5MJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O16 | sing | 1.43Å | 1.41Å | |
| O16 | C4 | sing | 1.36Å | 1.39Å | |
| C4 | C2 | doub | 1.39Å | 1.35Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N7 | sing | 1.40Å | 1.39Å | |
| O9 | C8 | doub | 1.22Å | 1.24Å | |
| N7 | C8 | sing | 1.35Å | 1.34Å | |
| C8 | C10 | sing | 1.48Å | 1.52Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| C14 | CL | sing | 1.74Å | 1.78Å | |
| C15 | N18 | sing | 1.39Å | 1.41Å | |
| N18 | C22 | sing | 1.37Å | 1.34Å | |
| C22 | C23 | sing | 1.51Å | 1.47Å | |
| C22 | C20 | doub | 1.35Å | 1.35Å | |
| C23 | C21 | sing | 1.54Å | 1.54Å | |
| C20 | C25 | sing | 1.51Å | 1.49Å | |
| C20 | C19 | sing | 1.40Å | 1.48Å | |
| C21 | C19 | sing | 1.51Å | 1.49Å | |
| C19 | O26 | doub | 1.21Å | 1.26Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| N18 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N7 | H14 | sing | 0.97Å | 1.00Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O16 | C4 | 119.6° | 117.0° |
| O16 | C17 | H15 | 109.5° | 109.5° |
| O16 | C17 | H16 | 109.5° | 109.5° |
| O16 | C17 | H17 | 109.5° | 109.4° |
| O16 | C4 | C2 | 120.6° | 120.0° |
| O16 | C4 | C6 | 121.5° | 120.0° |
| C2 | C4 | C6 | 117.8° | 120.0° |
| C4 | C2 | C1 | 125.1° | 120.0° |
| C4 | C2 | H3 | 117.4° | 120.0° |
| C4 | C6 | C5 | 118.6° | 120.0° |
| C4 | C6 | H2 | 120.7° | 120.0° |
| C2 | C1 | C3 | 117.2° | 120.0° |
| C1 | C2 | H3 | 117.5° | 120.0° |
| C2 | C1 | H4 | 121.4° | 120.0° |
| C6 | C5 | C3 | 124.1° | 120.0° |
| C6 | C5 | H1 | 117.9° | 120.0° |
| C5 | C6 | H2 | 120.7° | 120.0° |
| C1 | C3 | C5 | 117.1° | 120.0° |
| C1 | C3 | N7 | 124.8° | 120.1° |
| C3 | C1 | H4 | 121.4° | 120.0° |
| C5 | C3 | N7 | 118.1° | 120.0° |
| C3 | C5 | H1 | 117.9° | 120.0° |
| C3 | N7 | C8 | 125.4° | 120.0° |
| C3 | N7 | H14 | 117.3° | 120.0° |
| O9 | C8 | N7 | 125.0° | 120.0° |
| O9 | C8 | C10 | 118.5° | 120.0° |
| N7 | C8 | C10 | 116.4° | 120.0° |
| C8 | N7 | H14 | 117.3° | 120.0° |
| C8 | C10 | C11 | 120.6° | 120.1° |
| C8 | C10 | C12 | 120.0° | 120.0° |
| C11 | C10 | C12 | 119.3° | 119.9° |
| C10 | C11 | C13 | 122.2° | 120.0° |
| C10 | C11 | H12 | 118.9° | 120.0° |
| C10 | C12 | C14 | 115.9° | 119.9° |
| C10 | C12 | H13 | 122.0° | 120.1° |
| C11 | C13 | C15 | 119.2° | 120.1° |
| C11 | C13 | H11 | 120.4° | 120.0° |
| C13 | C11 | H12 | 118.9° | 120.0° |
| C12 | C14 | C15 | 123.7° | 120.1° |
| C12 | C14 | CL | 115.7° | 120.0° |
| C14 | C12 | H13 | 122.0° | 120.1° |
