9GB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.64Å | |
| C6 | C7 | sing | 1.53Å | 1.59Å | |
| C5 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.31Å | 1.35Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| O1 | PA | sing | 1.61Å | 1.59Å | |
| O3A | PA | doub | 1.48Å | 1.48Å | |
| PA | O1A | sing | 1.61Å | 1.52Å | |
| PA | O2A | sing | 1.61Å | 1.50Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| O1A | H9 | sing | 0.97Å | 0.95Å | |
| O2A | H10 | sing | 0.97Å | 0.95Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 120.9° | 109.5° |
| C6 | C5 | C3 | 106.8° | 109.4° |
| C6 | C5 | H5 | 110.1° | 109.5° |
| C6 | C5 | H6 | 110.1° | 109.4° |
| C5 | C6 | H7 | 106.5° | 109.5° |
| C5 | C6 | H8 | 106.6° | 109.5° |
| C7 | C6 | H7 | 106.5° | 109.5° |
| C7 | C6 | H8 | 106.5° | 109.4° |
| C6 | C7 | H13 | 109.5° | 109.4° |
| C6 | C7 | H14 | 109.4° | 109.5° |
| C6 | C7 | H15 | 109.5° | 109.5° |
| C5 | C3 | C4 | 115.1° | 120.0° |
| C5 | C3 | C2 | 118.7° | 120.0° |
| C3 | C5 | H5 | 110.1° | 109.5° |
| C3 | C5 | H6 | 110.1° | 109.4° |
| C4 | C3 | C2 | 125.5° | 120.0° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C2 | C1 | 127.0° | 120.0° |
| C3 | C2 | H1 | 116.5° | 120.0° |
| C2 | C1 | O1 | 109.9° | 109.5° |
| C1 | C2 | H1 | 116.5° | 120.0° |
| C2 | C1 | H11 | 109.3° | 109.4° |
| C2 | C1 | H12 | 109.4° | 109.4° |
| C1 | O1 | PA | 124.7° | 123.0° |
| O1 | C1 | H11 | 109.3° | 109.5° |
| O1 | C1 | H12 | 109.4° | 109.5° |
| O1 | PA | O3A | 104.1° | 109.4° |
| O1 | PA | O1A | 106.9° | 109.5° |
| O1 | PA | O2A | 109.2° | 109.5° |
| O3A | PA | O1A | 113.2° | 109.5° |
| O3A | PA | O2A | 113.7° | 109.5° |
| O1A | PA | O2A | 109.2° | 109.5° |
| PA | O1A | H9 | 109.5° | 114.0° |
| PA | O2A | H10 | 109.5° | 114.0° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H2 | C4 | H4 | 109.4° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.4° |
| H13 | C7 | H15 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H7 | 121.6° | 120.1° |
| C5 | C6 | C7 | H8 | 121.6° | 120.0° |
| C6 | C5 | C3 | H5 | 119.6° | 120.0° |
| C6 | C5 | C3 | H6 | 119.6° | 119.9° |
| C6 | C5 | C3 | C4 | 58.9° | 85.0° |
| C6 | C5 | C3 | C2 | 112.8° | 95.1° |
| C6 | C5 | H5 | H6 | 121.2° | 120.0° |
| C5 | C6 | H7 | H8 | 114.9° | 120.1° |
| C5 | C6 | C7 | H13 | 180.0° | 60.0° |
| C5 | C6 | C7 | H14 | 60.0° | 180.0° |
| C5 | C6 | C7 | H15 | 60.0° | 60.0° |
| C7 | C6 | C5 | C3 | 20.7° | 180.0° |
| C7 | C6 | C5 | H5 | 140.3° | 60.0° |
| C7 | C6 | C5 | H6 | 98.9° | 60.0° |
| C7 | C6 | H7 | H8 | 114.8° | 119.9° |
