A1BUH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C04 | sing | 1.51Å | 1.50Å | |
| C04 | C03 | doub | 1.36Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.42Å | 1.38Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| F07 | C07 | sing | 1.35Å | 1.35Å | |
| C07 | C08 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | N01 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C21 | sing | 1.48Å | 1.50Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | O26 | sing | 1.36Å | 1.36Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | N29 | sing | 1.47Å | 1.48Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| N02 | H14 | sing | 0.97Å | 1.00Å | |
| N02 | H15 | sing | 0.97Å | 1.00Å | |
| N29 | H16 | sing | 1.01Å | 1.00Å | |
| N29 | H17 | sing | 1.01Å | 1.00Å | |
| O26 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C04 | C03 | 120.0° | 120.9° |
| C11 | C04 | C05 | 120.0° | 120.8° |
| C04 | C11 | H4 | 109.5° | 109.5° |
| C04 | C11 | H5 | 109.5° | 109.5° |
| C04 | C11 | H6 | 109.4° | 109.4° |
| C03 | C04 | C05 | 120.1° | 118.3° |
| C04 | C03 | C02 | 119.1° | 120.0° |
| C04 | C03 | H1 | 120.4° | 120.0° |
| C04 | C05 | C06 | 121.2° | 121.0° |
| C04 | C05 | C10 | 119.3° | 119.1° |
| C03 | C02 | N02 | 120.7° | 119.3° |
| C03 | C02 | N01 | 119.5° | 121.5° |
| C02 | C03 | H1 | 120.4° | 120.0° |
| C05 | C06 | C07 | 120.8° | 120.0° |
| C06 | C05 | C10 | 119.5° | 119.9° |
| C05 | C06 | H2 | 119.6° | 120.0° |
| C06 | C07 | F07 | 119.5° | 119.7° |
| C06 | C07 | C08 | 119.7° | 120.6° |
| C07 | C06 | H2 | 119.6° | 120.0° |
| C05 | C10 | N01 | 119.7° | 119.9° |
| C05 | C10 | C09 | 119.7° | 119.3° |
| N02 | C02 | N01 | 119.8° | 119.2° |
| C02 | N02 | H14 | 109.5° | 120.0° |
| C02 | N02 | H15 | 109.5° | 119.9° |
| C02 | N01 | C10 | 122.3° | 121.3° |
| F07 | C07 | C08 | 120.8° | 119.7° |
| C07 | C08 | C09 | 119.0° | 120.6° |
| C07 | C08 | C21 | 121.6° | 119.7° |
| N01 | C10 | C09 | 120.5° | 120.8° |
| C10 | C09 | C08 | 121.2° | 119.6° |
| C10 | C09 | H3 | 119.4° | 120.2° |
| C09 | C08 | C21 | 119.3° | 119.7° |
| C08 | C09 | H3 | 119.4° | 120.2° |
| C08 | C21 | C22 | 115.9° | 120.2° |
| C08 | C21 | C26 | 125.2° | 120.2° |
| C21 | C22 | C23 | 121.9° | 120.0° |
| C22 | C21 | C26 | 118.9° | 119.7° |
| C21 | C22 | H7 | 119.0° | 120.0° |
| C22 | C23 | C24 | 118.9° | 120.3° |
| C23 | C22 | H7 | 119.1° | 120.1° |
| C22 | C23 | H8 | 120.5° | 119.9° |
| C21 | C26 | O26 | 121.0° | 120.1° |
| C21 | C26 | C25 | 119.6° | 119.8° |
| C23 | C24 | C25 | 119.3° | 120.3° |
| C23 | C24 | C27 | 121.6° | 119.9° |
| C24 | C23 | H8 | 120.5° | 119.8° |
| O26 | C26 | C25 | 119.4° | 120.1° |
| C26 | O26 | H19 | 109.5° | 114.0° |
| C26 | C25 | C24 | 121.4° | 120.1° |
| C26 | C25 | H9 | 119.3° | 120.0° |
| C25 | C24 | C27 | 119.0° | 119.8° |
| C24 | C25 | H9 | 119.3° | 119.9° |
| C24 | C27 | C28 | 111.3° | 109.5° |
| C24 | C27 | H10 | 109.0° | 109.5° |
| C24 | C27 | H11 | 109.0° | 109.4° |
| C27 | C28 | N29 | 111.7° | 109.5° |
| C28 | C27 | H10 | 109.0° | 109.5° |
