TUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.32Å | 1.34Å | Aromatic |
| N01 | C10 | sing | 1.34Å | 1.34Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C02 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.36Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.36Å | 1.38Å | Aromatic |
| C08 | C11 | sing | 1.51Å | 1.52Å | |
| C09 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | O12 | sing | 1.43Å | 1.42Å | |
| O12 | C23 | sing | 1.36Å | 1.37Å | |
| N21 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
| N21 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.51Å | |
| C27 | N28 | sing | 1.46Å | 1.46Å | |
| N28 | C29 | doub | 1.28Å | 1.26Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N02 | HN0A | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C29 | H29A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | C10 | 121.1° | 121.2° |
| N01 | C02 | N02 | 117.8° | 119.2° |
| N01 | C02 | C03 | 120.4° | 121.6° |
| N01 | C10 | C05 | 121.0° | 119.9° |
| N01 | C10 | C09 | 118.0° | 121.0° |
| N02 | C02 | C03 | 121.8° | 119.2° |
| C02 | N02 | HN02 | 109.5° | 120.0° |
| C02 | N02 | HN0A | 109.5° | 120.0° |
| C02 | C03 | C04 | 119.7° | 119.9° |
| C02 | C03 | H03 | 120.2° | 120.1° |
| C03 | C04 | C05 | 118.5° | 118.3° |
| C04 | C03 | H03 | 120.2° | 120.0° |
| C03 | C04 | H04 | 120.8° | 120.9° |
| C04 | C05 | C06 | 121.8° | 121.3° |
| C04 | C05 | C10 | 119.4° | 119.1° |
| C05 | C04 | H04 | 120.7° | 120.8° |
| C06 | C05 | C10 | 118.9° | 119.6° |
| C05 | C06 | C07 | 119.8° | 119.7° |
| C05 | C06 | H06 | 120.1° | 120.2° |
| C05 | C10 | C09 | 121.0° | 119.1° |
| C06 | C07 | C08 | 120.8° | 120.8° |
| C07 | C06 | H06 | 120.1° | 120.1° |
| C06 | C07 | H07 | 119.6° | 119.6° |
| C07 | C08 | C09 | 119.0° | 121.0° |
| C07 | C08 | C11 | 122.0° | 119.5° |
| C08 | C07 | H07 | 119.6° | 119.6° |
| C09 | C08 | C11 | 119.0° | 119.5° |
| C08 | C09 | C10 | 120.5° | 119.8° |
| C08 | C09 | H09 | 119.7° | 120.1° |
| C08 | C11 | O12 | 107.2° | 109.5° |
| C08 | C11 | H11 | 110.0° | 109.5° |
| C08 | C11 | H11A | 110.0° | 109.5° |
| C10 | C09 | H09 | 119.8° | 120.2° |
| C11 | O12 | C23 | 123.6° | 117.0° |
| O12 | C11 | H11 | 110.0° | 109.4° |
| O12 | C11 | H11A | 110.0° | 109.5° |
| O12 | C23 | C22 | 119.4° | 120.5° |
| O12 | C23 | C24 | 120.6° | 120.4° |
| C22 | N21 | C26 | 120.3° | 121.8° |
| N21 | C22 | C23 | 120.9° | 120.7° |
| N21 | C22 | H22 | 119.5° | 119.7° |
| N21 | C26 | C25 | 121.1° | 120.9° |
| N21 | C26 | H26 | 119.4° | 119.5° |
| C22 | C23 | C24 | 120.0° | 119.0° |
| C23 | C22 | H22 | 119.5° | 119.6° |
| C23 | C24 | C25 | 118.0° | 118.4° |
| C23 | C24 | H24 | 121.0° | 120.9° |
