UF9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OXT | C | doub | 1.21Å | 1.26Å | |
C | O | sing | 1.34Å | 1.25Å | |
C | CA | sing | 1.51Å | 1.53Å | |
CA | N | sing | 1.47Å | 1.49Å | |
CA | CB | sing | 1.53Å | 1.53Å | |
CB | C34 | sing | 1.53Å | 1.52Å | |
O29 | C28 | sing | 1.43Å | 1.42Å | |
C34 | S33 | sing | 1.81Å | 1.81Å | |
O27 | C26 | sing | 1.43Å | 1.42Å | |
C10 | N11 | doub | 1.32Å | 1.34Å | Aromatic |
C10 | N9 | sing | 1.32Å | 1.34Å | Aromatic |
N11 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
C28 | C30 | sing | 1.54Å | 1.53Å | |
C28 | C26 | sing | 1.55Å | 1.54Å | |
C30 | O31 | sing | 1.44Å | 1.44Å | |
C30 | C32 | sing | 1.53Å | 1.52Å | |
C26 | C25 | sing | 1.54Å | 1.52Å | |
N9 | C8 | doub | 1.33Å | 1.35Å | Aromatic |
S33 | C32 | sing | 1.81Å | 1.81Å | |
C25 | O31 | sing | 1.44Å | 1.41Å | |
C25 | N24 | sing | 1.46Å | 1.45Å | |
C12 | N24 | sing | 1.37Å | 1.38Å | Aromatic |
C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
N24 | C23 | sing | 1.37Å | 1.38Å | Aromatic |
C8 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
C8 | N7 | sing | 1.38Å | 1.34Å | |
C13 | C14 | sing | 1.47Å | 1.44Å | Aromatic |
C23 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
C14 | C15 | sing | 1.43Å | 1.43Å | |
C15 | C16 | trip | 1.17Å | 1.20Å | |
C16 | C17 | sing | 1.43Å | 1.43Å | |
C17 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
N | H1 | sing | 1.01Å | 1.00Å | |
N | H2 | sing | 1.01Å | 1.00Å | |
CA | H4 | sing | 1.09Å | 1.10Å | |
O | H5 | sing | 0.97Å | 0.95Å | |
CB | H6 | sing | 1.09Å | 1.10Å | |
CB | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C18 | H9 | sing | 1.08Å | 1.08Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
C20 | H11 | sing | 1.08Å | 1.08Å | |
C21 | H12 | sing | 1.08Å | 1.08Å | |
C22 | H13 | sing | 1.08Å | 1.08Å | |
C23 | H14 | sing | 1.08Å | 1.08Å | |
C25 | H15 | sing | 1.09Å | 1.10Å | |
C26 | H16 | sing | 1.09Å | 1.10Å | |
C28 | H17 | sing | 1.09Å | 1.10Å | |
C30 | H18 | sing | 1.09Å | 1.10Å | |
C32 | H19 | sing | 1.09Å | 1.10Å | |
C32 | H20 | sing | 1.09Å | 1.10Å | |
C34 | H21 | sing | 1.09Å | 1.10Å | |
C34 | H22 | sing | 1.09Å | 1.10Å | |
N7 | H23 | sing | 0.97Å | 1.00Å | |
N7 | H24 | sing | 0.97Å | 1.00Å | |
O27 | H25 | sing | 0.97Å | 0.95Å | |
O29 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OXT | C | O | 125.7° | 120.0° |
OXT | C | CA | 116.6° | 120.0° |
