V4T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C2 | doub | 1.22Å | 1.22Å | |
C | C1 | doub | 1.33Å | 1.52Å | |
C1 | C2 | sing | 1.47Å | 1.49Å | |
C2 | N | sing | 1.35Å | 1.34Å | |
C5 | C6 | sing | 1.53Å | 1.59Å | |
C5 | C4 | sing | 1.53Å | 1.52Å | |
C6 | O1 | sing | 1.42Å | 1.41Å | |
N | C3 | sing | 1.47Å | 1.47Å | |
N | C22 | sing | 1.47Å | 1.47Å | |
C3 | C4 | sing | 1.54Å | 1.52Å | |
C4 | N3 | sing | 1.45Å | 1.47Å | |
CL | C12 | sing | 1.74Å | 1.72Å | |
O1 | C7 | sing | 1.35Å | 1.38Å | |
C22 | C21 | sing | 1.53Å | 1.52Å | |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C21 | N3 | sing | 1.48Å | 1.47Å | |
N3 | C20 | sing | 1.37Å | 1.37Å | |
C7 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
F | C18 | sing | 1.35Å | 1.35Å | |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
C8 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
C8 | C9 | doub | 1.44Å | 1.43Å | Aromatic |
C20 | N2 | doub | 1.34Å | 1.37Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | C13 | sing | 1.48Å | 1.49Å | |
C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C14 | O2 | sing | 1.36Å | 1.35Å | |
N2 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
C9 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
C10 | F1 | sing | 1.35Å | 1.35Å | |
C19 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C16 | H6 | sing | 1.08Å | 1.08Å | |
C19 | H7 | sing | 1.08Å | 1.08Å | |
C21 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.09Å | 1.10Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C17 | H11 | sing | 1.08Å | 1.08Å | |
O2 | H12 | sing | 0.97Å | 0.95Å | |
C6 | H13 | sing | 1.09Å | 1.10Å | |
C6 | H14 | sing | 1.09Å | 1.10Å | |
C5 | H15 | sing | 1.09Å | 1.10Å | |
C5 | H16 | sing | 1.09Å | 1.10Å | |
C4 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.09Å | 1.10Å | |
C23 | H20 | sing | 1.09Å | 1.10Å | |
C | H21 | sing | 1.08Å | 1.08Å | |
C | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C2 | C1 | 117.8° | 120.0° |
O | C2 | N | 120.4° | 120.0° |
C | C1 | C2 | 109.5° | 120.0° |
C | C1 | H1 | 125.2° | 119.9° |
C1 | C | H21 | 120.0° | 120.0° |
C1 | C | H22 | 120.0° | 119.9° |
C1 | C2 | N | 121.7° | 120.0° |
C2 | C1 | H1 | 125.3° | 120.0° |
C2 | N | C3 | 120.3° | 121.0° |
C2 | N | C22 | 127.1° | 121.0° |
C6 | C5 | C4 | 107.4° | 107.9° |
C5 | C6 | O1 | 112.0° | 108.4° |
C5 | C6 | H13 | 108.8° | 109.7° |
C5 | C6 | H14 | 108.8° | 109.7° |
C6 | C5 | H15 | 110.0° | 109.7° |
C6 | C5 | H16 | 110.0° | 109.8° |
C5 | C4 | C3 | 111.9° | 107.3° |
C5 | C4 | N3 | 110.8° | 110.8° |
C4 | C5 | H15 | 110.0° | 109.8° |
C4 | C5 | H16 | 110.0° | 109.8° |
C5 | C4 | H17 | 107.2° | 109.4° |
C6 | O1 | C7 | 112.5° | 123.2° |
