055
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | CL1 | sing | 1.74Å | 1.79Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | C31 | sing | 1.51Å | 1.50Å | |
| C26 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å | |
| C25 | N24 | sing | 1.40Å | 1.38Å | |
| C23 | N24 | sing | 1.35Å | 1.35Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| N22 | C23 | sing | 1.35Å | 1.33Å | |
| C23 | O33 | doub | 1.22Å | 1.23Å | |
| C5 | N22 | sing | 1.40Å | 1.37Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.42Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | C4 | sing | 1.48Å | 1.49Å | |
| N12 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O14 | doub | 1.22Å | 1.22Å | |
| C13 | N12 | sing | 1.47Å | 1.44Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C16 | C13 | sing | 1.51Å | 1.50Å | |
| C46 | C13 | sing | 1.51Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O20 | C16 | doub | 1.21Å | 1.26Å | |
| O21 | C16 | sing | 1.34Å | 1.24Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| C47 | C46 | doub | 1.38Å | 1.53Å | Aromatic |
| C46 | C51 | sing | 1.38Å | 1.54Å | Aromatic |
| C47 | C48 | sing | 1.38Å | 1.52Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | doub | 1.38Å | 1.52Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | C50 | sing | 1.38Å | 1.52Å | Aromatic |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C51 | C50 | doub | 1.38Å | 1.52Å | Aromatic |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C30 | C29 | 117.7° | 120.1° |
| CL1 | C30 | C25 | 120.3° | 120.0° |
| C29 | C30 | C25 | 122.0° | 119.9° |
| C30 | C29 | C28 | 120.3° | 120.1° |
| C30 | C29 | H29 | 119.9° | 120.0° |
| C30 | C25 | C26 | 116.7° | 119.8° |
| C30 | C25 | N24 | 121.9° | 120.1° |
| C28 | C29 | H29 | 119.9° | 120.0° |
| C29 | C28 | C27 | 118.9° | 120.1° |
| C29 | C28 | H28 | 120.5° | 119.9° |
| C27 | C28 | H28 | 120.6° | 119.9° |
| C28 | C27 | C26 | 120.7° | 120.1° |
| C28 | C27 | H27 | 119.7° | 120.0° |
| C26 | C27 | H27 | 119.6° | 120.0° |
| C27 | C26 | C31 | 117.8° | 120.0° |
| C27 | C26 | C25 | 121.3° | 120.0° |
| C31 | C26 | C25 | 120.8° | 120.0° |
| C26 | C31 | H31 | 109.5° | 109.5° |
| C26 | C31 | H31A | 109.5° | 109.5° |
| C26 | C31 | H31B | 109.4° | 109.5° |
| C26 | C25 | N24 | 120.2° | 120.1° |
| H31 | C31 | H31A | 109.5° | 109.5° |
| H31 | C31 | H31B | 109.5° | 109.4° |
| H31A | C31 | H31B | 109.5° | 109.5° |
| C25 | N24 | C23 | 122.0° | 120.0° |
| C25 | N24 | HN24 | 119.0° | 120.0° |
| C23 | N24 | HN24 | 119.0° | 120.0° |
