Obsolete: 6JZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C3 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O4 | sing | 1.43Å | 1.43Å | |
| O4 | C9 | sing | 1.43Å | 1.44Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | O5 | sing | 1.43Å | 1.46Å | |
| O5 | C11 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 112.2° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.4° |
| C1 | C2 | H2A | 108.8° | 109.5° |
| C2 | O1 | C3 | 112.2° | 114.0° |
| O1 | C2 | H2 | 108.8° | 109.5° |
| O1 | C2 | H2A | 108.8° | 109.5° |
| O1 | C3 | C4 | 111.3° | 109.5° |
| O1 | C3 | H3 | 109.0° | 109.5° |
| O1 | C3 | H3A | 109.0° | 109.5° |
| C3 | C4 | O2 | 109.2° | 109.5° |
| C4 | C3 | H3 | 109.0° | 109.5° |
| C4 | C3 | H3A | 109.0° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.4° |
| C4 | O2 | C5 | 114.1° | 114.0° |
| O2 | C4 | H4 | 109.6° | 109.5° |
| O2 | C4 | H4A | 109.5° | 109.5° |
| O2 | C5 | C6 | 110.0° | 109.5° |
| O2 | C5 | H5 | 109.4° | 109.4° |
| O2 | C5 | H5A | 109.3° | 109.5° |
| C5 | C6 | O3 | 113.0° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C6 | C5 | H5A | 109.4° | 109.5° |
| C5 | C6 | H6 | 108.6° | 109.4° |
| C5 | C6 | H6A | 108.6° | 109.4° |
| C6 | O3 | C7 | 112.2° | 114.0° |
| O3 | C6 | H6 | 108.6° | 109.5° |
| O3 | C6 | H6A | 108.6° | 109.5° |
| O3 | C7 | C8 | 110.4° | 109.5° |
| O3 | C7 | H7 | 109.2° | 109.5° |
| O3 | C7 | H7A | 109.2° | 109.5° |
| C7 | C8 | O4 | 112.2° | 109.5° |
| C8 | C7 | H7 | 109.2° | 109.4° |
| C8 | C7 | H7A | 109.2° | 109.5° |
| C7 | C8 | H8 | 108.8° | 109.5° |
| C7 | C8 | H8A | 108.8° | 109.5° |
| C8 | O4 | C9 | 110.8° | 114.0° |
| O4 | C8 | H8 | 108.8° | 109.5° |
| O4 | C8 | H8A | 108.8° | 109.4° |
| O4 | C9 | C10 | 112.1° | 109.5° |
| O4 | C9 | H9 | 108.8° | 109.5° |
| O4 | C9 | H9A | 108.8° | 109.4° |
| C9 | C10 | O5 | 117.2° | 109.5° |
| C10 | C9 | H9 | 108.8° | 109.5° |
| C10 | C9 | H9A | 108.8° | 109.5° |
| C9 | C10 | H10 | 107.5° | 109.5° |
| C9 | C10 | H10A | 107.5° | 109.5° |
| C10 | O5 | C11 | 117.6° | 114.0° |
| O5 | C10 | H10 | 107.5° | 109.5° |
| O5 | C10 | H10A | 107.5° | 109.5° |
| O5 | C11 | C12 | 112.2° | 109.5° |
| O5 | C11 | H11 | 108.8° | 109.5° |
| O5 | C11 | H11A | 108.8° | 109.4° |
| C12 | C11 | H11 | 108.8° | 109.5° |
| C12 | C11 | H11A | 108.8° | 109.4° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H12A | 109.4° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.5° | 109.4° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.4° | 109.4° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | H2 | 120.4° | 120.0° |
| C1 | C2 | O1 | H2A | 120.4° | 120.0° |
