325
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O30 | C16 | doub | 1.22Å | 1.23Å | |
C16 | C17 | sing | 1.48Å | 1.49Å | |
C16 | C13 | sing | 1.47Å | 1.50Å | |
C17 | C22 | doub | 1.40Å | 1.47Å | Aromatic |
C17 | C18 | sing | 1.40Å | 1.46Å | Aromatic |
C22 | F28 | sing | 1.35Å | 1.33Å | |
C22 | C21 | sing | 1.39Å | 1.48Å | Aromatic |
C21 | N23 | sing | 1.40Å | 1.35Å | |
C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
N23 | S24 | sing | 1.66Å | 1.61Å | |
N23 | HN23 | sing | 0.97Å | 1.00Å | |
S24 | C26 | sing | 1.81Å | 1.67Å | |
S24 | O27 | doub | 1.42Å | 1.44Å | |
S24 | O25 | doub | 1.42Å | 1.44Å | |
C26 | C31 | sing | 1.53Å | 1.51Å | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
C26 | H26A | sing | 1.09Å | 1.10Å | |
C31 | H31 | sing | 1.09Å | 1.10Å | |
C31 | H31A | sing | 1.09Å | 1.10Å | |
C31 | H31B | sing | 1.09Å | 1.10Å | |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C18 | F29 | sing | 1.35Å | 1.33Å | |
C13 | C11 | sing | 1.47Å | 1.48Å | Aromatic |
C13 | C14 | doub | 1.37Å | 1.40Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
C11 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
C12 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C10 | N15 | sing | 1.38Å | 1.32Å | Aromatic |
C10 | N9 | doub | 1.33Å | 1.44Å | Aromatic |
N15 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
N9 | C8 | sing | 1.31Å | 1.33Å | Aromatic |
C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C7 | C6 | sing | 1.48Å | 1.50Å | |
C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
C5 | N4 | sing | 1.32Å | 1.37Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
N4 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
N15 | H16 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O30 | C16 | C17 | 116.4° | 120.0° |
O30 | C16 | C13 | 123.4° | 120.0° |
C17 | C16 | C13 | 120.2° | 120.0° |
C16 | C17 | C22 | 124.3° | 120.2° |
C16 | C17 | C18 | 120.0° | 120.1° |
C16 | C13 | C11 | 129.7° | 126.8° |
C16 | C13 | C14 | 126.7° | 126.8° |
C22 | C17 | C18 | 115.7° | 119.7° |
C17 | C22 | F28 | 122.2° | 120.1° |
C17 | C22 | C21 | 120.6° | 119.8° |
C17 | C18 | C19 | 121.3° | 120.0° |
C17 | C18 | F29 | 117.9° | 120.0° |
F28 | C22 | C21 | 117.2° | 120.1° |
C22 | C21 | N23 | 114.5° | 120.0° |
C22 | C21 | C20 | 119.5° | 120.0° |
N23 | C21 | C20 | 126.0° | 120.0° |
C21 | N23 | S24 | 127.7° | 120.0° |
C21 | N23 | HN23 | 104.8° | 120.0° |
C21 | C20 | C19 | 120.4° | 120.3° |
C21 | C20 | H20 | 119.8° | 119.8° |
S24 | N23 | HN23 | 104.7° | 120.0° |
N23 | S24 | C26 | 113.1° | 104.5° |
N23 | S24 | O27 | 108.7° | 104.3° |
N23 | S24 | O25 | 109.7° | 104.3° |
C26 | S24 | O27 | 102.9° | 110.5° |
C26 | S24 | O25 | 110.6° | 110.5° |
S24 | C26 | C31 | 113.6° | 109.5° |
