A1B8G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | doub | 1.22Å | 1.21Å | |
| C17 | C18 | sing | 1.40Å | 1.48Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C1 | sing | 1.48Å | 1.51Å | |
| C7 | N9 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.46Å | Aromatic |
| C19 | N9 | sing | 1.39Å | 1.36Å | |
| C19 | C14 | sing | 1.46Å | 1.47Å | Aromatic |
| F12 | C10 | sing | 1.40Å | 1.36Å | |
| C4 | C10 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| F11 | C10 | sing | 1.40Å | 1.36Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | F13 | sing | 1.40Å | 1.36Å | |
| C15 | C14 | sing | 1.49Å | 1.44Å | Aromatic |
| C15 | N20 | doub | 1.31Å | 1.27Å | Aromatic |
| C14 | N22 | doub | 1.31Å | 1.26Å | Aromatic |
| N20 | O21 | sing | 1.22Å | 1.41Å | Aromatic |
| N22 | O21 | sing | 1.21Å | 1.41Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | C1 | 114.9° | 120.0° |
| O8 | C7 | N9 | 123.6° | 120.0° |
| C18 | C17 | C16 | 122.8° | 122.7° |
| C17 | C18 | C19 | 123.3° | 121.7° |
| C18 | C17 | H4 | 118.6° | 118.6° |
| C17 | C18 | H5 | 118.3° | 119.1° |
| C17 | C16 | C15 | 116.9° | 120.1° |
| C17 | C16 | H3 | 121.5° | 119.9° |
| C16 | C17 | H4 | 118.6° | 118.7° |
| C18 | C19 | N9 | 127.3° | 120.6° |
| C18 | C19 | C14 | 115.4° | 118.7° |
| C19 | C18 | H5 | 118.4° | 119.2° |
| C5 | C6 | C1 | 120.5° | 119.9° |
| C6 | C5 | C4 | 120.3° | 120.1° |
| C6 | C5 | H6 | 119.9° | 120.0° |
| C5 | C6 | H7 | 119.7° | 120.1° |
| C6 | C1 | C7 | 121.9° | 120.1° |
| C6 | C1 | C2 | 119.0° | 119.7° |
| C1 | C6 | H7 | 119.8° | 120.1° |
| C1 | C7 | N9 | 121.5° | 120.0° |
| C7 | C1 | C2 | 119.1° | 120.2° |
| C7 | N9 | C19 | 130.4° | 120.0° |
| C7 | N9 | H8 | 114.8° | 120.0° |
| C5 | C4 | C10 | 120.0° | 119.8° |
| C5 | C4 | C3 | 119.4° | 120.3° |
| C4 | C5 | H6 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | H1 | 119.7° | 120.0° |
| C16 | C15 | C14 | 120.0° | 118.6° |
| C16 | C15 | N20 | 128.6° | 138.8° |
| C15 | C16 | H3 | 121.6° | 120.0° |
| N9 | C19 | C14 | 117.3° | 120.7° |
| C19 | N9 | H8 | 114.8° | 120.0° |
| C19 | C14 | C15 | 121.7° | 118.2° |
| C19 | C14 | N22 | 127.3° | 138.9° |
| F12 | C10 | C4 | 109.7° | 109.4° |
| F12 | C10 | F11 | 109.3° | 109.5° |
| F12 | C10 | F13 | 108.7° | 109.4° |
| C10 | C4 | C3 | 120.6° | 119.9° |
| C4 | C10 | F11 | 109.1° | 109.5° |
| C4 | C10 | F13 | 110.9° | 109.5° |
| C4 | C3 | C2 | 120.3° | 120.2° |
| C4 | C3 | H2 | 119.9° | 119.9° |
| F11 | C10 | F13 | 109.2° | 109.4° |
| C3 | C2 | H1 | 119.7° | 120.1° |
| C2 | C3 | H2 | 119.8° | 119.9° |
| C14 | C15 | N20 | 111.4° | 102.6° |
| C15 | C14 | N22 | 111.0° | 102.9° |
| C15 | N20 | O21 | 102.2° | 109.1° |
| C14 | N22 | O21 | 102.4° | 109.1° |
| N20 | O21 | N22 | 113.0° | 116.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | C1 | C6 | 50.6° | 179.7° |
| O8 | C7 | C1 | N9 | 179.8° | 179.9° |
| O8 | C7 | C1 | C2 | 129.4° | 0.0° |
| O8 | C7 | N9 | C19 | 0.1° | 5.6° |
| O8 | C7 | N9 | H8 | 179.9° | 174.5° |
| C18 | C17 | C16 | H4 | 180.0° | 179.8° |
