3FO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
CL1 | C4 | sing | 1.74Å | 1.72Å | |
C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
C6 | C7 | sing | 1.51Å | 1.51Å | |
N8 | C7 | sing | 1.47Å | 1.44Å | |
N8 | S12 | sing | 1.66Å | 1.61Å | |
C7 | C9 | sing | 1.51Å | 1.53Å | |
O15 | S12 | doub | 1.42Å | 1.44Å | |
S12 | O14 | doub | 1.42Å | 1.47Å | |
S12 | C13 | sing | 1.81Å | 1.81Å | |
O11 | C9 | doub | 1.21Å | 1.23Å | |
C9 | N10 | sing | 1.35Å | 1.35Å | |
O19 | C17 | doub | 1.21Å | 1.20Å | |
N10 | C16 | sing | 1.47Å | 1.48Å | |
C17 | C16 | sing | 1.51Å | 1.52Å | |
C17 | N18 | sing | 1.35Å | 1.36Å | |
C27 | N18 | sing | 1.47Å | 1.47Å | |
C27 | C28 | sing | 1.51Å | 1.51Å | |
C16 | C20 | sing | 1.53Å | 1.61Å | |
C28 | N29 | sing | 1.35Å | 1.38Å | |
C28 | O30 | doub | 1.21Å | 1.22Å | |
N29 | C31 | sing | 1.47Å | 1.48Å | |
C32 | N33 | doub | 1.28Å | 1.19Å | |
C32 | C31 | sing | 1.51Å | 1.46Å | |
C20 | C21 | sing | 1.51Å | 1.54Å | |
C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C26 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C16 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
C22 | H10 | sing | 1.08Å | 1.08Å | |
C23 | H11 | sing | 1.08Å | 1.08Å | |
C24 | H12 | sing | 1.08Å | 1.08Å | |
C25 | H13 | sing | 1.08Å | 1.08Å | |
C26 | H14 | sing | 1.08Å | 1.08Å | |
C27 | H15 | sing | 1.09Å | 1.10Å | |
C27 | H16 | sing | 1.09Å | 1.10Å | |
C5 | H17 | sing | 1.08Å | 1.08Å | |
C7 | H18 | sing | 1.09Å | 1.10Å | |
N8 | H19 | sing | 0.97Å | 1.00Å | |
N10 | H20 | sing | 0.97Å | 1.00Å | |
N18 | H21 | sing | 0.97Å | 1.00Å | |
N29 | H22 | sing | 0.97Å | 1.00Å | |
C31 | H23 | sing | 1.09Å | 1.10Å | |
C31 | H24 | sing | 1.09Å | 1.10Å | |
C32 | H25 | sing | 1.08Å | 1.08Å | |
N33 | H26 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C3 | C4 | 119.7° | 120.0° |
C3 | C2 | C1 | 116.2° | 120.0° |
C3 | C2 | H2 | 121.9° | 120.1° |
C2 | C3 | H3 | 120.2° | 119.9° |
C3 | C4 | CL1 | 117.8° | 120.0° |
C3 | C4 | C5 | 124.1° | 120.0° |
C4 | C3 | H3 | 120.2° | 120.1° |
C2 | C1 | C6 | 123.3° | 120.0° |
C2 | C1 | H1 | 118.4° | 120.0° |
C1 | C2 | H2 | 121.9° | 120.0° |
CL1 | C4 | C5 | 118.0° | 120.0° |
C4 | C5 | C6 | 116.9° | 120.0° |
C4 | C5 | H17 | 121.5° | 120.0° |
C1 | C6 | C5 | 119.7° | 120.0° |
C1 | C6 | C7 | 119.7° | 120.0° |
C6 | C1 | H1 | 118.3° | 120.0° |
C5 | C6 | C7 | 120.6° | 120.0° |
C6 | C5 | H17 | 121.6° | 120.0° |
C6 | C7 | N8 | 103.2° | 109.5° |
C6 | C7 | C9 | 107.5° | 109.5° |
C6 | C7 | H18 | 110.0° | 109.5° |
C7 | N8 | S12 | 118.6° | 120.0° |
N8 | C7 | C9 | 115.0° | 109.5° |
N8 | C7 | H18 | 111.1° | 109.4° |
C7 | N8 | H19 | 107.2° | 120.0° |
