XII
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C05 | doub | 1.21Å | 1.15Å | |
| C04 | C05 | sing | 1.51Å | 1.57Å | |
| C04 | C02 | sing | 1.53Å | 1.51Å | |
| C05 | O06 | sing | 1.34Å | 1.26Å | |
| C08 | C02 | sing | 1.53Å | 1.50Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| O02 | C09 | sing | 1.43Å | 1.40Å | |
| C02 | O01 | sing | 1.43Å | 1.50Å | |
| C02 | C03 | sing | 1.53Å | 1.59Å | |
| C09 | O10 | sing | 1.43Å | 1.41Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| O01 | H8 | sing | 0.97Å | 0.95Å | |
| O02 | H9 | sing | 0.97Å | 0.95Å | |
| O06 | H10 | sing | 0.97Å | 0.95Å | |
| O10 | H11 | sing | 0.97Å | 0.95Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C05 | C04 | 116.3° | 120.0° |
| O07 | C05 | O06 | 123.1° | 120.0° |
| C05 | C04 | C02 | 111.9° | 109.5° |
| C04 | C05 | O06 | 120.5° | 120.0° |
| C05 | C04 | H4 | 108.9° | 109.5° |
| C05 | C04 | H5 | 108.9° | 109.5° |
| C04 | C02 | C08 | 100.1° | 109.4° |
| C04 | C02 | O01 | 112.5° | 109.5° |
| C04 | C02 | C03 | 105.5° | 109.5° |
| C02 | C04 | H4 | 108.9° | 109.5° |
| C02 | C04 | H5 | 108.9° | 109.4° |
| C05 | O06 | H10 | 109.5° | 116.9° |
| C02 | C08 | C09 | 115.6° | 109.4° |
| C08 | C02 | O01 | 108.9° | 109.5° |
| C08 | C02 | C03 | 121.0° | 109.5° |
| C02 | C08 | H6 | 107.9° | 109.5° |
| C02 | C08 | H7 | 107.9° | 109.5° |
| C08 | C09 | O02 | 111.2° | 109.4° |
| C08 | C09 | O10 | 109.3° | 109.5° |
| C09 | C08 | H6 | 107.9° | 109.5° |
| C09 | C08 | H7 | 107.9° | 109.5° |
| C08 | C09 | H12 | 108.9° | 109.5° |
| O02 | C09 | O10 | 106.0° | 109.5° |
| C09 | O02 | H9 | 109.5° | 114.0° |
| O02 | C09 | H12 | 110.7° | 109.4° |
| O01 | C02 | C03 | 108.6° | 109.5° |
| C02 | O01 | H8 | 109.5° | 114.0° |
| C02 | C03 | H1 | 109.5° | 109.4° |
| C02 | C03 | H2 | 109.4° | 109.5° |
| C02 | C03 | H3 | 109.4° | 109.5° |
| C09 | O10 | H11 | 109.5° | 114.0° |
| O10 | C09 | H12 | 110.6° | 109.5° |
| H1 | C03 | H2 | 109.5° | 109.5° |
| H1 | C03 | H3 | 109.5° | 109.4° |
| H2 | C03 | H3 | 109.5° | 109.5° |
| H4 | C04 | H5 | 109.4° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C05 | C04 | O06 | 179.1° | 180.0° |
| O07 | C05 | C04 | C02 | 152.9° | 0.0° |
| O07 | C05 | C04 | H4 | 32.6° | 120.0° |
| O07 | C05 | C04 | H5 | 86.7° | 120.0° |
| O07 | C05 | O06 | H10 | 0.0° | 0.0° |
| C05 | C04 | C02 | H4 | 120.4° | 120.0° |
| C05 | C04 | C02 | H5 | 120.4° | 120.0° |
| C05 | C04 | C02 | C08 | 170.9° | 180.0° |
| C05 | C04 | C02 | O01 | 55.4° | 60.0° |
| C05 | C04 | C02 | C03 | 62.8° | 60.0° |
| C05 | C04 | H4 | H5 | 118.9° | 120.0° |
| C04 | C05 | O06 | H10 | 179.0° | 180.0° |
