TWB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C06 | doub | 1.22Å | 1.15Å | |
| O05 | C06 | sing | 1.34Å | 1.32Å | |
| O05 | C04 | sing | 1.35Å | 1.37Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C03 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C08 | sing | 1.41Å | 1.37Å | |
| C04 | C15 | sing | 1.41Å | 1.33Å | Aromatic |
| C02 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.37Å | |
| C15 | C09 | sing | 1.47Å | 1.44Å | |
| C15 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | P11 | sing | 1.82Å | 1.88Å | |
| O14 | P11 | doub | 1.48Å | 1.54Å | |
| O13 | P11 | sing | 1.61Å | 1.55Å | |
| P11 | O12 | sing | 1.61Å | 1.36Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | O05 | 117.9° | 119.1° |
| O07 | C06 | C08 | 122.4° | 119.2° |
| C06 | O05 | C04 | 119.3° | 121.5° |
| O05 | C06 | C08 | 119.8° | 121.7° |
| O05 | C04 | C03 | 116.2° | 120.7° |
| O05 | C04 | C15 | 123.4° | 119.9° |
| C01 | C02 | C03 | 118.7° | 119.7° |
| C01 | C02 | C17 | 121.2° | 119.7° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C04 | C03 | C02 | 119.9° | 120.0° |
| C03 | C04 | C15 | 120.3° | 119.4° |
| C04 | C03 | H4 | 120.1° | 120.0° |
| C03 | C02 | C17 | 120.0° | 120.7° |
| C02 | C03 | H4 | 120.1° | 120.0° |
| C06 | C08 | C09 | 122.7° | 119.8° |
| C06 | C08 | H5 | 118.7° | 120.1° |
| C04 | C15 | C09 | 118.2° | 119.0° |
| C04 | C15 | C16 | 119.6° | 120.0° |
| C02 | C17 | C16 | 120.1° | 120.4° |
| C02 | C17 | C18 | 120.1° | 119.8° |
| C08 | C09 | C15 | 116.1° | 118.2° |
| C08 | C09 | C10 | 119.5° | 120.9° |
| C09 | C08 | H5 | 118.6° | 120.1° |
| C09 | C15 | C16 | 122.2° | 121.0° |
| C15 | C09 | C10 | 122.9° | 120.9° |
| C15 | C16 | C17 | 120.0° | 119.6° |
| C15 | C16 | H8 | 120.0° | 120.2° |
| C16 | C17 | C18 | 119.8° | 119.8° |
| C17 | C16 | H8 | 120.0° | 120.2° |
| C17 | C18 | H9 | 109.5° | 109.5° |
| C17 | C18 | H10 | 109.5° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C09 | C10 | P11 | 110.7° | 109.5° |
| C09 | C10 | H6 | 109.1° | 109.5° |
| C09 | C10 | H7 | 109.2° | 109.4° |
| C10 | P11 | O14 | 108.0° | 109.5° |
| C10 | P11 | O13 | 105.5° | 109.5° |
| C10 | P11 | O12 | 108.6° | 109.5° |
| P11 | C10 | H6 | 109.2° | 109.5° |
| P11 | C10 | H7 | 109.2° | 109.5° |
| O14 | P11 | O13 | 110.5° | 109.5° |
| O14 | P11 | O12 | 113.2° | 109.5° |
| O13 | P11 | O12 | 110.7° | 109.5° |
| P11 | O13 | H13 | 109.5° | 114.0° |
| P11 | O12 | H12 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.4° |
| H9 | C18 | H11 | 109.5° | 109.4° |
| H10 | C18 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C06 | O05 | C08 | 179.5° | 180.0° |
| O07 | C06 | O05 | C04 | 178.0° | 180.0° |
| O07 | C06 | C08 | C09 | 176.2° | 180.0° |
| O07 | C06 | C08 | H5 | 3.8° | 0.0° |
| C06 | O05 | C04 | C03 | 173.9° | 180.0° |
| C06 | O05 | C04 | C15 | 2.1° | 0.0° |
| O05 | C06 | C08 | C09 | 4.3° | 0.0° |
| O05 | C06 | C08 | H5 | 175.7° | 180.0° |
| O05 | C04 | C03 | C15 | 176.1° | 180.0° |
| O05 | C04 | C03 | C02 | 178.9° | 180.0° |
| C04 | O05 | C06 | C08 | 1.5° | 0.0° |
| O05 | C04 | C15 | C09 | 2.9° | 0.1° |
| O05 | C04 | C15 | C16 | 177.7° | 180.0° |
| O05 | C04 | C03 | H4 | 1.0° | 0.1° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C01 | C02 | C03 | C17 | 177.8° | 179.7° |
| C01 | C02 | C17 | C16 | 177.4° | 179.8° |
| C01 | C02 | C17 | C18 | 2.5° | 0.0° |