| C6 | C7 | H13 | H14 | 120.0° | 119.9° |
| C6 | C7 | H13 | H15 | 120.0° | 120.0° |
| C6 | C7 | H14 | H15 | 120.0° | 120.0° |
| C5 | C3 | C4 | C2 | 171.1° | 179.9° |
| C5 | C3 | C2 | C1 | 178.2° | 180.0° |
| C5 | C3 | C2 | H1 | 1.8° | 0.2° |
| C5 | C3 | C4 | H2 | 180.0° | 90.1° |
| C5 | C3 | C4 | H3 | 60.0° | 150.0° |
| C5 | C3 | C4 | H4 | 60.0° | 29.9° |
| C3 | C5 | H5 | H6 | 121.2° | 120.0° |
| C3 | C5 | C6 | H7 | 142.3° | 60.0° |
| C3 | C5 | C6 | H8 | 100.9° | 60.0° |
| C4 | C3 | C2 | C1 | 11.0° | 0.1° |
| C4 | C3 | C2 | H1 | 169.0° | 179.7° |
| C3 | C4 | H2 | H3 | 120.0° | 119.9° |
| C3 | C4 | H2 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | H4 | 120.0° | 120.1° |
| C4 | C3 | C5 | H5 | 60.7° | 154.9° |
| C4 | C3 | C5 | H6 | 178.5° | 34.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C3 | C2 | C1 | O1 | 112.0° | 135.3° |
| C2 | C3 | C4 | H2 | 8.9° | 90.0° |
| C2 | C3 | C4 | H3 | 111.1° | 29.9° |
| C2 | C3 | C4 | H4 | 128.9° | 150.0° |
| C2 | C3 | C5 | H5 | 127.6° | 25.0° |
| C2 | C3 | C5 | H6 | 6.8° | 145.0° |
| C3 | C2 | C1 | H11 | 128.0° | 104.7° |
| C3 | C2 | C1 | H12 | 8.1° | 15.2° |
| C2 | C1 | O1 | H11 | 120.1° | 120.0° |
| C2 | C1 | O1 | H12 | 120.1° | 120.0° |
| C2 | C1 | O1 | PA | 166.2° | 180.0° |
| C2 | C1 | H11 | H12 | 119.8° | 120.0° |
| C1 | O1 | PA | O3A | 169.1° | 55.0° |
| C1 | O1 | PA | O1A | 70.8° | 175.0° |
| C1 | O1 | PA | O2A | 47.3° | 65.0° |
| O1 | C1 | C2 | H1 | 68.0° | 45.0° |
| O1 | C1 | H11 | H12 | 119.8° | 120.1° |
| O1 | PA | O3A | O1A | 115.7° | 120.0° |
| O1 | PA | O3A | O2A | 118.8° | 120.0° |
| O1 | PA | O1A | O2A | 118.1° | 120.0° |
| O1 | PA | O1A | H9 | 114.1° | 180.0° |
| O1 | PA | O2A | H10 | 115.9° | 60.0° |
| PA | O1 | C1 | H11 | 46.1° | 60.1° |
| PA | O1 | C1 | H12 | 73.7° | 60.0° |
| O3A | PA | O1A | O2A | 127.8° | 120.0° |
| O3A | PA | O1A | H9 | 0.0° | 60.0° |
| O3A | PA | O2A | H10 | 0.0° | 180.0° |
| O1A | PA | O2A | H10 | 127.6° | 60.0° |
| O2A | PA | O1A | H9 | 127.8° | 60.0° |
| H1 | C2 | C1 | H11 | 52.0° | 75.0° |
| H1 | C2 | C1 | H12 | 171.9° | 165.0° |
| H2 | C4 | H3 | H4 | 120.0° | 120.0° |
| H5 | C5 | C6 | H7 | 98.1° | 60.0° |
| H5 | C5 | C6 | H8 | 18.7° | 180.0° |
| H6 | C5 | C6 | H7 | 22.7° | 179.9° |
| H6 | C5 | C6 | H8 | 139.5° | 59.9° |
| H7 | C6 | C7 | H13 | 58.4° | 60.0° |
| H7 | C6 | C7 | H14 | 178.4° | 59.9° |
| H7 | C6 | C7 | H15 | 61.6° | 179.9° |
| H8 | C6 | C7 | H13 | 58.4° | 179.9° |
| H8 | C6 | C7 | H14 | 61.6° | 60.0° |
| H8 | C6 | C7 | H15 | 178.4° | 60.1° |
| H13 | C7 | H14 | H15 | 120.0° | 120.0° |