| C13 | C15 | C14 | 118.8° | 120.1° |
| C13 | C15 | N18 | 121.5° | 120.0° |
| C15 | C13 | H11 | 120.4° | 119.9° |
| C15 | C14 | CL | 119.6° | 120.0° |
| C14 | C15 | N18 | 119.5° | 119.9° |
| C15 | N18 | C22 | 127.2° | 120.0° |
| C15 | N18 | H10 | 116.4° | 120.0° |
| N18 | C22 | C23 | 125.3° | 125.2° |
| N18 | C22 | C20 | 121.3° | 125.1° |
| C22 | N18 | H10 | 116.4° | 120.0° |
| C23 | C22 | C20 | 113.4° | 109.7° |
| C22 | C23 | C21 | 104.7° | 104.6° |
| C22 | C23 | H6 | 110.6° | 110.4° |
| C22 | C23 | H19 | 110.6° | 110.5° |
| C22 | C20 | C25 | 130.6° | 123.5° |
| C22 | C20 | C19 | 108.0° | 113.1° |
| C23 | C21 | C19 | 104.4° | 104.1° |
| C23 | C21 | H5 | 110.8° | 110.5° |
| C21 | C23 | H6 | 110.7° | 110.5° |
| C23 | C21 | H18 | 110.7° | 110.7° |
| C21 | C23 | H19 | 110.6° | 110.4° |
| C25 | C20 | C19 | 121.5° | 123.4° |
| C20 | C25 | H7 | 109.5° | 109.5° |
| C20 | C25 | H8 | 109.5° | 109.5° |
| C20 | C25 | H9 | 109.5° | 109.5° |
| C20 | C19 | C21 | 109.2° | 108.5° |
| C20 | C19 | O26 | 124.5° | 125.8° |
| C21 | C19 | O26 | 125.9° | 125.7° |
| C19 | C21 | H5 | 110.7° | 110.5° |
| C19 | C21 | H18 | 110.7° | 110.6° |
| H5 | C21 | H18 | 109.5° | 110.4° |
| H6 | C23 | H19 | 109.5° | 110.4° |
| H7 | C25 | H8 | 109.5° | 109.4° |
| H7 | C25 | H9 | 109.5° | 109.5° |
| H8 | C25 | H9 | 109.5° | 109.4° |
| H15 | C17 | H16 | 109.4° | 109.5° |
| H15 | C17 | H17 | 109.4° | 109.4° |
| H16 | C17 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O16 | C4 | C2 | 173.3° | 180.0° |
| C17 | O16 | C4 | C6 | 6.7° | 0.3° |
| O16 | C17 | H15 | H16 | 120.0° | 120.1° |
| O16 | C17 | H15 | H17 | 120.0° | 119.9° |
| O16 | C17 | H16 | H17 | 120.0° | 119.9° |
| O16 | C4 | C2 | C6 | 179.9° | 179.8° |
| O16 | C4 | C2 | C1 | 179.8° | 180.0° |
| O16 | C4 | C6 | C5 | 179.9° | 179.9° |
| O16 | C4 | C6 | H2 | 0.1° | 0.0° |
| O16 | C4 | C2 | H3 | 0.2° | 0.2° |
| C4 | O16 | C17 | H15 | 180.0° | 180.0° |
| C4 | O16 | C17 | H16 | 60.0° | 60.0° |
| C4 | O16 | C17 | H17 | 60.0° | 60.0° |
| C4 | C2 | C1 | H3 | 180.0° | 179.8° |
| C2 | C4 | C6 | C5 | 0.1° | 0.3° |
| C4 | C2 | C1 | C3 | 0.2° | 0.0° |
| C2 | C4 | C6 | H2 | 179.8° | 179.8° |
| C4 | C2 | C1 | H4 | 179.8° | 180.0° |
| C6 | C4 | C2 | C1 | 0.3° | 0.2° |
| C4 | C6 | C5 | H2 | 180.0° | 180.0° |
| C4 | C6 | C5 | C3 | 0.5° | 0.1° |
| C4 | C6 | C5 | H1 | 179.5° | 180.0° |
| C6 | C4 | C2 | H3 | 179.7° | 180.0° |
| C2 | C1 | C3 | H4 | 180.0° | 180.0° |
| C2 | C1 | C3 | C5 | 0.8° | 0.2° |