S24 | C26 | H26 | 108.4° | 109.5° |
S24 | C26 | H26A | 108.4° | 109.4° |
O27 | S24 | O25 | 111.6° | 121.1° |
C31 | C26 | H26 | 108.4° | 109.5° |
C31 | C26 | H26A | 108.4° | 109.4° |
C26 | C31 | H31 | 109.5° | 109.5° |
C26 | C31 | H31A | 109.4° | 109.5° |
C26 | C31 | H31B | 109.5° | 109.5° |
H26 | C26 | H26A | 109.5° | 109.5° |
H31 | C31 | H31A | 109.5° | 109.4° |
H31 | C31 | H31B | 109.5° | 109.4° |
H31A | C31 | H31B | 109.5° | 109.5° |
C19 | C20 | H20 | 119.8° | 119.8° |
C20 | C19 | C18 | 122.4° | 120.2° |
C20 | C19 | H19 | 118.8° | 119.9° |
C18 | C19 | H19 | 118.8° | 119.9° |
C19 | C18 | F29 | 120.8° | 120.0° |
C11 | C13 | C14 | 103.6° | 106.4° |
C13 | C11 | C12 | 137.2° | 134.2° |
C13 | C11 | C10 | 104.7° | 106.0° |
C13 | C14 | N15 | 112.5° | 109.7° |
C13 | C14 | H14 | 123.7° | 125.2° |
C12 | C11 | C10 | 118.1° | 119.7° |
C11 | C12 | C7 | 117.5° | 118.0° |
C11 | C12 | H12 | 121.3° | 121.0° |
C11 | C10 | N15 | 111.4° | 107.3° |
C11 | C10 | N9 | 121.1° | 119.9° |
C7 | C12 | H12 | 121.2° | 121.0° |
C12 | C7 | C8 | 121.7° | 119.1° |
C12 | C7 | C6 | 123.3° | 120.5° |
N15 | C10 | N9 | 127.5° | 132.8° |
C10 | N15 | C14 | 107.9° | 110.6° |
C10 | N15 | H16 | 126.0° | 124.7° |
C10 | N9 | C8 | 119.0° | 121.9° |
N15 | C14 | H14 | 123.7° | 125.1° |
C14 | N15 | H16 | 126.1° | 124.7° |
N9 | C8 | C7 | 122.6° | 121.3° |
N9 | C8 | H8 | 118.7° | 119.3° |
C7 | C8 | H8 | 118.7° | 119.3° |
C8 | C7 | C6 | 114.9° | 120.5° |
C7 | C6 | C5 | 123.3° | 120.5° |
C7 | C6 | C1 | 118.7° | 120.5° |
C5 | C6 | C1 | 117.8° | 119.0° |
C6 | C5 | N4 | 121.0° | 120.6° |
C6 | C5 | H5 | 119.5° | 119.7° |
C6 | C1 | C2 | 119.8° | 118.3° |
C6 | C1 | H1 | 120.1° | 120.9° |
N4 | C5 | H5 | 119.5° | 119.7° |
C5 | N4 | C3 | 122.3° | 121.9° |
N4 | C3 | C2 | 118.1° | 121.0° |
N4 | C3 | H3 | 121.0° | 119.5° |
C2 | C3 | H3 | 120.9° | 119.5° |
C3 | C2 | C1 | 120.9° | 119.3° |
C3 | C2 | H2 | 119.6° | 120.4° |
C1 | C2 | H2 | 119.5° | 120.4° |
C2 | C1 | H1 | 120.1° | 120.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O30 | C16 | C17 | C13 | 179.6° | 179.7° |
O30 | C16 | C17 | C22 | 76.4° | 95.0° |
O30 | C16 | C17 | C18 | 102.6° | 84.8° |
O30 | C16 | C13 | C11 | 0.2° | 5.0° |
O30 | C16 | C13 | C14 | 177.2° | 175.3° |
C16 | C17 | C22 | C18 | 179.0° | 179.8° |
C16 | C17 | C22 | F28 | 1.4° | 0.1° |
C16 | C17 | C22 | C21 | 179.2° | 180.0° |
C16 | C17 | C18 | C19 | 178.9° | 179.7° |
C16 | C17 | C18 | F29 | 1.2° | 0.0° |
C17 | C16 | C13 | C11 | 179.3° | 175.2° |
C17 | C16 | C13 | C14 | 2.4° | 4.5° |
C13 | C16 | C17 | C22 | 103.2° | 85.3° |
C13 | C16 | C17 | C18 | 77.9° | 94.9° |
C16 | C13 | C11 | C14 | 177.5° | 179.7° |
C16 | C13 | C11 | C12 | 2.6° | 0.0° |
C16 | C13 | C11 | C10 | 177.9° | 180.0° |