O | C | CA | 117.6° | 120.0° |
C | O | H5 | 109.5° | 116.9° |
C | CA | N | 109.8° | 109.5° |
C | CA | CB | 111.5° | 109.5° |
C | CA | H4 | 108.0° | 109.4° |
N | CA | CB | 110.9° | 109.5° |
CA | N | H1 | 109.5° | 111.0° |
CA | N | H2 | 109.5° | 111.0° |
N | CA | H4 | 108.5° | 109.5° |
CA | CB | C34 | 113.4° | 109.5° |
CB | CA | H4 | 108.1° | 109.5° |
CA | CB | H6 | 108.5° | 109.5° |
CA | CB | H7 | 108.5° | 109.5° |
CB | C34 | S33 | 115.2° | 109.5° |
C34 | CB | H6 | 108.5° | 109.5° |
C34 | CB | H7 | 108.5° | 109.4° |
CB | C34 | H21 | 108.0° | 109.5° |
CB | C34 | H22 | 108.0° | 109.5° |
O29 | C28 | C30 | 109.8° | 110.5° |
O29 | C28 | C26 | 111.3° | 110.4° |
O29 | C28 | H17 | 111.7° | 110.6° |
C28 | O29 | H26 | 109.5° | 114.0° |
C34 | S33 | C32 | 101.4° | 103.0° |
S33 | C34 | H21 | 108.0° | 109.4° |
S33 | C34 | H22 | 108.0° | 109.5° |
O27 | C26 | C28 | 110.5° | 110.7° |
O27 | C26 | C25 | 110.8° | 110.5° |
O27 | C26 | H16 | 112.4° | 110.4° |
C26 | O27 | H25 | 109.5° | 114.0° |
N11 | C10 | N9 | 128.7° | 122.7° |
C10 | N11 | C12 | 112.1° | 120.7° |
N11 | C10 | H8 | 115.7° | 118.6° |
C10 | N9 | C8 | 118.7° | 121.0° |
N9 | C10 | H8 | 115.7° | 118.7° |
N11 | C12 | N24 | 125.2° | 134.0° |
N11 | C12 | C13 | 125.8° | 118.5° |
C30 | C28 | C26 | 103.9° | 104.1° |
C28 | C30 | O31 | 106.8° | 104.8° |
C28 | C30 | C32 | 113.9° | 110.3° |
C30 | C28 | H17 | 110.0° | 110.6° |
C28 | C30 | H18 | 108.0° | 110.4° |
C28 | C26 | C25 | 101.1° | 104.0° |
C28 | C26 | H16 | 110.7° | 110.5° |
C26 | C28 | H17 | 109.9° | 110.5° |
O31 | C30 | C32 | 110.5° | 110.4° |
C30 | O31 | C25 | 106.2° | 105.3° |
O31 | C30 | H18 | 109.3° | 110.4° |
C30 | C32 | S33 | 113.6° | 109.4° |
C32 | C30 | H18 | 108.3° | 110.4° |
C30 | C32 | H19 | 108.4° | 109.4° |
C30 | C32 | H20 | 108.4° | 109.5° |
C26 | C25 | O31 | 104.7° | 104.8° |
C26 | C25 | N24 | 115.9° | 110.4° |
C26 | C25 | H15 | 108.2° | 110.4° |
C25 | C26 | H16 | 110.9° | 110.5° |
N9 | C8 | C13 | 118.4° | 118.4° |
N9 | C8 | N7 | 118.2° | 120.8° |
S33 | C32 | H19 | 108.4° | 109.5° |
S33 | C32 | H20 | 108.4° | 109.5° |
O31 | C25 | N24 | 108.9° | 110.4° |
O31 | C25 | H15 | 109.7° | 110.4° |
C25 | N24 | C12 | 125.4° | 124.8° |
C25 | N24 | C23 | 126.6° | 124.8° |
N24 | C25 | H15 | 109.2° | 110.3° |
N24 | C12 | C13 | 108.9° | 107.5° |
C12 | N24 | C23 | 107.8° | 110.4° |
C12 | C13 | C8 | 116.3° | 118.8° |
