AXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | C28 | doub | 1.37Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.43Å | Aromatic |
| C26 | C25 | sing | 1.51Å | 1.52Å | |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C25 | sing | 1.46Å | 1.43Å | Aromatic |
| C27 | C05 | doub | 1.41Å | 1.38Å | Aromatic |
| C25 | C07 | doub | 1.36Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | O06 | sing | 1.35Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | O06 | sing | 1.35Å | 1.36Å | Aromatic |
| C07 | C08 | sing | 1.47Å | 1.39Å | |
| C24 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | N18 | sing | 1.40Å | 1.33Å | |
| C08 | N18 | sing | 1.37Å | 1.34Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| N11 | C10 | sing | 1.39Å | 1.42Å | |
| N18 | N17 | sing | 1.40Å | 1.35Å | Aromatic |
| C09 | C10 | sing | 1.47Å | 1.41Å | |
| C09 | C16 | sing | 1.47Å | 1.37Å | Aromatic |
| C10 | N12 | doub | 1.31Å | 1.35Å | |
| N17 | C16 | doub | 1.31Å | 1.37Å | Aromatic |
| C16 | C14 | sing | 1.47Å | 1.41Å | |
| N12 | N13 | sing | 1.39Å | 1.35Å | |
| C14 | N13 | sing | 1.35Å | 1.35Å | |
| C14 | O15 | doub | 1.22Å | 1.22Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| C04 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| N13 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C28 | 121.7° | 119.8° |
| C01 | C02 | C03 | 117.0° | 119.8° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.4° | 109.5° |
| C28 | C02 | C03 | 121.4° | 120.4° |
| C02 | C28 | C27 | 119.4° | 119.7° |
| C02 | C28 | H8 | 120.3° | 120.1° |
| C02 | C03 | C04 | 119.4° | 120.7° |
| C02 | C03 | H12 | 120.3° | 119.6° |
| C28 | C27 | C25 | 134.4° | 134.2° |
| C28 | C27 | C05 | 118.0° | 120.1° |
| C27 | C28 | H8 | 120.3° | 120.1° |
| C26 | C25 | C27 | 126.9° | 126.9° |
| C26 | C25 | C07 | 126.7° | 127.0° |
| C25 | C26 | H5 | 109.5° | 109.5° |
| C25 | C26 | H6 | 109.5° | 109.4° |
| C25 | C26 | H7 | 109.5° | 109.4° |
| C03 | C04 | C05 | 119.5° | 119.9° |
| C04 | C03 | H12 | 120.3° | 119.7° |
| C03 | C04 | H13 | 120.3° | 120.0° |
| C25 | C27 | C05 | 107.5° | 105.7° |
| C27 | C25 | C07 | 106.4° | 106.1° |
| C27 | C05 | C04 | 122.3° | 119.2° |
| C27 | C05 | O06 | 107.6° | 107.5° |
| C25 | C07 | O06 | 107.9° | 109.7° |
| C25 | C07 | C08 | 133.1° | 125.1° |
| C04 | C05 | O06 | 130.1° | 133.2° |
| C05 | C04 | H13 | 120.3° | 120.1° |
| C05 | O06 | C07 | 110.5° | 110.9° |
| C22 | C23 | C24 | 118.8° | 120.0° |
| C23 | C22 | C21 | 120.5° | 120.2° |
| C23 | C22 | H3 | 119.8° | 119.9° |
| C22 | C23 | H14 | 120.6° | 120.0° |
| C23 | C24 | C19 | 120.4° | 119.9° |
