AUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| O03 | C02 | sing | 1.43Å | 1.47Å | |
| O03 | C04 | sing | 1.36Å | 1.45Å | |
| C02 | C16 | sing | 1.51Å | 1.56Å | |
| C09 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | O17 | doub | 1.21Å | 1.22Å | |
| C16 | N18 | sing | 1.35Å | 1.43Å | |
| C05 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.37Å | Aromatic |
| C07 | C10 | sing | 1.48Å | 1.54Å | |
| N18 | C19 | sing | 1.39Å | 1.39Å | |
| N15 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
| N15 | C14 | doub | 1.30Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | N12 | sing | 1.35Å | 1.38Å | Aromatic |
| C11 | N12 | sing | 1.37Å | 1.31Å | Aromatic |
| C19 | N23 | doub | 1.31Å | 1.37Å | Aromatic |
| C19 | N20 | sing | 1.36Å | 1.36Å | Aromatic |
| N12 | C13 | sing | 1.47Å | 1.43Å | |
| N23 | C22 | sing | 1.34Å | 1.34Å | Aromatic |
| N20 | C21 | sing | 1.38Å | 1.31Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.48Å | 1.54Å | |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C30 | sing | 1.40Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | BR1 | sing | 1.89Å | 1.89Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| N20 | H17 | sing | 0.97Å | 1.00Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 113.8° | 109.4° |
| C01 | C02 | C16 | 113.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C01 | C02 | H9 | 106.8° | 109.5° |
| C02 | O03 | C04 | 123.3° | 117.0° |
| O03 | C02 | C16 | 108.7° | 109.5° |
| O03 | C02 | H9 | 107.4° | 109.5° |
| O03 | C04 | C09 | 120.8° | 120.0° |
| O03 | C04 | C05 | 120.2° | 119.9° |
| C02 | C16 | O17 | 119.7° | 120.0° |
| C02 | C16 | N18 | 120.1° | 120.0° |
| C16 | C02 | H9 | 106.3° | 109.5° |
| C04 | C09 | C08 | 120.9° | 120.0° |
| C09 | C04 | C05 | 118.9° | 120.1° |
| C04 | C09 | H13 | 119.6° | 120.0° |
| C09 | C08 | C07 | 120.1° | 120.0° |
| C09 | C08 | H12 | 119.9° | 120.0° |
| C08 | C09 | H13 | 119.6° | 120.0° |
| C04 | C05 | C06 | 120.6° | 120.1° |
| C04 | C05 | H10 | 119.7° | 119.9° |
| C08 | C07 | C06 | 120.2° | 119.8° |
| C08 | C07 | C10 | 116.7° | 120.1° |
| C07 | C08 | H12 | 120.0° | 120.0° |
| O17 | C16 | N18 | 120.2° | 120.0° |
| C16 | N18 | C19 | 120.2° | 120.0° |
| C16 | N18 | H16 | 119.9° | 120.0° |
| C05 | C06 | C07 | 119.4° | 120.0° |
| C06 | C05 | H10 | 119.7° | 120.0° |
| C05 | C06 | H11 | 120.3° | 120.0° |
| C06 | C07 | C10 | 123.2° | 120.1° |
| C07 | C06 | H11 | 120.3° | 120.1° |
| C07 | C10 | N15 | 123.1° | 126.2° |
| C07 | C10 | C11 | 128.4° | 126.2° |
| N18 | C19 | N23 | 128.0° | 125.6° |
| N18 | C19 | N20 | 123.7° | 125.7° |
| C19 | N18 | H16 | 119.9° | 120.0° |
| C10 | N15 | C14 | 107.7° | 109.2° |
| N15 | C10 | C11 | 108.5° | 107.7° |
| N15 | C14 | N12 | 107.7° | 109.0° |