C12 | C13 | C14 | 106.3° | 106.2° |
N24 | C23 | C14 | 110.3° | 109.6° |
N24 | C23 | H14 | 124.9° | 125.2° |
C13 | C8 | N7 | 123.5° | 120.8° |
C8 | C13 | C14 | 137.4° | 135.0° |
C8 | N7 | H23 | 109.5° | 120.0° |
C8 | N7 | H24 | 109.4° | 120.0° |
C13 | C14 | C23 | 106.7° | 106.4° |
C13 | C14 | C15 | 123.8° | 126.8° |
C23 | C14 | C15 | 129.5° | 126.8° |
C14 | C23 | H14 | 124.9° | 125.2° |
C14 | C15 | C16 | 174.6° | 180.0° |
C15 | C16 | C17 | 175.4° | 180.0° |
C16 | C17 | C22 | 120.3° | 120.2° |
C16 | C17 | C18 | 120.3° | 120.2° |
C22 | C17 | C18 | 119.3° | 119.7° |
C17 | C22 | C21 | 120.1° | 119.8° |
C17 | C22 | H13 | 120.0° | 120.1° |
C17 | C18 | C19 | 120.1° | 119.8° |
C17 | C18 | H9 | 120.0° | 120.1° |
C22 | C21 | C20 | 120.3° | 120.2° |
C22 | C21 | H12 | 119.8° | 119.9° |
C21 | C22 | H13 | 119.9° | 120.1° |
C18 | C19 | C20 | 120.3° | 120.2° |
C19 | C18 | H9 | 120.0° | 120.1° |
C18 | C19 | H10 | 119.8° | 119.9° |
C21 | C20 | C19 | 119.9° | 120.3° |
C21 | C20 | H11 | 120.1° | 119.8° |
C20 | C21 | H12 | 119.8° | 119.9° |
C20 | C19 | H10 | 119.8° | 119.9° |
C19 | C20 | H11 | 120.1° | 119.9° |
H1 | N | H2 | 109.4° | 111.0° |
H6 | CB | H7 | 109.4° | 109.5° |
H19 | C32 | H20 | 109.5° | 109.5° |
H21 | C34 | H22 | 109.5° | 109.4° |
H23 | N7 | H24 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OXT | C | O | CA | 179.8° | 180.0° |
OXT | C | CA | N | 54.3° | 20.0° |
OXT | C | CA | CB | 177.6° | 100.0° |
OXT | C | CA | H4 | 63.8° | 140.0° |
OXT | C | O | H5 | 0.0° | 0.0° |
O | C | CA | N | 125.8° | 160.0° |
O | C | CA | CB | 2.6° | 80.0° |
O | C | CA | H4 | 116.1° | 40.0° |
C | CA | N | CB | 123.7° | 120.0° |
C | CA | N | H4 | 117.8° | 120.0° |
C | CA | CB | H4 | 118.6° | 120.0° |
C | CA | CB | C34 | 154.5° | 175.0° |
C | CA | N | H1 | 180.0° | 64.0° |
C | CA | N | H2 | 60.0° | 60.0° |
CA | C | O | H5 | 179.8° | 180.0° |
C | CA | CB | H6 | 85.0° | 65.0° |
C | CA | CB | H7 | 33.9° | 55.0° |
N | CA | CB | H4 | 118.8° | 120.0° |
N | CA | CB | C34 | 82.9° | 65.0° |
CA | N | H1 | H2 | 120.0° | 123.9° |
N | CA | CB | H6 | 37.7° | 55.0° |
N | CA | CB | H7 | 156.5° | 175.0° |
CA | CB | C34 | H6 | 120.6° | 120.0° |
CA | CB | C34 | H7 | 120.6° | 120.0° |
CA | CB | C34 | S33 | 177.3° | 180.0° |
CB | CA | N | H1 | 56.3° | 176.0° |
CB | CA | N | H2 | 176.3° | 60.0° |
CA | CB | H6 | H7 | 118.2° | 120.0° |
CA | CB | C34 | H21 | 56.4° | 60.0° |