| C24 | C25 | C26 | 119.7° | 119.2° |
| C24 | C25 | C27 | 119.9° | 120.4° |
| C25 | C24 | H24 | 121.0° | 120.8° |
| C26 | C25 | C27 | 120.4° | 120.4° |
| C25 | C26 | H26 | 119.5° | 119.6° |
| C25 | C27 | N28 | 108.0° | 109.5° |
| C25 | C27 | H27 | 109.8° | 109.5° |
| C25 | C27 | H27A | 109.8° | 109.5° |
| C27 | N28 | C29 | 119.9° | 120.0° |
| N28 | C27 | H27 | 109.8° | 109.5° |
| N28 | C27 | H27A | 109.8° | 109.5° |
| N28 | C29 | H29 | 120.0° | 120.0° |
| N28 | C29 | H29A | 120.0° | 120.0° |
| HN02 | N02 | HN0A | 109.4° | 120.0° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H29 | C29 | H29A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N02 | C03 | 178.8° | 180.0° |
| N01 | C02 | C03 | C04 | 1.9° | 0.0° |
| C02 | N01 | C10 | C05 | 0.9° | 0.0° |
| C02 | N01 | C10 | C09 | 179.7° | 180.0° |
| N01 | C02 | N02 | HN02 | 0.0° | 0.0° |
| N01 | C02 | N02 | HN0A | 120.0° | 179.9° |
| N01 | C02 | C03 | H03 | 178.0° | 180.0° |
| C10 | N01 | C02 | N02 | 179.3° | 180.0° |
| C10 | N01 | C02 | C03 | 1.9° | 0.0° |
| N01 | C10 | C05 | C04 | 0.1° | 0.0° |
| N01 | C10 | C05 | C06 | 179.5° | 180.0° |
| N01 | C10 | C05 | C09 | 179.4° | 180.0° |
| N01 | C10 | C09 | C08 | 179.5° | 179.9° |
| N01 | C10 | C09 | H09 | 0.5° | 0.0° |
| N02 | C02 | C03 | C04 | 179.3° | 180.0° |
| C02 | N02 | HN02 | HN0A | 120.0° | 179.9° |
| N02 | C02 | C03 | H03 | 0.7° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.9° | 0.1° |
| C03 | C02 | N02 | HN02 | 178.7° | 180.0° |
| C03 | C02 | N02 | HN0A | 58.7° | 0.1° |
| C02 | C03 | C04 | H04 | 179.1° | 180.0° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.5° | 180.0° |
| C03 | C04 | C05 | C10 | 0.1° | 0.1° |
| C04 | C05 | C06 | C10 | 179.4° | 179.9° |
| C04 | C05 | C06 | C07 | 179.8° | 179.9° |
| C04 | C05 | C10 | C09 | 179.2° | 180.0° |
| C05 | C04 | C03 | H03 | 179.1° | 180.0° |
| C04 | C05 | C06 | H06 | 0.2° | 0.1° |
| C05 | C06 | C07 | H06 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C10 | C09 | 0.2° | 0.1° |
| C06 | C05 | C04 | H04 | 0.5° | 0.1° |
| C05 | C06 | C07 | H07 | 179.9° | 180.0° |
| C10 | C05 | C06 | C07 | 0.4° | 0.0° |
| C05 | C10 | C09 | C08 | 1.2° | 0.1° |
| C10 | C05 | C04 | H04 | 179.9° | 180.0° |
| C10 | C05 | C06 | H06 | 179.6° | 180.0° |
| C05 | C10 | C09 | H09 | 178.9° | 180.0° |
| C06 | C07 | C08 | H07 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 1.0° | 0.0° |
| C06 | C07 | C08 | C11 | 179.7° | 180.0° |
| C07 | C08 | C09 | C11 | 178.7° | 179.9° |
| C07 | C08 | C09 | C10 | 1.6° | 0.1° |
| C07 | C08 | C11 | O12 | 57.3° | 90.0° |
| C08 | C07 | C06 | H06 | 179.9° | 179.9° |
| C07 | C08 | C09 | H09 | 178.5° | 180.0° |
