M96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| O1 | C1 | sing | 1.43Å | 1.55Å | |
| C7 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | C1 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| O6 | H8 | sing | 0.97Å | 0.95Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | O6 | 113.5° | 109.4° |
| C6 | C5 | C7 | 106.1° | 109.5° |
| C6 | C5 | C4 | 114.5° | 109.4° |
| C6 | C5 | H5 | 107.9° | 109.5° |
| C5 | C6 | H6 | 108.5° | 109.5° |
| C5 | C6 | H7 | 108.5° | 109.4° |
| O6 | C6 | H6 | 108.5° | 109.5° |
| O6 | C6 | H7 | 108.4° | 109.5° |
| C6 | O6 | H8 | 109.5° | 114.0° |
| O1 | C1 | C7 | 114.0° | 109.5° |
| O1 | C1 | C2 | 119.9° | 109.5° |
| O1 | C1 | H1 | 106.2° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C5 | C7 | C1 | 111.1° | 109.5° |
| C7 | C5 | C4 | 111.9° | 109.4° |
| C5 | C7 | H3 | 109.1° | 109.5° |
| C5 | C7 | H4 | 109.1° | 109.4° |
| C7 | C5 | H5 | 108.2° | 109.5° |
| C7 | C1 | C2 | 103.1° | 109.5° |
| C7 | C1 | H1 | 106.5° | 109.5° |
| C1 | C7 | H3 | 109.1° | 109.5° |
| C1 | C7 | H4 | 109.1° | 109.5° |
| C5 | C4 | O4 | 108.2° | 109.5° |
| C5 | C4 | C3 | 109.4° | 109.5° |
| C4 | C5 | H5 | 108.0° | 109.4° |
| C5 | C4 | H9 | 110.2° | 109.5° |
| C1 | C2 | C3 | 109.9° | 109.5° |
| C1 | C2 | O2 | 114.5° | 109.5° |
| C2 | C1 | H1 | 106.3° | 109.5° |
| C1 | C2 | H13 | 108.2° | 109.5° |
| O4 | C4 | C3 | 107.1° | 109.5° |
| O4 | C4 | H9 | 111.5° | 109.4° |
| C4 | O4 | H10 | 109.5° | 114.0° |
| C4 | C3 | C2 | 110.9° | 109.5° |
| C4 | C3 | O3 | 106.9° | 109.5° |
| C3 | C4 | H9 | 110.3° | 109.4° |
| C4 | C3 | H11 | 108.4° | 109.4° |
| C3 | C2 | O2 | 106.3° | 109.5° |
| C2 | C3 | O3 | 113.0° | 109.5° |
| C2 | C3 | H11 | 108.3° | 109.5° |
| C3 | C2 | H13 | 108.3° | 109.5° |
| O2 | C2 | H13 | 109.4° | 109.5° |
| C2 | O2 | H14 | 109.5° | 114.0° |
| O3 | C3 | H11 | 109.3° | 109.5° |
| C3 | O3 | H12 | 109.5° | 113.9° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | O6 | H6 | 120.6° | 120.0° |
| C5 | C6 | O6 | H7 | 120.6° | 120.0° |
| C6 | C5 | C7 | C4 | 125.5° | 120.0° |
| C6 | C5 | C7 | H5 | 115.6° | 120.1° |
| C6 | C5 | C7 | C1 | 174.0° | 180.0° |
| C6 | C5 | C4 | H5 | 120.3° | 120.0° |
| C6 | C5 | C4 | O4 | 70.8° | 60.0° |
| C6 | C5 | C4 | C3 | 172.9° | 180.0° |
| C6 | C5 | C7 | H3 | 53.7° | 59.9° |
| C6 | C5 | C7 | H4 | 65.8° | 60.0° |
| C5 | C6 | H6 | H7 | 118.2° | 120.0° |
| C5 | C6 | O6 | H8 | 180.0° | 179.9° |
| C6 | C5 | C4 | H9 | 51.5° | 60.0° |
| O6 | C6 | C5 | C7 | 65.8° | 65.0° |
| O6 | C6 | C5 | C4 | 58.2° | 175.0° |
| O6 | C6 | C5 | H5 | 178.5° | 55.1° |
| O6 | C6 | H6 | H7 | 118.2° | 120.0° |
| O1 | C1 | C7 | C5 | 67.1° | 60.0° |
| O1 | C1 | C7 | C2 | 131.6° | 120.0° |
| O1 | C1 | C7 | H1 | 116.7° | 120.0° |
| O1 | C1 | C2 | H1 | 120.3° | 120.0° |
| O1 | C1 | C2 | C3 | 62.4° | 60.0° |
| O1 | C1 | C2 | O2 | 178.1° | 180.0° |
| O1 | C1 | C7 | H3 | 53.1° | 180.0° |
| O1 | C1 | C7 | H4 | 172.6° | 60.0° |
| O1 | C1 | C2 | H13 | 55.8° | 60.0° |
| C5 | C7 | C1 | H3 | 120.2° | 120.0° |
| C5 | C7 | C1 | H4 | 120.2° | 120.0° |
| C7 | C5 | C4 | H5 | 119.0° | 120.0° |