CA | CB | C34 | H22 | 61.9° | 60.0° |
CB | C34 | S33 | H21 | 120.8° | 120.0° |
CB | C34 | S33 | H22 | 120.8° | 120.1° |
CB | C34 | S33 | C32 | 167.4° | 180.0° |
C34 | CB | CA | H4 | 35.9° | 55.0° |
C34 | CB | H6 | H7 | 118.2° | 120.0° |
CB | C34 | H21 | H22 | 117.4° | 120.0° |
O29 | C28 | C26 | O27 | 22.9° | 0.1° |
O29 | C28 | C30 | C26 | 119.1° | 118.6° |
O29 | C28 | C30 | H17 | 123.3° | 122.8° |
O29 | C28 | C26 | H17 | 124.2° | 122.7° |
O29 | C28 | C30 | O31 | 118.3° | 142.6° |
O29 | C28 | C30 | C32 | 119.4° | 98.6° |
O29 | C28 | C26 | C25 | 94.4° | 118.7° |
O29 | C28 | C26 | H16 | 148.0° | 122.7° |
O29 | C28 | C30 | H18 | 0.9° | 23.7° |
C34 | S33 | C32 | C30 | 51.7° | 180.0° |
S33 | C34 | CB | H6 | 62.1° | 60.1° |
S33 | C34 | CB | H7 | 56.7° | 60.0° |
C34 | S33 | C32 | H19 | 172.3° | 60.0° |
C34 | S33 | C32 | H20 | 68.9° | 60.1° |
S33 | C34 | H21 | H22 | 117.4° | 120.0° |
O27 | C26 | C28 | C30 | 140.9° | 118.7° |
O27 | C26 | C28 | C25 | 117.3° | 118.8° |
O27 | C26 | C28 | H16 | 125.1° | 122.6° |
O27 | C26 | C25 | H16 | 125.5° | 122.6° |
O27 | C26 | C25 | O31 | 157.1° | 142.8° |
O27 | C26 | C25 | N24 | 82.9° | 98.4° |
O27 | C26 | C25 | H15 | 40.1° | 23.9° |
O27 | C26 | C28 | H17 | 101.4° | 122.6° |
N11 | C10 | N9 | H8 | 180.0° | 179.8° |
N11 | C10 | N9 | C8 | 0.0° | 0.1° |
C10 | N11 | C12 | N24 | 179.6° | 180.0° |
C10 | N11 | C12 | C13 | 0.1° | 0.3° |
N9 | C10 | N11 | C12 | 0.1° | 0.2° |
C10 | N9 | C8 | C13 | 0.1° | 0.2° |
C10 | N9 | C8 | N7 | 178.9° | 179.8° |
N11 | C12 | N24 | C25 | 3.4° | 0.4° |
N11 | C12 | N24 | C13 | 179.6° | 179.7° |
N11 | C12 | N24 | C23 | 179.8° | 179.7° |
N11 | C12 | C13 | C8 | 0.0° | 0.2° |
N11 | C12 | C13 | C14 | 179.6° | 179.7° |
C12 | N11 | C10 | H8 | 179.9° | 180.0° |
C30 | C28 | C26 | H17 | 117.7° | 118.7° |
C28 | C30 | O31 | C32 | 124.4° | 118.8° |
C28 | C30 | O31 | H18 | 116.6° | 118.9° |
C28 | C30 | C32 | H18 | 120.2° | 122.3° |
C30 | C28 | C26 | C25 | 23.6° | 0.1° |
C28 | C30 | C32 | S33 | 73.3° | 175.0° |
C28 | C30 | O31 | C25 | 25.0° | 40.6° |
C30 | C28 | C26 | H16 | 93.9° | 118.7° |
C28 | C30 | C32 | H19 | 47.3° | 55.0° |
C28 | C30 | C32 | H20 | 166.0° | 65.0° |
C30 | C28 | O29 | H26 | 180.0° | 180.0° |
C26 | C28 | C30 | O31 | 0.7° | 24.0° |
C26 | C28 | C30 | C32 | 121.5° | 142.8° |
C28 | C26 | C25 | H16 | 117.4° | 118.6° |
C28 | C26 | C25 | O31 | 40.0° | 23.9° |
C28 | C26 | C25 | N24 | 160.0° | 142.8° |