| N15 | C14 | H15 | 126.2° | 125.6° |
| C10 | C11 | N12 | 107.1° | 106.7° |
| C10 | C11 | H14 | 126.5° | 126.6° |
| C14 | N12 | C11 | 109.1° | 107.4° |
| C14 | N12 | C13 | 124.5° | 126.3° |
| N12 | C14 | H15 | 126.1° | 125.4° |
| C11 | N12 | C13 | 126.4° | 126.3° |
| N12 | C11 | H14 | 126.5° | 126.7° |
| N23 | C19 | N20 | 108.3° | 108.7° |
| C19 | N23 | C22 | 107.9° | 109.6° |
| C19 | N20 | C21 | 107.9° | 106.9° |
| C19 | N20 | H17 | 126.0° | 126.5° |
| N12 | C13 | H1 | 109.5° | 109.5° |
| N12 | C13 | H2 | 109.5° | 109.4° |
| N12 | C13 | H3 | 109.4° | 109.5° |
| N23 | C22 | C21 | 106.7° | 108.2° |
| N23 | C22 | H4 | 126.6° | 125.8° |
| N20 | C21 | C22 | 109.1° | 106.6° |
| N20 | C21 | C24 | 122.9° | 126.7° |
| C21 | N20 | H17 | 126.0° | 126.5° |
| C22 | C21 | C24 | 128.1° | 126.7° |
| C21 | C22 | H4 | 126.7° | 126.0° |
| C21 | C24 | C25 | 119.0° | 120.2° |
| C21 | C24 | C30 | 119.4° | 120.1° |
| C25 | C24 | C30 | 121.5° | 119.7° |
| C24 | C25 | C26 | 119.5° | 119.9° |
| C24 | C25 | H19 | 120.3° | 120.0° |
| C24 | C30 | C29 | 118.7° | 119.8° |
| C24 | C30 | H21 | 120.6° | 120.1° |
| C25 | C26 | C27 | 119.5° | 120.1° |
| C25 | C26 | H5 | 120.2° | 119.9° |
| C26 | C25 | H19 | 120.2° | 120.1° |
| C30 | C29 | C27 | 119.8° | 120.2° |
| C30 | C29 | H20 | 120.1° | 119.9° |
| C29 | C30 | H21 | 120.6° | 120.1° |
| C26 | C27 | C29 | 120.9° | 120.3° |
| C26 | C27 | BR1 | 120.2° | 119.9° |
| C27 | C26 | H5 | 120.2° | 119.9° |
| C29 | C27 | BR1 | 118.9° | 119.9° |
| C27 | C29 | H20 | 120.1° | 119.9° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | C16 | 127.4° | 120.0° |
| C01 | C02 | O03 | H9 | 117.9° | 120.0° |
| C01 | C02 | O03 | C04 | 54.8° | 85.1° |
| C01 | C02 | C16 | H9 | 117.1° | 120.0° |
| C01 | C02 | C16 | O17 | 135.8° | 115.0° |
| C01 | C02 | C16 | N18 | 43.8° | 65.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| O03 | C02 | C16 | H9 | 115.3° | 120.0° |
| C02 | O03 | C04 | C09 | 71.7° | 5.7° |
| C02 | O03 | C04 | C05 | 111.7° | 174.5° |
| O03 | C02 | C16 | O17 | 96.6° | 4.9° |
| O03 | C02 | C16 | N18 | 83.8° | 175.0° |
| O03 | C02 | C01 | H6 | 180.0° | 180.0° |
| O03 | C02 | C01 | H7 | 60.0° | 60.0° |
| O03 | C02 | C01 | H8 | 60.0° | 60.0° |
| C04 | O03 | C02 | C16 | 72.6° | 154.9° |
| O03 | C04 | C09 | C05 | 176.7° | 179.7° |
| O03 | C04 | C09 | C08 | 178.7° | 179.7° |
| O03 | C04 | C05 | C06 | 178.5° | 180.0° |
| C04 | O03 | C02 | H9 | 172.7° | 34.9° |
| O03 | C04 | C05 | H10 | 1.5° | 0.0° |
| O03 | C04 | C09 | H13 | 1.3° | 0.0° |
| C02 | C16 | O17 | N18 | 179.6° | 179.9° |
| C02 | C16 | N18 | C19 | 179.9° | 179.9° |
| C16 | C02 | C01 | H6 | 55.1° | 60.0° |
| C16 | C02 | C01 | H7 | 175.1° | 180.0° |
| C16 | C02 | C01 | H8 | 64.9° | 60.0° |
