V1F
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
C31 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
C31 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
C32 | C30 | sing | 1.38Å | 1.42Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
C30 | C24 | sing | 1.51Å | 1.51Å | |
C30 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
C24 | C21 | sing | 1.53Å | 1.56Å | |
C15 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
C15 | C14 | sing | 1.51Å | 1.47Å | |
C28 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
C14 | N25 | sing | 1.47Å | 1.44Å | |
C21 | S11 | sing | 1.81Å | 1.84Å | |
O23 | S11 | doub | 1.42Å | 1.55Å | |
N25 | C6 | sing | 1.40Å | 1.40Å | |
S11 | C1 | sing | 1.76Å | 1.81Å | |
S11 | O22 | doub | 1.42Å | 1.53Å | |
C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
F26 | C5 | sing | 1.35Å | 1.31Å | |
C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C2 | F13 | sing | 1.35Å | 1.36Å | |
C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C4 | S7 | sing | 1.76Å | 1.81Å | |
C3 | F12 | sing | 1.35Å | 1.36Å | |
N10 | S7 | sing | 1.66Å | 1.71Å | |
O9 | S7 | doub | 1.42Å | 1.51Å | |
S7 | O8 | doub | 1.42Å | 1.49Å | |
N10 | H1 | sing | 0.97Å | 1.00Å | |
N10 | H2 | sing | 0.97Å | 1.00Å | |
C21 | H3 | sing | 1.09Å | 1.10Å | |
C21 | H4 | sing | 1.09Å | 1.10Å | |
C24 | H5 | sing | 1.09Å | 1.10Å | |
C24 | H6 | sing | 1.09Å | 1.10Å | |
C29 | H7 | sing | 1.08Å | 1.08Å | |
C28 | H8 | sing | 1.08Å | 1.08Å | |
C32 | H9 | sing | 1.08Å | 1.08Å | |
C31 | H10 | sing | 1.08Å | 1.08Å | |
C27 | H11 | sing | 1.08Å | 1.08Å | |
N25 | H12 | sing | 1.01Å | 1.00Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.08Å | 1.08Å | |
C19 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H17 | sing | 1.08Å | 1.08Å | |
C17 | H18 | sing | 1.08Å | 1.08Å | |
C16 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C17 | C16 | 120.5° | 120.0° |
C17 | C18 | C19 | 120.6° | 120.0° |
C17 | C18 | H17 | 119.7° | 120.0° |
C18 | C17 | H18 | 119.8° | 120.0° |
C17 | C16 | C15 | 119.0° | 120.0° |
C16 | C17 | H18 | 119.8° | 120.0° |
C17 | C16 | H19 | 120.5° | 120.0° |
C18 | C19 | C20 | 119.4° | 120.0° |
C18 | C19 | H16 | 120.3° | 120.0° |
C19 | C18 | H17 | 119.7° | 120.0° |
C16 | C15 | C20 | 121.1° | 120.0° |
C16 | C15 | C14 | 120.3° | 120.0° |
C15 | C16 | H19 | 120.5° | 120.0° |
C32 | C31 | C27 | 120.0° | 120.0° |
