2RL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O34 | C1 | sing | 1.36Å | 1.41Å | |
| C2 | C1 | doub | 1.36Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N7 | C3 | doub | 1.34Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C5 | doub | 1.37Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | O33 | sing | 1.36Å | 1.42Å | |
| N7 | C8 | sing | 1.31Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | O11 | sing | 1.36Å | 1.42Å | |
| O11 | C12 | sing | 1.36Å | 1.40Å | |
| C17 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
| C14 | O25 | sing | 1.36Å | 1.42Å | |
| C16 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | N28 | sing | 1.41Å | 1.42Å | |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O25 | C26 | sing | 1.43Å | 1.44Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| N28 | C27 | sing | 1.47Å | 1.49Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C35 | N28 | sing | 1.35Å | 1.41Å | |
| O33 | C49 | sing | 1.43Å | 1.43Å | |
| C53 | O34 | sing | 1.43Å | 1.43Å | |
| O36 | C35 | doub | 1.22Å | 1.23Å | |
| C35 | N37 | sing | 1.35Å | 1.38Å | |
| C38 | N37 | sing | 1.40Å | 1.39Å | |
| N37 | HN37 | sing | 0.97Å | 1.00Å | |
| C39 | C38 | doub | 1.39Å | 1.43Å | Aromatic |
| C38 | C43 | sing | 1.39Å | 1.43Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.42Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | C41 | doub | 1.38Å | 1.41Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| CL48 | C41 | sing | 1.74Å | 1.73Å | |
| C41 | C42 | sing | 1.38Å | 1.41Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.42Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C49 | H49 | sing | 1.09Å | 1.10Å | |
| C49 | H49A | sing | 1.09Å | 1.10Å | |
| C49 | H49B | sing | 1.09Å | 1.10Å | |
| C53 | H53 | sing | 1.09Å | 1.10Å | |
| C53 | H53A | sing | 1.09Å | 1.10Å | |
| C53 | H53B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O34 | C1 | C2 | 121.2° | 119.6° |
| O34 | C1 | C6 | 119.6° | 119.5° |
| C1 | O34 | C53 | 117.0° | 117.0° |
| C2 | C1 | C6 | 119.2° | 120.9° |
| C1 | C2 | C3 | 121.3° | 119.8° |
| C1 | C2 | H2 | 119.3° | 120.1° |
| C1 | C6 | C5 | 119.5° | 120.7° |
| C1 | C6 | O33 | 125.4° | 119.7° |
| C3 | C2 | H2 | 119.4° | 120.1° |
| C2 | C3 | N7 | 122.1° | 120.9° |
| C2 | C3 | C4 | 119.4° | 119.2° |
| N7 | C3 | C4 | 118.5° | 120.0° |
| C3 | N7 | C8 | 122.1° | 121.6° |
| C3 | C4 | C5 | 119.7° | 119.8° |
| C3 | C4 | C10 | 120.2° | 118.9° |
| C5 | C4 | C10 | 120.1° | 121.3° |
| C4 | C5 | C6 | 120.8° | 119.6° |
| C4 | C5 | H5 | 119.6° | 120.2° |
| C4 | C10 | C9 | 118.4° | 118.0° |