| C2 | C1 | C3 | N7 | 180.0° | 180.0° |
| C6 | C5 | C3 | C1 | 1.0° | 0.2° |
| C6 | C5 | C3 | H1 | 180.0° | 179.9° |
| C6 | C5 | C3 | N7 | 179.7° | 180.0° |
| C1 | C3 | C5 | N7 | 179.3° | 179.8° |
| C1 | C3 | N7 | C8 | 11.0° | 35.6° |
| C1 | C3 | C5 | H1 | 179.0° | 179.7° |
| C3 | C1 | C2 | H3 | 179.8° | 179.8° |
| C1 | C3 | N7 | H14 | 169.0° | 144.3° |
| C5 | C3 | N7 | C8 | 169.8° | 144.6° |
| C3 | C5 | C6 | H2 | 179.5° | 180.0° |
| C5 | C3 | C1 | H4 | 179.2° | 179.8° |
| C5 | C3 | N7 | H14 | 10.2° | 35.5° |
| C3 | N7 | C8 | O9 | 4.6° | 4.6° |
| C3 | N7 | C8 | H14 | 180.0° | 179.9° |
| C3 | N7 | C8 | C10 | 180.0° | 175.4° |
| N7 | C3 | C5 | H1 | 0.3° | 0.0° |
| N7 | C3 | C1 | H4 | 0.0° | 0.0° |
| O9 | C8 | N7 | C10 | 175.4° | 180.0° |
| O9 | C8 | C10 | C11 | 15.4° | 0.0° |
| O9 | C8 | C10 | C12 | 159.2° | 179.8° |
| O9 | C8 | N7 | H14 | 175.4° | 175.3° |
| N7 | C8 | C10 | C11 | 160.3° | 180.0° |
| N7 | C8 | C10 | C12 | 25.0° | 0.2° |
| C8 | C10 | C11 | C12 | 174.7° | 179.8° |
| C8 | C10 | C11 | C13 | 179.7° | 180.0° |
| C8 | C10 | C12 | C14 | 175.9° | 180.0° |
| C8 | C10 | C11 | H12 | 0.3° | 0.0° |
| C8 | C10 | C12 | H13 | 4.0° | 0.0° |
| C10 | C8 | N7 | H14 | 0.0° | 4.7° |
| C10 | C11 | C13 | H12 | 180.0° | 179.9° |
| C11 | C10 | C12 | C14 | 9.3° | 0.2° |
| C10 | C11 | C13 | C15 | 2.1° | 0.1° |
| C10 | C11 | C13 | H11 | 177.9° | 180.0° |
| C11 | C10 | C12 | H13 | 170.7° | 179.8° |
| C12 | C10 | C11 | C13 | 5.6° | 0.2° |
| C10 | C12 | C14 | H13 | 180.0° | 179.9° |
| C10 | C12 | C14 | C15 | 10.7° | 0.1° |
| C10 | C12 | C14 | CL | 179.5° | 180.0° |
| C12 | C10 | C11 | H12 | 174.4° | 179.7° |
| C11 | C13 | C15 | H11 | 180.0° | 179.9° |
| C11 | C13 | C15 | C14 | 3.0° | 0.4° |
| C11 | C13 | C15 | N18 | 178.5° | 180.0° |
| C12 | C14 | C15 | C13 | 7.6° | 0.4° |
| C12 | C14 | C15 | CL | 168.4° | 179.9° |
| C12 | C14 | C15 | N18 | 176.8° | 180.0° |
| C13 | C15 | C14 | N18 | 175.6° | 179.7° |
| C13 | C15 | C14 | CL | 176.0° | 179.7° |
| C13 | C15 | N18 | C22 | 48.3° | 5.9° |
| C13 | C15 | N18 | H10 | 131.7° | 174.2° |
| C15 | C13 | C11 | H12 | 177.9° | 180.0° |
| C14 | C15 | N18 | C22 | 136.3° | 173.8° |
| C14 | C15 | N18 | H10 | 43.8° | 6.1° |
| C14 | C15 | C13 | H11 | 177.0° | 179.7° |
| C15 | C14 | C12 | H13 | 169.3° | 180.0° |
| CL | C14 | C15 | N18 | 8.4° | 0.1° |
| CL | C14 | C12 | H13 | 0.5° | 0.1° |
| C15 | N18 | C22 | H10 | 180.0° | 179.9° |
| C15 | N18 | C22 | C23 | 7.8° | 58.4° |
