435
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
C1 | C27 | sing | 1.51Å | 1.51Å | |
C2 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
C3 | N9 | sing | 1.36Å | 1.42Å | |
C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
C5 | C8 | sing | 1.51Å | 1.48Å | |
C6 | O7 | sing | 1.36Å | 1.38Å | |
N9 | N10 | doub | 1.29Å | 1.27Å | |
N10 | C11 | sing | 1.37Å | 1.41Å | |
C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
C11 | C16 | sing | 1.40Å | 1.37Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
C14 | S17 | sing | 1.76Å | 1.66Å | |
C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
S17 | O18 | doub | 1.42Å | 1.47Å | |
S17 | O19 | doub | 1.42Å | 1.48Å | |
S17 | N20 | sing | 1.66Å | 1.64Å | |
N20 | C21 | sing | 1.39Å | 1.34Å | |
C21 | N22 | doub | 1.32Å | 1.37Å | Aromatic |
C21 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
N22 | C23 | sing | 1.32Å | 1.34Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
C8 | H8B | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
N20 | HN20 | sing | 0.97Å | 1.00Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C27 | H27 | sing | 1.09Å | 1.10Å | |
C27 | H27A | sing | 1.09Å | 1.10Å | |
C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 118.5° | 120.1° |
C2 | C1 | C27 | 120.8° | 120.0° |
C1 | C2 | C3 | 123.2° | 119.9° |
C1 | C2 | H2 | 118.4° | 120.0° |
C6 | C1 | C27 | 120.6° | 119.9° |
C1 | C6 | C5 | 120.7° | 120.2° |
C1 | C6 | O7 | 120.1° | 119.9° |
C1 | C27 | H27 | 109.5° | 109.5° |
C1 | C27 | H27A | 109.4° | 109.4° |
C1 | C27 | H27B | 109.5° | 109.4° |
C2 | C3 | C4 | 118.5° | 119.7° |
C2 | C3 | N9 | 119.3° | 120.1° |
C3 | C2 | H2 | 118.4° | 120.0° |
C4 | C3 | N9 | 121.8° | 120.2° |
C3 | C4 | C5 | 119.3° | 119.9° |
C3 | C4 | H4 | 120.3° | 120.0° |
C3 | N9 | N10 | 116.7° | 120.0° |
C4 | C5 | C6 | 119.6° | 120.1° |
C4 | C5 | C8 | 120.1° | 119.9° |
C5 | C4 | H4 | 120.3° | 120.1° |
C6 | C5 | C8 | 120.3° | 119.9° |
C5 | C6 | O7 | 119.3° | 119.9° |
C5 | C8 | H8 | 109.5° | 109.5° |
C5 | C8 | H8A | 109.5° | 109.4° |
C5 | C8 | H8B | 109.5° | 109.4° |
C6 | O7 | HO7 | 109.5° | 114.0° |
N9 | N10 | C11 | 119.8° | 120.0° |
N10 | C11 | C12 | 118.8° | 120.2° |
N10 | C11 | C16 | 121.5° | 120.2° |
C12 | C11 | C16 | 119.2° | 119.6° |
C11 | C12 | C13 | 122.2° | 119.9° |
C11 | C12 | H12 | 118.9° | 120.1° |
C11 | C16 | C15 | 119.1° | 119.9° |
C11 | C16 | H16 | 120.5° | 120.0° |
C12 | C13 | C14 | 120.8° | 120.2° |
C13 | C12 | H12 | 118.9° | 120.0° |
C12 | C13 | H13 | 119.6° | 119.9° |
C13 | C14 | C15 | 116.2° | 120.3° |
C13 | C14 | S17 | 119.6° | 119.9° |
C14 | C13 | H13 | 119.6° | 119.9° |
C15 | C14 | S17 | 124.1° | 119.8° |
C14 | C15 | C16 | 122.2° | 120.2° |
C14 | C15 | H15 | 118.9° | 119.9° |
C14 | S17 | O18 | 108.2° | 106.4° |
C14 | S17 | O19 | 102.1° | 106.4° |
C14 | S17 | N20 | 111.4° | 107.3° |
C16 | C15 | H15 | 118.9° | 119.9° |
C15 | C16 | H16 | 120.5° | 120.1° |
O18 | S17 | O19 | 118.3° | 123.1° |
O18 | S17 | N20 | 104.2° | 106.4° |
O19 | S17 | N20 | 112.7° | 106.4° |
S17 | N20 | C21 | 126.2° | 119.9° |
