AV9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | O34 | sing | 1.36Å | 1.39Å | |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.45Å | Aromatic |
| C3 | N7 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C10 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.43Å | Aromatic |
| C6 | O33 | sing | 1.36Å | 1.39Å | |
| N7 | C8 | sing | 1.31Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.42Å | |
| O11 | C12 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | N28 | sing | 1.40Å | 1.42Å | |
| C15 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| O25 | C30 | sing | 1.34Å | 1.36Å | |
| O25 | N21 | sing | 1.21Å | 1.39Å | |
| N28 | C35 | sing | 1.35Å | 1.40Å | |
| O33 | C49 | sing | 1.43Å | 1.43Å | |
| O34 | C53 | sing | 1.43Å | 1.44Å | |
| C11 | CL4 | sing | 1.74Å | 1.73Å | |
| C35 | O36 | doub | 1.22Å | 1.23Å | |
| C35 | N37 | sing | 1.33Å | 1.40Å | |
| N37 | C38 | doub | 1.34Å | 1.40Å | |
| C38 | C43 | sing | 1.41Å | 1.43Å | |
| C38 | N21 | sing | 1.35Å | 1.34Å | |
| C40 | C30 | sing | 1.51Å | 1.47Å | |
| C43 | C30 | doub | 1.36Å | 1.36Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N28 | H28 | sing | 0.97Å | 1.00Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| C53 | H532 | sing | 1.09Å | 1.10Å | |
| C53 | H533 | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.4° | 120.9° |
| C2 | C1 | O34 | 125.1° | 119.5° |
| C1 | C2 | C3 | 122.2° | 119.8° |
| C1 | C2 | H2 | 118.9° | 120.2° |
| C6 | C1 | O34 | 115.5° | 119.5° |
| C1 | C6 | C5 | 118.7° | 120.6° |
| C1 | C6 | O33 | 116.2° | 119.7° |
| C1 | O34 | C53 | 119.1° | 117.0° |
| C2 | C3 | C4 | 118.6° | 119.2° |
| C2 | C3 | N7 | 119.4° | 120.9° |
| C3 | C2 | H2 | 118.9° | 120.1° |
| C4 | C3 | N7 | 122.0° | 119.9° |
| C3 | C4 | C5 | 119.4° | 119.8° |
| C3 | C4 | C10 | 117.2° | 118.9° |
| C3 | N7 | C8 | 119.3° | 121.6° |
| C5 | C4 | C10 | 123.4° | 121.2° |
| C4 | C5 | C6 | 121.7° | 119.7° |
| C4 | C5 | H5 | 119.1° | 120.2° |
| C4 | C10 | C9 | 119.6° | 118.0° |
| C4 | C10 | O11 | 114.7° | 121.0° |
| C5 | C6 | O33 | 125.1° | 119.7° |
| C6 | C5 | H5 | 119.2° | 120.2° |
| C6 | O33 | C49 | 119.3° | 117.0° |
| N7 | C8 | C9 | 123.8° | 121.8° |
| N7 | C8 | H8 | 118.1° | 119.1° |
| C8 | C9 | C10 | 118.1° | 119.7° |
| C9 | C8 | H8 | 118.1° | 119.1° |
| C8 | C9 | H9 | 120.9° | 120.1° |
| C9 | C10 | O11 | 125.7° | 121.0° |
| C10 | C9 | H9 | 120.9° | 120.2° |
| C10 | O11 | C12 | 121.6° | 118.0° |
| O11 | C12 | C13 | 121.5° | 120.0° |
| O11 | C12 | C17 | 117.1° | 120.0° |
| C13 | C12 | C17 | 121.5° | 120.0° |