| C4 | C10 | O11 | 118.0° | 121.0° |
| C6 | C5 | H5 | 119.6° | 120.2° |
| C5 | C6 | O33 | 115.1° | 119.6° |
| C6 | O33 | C49 | 120.4° | 117.0° |
| N7 | C8 | C9 | 121.9° | 121.8° |
| N7 | C8 | H8 | 119.0° | 119.1° |
| C9 | C8 | H8 | 119.1° | 119.1° |
| C8 | C9 | C10 | 118.9° | 119.8° |
| C8 | C9 | H9 | 120.5° | 120.1° |
| C10 | C9 | H9 | 120.5° | 120.1° |
| C9 | C10 | O11 | 123.6° | 121.1° |
| C10 | O11 | C12 | 119.1° | 118.0° |
| O11 | C12 | C17 | 119.7° | 119.9° |
| O11 | C12 | C13 | 120.5° | 119.9° |
| C17 | C12 | C13 | 119.8° | 120.2° |
| C12 | C17 | C16 | 120.0° | 120.0° |
| C12 | C17 | H17 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.3° | 119.6° |
| C13 | C14 | O25 | 116.7° | 119.6° |
| C15 | C14 | O25 | 123.0° | 120.7° |
| C14 | C15 | C16 | 117.5° | 120.2° |
| C14 | C15 | N28 | 117.9° | 119.7° |
| C14 | O25 | C26 | 114.7° | 117.8° |
| C16 | C15 | N28 | 124.6° | 120.0° |
| C15 | C16 | C17 | 121.5° | 120.0° |
| C15 | C16 | H16 | 119.3° | 120.0° |
| C15 | N28 | C27 | 117.1° | 117.7° |
| C15 | N28 | C35 | 122.6° | 121.2° |
| C17 | C16 | H16 | 119.3° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| O25 | C26 | C27 | 110.7° | 108.9° |
| O25 | C26 | H26 | 109.1° | 109.6° |
| O25 | C26 | H26A | 108.8° | 109.6° |
| C27 | C26 | H26 | 109.0° | 109.6° |
| C27 | C26 | H26A | 108.8° | 109.7° |
| C26 | C27 | N28 | 110.0° | 107.6° |
| C26 | C27 | H27 | 109.3° | 109.9° |
| C26 | C27 | H27A | 109.1° | 109.9° |
| H26 | C26 | H26A | 110.5° | 109.5° |
| N28 | C27 | H27 | 109.3° | 109.8° |
| N28 | C27 | H27A | 109.1° | 109.9° |
| C27 | N28 | C35 | 117.8° | 121.2° |
| H27 | C27 | H27A | 109.9° | 109.8° |
| N28 | C35 | O36 | 122.4° | 120.0° |
| N28 | C35 | N37 | 116.8° | 120.0° |
| O33 | C49 | H49 | 109.5° | 109.4° |
| O33 | C49 | H49A | 109.5° | 109.5° |
| O33 | C49 | H49B | 109.5° | 109.5° |
| O34 | C53 | H53 | 109.5° | 109.5° |
| O34 | C53 | H53A | 109.5° | 109.4° |
| O34 | C53 | H53B | 109.5° | 109.5° |
| O36 | C35 | N37 | 120.8° | 120.0° |
| C35 | N37 | C38 | 127.0° | 120.0° |
| C35 | N37 | HN37 | 116.5° | 120.0° |
| C38 | N37 | HN37 | 116.5° | 120.0° |
| N37 | C38 | C39 | 120.7° | 120.0° |
| N37 | C38 | C43 | 120.4° | 120.1° |
| C39 | C38 | C43 | 118.9° | 119.9° |
| C38 | C39 | C40 | 120.7° | 119.9° |
| C38 | C39 | H39 | 119.7° | 120.0° |
| C38 | C43 | C42 | 120.6° | 119.9° |
| C38 | C43 | H43 | 119.7° | 120.0° |
| C40 | C39 | H39 | 119.6° | 120.1° |
| C39 | C40 | C41 | 119.2° | 120.1° |
| C39 | C40 | H40 | 120.4° | 120.0° |
| C41 | C40 | H40 | 120.4° | 119.9° |
| C40 | C41 | CL48 | 119.3° | 119.9° |