| N24 | C23 | N22 | 123.9° | 120.0° |
| N24 | C23 | O33 | 115.6° | 120.0° |
| N22 | C23 | O33 | 120.4° | 120.0° |
| C23 | N22 | C5 | 126.8° | 120.0° |
| C23 | N22 | HN22 | 116.6° | 120.1° |
| C5 | N22 | HN22 | 116.6° | 119.9° |
| N22 | C5 | C4 | 116.3° | 119.7° |
| N22 | C5 | C6 | 126.1° | 119.7° |
| C4 | C5 | C6 | 117.5° | 120.7° |
| C5 | C4 | C3 | 121.0° | 120.4° |
| C5 | C4 | C11 | 119.1° | 119.8° |
| C5 | C6 | C1 | 121.5° | 120.0° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| C1 | C6 | H6 | 119.3° | 120.0° |
| C6 | C1 | C2 | 120.1° | 119.8° |
| C6 | C1 | C7 | 120.2° | 121.0° |
| C2 | C1 | C7 | 119.7° | 119.2° |
| C1 | C2 | C10 | 120.4° | 119.4° |
| C1 | C2 | C3 | 119.1° | 119.6° |
| C1 | C7 | C8 | 120.6° | 119.7° |
| C1 | C7 | H7 | 119.7° | 120.1° |
| C8 | C7 | H7 | 119.7° | 120.2° |
| C7 | C8 | C9 | 119.2° | 121.0° |
| C7 | C8 | H8 | 120.4° | 119.5° |
| C9 | C8 | H8 | 120.4° | 119.5° |
| C8 | C9 | C10 | 120.5° | 121.0° |
| C8 | C9 | H9 | 119.8° | 119.5° |
| C10 | C9 | H9 | 119.8° | 119.5° |
| C9 | C10 | C2 | 119.6° | 119.7° |
| C9 | C10 | H10 | 120.2° | 120.2° |
| C10 | C2 | C3 | 120.5° | 121.0° |
| C2 | C10 | H10 | 120.2° | 120.1° |
| C2 | C3 | C4 | 120.8° | 119.6° |
| C2 | C3 | H3 | 119.6° | 120.2° |
| C4 | C3 | H3 | 119.6° | 120.2° |
| C3 | C4 | C11 | 119.8° | 119.8° |
| C4 | C11 | N12 | 115.9° | 120.0° |
| C4 | C11 | O14 | 121.9° | 120.0° |
| N12 | C11 | O14 | 122.2° | 120.0° |
| C11 | N12 | C13 | 124.3° | 120.0° |
| C11 | N12 | HN12 | 117.8° | 120.0° |
| C13 | N12 | HN12 | 117.9° | 120.0° |
| N12 | C13 | C16 | 109.8° | 109.5° |
| N12 | C13 | C46 | 107.0° | 109.5° |
| N12 | C13 | H13 | 111.2° | 109.5° |
| C16 | C13 | C46 | 110.5° | 109.5° |
| C16 | C13 | H13 | 107.8° | 109.5° |
| C13 | C16 | O20 | 119.3° | 120.0° |
| C13 | C16 | O21 | 116.7° | 120.0° |
| C46 | C13 | H13 | 110.6° | 109.5° |
| C13 | C46 | C47 | 114.7° | 120.0° |
| C13 | C46 | C51 | 110.8° | 120.0° |
| O20 | C16 | O21 | 124.0° | 120.0° |
| C16 | O21 | HO21 | 109.5° | 117.0° |
| C47 | C46 | C51 | 118.0° | 120.0° |
| C46 | C47 | C48 | 120.3° | 120.0° |
| C46 | C47 | H47 | 119.8° | 120.0° |
| C46 | C51 | C50 | 121.1° | 120.0° |
| C46 | C51 | H51 | 119.5° | 120.0° |
| C48 | C47 | H47 | 119.8° | 120.0° |
| C47 | C48 | C49 | 120.6° | 120.0° |
| C47 | C48 | H48 | 119.7° | 120.0° |
| C49 | C48 | H48 | 119.7° | 120.0° |
| C48 | C49 | C50 | 119.7° | 120.0° |
| C48 | C49 | H49 | 120.1° | 120.0° |
| C50 | C49 | H49 | 120.2° | 120.0° |
| C49 | C50 | C51 | 119.8° | 120.0° |
| C49 | C50 | H50 | 120.1° | 120.0° |