| C12 | C13 | C11 | 119.1° | 120.0° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| C12 | C17 | C16 | 119.0° | 120.1° |
| C12 | C17 | H17 | 120.5° | 119.9° |
| C13 | C11 | C15 | 119.5° | 119.9° |
| C13 | C11 | CL4 | 119.2° | 120.0° |
| C11 | C13 | H13 | 120.4° | 120.0° |
| C16 | C15 | N28 | 120.4° | 120.0° |
| C16 | C15 | C11 | 119.6° | 120.0° |
| C15 | C16 | C17 | 121.3° | 120.0° |
| C15 | C16 | H16 | 119.4° | 120.0° |
| N28 | C15 | C11 | 120.0° | 120.0° |
| C15 | N28 | C35 | 122.4° | 120.0° |
| C15 | N28 | H28 | 118.8° | 120.0° |
| C15 | C11 | CL4 | 121.3° | 120.0° |
| C16 | C17 | H17 | 120.5° | 120.0° |
| C17 | C16 | H16 | 119.3° | 120.0° |
| C30 | O25 | N21 | 109.8° | 112.1° |
| O25 | C30 | C40 | 117.6° | 126.2° |
| O25 | C30 | C43 | 109.0° | 107.5° |
| O25 | N21 | C38 | 105.7° | 110.5° |
| O25 | N21 | H21 | 127.1° | 124.7° |
| N28 | C35 | O36 | 123.7° | 120.0° |
| N28 | C35 | N37 | 110.8° | 120.0° |
| C35 | N28 | H28 | 118.8° | 120.0° |
| O33 | C49 | H491 | 109.5° | 109.5° |
| O33 | C49 | H492 | 109.5° | 109.5° |
| O33 | C49 | H493 | 109.5° | 109.4° |
| O34 | C53 | H531 | 109.5° | 109.5° |
| O34 | C53 | H532 | 109.5° | 109.5° |
| O34 | C53 | H533 | 109.5° | 109.5° |
| O36 | C35 | N37 | 125.5° | 120.0° |
| C35 | N37 | C38 | 124.9° | 120.0° |
| N37 | C38 | C43 | 128.8° | 127.2° |
| N37 | C38 | N21 | 120.9° | 127.2° |
| C43 | C38 | N21 | 110.3° | 105.7° |
| C38 | C43 | C30 | 105.1° | 104.2° |
| C38 | C43 | H43 | 127.4° | 127.9° |
| C38 | N21 | H21 | 127.2° | 124.8° |
| C40 | C30 | C43 | 133.4° | 126.3° |
| C30 | C40 | H401 | 109.5° | 109.5° |
| C30 | C40 | H402 | 109.5° | 109.5° |
| C30 | C40 | H403 | 109.5° | 109.5° |
| C30 | C43 | H43 | 127.4° | 127.8° |
| H491 | C49 | H492 | 109.5° | 109.6° |
| H491 | C49 | H493 | 109.5° | 109.4° |
| H492 | C49 | H493 | 109.4° | 109.5° |
| H531 | C53 | H532 | 109.5° | 109.5° |
| H531 | C53 | H533 | 109.4° | 109.4° |
| H532 | C53 | H533 | 109.5° | 109.4° |
| H401 | C40 | H402 | 109.5° | 109.4° |
| H401 | C40 | H403 | 109.5° | 109.5° |
| H402 | C40 | H403 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O34 | 179.8° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | N7 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | O33 | 179.6° | 180.0° |
| C2 | C1 | O34 | C53 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | O33 | 179.9° | 179.9° |
| C1 | C6 | O33 | C49 | 179.7° | 180.0° |
| C6 | C1 | O34 | C53 | 179.9° | 179.7° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| O34 | C1 | C2 | C3 | 179.8° | 179.7° |
| O34 | C1 | C6 | C5 | 179.9° | 179.7° |
| O34 | C1 | C6 | O33 | 0.2° | 0.3° |
| O34 | C1 | C2 | H2 | 0.2° | 0.3° |