| C02 | C16 | N18 | H16 | 0.1° | 0.0° |
| C04 | C09 | C08 | H13 | 180.0° | 179.7° |
| C04 | C09 | C08 | C07 | 1.3° | 0.6° |
| C09 | C04 | C05 | C06 | 1.8° | 0.3° |
| C09 | C04 | C05 | H10 | 178.3° | 179.8° |
| C04 | C09 | C08 | H12 | 178.7° | 179.8° |
| C08 | C09 | C04 | C05 | 2.0° | 0.5° |
| C09 | C08 | C07 | H12 | 180.0° | 179.7° |
| C09 | C08 | C07 | C06 | 0.3° | 0.3° |
| C09 | C08 | C07 | C10 | 179.4° | 179.8° |
| C04 | C05 | C06 | H10 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.8° | 0.0° |
| C04 | C05 | C06 | H11 | 179.2° | 179.9° |
| C05 | C04 | C09 | H13 | 177.9° | 179.7° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C08 | C07 | C06 | C10 | 179.1° | 179.9° |
| C08 | C07 | C10 | N15 | 17.8° | 179.7° |
| C08 | C07 | C10 | C11 | 162.9° | 0.1° |
| C08 | C07 | C06 | H11 | 180.0° | 179.9° |
| C07 | C08 | C09 | H13 | 178.7° | 179.7° |
| O17 | C16 | N18 | C19 | 0.5° | 0.0° |
| O17 | C16 | C02 | H9 | 18.7° | 125.0° |
| O17 | C16 | N18 | H16 | 179.5° | 179.9° |
| C16 | N18 | C19 | H16 | 180.0° | 179.9° |
| C16 | N18 | C19 | N23 | 26.7° | 180.0° |
| C16 | N18 | C19 | N20 | 154.4° | 0.1° |
| N18 | C16 | C02 | H9 | 160.9° | 55.0° |
| C05 | C06 | C07 | H11 | 180.0° | 179.9° |
| C05 | C06 | C07 | C10 | 179.1° | 180.0° |
| C06 | C07 | C10 | N15 | 161.3° | 0.3° |
| C06 | C07 | C10 | C11 | 18.0° | 180.0° |
| C07 | C06 | C05 | H10 | 179.3° | 180.0° |
| C06 | C07 | C08 | H12 | 179.8° | 180.0° |
| C07 | C10 | N15 | C11 | 179.4° | 179.8° |
| C07 | C10 | N15 | C14 | 179.6° | 179.8° |
| C07 | C10 | C11 | N12 | 179.8° | 180.0° |
| C10 | C07 | C06 | H11 | 0.9° | 0.1° |
| C10 | C07 | C08 | H12 | 0.6° | 0.1° |
| C07 | C10 | C11 | H14 | 0.2° | 0.0° |
| N18 | C19 | N23 | N20 | 179.1° | 180.0° |
| N18 | C19 | N23 | C22 | 179.4° | 180.0° |
| N18 | C19 | N20 | C21 | 179.8° | 179.9° |
| N18 | C19 | N20 | H17 | 0.2° | 0.1° |
| C10 | N15 | C14 | N12 | 0.1° | 0.3° |
| N15 | C10 | C11 | N12 | 0.3° | 0.3° |
| N15 | C10 | C11 | H14 | 179.6° | 179.8° |
| C10 | N15 | C14 | H15 | 179.9° | 179.8° |
| C14 | N15 | C10 | C11 | 0.2° | 0.0° |
| N15 | C14 | N12 | H15 | 180.0° | 179.9° |
| N15 | C14 | N12 | C11 | 0.3° | 0.4° |
| N15 | C14 | N12 | C13 | 179.9° | 180.0° |
| C10 | C11 | N12 | C14 | 0.4° | 0.4° |
| C10 | C11 | N12 | H14 | 180.0° | 180.0° |
| C10 | C11 | N12 | C13 | 179.8° | 180.0° |
| C14 | N12 | C11 | C13 | 179.8° | 179.6° |
| C14 | N12 | C13 | H1 | 180.0° | 89.5° |
| C14 | N12 | C13 | H2 | 60.0° | 30.5° |
| C14 | N12 | C13 | H3 | 60.0° | 150.5° |
| C14 | N12 | C11 | H14 | 179.6° | 179.6° |
| C11 | N12 | C13 | H1 | 0.2° | 90.0° |
| C11 | N12 | C13 | H2 | 119.8° | 150.0° |
| C11 | N12 | C13 | H3 | 120.2° | 30.0° |
| C11 | N12 | C14 | H15 | 179.7° | 179.6° |
