09X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAG | sing | 1.51Å | 1.50Å | |
| OAK | CAG | doub | 1.21Å | 1.23Å | |
| CAG | NAF | sing | 1.35Å | 1.30Å | |
| NAF | C1 | sing | 1.47Å | 1.41Å | |
| C1 | O4 | sing | 1.44Å | 1.44Å | |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| O4 | C4 | sing | 1.44Å | 1.41Å | |
| C2 | C3 | sing | 1.55Å | 1.51Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.54Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| CAH | BR | sing | 1.97Å | 1.07Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.09Å | 1.10Å | |
| NAF | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAG | OAK | 128.4° | 120.0° |
| CAH | CAG | NAF | 106.1° | 120.0° |
| CAG | CAH | BR | 109.5° | 109.5° |
| CAG | CAH | H7 | 109.5° | 109.5° |
| CAG | CAH | H8 | 109.5° | 109.5° |
| OAK | CAG | NAF | 125.4° | 120.0° |
| CAG | NAF | C1 | 123.0° | 120.0° |
| CAG | NAF | H9 | 118.5° | 120.0° |
| NAF | C1 | O4 | 108.5° | 110.4° |
| NAF | C1 | C2 | 105.2° | 110.4° |
| C1 | NAF | H9 | 118.5° | 120.0° |
| NAF | C1 | H10 | 112.1° | 110.3° |
| O4 | C1 | C2 | 108.8° | 104.8° |
| C1 | O4 | C4 | 106.8° | 105.3° |
| O4 | C1 | H10 | 111.6° | 110.4° |
| C1 | C2 | O2 | 114.8° | 110.7° |
| C1 | C2 | C3 | 95.2° | 104.1° |
| C1 | C2 | H1 | 108.4° | 110.5° |
| C2 | C1 | H10 | 110.4° | 110.5° |
| O2 | C2 | C3 | 119.2° | 110.5° |
| O2 | C2 | H1 | 109.5° | 110.4° |
| C2 | O2 | H13 | 109.5° | 114.0° |
| O4 | C4 | C3 | 104.7° | 104.8° |
| O4 | C4 | C5 | 106.7° | 110.4° |
| O4 | C4 | H3 | 110.7° | 110.5° |
| C2 | C3 | C4 | 102.5° | 104.0° |
| C2 | C3 | O3 | 110.4° | 110.5° |
| C3 | C2 | H1 | 108.6° | 110.5° |
| C2 | C3 | H2 | 109.3° | 110.5° |
| O5 | C5 | C4 | 108.8° | 109.4° |
| O5 | C5 | H4 | 109.6° | 109.4° |
| O5 | C5 | H5 | 109.6° | 109.5° |
| C5 | O5 | H11 | 109.5° | 114.0° |
| C4 | C3 | O3 | 114.7° | 110.5° |
| C3 | C4 | C5 | 116.8° | 110.3° |
| C4 | C3 | H2 | 108.8° | 110.6° |
| C3 | C4 | H3 | 108.8° | 110.4° |
| O3 | C3 | H2 | 110.8° | 110.5° |
| C3 | O3 | H12 | 109.5° | 114.0° |
| C5 | C4 | H3 | 109.1° | 110.4° |
| C4 | C5 | H4 | 109.6° | 109.5° |
| C4 | C5 | H5 | 109.6° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| BR | CAH | H7 | 109.5° | 109.5° |
| BR | CAH | H8 | 109.5° | 109.5° |
| H7 | CAH | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAG | OAK | NAF | 179.1° | 180.0° |
| CAH | CAG | NAF | C1 | 177.3° | 180.0° |
| CAG | CAH | BR | H7 | 120.0° | 120.0° |
| CAG | CAH | BR | H8 | 120.0° | 120.0° |
| CAG | CAH | H7 | H8 | 120.0° | 120.0° |
| CAH | CAG | NAF | H9 | 2.7° | 0.0° |
| OAK | CAG | NAF | C1 | 2.0° | 0.0° |
| OAK | CAG | CAH | BR | 0.7° | 0.0° |
| OAK | CAG | CAH | H7 | 120.7° | 120.0° |
| OAK | CAG | CAH | H8 | 119.3° | 120.0° |
| OAK | CAG | NAF | H9 | 178.0° | 180.0° |
| CAG | NAF | C1 | H9 | 180.0° | 179.9° |
| CAG | NAF | C1 | O4 | 81.3° | 96.4° |
| CAG | NAF | C1 | C2 | 162.4° | 148.2° |
| NAF | CAG | CAH | BR | 180.0° | 180.0° |
| NAF | CAG | CAH | H7 | 60.0° | 60.0° |
| NAF | CAG | CAH | H8 | 60.0° | 60.0° |