N8 | S12 | O15 | 105.5° | 104.3° |
N8 | S12 | O14 | 104.8° | 104.3° |
N8 | S12 | C13 | 100.0° | 104.4° |
S12 | N8 | H19 | 107.2° | 120.0° |
C7 | C9 | O11 | 119.7° | 120.0° |
C7 | C9 | N10 | 116.6° | 120.0° |
C9 | C7 | H18 | 109.7° | 109.5° |
O15 | S12 | O14 | 118.2° | 121.0° |
O15 | S12 | C13 | 111.9° | 110.5° |
O14 | S12 | C13 | 114.0° | 110.5° |
S12 | C13 | H4 | 109.5° | 109.4° |
S12 | C13 | H5 | 109.4° | 109.5° |
S12 | C13 | H6 | 109.5° | 109.5° |
O11 | C9 | N10 | 123.6° | 120.0° |
C9 | N10 | C16 | 124.8° | 120.0° |
C9 | N10 | H20 | 117.6° | 120.0° |
O19 | C17 | C16 | 118.6° | 120.0° |
O19 | C17 | N18 | 121.3° | 120.0° |
N10 | C16 | C17 | 111.4° | 109.5° |
N10 | C16 | C20 | 108.6° | 109.5° |
N10 | C16 | H7 | 111.3° | 109.5° |
C16 | N10 | H20 | 117.6° | 120.0° |
C16 | C17 | N18 | 120.1° | 120.0° |
C17 | C16 | C20 | 105.0° | 109.5° |
C17 | C16 | H7 | 110.7° | 109.5° |
C17 | N18 | C27 | 119.1° | 120.0° |
C17 | N18 | H21 | 120.4° | 120.0° |
N18 | C27 | C28 | 107.2° | 109.5° |
N18 | C27 | H15 | 110.0° | 109.5° |
N18 | C27 | H16 | 110.0° | 109.5° |
C27 | N18 | H21 | 120.5° | 120.0° |
C27 | C28 | N29 | 120.4° | 120.0° |
C27 | C28 | O30 | 115.4° | 120.0° |
C28 | C27 | H15 | 110.0° | 109.5° |
C28 | C27 | H16 | 110.0° | 109.5° |
C16 | C20 | C21 | 108.2° | 109.5° |
C20 | C16 | H7 | 109.5° | 109.4° |
C16 | C20 | H8 | 109.8° | 109.4° |
C16 | C20 | H9 | 109.8° | 109.5° |
N29 | C28 | O30 | 124.3° | 120.0° |
C28 | N29 | C31 | 123.9° | 119.9° |
C28 | N29 | H22 | 118.0° | 120.1° |
N29 | C31 | C32 | 108.0° | 109.4° |
C31 | N29 | H22 | 118.0° | 120.0° |
N29 | C31 | H23 | 109.9° | 109.5° |
N29 | C31 | H24 | 109.8° | 109.5° |
N33 | C32 | C31 | 116.4° | 120.0° |
N33 | C32 | H25 | 121.8° | 120.0° |
C32 | N33 | H26 | 112.0° | 120.0° |
C32 | C31 | H23 | 109.8° | 109.5° |
C32 | C31 | H24 | 109.9° | 109.4° |
C31 | C32 | H25 | 121.8° | 120.0° |
C20 | C21 | C22 | 118.8° | 120.0° |
C20 | C21 | C26 | 122.1° | 120.0° |
C21 | C20 | H8 | 109.8° | 109.5° |
C21 | C20 | H9 | 109.8° | 109.5° |
C21 | C22 | C23 | 119.9° | 120.0° |
C22 | C21 | C26 | 119.1° | 120.0° |
C21 | C22 | H10 | 120.0° | 120.0° |
C22 | C23 | C24 | 121.1° | 120.0° |
C23 | C22 | H10 | 120.1° | 120.0° |
C22 | C23 | H11 | 119.4° | 120.0° |
C21 | C26 | C25 | 121.3° | 120.0° |
C21 | C26 | H14 | 119.3° | 120.0° |
C23 | C24 | C25 | 120.6° | 120.0° |
C24 | C23 | H11 | 119.4° | 120.0° |
C23 | C24 | H12 | 119.7° | 119.9° |
C26 | C25 | C24 | 117.8° | 120.0° |
C26 | C25 | H13 | 121.1° | 120.0° |
C25 | C26 | H14 | 119.3° | 120.0° |
C25 | C24 | H12 | 119.7° | 120.1° |
C24 | C25 | H13 | 121.1° | 120.0° |
H4 | C13 | H5 | 109.5° | 109.5° |
H4 | C13 | H6 | 109.5° | 109.5° |