| C1 | C2 | O1 | C3 | 168.3° | 180.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 118.8° | 120.0° |
| C2 | O1 | C3 | C4 | 169.8° | 180.0° |
| O1 | C2 | C1 | H1 | 180.0° | 60.0° |
| O1 | C2 | C1 | H1A | 60.0° | 180.0° |
| O1 | C2 | C1 | H1B | 60.0° | 60.0° |
| O1 | C2 | H2 | H2A | 118.8° | 120.0° |
| C2 | O1 | C3 | H3 | 49.5° | 60.0° |
| C2 | O1 | C3 | H3A | 69.9° | 59.9° |
| O1 | C3 | C4 | H3 | 120.3° | 120.0° |
| O1 | C3 | C4 | H3A | 120.3° | 120.0° |
| O1 | C3 | C4 | O2 | 112.7° | 65.0° |
| C3 | O1 | C2 | H2 | 47.9° | 60.0° |
| C3 | O1 | C2 | H2A | 71.4° | 60.0° |
| O1 | C3 | H3 | H3A | 119.2° | 120.0° |
| O1 | C3 | C4 | H4 | 127.3° | 175.0° |
| O1 | C3 | C4 | H4A | 7.3° | 55.0° |
| C3 | C4 | O2 | H4 | 120.0° | 120.0° |
| C3 | C4 | O2 | H4A | 119.9° | 120.0° |
| C3 | C4 | O2 | C5 | 169.2° | 180.0° |
| C4 | C3 | H3 | H3A | 119.2° | 120.0° |
| C3 | C4 | H4 | H4A | 120.1° | 119.9° |
| C4 | O2 | C5 | C6 | 91.3° | 180.0° |
| O2 | C4 | C3 | H3 | 7.6° | 55.0° |
| O2 | C4 | C3 | H3A | 127.0° | 175.0° |
| O2 | C4 | H4 | H4A | 120.1° | 120.1° |
| C4 | O2 | C5 | H5 | 148.6° | 60.0° |
| C4 | O2 | C5 | H5A | 28.8° | 60.0° |
| O2 | C5 | C6 | H5 | 120.1° | 120.0° |
| O2 | C5 | C6 | H5A | 120.1° | 120.0° |
| O2 | C5 | C6 | O3 | 154.8° | 65.0° |
| C5 | O2 | C4 | H4 | 70.8° | 60.0° |
| C5 | O2 | C4 | H4A | 49.3° | 60.0° |
| O2 | C5 | H5 | H5A | 119.8° | 120.0° |
| O2 | C5 | C6 | H6 | 34.3° | 175.0° |
| O2 | C5 | C6 | H6A | 84.6° | 55.1° |
| C5 | C6 | O3 | H6 | 120.5° | 120.0° |
| C5 | C6 | O3 | H6A | 120.5° | 120.0° |
| C5 | C6 | O3 | C7 | 178.2° | 180.0° |
| C6 | C5 | H5 | H5A | 119.8° | 120.0° |
| C5 | C6 | H6 | H6A | 118.4° | 119.9° |
| C6 | O3 | C7 | C8 | 143.7° | 180.0° |
| O3 | C6 | C5 | H5 | 85.1° | 55.0° |
| O3 | C6 | C5 | H5A | 34.8° | 175.0° |
| O3 | C6 | H6 | H6A | 118.4° | 120.0° |
| C6 | O3 | C7 | H7 | 23.6° | 60.0° |
| C6 | O3 | C7 | H7A | 96.2° | 60.0° |
| O3 | C7 | C8 | H7 | 120.1° | 120.0° |
| O3 | C7 | C8 | H7A | 120.1° | 120.0° |
| O3 | C7 | C8 | O4 | 0.3° | 65.0° |
| C7 | O3 | C6 | H6 | 61.2° | 60.0° |
| C7 | O3 | C6 | H6A | 57.7° | 60.0° |
| O3 | C7 | H7 | H7A | 119.6° | 120.0° |
| O3 | C7 | C8 | H8 | 120.0° | 175.0° |
| O3 | C7 | C8 | H8A | 120.8° | 54.9° |
| C7 | C8 | O4 | H8 | 120.4° | 120.0° |
| C7 | C8 | O4 | H8A | 120.4° | 119.9° |
| C7 | C8 | O4 | C9 | 144.6° | 180.0° |
| C8 | C7 | H7 | H7A | 119.6° | 120.0° |
| C7 | C8 | H8 | H8A | 118.7° | 120.0° |
| C8 | O4 | C9 | C10 | 162.3° | 180.0° |
| O4 | C8 | C7 | H7 | 120.5° | 55.0° |
| O4 | C8 | C7 | H7A | 119.8° | 175.0° |
| O4 | C8 | H8 | H8A | 118.8° | 120.0° |