| N23 | C19 | N20 | C21 | 0.6° | 0.2° |
| C19 | N23 | C22 | C21 | 0.2° | 0.1° |
| C19 | N23 | C22 | H4 | 179.9° | 179.8° |
| N23 | C19 | N18 | H16 | 153.3° | 0.0° |
| N23 | C19 | N20 | H17 | 179.4° | 179.9° |
| N20 | C19 | N23 | C22 | 0.3° | 0.0° |
| C19 | N20 | C21 | H17 | 180.0° | 179.8° |
| C19 | N20 | C21 | C22 | 0.7° | 0.2° |
| C19 | N20 | C21 | C24 | 179.9° | 179.9° |
| N20 | C19 | N18 | H16 | 25.6° | 180.0° |
| N12 | C13 | H1 | H2 | 120.0° | 120.0° |
| N12 | C13 | H1 | H3 | 120.0° | 120.0° |
| N12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | N12 | C11 | H14 | 0.2° | 0.1° |
| C13 | N12 | C14 | H15 | 0.1° | 0.1° |
| N23 | C22 | C21 | N20 | 0.6° | 0.2° |
| N23 | C22 | C21 | H4 | 180.0° | 179.9° |
| N23 | C22 | C21 | C24 | 179.8° | 180.0° |
| N20 | C21 | C22 | C24 | 179.3° | 179.8° |
| N20 | C21 | C24 | C25 | 30.2° | 179.7° |
| N20 | C21 | C24 | C30 | 150.1° | 0.0° |
| N20 | C21 | C22 | H4 | 179.5° | 179.7° |
| C22 | C21 | C24 | C25 | 150.6° | 0.0° |
| C22 | C21 | C24 | C30 | 29.1° | 179.7° |
| C22 | C21 | N20 | H17 | 179.3° | 180.0° |
| C21 | C24 | C25 | C30 | 179.7° | 179.7° |
| C21 | C24 | C25 | C26 | 179.6° | 180.0° |
| C21 | C24 | C30 | C29 | 179.8° | 179.9° |
| C24 | C21 | C22 | H4 | 0.2° | 0.1° |
| C24 | C21 | N20 | H17 | 0.1° | 0.2° |
| C21 | C24 | C25 | H19 | 0.4° | 0.0° |
| C21 | C24 | C30 | H21 | 0.2° | 0.0° |
| C24 | C25 | C26 | H19 | 180.0° | 180.0° |
| C25 | C24 | C30 | C29 | 0.5° | 0.2° |
| C24 | C25 | C26 | C27 | 0.5° | 0.0° |
| C24 | C25 | C26 | H5 | 179.5° | 179.7° |
| C25 | C24 | C30 | H21 | 179.5° | 179.7° |
| C30 | C24 | C25 | C26 | 0.7° | 0.2° |
| C24 | C30 | C29 | H21 | 180.0° | 179.9° |
| C24 | C30 | C29 | C27 | 0.0° | 0.0° |
| C30 | C24 | C25 | H19 | 179.3° | 179.8° |
| C24 | C30 | C29 | H20 | 180.0° | 179.7° |
| C25 | C26 | C27 | H5 | 180.0° | 179.7° |
| C25 | C26 | C27 | C29 | 0.0° | 0.2° |
| C25 | C26 | C27 | BR1 | 179.7° | 179.7° |
| C30 | C29 | C27 | C26 | 0.2° | 0.2° |
| C30 | C29 | C27 | H20 | 180.0° | 179.7° |
| C30 | C29 | C27 | BR1 | 179.9° | 179.7° |
| C26 | C27 | C29 | BR1 | 179.7° | 179.9° |
| C27 | C26 | C25 | H19 | 179.5° | 180.0° |
| C26 | C27 | C29 | H20 | 179.8° | 180.0° |
| C29 | C27 | C26 | H5 | 180.0° | 179.9° |
| C27 | C29 | C30 | H21 | 180.0° | 179.9° |
| BR1 | C27 | C26 | H5 | 0.3° | 0.0° |
| BR1 | C27 | C29 | H20 | 0.1° | 0.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H5 | C26 | C25 | H19 | 0.5° | 0.3° |
| H6 | C01 | H7 | H8 | 119.9° | 120.0° |
| H6 | C01 | C02 | H9 | 61.7° | 60.0° |
| H7 | C01 | C02 | H9 | 58.3° | 60.0° |
| H8 | C01 | C02 | H9 | 178.3° | 180.0° |
| H10 | C05 | C06 | H11 | 0.8° | 0.1° |
| H12 | C08 | C09 | H13 | 1.3° | 0.0° |
| H20 | C29 | C30 | H21 | 0.0° | 0.3° |