H5 | C13 | H6 | 109.5° | 109.5° |
H8 | C20 | H9 | 109.4° | 109.5° |
H15 | C27 | H16 | 109.5° | 109.5° |
H23 | C31 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C3 | C2 | C1 | H2 | 180.0° | 179.9° |
C2 | C3 | C4 | CL1 | 177.4° | 180.0° |
C2 | C3 | C4 | C5 | 0.8° | 0.0° |
C3 | C2 | C1 | C6 | 0.1° | 0.1° |
C3 | C2 | C1 | H1 | 179.9° | 179.7° |
C4 | C3 | C2 | C1 | 0.6° | 0.0° |
C3 | C4 | CL1 | C5 | 176.8° | 180.0° |
C3 | C4 | C5 | C6 | 2.8° | 0.1° |
C4 | C3 | C2 | H2 | 179.4° | 180.0° |
C3 | C4 | C5 | H17 | 177.2° | 180.0° |
C2 | C1 | C6 | H1 | 180.0° | 179.7° |
C2 | C1 | C6 | C5 | 2.2° | 0.0° |
C2 | C1 | C6 | C7 | 179.8° | 179.7° |
C1 | C2 | C3 | H3 | 179.4° | 179.9° |
CL1 | C4 | C5 | C6 | 179.4° | 180.0° |
CL1 | C4 | C3 | H3 | 2.6° | 0.0° |
CL1 | C4 | C5 | H17 | 0.7° | 0.0° |
C4 | C5 | C6 | C1 | 3.3° | 0.0° |
C4 | C5 | C6 | H17 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 179.1° | 179.8° |
C5 | C4 | C3 | H3 | 179.2° | 180.0° |
C1 | C6 | C5 | C7 | 177.6° | 179.7° |
C1 | C6 | C7 | N8 | 37.6° | 140.0° |
C1 | C6 | C7 | C9 | 84.4° | 100.0° |
C6 | C1 | C2 | H2 | 179.9° | 180.0° |
C1 | C6 | C5 | H17 | 176.7° | 180.0° |
C1 | C6 | C7 | H18 | 156.2° | 20.0° |
C5 | C6 | C7 | N8 | 140.0° | 39.7° |
C5 | C6 | C7 | C9 | 98.0° | 80.3° |
C5 | C6 | C1 | H1 | 177.8° | 179.7° |
C5 | C6 | C7 | H18 | 21.4° | 159.7° |
C6 | C7 | N8 | C9 | 116.8° | 120.0° |
C6 | C7 | N8 | H18 | 117.8° | 120.0° |
C6 | C7 | N8 | S12 | 165.1° | 95.0° |
C6 | C7 | C9 | H18 | 119.6° | 120.0° |
C6 | C7 | C9 | O11 | 93.5° | 100.0° |
C6 | C7 | C9 | N10 | 83.6° | 80.0° |
C7 | C6 | C1 | H1 | 0.2° | 0.1° |
C7 | C6 | C5 | H17 | 0.9° | 0.3° |
C6 | C7 | N8 | H19 | 73.6° | 85.0° |
C7 | N8 | S12 | H19 | 121.3° | 179.9° |
N8 | C7 | C9 | H18 | 126.1° | 120.0° |
C7 | N8 | S12 | O15 | 150.6° | 178.9° |
C7 | N8 | S12 | O14 | 83.9° | 51.0° |
C7 | N8 | S12 | C13 | 34.4° | 65.0° |
N8 | C7 | C9 | O11 | 20.8° | 20.0° |
N8 | C7 | C9 | N10 | 162.2° | 159.9° |
S12 | N8 | C7 | C9 | 78.1° | 145.0° |
N8 | S12 | O15 | O14 | 116.7° | 116.8° |
N8 | S12 | O15 | C13 | 107.8° | 111.7° |
N8 | S12 | O14 | C13 | 108.3° | 111.7° |
N8 | S12 | C13 | H4 | 180.0° | 60.0° |
N8 | S12 | C13 | H5 | 60.0° | 180.0° |
N8 | S12 | C13 | H6 | 60.0° | 60.0° |
S12 | N8 | C7 | H18 | 47.2° | 25.0° |
C7 | C9 | O11 | N10 | 176.8° | 179.9° |
C7 | C9 | N10 | C16 | 179.6° | 180.0° |
C9 | C7 | N8 | H19 | 43.2° | 35.0° |
C7 | C9 | N10 | H20 | 0.5° | 0.1° |
O15 | S12 | O14 | C13 | 134.6° | 131.5° |
O15 | S12 | C13 | H4 | 68.7° | 51.6° |
O15 | S12 | C13 | H5 | 51.3° | 68.3° |
O15 | S12 | C13 | H6 | 171.3° | 171.6° |
O15 | S12 | N8 | H19 | 88.1° | 1.0° |