C28 | C26 | C25 | H15 | 77.0° | 95.0° |
C26 | C28 | C30 | H18 | 118.2° | 94.9° |
C28 | C26 | O27 | H25 | 180.0° | 65.3° |
C26 | C28 | O29 | H26 | 65.5° | 65.4° |
O31 | C30 | C32 | H18 | 119.6° | 122.3° |
C30 | O31 | C25 | C26 | 41.2° | 40.5° |
O31 | C30 | C32 | S33 | 166.5° | 69.6° |
C30 | O31 | C25 | N24 | 165.8° | 159.4° |
C30 | O31 | C25 | H15 | 74.8° | 78.4° |
O31 | C30 | C28 | H17 | 118.4° | 94.6° |
O31 | C30 | C32 | H19 | 72.9° | 170.3° |
O31 | C30 | C32 | H20 | 45.9° | 50.3° |
C30 | C32 | S33 | H19 | 120.6° | 120.0° |
C30 | C32 | S33 | H20 | 120.6° | 120.0° |
C32 | C30 | O31 | C25 | 149.4° | 159.3° |
C32 | C30 | C28 | H17 | 3.9° | 24.2° |
C30 | C32 | H19 | H20 | 118.1° | 120.0° |
C26 | C25 | O31 | N24 | 124.6° | 118.8° |
C26 | C25 | O31 | H15 | 116.0° | 118.9° |
C26 | C25 | N24 | H15 | 122.5° | 122.3° |
C26 | C25 | N24 | C12 | 126.8° | 88.2° |
C26 | C25 | N24 | C23 | 57.5° | 91.9° |
C25 | C26 | C28 | H17 | 141.3° | 118.7° |
C25 | C26 | O27 | H25 | 68.8° | 180.0° |
N9 | C8 | C13 | C12 | 0.1° | 0.1° |
N9 | C8 | C13 | N7 | 179.0° | 179.9° |
N9 | C8 | C13 | C14 | 179.5° | 180.0° |
C8 | N9 | C10 | H8 | 180.0° | 179.7° |
N9 | C8 | N7 | H23 | 0.0° | 180.0° |
N9 | C8 | N7 | H24 | 120.0° | 0.1° |
S33 | C32 | C30 | H18 | 46.8° | 52.7° |
S33 | C32 | H19 | H20 | 118.1° | 120.0° |
C32 | S33 | C34 | H21 | 71.8° | 60.0° |
C32 | S33 | C34 | H22 | 46.6° | 59.9° |
O31 | C25 | N24 | H15 | 119.8° | 122.3° |
O31 | C25 | N24 | C12 | 115.5° | 156.4° |
O31 | C25 | N24 | C23 | 60.2° | 23.5° |
O31 | C25 | C26 | H16 | 77.4° | 94.7° |
C25 | O31 | C30 | H18 | 91.6° | 78.4° |
C25 | N24 | C12 | C23 | 176.4° | 179.9° |
C25 | N24 | C12 | C13 | 176.2° | 179.9° |
C25 | N24 | C23 | C14 | 176.0° | 180.0° |
C25 | N24 | C23 | H14 | 4.0° | 0.1° |
N24 | C25 | C26 | H16 | 42.6° | 24.2° |
N24 | C12 | C13 | C8 | 179.5° | 179.9° |
N24 | C12 | C13 | C14 | 0.0° | 0.0° |
C12 | N24 | C23 | C14 | 0.3° | 0.0° |
C12 | N24 | C23 | H14 | 179.7° | 180.0° |
C12 | N24 | C25 | H15 | 4.3° | 34.1° |
C13 | C12 | N24 | C23 | 0.2° | 0.0° |
C12 | C13 | C8 | C14 | 179.3° | 179.9° |
C12 | C13 | C8 | N7 | 178.9° | 180.0° |
C12 | C13 | C14 | C23 | 0.2° | 0.0° |
C12 | C13 | C14 | C15 | 177.2° | 180.0° |
N24 | C23 | C14 | C13 | 0.3° | 0.0° |
N24 | C23 | C14 | H14 | 180.0° | 180.0° |
N24 | C23 | C14 | C15 | 176.8° | 180.0° |
C23 | N24 | C25 | H15 | 180.0° | 145.8° |