| C23 | C24 | H4 | 119.8° | 120.0° |
| C24 | C23 | H14 | 120.6° | 120.0° |
| C22 | C21 | C20 | 120.8° | 120.0° |
| C22 | C21 | H2 | 119.6° | 120.0° |
| C21 | C22 | H3 | 119.7° | 119.9° |
| O06 | C07 | C08 | 119.0° | 125.1° |
| C07 | C08 | N18 | 127.7° | 126.3° |
| C07 | C08 | C09 | 124.4° | 126.4° |
| C24 | C19 | C20 | 121.1° | 119.9° |
| C24 | C19 | N18 | 116.0° | 120.0° |
| C19 | C24 | H4 | 119.8° | 120.1° |
| C21 | C20 | C19 | 118.5° | 119.9° |
| C21 | C20 | H1 | 120.7° | 120.0° |
| C20 | C21 | H2 | 119.6° | 120.0° |
| C20 | C19 | N18 | 122.9° | 120.1° |
| C19 | C20 | H1 | 120.8° | 120.1° |
| C19 | N18 | C08 | 125.6° | 125.3° |
| C19 | N18 | N17 | 124.9° | 125.3° |
| N18 | C08 | C09 | 107.6° | 107.3° |
| C08 | N18 | N17 | 109.2° | 109.4° |
| C08 | C09 | C10 | 134.2° | 135.4° |
| C08 | C09 | C16 | 106.4° | 106.5° |
| N11 | C10 | C09 | 119.8° | 120.1° |
| N11 | C10 | N12 | 120.5° | 120.1° |
| C10 | N11 | H15 | 120.0° | 120.0° |
| C10 | N11 | H16 | 120.0° | 120.1° |
| N18 | N17 | C16 | 108.7° | 109.3° |
| C10 | C09 | C16 | 119.4° | 118.1° |
| C09 | C10 | N12 | 119.7° | 119.8° |
| C09 | C16 | N17 | 107.9° | 107.4° |
| C09 | C16 | C14 | 119.2° | 117.4° |
| C10 | N12 | N13 | 120.6° | 123.2° |
| N17 | C16 | C14 | 132.9° | 135.1° |
| C16 | C14 | N13 | 119.5° | 118.8° |
| C16 | C14 | O15 | 119.2° | 120.6° |
| N12 | N13 | C14 | 121.6° | 122.6° |
| N12 | N13 | H17 | 119.2° | 118.7° |
| N13 | C14 | O15 | 121.3° | 120.6° |
| C14 | N13 | H17 | 119.2° | 118.7° |
| H5 | C26 | H6 | 109.5° | 109.4° |
| H5 | C26 | H7 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H15 | N11 | H16 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C28 | C03 | 179.5° | 179.9° |
| C01 | C02 | C28 | C27 | 179.6° | 180.0° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C01 | C02 | C28 | H8 | 0.4° | 0.2° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | C03 | H12 | 0.5° | 0.0° |
| C02 | C28 | C27 | H8 | 180.0° | 179.8° |
| C28 | C02 | C03 | C04 | 0.0° | 0.1° |
| C02 | C28 | C27 | C25 | 179.7° | 179.8° |
| C02 | C28 | C27 | C05 | 0.1° | 0.0° |
| C28 | C02 | C01 | H9 | 89.7° | 89.9° |
| C28 | C02 | C01 | H10 | 150.3° | 150.0° |
| C28 | C02 | C01 | H11 | 30.3° | 30.1° |
| C28 | C02 | C03 | H12 | 180.0° | 179.9° |
| C03 | C02 | C28 | C27 | 0.1° | 0.1° |
| C02 | C03 | C04 | H12 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.1° |
| C03 | C02 | C28 | H8 | 179.9° | 179.7° |
| C03 | C02 | C01 | H9 | 89.8° | 90.0° |
| C03 | C02 | C01 | H10 | 30.2° | 30.1° |
| C03 | C02 | C01 | H11 | 150.2° | 150.0° |
| C02 | C03 | C04 | H13 | 179.8° | 179.9° |