O14 | S12 | C13 | H4 | 68.8° | 171.6° |
O14 | S12 | C13 | H5 | 171.2° | 68.4° |
O14 | S12 | C13 | H6 | 51.2° | 51.6° |
O14 | S12 | N8 | H19 | 37.4° | 128.9° |
S12 | C13 | H4 | H5 | 120.0° | 120.0° |
S12 | C13 | H4 | H6 | 120.0° | 120.0° |
S12 | C13 | H5 | H6 | 120.0° | 120.0° |
C13 | S12 | N8 | H19 | 155.7° | 115.1° |
O11 | C9 | N10 | C16 | 3.6° | 0.1° |
O11 | C9 | C7 | H18 | 146.9° | 140.0° |
O11 | C9 | N10 | H20 | 176.4° | 180.0° |
C9 | N10 | C16 | H20 | 180.0° | 179.9° |
C9 | N10 | C16 | C17 | 129.2° | 155.0° |
C9 | N10 | C16 | C20 | 115.6° | 85.0° |
C9 | N10 | C16 | H7 | 5.1° | 34.9° |
N10 | C9 | C7 | H18 | 36.1° | 40.0° |
O19 | C17 | C16 | N10 | 14.5° | 0.0° |
O19 | C17 | C16 | N18 | 178.1° | 180.0° |
O19 | C17 | N18 | C27 | 1.5° | 0.0° |
O19 | C17 | C16 | C20 | 102.9° | 120.0° |
O19 | C17 | C16 | H7 | 139.0° | 120.0° |
O19 | C17 | N18 | H21 | 178.5° | 180.0° |
N10 | C16 | C17 | C20 | 117.4° | 120.0° |
N10 | C16 | C17 | H7 | 124.4° | 120.0° |
N10 | C16 | C17 | N18 | 167.3° | 180.0° |
N10 | C16 | C20 | H7 | 121.7° | 120.0° |
N10 | C16 | C20 | C21 | 79.0° | 65.0° |
N10 | C16 | C20 | H8 | 40.8° | 55.0° |
N10 | C16 | C20 | H9 | 161.2° | 174.9° |
C16 | C17 | N18 | C27 | 176.5° | 180.0° |
C17 | C16 | C20 | H7 | 118.9° | 120.0° |
C17 | C16 | C20 | C21 | 161.6° | 175.0° |
C17 | C16 | C20 | H8 | 78.5° | 65.0° |
C17 | C16 | C20 | H9 | 41.8° | 55.0° |
C17 | C16 | N10 | H20 | 50.8° | 24.9° |
C16 | C17 | N18 | H21 | 3.5° | 0.0° |
C17 | N18 | C27 | H21 | 180.0° | 180.0° |
C17 | N18 | C27 | C28 | 167.2° | 180.0° |
N18 | C17 | C16 | C20 | 75.2° | 60.0° |
N18 | C17 | C16 | H7 | 42.9° | 60.0° |
C17 | N18 | C27 | H15 | 47.6° | 60.0° |
C17 | N18 | C27 | H16 | 73.2° | 60.0° |
N18 | C27 | C28 | H15 | 119.6° | 120.0° |
N18 | C27 | C28 | H16 | 119.7° | 120.0° |
N18 | C27 | C28 | N29 | 153.0° | 180.0° |
N18 | C27 | C28 | O30 | 27.3° | 0.0° |
N18 | C27 | H15 | H16 | 121.0° | 120.0° |
C27 | C28 | N29 | O30 | 179.6° | 179.9° |
C27 | C28 | N29 | C31 | 179.9° | 180.0° |
C28 | C27 | H15 | H16 | 121.0° | 120.0° |
C28 | C27 | N18 | H21 | 12.8° | 0.0° |
C27 | C28 | N29 | H22 | 0.2° | 0.1° |
C16 | C20 | C21 | H8 | 119.8° | 120.0° |
C16 | C20 | C21 | H9 | 119.8° | 120.0° |
C16 | C20 | C21 | C22 | 90.3° | 89.7° |
C16 | C20 | C21 | C26 | 89.0° | 90.0° |
C16 | C20 | H8 | H9 | 120.6° | 120.0° |
C20 | C16 | N10 | H20 | 64.4° | 95.0° |
C28 | N29 | C31 | H22 | 180.0° | 180.0° |
C28 | N29 | C31 | C32 | 106.0° | 180.0° |
N29 | C28 | C27 | H15 | 33.4° | 60.0° |
N29 | C28 | C27 | H16 | 87.3° | 60.1° |
C28 | N29 | C31 | H23 | 13.7° | 60.0° |
C28 | N29 | C31 | H24 | 134.2° | 60.0° |
O30 | C28 | N29 | C31 | 0.6° | 0.1° |