S17 | N20 | HN20 | 105.2° | 120.0° |
N20 | C21 | N22 | 116.7° | 119.7° |
N20 | C21 | C26 | 122.1° | 119.7° |
C21 | N20 | HN20 | 105.1° | 120.1° |
N22 | C21 | C26 | 121.2° | 120.6° |
C21 | N22 | C23 | 121.5° | 121.6° |
C21 | C26 | C25 | 117.9° | 119.1° |
C21 | C26 | H26 | 121.0° | 120.5° |
N22 | C23 | C24 | 119.9° | 120.9° |
N22 | C23 | H23 | 120.0° | 119.6° |
C23 | C24 | C25 | 119.6° | 119.3° |
C24 | C23 | H23 | 120.0° | 119.6° |
C23 | C24 | H24 | 120.2° | 120.4° |
C24 | C25 | C26 | 120.0° | 118.5° |
C25 | C24 | H24 | 120.2° | 120.3° |
C24 | C25 | H25 | 120.0° | 120.7° |
C26 | C25 | H25 | 120.0° | 120.8° |
C25 | C26 | H26 | 121.1° | 120.4° |
H8 | C8 | H8A | 109.4° | 109.5° |
H8 | C8 | H8B | 109.5° | 109.5° |
H8A | C8 | H8B | 109.4° | 109.5° |
H27 | C27 | H27A | 109.4° | 109.5° |
H27 | C27 | H27B | 109.5° | 109.5° |
H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C27 | 176.4° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 5.6° | 0.0° |
C1 | C2 | C3 | N9 | 178.9° | 180.0° |
C2 | C1 | C6 | C5 | 3.7° | 0.0° |
C2 | C1 | C6 | O7 | 177.4° | 180.0° |
C2 | C1 | C27 | H27 | 88.1° | 90.0° |
C2 | C1 | C27 | H27A | 151.9° | 150.0° |
C2 | C1 | C27 | H27B | 31.9° | 30.0° |
C6 | C1 | C2 | C3 | 6.3° | 0.0° |
C1 | C6 | C5 | C4 | 0.8° | 0.0° |
C1 | C6 | C5 | O7 | 178.9° | 180.0° |
C1 | C6 | C5 | C8 | 177.0° | 180.0° |
C6 | C1 | C2 | H2 | 173.7° | 179.9° |
C1 | C6 | O7 | HO7 | 180.0° | 90.0° |
C6 | C1 | C27 | H27 | 88.1° | 90.3° |
C6 | C1 | C27 | H27A | 31.8° | 29.7° |
C6 | C1 | C27 | H27B | 151.8° | 149.8° |
C27 | C1 | C2 | C3 | 177.3° | 179.7° |
C27 | C1 | C6 | C5 | 179.9° | 179.7° |
C27 | C1 | C6 | O7 | 1.0° | 0.2° |
C27 | C1 | C2 | H2 | 2.7° | 0.4° |
C1 | C27 | H27 | H27A | 120.0° | 120.0° |
C1 | C27 | H27 | H27B | 120.0° | 120.0° |
C1 | C27 | H27A | H27B | 120.0° | 120.0° |
C2 | C3 | C4 | N9 | 173.1° | 180.0° |
C2 | C3 | C4 | C5 | 2.4° | 0.0° |
C2 | C3 | N9 | N10 | 179.2° | 180.0° |
C2 | C3 | C4 | H4 | 177.6° | 180.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.0° |
C3 | C4 | C5 | C8 | 177.7° | 180.0° |
C4 | C3 | N9 | N10 | 6.1° | 0.1° |
C4 | C3 | C2 | H2 | 174.4° | 179.9° |
N9 | C3 | C4 | C5 | 175.5° | 179.9° |
C3 | N9 | N10 | C11 | 176.2° | 180.0° |
N9 | C3 | C2 | H2 | 1.1° | 0.0° |
N9 | C3 | C4 | H4 | 4.5° | 0.0° |
C4 | C5 | C6 | C8 | 177.8° | 180.0° |
C4 | C5 | C6 | O7 | 179.7° | 180.0° |
C4 | C5 | C8 | H8 | 88.9° | 90.0° |
C4 | C5 | C8 | H8A | 151.1° | 150.0° |
C4 | C5 | C8 | H8B | 31.1° | 30.0° |
C6 | C5 | C4 | H4 | 179.9° | 180.0° |
C5 | C6 | O7 | HO7 | 1.1° | 90.0° |
C6 | C5 | C8 | H8 | 88.9° | 90.0° |
C6 | C5 | C8 | H8A | 31.1° | 30.0° |
C6 | C5 | C8 | H8B | 151.1° | 150.0° |
C8 | C5 | C6 | O7 | 1.9° | 0.0° |
C8 | C5 | C4 | H4 | 2.3° | 0.1° |
C5 | C8 | H8 | H8A | 120.0° | 120.0° |
C5 | C8 | H8 | H8B | 120.0° | 120.0° |
C5 | C8 | H8A | H8B | 120.0° | 119.9° |
N9 | N10 | C11 | C12 | 176.4° | 180.0° |
N9 | N10 | C11 | C16 | 12.3° | 0.2° |
N10 | C11 | C12 | C16 | 171.5° | 179.8° |
N10 | C11 | C12 | C13 | 178.4° | 179.9° |
N10 | C11 | C16 | C15 | 177.2° | 179.7° |
