HX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.21Å | 1.26Å | |
| C11 | O13 | sing | 1.35Å | 1.26Å | |
| C11 | C08 | sing | 1.48Å | 1.53Å | |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| O13 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | O13 | 120.2° | 120.0° |
| O12 | C11 | C08 | 119.7° | 120.0° |
| O13 | C11 | C08 | 120.1° | 120.0° |
| C11 | O13 | H14 | 109.5° | 117.0° |
| C11 | C08 | C09 | 119.7° | 120.1° |
| C11 | C08 | C07 | 120.3° | 120.1° |
| C10 | C09 | C08 | 119.9° | 119.9° |
| C09 | C10 | C05 | 120.4° | 120.1° |
| C10 | C09 | H12 | 120.0° | 120.1° |
| C09 | C10 | H13 | 119.8° | 120.0° |
| C09 | C08 | C07 | 119.9° | 119.7° |
| C08 | C09 | H12 | 120.0° | 120.0° |
| C10 | C05 | C06 | 119.7° | 120.4° |
| C10 | C05 | C04 | 119.4° | 119.8° |
| C05 | C10 | H13 | 119.8° | 119.9° |
| C08 | C07 | C06 | 120.1° | 119.8° |
| C08 | C07 | H11 | 119.9° | 120.1° |
| C06 | C05 | C04 | 120.9° | 119.8° |
| C05 | C06 | C07 | 119.9° | 120.1° |
| C05 | C06 | H10 | 120.1° | 120.0° |
| C05 | C04 | C03 | 111.0° | 109.5° |
| C05 | C04 | H8 | 109.1° | 109.4° |
| C05 | C04 | H9 | 109.1° | 109.4° |
| C07 | C06 | H10 | 120.0° | 119.9° |
| C06 | C07 | H11 | 119.9° | 120.1° |
| C04 | C03 | C02 | 112.2° | 109.5° |
| C04 | C03 | H6 | 108.8° | 109.4° |
| C04 | C03 | H7 | 108.8° | 109.5° |
| C03 | C04 | H8 | 109.1° | 109.5° |
| C03 | C04 | H9 | 109.1° | 109.5° |
| C03 | C02 | C01 | 113.0° | 109.5° |
| C03 | C02 | H4 | 108.6° | 109.4° |
| C03 | C02 | H5 | 108.6° | 109.5° |
| C02 | C03 | H6 | 108.8° | 109.5° |
| C02 | C03 | H7 | 108.8° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C01 | C02 | H4 | 108.6° | 109.5° |
| C01 | C02 | H5 | 108.6° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | O13 | C08 | 178.9° | 180.0° |
| O12 | C11 | C08 | C09 | 18.5° | 180.0° |
| O12 | C11 | C08 | C07 | 160.8° | 0.0° |
| O12 | C11 | O13 | H14 | 0.0° | 0.1° |
| O13 | C11 | C08 | C09 | 162.6° | 0.0° |
| O13 | C11 | C08 | C07 | 18.1° | 180.0° |
| C11 | C08 | C09 | C10 | 179.4° | 179.8° |
| C11 | C08 | C09 | C07 | 179.3° | 180.0° |
| C11 | C08 | C07 | C06 | 179.5° | 180.0° |
| C11 | C08 | C07 | H11 | 0.5° | 0.0° |
| C11 | C08 | C09 | H12 | 0.6° | 0.2° |
| C08 | C11 | O13 | H14 | 178.9° | 180.0° |
| C10 | C09 | C08 | H12 | 180.0° | 179.5° |
| C09 | C10 | C05 | H13 | 180.0° | 179.5° |
| C10 | C09 | C08 | C07 | 0.1° | 0.2° |
| C09 | C10 | C05 | C06 | 0.5° | 0.5° |
| C09 | C10 | C05 | C04 | 179.9° | 179.7° |
| C08 | C09 | C10 | C05 | 0.3° | 0.5° |
| C09 | C08 | C07 | C06 | 0.2° | 0.1° |
| C09 | C08 | C07 | H11 | 179.8° | 180.0° |
