834
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| C5 | CL8 | sing | 1.74Å | 1.73Å | |
| C7 | C6 | sing | 1.48Å | 1.49Å | Aromatic |
| N9 | C7 | doub | 1.31Å | 1.32Å | Aromatic |
| N12 | C7 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | N9 | sing | 1.34Å | 1.46Å | Aromatic |
| C13 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C17 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | N12 | sing | 1.37Å | 1.50Å | Aromatic |
| N12 | N18 | sing | 1.40Å | 1.29Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C24 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C28 | sing | 1.53Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N18 | C19 | sing | 1.35Å | 1.37Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| O34 | C19 | doub | 1.22Å | 1.22Å | |
| C19 | C35 | sing | 1.48Å | 1.46Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C35 | C40 | doub | 1.40Å | 1.46Å | Aromatic |
| C35 | C36 | sing | 1.40Å | 1.44Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | sing | 1.39Å | 1.40Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C39 | C38 | doub | 1.39Å | 1.45Å | Aromatic |
| C38 | O47 | sing | 1.36Å | 1.40Å | |
| C40 | C39 | sing | 1.38Å | 1.45Å | Aromatic |
| C39 | O50 | sing | 1.36Å | 1.41Å | |
| C41 | C40 | sing | 1.51Å | 1.52Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C41 | H41B | sing | 1.09Å | 1.10Å | |
| O47 | C48 | sing | 1.43Å | 1.45Å | |
| C49 | C48 | sing | 1.54Å | 1.56Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H48A | sing | 1.09Å | 1.10Å | |
| O50 | C49 | sing | 1.43Å | 1.45Å | |
| C49 | H49 | sing | 1.09Å | 1.10Å | |
| C49 | H49A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.6° | 119.8° |
| C6 | C1 | H1 | 119.7° | 120.1° |
| C1 | C6 | C5 | 118.4° | 119.7° |
| C1 | C6 | C7 | 118.4° | 120.2° |
| C2 | C1 | H1 | 119.7° | 120.1° |
| C1 | C2 | C3 | 119.7° | 120.2° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | C4 | 120.6° | 120.3° |
| C2 | C3 | H3 | 119.7° | 119.9° |
| C4 | C3 | H3 | 119.7° | 119.8° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C4 | C5 | CL8 | 115.9° | 120.1° |
| C6 | C5 | CL8 | 123.3° | 120.1° |
| C5 | C6 | C7 | 123.2° | 120.1° |
| C6 | C7 | N9 | 124.8° | 125.9° |
| C6 | C7 | N12 | 123.4° | 125.8° |
| N9 | C7 | N12 | 111.8° | 108.3° |
| C7 | N9 | C10 | 107.2° | 109.3° |
| C7 | N12 | C11 | 107.5° | 107.0° |
| C7 | N12 | N18 | 118.3° | 126.5° |
| N9 | C10 | C13 | 120.7° | 125.8° |
| N9 | C10 | C11 | 109.3° | 108.4° |
| C13 | C10 | C11 | 130.1° | 125.8° |
| C10 | C13 | H13 | 109.5° | 109.5° |
| C10 | C13 | H13A | 109.5° | 109.5° |
| C10 | C13 | H13B | 109.5° | 109.5° |
| C10 | C11 | C17 | 126.7° | 126.5° |
| C10 | C11 | N12 | 104.2° | 107.1° |
| C17 | C11 | N12 | 129.1° | 126.5° |
| C11 | C17 | C24 | 111.6° | 109.4° |
| C11 | C17 | C28 | 110.7° | 109.5° |
| C11 | C17 | H17 | 107.5° | 109.5° |
| C11 | N12 | N18 | 134.2° | 126.5° |
| N12 | N18 | C19 | 125.2° | 120.0° |
| N12 | N18 | HN18 | 117.4° | 120.1° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| C24 | C17 | C28 | 110.8° | 109.5° |
| C24 | C17 | H17 | 107.5° | 109.4° |
| C17 | C24 | H24 | 109.5° | 109.5° |