| CAG | NAF | C1 | H10 | 42.4° | 25.8° |
| NAF | C1 | O4 | C2 | 113.9° | 118.8° |
| NAF | C1 | O4 | H10 | 124.0° | 122.2° |
| NAF | C1 | C2 | H10 | 121.1° | 122.3° |
| NAF | C1 | C2 | O2 | 77.6° | 146.4° |
| NAF | C1 | O4 | C4 | 133.9° | 78.3° |
| NAF | C1 | C2 | C3 | 156.8° | 94.9° |
| NAF | C1 | C2 | H1 | 45.2° | 23.8° |
| O4 | C1 | C2 | H10 | 122.8° | 118.9° |
| O4 | C1 | C2 | O2 | 166.3° | 94.7° |
| O4 | C1 | C2 | C3 | 40.7° | 24.0° |
| C1 | O4 | C4 | C3 | 9.9° | 40.5° |
| C1 | O4 | C4 | C5 | 134.3° | 159.3° |
| O4 | C1 | C2 | H1 | 70.9° | 142.6° |
| C1 | O4 | C4 | H3 | 107.1° | 78.4° |
| O4 | C1 | NAF | H9 | 98.6° | 83.5° |
| C1 | C2 | O2 | C3 | 111.9° | 114.7° |
| C1 | C2 | O2 | H1 | 122.2° | 122.7° |
| C2 | C1 | O4 | C4 | 20.0° | 40.5° |
| C1 | C2 | C3 | H1 | 111.5° | 118.7° |
| C1 | C2 | C3 | C4 | 44.2° | 0.0° |
| C1 | C2 | C3 | O3 | 166.8° | 118.7° |
| C1 | C2 | C3 | H2 | 71.1° | 118.7° |
| C2 | C1 | NAF | H9 | 17.6° | 31.9° |
| C1 | C2 | O2 | H13 | 180.0° | 65.3° |
| O2 | C2 | C3 | H1 | 126.3° | 122.5° |
| O2 | C2 | C3 | C4 | 166.5° | 118.8° |
| O2 | C2 | C3 | O3 | 70.9° | 122.5° |
| O2 | C2 | C3 | H2 | 51.1° | 0.1° |
| O2 | C2 | C1 | H10 | 43.4° | 24.2° |
| O4 | C4 | C3 | C2 | 36.2° | 24.0° |
| O4 | C4 | C5 | O5 | 62.6° | 69.6° |
| O4 | C4 | C3 | C5 | 117.7° | 118.8° |
| O4 | C4 | C3 | H3 | 118.3° | 118.9° |
| O4 | C4 | C3 | O3 | 155.8° | 142.6° |
| O4 | C4 | C5 | H3 | 119.6° | 122.4° |
| O4 | C4 | C3 | H2 | 79.5° | 94.7° |
| O4 | C4 | C5 | H4 | 57.3° | 50.3° |
| O4 | C4 | C5 | H5 | 177.6° | 170.4° |
| C4 | O4 | C1 | H10 | 102.1° | 159.5° |
| C2 | C3 | C4 | O3 | 119.6° | 118.6° |
| C2 | C3 | C4 | H2 | 115.7° | 118.7° |
| C2 | C3 | O3 | H2 | 121.2° | 122.7° |
| C2 | C3 | C4 | C5 | 153.9° | 142.8° |
| C2 | C3 | C4 | H3 | 82.1° | 95.0° |
| C3 | C2 | C1 | H10 | 82.2° | 142.9° |
| C2 | C3 | O3 | H12 | 180.0° | 61.5° |
| C3 | C2 | O2 | H13 | 68.1° | 180.0° |
| O5 | C5 | C4 | C3 | 54.0° | 175.0° |
| O5 | C5 | C4 | H4 | 119.9° | 120.0° |
| O5 | C5 | C4 | H5 | 119.9° | 120.0° |
| O5 | C5 | C4 | H3 | 177.8° | 52.7° |
| O5 | C5 | H4 | H5 | 120.3° | 120.0° |
| C4 | C3 | O3 | H2 | 123.6° | 122.7° |
| C3 | C4 | C5 | H3 | 123.8° | 122.3° |
| C4 | C3 | C2 | H1 | 67.2° | 118.6° |
| C3 | C4 | C5 | H4 | 173.8° | 65.0° |
| C3 | C4 | C5 | H5 | 65.9° | 55.0° |
| C4 | C3 | O3 | H12 | 64.9° | 176.1° |
| O3 | C3 | C4 | C5 | 86.5° | 98.6° |
| O3 | C3 | C2 | H1 | 55.4° | 0.0° |
| O3 | C3 | C4 | H3 | 37.5° | 23.7° |
| C5 | C4 | C3 | H2 | 38.2° | 24.1° |
| C4 | C5 | H4 | H5 | 120.3° | 120.1° |
| C4 | C5 | O5 | H11 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 177.4° | 122.7° |
| H1 | C2 | C1 | H10 | 166.3° | 98.5° |
| H1 | C2 | O2 | H13 | 57.8° | 57.4° |
| H2 | C3 | C4 | H3 | 162.2° | 146.4° |
| H2 | C3 | O3 | H12 | 58.8° | 61.2° |
| H3 | C4 | C5 | H4 | 62.3° | 172.7° |
| H3 | C4 | C5 | H5 | 57.9° | 67.3° |
| H4 | C5 | O5 | H11 | 60.1° | 60.0° |
| H5 | C5 | O5 | H11 | 60.1° | 60.0° |
| BR | CAH | H7 | H8 | 120.0° | 120.0° |
| H9 | NAF | C1 | H10 | 137.6° | 154.2° |