| C40 | C41 | C42 | 121.4° | 120.1° |
| CL48 | C41 | C42 | 119.3° | 120.0° |
| C41 | C42 | C43 | 119.2° | 120.1° |
| C41 | C42 | H42 | 120.4° | 120.0° |
| C43 | C42 | H42 | 120.4° | 119.9° |
| C42 | C43 | H43 | 119.7° | 120.1° |
| H49 | C49 | H49A | 109.5° | 109.4° |
| H49 | C49 | H49B | 109.4° | 109.5° |
| H49A | C49 | H49B | 109.5° | 109.5° |
| H53 | C53 | H53A | 109.5° | 109.5° |
| H53 | C53 | H53B | 109.4° | 109.5° |
| H53A | C53 | H53B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O34 | C1 | C2 | C6 | 179.8° | 179.7° |
| O34 | C1 | C2 | C3 | 179.9° | 179.8° |
| O34 | C1 | C2 | H2 | 0.1° | 0.3° |
| O34 | C1 | C6 | C5 | 180.0° | 179.8° |
| O34 | C1 | C6 | O33 | 0.4° | 0.3° |
| C1 | O34 | C53 | H53 | 52.5° | 60.0° |
| C1 | O34 | C53 | H53A | 67.5° | 60.1° |
| C1 | O34 | C53 | H53B | 172.5° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N7 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | O33 | 179.8° | 180.0° |
| C2 | C1 | O34 | C53 | 39.8° | 0.2° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | O33 | 179.7° | 179.9° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C1 | C6 | O33 | C49 | 125.3° | 180.0° |
| C6 | C1 | O34 | C53 | 140.5° | 180.0° |
| C2 | C3 | N7 | C4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | C10 | 179.8° | 180.0° |
| C2 | C3 | N7 | C8 | 179.9° | 180.0° |
| H2 | C2 | C3 | N7 | 0.1° | 0.1° |
| H2 | C2 | C3 | C4 | 179.9° | 179.9° |
| N7 | C3 | C4 | C5 | 179.9° | 180.0° |
| N7 | C3 | C4 | C10 | 0.2° | 0.1° |
| C3 | N7 | C8 | C9 | 0.1° | 0.0° |
| C3 | N7 | C8 | H8 | 179.9° | 180.0° |
| C3 | C4 | C5 | C10 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C3 | N7 | C8 | 0.1° | 0.1° |
| C3 | C4 | C10 | C9 | 0.2° | 0.0° |
| C3 | C4 | C10 | O11 | 179.5° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O33 | 179.9° | 180.0° |
| C5 | C4 | C10 | C9 | 179.9° | 179.9° |
| C5 | C4 | C10 | O11 | 0.2° | 0.1° |
| C10 | C4 | C5 | C6 | 179.8° | 180.0° |
| C10 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | C10 | C9 | C8 | 0.0° | 0.0° |
| C4 | C10 | C9 | O11 | 179.6° | 180.0° |
| C4 | C10 | C9 | H9 | 180.0° | 180.0° |
| C4 | C10 | O11 | C12 | 151.8° | 176.3° |
| C5 | C6 | O33 | C49 | 55.0° | 0.1° |
| H5 | C5 | C6 | O33 | 0.2° | 0.0° |
| C6 | O33 | C49 | H49 | 83.5° | 60.0° |
| C6 | O33 | C49 | H49A | 36.5° | 59.9° |
| C6 | O33 | C49 | H49B | 156.5° | 180.0° |
| N7 | C8 | C9 | H8 | 180.0° | 179.9° |
| N7 | C8 | C9 | C10 | 0.1° | 0.0° |
| N7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | O11 | 179.6° | 180.0° |