| C17 | C24 | H24A | 109.5° | 109.5° |
| C17 | C24 | H24B | 109.4° | 109.5° |
| C28 | C17 | H17 | 108.4° | 109.5° |
| C17 | C28 | H28 | 109.5° | 109.5° |
| C17 | C28 | H28A | 109.5° | 109.5° |
| C17 | C28 | H28B | 109.5° | 109.5° |
| C19 | N18 | HN18 | 117.4° | 120.0° |
| N18 | C19 | O34 | 121.8° | 120.0° |
| N18 | C19 | C35 | 114.4° | 120.0° |
| O34 | C19 | C35 | 123.3° | 120.0° |
| C19 | C35 | C40 | 129.0° | 120.1° |
| C19 | C35 | C36 | 111.5° | 120.1° |
| H24 | C24 | H24A | 109.5° | 109.4° |
| H24 | C24 | H24B | 109.4° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.4° |
| H28 | C28 | H28A | 109.4° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
| C40 | C35 | C36 | 119.4° | 119.8° |
| C35 | C40 | C39 | 117.3° | 120.0° |
| C35 | C40 | C41 | 123.6° | 120.0° |
| C35 | C36 | C37 | 122.0° | 119.9° |
| C35 | C36 | H36 | 119.0° | 120.0° |
| C37 | C36 | H36 | 119.0° | 120.0° |
| C36 | C37 | C38 | 119.8° | 120.3° |
| C36 | C37 | H37 | 120.1° | 119.8° |
| C38 | C37 | H37 | 120.1° | 119.9° |
| C37 | C38 | C39 | 120.6° | 120.0° |
| C37 | C38 | O47 | 117.1° | 119.3° |
| C39 | C38 | O47 | 122.3° | 120.7° |
| C38 | C39 | C40 | 120.9° | 120.0° |
| C38 | C39 | O50 | 118.9° | 120.7° |
| C38 | O47 | C48 | 117.5° | 116.7° |
| C40 | C39 | O50 | 120.3° | 119.3° |
| C39 | C40 | C41 | 119.1° | 120.0° |
| C39 | O50 | C49 | 116.5° | 116.7° |
| C40 | C41 | H41 | 109.5° | 109.4° |
| C40 | C41 | H41A | 109.5° | 109.5° |
| C40 | C41 | H41B | 109.4° | 109.5° |
| H41 | C41 | H41A | 109.5° | 109.5° |
| H41 | C41 | H41B | 109.5° | 109.4° |
| H41A | C41 | H41B | 109.5° | 109.5° |
| O47 | C48 | C49 | 111.9° | 108.3° |
| O47 | C48 | H48 | 108.7° | 109.7° |
| O47 | C48 | H48A | 108.7° | 109.8° |
| C49 | C48 | H48 | 108.7° | 109.6° |
| C49 | C48 | H48A | 108.7° | 109.7° |
| C48 | C49 | O50 | 110.9° | 108.2° |
| C48 | C49 | H49 | 109.0° | 109.7° |
| C48 | C49 | H49A | 109.0° | 109.7° |
| H48 | C48 | H48A | 110.2° | 109.7° |
| O50 | C49 | H49 | 109.0° | 109.7° |
| O50 | C49 | H49A | 109.0° | 109.8° |
| H49 | C49 | H49A | 109.9° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.6° |
| C6 | C1 | C2 | C3 | 0.3° | 0.4° |
| C6 | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | C7 | 178.6° | 179.4° |
| C1 | C6 | C5 | CL8 | 179.8° | 179.6° |
| C1 | C6 | C7 | N9 | 65.6° | 145.0° |
| C1 | C6 | C7 | N12 | 114.5° | 35.2° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.7° |
| C2 | C1 | C6 | C7 | 178.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.7° | 180.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.1° |
| H1 | C1 | C6 | C5 | 179.8° | 179.7° |
| H1 | C1 | C6 | C7 | 1.1° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.7° | 179.9° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | CL8 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | CL8 | 179.8° | 179.7° |
| C4 | C5 | C6 | C7 | 178.7° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.7° |
| H4 | C4 | C5 | CL8 | 0.2° | 0.0° |
| C5 | C6 | C7 | N9 | 115.8° | 34.3° |
| C5 | C6 | C7 | N12 | 64.1° | 145.4° |
| CL8 | C5 | C6 | C7 | 1.1° | 0.3° |
| C6 | C7 | N9 | N12 | 179.9° | 179.8° |
| C6 | C7 | N9 | C10 | 179.7° | 180.0° |