| 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 | C03 | H4 | 0.5° | 0.1° |
| C04 | C03 | C02 | H4 | 180.0° | 179.9° |
| C04 | C03 | C02 | C17 | 1.7° | 0.3° |
| C03 | C04 | C15 | C09 | 178.7° | 180.0° |
| C03 | C04 | C15 | C16 | 1.8° | 0.1° |
| C02 | C03 | C04 | C15 | 2.8° | 0.0° |
| C03 | C02 | C17 | C16 | 0.4° | 0.5° |
| C03 | C02 | C17 | C18 | 179.8° | 179.7° |
| C03 | C02 | C01 | H1 | 91.1° | 89.8° |
| C03 | C02 | C01 | H2 | 148.9° | 30.3° |
| C03 | C02 | C01 | H3 | 29.0° | 150.3° |
| C06 | C08 | C09 | H5 | 180.0° | 180.0° |
| C06 | C08 | C09 | C15 | 9.0° | 0.1° |
| C06 | C08 | C09 | C10 | 175.5° | 180.0° |
| C04 | C15 | C09 | C08 | 8.1° | 0.1° |
| C04 | C15 | C09 | C16 | 179.4° | 179.9° |
| C04 | C15 | C16 | C17 | 0.2° | 0.3° |
| C04 | C15 | C09 | C10 | 174.1° | 180.0° |
| C15 | C04 | C03 | H4 | 177.2° | 180.0° |
| C04 | C15 | C16 | H8 | 179.8° | 180.0° |
| C02 | C17 | C16 | C15 | 1.4° | 0.5° |
| C02 | C17 | C16 | C18 | 179.9° | 179.8° |
| C17 | C02 | C01 | H1 | 91.1° | 90.0° |
| C17 | C02 | C01 | H2 | 28.9° | 150.0° |
| C17 | C02 | C01 | H3 | 148.8° | 30.0° |
| C17 | C02 | C03 | H4 | 178.3° | 179.8° |
| C02 | C17 | C16 | H8 | 178.7° | 179.7° |
| C02 | C17 | C18 | H9 | 90.1° | 90.0° |
| C02 | C17 | C18 | H10 | 149.9° | 150.0° |
| C02 | C17 | C18 | H11 | 29.9° | 30.0° |
| C08 | C09 | C15 | C10 | 166.0° | 179.9° |
| C08 | C09 | C15 | C16 | 172.5° | 180.0° |
| C08 | C09 | C10 | P11 | 84.2° | 0.0° |
| C08 | C09 | C10 | H6 | 155.6° | 120.0° |
| C08 | C09 | C10 | H7 | 35.9° | 120.0° |
| C09 | C15 | C16 | C17 | 179.2° | 179.8° |
| C15 | C09 | C10 | P11 | 81.3° | 179.9° |
| C15 | C09 | C08 | H5 | 171.0° | 179.9° |
| C15 | C09 | C10 | H6 | 38.9° | 59.9° |
| C15 | C09 | C10 | H7 | 158.5° | 60.1° |
| C09 | C15 | C16 | H8 | 0.8° | 0.0° |
| C15 | C16 | C17 | H8 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 178.8° | 179.7° |
| C16 | C15 | C09 | C10 | 6.5° | 0.1° |
| C16 | C17 | C18 | H9 | 90.1° | 89.8° |
| C16 | C17 | C18 | H10 | 30.0° | 30.2° |
| C16 | C17 | C18 | H11 | 149.9° | 150.3° |
| C18 | C17 | C16 | H8 | 1.2° | 0.0° |
| C17 | C18 | H9 | H10 | 120.0° | 120.0° |
| C17 | C18 | H9 | H11 | 120.0° | 120.0° |
| C17 | C18 | H10 | H11 | 120.0° | 120.0° |
| C09 | C10 | P11 | H6 | 120.2° | 120.0° |
| C09 | C10 | P11 | H7 | 120.2° | 120.0° |
| C09 | C10 | P11 | O14 | 56.3° | 55.0° |
| C09 | C10 | P11 | O13 | 61.9° | 175.0° |
| C09 | C10 | P11 | O12 | 179.4° | 65.0° |
| C10 | C09 | C08 | H5 | 4.5° | 0.0° |
| C09 | C10 | H6 | H7 | 119.5° | 120.0° |
| C10 | P11 | O14 | O13 | 114.9° | 120.0° |
| C10 | P11 | O14 | O12 | 120.3° | 120.0° |
| C10 | P11 | O13 | O12 | 117.3° | 120.0° |
| P11 | C10 | H6 | H7 | 119.5° | 120.0° |
| C10 | P11 | O12 | H12 | 119.9° | 60.0° |
| C10 | P11 | O13 | H13 | 116.4° | 180.0° |
| O14 | P11 | O13 | O12 | 126.3° | 120.0° |
| O14 | P11 | C10 | H6 | 176.4° | 175.0° |
| O14 | P11 | C10 | H7 | 63.9° | 65.0° |
| O14 | P11 | O12 | H12 | 0.0° | 180.0° |
| O14 | P11 | O13 | H13 | 0.0° | 60.1° |
| O13 | P11 | C10 | H6 | 58.3° | 65.0° |
| O13 | P11 | C10 | H7 | 177.9° | 55.0° |
| O13 | P11 | O12 | H12 | 124.7° | 60.0° |
| O12 | P11 | C10 | H6 | 60.4° | 55.0° |
| O12 | P11 | C10 | H7 | 59.2° | 175.0° |
| O12 | P11 | O13 | H13 | 126.3° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H9 | C18 | H10 | H11 | 120.0° | 120.0° |
