A1IB7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B1 | C2 | sing | 1.56Å | 1.65Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | O11 | sing | 1.34Å | 1.31Å | |
| C10 | O12 | doub | 1.21Å | 1.22Å | |
| C8 | O13 | sing | 1.43Å | 1.39Å | |
| B1 | O14 | sing | 1.37Å | 1.55Å | |
| B1 | O15 | sing | 1.37Å | 1.53Å | |
| C7 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| O11 | H2 | sing | 0.97Å | 0.95Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| B1 | H1 | sing | 1.21Å | 1.20Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| B1 | C2 | C3 | 123.5° | 120.0° |
| C2 | B1 | O14 | 109.2° | 109.5° |
| C2 | B1 | O15 | 110.4° | 109.5° |
| B1 | C2 | C7 | 119.0° | 120.0° |
| C2 | B1 | H1 | 108.8° | 109.5° |
| C2 | C3 | C4 | 121.5° | 120.0° |
| C3 | C2 | C7 | 117.5° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.1° | 119.9° |
| C4 | C3 | H3 | 119.2° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.1° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.9° | 120.0° |
| C6 | C7 | C2 | 120.7° | 120.0° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C7 | C8 | C9 | 115.1° | 109.5° |
| C7 | C8 | O13 | 112.9° | 109.5° |
| C8 | C7 | C2 | 117.8° | 120.0° |
| C7 | C8 | H8 | 105.3° | 109.5° |
| C8 | C9 | C10 | 107.1° | 109.5° |
| C9 | C8 | O13 | 110.7° | 109.5° |
| C9 | C8 | H8 | 105.4° | 109.4° |
| C8 | C9 | H9B | 110.1° | 109.5° |
| C8 | C9 | H9A | 110.1° | 109.4° |
| C9 | C10 | O11 | 119.6° | 120.0° |
| C9 | C10 | O12 | 116.0° | 120.0° |
| C10 | C9 | H9B | 110.0° | 109.4° |
| C10 | C9 | H9A | 110.0° | 109.5° |
| O11 | C10 | O12 | 124.3° | 119.9° |
| C10 | O11 | H2 | 109.5° | 117.0° |
| O13 | C8 | H8 | 106.6° | 109.5° |
| C8 | O13 | H13 | 109.5° | 114.0° |
| O14 | B1 | O15 | 108.1° | 109.5° |
| B1 | O14 | H14 | 109.5° | 114.0° |
| O14 | B1 | H1 | 110.1° | 109.5° |
| B1 | O15 | H15 | 109.5° | 114.0° |
| O15 | B1 | H1 | 110.3° | 109.5° |
| H9B | C9 | H9A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| B1 | C2 | C3 | C7 | 178.4° | 179.7° |
| B1 | C2 | C3 | C4 | 178.1° | 179.7° |
| B1 | C2 | C7 | C6 | 178.4° | 179.7° |
| B1 | C2 | C7 | C8 | 6.8° | 0.3° |
| C2 | B1 | O14 | O15 | 120.1° | 120.0° |
| C2 | B1 | O14 | H1 | 119.4° | 120.0° |
| C2 | B1 | O15 | H1 | 120.3° | 120.0° |
| B1 | C2 | C3 | H3 | 1.9° | 0.3° |
| C2 | B1 | O14 | H14 | 180.0° | 60.0° |
| C2 | B1 | O15 | H15 | 180.0° | 59.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C7 | C6 | 0.0° | 0.1° |
| C3 | C2 | C7 | C8 | 171.6° | 180.0° |
| C3 | C2 | B1 | O14 | 124.9° | 96.7° |
| C3 | C2 | B1 | O15 | 6.2° | 143.3° |
| C2 | C3 | C4 | H4 | 179.6° | 179.9° |
| C3 | C2 | B1 | H1 | 115.0° | 23.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C2 | C7 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 171.2° | 179.9° |
| C5 | C6 | C7 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C6 | C7 | C8 | C2 | 171.6° | 180.0° |
| C6 | C7 | C8 | C9 | 4.6° | 1.7° |
| C6 | C7 | C8 | O13 | 123.8° | 118.4° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | H8 | 120.2° | 121.6° |
| C7 | C8 | C9 | O13 | 129.5° | 120.0° |
| C7 | C8 | C9 | H8 | 115.6° | 120.0° |
| C7 | C8 | C9 | C10 | 176.4° | 174.5° |
| C7 | C8 | O13 | H8 | 115.2° | 120.0° |
| C8 | C7 | C6 | H6 | 8.8° | 0.1° |
| C7 | C8 | C9 | H9B | 63.9° | 65.5° |
| C7 | C8 | C9 | H9A | 56.8° | 54.5° |
| C7 | C8 | O13 | H13 | 180.0° | 60.0° |
| C8 | C9 | C10 | H9B | 119.6° | 120.0° |
| C8 | C9 | C10 | H9A | 119.7° | 120.0° |
| C8 | C9 | C10 | O11 | 42.1° | 180.0° |
| C8 | C9 | C10 | O12 | 135.5° | 0.1° |
| C9 | C8 | O13 | H8 | 114.1° | 120.0° |
| C9 | C8 | C7 | C2 | 167.0° | 178.3° |
| C8 | C9 | H9B | H9A | 121.1° | 120.0° |
| C9 | C8 | O13 | H13 | 49.3° | 60.0° |
| C9 | C10 | O11 | O12 | 177.4° | 179.9° |
| C10 | C9 | C8 | O13 | 54.0° | 65.5° |
| C10 | C9 | C8 | H8 | 60.9° | 54.5° |
| C10 | C9 | H9B | H9A | 121.1° | 120.0° |
| C9 | C10 | O11 | H2 | 177.4° | 180.0° |
| O11 | C10 | C9 | H9B | 77.5° | 60.0° |
| O11 | C10 | C9 | H9A | 161.8° | 60.0° |
| O12 | C10 | C9 | H9B | 104.9° | 120.0° |
| O12 | C10 | C9 | H9A | 15.8° | 119.9° |
| O12 | C10 | O11 | H2 | 0.0° | 0.1° |
| O13 | C8 | C7 | C2 | 64.6° | 61.7° |
| O13 | C8 | C9 | H9B | 65.6° | 54.5° |
| O13 | C8 | C9 | H9A | 173.7° | 174.5° |
| O14 | B1 | O15 | H1 | 120.4° | 120.0° |
| O14 | B1 | C2 | C7 | 53.5° | 83.6° |
| O14 | B1 | O15 | H15 | 60.7° | 179.1° |
| O15 | B1 | C2 | C7 | 172.1° | 36.4° |
| O15 | B1 | O14 | H14 | 59.9° | 180.0° |
| C7 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C7 | C6 | H6 | 179.9° | 179.9° |
| C2 | C7 | C8 | H8 | 51.3° | 58.3° |
| C7 | C2 | B1 | H1 | 66.7° | 156.4° |
| H3 | C3 | C4 | H4 | 0.4° | 0.1° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H8 | C8 | C9 | H9B | 179.5° | 174.5° |
| H8 | C8 | C9 | H9A | 58.8° | 65.5° |
| H8 | C8 | O13 | H13 | 64.9° | 180.0° |
| H14 | O14 | B1 | H1 | 60.7° | 60.0° |
| H15 | O15 | B1 | H1 | 59.7° | 60.9° |