| C08 | C09 | C10 | H13 | 179.7° | 180.0° |
| C10 | C05 | C06 | C04 | 179.4° | 179.8° |
| C10 | C05 | C06 | C07 | 0.4° | 0.2° |
| C10 | C05 | C04 | C03 | 74.1° | 90.3° |
| C10 | C05 | C04 | H8 | 46.2° | 149.7° |
| C10 | C05 | C04 | H9 | 165.7° | 29.7° |
| C10 | C05 | C06 | H10 | 179.5° | 179.8° |
| C05 | C10 | C09 | H12 | 179.7° | 180.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.1° |
| C08 | C07 | C06 | H11 | 180.0° | 179.9° |
| C08 | C07 | C06 | H10 | 179.9° | 180.0° |
| C07 | C08 | C09 | H12 | 179.9° | 179.8° |
| C05 | C06 | C07 | H10 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 105.3° | 89.9° |
| C06 | C05 | C04 | H8 | 134.5° | 30.1° |
| C06 | C05 | C04 | H9 | 14.9° | 150.1° |
| C05 | C06 | C07 | H11 | 179.9° | 180.0° |
| C06 | C05 | C10 | H13 | 179.5° | 179.9° |
| C04 | C05 | C06 | C07 | 179.8° | 180.0° |
| C05 | C04 | C03 | H8 | 120.2° | 120.0° |
| C05 | C04 | C03 | H9 | 120.2° | 119.9° |
| C05 | C04 | C03 | C02 | 80.3° | 180.0° |
| C05 | C04 | C03 | H6 | 40.1° | 60.0° |
| C05 | C04 | C03 | H7 | 159.3° | 60.0° |
| C05 | C04 | H8 | H9 | 119.3° | 119.9° |
| C04 | C05 | C06 | H10 | 0.2° | 0.0° |
| C04 | C05 | C10 | H13 | 0.1° | 0.3° |
| C04 | C03 | C02 | H6 | 120.4° | 119.9° |
| C04 | C03 | C02 | H7 | 120.4° | 120.0° |
| C04 | C03 | C02 | C01 | 164.1° | 180.0° |
| C04 | C03 | C02 | H4 | 75.4° | 60.0° |
| C04 | C03 | C02 | H5 | 43.6° | 60.0° |
| C04 | C03 | H6 | H7 | 118.7° | 120.0° |
| C03 | C04 | H8 | H9 | 119.3° | 120.1° |
| C03 | C02 | C01 | H4 | 120.5° | 119.9° |
| C03 | C02 | C01 | H5 | 120.5° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C03 | C02 | H4 | H5 | 118.4° | 120.0° |
| C02 | C03 | H6 | H7 | 118.8° | 120.1° |
| C02 | C03 | C04 | H8 | 159.4° | 60.0° |
| C02 | C03 | C04 | H9 | 39.9° | 60.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 118.4° | 120.1° |
| C01 | C02 | C03 | H6 | 43.7° | 60.1° |
| C01 | C02 | C03 | H7 | 75.5° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | C02 | H4 | 59.5° | 60.0° |
| H1 | C01 | C02 | H5 | 59.5° | 60.0° |
| H2 | C01 | C02 | H4 | 179.5° | 60.0° |
| H2 | C01 | C02 | H5 | 60.5° | 180.0° |
| H3 | C01 | C02 | H4 | 60.5° | 180.0° |
| H3 | C01 | C02 | H5 | 179.5° | 60.0° |
| H4 | C02 | C03 | H6 | 164.2° | 179.9° |
| H4 | C02 | C03 | H7 | 45.0° | 60.0° |
| H5 | C02 | C03 | H6 | 76.8° | 60.0° |
| H5 | C02 | C03 | H7 | 164.0° | 180.0° |
| H6 | C03 | C04 | H8 | 80.1° | 180.0° |
| H6 | C03 | C04 | H9 | 160.3° | 59.9° |
| H7 | C03 | C04 | H8 | 39.0° | 60.0° |
| H7 | C03 | C04 | H9 | 80.5° | 179.9° |
| H10 | C06 | C07 | H11 | 0.1° | 0.0° |
| H12 | C09 | C10 | H13 | 0.3° | 0.5° |