O1 | C6 | H13 | 108.8° | 109.7° |
O1 | C6 | H14 | 108.8° | 109.7° |
C3 | N | C22 | 112.4° | 118.0° |
N | C3 | C4 | 107.1° | 109.4° |
N | C3 | H3 | 110.1° | 109.5° |
N | C3 | H4 | 110.1° | 109.5° |
N | C22 | C21 | 108.6° | 107.9° |
N | C22 | C23 | 111.7° | 109.8° |
N | C22 | H10 | 107.9° | 109.9° |
C3 | C4 | N3 | 111.6° | 110.8° |
C4 | C3 | H3 | 110.1° | 109.4° |
C4 | C3 | H4 | 110.0° | 109.5° |
C3 | C4 | H17 | 107.2° | 109.4° |
C4 | N3 | C21 | 115.4° | 112.3° |
C4 | N3 | C20 | 123.3° | 117.4° |
N3 | C4 | H17 | 107.8° | 109.1° |
CL | C12 | C7 | 120.2° | 119.7° |
CL | C12 | C11 | 118.6° | 119.7° |
O1 | C7 | C12 | 124.1° | 116.4° |
O1 | C7 | C8 | 111.5° | 124.0° |
C21 | C22 | C23 | 113.9° | 109.8° |
C22 | C21 | N3 | 110.3° | 109.8° |
C22 | C21 | H8 | 109.2° | 109.4° |
C22 | C21 | H9 | 109.2° | 109.3° |
C21 | C22 | H10 | 107.3° | 109.8° |
C23 | C22 | H10 | 107.2° | 109.7° |
C22 | C23 | H18 | 109.5° | 109.5° |
C22 | C23 | H19 | 109.5° | 109.5° |
C22 | C23 | H20 | 109.5° | 109.5° |
C21 | N3 | C20 | 121.2° | 108.3° |
N3 | C21 | H8 | 109.3° | 109.4° |
N3 | C21 | H9 | 109.3° | 109.4° |
N3 | C20 | C8 | 122.6° | 126.7° |
N3 | C20 | N2 | 112.2° | 115.5° |
C12 | C7 | C8 | 122.3° | 118.8° |
C7 | C12 | C11 | 121.1° | 120.6° |
C7 | C8 | C20 | 127.9° | 130.6° |
C7 | C8 | C9 | 117.3° | 115.6° |
C12 | C11 | C13 | 120.7° | 120.2° |
C12 | C11 | C10 | 117.3° | 119.6° |
F | C18 | C17 | 119.4° | 120.1° |
F | C18 | C13 | 117.1° | 120.1° |
C17 | C18 | C13 | 123.5° | 119.9° |
C18 | C17 | C16 | 117.8° | 120.2° |
C18 | C17 | H11 | 121.1° | 119.9° |
C18 | C13 | C11 | 120.5° | 120.2° |
C18 | C13 | C14 | 117.7° | 119.7° |
C20 | C8 | C9 | 114.6° | 113.8° |
C8 | C20 | N2 | 123.8° | 116.8° |
C8 | C9 | C10 | 118.3° | 119.2° |
C8 | C9 | N1 | 121.9° | 117.3° |
C20 | N2 | C19 | 113.8° | 121.1° |
C17 | C16 | C15 | 121.5° | 120.3° |
C17 | C16 | H6 | 119.3° | 119.9° |
C16 | C17 | H11 | 121.1° | 119.9° |
C13 | C11 | C10 | 121.8° | 120.2° |
C11 | C13 | C14 | 121.7° | 120.2° |
C11 | C10 | C9 | 123.3° | 118.8° |
C11 | C10 | F1 | 119.9° | 120.6° |
C13 | C14 | C15 | 119.3° | 119.8° |
C13 | C14 | O2 | 117.0° | 120.1° |
C16 | C15 | C14 | 120.2° | 120.1° |
C16 | C15 | H5 | 119.9° | 120.0° |
C15 | C16 | H6 | 119.2° | 119.8° |
C15 | C14 | O2 | 123.6° | 120.1° |
C14 | C15 | H5 | 119.9° | 119.9° |
C14 | O2 | H12 | 109.5° | 114.0° |
N2 | C19 | N1 | 129.0° | 122.0° |
N2 | C19 | H7 | 115.5° | 119.0° |
C10 | C9 | N1 | 119.7° | 123.4° |
C9 | C10 | F1 | 116.8° | 120.6° |
C9 | N1 | C19 | 116.1° | 119.6° |
N1 | C19 | H7 | 115.5° | 119.0° |
H3 | C3 | H4 | 109.5° | 109.5° |
H8 | C21 | H9 | 109.4° | 109.4° |
H13 | C6 | H14 | 109.5° | 109.7° |
H15 | C5 | H16 | 109.5° | 109.8° |