C31 | C32 | C30 | 122.5° | 120.0° |
C31 | C32 | H9 | 118.7° | 120.0° |
C32 | C31 | H10 | 120.0° | 120.0° |
C31 | C27 | C28 | 117.8° | 120.0° |
C27 | C31 | H10 | 120.0° | 120.0° |
C31 | C27 | H11 | 121.1° | 120.0° |
C32 | C30 | C24 | 119.3° | 120.0° |
C32 | C30 | C29 | 118.0° | 120.0° |
C30 | C32 | H9 | 118.7° | 120.0° |
C19 | C20 | C15 | 119.3° | 120.0° |
C19 | C20 | H15 | 120.3° | 120.0° |
C20 | C19 | H16 | 120.3° | 120.0° |
C27 | C28 | C29 | 122.6° | 120.0° |
C27 | C28 | H8 | 118.7° | 120.0° |
C28 | C27 | H11 | 121.1° | 120.0° |
C24 | C30 | C29 | 122.7° | 120.0° |
C30 | C24 | C21 | 124.1° | 109.5° |
C30 | C24 | H5 | 105.7° | 109.5° |
C30 | C24 | H6 | 105.7° | 109.4° |
C30 | C29 | C28 | 119.0° | 120.0° |
C30 | C29 | H7 | 120.5° | 120.0° |
C24 | C21 | S11 | 119.0° | 109.5° |
C24 | C21 | H3 | 107.0° | 109.5° |
C24 | C21 | H4 | 107.0° | 109.4° |
C21 | C24 | H5 | 105.7° | 109.5° |
C21 | C24 | H6 | 105.7° | 109.5° |
C20 | C15 | C14 | 118.5° | 120.0° |
C15 | C20 | H15 | 120.4° | 120.0° |
C15 | C14 | N25 | 107.5° | 109.4° |
C15 | C14 | H13 | 109.9° | 109.5° |
C15 | C14 | H14 | 110.0° | 109.5° |
C28 | C29 | H7 | 120.5° | 120.0° |
C29 | C28 | H8 | 118.7° | 120.0° |
C14 | N25 | C6 | 119.9° | 111.0° |
C14 | N25 | H12 | 106.8° | 111.0° |
N25 | C14 | H13 | 110.0° | 109.4° |
N25 | C14 | H14 | 110.0° | 109.5° |
C21 | S11 | O23 | 108.3° | 110.6° |
C21 | S11 | C1 | 110.0° | 104.5° |
C21 | S11 | O22 | 110.7° | 110.5° |
S11 | C21 | H3 | 107.1° | 109.5° |
S11 | C21 | H4 | 107.0° | 109.5° |
O23 | S11 | C1 | 110.7° | 104.3° |
O23 | S11 | O22 | 99.6° | 121.0° |
N25 | C6 | C1 | 118.6° | 120.0° |
N25 | C6 | C5 | 122.4° | 120.1° |
C6 | N25 | H12 | 106.8° | 111.0° |
C1 | S11 | O22 | 116.9° | 104.2° |
S11 | C1 | C6 | 126.6° | 120.0° |
S11 | C1 | C2 | 114.9° | 120.0° |
C1 | C6 | C5 | 118.9° | 119.9° |
C6 | C1 | C2 | 118.4° | 120.0° |
C6 | C5 | F26 | 121.6° | 120.0° |
C6 | C5 | C4 | 122.8° | 120.0° |
C1 | C2 | F13 | 120.4° | 120.0° |
C1 | C2 | C3 | 121.0° | 120.0° |
F26 | C5 | C4 | 115.5° | 120.0° |
C5 | C4 | C3 | 116.4° | 120.0° |
C5 | C4 | S7 | 125.3° | 120.0° |
F13 | C2 | C3 | 118.5° | 120.0° |
C2 | C3 | C4 | 122.2° | 120.1° |
C2 | C3 | F12 | 118.5° | 120.0° |
C3 | C4 | S7 | 118.2° | 120.0° |
C4 | C3 | F12 | 119.2° | 119.9° |
C4 | S7 | N10 | 112.6° | 107.2° |
C4 | S7 | O9 | 111.7° | 106.4° |
C4 | S7 | O8 | 102.2° | 106.4° |