| C07 | C08 | C11 | H11 | 177.0° | 150.0° |
| C07 | C08 | C11 | H11A | 62.3° | 30.0° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C09 | C08 | C11 | O12 | 121.4° | 90.0° |
| C09 | C08 | C07 | H07 | 179.0° | 180.0° |
| C09 | C08 | C11 | H11 | 1.7° | 29.9° |
| C09 | C08 | C11 | H11A | 119.0° | 150.0° |
| C11 | C08 | C09 | C10 | 179.7° | 180.0° |
| C08 | C11 | O12 | H11 | 119.6° | 120.0° |
| C08 | C11 | O12 | H11A | 119.6° | 120.0° |
| C08 | C11 | O12 | C23 | 159.9° | 180.0° |
| C11 | C08 | C07 | H07 | 0.3° | 0.1° |
| C11 | C08 | C09 | H09 | 0.3° | 0.0° |
| C08 | C11 | H11 | H11A | 121.0° | 120.1° |
| C11 | O12 | C23 | C22 | 140.2° | 0.0° |
| C11 | O12 | C23 | C24 | 41.4° | 180.0° |
| O12 | C11 | H11 | H11A | 121.0° | 120.0° |
| O12 | C23 | C22 | N21 | 179.0° | 180.0° |
| O12 | C23 | C22 | C24 | 178.5° | 180.0° |
| O12 | C23 | C24 | C25 | 179.3° | 180.0° |
| C23 | O12 | C11 | H11 | 80.4° | 60.0° |
| C23 | O12 | C11 | H11A | 40.3° | 60.0° |
| O12 | C23 | C22 | H22 | 1.0° | 0.0° |
| O12 | C23 | C24 | H24 | 0.7° | 0.0° |
| N21 | C22 | C23 | H22 | 180.0° | 180.0° |
| N21 | C22 | C23 | C24 | 0.5° | 0.0° |
| C22 | N21 | C26 | C25 | 0.3° | 0.0° |
| C22 | N21 | C26 | H26 | 179.7° | 180.0° |
| C26 | N21 | C22 | C23 | 0.2° | 0.0° |
| N21 | C26 | C25 | C24 | 0.7° | 0.0° |
| N21 | C26 | C25 | H26 | 180.0° | 180.0° |
| N21 | C26 | C25 | C27 | 179.8° | 179.9° |
| C26 | N21 | C22 | H22 | 179.7° | 180.0° |
| C22 | C23 | C24 | C25 | 0.9° | 0.0° |
| C22 | C23 | C24 | H24 | 179.1° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.9° | 0.0° |
| C23 | C24 | C25 | C27 | 180.0° | 180.0° |
| C24 | C23 | C22 | H22 | 179.4° | 180.0° |
| C24 | C25 | C26 | C27 | 179.1° | 179.9° |
| C24 | C25 | C27 | N28 | 68.9° | 90.0° |
| C24 | C25 | C26 | H26 | 179.3° | 180.0° |
| C24 | C25 | C27 | H27 | 50.9° | 149.9° |
| C24 | C25 | C27 | H27A | 171.4° | 30.0° |
| C26 | C25 | C27 | N28 | 110.2° | 90.0° |
| C26 | C25 | C24 | H24 | 179.1° | 180.0° |
| C26 | C25 | C27 | H27 | 130.0° | 30.0° |
| C26 | C25 | C27 | H27A | 9.5° | 150.0° |
| C25 | C27 | N28 | H27 | 119.8° | 120.0° |
| C25 | C27 | N28 | H27A | 119.8° | 120.0° |
| C25 | C27 | N28 | C29 | 53.6° | 115.0° |
| C27 | C25 | C24 | H24 | 0.0° | 0.0° |
| C27 | C25 | C26 | H26 | 0.2° | 0.1° |
| C25 | C27 | H27 | H27A | 120.7° | 120.0° |
| N28 | C27 | H27 | H27A | 120.7° | 120.0° |
| C27 | N28 | C29 | H29 | 0.0° | 0.0° |
| C27 | N28 | C29 | H29A | 180.0° | 180.0° |
| C29 | N28 | C27 | H27 | 173.4° | 5.0° |
| C29 | N28 | C27 | H27A | 66.1° | 125.0° |
| N28 | C29 | H29 | H29A | 180.0° | 180.0° |
| H03 | C03 | C04 | H04 | 0.9° | 0.1° |
| H06 | C06 | C07 | H07 | 0.1° | 0.1° |