| C17 | C18 | C19 | H5 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C18 | C19 | N9 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.3° | 0.5° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.2° |
| C17 | C16 | C15 | H3 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | N20 | 179.8° | 180.0° |
| C16 | C17 | C18 | H5 | 179.8° | 180.0° |
| C18 | C19 | N9 | C7 | 15.2° | 24.8° |
| C18 | C19 | N9 | C14 | 179.7° | 179.5° |
| C18 | C19 | C14 | C15 | 0.2° | 0.5° |
| C18 | C19 | C14 | N22 | 179.8° | 179.9° |
| C19 | C18 | C17 | H4 | 179.9° | 180.0° |
| C18 | C19 | N9 | H8 | 164.8° | 155.1° |
| C5 | C6 | C1 | H7 | 180.0° | 180.0° |
| C5 | C6 | C1 | C7 | 179.9° | 179.8° |
| C6 | C5 | C4 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | C10 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C6 | C1 | C7 | C2 | 180.0° | 179.7° |
| C6 | C1 | C7 | N9 | 129.5° | 0.2° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C6 | C5 | H6 | 179.9° | 180.0° |
| C1 | C7 | N9 | C19 | 179.7° | 174.5° |
| C7 | C1 | C2 | C3 | 179.9° | 179.8° |
| C7 | C1 | C2 | H1 | 0.1° | 0.3° |
| C7 | C1 | C6 | H7 | 0.1° | 0.2° |
| C1 | C7 | N9 | H8 | 0.3° | 5.4° |
| N9 | C7 | C1 | C2 | 50.5° | 180.0° |
| C7 | N9 | C19 | H8 | 180.0° | 179.9° |
| C7 | N9 | C19 | C14 | 165.2° | 155.6° |
| C5 | C4 | C10 | F12 | 5.3° | 150.1° |
| C5 | C4 | C10 | C3 | 180.0° | 179.9° |
| C5 | C4 | C10 | F11 | 114.4° | 30.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | C10 | F13 | 125.3° | 90.0° |
| C5 | C4 | C3 | H2 | 179.9° | 179.9° |
| C4 | C5 | C6 | H7 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C6 | H7 | 179.9° | 180.0° |
| C16 | C15 | C14 | C19 | 0.0° | 0.2° |
| C16 | C15 | C14 | N20 | 179.9° | 180.0° |
| C16 | C15 | C14 | N22 | 180.0° | 180.0° |
| C16 | C15 | N20 | O21 | 180.0° | 180.0° |
| C15 | C16 | C17 | H4 | 179.9° | 179.8° |
| N9 | C19 | C14 | C15 | 179.9° | 180.0° |
| N9 | C19 | C14 | N22 | 0.1° | 0.4° |
| N9 | C19 | C18 | H5 | 0.0° | 0.2° |
| C19 | C14 | C15 | N22 | 180.0° | 179.8° |
| C19 | C14 | C15 | N20 | 180.0° | 179.7° |
| C19 | C14 | N22 | O21 | 180.0° | 179.7° |
| C14 | C19 | C18 | H5 | 179.7° | 179.7° |
| C14 | C19 | N9 | H8 | 14.8° | 24.4° |
| F12 | C10 | C4 | F11 | 119.7° | 120.1° |
| F12 | C10 | C4 | F13 | 120.1° | 120.0° |
| F12 | C10 | C4 | C3 | 174.7° | 30.0° |
| F12 | C10 | F11 | F13 | 118.7° | 120.0° |
| C4 | C10 | F11 | F13 | 121.4° | 120.0° |
| C10 | C4 | C3 | C2 | 179.9° | 180.0° |
| C10 | C4 | C3 | H2 | 0.1° | 0.0° |
| C10 | C4 | C5 | H6 | 0.0° | 0.0° |
| C3 | C4 | C10 | F11 | 65.6° | 150.1° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C10 | F13 | 54.6° | 90.0° |
| C4 | C3 | C2 | H1 | 179.9° | 179.9° |
| C3 | C4 | C5 | H6 | 179.9° | 180.0° |
| C14 | C15 | N20 | O21 | 0.1° | 0.0° |
| C15 | C14 | N22 | O21 | 0.0° | 0.0° |
| C14 | C15 | C16 | H3 | 179.9° | 180.0° |
| N20 | C15 | C14 | N22 | 0.0° | 0.0° |
| C15 | N20 | O21 | N22 | 0.1° | 0.0° |
| N20 | C15 | C16 | H3 | 0.2° | 0.0° |
| C14 | N22 | O21 | N20 | 0.1° | 0.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.1° |
| H3 | C16 | C17 | H4 | 0.1° | 0.3° |
| H4 | C17 | C18 | H5 | 0.2° | 0.2° |
| H6 | C5 | C6 | H7 | 0.1° | 0.0° |
