120.0° |
C16 | C14 | C17 | F22 | 37.1° | 120.0° |
C14 | C16 | C19 | CL23 | 179.5° | 180.0° |
C17 | C14 | C16 | C19 | 177.8° | 180.0° |
C14 | C17 | F20 | F21 | 119.2° | 120.0° |
C14 | C17 | F20 | F22 | 124.9° | 120.0° |
C14 | C17 | F21 | F22 | 119.9° | 120.0° |
C17 | C14 | C16 | H36 | 2.2° | 0.0° |
C15 | C18 | C19 | C16 | 0.5° | 0.0° |
C15 | C18 | C19 | H37 | 180.0° | 180.0° |
C15 | C18 | C19 | CL23 | 177.7° | 180.0° |
C16 | C19 | C18 | CL23 | 178.3° | 179.9° |
C16 | C19 | C18 | H37 | 179.5° | 180.0° |
C19 | C18 | C15 | H35 | 177.8° | 180.0° |
C18 | C19 | C16 | H36 | 178.9° | 180.0° |
F20 | C17 | F21 | F22 | 119.7° | 120.0° |
CL23 | C19 | C16 | H36 | 0.5° | 0.1° |
CL23 | C19 | C18 | H37 | 2.2° | 0.1° |
H27 | C04 | C08 | H31 | 21.0° | 37.6° |
H27 | C04 | C08 | H32 | 100.1° | 85.1° |
H28 | C04 | C08 | H31 | 141.9° | 161.0° |
H28 | C04 | C08 | H32 | 20.7° | 38.3° |
H30 | C07 | C03 | H25 | 28.2° | 0.0° |
H30 | C07 | C03 | H26 | 94.3° | 121.5° |
H30 | C07 | C08 | H31 | 116.6° | 145.6° |
H30 | C07 | C08 | H32 | 4.6° | 23.0° |
H29 | C07 | C03 | H25 | 149.2° | 121.4° |
H29 | C07 | C03 | H26 | 26.7° | 0.1° |
H29 | C07 | C08 | H31 | 4.4° | 24.3° |
H29 | C07 | C08 | H32 | 125.6° | 98.4° |
H35 | C15 | C18 | H37 | 2.1° | 0.0° |