H18 | C23 | H19 | 109.5° | 109.5° |
H18 | C23 | H20 | 109.5° | 109.5° |
H19 | C23 | H20 | 109.4° | 109.4° |
H21 | C | H22 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C2 | C1 | C | 56.9° | 4.7° |
O | C2 | C1 | N | 175.6° | 180.0° |
O | C2 | N | C3 | 6.4° | 174.7° |
O | C2 | N | C22 | 169.7° | 5.3° |
O | C2 | C1 | H1 | 123.1° | 175.1° |
C | C1 | C2 | H1 | 180.0° | 179.7° |
C | C1 | C2 | N | 118.7° | 175.3° |
C1 | C | H21 | H22 | 180.0° | 180.0° |
C1 | C2 | N | C3 | 178.1° | 5.3° |
C1 | C2 | N | C22 | 5.8° | 174.7° |
C2 | C1 | C | H21 | 180.0° | 180.0° |
C2 | C1 | C | H22 | 0.0° | 0.0° |
C2 | N | C3 | C22 | 176.6° | 180.0° |
C2 | N | C3 | C4 | 120.8° | 129.7° |
C2 | N | C22 | C21 | 120.4° | 127.4° |
C2 | N | C22 | C23 | 113.2° | 7.8° |
N | C2 | C1 | H1 | 61.3° | 5.0° |
C2 | N | C3 | H3 | 1.2° | 9.7° |
C2 | N | C3 | H4 | 119.5° | 110.3° |
C2 | N | C22 | H10 | 4.4° | 113.0° |
C6 | C5 | C4 | H15 | 119.7° | 119.6° |
C6 | C5 | C4 | H16 | 119.7° | 119.6° |
C5 | C6 | O1 | H13 | 120.4° | 119.7° |
C5 | C6 | O1 | H14 | 120.4° | 119.8° |
C6 | C5 | C4 | C3 | 153.6° | 120.2° |
C6 | C5 | C4 | N3 | 81.1° | 118.7° |
C5 | C6 | O1 | C7 | 103.2° | 69.7° |
C5 | C6 | H13 | H14 | 118.8° | 120.6° |
C6 | C5 | H15 | H16 | 120.9° | 120.7° |
C6 | C5 | C4 | H17 | 36.3° | 1.6° |
C4 | C5 | C6 | O1 | 54.9° | 83.1° |
C5 | C4 | C3 | N | 70.7° | 171.6° |
C5 | C4 | C3 | N3 | 124.9° | 121.1° |
C5 | C4 | C3 | H17 | 117.3° | 118.6° |
C5 | C4 | N3 | H17 | 117.1° | 120.5° |
C5 | C4 | N3 | C21 | 74.4° | 177.8° |
C5 | C4 | N3 | C20 | 109.2° | 55.7° |
C5 | C4 | C3 | H3 | 49.0° | 68.4° |
C5 | C4 | C3 | H4 | 169.7° | 51.6° |
C4 | C5 | C6 | H13 | 175.3° | 36.6° |
C4 | C5 | C6 | H14 | 65.5° | 157.1° |
C4 | C5 | H15 | H16 | 121.0° | 120.8° |
C6 | O1 | C7 | C12 | 82.9° | 105.3° |
C6 | O1 | C7 | C8 | 113.4° | 84.8° |
O1 | C6 | H13 | H14 | 118.8° | 120.5° |
O1 | C6 | C5 | H15 | 174.6° | 157.2° |
O1 | C6 | C5 | H16 | 64.8° | 36.5° |
N | C3 | C4 | H3 | 119.6° | 120.0° |
N | C3 | C4 | H4 | 119.6° | 120.0° |
N | C3 | C4 | N3 | 54.2° | 50.6° |
C3 | N | C22 | C21 | 63.2° | 52.6° |
C3 | N | C22 | C23 | 63.2° | 172.2° |
N | C3 | H3 | H4 | 121.1° | 120.1° |
C3 | N | C22 | H10 | 179.3° | 67.1° |
N | C3 | C4 | H17 | 172.0° | 69.8° |
C22 | N | C3 | C4 | 62.5° | 50.3° |
N | C22 | C21 | C23 | 125.1° | 119.6° |
N | C22 | C21 | H10 | 116.4° | 119.7° |
N | C22 | C23 | H10 | 117.9° | 120.8° |
N | C22 | C21 | N3 | 53.9° | 54.8° |
C22 | N | C3 | H3 | 177.8° | 170.3° |
C22 | N | C3 | H4 | 57.1° | 69.7° |
N | C22 | C21 | H8 | 174.1° | 65.3° |
N | C22 | C21 | H9 | 66.2° | 174.9° |
N | C22 | C23 | H18 | 180.0° | 53.9° |
N | C22 | C23 | H19 | 60.0° | 66.2° |
N | C22 | C23 | H20 | 60.0° | 173.9° |