O30 | C28 | C27 | H15 | 147.0° | 119.9° |
O30 | C28 | C27 | H16 | 92.3° | 120.0° |
O30 | C28 | N29 | H22 | 179.4° | 180.0° |
N29 | C31 | C32 | N33 | 141.4° | 125.0° |
N29 | C31 | C32 | H23 | 119.8° | 120.0° |
N29 | C31 | C32 | H24 | 119.8° | 120.0° |
N29 | C31 | H23 | H24 | 120.7° | 120.1° |
N29 | C31 | C32 | H25 | 38.6° | 55.0° |
N33 | C32 | C31 | H25 | 180.0° | 180.0° |
N33 | C32 | C31 | H23 | 98.8° | 115.0° |
N33 | C32 | C31 | H24 | 21.7° | 5.0° |
C32 | C31 | N29 | H22 | 74.0° | 0.0° |
C32 | C31 | H23 | H24 | 120.7° | 119.9° |
C31 | C32 | N33 | H26 | 180.0° | 180.0° |
C20 | C21 | C22 | C26 | 179.3° | 179.7° |
C20 | C21 | C22 | C23 | 177.5° | 180.0° |
C20 | C21 | C26 | C25 | 178.1° | 180.0° |
C21 | C20 | C16 | H7 | 42.7° | 55.0° |
C21 | C20 | H8 | H9 | 120.5° | 120.1° |
C20 | C21 | C22 | H10 | 2.5° | 0.1° |
C20 | C21 | C26 | H14 | 1.9° | 0.0° |
C21 | C22 | C23 | H10 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.9° | 0.1° |
C22 | C21 | C26 | C25 | 1.2° | 0.3° |
C22 | C21 | C20 | H8 | 29.5° | 150.3° |
C22 | C21 | C20 | H9 | 149.9° | 30.3° |
C21 | C22 | C23 | H11 | 179.1° | 179.9° |
C22 | C21 | C26 | H14 | 178.7° | 179.7° |
C23 | C22 | C21 | C26 | 1.9° | 0.3° |
C22 | C23 | C24 | H11 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 0.8° | 0.2° |
C22 | C23 | C24 | H12 | 179.1° | 180.0° |
C21 | C26 | C25 | H14 | 180.0° | 180.0° |
C21 | C26 | C25 | C24 | 0.4° | 0.0° |
C26 | C21 | C20 | H8 | 151.2° | 30.0° |
C26 | C21 | C20 | H9 | 30.8° | 150.0° |
C26 | C21 | C22 | H10 | 178.2° | 179.8° |
C21 | C26 | C25 | H13 | 179.6° | 180.0° |
C23 | C24 | C25 | C26 | 1.5° | 0.2° |
C23 | C24 | C25 | H12 | 180.0° | 179.8° |
C24 | C23 | C22 | H10 | 179.2° | 180.0° |
C23 | C24 | C25 | H13 | 178.5° | 179.7° |
C26 | C25 | C24 | H13 | 180.0° | 180.0° |
C26 | C25 | C24 | H12 | 178.5° | 180.0° |
C25 | C24 | C23 | H11 | 179.2° | 179.8° |
C24 | C25 | C26 | H14 | 179.6° | 180.0° |
H1 | C1 | C2 | H2 | 0.1° | 0.3° |
H2 | C2 | C3 | H3 | 0.6° | 0.0° |
H4 | C13 | H5 | H6 | 120.0° | 120.0° |
H7 | C16 | C20 | H8 | 162.5° | 175.0° |
H7 | C16 | C20 | H9 | 77.1° | 65.0° |
H7 | C16 | N10 | H20 | 174.9° | 145.0° |
H10 | C22 | C23 | H11 | 0.9° | 0.0° |
H11 | C23 | C24 | H12 | 0.8° | 0.0° |
H12 | C24 | C25 | H13 | 1.5° | 0.0° |
H13 | C25 | C26 | H14 | 0.4° | 0.0° |
H15 | C27 | N18 | H21 | 132.4° | 120.0° |
H16 | C27 | N18 | H21 | 106.9° | 120.0° |
H18 | C7 | N8 | H19 | 168.5° | 155.0° |
H22 | N29 | C31 | H23 | 166.3° | 120.0° |
H22 | N29 | C31 | H24 | 45.8° | 119.9° |
H23 | C31 | C32 | H25 | 81.2° | 65.0° |
H24 | C31 | C32 | H25 | 158.3° | 175.0° |
H25 | C32 | N33 | H26 | 0.0° | 0.0° |