| C51 | C50 | H50 | 120.1° | 120.0° |
| C50 | C51 | H51 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C30 | C29 | C25 | 179.3° | 179.7° |
| CL1 | C30 | C29 | C28 | 179.3° | 180.0° |
| CL1 | C30 | C29 | H29 | 0.8° | 0.1° |
| CL1 | C30 | C25 | C26 | 177.9° | 179.7° |
| CL1 | C30 | C25 | N24 | 10.5° | 0.0° |
| C30 | C29 | C28 | H29 | 180.0° | 179.9° |
| C30 | C29 | C28 | C27 | 0.5° | 0.0° |
| C30 | C29 | C28 | H28 | 179.5° | 180.0° |
| C29 | C30 | C25 | C26 | 2.9° | 0.6° |
| C29 | C30 | C25 | N24 | 170.2° | 179.7° |
| C25 | C30 | C29 | C28 | 1.5° | 0.3° |
| C25 | C30 | C29 | H29 | 178.5° | 179.8° |
| C30 | C25 | C26 | C27 | 3.4° | 0.6° |
| C30 | C25 | C26 | C31 | 179.1° | 179.7° |
| C30 | C25 | C26 | N24 | 167.6° | 179.7° |
| C30 | C25 | N24 | C23 | 66.6° | 42.1° |
| C30 | C25 | N24 | HN24 | 113.4° | 138.0° |
| C29 | C28 | C27 | H28 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 1.0° | 0.0° |
| C29 | C28 | C27 | H27 | 179.0° | 180.0° |
| H29 | C29 | C28 | C27 | 179.5° | 179.9° |
| H29 | C29 | C28 | H28 | 0.5° | 0.1° |
| C28 | C27 | C26 | H27 | 180.0° | 180.0° |
| C28 | C27 | C26 | C31 | 179.8° | 180.0° |
| C28 | C27 | C26 | C25 | 2.6° | 0.3° |
| H28 | C28 | C27 | C26 | 179.0° | 180.0° |
| H28 | C28 | C27 | H27 | 1.0° | 0.0° |
| C27 | C26 | C31 | C25 | 177.6° | 179.7° |
| C27 | C26 | C31 | H31 | 53.4° | 90.0° |
| C27 | C26 | C31 | H31A | 173.4° | 150.0° |
| C27 | C26 | C31 | H31B | 66.6° | 30.0° |
| C27 | C26 | C25 | N24 | 171.0° | 179.7° |
| H27 | C27 | C26 | C31 | 0.2° | 0.0° |
| H27 | C27 | C26 | C25 | 177.4° | 179.7° |
| C26 | C31 | H31 | H31A | 120.0° | 120.0° |
| C26 | C31 | H31 | H31B | 120.0° | 120.0° |
| C26 | C31 | H31A | H31B | 120.0° | 120.0° |
| C31 | C26 | C25 | N24 | 11.5° | 0.0° |
| C25 | C26 | C31 | H31 | 129.0° | 89.7° |
| C25 | C26 | C31 | H31A | 9.0° | 30.3° |
| C25 | C26 | C31 | H31B | 111.0° | 150.3° |
| C26 | C25 | N24 | C23 | 100.3° | 137.6° |
| C26 | C25 | N24 | HN24 | 79.7° | 42.3° |
| H31 | C31 | H31A | H31B | 120.0° | 120.0° |
| C25 | N24 | C23 | HN24 | 180.0° | 179.9° |
| C25 | N24 | C23 | N22 | 9.2° | 176.5° |
| C25 | N24 | C23 | O33 | 167.5° | 3.4° |
| N24 | C23 | N22 | O33 | 176.5° | 179.9° |
| N24 | C23 | N22 | C5 | 170.9° | 174.7° |
| N24 | C23 | N22 | HN22 | 9.2° | 5.3° |
| HN24 | N24 | C23 | N22 | 170.8° | 3.6° |
| HN24 | N24 | C23 | O33 | 12.6° | 176.5° |
| C23 | N22 | C5 | HN22 | 180.0° | 179.9° |
| C23 | N22 | C5 | C4 | 167.4° | 154.2° |
| C23 | N22 | C5 | C6 | 8.7° | 26.0° |