| C1 | O34 | C53 | H531 | 180.0° | 179.9° |
| C1 | O34 | C53 | H532 | 60.0° | 60.0° |
| C1 | O34 | C53 | H533 | 60.0° | 60.0° |
| C2 | C3 | C4 | N7 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | C10 | 179.9° | 180.0° |
| C2 | C3 | N7 | C8 | 179.9° | 180.0° |
| C3 | C4 | C5 | C10 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | N7 | C8 | 0.1° | 0.1° |
| C3 | C4 | C10 | C9 | 0.3° | 0.0° |
| C3 | C4 | C10 | O11 | 179.6° | 180.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| N7 | C3 | C4 | C5 | 179.7° | 180.0° |
| N7 | C3 | C4 | C10 | 0.3° | 0.0° |
| C3 | N7 | C8 | C9 | 0.1° | 0.1° |
| N7 | C3 | C2 | H2 | 0.4° | 0.0° |
| C3 | N7 | C8 | H8 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O33 | 179.5° | 180.0° |
| C5 | C4 | C10 | C9 | 179.6° | 179.9° |
| C5 | C4 | C10 | O11 | 0.5° | 0.0° |
| C10 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | C10 | C9 | C8 | 0.2° | 0.0° |
| C4 | C10 | C9 | O11 | 179.9° | 180.0° |
| C4 | C10 | O11 | C12 | 167.9° | 175.2° |
| C10 | C4 | C5 | H5 | 0.1° | 0.1° |
| C4 | C10 | C9 | H9 | 179.8° | 180.0° |
| C5 | C6 | O33 | C49 | 0.2° | 0.0° |
| O33 | C6 | C5 | H5 | 0.4° | 0.0° |
| C6 | O33 | C49 | H491 | 180.0° | 59.9° |
| C6 | O33 | C49 | H492 | 60.0° | 180.0° |
| C6 | O33 | C49 | H493 | 60.0° | 60.0° |
| N7 | C8 | C9 | H8 | 180.0° | 179.9° |
| N7 | C8 | C9 | C10 | 0.0° | 0.0° |
| N7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | O11 | 179.7° | 180.0° |
| C9 | C10 | O11 | C12 | 12.2° | 4.8° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | O11 | C12 | C13 | 76.6° | 75.5° |
| C10 | O11 | C12 | C17 | 103.2° | 104.7° |
| O11 | C10 | C9 | H9 | 0.3° | 0.0° |
| O11 | C12 | C13 | C17 | 179.8° | 179.8° |
| O11 | C12 | C13 | C11 | 179.5° | 180.0° |
| O11 | C12 | C17 | C16 | 179.7° | 180.0° |
| O11 | C12 | C13 | H13 | 0.5° | 0.1° |
| O11 | C12 | C17 | H17 | 0.3° | 0.1° |
| C12 | C13 | C11 | H13 | 180.0° | 179.9° |
| C12 | C13 | C11 | C15 | 0.2° | 0.1° |
| C13 | C12 | C17 | C16 | 0.1° | 0.2° |
| C12 | C13 | C11 | CL4 | 179.7° | 180.0° |
| C13 | C12 | C17 | H17 | 179.9° | 179.7° |
| C17 | C12 | C13 | C11 | 0.3° | 0.2° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C12 | C13 | H13 | 179.7° | 179.7° |
| C12 | C17 | C16 | H16 | 179.8° | 179.9° |
| C13 | C11 | C15 | C16 | 0.1° | 0.3° |
| C13 | C11 | C15 | N28 | 179.9° | 180.0° |
| C13 | C11 | C15 | CL4 | 179.9° | 179.9° |
| C16 | C15 | N28 | C11 | 180.0° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | N28 | C35 | 45.1° | 34.6° |
| C16 | C15 | C11 | CL4 | 180.0° | 179.8° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C15 | N28 | H28 | 134.9° | 145.4° |