| C6 | C7 | N12 | C11 | 179.3° | 179.9° |
| C6 | C7 | N12 | N18 | 0.9° | 0.2° |
| C7 | N9 | C10 | C13 | 179.6° | 180.0° |
| C7 | N9 | C10 | C11 | 0.3° | 0.0° |
| N9 | C7 | N12 | C11 | 0.6° | 0.3° |
| N9 | C7 | N12 | N18 | 179.2° | 180.0° |
| N12 | C7 | N9 | C10 | 0.2° | 0.2° |
| C7 | N12 | C11 | C10 | 0.7° | 0.3° |
| C7 | N12 | C11 | C17 | 179.7° | 179.8° |
| C7 | N12 | C11 | N18 | 179.7° | 179.7° |
| C7 | N12 | N18 | C19 | 100.9° | 53.3° |
| C7 | N12 | N18 | HN18 | 79.1° | 126.7° |
| N9 | C10 | C13 | C11 | 179.9° | 180.0° |
| N9 | C10 | C11 | C17 | 179.8° | 179.9° |
| N9 | C10 | C11 | N12 | 0.6° | 0.2° |
| N9 | C10 | C13 | H13 | 0.0° | 95.2° |
| N9 | C10 | C13 | H13A | 120.0° | 144.8° |
| N9 | C10 | C13 | H13B | 120.0° | 24.8° |
| C13 | C10 | C11 | C17 | 0.3° | 0.1° |
| C13 | C10 | C11 | N12 | 179.3° | 179.8° |
| C10 | C13 | H13 | H13A | 120.0° | 120.1° |
| C10 | C13 | H13 | H13B | 120.0° | 120.0° |
| C10 | C13 | H13A | H13B | 120.0° | 120.0° |
| C10 | C11 | C17 | N12 | 179.5° | 179.9° |
| C10 | C11 | N12 | N18 | 179.0° | 180.0° |
| C11 | C10 | C13 | H13 | 179.9° | 84.8° |
| C11 | C10 | C13 | H13A | 60.1° | 35.2° |
| C11 | C10 | C13 | H13B | 59.9° | 155.2° |
| C10 | C11 | C17 | C24 | 94.2° | 124.8° |
| C10 | C11 | C17 | C28 | 141.9° | 115.2° |
| C10 | C11 | C17 | H17 | 23.5° | 4.8° |
| C17 | C11 | N12 | N18 | 0.6° | 0.1° |
| C11 | C17 | C24 | C28 | 123.9° | 120.0° |
| C11 | C17 | C24 | H17 | 117.7° | 120.0° |
| C11 | C17 | C28 | H17 | 117.8° | 120.1° |
| C11 | C17 | C24 | H24 | 180.0° | 65.5° |
| C11 | C17 | C24 | H24A | 60.0° | 174.5° |
| C11 | C17 | C24 | H24B | 60.0° | 54.5° |
| C11 | C17 | C28 | H28 | 180.0° | 180.0° |
| C11 | C17 | C28 | H28A | 60.0° | 60.0° |
| C11 | C17 | C28 | H28B | 60.0° | 60.0° |
| N12 | C11 | C17 | C24 | 85.3° | 55.1° |
| N12 | C11 | C17 | C28 | 38.6° | 64.9° |
| N12 | C11 | C17 | H17 | 156.9° | 175.0° |
| C11 | N12 | N18 | C19 | 78.8° | 127.1° |
| C11 | N12 | N18 | HN18 | 101.2° | 53.0° |
| N12 | N18 | C19 | HN18 | 180.0° | 179.9° |
| N12 | N18 | C19 | O34 | 2.7° | 5.8° |
| N12 | N18 | C19 | C35 | 169.3° | 174.2° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| C24 | C17 | C28 | H17 | 117.8° | 120.0° |
| C17 | C24 | H24 | H24A | 120.0° | 120.0° |
| C17 | C24 | H24 | H24B | 120.0° | 120.1° |
| C17 | C24 | H24A | H24B | 120.0° | 120.1° |
| C24 | C17 | C28 | H28 | 55.6° | 60.0° |
| C24 | C17 | C28 | H28A | 175.6° | 60.0° |
| C24 | C17 | C28 | H28B | 64.4° | 180.0° |
| C28 | C17 | C24 | H24 | 56.1° | 54.5° |
| C28 | C17 | C24 | H24A | 63.9° | 65.5° |
| C28 | C17 | C24 | H24B | 176.1° | 174.5° |
| C17 | C28 | H28 | H28A | 120.0° | 120.0° |
| C17 | C28 | H28 | H28B | 120.0° | 120.0° |
| C17 | C28 | H28A | H28B | 120.0° | 120.0° |
| H17 | C17 | C24 | H24 | 62.2° | 174.5° |
| H17 | C17 | C24 | H24A | 177.7° | 54.6° |
| H17 | C17 | C24 | H24B | 57.7° | 65.5° |
| H17 | C17 | C28 | H28 | 62.2° | 60.0° |
| H17 | C17 | C28 | H28A | 57.8° | 180.0° |
| H17 | C17 | C28 | H28B | 177.8° | 60.0° |
| N18 | C19 | O34 | C35 | 171.3° | 180.0° |
| N18 | C19 | C35 | C40 | 83.7° | 173.6° |
| N18 | C19 | C35 | C36 | 96.3° | 6.1° |
| HN18 | N18 | C19 | O34 | 177.3° | 174.2° |