N10 | S7 | O9 | 106.3° | 106.4° |
N10 | S7 | O8 | 111.7° | 106.4° |
S7 | N10 | H1 | 109.5° | 120.0° |
S7 | N10 | H2 | 109.5° | 120.0° |
O9 | S7 | O8 | 112.6° | 123.1° |
H1 | N10 | H2 | 109.5° | 120.0° |
H3 | C21 | H4 | 109.5° | 109.4° |
H5 | C24 | H6 | 109.5° | 109.5° |
H13 | C14 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C17 | C16 | H18 | 180.0° | 179.7° |
C17 | C18 | C19 | H17 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 1.9° | 0.6° |
C17 | C18 | C19 | C20 | 1.4° | 0.1° |
C17 | C18 | C19 | H16 | 178.6° | 180.0° |
C18 | C17 | C16 | H19 | 178.1° | 180.0° |
C16 | C17 | C18 | C19 | 0.2° | 0.3° |
C17 | C16 | C15 | H19 | 180.0° | 179.3° |
C17 | C16 | C15 | C20 | 2.7° | 0.7° |
C17 | C16 | C15 | C14 | 179.2° | 179.7° |
C16 | C17 | C18 | H17 | 179.8° | 179.7° |
C18 | C19 | C20 | H16 | 180.0° | 179.9° |
C18 | C19 | C20 | C15 | 0.7° | 0.0° |
C18 | C19 | C20 | H15 | 179.4° | 180.0° |
C19 | C18 | C17 | H18 | 179.8° | 180.0° |
C16 | C15 | C20 | C19 | 1.4° | 0.4° |
C16 | C15 | C20 | C14 | 178.2° | 179.6° |
C16 | C15 | C14 | N25 | 114.1° | 90.4° |
C16 | C15 | C14 | H13 | 126.2° | 149.7° |
C16 | C15 | C14 | H14 | 5.6° | 29.7° |
C16 | C15 | C20 | H15 | 178.6° | 179.7° |
C15 | C16 | C17 | H18 | 178.2° | 179.6° |
C32 | C31 | C27 | H10 | 180.0° | 179.9° |
C31 | C32 | C30 | H9 | 180.0° | 180.0° |
C32 | C31 | C27 | C28 | 2.5° | 0.4° |
C31 | C32 | C30 | C24 | 179.8° | 180.0° |
C31 | C32 | C30 | C29 | 0.2° | 0.2° |
C32 | C31 | C27 | H11 | 177.4° | 180.0° |
C27 | C31 | C32 | C30 | 1.9° | 0.1° |
C31 | C27 | C28 | H11 | 180.0° | 179.6° |
C31 | C27 | C28 | C29 | 1.7° | 0.4° |
C31 | C27 | C28 | H8 | 178.4° | 179.7° |
C27 | C31 | C32 | H9 | 178.1° | 179.9° |
C32 | C30 | C24 | C29 | 179.5° | 179.8° |
C32 | C30 | C24 | C21 | 124.9° | 90.2° |
C32 | C30 | C29 | C28 | 0.7° | 0.3° |
C32 | C30 | C24 | H5 | 113.1° | 149.8° |
C32 | C30 | C24 | H6 | 3.0° | 29.8° |
C32 | C30 | C29 | H7 | 179.3° | 179.8° |
C30 | C32 | C31 | H10 | 178.1° | 180.0° |
C19 | C20 | C15 | H15 | 180.0° | 180.0° |
C19 | C20 | C15 | C14 | 179.6° | 180.0° |
C20 | C19 | C18 | H17 | 178.6° | 180.0° |
C27 | C28 | C29 | C30 | 0.0° | 0.0° |
C27 | C28 | C29 | H8 | 180.0° | 180.0° |
C27 | C28 | C29 | H7 | 180.0° | 179.9° |
C28 | C27 | C31 | H10 | 177.5° | 179.7° |
C30 | C24 | C21 | H5 | 122.0° | 120.0° |
C30 | C24 | C21 | H6 | 122.0° | 120.0° |