| C28 | C27 | C25 | C26 | 0.8° | 0.2° |
| C28 | C27 | C25 | C05 | 179.8° | 179.8° |
| C28 | C27 | C25 | C07 | 179.9° | 179.9° |
| C28 | C27 | C05 | C04 | 0.4° | 0.0° |
| C28 | C27 | C05 | O06 | 179.6° | 180.0° |
| C26 | C25 | C27 | C07 | 179.3° | 179.7° |
| C26 | C25 | C27 | C05 | 179.5° | 180.0° |
| C26 | C25 | C07 | O06 | 179.8° | 180.0° |
| C26 | C25 | C07 | C08 | 0.0° | 0.2° |
| C25 | C26 | H5 | H6 | 120.0° | 119.9° |
| C25 | C26 | H5 | H7 | 120.0° | 120.0° |
| C25 | C26 | H6 | H7 | 120.0° | 120.0° |
| C03 | C04 | C05 | C27 | 0.4° | 0.0° |
| C03 | C04 | C05 | H13 | 180.0° | 180.0° |
| C03 | C04 | C05 | O06 | 179.5° | 180.0° |
| C25 | C27 | C05 | C04 | 179.5° | 179.8° |
| C25 | C27 | C05 | O06 | 0.2° | 0.2° |
| C27 | C25 | C07 | O06 | 0.5° | 0.3° |
| C27 | C25 | C07 | C08 | 179.4° | 179.9° |
| C27 | C25 | C26 | H5 | 89.6° | 85.6° |
| C27 | C25 | C26 | H6 | 150.4° | 34.3° |
| C27 | C25 | C26 | H7 | 30.4° | 154.4° |
| C25 | C27 | C28 | H8 | 0.4° | 0.0° |
| C05 | C27 | C25 | C07 | 0.1° | 0.3° |
| C27 | C05 | C04 | O06 | 179.1° | 179.9° |
| C27 | C05 | O06 | C07 | 0.5° | 0.0° |
| C05 | C27 | C28 | H8 | 179.9° | 179.7° |
| C27 | C05 | C04 | H13 | 179.6° | 180.0° |
| C25 | C07 | O06 | C05 | 0.6° | 0.2° |
| C25 | C07 | O06 | C08 | 179.9° | 179.8° |
| C25 | C07 | C08 | N18 | 66.7° | 54.2° |
| C25 | C07 | C08 | C09 | 120.1° | 125.8° |
| C07 | C25 | C26 | H5 | 89.6° | 94.8° |
| C07 | C25 | C26 | H6 | 30.4° | 145.3° |
| C07 | C25 | C26 | H7 | 150.4° | 25.2° |
| C04 | C05 | O06 | C07 | 179.7° | 180.0° |
| C05 | C04 | C03 | H12 | 179.7° | 180.0° |
| C05 | O06 | C07 | C08 | 179.3° | 180.0° |
| O06 | C05 | C04 | H13 | 0.5° | 0.0° |
| C22 | C23 | C24 | H14 | 180.0° | 179.7° |
| C23 | C22 | C21 | H3 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.2° | 0.4° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C23 | C22 | C21 | H2 | 180.0° | 180.0° |
| C22 | C23 | C24 | H4 | 179.8° | 179.7° |
| C24 | C23 | C22 | C21 | 0.2° | 0.3° |
| C23 | C24 | C19 | H4 | 180.0° | 179.9° |
| C23 | C24 | C19 | C20 | 0.8° | 0.1° |
| C23 | C24 | C19 | N18 | 179.3° | 180.0° |
| C24 | C23 | C22 | H3 | 179.8° | 179.7° |
| C22 | C21 | C20 | H2 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.6° | 0.2° |
| C22 | C21 | C20 | H1 | 179.4° | 179.9° |
| C21 | C22 | C23 | H14 | 179.8° | 179.9° |
| O06 | C07 | C08 | N18 | 113.1° | 125.5° |
| O06 | C07 | C08 | C09 | 60.1° | 54.5° |
| C07 | C08 | N18 | C19 | 7.8° | 0.1° |
| C07 | C08 | N18 | C09 | 174.1° | 180.0° |
| C07 | C08 | N18 | N17 | 177.6° | 180.0° |
| C07 | C08 | C09 | C10 | 4.8° | 0.1° |
| C07 | C08 | C09 | C16 | 177.4° | 180.0° |