| C28 | C27 | H11 | 109.0° | 109.5° |
| C27 | C28 | H12 | 108.9° | 109.5° |
| C27 | C28 | H13 | 108.9° | 109.4° |
| N29 | C28 | H12 | 108.9° | 109.5° |
| N29 | C28 | H13 | 108.9° | 109.5° |
| C28 | N29 | H16 | 109.5° | 111.0° |
| C28 | N29 | H17 | 109.5° | 111.0° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H10 | C27 | H11 | 109.5° | 109.4° |
| H12 | C28 | H13 | 109.5° | 109.5° |
| H14 | N02 | H15 | 109.4° | 120.0° |
| H16 | N29 | H17 | 109.4° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C04 | C03 | C05 | 179.6° | 180.0° |
| C11 | C04 | C03 | C02 | 179.4° | 180.0° |
| C11 | C04 | C05 | C06 | 0.8° | 0.1° |
| C11 | C04 | C05 | C10 | 178.8° | 180.0° |
| C11 | C04 | C03 | H1 | 0.6° | 0.1° |
| C04 | C11 | H4 | H5 | 120.0° | 120.1° |
| C04 | C11 | H4 | H6 | 120.0° | 120.0° |
| C04 | C11 | H5 | H6 | 120.0° | 120.0° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.6° | 179.9° |
| C03 | C04 | C05 | C10 | 0.8° | 0.0° |
| C04 | C03 | C02 | N02 | 179.9° | 180.0° |
| C04 | C03 | C02 | N01 | 0.2° | 0.3° |
| C03 | C04 | C11 | H4 | 89.8° | 90.0° |
| C03 | C04 | C11 | H5 | 150.2° | 150.0° |
| C03 | C04 | C11 | H6 | 30.2° | 30.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C04 | C05 | C06 | C10 | 179.5° | 179.9° |
| C04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C04 | C05 | C10 | N01 | 1.1° | 0.3° |
| C04 | C05 | C10 | C09 | 179.7° | 180.0° |
| C05 | C04 | C03 | H1 | 179.8° | 179.9° |
| C04 | C05 | C06 | H2 | 0.1° | 0.1° |
| C05 | C04 | C11 | H4 | 89.8° | 90.1° |
| C05 | C04 | C11 | H5 | 30.2° | 30.0° |
| C05 | C04 | C11 | H6 | 150.2° | 150.0° |
| C03 | C02 | N02 | N01 | 179.8° | 179.7° |
| C03 | C02 | N01 | C10 | 0.0° | 0.6° |
| C03 | C02 | N02 | H14 | 179.8° | 179.7° |
| C03 | C02 | N02 | H15 | 59.8° | 0.3° |
| C05 | C06 | C07 | H2 | 180.0° | 179.9° |
| C05 | C06 | C07 | F07 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C06 | C05 | C10 | N01 | 179.4° | 179.7° |
| C06 | C05 | C10 | C09 | 0.1° | 0.1° |
| C07 | C06 | C05 | C10 | 0.4° | 0.0° |
| C06 | C07 | F07 | C08 | 179.8° | 180.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.0° |
| C06 | C07 | C08 | C21 | 177.7° | 180.0° |
| C05 | C10 | N01 | C02 | 0.7° | 0.6° |
| C05 | C10 | N01 | C09 | 179.2° | 179.8° |
| C05 | C10 | C09 | C08 | 0.3° | 0.1° |
| C10 | C05 | C06 | H2 | 179.6° | 180.0° |
| C05 | C10 | C09 | H3 | 179.6° | 180.0° |
| N02 | C02 | N01 | C10 | 179.8° | 179.7° |
| N02 | C02 | C03 | H1 | 0.1° | 0.1° |
| C02 | N02 | H14 | H15 | 120.0° | 180.0° |
| C02 | N01 | C10 | C09 | 179.9° | 179.7° |
| N01 | C02 | C03 | H1 | 179.8° | 179.8° |
| N01 | C02 | N02 | H14 | 0.0° | 0.0° |
| N01 | C02 | N02 | H15 | 120.0° | 180.0° |
| F07 | C07 | C08 | C09 | 179.5° | 180.0° |
| F07 | C07 | C08 | C21 | 2.0° | 0.0° |
| F07 | C07 | C06 | H2 | 0.1° | 0.1° |
| C07 | C08 | C09 | C10 | 0.6° | 0.1° |
| C07 | C08 | C09 | C21 | 177.5° | 180.0° |
| C07 | C08 | C21 | C22 | 109.8° | 114.8° |
| C07 | C08 | C21 | C26 | 68.8° | 65.1° |
| C08 | C07 | C06 | H2 | 179.8° | 179.9° |