C3 | C4 | N3 | H17 | 117.4° | 120.5° |
C3 | C4 | N3 | C21 | 51.1° | 58.9° |
C3 | C4 | N3 | C20 | 125.3° | 174.6° |
C4 | C3 | H3 | H4 | 121.1° | 120.0° |
C3 | C4 | C5 | H15 | 33.9° | 0.6° |
C3 | C4 | C5 | H16 | 86.8° | 120.1° |
C4 | N3 | C21 | C22 | 50.2° | 61.5° |
C4 | N3 | C21 | C20 | 176.4° | 131.2° |
C4 | N3 | C20 | C8 | 30.3° | 35.5° |
C4 | N3 | C20 | N2 | 136.8° | 156.1° |
N3 | C4 | C3 | H3 | 173.8° | 170.6° |
N3 | C4 | C3 | H4 | 65.4° | 69.5° |
C4 | N3 | C21 | H8 | 170.4° | 58.6° |
C4 | N3 | C21 | H9 | 69.9° | 178.5° |
N3 | C4 | C5 | H15 | 159.2° | 121.7° |
N3 | C4 | C5 | H16 | 38.5° | 1.0° |
CL | C12 | C7 | O1 | 22.0° | 20.8° |
CL | C12 | C7 | C11 | 178.5° | 179.9° |
CL | C12 | C7 | C8 | 176.0° | 168.7° |
CL | C12 | C11 | C13 | 6.4° | 6.6° |
CL | C12 | C11 | C10 | 178.3° | 173.4° |
O1 | C7 | C12 | C8 | 162.0° | 170.5° |
O1 | C7 | C12 | C11 | 156.5° | 159.3° |
O1 | C7 | C8 | C20 | 18.0° | 39.8° |
O1 | C7 | C8 | C9 | 158.0° | 140.6° |
C7 | O1 | C6 | H13 | 136.4° | 50.0° |
C7 | O1 | C6 | H14 | 17.2° | 170.5° |
C21 | C22 | C23 | H10 | 118.6° | 120.7° |
C22 | C21 | N3 | H8 | 120.1° | 120.1° |
C22 | C21 | N3 | H9 | 120.1° | 120.0° |
C22 | C21 | N3 | C20 | 126.2° | 167.3° |
C22 | C21 | H8 | H9 | 119.6° | 119.8° |
C21 | C22 | C23 | H18 | 56.5° | 64.6° |
C21 | C22 | C23 | H19 | 63.5° | 175.3° |
C21 | C22 | C23 | H20 | 176.5° | 55.4° |
C23 | C22 | C21 | N3 | 71.2° | 174.4° |
C23 | C22 | C21 | H8 | 49.0° | 54.3° |
C23 | C22 | C21 | H9 | 168.6° | 65.5° |
C22 | C23 | H18 | H19 | 120.0° | 120.0° |
C22 | C23 | H18 | H20 | 120.0° | 120.0° |
C22 | C23 | H19 | H20 | 120.0° | 120.0° |
C21 | N3 | C20 | C8 | 153.6° | 92.9° |
C21 | N3 | C20 | N2 | 39.4° | 75.5° |
N3 | C21 | H8 | H9 | 119.6° | 119.9° |
N3 | C21 | C22 | H10 | 170.3° | 64.9° |
C21 | N3 | C4 | H17 | 168.5° | 61.7° |
N3 | C20 | C8 | C7 | 28.7° | 44.3° |
N3 | C20 | C8 | N2 | 165.5° | 168.2° |
N3 | C20 | C8 | C9 | 155.2° | 135.2° |
N3 | C20 | N2 | C19 | 157.5° | 154.6° |
C20 | N3 | C21 | H8 | 6.1° | 72.6° |
C20 | N3 | C21 | H9 | 113.7° | 47.2° |
C20 | N3 | C4 | H17 | 7.8° | 64.8° |
C12 | C7 | C8 | C20 | 178.0° | 150.5° |
C12 | C7 | C8 | C9 | 6.0° | 29.1° |
C7 | C12 | C11 | C13 | 172.2° | 173.3° |
C7 | C12 | C11 | C10 | 3.2° | 6.7° |
C8 | C7 | C12 | C11 | 5.5° | 11.2° |
C7 | C8 | C20 | C9 | 176.1° | 179.6° |
C7 | C8 | C20 | N2 | 165.8° | 147.5° |
C7 | C8 | C9 | C10 | 4.4° | 30.7° |
C7 | C8 | C9 | N1 | 172.6° | 147.3° |
C12 | C11 | C13 | C18 | 80.4° | 89.7° |
C12 | C11 | C13 | C10 | 175.2° | 180.0° |
C12 | C11 | C13 | C14 | 101.3° | 90.0° |
C12 | C11 | C10 | C9 | 1.9° | 5.2° |
C12 | C11 | C10 | F1 | 178.5° | 174.8° |
F | C18 | C17 | C13 | 179.2° | 179.4° |