| H8 | C8 | C9 | C10 | 179.9° | 179.9° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| C9 | C10 | O11 | C12 | 28.6° | 3.6° |
| H9 | C9 | C10 | O11 | 0.4° | 0.0° |
| C10 | O11 | C12 | C17 | 81.9° | 101.6° |
| C10 | O11 | C12 | C13 | 98.7° | 78.6° |
| O11 | C12 | C17 | C13 | 179.5° | 179.8° |
| O11 | C12 | C13 | C14 | 179.7° | 180.0° |
| O11 | C12 | C13 | H13 | 0.3° | 0.0° |
| O11 | C12 | C17 | C16 | 179.7° | 179.8° |
| O11 | C12 | C17 | H17 | 0.3° | 0.0° |
| C17 | C12 | C13 | C14 | 0.2° | 0.2° |
| C17 | C12 | C13 | H13 | 179.8° | 179.8° |
| C12 | C17 | C16 | C15 | 0.0° | 0.5° |
| C12 | C17 | C16 | H17 | 180.0° | 179.8° |
| C12 | C17 | C16 | H16 | 180.0° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | O25 | 179.8° | 179.8° |
| C13 | C12 | C17 | C16 | 0.2° | 0.4° |
| C13 | C12 | C17 | H17 | 179.8° | 179.8° |
| C13 | C14 | C15 | O25 | 179.8° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C13 | C14 | C15 | N28 | 179.9° | 179.8° |
| C13 | C14 | O25 | C26 | 162.5° | 159.9° |
| H13 | C13 | C14 | C15 | 180.0° | 180.0° |
| H13 | C13 | C14 | O25 | 0.3° | 0.2° |
| C14 | C15 | C16 | N28 | 179.8° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C14 | C15 | C16 | H16 | 179.7° | 179.9° |
| C15 | C14 | O25 | C26 | 17.7° | 20.3° |
| C14 | C15 | N28 | C27 | 14.4° | 13.7° |
| C14 | C15 | N28 | C35 | 147.2° | 166.2° |
| O25 | C14 | C15 | C16 | 179.5° | 179.7° |
| O25 | C14 | C15 | N28 | 0.3° | 0.4° |
| C14 | O25 | C26 | C27 | 46.4° | 49.5° |
| C14 | O25 | C26 | H26 | 73.6° | 169.3° |
| C14 | O25 | C26 | H26A | 165.9° | 70.5° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | H17 | 180.0° | 179.7° |
| C16 | C15 | N28 | C27 | 165.4° | 166.4° |
| C16 | C15 | N28 | C35 | 33.0° | 13.7° |
| N28 | C15 | C16 | C17 | 179.9° | 179.6° |
| N28 | C15 | C16 | H16 | 0.1° | 0.3° |
| C15 | N28 | C27 | C26 | 42.9° | 41.9° |
| C15 | N28 | C27 | C35 | 162.4° | 179.9° |
| C15 | N28 | C27 | H27 | 162.9° | 77.6° |
| C15 | N28 | C27 | H27A | 76.9° | 161.5° |
| C15 | N28 | C35 | O36 | 1.7° | 3.0° |
| C15 | N28 | C35 | N37 | 177.8° | 176.9° |
| H16 | C16 | C17 | H17 | 0.0° | 0.1° |
| O25 | C26 | C27 | H26 | 120.0° | 119.8° |
| O25 | C26 | C27 | H26A | 119.5° | 119.9° |
| O25 | C26 | H26 | H26A | 119.5° | 120.2° |
| O25 | C26 | C27 | N28 | 59.1° | 58.2° |
| O25 | C26 | C27 | H27 | 179.1° | 61.3° |
| O25 | C26 | C27 | H27A | 60.7° | 177.8° |
| C27 | C26 | H26 | H26A | 119.5° | 120.4° |
| C26 | C27 | N28 | H27 | 120.0° | 119.5° |
| C26 | C27 | N28 | H27A | 119.8° | 119.6° |
| C26 | C27 | H27 | H27A | 119.8° | 121.0° |
| C26 | C27 | N28 | C35 | 119.5° | 138.0° |