| C07 | C08 | C09 | H3 | 179.4° | 180.0° |
| N01 | C10 | C09 | C08 | 178.9° | 179.7° |
| N01 | C10 | C09 | H3 | 1.1° | 0.3° |
| C10 | C09 | C08 | H3 | 180.0° | 179.9° |
| C10 | C09 | C08 | C21 | 178.0° | 180.0° |
| C09 | C08 | C21 | C22 | 67.6° | 65.2° |
| C09 | C08 | C21 | C26 | 113.8° | 115.0° |
| C08 | C21 | C22 | C26 | 178.7° | 179.8° |
| C08 | C21 | C22 | C23 | 179.8° | 180.0° |
| C08 | C21 | C26 | O26 | 1.6° | 0.1° |
| C08 | C21 | C26 | C25 | 179.6° | 179.7° |
| C21 | C08 | C09 | H3 | 1.9° | 0.0° |
| C08 | C21 | C22 | H7 | 0.2° | 0.1° |
| C21 | C22 | C23 | H7 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.4° | 0.1° |
| C22 | C21 | C26 | O26 | 179.9° | 179.8° |
| C22 | C21 | C26 | C25 | 1.0° | 0.5° |
| C21 | C22 | C23 | H8 | 179.6° | 179.9° |
| C23 | C22 | C21 | C26 | 1.1° | 0.2° |
| C22 | C23 | C24 | H8 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | C27 | 179.9° | 180.0° |
| C21 | C26 | O26 | C25 | 178.9° | 179.8° |
| C21 | C26 | C25 | C24 | 0.3° | 0.5° |
| C26 | C21 | C22 | H7 | 178.9° | 179.8° |
| C21 | C26 | C25 | H9 | 179.7° | 179.7° |
| C21 | C26 | O26 | H19 | 180.0° | 90.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.3° |
| C23 | C24 | C25 | C27 | 179.8° | 180.0° |
| C23 | C24 | C27 | C28 | 52.4° | 90.0° |
| C24 | C23 | C22 | H7 | 179.6° | 180.0° |
| C23 | C24 | C25 | H9 | 179.6° | 179.9° |
| C23 | C24 | C27 | H10 | 172.6° | 149.9° |
| C23 | C24 | C27 | H11 | 67.9° | 30.0° |
| O26 | C26 | C25 | C24 | 179.2° | 179.7° |
| O26 | C26 | C25 | H9 | 0.8° | 0.1° |
| C26 | C25 | C24 | H9 | 180.0° | 179.8° |
| C26 | C25 | C24 | C27 | 179.8° | 179.7° |
| C25 | C26 | O26 | H19 | 1.1° | 89.8° |
| C25 | C24 | C27 | C28 | 127.8° | 90.0° |
| C25 | C24 | C23 | H8 | 179.6° | 180.0° |
| C25 | C24 | C27 | H10 | 7.6° | 30.1° |
| C25 | C24 | C27 | H11 | 111.9° | 150.0° |
| C24 | C27 | C28 | H10 | 120.3° | 120.1° |
| C24 | C27 | C28 | H11 | 120.3° | 119.9° |
| C24 | C27 | C28 | N29 | 52.7° | 180.0° |
| C27 | C24 | C23 | H8 | 0.1° | 0.0° |
| C27 | C24 | C25 | H9 | 0.2° | 0.1° |
| C24 | C27 | H10 | H11 | 119.2° | 119.9° |
| C24 | C27 | C28 | H12 | 173.0° | 59.9° |
| C24 | C27 | C28 | H13 | 67.6° | 60.1° |
| C27 | C28 | N29 | H12 | 120.3° | 120.0° |
| C27 | C28 | N29 | H13 | 120.3° | 120.0° |
| C28 | C27 | H10 | H11 | 119.2° | 120.0° |
| C27 | C28 | H12 | H13 | 119.0° | 120.0° |
| C27 | C28 | N29 | H16 | 180.0° | 56.1° |
| C27 | C28 | N29 | H17 | 60.0° | 179.9° |
| N29 | C28 | C27 | H10 | 67.5° | 60.0° |
| N29 | C28 | C27 | H11 | 173.0° | 60.0° |
| N29 | C28 | H12 | H13 | 119.0° | 120.0° |
| C28 | N29 | H16 | H17 | 120.0° | 124.0° |
| H4 | C11 | H5 | H6 | 120.0° | 119.9° |
| H7 | C22 | C23 | H8 | 0.4° | 0.0° |
| H10 | C27 | C28 | H12 | 52.8° | 180.0° |
| H10 | C27 | C28 | H13 | 172.1° | 60.0° |
| H11 | C27 | C28 | H12 | 66.7° | 60.0° |
| H11 | C27 | C28 | H13 | 52.7° | 180.0° |
| H12 | C28 | N29 | H16 | 59.7° | 63.9° |
| H12 | C28 | N29 | H17 | 179.7° | 60.1° |
| H13 | C28 | N29 | H16 | 59.7° | 176.0° |
| H13 | C28 | N29 | H17 | 60.3° | 60.0° |