| C15 | N18 | C22 | C20 | 171.3° | 121.9° |
| N18 | C15 | C13 | H11 | 1.5° | 0.1° |
| N18 | C22 | C23 | C20 | 179.2° | 179.7° |
| N18 | C22 | C23 | C21 | 174.7° | 180.0° |
| N18 | C22 | C20 | C25 | 2.7° | 0.2° |
| N18 | C22 | C20 | C19 | 176.8° | 179.8° |
| N18 | C22 | C23 | H6 | 55.5° | 61.2° |
| N18 | C22 | C23 | H19 | 66.0° | 61.2° |
| C22 | C23 | C21 | H6 | 119.2° | 118.8° |
| C22 | C23 | C21 | H19 | 119.2° | 118.8° |
| C23 | C22 | C20 | C25 | 176.5° | 180.0° |
| C23 | C22 | C20 | C19 | 4.0° | 0.5° |
| C22 | C23 | C21 | C19 | 5.4° | 0.1° |
| C22 | C23 | C21 | H5 | 113.8° | 118.7° |
| C22 | C23 | H6 | H19 | 122.2° | 122.4° |
| C23 | C22 | N18 | H10 | 172.2° | 121.5° |
| C22 | C23 | C21 | H18 | 124.6° | 118.8° |
| C20 | C22 | C23 | C21 | 6.0° | 0.2° |
| C22 | C20 | C25 | C19 | 179.4° | 179.5° |
| C22 | C20 | C19 | C21 | 0.1° | 0.5° |
| C22 | C20 | C19 | O26 | 173.6° | 179.8° |
| C20 | C22 | C23 | H6 | 125.3° | 119.1° |
| C22 | C20 | C25 | H7 | 180.0° | 95.0° |
| C22 | C20 | C25 | H8 | 60.0° | 145.1° |
| C22 | C20 | C25 | H9 | 60.0° | 25.1° |
| C20 | C22 | N18 | H10 | 8.6° | 58.2° |
| C20 | C22 | C23 | H19 | 113.2° | 118.6° |
| C23 | C21 | C19 | C20 | 3.4° | 0.3° |
| C23 | C21 | C19 | H5 | 119.2° | 118.6° |
| C23 | C21 | C19 | H18 | 119.2° | 118.9° |
| C23 | C21 | C19 | O26 | 169.9° | 180.0° |
| C23 | C21 | H5 | H18 | 122.4° | 122.7° |
| C21 | C23 | H6 | H19 | 122.2° | 122.4° |
| C25 | C20 | C19 | C21 | 179.7° | 179.9° |
| C25 | C20 | C19 | O26 | 6.8° | 0.3° |
| C20 | C25 | H7 | H8 | 120.0° | 120.0° |
| C20 | C25 | H7 | H9 | 120.0° | 120.1° |
| C20 | C25 | H8 | H9 | 120.0° | 120.0° |
| C20 | C19 | C21 | O26 | 173.4° | 179.7° |
| C20 | C19 | C21 | H5 | 115.8° | 118.9° |
| C19 | C20 | C25 | H7 | 0.5° | 85.5° |
| C19 | C20 | C25 | H8 | 120.6° | 34.4° |
| C19 | C20 | C25 | H9 | 119.4° | 154.4° |
| C20 | C19 | C21 | H18 | 122.6° | 118.5° |
| C19 | C21 | H5 | H18 | 122.3° | 122.6° |
| C19 | C21 | C23 | H6 | 124.7° | 118.7° |
| C19 | C21 | C23 | H19 | 113.8° | 118.9° |
| O26 | C19 | C21 | H5 | 70.8° | 61.4° |
| O26 | C19 | C21 | H18 | 50.8° | 61.1° |
| H1 | C5 | C6 | H2 | 0.5° | 0.0° |
| H3 | C2 | C1 | H4 | 0.2° | 0.2° |
| H5 | C21 | C23 | H6 | 5.5° | 0.1° |
| H5 | C21 | C23 | H19 | 127.0° | 122.5° |
| H6 | C23 | C21 | H18 | 116.2° | 122.5° |
| H7 | C25 | H8 | H9 | 120.0° | 120.0° |
| H11 | C13 | C11 | H12 | 2.1° | 0.1° |
| H15 | C17 | H16 | H17 | 119.9° | 120.0° |
| H18 | C21 | C23 | H19 | 5.3° | 0.1° |