| H26 | C26 | C27 | N28 | 60.9° | 178.0° |
| H26 | C26 | C27 | H27 | 59.1° | 58.6° |
| H26 | C26 | C27 | H27A | 179.3° | 62.3° |
| H26A | C26 | C27 | N28 | 178.5° | 61.7° |
| H26A | C26 | C27 | H27 | 61.4° | 178.9° |
| H26A | C26 | C27 | H27A | 58.8° | 57.9° |
| N28 | C27 | H27 | H27A | 119.7° | 120.9° |
| C27 | N28 | C35 | O36 | 163.1° | 176.9° |
| C27 | N28 | C35 | N37 | 16.4° | 3.1° |
| H27 | C27 | N28 | C35 | 0.5° | 102.5° |
| H27A | C27 | N28 | C35 | 120.7° | 18.4° |
| N28 | C35 | O36 | N37 | 179.5° | 179.9° |
| N28 | C35 | N37 | C38 | 177.4° | 172.9° |
| N28 | C35 | N37 | HN37 | 2.6° | 7.0° |
| O33 | C49 | H49 | H49A | 120.0° | 120.0° |
| O33 | C49 | H49 | H49B | 120.0° | 120.0° |
| O33 | C49 | H49A | H49B | 120.0° | 120.0° |
| O34 | C53 | H53 | H53A | 120.0° | 120.0° |
| O34 | C53 | H53 | H53B | 120.0° | 120.0° |
| O34 | C53 | H53A | H53B | 120.0° | 119.9° |
| O36 | C35 | N37 | C38 | 3.1° | 7.2° |
| O36 | C35 | N37 | HN37 | 176.9° | 172.9° |
| C35 | N37 | C38 | HN37 | 180.0° | 179.9° |
| C35 | N37 | C38 | C39 | 43.3° | 24.7° |
| C35 | N37 | C38 | C43 | 136.9° | 155.6° |
| N37 | C38 | C39 | C43 | 179.8° | 179.6° |
| N37 | C38 | C39 | C40 | 180.0° | 180.0° |
| N37 | C38 | C39 | H39 | 0.0° | 0.1° |
| N37 | C38 | C43 | C42 | 180.0° | 179.8° |
| N37 | C38 | C43 | H43 | 0.1° | 0.1° |
| HN37 | N37 | C38 | C39 | 136.7° | 155.3° |
| HN37 | N37 | C38 | C43 | 43.1° | 24.3° |
| C38 | C39 | C40 | H39 | 180.0° | 179.9° |
| C38 | C39 | C40 | C41 | 0.1° | 0.0° |
| C38 | C39 | C40 | H40 | 179.9° | 179.9° |
| C39 | C38 | C43 | C42 | 0.1° | 0.6° |
| C39 | C38 | C43 | H43 | 179.9° | 179.7° |
| C43 | C38 | C39 | C40 | 0.2° | 0.3° |
| C43 | C38 | C39 | H39 | 179.8° | 179.8° |
| C38 | C43 | C42 | C41 | 0.0° | 0.5° |
| C38 | C43 | C42 | H43 | 180.0° | 179.7° |
| C38 | C43 | C42 | H42 | 180.0° | 179.7° |
| C39 | C40 | C41 | H40 | 180.0° | 180.0° |
| C39 | C40 | C41 | CL48 | 179.8° | 180.0° |
| C39 | C40 | C41 | C42 | 0.1° | 0.0° |
| H39 | C39 | C40 | C41 | 179.9° | 179.9° |
| H39 | C39 | C40 | H40 | 0.1° | 0.0° |
| C40 | C41 | CL48 | C42 | 179.9° | 180.0° |
| C40 | C41 | C42 | C43 | 0.1° | 0.2° |
| C40 | C41 | C42 | H42 | 179.9° | 180.0° |
| H40 | C40 | C41 | CL48 | 0.2° | 0.0° |
| H40 | C40 | C41 | C42 | 179.9° | 180.0° |
| CL48 | C41 | C42 | C43 | 179.7° | 179.7° |
| CL48 | C41 | C42 | H42 | 0.3° | 0.1° |
| C41 | C42 | C43 | H42 | 180.0° | 179.8° |
| C41 | C42 | C43 | H43 | 180.0° | 179.8° |
| H42 | C42 | C43 | H43 | 0.0° | 0.0° |
| H49 | C49 | H49A | H49B | 120.0° | 120.0° |
| H53 | C53 | H53A | H53B | 120.0° | 120.1° |