C24 | C30 | C29 | C28 | 178.8° | 179.9° |
C30 | C24 | C21 | S11 | 46.0° | 180.0° |
C30 | C24 | C21 | H3 | 75.3° | 60.0° |
C30 | C24 | C21 | H4 | 167.4° | 60.0° |
C30 | C24 | H5 | H6 | 113.5° | 120.0° |
C24 | C30 | C29 | H7 | 1.2° | 0.0° |
C24 | C30 | C32 | H9 | 0.2° | 0.0° |
C29 | C30 | C24 | C21 | 55.5° | 90.0° |
C30 | C29 | C28 | H7 | 180.0° | 179.9° |
C29 | C30 | C24 | H5 | 66.4° | 30.0° |
C29 | C30 | C24 | H6 | 177.5° | 150.0° |
C30 | C29 | C28 | H8 | 180.0° | 180.0° |
C29 | C30 | C32 | H9 | 179.7° | 179.7° |
C24 | C21 | S11 | H3 | 121.3° | 120.0° |
C24 | C21 | S11 | H4 | 121.3° | 120.0° |
C24 | C21 | S11 | O23 | 55.3° | 64.7° |
C24 | C21 | S11 | C1 | 65.9° | 176.4° |
C24 | C21 | S11 | O22 | 163.4° | 72.0° |
C24 | C21 | H3 | H4 | 115.7° | 119.9° |
C21 | C24 | H5 | H6 | 113.4° | 120.0° |
C20 | C15 | C14 | N25 | 67.7° | 90.0° |
C20 | C15 | C14 | H13 | 52.0° | 29.9° |
C20 | C15 | C14 | H14 | 172.6° | 150.0° |
C15 | C20 | C19 | H16 | 179.4° | 179.9° |
C20 | C15 | C16 | H19 | 177.4° | 180.0° |
C15 | C14 | N25 | H13 | 119.7° | 120.0° |
C15 | C14 | N25 | H14 | 119.7° | 120.0° |
C15 | C14 | N25 | C6 | 160.7° | 180.0° |
C15 | C14 | N25 | H12 | 39.3° | 56.0° |
C15 | C14 | H13 | H14 | 120.9° | 120.0° |
C14 | C15 | C20 | H15 | 0.4° | 0.0° |
C14 | C15 | C16 | H19 | 0.8° | 0.4° |
C29 | C28 | C27 | H11 | 178.3° | 179.9° |
C14 | N25 | C6 | H12 | 121.4° | 124.0° |
C14 | N25 | C6 | C1 | 126.4° | 99.6° |
C14 | N25 | C6 | C5 | 55.4° | 80.9° |
N25 | C14 | H13 | H14 | 120.9° | 120.0° |
C21 | S11 | O23 | C1 | 120.7° | 111.8° |
C21 | S11 | O23 | O22 | 115.7° | 131.5° |
C21 | S11 | C1 | O22 | 127.3° | 116.0° |
C21 | S11 | C1 | C6 | 124.8° | 78.3° |
C21 | S11 | C1 | C2 | 53.8° | 102.2° |
S11 | C21 | H3 | H4 | 115.7° | 120.1° |
S11 | C21 | C24 | H5 | 168.1° | 60.0° |
S11 | C21 | C24 | H6 | 75.9° | 60.0° |
O23 | S11 | C1 | O22 | 113.0° | 127.8° |
O23 | S11 | C1 | C6 | 5.1° | 37.8° |
O23 | S11 | C1 | C2 | 173.5° | 141.7° |
O23 | S11 | C21 | H3 | 176.6° | 55.2° |
O23 | S11 | C21 | H4 | 66.1° | 175.2° |
N25 | C6 | C1 | S11 | 1.8° | 0.5° |
N25 | C6 | C1 | C5 | 178.2° | 179.5° |
N25 | C6 | C1 | C2 | 179.6° | 180.0° |
N25 | C6 | C5 | F26 | 0.3° | 0.3° |
N25 | C6 | C5 | C4 | 177.9° | 180.0° |
C6 | N25 | C14 | H13 | 79.6° | 60.1° |
C6 | N25 | C14 | H14 | 41.0° | 60.0° |
S11 | C1 | C6 | C2 | 178.6° | 179.5° |
S11 | C1 | C6 | C5 | 179.9° | 180.0° |