| HN18 | N18 | C19 | C35 | 10.7° | 5.9° |
| O34 | C19 | C35 | C40 | 104.5° | 6.3° |
| O34 | C19 | C35 | C36 | 75.6° | 173.9° |
| C19 | C35 | C40 | C36 | 179.9° | 179.7° |
| C19 | C35 | C36 | C37 | 179.9° | 179.9° |
| C19 | C35 | C36 | H36 | 0.0° | 0.0° |
| C19 | C35 | C40 | C39 | 179.7° | 179.7° |
| C19 | C35 | C40 | C41 | 0.4° | 0.0° |
| H24 | C24 | H24A | H24B | 120.0° | 119.9° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
| C40 | C35 | C36 | C37 | 0.0° | 0.4° |
| C40 | C35 | C36 | H36 | 180.0° | 179.7° |
| C35 | C40 | C39 | C38 | 0.2° | 0.5° |
| C35 | C40 | C39 | C41 | 179.9° | 179.7° |
| C35 | C40 | C39 | O50 | 179.8° | 179.9° |
| C35 | C40 | C41 | H41 | 90.1° | 83.5° |
| C35 | C40 | C41 | H41A | 150.0° | 156.4° |
| C35 | C40 | C41 | H41B | 30.0° | 36.4° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.2° | 0.1° |
| C35 | C36 | C37 | H37 | 179.8° | 180.0° |
| C36 | C35 | C40 | C39 | 0.2° | 0.6° |
| C36 | C35 | C40 | C41 | 179.7° | 179.7° |
| C36 | C37 | C38 | H37 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 0.2° | 0.0° |
| C36 | C37 | C38 | O47 | 179.9° | 179.8° |
| H36 | C36 | C37 | C38 | 179.8° | 180.0° |
| H36 | C36 | C37 | H37 | 0.2° | 0.0° |
| C37 | C38 | C39 | O47 | 179.7° | 179.8° |
| C37 | C38 | C39 | C40 | 0.0° | 0.3° |
| C37 | C38 | C39 | O50 | 180.0° | 179.8° |
| C37 | C38 | O47 | C48 | 171.4° | 162.8° |
| H37 | C37 | C38 | C39 | 179.8° | 180.0° |
| H37 | C37 | C38 | O47 | 0.1° | 0.3° |
| C38 | C39 | C40 | O50 | 180.0° | 179.6° |
| C38 | C39 | C40 | C41 | 179.7° | 179.8° |
| C39 | C38 | O47 | C48 | 8.9° | 17.4° |
| C38 | C39 | O50 | C49 | 20.9° | 17.2° |
| O47 | C38 | C39 | C40 | 179.7° | 180.0° |
| O47 | C38 | C39 | O50 | 0.3° | 0.4° |
| C38 | O47 | C48 | C49 | 34.8° | 46.5° |
| C38 | O47 | C48 | H48 | 85.3° | 166.1° |
| C38 | O47 | C48 | H48A | 154.8° | 73.3° |
| C39 | C40 | C41 | H41 | 90.0° | 96.1° |
| C39 | C40 | C41 | H41A | 30.0° | 23.9° |
| C39 | C40 | C41 | H41B | 150.0° | 143.9° |
| C40 | C39 | O50 | C49 | 159.1° | 163.2° |
| O50 | C39 | C40 | C41 | 0.3° | 0.2° |
| C39 | O50 | C49 | C48 | 46.4° | 46.2° |
| C39 | O50 | C49 | H49 | 166.4° | 73.5° |
| C39 | O50 | C49 | H49A | 73.6° | 165.9° |
| C40 | C41 | H41 | H41A | 120.0° | 120.0° |
| C40 | C41 | H41 | H41B | 120.0° | 120.0° |
| C40 | C41 | H41A | H41B | 120.0° | 120.0° |
| H41 | C41 | H41A | H41B | 120.0° | 120.0° |
| O47 | C48 | C49 | H48 | 120.0° | 119.6° |
| O47 | C48 | C49 | H48A | 120.0° | 119.8° |
| O47 | C48 | H48 | H48A | 119.0° | 120.7° |
| O47 | C48 | C49 | O50 | 53.4° | 59.9° |
| O47 | C48 | C49 | H49 | 173.4° | 59.8° |
| O47 | C48 | C49 | H49A | 66.7° | 179.6° |
| C49 | C48 | H48 | H48A | 119.0° | 120.6° |
| C48 | C49 | O50 | H49 | 120.0° | 119.6° |
| C48 | C49 | O50 | H49A | 120.0° | 119.7° |
| C48 | C49 | H49 | H49A | 119.4° | 120.7° |
| H48 | C48 | C49 | O50 | 66.6° | 179.5° |
| H48 | C48 | C49 | H49 | 53.4° | 59.9° |
| H48 | C48 | C49 | H49A | 173.3° | 60.8° |
| H48A | C48 | C49 | O50 | 173.4° | 60.0° |
| H48A | C48 | C49 | H49 | 66.6° | 179.6° |
| H48A | C48 | C49 | H49A | 53.3° | 59.8° |
| O50 | C49 | H49 | H49A | 119.4° | 120.7° |