F | C18 | C17 | C16 | 179.2° | 180.0° |
F | C18 | C13 | C11 | 1.8° | 0.3° |
F | C18 | C13 | C14 | 179.8° | 180.0° |
F | C18 | C17 | H11 | 0.8° | 0.6° |
C18 | C17 | C16 | H11 | 180.0° | 179.4° |
C17 | C18 | C13 | C11 | 179.0° | 179.7° |
C17 | C18 | C13 | C14 | 0.6° | 0.5° |
C18 | C17 | C16 | C15 | 0.6° | 0.4° |
C18 | C17 | C16 | H6 | 179.4° | 179.8° |
C13 | C18 | C17 | C16 | 1.6° | 0.6° |
C18 | C13 | C11 | C14 | 178.3° | 179.7° |
C18 | C13 | C11 | C10 | 104.4° | 90.3° |
C18 | C13 | C14 | C15 | 1.3° | 0.3° |
C18 | C13 | C14 | O2 | 175.4° | 179.8° |
C13 | C18 | C17 | H11 | 178.4° | 180.0° |
C8 | C20 | N2 | C19 | 9.3° | 14.9° |
C20 | C8 | C9 | C10 | 179.0° | 149.0° |
C20 | C8 | C9 | N1 | 3.9° | 33.1° |
C9 | C8 | C20 | N2 | 10.3° | 33.0° |
C8 | C9 | C10 | C11 | 2.6° | 13.6° |
C8 | C9 | C10 | N1 | 177.1° | 177.8° |
C8 | C9 | C10 | F1 | 177.8° | 166.4° |
C8 | C9 | N1 | C19 | 2.4° | 14.3° |
C20 | N2 | C19 | N1 | 2.0° | 5.5° |
C20 | N2 | C19 | H7 | 178.0° | 174.4° |
C17 | C16 | C15 | H6 | 180.0° | 179.9° |
C17 | C16 | C15 | C14 | 1.2° | 0.1° |
C17 | C16 | C15 | H5 | 178.8° | 180.0° |
C11 | C13 | C14 | C15 | 177.1° | 180.0° |
C11 | C13 | C14 | O2 | 6.2° | 0.0° |
C13 | C11 | C10 | C9 | 173.5° | 174.8° |
C13 | C11 | C10 | F1 | 6.1° | 5.2° |
C10 | C11 | C13 | C14 | 73.9° | 90.0° |
C11 | C10 | C9 | F1 | 179.6° | 179.9° |
C11 | C10 | C9 | N1 | 174.5° | 164.2° |
C13 | C14 | C15 | C16 | 2.2° | 0.0° |
C13 | C14 | C15 | O2 | 176.4° | 180.0° |
C13 | C14 | C15 | H5 | 177.8° | 180.0° |
C13 | C14 | O2 | H12 | 180.0° | 90.0° |
C16 | C15 | C14 | H5 | 180.0° | 179.9° |
C16 | C15 | C14 | O2 | 174.2° | 180.0° |
C15 | C16 | C17 | H11 | 179.3° | 179.8° |
C14 | C15 | C16 | H6 | 178.8° | 179.9° |
C15 | C14 | O2 | H12 | 3.5° | 90.1° |
O2 | C14 | C15 | H5 | 5.8° | 0.1° |
N2 | C19 | N1 | C9 | 3.7° | 5.5° |
N2 | C19 | N1 | H7 | 180.0° | 180.0° |
C10 | C9 | N1 | C19 | 174.6° | 167.8° |
N1 | C9 | C10 | F1 | 5.1° | 15.8° |
C9 | N1 | C19 | H7 | 176.3° | 174.4° |
H1 | C1 | C | H21 | 0.0° | 0.2° |
H1 | C1 | C | H22 | 180.0° | 179.8° |
H3 | C3 | C4 | H17 | 68.4° | 50.2° |
H4 | C3 | C4 | H17 | 52.4° | 170.2° |
H5 | C15 | C16 | H6 | 1.2° | 0.2° |
H6 | C16 | C17 | H11 | 0.7° | 0.4° |
H8 | C21 | C22 | H10 | 69.6° | 175.0° |
H9 | C21 | C22 | H10 | 50.1° | 55.2° |
H10 | C22 | C23 | H18 | 62.1° | 174.7° |
H10 | C22 | C23 | H19 | 177.9° | 54.6° |
H10 | C22 | C23 | H20 | 58.0° | 65.3° |
H13 | C6 | C5 | H15 | 65.1° | 83.1° |
H13 | C6 | C5 | H16 | 55.6° | 156.2° |
H14 | C6 | C5 | H15 | 54.2° | 37.5° |
H14 | C6 | C5 | H16 | 174.8° | 83.2° |
H15 | C5 | C4 | H17 | 83.4° | 118.0° |
H16 | C5 | C4 | H17 | 155.9° | 121.3° |
H18 | C23 | H19 | H20 | 120.0° | 120.0° |