C16 | C13 | C14 | N15 | 178.5° | 179.9° |
C16 | C13 | C14 | H14 | 1.5° | 0.1° |
C17 | C22 | F28 | C21 | 179.5° | 179.9° |
C17 | C22 | C21 | N23 | 179.0° | 179.9° |
C17 | C22 | C21 | C20 | 0.4° | 0.0° |
C22 | C17 | C18 | C19 | 0.1° | 0.5° |
C22 | C17 | C18 | F29 | 179.7° | 179.8° |
C18 | C17 | C22 | F28 | 179.7° | 179.7° |
C18 | C17 | C22 | C21 | 0.2° | 0.2° |
C17 | C18 | C19 | C20 | 0.3° | 0.5° |
C17 | C18 | C19 | F29 | 179.9° | 179.8° |
C17 | C18 | C19 | H19 | 179.7° | 179.8° |
F28 | C22 | C21 | N23 | 0.5° | 0.0° |
F28 | C22 | C21 | C20 | 179.9° | 179.9° |
C22 | C21 | N23 | C20 | 179.4° | 179.9° |
C22 | C21 | N23 | S24 | 173.3° | 144.5° |
C22 | C21 | N23 | HN23 | 64.3° | 35.4° |
C22 | C21 | C20 | C19 | 0.2° | 0.1° |
C22 | C21 | C20 | H20 | 179.8° | 180.0° |
C21 | N23 | S24 | HN23 | 122.4° | 179.9° |
C21 | N23 | S24 | C26 | 50.4° | 59.9° |
C21 | N23 | S24 | O27 | 164.0° | 176.0° |
C21 | N23 | S24 | O25 | 73.7° | 56.1° |
N23 | C21 | C20 | C19 | 179.2° | 180.0° |
N23 | C21 | C20 | H20 | 0.8° | 0.1° |
C20 | C21 | N23 | S24 | 6.0° | 35.6° |
C20 | C21 | N23 | HN23 | 116.4° | 144.5° |
C21 | C20 | C19 | H20 | 180.0° | 179.9° |
C21 | C20 | C19 | C18 | 0.2° | 0.3° |
C21 | C20 | C19 | H19 | 179.8° | 180.0° |
N23 | S24 | C26 | O27 | 117.2° | 111.7° |
N23 | S24 | C26 | O25 | 123.6° | 111.6° |
N23 | S24 | O27 | O25 | 121.1° | 116.8° |
N23 | S24 | C26 | C31 | 75.0° | 180.0° |
N23 | S24 | C26 | H26 | 45.6° | 60.0° |
N23 | S24 | C26 | H26A | 164.4° | 60.0° |
HN23 | N23 | S24 | C26 | 172.8° | 120.0° |
HN23 | N23 | S24 | O27 | 73.5° | 4.0° |
HN23 | N23 | S24 | O25 | 48.7° | 123.9° |
C26 | S24 | O27 | O25 | 118.6° | 131.5° |
S24 | C26 | C31 | H26 | 120.6° | 120.0° |
S24 | C26 | C31 | H26A | 120.6° | 120.0° |
S24 | C26 | H26 | H26A | 118.1° | 120.0° |
S24 | C26 | C31 | H31 | 180.0° | 60.0° |
S24 | C26 | C31 | H31A | 60.0° | 180.0° |
S24 | C26 | C31 | H31B | 60.0° | 59.9° |
O27 | S24 | C26 | C31 | 42.2° | 68.3° |
O27 | S24 | C26 | H26 | 162.8° | 171.6° |
O27 | S24 | C26 | H26A | 78.4° | 51.6° |
O25 | S24 | C26 | C31 | 161.5° | 68.4° |
O25 | S24 | C26 | H26 | 77.9° | 51.6° |
O25 | S24 | C26 | H26A | 40.9° | 171.7° |
C31 | C26 | H26 | H26A | 118.1° | 120.0° |
C26 | C31 | H31 | H31A | 120.0° | 120.0° |
C26 | C31 | H31 | H31B | 120.0° | 120.0° |
C26 | C31 | H31A | H31B | 120.0° | 120.1° |
H26 | C26 | C31 | H31 | 59.4° | 60.0° |
H26 | C26 | C31 | H31A | 179.4° | 59.9° |
H26 | C26 | C31 | H31B | 60.6° | 180.0° |
H26A | C26 | C31 | H31 | 59.4° | 180.0° |
H26A | C26 | C31 | H31A | 60.6° | 60.1° |
H26A | C26 | C31 | H31B | 179.4° | 60.0° |
H31 | C31 | H31A | H31B | 120.0° | 119.9° |
C20 | C19 | C18 | H19 | 180.0° | 179.7° |
C20 | C19 | C18 | F29 | 179.5° | 179.7° |