| C24 | C19 | C20 | C21 | 1.0° | 0.2° |
| C24 | C19 | C20 | N18 | 178.4° | 179.9° |
| C24 | C19 | N18 | C08 | 108.8° | 137.6° |
| C24 | C19 | N18 | N17 | 64.9° | 42.5° |
| C24 | C19 | C20 | H1 | 179.0° | 180.0° |
| C19 | C24 | C23 | H14 | 179.8° | 179.9° |
| C21 | C20 | C19 | H1 | 180.0° | 179.8° |
| C21 | C20 | C19 | N18 | 179.4° | 179.7° |
| C20 | C21 | C22 | H3 | 180.0° | 180.0° |
| C20 | C19 | N18 | C08 | 69.6° | 42.3° |
| C20 | C19 | N18 | N17 | 116.7° | 137.6° |
| C19 | C20 | C21 | H2 | 179.4° | 179.8° |
| C20 | C19 | C24 | H4 | 179.2° | 180.0° |
| C19 | N18 | C08 | N17 | 174.5° | 179.9° |
| C19 | N18 | C08 | C09 | 178.1° | 179.9° |
| C19 | N18 | N17 | C16 | 177.2° | 179.9° |
| N18 | C19 | C20 | H1 | 0.6° | 0.1° |
| N18 | C19 | C24 | H4 | 0.7° | 0.0° |
| N18 | C08 | C09 | C10 | 179.1° | 179.9° |
| N18 | C08 | C09 | C16 | 3.1° | 0.0° |
| C08 | N18 | N17 | C16 | 2.6° | 0.0° |
| C08 | C09 | C10 | N11 | 1.2° | 0.3° |
| C09 | C08 | N18 | N17 | 3.6° | 0.0° |
| C08 | C09 | C10 | C16 | 177.5° | 179.9° |
| C08 | C09 | C10 | N12 | 177.9° | 180.0° |
| C08 | C09 | C16 | N17 | 1.5° | 0.0° |
| C08 | C09 | C16 | C14 | 178.9° | 180.0° |
| N11 | C10 | C09 | N12 | 179.2° | 179.7° |
| N11 | C10 | C09 | C16 | 178.7° | 179.7° |
| N11 | C10 | N12 | N13 | 178.5° | 179.7° |
| C10 | N11 | H15 | H16 | 180.0° | 180.0° |
| N18 | N17 | C16 | C09 | 0.6° | 0.0° |
| N18 | N17 | C16 | C14 | 178.8° | 180.0° |
| C10 | C09 | C16 | N17 | 179.7° | 180.0° |
| C10 | C09 | C16 | C14 | 0.8° | 0.0° |
| C09 | C10 | N12 | N13 | 0.6° | 0.0° |
| C09 | C10 | N11 | H15 | 179.1° | 173.0° |
| C09 | C10 | N11 | H16 | 0.9° | 7.0° |
| C16 | C09 | C10 | N12 | 0.4° | 0.0° |
| C09 | C16 | N17 | C14 | 179.4° | 180.0° |
| C09 | C16 | C14 | N13 | 1.4° | 0.0° |
| C09 | C16 | C14 | O15 | 179.5° | 180.0° |
| C10 | N12 | N13 | C14 | 1.2° | 0.0° |
| N12 | C10 | N11 | H15 | 0.0° | 6.7° |
| N12 | C10 | N11 | H16 | 180.0° | 173.3° |
| C10 | N12 | N13 | H17 | 178.8° | 180.0° |
| N17 | C16 | C14 | N13 | 179.2° | 180.0° |
| N17 | C16 | C14 | O15 | 1.2° | 0.0° |
| C16 | C14 | N13 | N12 | 1.6° | 0.0° |
| C16 | C14 | N13 | O15 | 178.0° | 180.0° |
| C16 | C14 | N13 | H17 | 178.4° | 180.0° |
| N12 | N13 | C14 | H17 | 180.0° | 180.0° |
| N12 | N13 | C14 | O15 | 179.6° | 180.0° |
| O15 | C14 | N13 | H17 | 0.4° | 0.1° |
| H1 | C20 | C21 | H2 | 0.6° | 0.1° |
| H2 | C21 | C22 | H3 | 0.0° | 0.0° |
| H3 | C22 | C23 | H14 | 0.2° | 0.0° |
| H4 | C24 | C23 | H14 | 0.2° | 0.0° |
| H5 | C26 | H6 | H7 | 120.0° | 120.1° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H12 | C03 | C04 | H13 | 0.3° | 0.1° |