| C02 | C04 | C05 | O06 | 26.1° | 180.0° |
| C04 | C02 | C08 | O01 | 118.2° | 120.0° |
| C04 | C02 | C08 | C03 | 115.0° | 120.0° |
| C04 | C02 | C08 | C09 | 177.3° | 175.0° |
| C04 | C02 | O01 | C03 | 116.3° | 120.0° |
| C04 | C02 | C03 | H1 | 180.0° | 60.1° |
| C04 | C02 | C03 | H2 | 60.0° | 59.9° |
| C04 | C02 | C03 | H3 | 60.0° | 180.0° |
| C02 | C04 | H4 | H5 | 118.9° | 120.0° |
| C04 | C02 | C08 | H6 | 56.4° | 55.0° |
| C04 | C02 | C08 | H7 | 61.9° | 65.0° |
| C04 | C02 | O01 | H8 | 180.0° | 60.0° |
| O06 | C05 | C04 | H4 | 146.5° | 60.0° |
| O06 | C05 | C04 | H5 | 94.2° | 60.0° |
| C02 | C08 | C09 | H6 | 120.9° | 120.0° |
| C02 | C08 | C09 | H7 | 120.9° | 120.0° |
| C02 | C08 | C09 | O02 | 159.6° | 175.0° |
| C08 | C02 | O01 | C03 | 133.6° | 120.0° |
| C02 | C08 | C09 | O10 | 42.9° | 65.0° |
| C08 | C02 | C03 | H1 | 67.7° | 180.0° |
| C08 | C02 | C03 | H2 | 172.3° | 60.0° |
| C08 | C02 | C03 | H3 | 52.3° | 60.0° |
| C08 | C02 | C04 | H4 | 68.7° | 60.0° |
| C08 | C02 | C04 | H5 | 50.5° | 60.0° |
| C02 | C08 | H6 | H7 | 117.2° | 120.0° |
| C08 | C02 | O01 | H8 | 70.0° | 60.0° |
| C02 | C08 | C09 | H12 | 78.1° | 55.0° |
| C08 | C09 | O02 | O10 | 118.7° | 120.0° |
| C08 | C09 | O02 | H12 | 121.3° | 120.0° |
| C09 | C08 | C02 | O01 | 64.6° | 65.0° |
| C09 | C08 | C02 | C03 | 62.2° | 55.0° |
| C08 | C09 | O10 | H12 | 120.0° | 120.0° |
| C09 | C08 | H6 | H7 | 117.2° | 120.1° |
| C08 | C09 | O02 | H9 | 180.0° | 180.0° |
| C08 | C09 | O10 | H11 | 180.0° | 60.0° |
| O02 | C09 | O10 | H12 | 120.1° | 120.0° |
| O02 | C09 | C08 | H6 | 79.5° | 55.0° |
| O02 | C09 | C08 | H7 | 38.7° | 65.1° |
| O02 | C09 | O10 | H11 | 60.1° | 60.0° |
| O01 | C02 | C03 | H1 | 59.2° | 60.0° |
| O01 | C02 | C03 | H2 | 60.8° | 180.0° |
| O01 | C02 | C03 | H3 | 179.2° | 60.0° |
| O01 | C02 | C04 | H4 | 175.8° | 60.0° |
| O01 | C02 | C04 | H5 | 65.0° | 180.0° |
| O01 | C02 | C08 | H6 | 174.5° | 175.0° |
| O01 | C02 | C08 | H7 | 56.3° | 55.0° |
| C02 | C03 | H1 | H2 | 120.0° | 120.0° |
| C02 | C03 | H1 | H3 | 120.0° | 120.0° |
| C02 | C03 | H2 | H3 | 120.0° | 120.1° |
| C03 | C02 | C04 | H4 | 57.6° | 180.0° |
| C03 | C02 | C04 | H5 | 176.9° | 60.0° |
| C03 | C02 | C08 | H6 | 58.7° | 65.0° |
| C03 | C02 | C08 | H7 | 176.9° | 175.0° |
| C03 | C02 | O01 | H8 | 63.7° | 180.0° |
| O10 | C09 | C08 | H6 | 163.8° | 175.0° |
| O10 | C09 | C08 | H7 | 78.0° | 55.0° |
| O10 | C09 | O02 | H9 | 61.3° | 60.0° |
| H1 | C03 | H2 | H3 | 120.0° | 120.0° |
| H6 | C08 | C09 | H12 | 42.8° | 64.9° |
| H7 | C08 | C09 | H12 | 161.0° | 175.0° |
| H9 | O02 | C09 | H12 | 58.8° | 60.0° |
| H11 | O10 | C09 | H12 | 60.0° | 180.0° |