| O33 | C23 | N22 | C5 | 5.7° | 5.4° |
| O33 | C23 | N22 | HN22 | 174.3° | 174.6° |
| N22 | C5 | C4 | C6 | 176.4° | 179.8° |
| N22 | C5 | C6 | C1 | 176.2° | 180.0° |
| N22 | C5 | C6 | H6 | 3.8° | 0.0° |
| N22 | C5 | C4 | C3 | 176.5° | 179.7° |
| N22 | C5 | C4 | C11 | 1.9° | 0.3° |
| HN22 | N22 | C5 | C4 | 12.6° | 25.8° |
| HN22 | N22 | C5 | C6 | 171.3° | 154.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.2° |
| C4 | C5 | C6 | H6 | 179.8° | 179.8° |
| C5 | C4 | C3 | C2 | 0.5° | 0.7° |
| C5 | C4 | C3 | C11 | 178.4° | 179.4° |
| C5 | C4 | C3 | H3 | 179.5° | 179.7° |
| C5 | C4 | C11 | N12 | 141.2° | 174.8° |
| C5 | C4 | C11 | O14 | 37.1° | 5.2° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C5 | C6 | C1 | C7 | 179.5° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.6° |
| C6 | C5 | C4 | C11 | 178.3° | 179.9° |
| C6 | C1 | C2 | C7 | 179.2° | 179.9° |
| C6 | C1 | C7 | C8 | 179.7° | 180.0° |
| C6 | C1 | C7 | H7 | 0.3° | 0.1° |
| C6 | C1 | C2 | C10 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.1° |
| H6 | C6 | C1 | C2 | 179.7° | 180.0° |
| H6 | C6 | C1 | C7 | 0.5° | 0.1° |
| C2 | C1 | C7 | C8 | 1.1° | 0.1° |
| C2 | C1 | C7 | H7 | 178.9° | 180.0° |
| C1 | C2 | C10 | C9 | 1.1° | 0.0° |
| C1 | C2 | C10 | C3 | 178.7° | 179.9° |
| C1 | C2 | C10 | H10 | 178.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.9° | 0.4° |
| C1 | C2 | C3 | H3 | 179.0° | 180.0° |
| C1 | C7 | C8 | H7 | 180.0° | 179.9° |
| C1 | C7 | C8 | C9 | 0.9° | 0.0° |
| C1 | C7 | C8 | H8 | 179.1° | 179.9° |
| C7 | C1 | C2 | C10 | 1.2° | 0.1° |
| C7 | C1 | C2 | C3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.0° |
| C7 | C8 | C9 | H9 | 179.2° | 180.0° |
| H7 | C7 | C8 | C9 | 179.1° | 179.9° |
| H7 | C7 | C8 | H8 | 0.9° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C2 | 0.9° | 0.0° |
| C8 | C9 | C10 | H10 | 179.1° | 180.0° |
| H8 | C8 | C9 | C10 | 179.2° | 180.0° |
| H8 | C8 | C9 | H9 | 0.8° | 0.0° |
| C9 | C10 | C2 | H10 | 180.0° | 180.0° |
| C9 | C10 | C2 | C3 | 179.8° | 179.9° |
| H9 | C9 | C10 | C2 | 179.1° | 180.0° |
| H9 | C9 | C10 | H10 | 0.9° | 0.0° |
| C10 | C2 | C3 | C4 | 179.6° | 179.7° |
| C10 | C2 | C3 | H3 | 0.3° | 0.1° |
| C3 | C2 | C10 | H10 | 0.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C2 | C3 | C4 | C11 | 178.8° | 180.0° |
| C3 | C4 | C11 | N12 | 37.2° | 5.8° |
| C3 | C4 | C11 | O14 | 144.5° | 174.2° |
| H3 | C3 | C4 | C11 | 1.1° | 0.4° |
| C4 | C11 | N12 | O14 | 178.3° | 180.0° |
| C4 | C11 | N12 | C13 | 176.8° | 180.0° |
| C4 | C11 | N12 | HN12 | 3.2° | 0.1° |