| C8 | O4 | C9 | H9 | 77.3° | 60.0° |
| C8 | O4 | C9 | H9A | 41.9° | 60.0° |
| O4 | C9 | C10 | H9 | 120.4° | 120.0° |
| O4 | C9 | C10 | H9A | 120.4° | 120.0° |
| O4 | C9 | C10 | O5 | 130.4° | 65.0° |
| C9 | O4 | C8 | H8 | 24.2° | 60.0° |
| C9 | O4 | C8 | H8A | 95.0° | 60.1° |
| O4 | C9 | H9 | H9A | 118.8° | 120.0° |
| O4 | C9 | C10 | H10 | 108.5° | 175.0° |
| O4 | C9 | C10 | H10A | 9.3° | 55.0° |
| C9 | C10 | O5 | H10 | 121.1° | 120.0° |
| C9 | C10 | O5 | H10A | 121.1° | 120.0° |
| C9 | C10 | O5 | C11 | 8.2° | 180.0° |
| C10 | C9 | H9 | H9A | 118.8° | 120.0° |
| C9 | C10 | H10 | H10A | 116.5° | 120.0° |
| C10 | O5 | C11 | C12 | 176.0° | 180.0° |
| O5 | C10 | C9 | H9 | 10.0° | 55.0° |
| O5 | C10 | C9 | H9A | 109.2° | 175.0° |
| O5 | C10 | H10 | H10A | 116.5° | 120.0° |
| C10 | O5 | C11 | H11 | 55.5° | 60.0° |
| C10 | O5 | C11 | H11A | 63.6° | 60.0° |
| O5 | C11 | C12 | H11 | 120.4° | 120.0° |
| O5 | C11 | C12 | H11A | 120.4° | 120.0° |
| C11 | O5 | C10 | H10 | 112.9° | 60.0° |
| C11 | O5 | C10 | H10A | 129.3° | 60.0° |
| O5 | C11 | H11 | H11A | 118.8° | 120.0° |
| O5 | C11 | C12 | H12 | 180.0° | 60.0° |
| O5 | C11 | C12 | H12A | 60.0° | 179.9° |
| O5 | C11 | C12 | H12B | 60.0° | 59.9° |
| C12 | C11 | H11 | H11A | 118.8° | 120.0° |
| C11 | C12 | H12 | H12A | 120.0° | 120.1° |
| C11 | C12 | H12 | H12B | 120.0° | 119.9° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 59.6° | 180.0° |
| H1 | C1 | C2 | H2A | 59.6° | 60.0° |
| H1A | C1 | C2 | H2 | 60.4° | 60.0° |
| H1A | C1 | C2 | H2A | 179.6° | 60.0° |
| H1B | C1 | C2 | H2 | 179.6° | 60.0° |
| H1B | C1 | C2 | H2A | 60.4° | 180.0° |
| H3 | C3 | C4 | H4 | 112.4° | 65.0° |
| H3 | C3 | C4 | H4A | 127.5° | 175.0° |
| H3A | C3 | C4 | H4 | 7.1° | 55.0° |
| H3A | C3 | C4 | H4A | 113.0° | 65.0° |
| H5 | C5 | C6 | H6 | 154.4° | 65.1° |
| H5 | C5 | C6 | H6A | 35.5° | 175.0° |
| H5A | C5 | C6 | H6 | 85.8° | 54.9° |
| H5A | C5 | C6 | H6A | 155.3° | 65.0° |
| H7 | C7 | C8 | H8 | 0.1° | 65.0° |
| H7 | C7 | C8 | H8A | 119.1° | 174.9° |
| H7A | C7 | C8 | H8 | 119.8° | 55.0° |
| H7A | C7 | C8 | H8A | 0.7° | 65.1° |
| H9 | C9 | C10 | H10 | 131.1° | 65.0° |
| H9 | C9 | C10 | H10A | 111.1° | 175.0° |
| H9A | C9 | C10 | H10 | 11.9° | 55.0° |
| H9A | C9 | C10 | H10A | 129.7° | 65.0° |
| H11 | C11 | C12 | H12 | 59.6° | 60.0° |
| H11 | C11 | C12 | H12A | 179.6° | 60.0° |
| H11 | C11 | C12 | H12B | 60.4° | 180.0° |
| H11A | C11 | C12 | H12 | 59.6° | 180.0° |
| H11A | C11 | C12 | H12A | 60.4° | 60.0° |
| H11A | C11 | C12 | H12B | 179.6° | 60.0° |
| H12 | C12 | H12A | H12B | 120.0° | 119.9° |