H20 | C20 | C19 | C18 | 179.8° | 179.8° |
H20 | C20 | C19 | H19 | 0.2° | 0.1° |
H19 | C19 | C18 | F29 | 0.4° | 0.0° |
C13 | C11 | C12 | C10 | 179.5° | 180.0° |
C13 | C11 | C12 | C7 | 178.5° | 179.9° |
C13 | C11 | C12 | H12 | 1.5° | 0.0° |
C13 | C11 | C10 | N15 | 0.3° | 0.0° |
C13 | C11 | C10 | N9 | 179.3° | 180.0° |
C11 | C13 | C14 | N15 | 0.9° | 0.4° |
C11 | C13 | C14 | H14 | 179.1° | 179.8° |
C14 | C13 | C11 | C12 | 179.9° | 179.7° |
C14 | C13 | C11 | C10 | 0.4° | 0.2° |
C13 | C14 | N15 | C10 | 1.1° | 0.4° |
C13 | C14 | N15 | H14 | 180.0° | 179.8° |
C13 | C14 | N15 | H16 | 178.9° | 179.9° |
C11 | C12 | C7 | H12 | 180.0° | 180.0° |
C12 | C11 | C10 | N15 | 179.3° | 180.0° |
C12 | C11 | C10 | N9 | 0.3° | 0.0° |
C11 | C12 | C7 | C8 | 1.7° | 0.1° |
C11 | C12 | C7 | C6 | 177.6° | 180.0° |
C10 | C11 | C12 | C7 | 1.0° | 0.0° |
C10 | C11 | C12 | H12 | 179.0° | 180.0° |
C11 | C10 | N15 | N9 | 178.9° | 180.0° |
C11 | C10 | N15 | C14 | 0.9° | 0.3° |
C11 | C10 | N9 | C8 | 0.3° | 0.0° |
C11 | C10 | N15 | H16 | 179.1° | 180.0° |
C12 | C7 | C8 | N9 | 1.7° | 0.1° |
C12 | C7 | C8 | C6 | 176.2° | 179.9° |
C12 | C7 | C8 | H8 | 178.3° | 179.9° |
C12 | C7 | C6 | C5 | 135.0° | 0.0° |
C12 | C7 | C6 | C1 | 49.5° | 179.8° |
H12 | C12 | C7 | C8 | 178.3° | 180.0° |
H12 | C12 | C7 | C6 | 2.4° | 0.0° |
C10 | N15 | C14 | H16 | 180.0° | 179.7° |
C10 | N15 | C14 | H14 | 178.9° | 179.8° |
N15 | C10 | N9 | C8 | 179.1° | 180.0° |
N9 | C10 | N15 | C14 | 179.8° | 179.7° |
C10 | N9 | C8 | C7 | 1.0° | 0.0° |
C10 | N9 | C8 | H8 | 179.0° | 180.0° |
N9 | C10 | N15 | H16 | 0.2° | 0.0° |
H14 | C14 | N15 | H16 | 1.1° | 0.1° |
N9 | C8 | C7 | H8 | 180.0° | 180.0° |
N9 | C8 | C7 | C6 | 177.9° | 180.0° |
C8 | C7 | C6 | C5 | 48.8° | 179.9° |
C8 | C7 | C6 | C1 | 126.6° | 0.3° |
H8 | C8 | C7 | C6 | 2.1° | 0.0° |
C7 | C6 | C5 | C1 | 175.5° | 179.8° |
C7 | C6 | C5 | N4 | 178.7° | 180.0° |
C7 | C6 | C5 | H5 | 1.3° | 0.0° |
C7 | C6 | C1 | C2 | 178.5° | 179.7° |
C7 | C6 | C1 | H1 | 1.5° | 0.1° |
C6 | C5 | N4 | H5 | 180.0° | 180.0° |
C6 | C5 | N4 | C3 | 2.2° | 0.0° |
C5 | C6 | C1 | C2 | 2.9° | 0.5° |
C5 | C6 | C1 | H1 | 177.2° | 179.7° |
C1 | C6 | C5 | N4 | 3.2° | 0.2° |
C1 | C6 | C5 | H5 | 176.8° | 179.8° |
C6 | C1 | C2 | C3 | 1.5° | 0.5° |
C6 | C1 | C2 | H1 | 180.0° | 179.8° |
C6 | C1 | C2 | H2 | 178.5° | 179.7° |
C5 | N4 | C3 | C2 | 0.7° | 0.0° |
C5 | N4 | C3 | H3 | 179.3° | 180.0° |
H5 | C5 | N4 | C3 | 177.8° | 180.0° |
N4 | C3 | C2 | H3 | 180.0° | 180.0° |
N4 | C3 | C2 | C1 | 0.4° | 0.3° |
N4 | C3 | C2 | H2 | 179.6° | 180.0° |
C3 | C2 | C1 | H2 | 180.0° | 179.7° |
C3 | C2 | C1 | H1 | 178.5° | 179.7° |
H3 | C3 | C2 | C1 | 179.6° | 179.8° |
H3 | C3 | C2 | H2 | 0.4° | 0.0° |
H2 | C2 | C1 | H1 | 1.5° | 0.1° |