| C5 | C7 | C1 | C2 | 64.5° | 60.0° |
| C7 | C5 | C4 | O4 | 168.5° | 180.0° |
| C7 | C5 | C4 | C3 | 52.1° | 60.0° |
| C5 | C7 | C1 | H1 | 176.1° | 179.9° |
| C5 | C7 | H3 | H4 | 119.3° | 119.9° |
| C7 | C5 | C6 | H6 | 54.8° | 175.0° |
| C7 | C5 | C6 | H7 | 173.7° | 55.0° |
| C7 | C5 | C4 | H9 | 69.3° | 60.0° |
| C1 | C7 | C5 | C4 | 60.5° | 60.0° |
| C7 | C1 | C2 | H1 | 111.8° | 120.0° |
| C7 | C1 | C2 | C3 | 65.6° | 60.0° |
| C7 | C1 | C2 | O2 | 54.0° | 60.0° |
| C7 | C1 | O1 | H2 | 180.0° | 180.0° |
| C1 | C7 | H3 | H4 | 119.3° | 120.0° |
| C1 | C7 | C5 | H5 | 58.4° | 59.9° |
| C7 | C1 | C2 | H13 | 176.3° | 180.0° |
| C5 | C4 | O4 | C3 | 117.9° | 120.0° |
| C5 | C4 | O4 | H9 | 121.4° | 120.0° |
| C5 | C4 | C3 | H9 | 121.4° | 120.0° |
| C5 | C4 | C3 | C2 | 53.3° | 60.0° |
| C5 | C4 | C3 | O3 | 176.8° | 180.0° |
| C4 | C5 | C7 | H3 | 179.3° | 60.0° |
| C4 | C5 | C7 | H4 | 59.7° | 180.0° |
| C4 | C5 | C6 | H6 | 178.7° | 55.0° |
| C4 | C5 | C6 | H7 | 62.4° | 65.0° |
| C5 | C4 | O4 | H10 | 180.0° | 180.0° |
| C5 | C4 | C3 | H11 | 65.5° | 60.0° |
| C1 | C2 | C3 | C4 | 62.9° | 60.0° |
| C1 | C2 | C3 | O2 | 124.5° | 120.0° |
| C1 | C2 | C3 | H13 | 118.0° | 120.0° |
| C1 | C2 | O2 | H13 | 121.7° | 120.0° |
| C1 | C2 | C3 | O3 | 177.2° | 180.0° |
| C2 | C1 | O1 | H2 | 57.2° | 60.0° |
| C2 | C1 | C7 | H3 | 175.3° | 60.0° |
| C2 | C1 | C7 | H4 | 55.8° | 180.0° |
| C1 | C2 | C3 | H11 | 55.9° | 60.0° |
| C1 | C2 | O2 | H14 | 180.0° | 60.0° |
| O4 | C4 | C3 | H9 | 121.5° | 119.9° |
| O4 | C4 | C3 | C2 | 170.4° | 180.0° |
| O4 | C4 | C3 | O3 | 66.1° | 59.9° |
| O4 | C4 | C5 | H5 | 49.5° | 60.0° |
| O4 | C4 | C3 | H11 | 51.6° | 60.0° |
| C4 | C3 | C2 | O3 | 119.9° | 120.0° |
| C4 | C3 | C2 | H11 | 118.8° | 120.0° |
| C4 | C3 | C2 | O2 | 61.6° | 60.0° |
| C4 | C3 | O3 | H11 | 117.1° | 119.9° |
| C3 | C4 | C5 | H5 | 66.9° | 60.0° |
| C3 | C4 | O4 | H10 | 62.1° | 59.9° |
| C4 | C3 | O3 | H12 | 180.0° | 179.9° |
| C4 | C3 | C2 | H13 | 179.1° | 179.9° |
| C3 | C2 | O2 | H13 | 116.8° | 120.0° |
| C2 | C3 | O3 | H11 | 120.7° | 120.0° |
| C3 | C2 | C1 | H1 | 177.4° | 180.0° |
| C2 | C3 | C4 | H9 | 68.1° | 60.1° |
| C2 | C3 | O3 | H12 | 57.8° | 60.0° |
| C3 | C2 | O2 | H14 | 58.4° | 180.0° |
| O2 | C2 | C3 | O3 | 58.3° | 60.0° |
| O2 | C2 | C1 | H1 | 57.8° | 60.0° |
| O2 | C2 | C3 | H11 | 179.6° | 180.0° |
| O3 | C3 | C4 | H9 | 55.4° | 60.0° |
| O3 | C3 | C2 | H13 | 59.2° | 60.0° |
| H1 | C1 | O1 | H2 | 63.1° | 60.0° |
| H1 | C1 | C7 | H3 | 63.6° | 60.0° |
| H1 | C1 | C7 | H4 | 55.9° | 60.0° |
| H1 | C1 | C2 | H13 | 64.5° | 60.0° |
| H3 | C7 | C5 | H5 | 61.8° | 180.0° |
| H4 | C7 | C5 | H5 | 178.6° | 60.1° |
| H5 | C5 | C6 | H6 | 60.9° | 65.0° |
| H5 | C5 | C6 | H7 | 57.9° | 175.0° |
| H5 | C5 | C4 | H9 | 171.7° | 180.0° |
| H6 | C6 | O6 | H8 | 59.4° | 60.1° |
| H7 | C6 | O6 | H8 | 59.4° | 60.0° |
| H9 | C4 | O4 | H10 | 58.6° | 60.0° |
| H9 | C4 | C3 | H11 | 173.1° | 179.9° |
| H11 | C3 | O3 | H12 | 62.9° | 60.0° |
| H11 | C3 | C2 | H13 | 62.1° | 60.0° |
| H13 | C2 | O2 | H14 | 58.3° | 60.0° |