N10 | C11 | C12 | H12 | 1.6° | 0.0° |
N10 | C11 | C16 | H16 | 2.8° | 0.1° |
C11 | C12 | C13 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 4.5° | 0.0° |
C12 | C11 | C16 | C15 | 6.0° | 0.5° |
C11 | C12 | C13 | H13 | 175.5° | 180.0° |
C12 | C11 | C16 | H16 | 174.1° | 179.7° |
C16 | C11 | C12 | C13 | 6.9° | 0.3° |
C11 | C16 | C15 | C14 | 3.1° | 0.5° |
C11 | C16 | C15 | H16 | 180.0° | 179.7° |
C16 | C11 | C12 | H12 | 173.1° | 179.8° |
C11 | C16 | C15 | H15 | 176.9° | 179.7° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 1.3° | 0.0° |
C12 | C13 | C14 | S17 | 175.9° | 180.0° |
C13 | C14 | C15 | S17 | 177.1° | 180.0° |
C13 | C14 | C15 | C16 | 0.7° | 0.3° |
C13 | C14 | S17 | O18 | 43.9° | 156.4° |
C13 | C14 | S17 | O19 | 169.4° | 23.5° |
C13 | C14 | S17 | N20 | 70.1° | 90.0° |
C14 | C13 | C12 | H12 | 175.5° | 179.9° |
C13 | C14 | C15 | H15 | 179.3° | 179.9° |
C14 | C15 | C16 | H15 | 180.0° | 179.8° |
C15 | C14 | S17 | O18 | 139.1° | 23.6° |
C15 | C14 | S17 | O19 | 13.6° | 156.5° |
C15 | C14 | S17 | N20 | 107.0° | 90.0° |
C15 | C14 | C13 | H13 | 178.7° | 180.0° |
C14 | C15 | C16 | H16 | 177.0° | 179.7° |
S17 | C14 | C15 | C16 | 176.5° | 179.7° |
C14 | S17 | O18 | O19 | 115.3° | 122.9° |
C14 | S17 | O18 | N20 | 118.6° | 114.2° |
C14 | S17 | O19 | N20 | 119.6° | 114.1° |
C14 | S17 | N20 | C21 | 65.9° | 65.0° |
S17 | C14 | C13 | H13 | 4.1° | 0.0° |
S17 | C14 | C15 | H15 | 3.5° | 0.1° |
C14 | S17 | N20 | HN20 | 171.9° | 114.9° |
O18 | S17 | O19 | N20 | 121.8° | 123.0° |
O18 | S17 | N20 | C21 | 177.7° | 48.6° |
O18 | S17 | N20 | HN20 | 55.5° | 131.5° |
O19 | S17 | N20 | C21 | 48.3° | 178.5° |
O19 | S17 | N20 | HN20 | 74.0° | 1.4° |
S17 | N20 | C21 | HN20 | 122.2° | 180.0° |
S17 | N20 | C21 | N22 | 167.3° | 0.0° |
S17 | N20 | C21 | C26 | 10.9° | 179.8° |
N20 | C21 | N22 | C26 | 178.1° | 179.7° |
N20 | C21 | N22 | C23 | 178.9° | 180.0° |
N20 | C21 | C26 | C25 | 178.1° | 179.7° |
N20 | C21 | C26 | H26 | 1.8° | 0.0° |
C21 | N22 | C23 | C24 | 1.2° | 0.0° |
N22 | C21 | C26 | C25 | 0.1° | 0.6° |
N22 | C21 | N20 | HN20 | 70.5° | 180.0° |
C21 | N22 | C23 | H23 | 178.8° | 180.0° |
N22 | C21 | C26 | H26 | 179.9° | 179.7° |
C26 | C21 | N22 | C23 | 0.8° | 0.3° |
C21 | C26 | C25 | C24 | 0.2° | 0.6° |
C21 | C26 | C25 | H26 | 180.0° | 179.7° |
C26 | C21 | N20 | HN20 | 111.4° | 0.3° |
C21 | C26 | C25 | H25 | 179.8° | 179.7° |
N22 | C23 | C24 | H23 | 180.0° | 180.0° |
N22 | C23 | C24 | C25 | 0.9° | 0.0° |
N22 | C23 | C24 | H24 | 179.1° | 180.0° |
C23 | C24 | C25 | H24 | 180.0° | 179.9° |
C23 | C24 | C25 | C26 | 0.2° | 0.3° |
C23 | C24 | C25 | H25 | 179.8° | 180.0° |
C24 | C25 | C26 | H25 | 180.0° | 179.7° |
C25 | C24 | C23 | H23 | 179.1° | 180.0° |
C24 | C25 | C26 | H26 | 179.9° | 179.7° |
C26 | C25 | C24 | H24 | 179.8° | 179.7° |
H8 | C8 | H8A | H8B | 120.0° | 120.1° |
H12 | C12 | C13 | H13 | 4.5° | 0.1° |
H15 | C15 | C16 | H16 | 3.0° | 0.1° |
H23 | C23 | C24 | H24 | 0.9° | 0.0° |
H24 | C24 | C25 | H25 | 0.2° | 0.0° |
H25 | C25 | C26 | H26 | 0.1° | 0.0° |
H27 | C27 | H27A | H27B | 120.0° | 120.0° |