| N28 | C15 | C16 | C17 | 179.7° | 180.0° |
| C15 | N28 | C35 | H28 | 180.0° | 180.0° |
| N28 | C15 | C11 | CL4 | 0.0° | 0.1° |
| C15 | N28 | C35 | O36 | 0.2° | 4.3° |
| C15 | N28 | C35 | N37 | 179.3° | 175.7° |
| N28 | C15 | C16 | H16 | 0.3° | 0.1° |
| C11 | C15 | C16 | C17 | 0.3° | 0.3° |
| C11 | C15 | N28 | C35 | 134.9° | 145.7° |
| C15 | C11 | C13 | H13 | 179.8° | 180.0° |
| C11 | C15 | C16 | H16 | 179.7° | 179.7° |
| C11 | C15 | N28 | H28 | 45.1° | 34.4° |
| O25 | C30 | C43 | C38 | 0.0° | 0.0° |
| C30 | O25 | N21 | C38 | 0.1° | 0.0° |
| O25 | C30 | C40 | C43 | 179.9° | 180.0° |
| C30 | O25 | N21 | H21 | 179.9° | 180.0° |
| O25 | C30 | C43 | H43 | 180.0° | 179.9° |
| O25 | C30 | C40 | H401 | 0.0° | 0.0° |
| O25 | C30 | C40 | H402 | 120.0° | 120.0° |
| O25 | C30 | C40 | H403 | 120.0° | 120.0° |
| O25 | N21 | C38 | N37 | 179.9° | 179.9° |
| O25 | N21 | C38 | C43 | 0.1° | 0.0° |
| O25 | N21 | C38 | H21 | 180.0° | 180.0° |
| N21 | O25 | C30 | C40 | 180.0° | 180.0° |
| N21 | O25 | C30 | C43 | 0.0° | 0.0° |
| N28 | C35 | O36 | N37 | 179.4° | 180.0° |
| N28 | C35 | N37 | C38 | 179.8° | 180.0° |
| O33 | C49 | H491 | H492 | 120.0° | 120.0° |
| O33 | C49 | H491 | H493 | 120.0° | 119.9° |
| O33 | C49 | H492 | H493 | 120.0° | 120.0° |
| O34 | C53 | H531 | H532 | 120.0° | 120.1° |
| O34 | C53 | H531 | H533 | 120.0° | 120.0° |
| O34 | C53 | H532 | H533 | 120.0° | 120.0° |
| CL4 | C11 | C13 | H13 | 0.3° | 0.1° |
| O36 | C35 | N37 | C38 | 0.3° | 0.0° |
| O36 | C35 | N28 | H28 | 179.8° | 175.7° |
| C35 | N37 | C38 | C43 | 0.4° | 0.0° |
| C35 | N37 | C38 | N21 | 179.5° | 179.9° |
| N37 | C35 | N28 | H28 | 0.7° | 4.3° |
| N37 | C38 | C43 | N21 | 179.9° | 179.9° |
| N37 | C38 | C43 | C30 | 179.9° | 179.9° |
| N37 | C38 | N21 | H21 | 0.2° | 0.1° |
| N37 | C38 | C43 | H43 | 0.1° | 0.0° |
| C38 | C43 | C30 | C40 | 179.9° | 180.0° |
| C38 | C43 | C30 | H43 | 180.0° | 180.0° |
| C43 | C38 | N21 | H21 | 179.9° | 180.0° |
| N21 | C38 | C43 | C30 | 0.1° | 0.0° |
| N21 | C38 | C43 | H43 | 179.9° | 179.9° |
| C40 | C30 | C43 | H43 | 0.1° | 0.1° |
| C30 | C40 | H401 | H402 | 120.0° | 120.0° |
| C30 | C40 | H401 | H403 | 120.0° | 120.0° |
| C30 | C40 | H402 | H403 | 120.0° | 120.0° |
| C43 | C30 | C40 | H401 | 179.9° | 180.0° |
| C43 | C30 | C40 | H402 | 59.9° | 60.0° |
| C43 | C30 | C40 | H403 | 60.1° | 60.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| H17 | C17 | C16 | H16 | 0.2° | 0.0° |
| H491 | C49 | H492 | H493 | 120.0° | 120.0° |
| H531 | C53 | H532 | H533 | 120.0° | 119.9° |
| H401 | C40 | H402 | H403 | 120.0° | 120.0° |