C8 | C13 | C14 | C23 | 179.6° | 179.9° |
C8 | C13 | C14 | C15 | 2.2° | 0.1° |
C13 | C8 | N7 | H23 | 179.0° | 0.1° |
C13 | C8 | N7 | H24 | 59.0° | 180.0° |
N7 | C8 | C13 | C14 | 0.4° | 0.1° |
C8 | N7 | H23 | H24 | 120.0° | 179.9° |
C13 | C14 | C23 | C15 | 177.2° | 179.9° |
C13 | C14 | C15 | C16 | 5.0° | 52.4° |
C13 | C14 | C23 | H14 | 179.7° | 180.0° |
C23 | C14 | C15 | C16 | 171.7° | 127.7° |
C14 | C15 | C16 | C17 | 10.8° | 180.0° |
C15 | C14 | C23 | H14 | 3.1° | 0.1° |
C15 | C16 | C17 | C22 | 90.7° | 52.3° |
C15 | C16 | C17 | C18 | 86.3° | 127.4° |
C16 | C17 | C22 | C18 | 177.0° | 179.8° |
C16 | C17 | C22 | C21 | 176.9° | 179.7° |
C16 | C17 | C18 | C19 | 176.9° | 180.0° |
C16 | C17 | C18 | H9 | 3.2° | 0.0° |
C16 | C17 | C22 | H13 | 3.1° | 0.0° |
C17 | C22 | C21 | H13 | 180.0° | 179.7° |
C22 | C17 | C18 | C19 | 0.2° | 0.2° |
C17 | C22 | C21 | C20 | 0.1° | 0.6° |
C22 | C17 | C18 | H9 | 179.8° | 179.8° |
C17 | C22 | C21 | H12 | 180.0° | 179.7° |
C18 | C17 | C22 | C21 | 0.1° | 0.5° |
C17 | C18 | C19 | H9 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.1° | 0.1° |
C17 | C18 | C19 | H10 | 179.9° | 180.0° |
C18 | C17 | C22 | H13 | 179.9° | 179.8° |
C22 | C21 | C20 | H12 | 180.0° | 179.7° |
C22 | C21 | C20 | C19 | 0.0° | 0.3° |
C22 | C21 | C20 | H11 | 180.0° | 179.7° |
C18 | C19 | C20 | C21 | 0.0° | 0.0° |
C18 | C19 | C20 | H10 | 180.0° | 179.9° |
C18 | C19 | C20 | H11 | 180.0° | 180.0° |
C21 | C20 | C19 | H11 | 180.0° | 180.0° |
C21 | C20 | C19 | H10 | 180.0° | 179.9° |
C20 | C21 | C22 | H13 | 179.9° | 179.7° |
C20 | C19 | C18 | H9 | 179.9° | 179.9° |
C19 | C20 | C21 | H12 | 180.0° | 180.0° |
H1 | N | CA | H4 | 62.2° | 56.0° |
H2 | N | CA | H4 | 57.8° | 180.0° |
H4 | CA | CB | H6 | 156.5° | 175.0° |
H4 | CA | CB | H7 | 84.7° | 64.9° |
H6 | CB | C34 | H21 | 177.0° | 180.0° |
H6 | CB | C34 | H22 | 58.7° | 60.0° |
H7 | CB | C34 | H21 | 64.1° | 60.0° |
H7 | CB | C34 | H22 | 177.5° | 179.9° |
H9 | C18 | C19 | H10 | 0.1° | 0.1° |
H10 | C19 | C20 | H11 | 0.0° | 0.1° |
H11 | C20 | C21 | H12 | 0.0° | 0.0° |
H12 | C21 | C22 | H13 | 0.0° | 0.0° |
H15 | C25 | C26 | H16 | 165.6° | 146.4° |
H16 | C26 | C28 | H17 | 23.8° | 0.1° |
H16 | C26 | O27 | H25 | 55.9° | 57.4° |
H17 | C28 | C30 | H18 | 124.2° | 146.4° |
H17 | C28 | O29 | H26 | 57.7° | 57.2° |
H18 | C30 | C32 | H19 | 167.5° | 67.3° |
H18 | C30 | C32 | H20 | 73.8° | 172.7° |