| C11 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C11 | N12 | C13 | C16 | 58.4° | 85.0° |
| C11 | N12 | C13 | C46 | 178.3° | 155.0° |
| C11 | N12 | C13 | H13 | 60.8° | 35.0° |
| O14 | C11 | N12 | C13 | 4.9° | 0.0° |
| O14 | C11 | N12 | HN12 | 175.1° | 180.0° |
| N12 | C13 | C16 | C46 | 117.8° | 120.0° |
| N12 | C13 | C16 | H13 | 121.3° | 120.0° |
| N12 | C13 | C46 | H13 | 121.3° | 120.0° |
| N12 | C13 | C16 | O20 | 47.9° | 0.1° |
| N12 | C13 | C16 | O21 | 132.4° | 179.9° |
| N12 | C13 | C46 | C47 | 160.4° | 40.3° |
| N12 | C13 | C46 | C51 | 63.0° | 140.0° |
| HN12 | N12 | C13 | C16 | 121.6° | 95.1° |
| HN12 | N12 | C13 | C46 | 1.7° | 25.0° |
| HN12 | N12 | C13 | H13 | 119.2° | 145.0° |
| C16 | C13 | C46 | H13 | 119.2° | 120.0° |
| C13 | C16 | O20 | O21 | 179.7° | 179.9° |
| C13 | C16 | O21 | HO21 | 179.7° | 180.0° |
| C16 | C13 | C46 | C47 | 40.9° | 79.7° |
| C16 | C13 | C46 | C51 | 177.5° | 100.0° |
| C46 | C13 | C16 | O20 | 69.9° | 120.0° |
| C46 | C13 | C16 | O21 | 109.8° | 59.9° |
| C13 | C46 | C47 | C51 | 133.4° | 179.7° |
| C13 | C46 | C47 | C48 | 141.2° | 180.0° |
| C13 | C46 | C47 | H47 | 38.8° | 0.0° |
| C13 | C46 | C51 | C50 | 142.2° | 179.8° |
| C13 | C46 | C51 | H51 | 37.8° | 0.0° |
| H13 | C13 | C16 | O20 | 169.2° | 120.0° |
| H13 | C13 | C16 | O21 | 11.1° | 60.1° |
| H13 | C13 | C46 | C47 | 78.4° | 160.3° |
| H13 | C13 | C46 | C51 | 58.3° | 20.0° |
| O20 | C16 | O21 | HO21 | 0.0° | 0.1° |
| C46 | C47 | C48 | H47 | 180.0° | 179.9° |
| C46 | C47 | C48 | C49 | 5.9° | 0.1° |
| C46 | C47 | C48 | H48 | 174.0° | 179.9° |
| C47 | C46 | C51 | C50 | 7.2° | 0.5° |
| C47 | C46 | C51 | H51 | 172.8° | 179.7° |
| C51 | C46 | C47 | C48 | 7.8° | 0.3° |
| C51 | C46 | C47 | H47 | 172.2° | 179.8° |
| C46 | C51 | C50 | C49 | 4.6° | 0.4° |
| C46 | C51 | C50 | H51 | 180.0° | 179.9° |
| C46 | C51 | C50 | H50 | 175.4° | 179.8° |
| C47 | C48 | C49 | H48 | 180.0° | 180.0° |
| C47 | C48 | C49 | C50 | 3.2° | 0.0° |
| C47 | C48 | C49 | H49 | 176.8° | 180.0° |
| H47 | C47 | C48 | C49 | 174.0° | 180.0° |
| H47 | C47 | C48 | H48 | 6.0° | 0.0° |
| C48 | C49 | C50 | H49 | 180.0° | 180.0° |
| C48 | C49 | C50 | C51 | 2.5° | 0.2° |
| C48 | C49 | C50 | H50 | 177.5° | 180.0° |
| H48 | C48 | C49 | C50 | 176.8° | 180.0° |
| H48 | C48 | C49 | H49 | 3.2° | 0.0° |
| C49 | C50 | C51 | H50 | 180.0° | 179.8° |
| C49 | C50 | C51 | H51 | 175.4° | 179.7° |
| H49 | C49 | C50 | C51 | 177.5° | 179.8° |
| H49 | C49 | C50 | H50 | 2.5° | 0.0° |
| H50 | C50 | C51 | H51 | 4.6° | 0.1° |