S11 | C1 | C2 | F13 | 2.6° | 0.2° |
S11 | C1 | C2 | C3 | 178.7° | 179.8° |
C1 | S11 | C21 | H3 | 55.5° | 56.4° |
C1 | S11 | C21 | H4 | 172.8° | 63.6° |
O22 | S11 | C1 | C6 | 107.9° | 165.7° |
O22 | S11 | C1 | C2 | 73.5° | 13.8° |
O22 | S11 | C21 | H3 | 75.2° | 168.0° |
O22 | S11 | C21 | H4 | 42.1° | 48.0° |
C1 | C6 | C5 | F26 | 178.4° | 179.8° |
C1 | C6 | C5 | C4 | 3.9° | 0.5° |
C6 | C1 | C2 | F13 | 178.6° | 179.7° |
C6 | C1 | C2 | C3 | 0.0° | 0.3° |
C1 | C6 | N25 | H12 | 5.0° | 24.3° |
C5 | C6 | C1 | C2 | 1.4° | 0.5° |
C6 | C5 | F26 | C4 | 177.8° | 179.7° |
C6 | C5 | C4 | C3 | 4.8° | 0.3° |
C6 | C5 | C4 | S7 | 179.7° | 179.7° |
C5 | C6 | N25 | H12 | 176.8° | 155.2° |
C1 | C2 | F13 | C3 | 178.7° | 180.0° |
C1 | C2 | C3 | C4 | 1.0° | 0.0° |
C1 | C2 | C3 | F12 | 178.4° | 180.0° |
F26 | C5 | C4 | C3 | 177.5° | 180.0° |
F26 | C5 | C4 | S7 | 2.5° | 0.0° |
C5 | C4 | C3 | C2 | 3.3° | 0.0° |
C5 | C4 | C3 | S7 | 175.3° | 180.0° |
C5 | C4 | C3 | F12 | 179.3° | 180.0° |
C5 | C4 | S7 | N10 | 118.6° | 90.0° |
C5 | C4 | S7 | O9 | 0.8° | 23.6° |
C5 | C4 | S7 | O8 | 121.4° | 156.4° |
F13 | C2 | C3 | C4 | 179.7° | 180.0° |
F13 | C2 | C3 | F12 | 2.9° | 0.0° |
C2 | C3 | C4 | F12 | 177.4° | 180.0° |
C2 | C3 | C4 | S7 | 178.6° | 180.0° |
C3 | C4 | S7 | N10 | 66.5° | 90.0° |
C3 | C4 | S7 | O9 | 174.0° | 156.5° |
C3 | C4 | S7 | O8 | 53.4° | 23.6° |
S7 | C4 | C3 | F12 | 4.0° | 0.0° |
C4 | S7 | N10 | O9 | 122.5° | 113.5° |
C4 | S7 | N10 | O8 | 114.3° | 113.5° |
C4 | S7 | O9 | O8 | 114.3° | 122.9° |
C4 | S7 | N10 | H1 | 180.0° | 150.1° |
C4 | S7 | N10 | H2 | 60.0° | 30.1° |
N10 | S7 | O9 | O8 | 122.6° | 123.0° |
S7 | N10 | H1 | H2 | 120.0° | 179.9° |
O9 | S7 | N10 | H1 | 57.5° | 96.4° |
O9 | S7 | N10 | H2 | 62.6° | 83.5° |
O8 | S7 | N10 | H1 | 65.7° | 36.5° |
O8 | S7 | N10 | H2 | 174.3° | 143.6° |
H3 | C21 | C24 | H5 | 46.7° | 180.0° |
H3 | C21 | C24 | H6 | 162.7° | 60.0° |
H4 | C21 | C24 | H5 | 70.6° | 60.1° |
H4 | C21 | C24 | H6 | 45.4° | 179.9° |
H7 | C29 | C28 | H8 | 0.0° | 0.0° |
H8 | C28 | C27 | H11 | 1.7° | 0.1° |
H9 | C32 | C31 | H10 | 1.9° | 0.0° |
H10 | C31 | C27 | H11 | 2.5° | 0.1° |
H12 | N25 | C14 | H13 | 158.9° | 63.9° |
H12 | N25 | C14 | H14 | 80.4° | 176.0° |
H15 | C20 | C19 | H16 | 0.6° | 0.1° |
H16 | C19 | C18 | H17 | 1.4° | 0.1° |
H17 | C18 | C17 | H18 | 0.2° | 0.0° |
H18 | C17 | C16 | H19 | 1.8° | 0.3° |