AUG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C15 | sing | 1.89Å | 1.95Å | |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.48Å | 1.52Å | |
| N19 | C08 | sing | 1.38Å | 1.42Å | |
| C09 | C08 | doub | 1.41Å | 1.44Å | Aromatic |
| C09 | N10 | sing | 1.32Å | 1.36Å | Aromatic |
| C08 | N07 | sing | 1.32Å | 1.37Å | Aromatic |
| N10 | C05 | doub | 1.33Å | 1.37Å | Aromatic |
| N07 | C04 | doub | 1.34Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.42Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.42Å | 1.44Å | Aromatic |
| N17 | C06 | sing | 1.38Å | 1.42Å | |
| C04 | N03 | sing | 1.34Å | 1.39Å | Aromatic |
| C06 | N01 | doub | 1.32Å | 1.36Å | Aromatic |
| N03 | C02 | doub | 1.32Å | 1.33Å | Aromatic |
| N01 | C02 | sing | 1.33Å | 1.35Å | Aromatic |
| C02 | N18 | sing | 1.38Å | 1.42Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| N17 | H5 | sing | 0.97Å | 1.00Å | |
| N17 | H6 | sing | 0.97Å | 1.00Å | |
| N18 | H7 | sing | 0.97Å | 1.00Å | |
| N18 | H8 | sing | 0.97Å | 1.00Å | |
| N19 | H9 | sing | 0.97Å | 1.00Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C15 | C14 | 126.1° | 119.9° |
| BR | C15 | C16 | 116.0° | 120.0° |
| C14 | C15 | C16 | 117.9° | 120.1° |
| C15 | C14 | C13 | 120.8° | 120.3° |
| C15 | C14 | H3 | 119.6° | 119.8° |
| C15 | C16 | C11 | 122.0° | 119.9° |
| C15 | C16 | H4 | 119.0° | 120.1° |
| C14 | C13 | C12 | 119.9° | 120.1° |
| C14 | C13 | H2 | 120.0° | 120.0° |
| C13 | C14 | H3 | 119.6° | 119.9° |
| C16 | C11 | C12 | 119.7° | 119.8° |
| C16 | C11 | C09 | 114.3° | 120.2° |
| C11 | C16 | H4 | 119.0° | 120.1° |
| C13 | C12 | C11 | 119.6° | 119.9° |
| C13 | C12 | H1 | 120.2° | 120.0° |
| C12 | C13 | H2 | 120.1° | 119.9° |
| C12 | C11 | C09 | 125.9° | 120.1° |
| C11 | C12 | H1 | 120.2° | 120.1° |
| C11 | C09 | C08 | 126.8° | 119.9° |
| C11 | C09 | N10 | 114.1° | 119.8° |
| N19 | C08 | C09 | 123.7° | 119.8° |
| N19 | C08 | N07 | 117.2° | 119.8° |
| C08 | N19 | H9 | 109.5° | 120.0° |
| C08 | N19 | H10 | 109.5° | 120.0° |
| C08 | C09 | N10 | 118.9° | 120.3° |
| C09 | C08 | N07 | 119.1° | 120.4° |
| C09 | N10 | C05 | 121.6° | 119.7° |
| C08 | N07 | C04 | 120.8° | 119.6° |
| N10 | C05 | C04 | 120.2° | 120.1° |
| N10 | C05 | C06 | 120.6° | 121.7° |
| N07 | C04 | C05 | 119.3° | 119.8° |
| N07 | C04 | N03 | 121.0° | 121.5° |
| C04 | C05 | C06 | 119.2° | 118.2° |
| C05 | C04 | N03 | 119.7° | 118.7° |
| C05 | C06 | N17 | 118.3° | 120.8° |
| C05 | C06 | N01 | 116.9° | 118.4° |
| N17 | C06 | N01 | 124.8° | 120.8° |
| C06 | N17 | H5 | 109.5° | 120.0° |
| C06 | N17 | H6 | 109.5° | 120.0° |
| C04 | N03 | C02 | 119.5° | 120.6° |
| C06 | N01 | C02 | 122.7° | 121.3° |
| N03 | C02 | N01 | 122.0° | 122.7° |
| N03 | C02 | N18 | 117.5° | 118.6° |
| N01 | C02 | N18 | 120.4° | 118.6° |
| C02 | N18 | H7 | 109.5° | 120.0° |
| C02 | N18 | H8 | 109.5° | 120.0° |
| H5 | N17 | H6 | 109.5° | 120.0° |
| H7 | N18 | H8 | 109.5° | 120.0° |
| H9 | N19 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C15 | C14 | C16 | 179.6° | 179.8° |
| BR | C15 | C14 | C13 | 180.0° | 180.0° |
| BR | C15 | C16 | C11 | 179.6° | 179.7° |
| BR | C15 | C14 | H3 | 0.0° | 0.0° |
| BR | C15 | C16 | H4 | 0.4° | 0.3° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.5° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H2 | 179.9° | 180.0° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.2° |
| C15 | C16 | C11 | H4 | 180.0° | 179.4° |
| C15 | C16 | C11 | C12 | 0.8° | 0.5° |
| C15 | C16 | C11 | C09 | 178.5° | 179.8° |
| C16 | C15 | C14 | H3 | 179.5° | 179.7° |
| C14 | C13 | C12 | H2 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.8° | 0.1° |
| C14 | C13 | C12 | H1 | 179.2° | 180.0° |
| C16 | C11 | C12 | C13 | 1.2° | 0.2° |
| C16 | C11 | C12 | C09 | 177.3° | 179.7° |
| C16 | C11 | C09 | C08 | 128.4° | 136.2° |
| C16 | C11 | C09 | N10 | 46.8° | 43.7° |
| C16 | C11 | C12 | H1 | 178.8° | 179.7° |
| C13 | C12 | C11 | H1 | 180.0° | 179.9° |
| C13 | C12 | C11 | C09 | 178.5° | 179.9° |
| C12 | C13 | C14 | H3 | 179.9° | 180.0° |
| C12 | C11 | C09 | C08 | 49.1° | 44.1° |
| C12 | C11 | C09 | N10 | 135.8° | 136.0° |
| C11 | C12 | C13 | H2 | 179.2° | 180.0° |
| C12 | C11 | C16 | H4 | 179.1° | 180.0° |
| C11 | C09 | C08 | N19 | 4.1° | 0.1° |
| C11 | C09 | C08 | N10 | 175.0° | 179.9° |
| C11 | C09 | C08 | N07 | 176.8° | 180.0° |
| C11 | C09 | N10 | C05 | 177.2° | 179.9° |
| C09 | C11 | C12 | H1 | 1.5° | 0.0° |
| C09 | C11 | C16 | H4 | 1.5° | 0.3° |
| N19 | C08 | C09 | N07 | 179.1° | 180.0° |
| N19 | C08 | C09 | N10 | 179.1° | 180.0° |
| N19 | C08 | N07 | C04 | 179.7° | 179.9° |
| C08 | N19 | H9 | H10 | 120.0° | 179.9° |
| C08 | C09 | N10 | C05 | 1.6° | 0.0° |
| C09 | C08 | N07 | C04 | 1.1° | 0.1° |
| C09 | C08 | N19 | H9 | 179.1° | 171.2° |
| C09 | C08 | N19 | H10 | 59.1° | 8.9° |
| N10 | C09 | C08 | N07 | 1.8° | 0.0° |
| C09 | N10 | C05 | C04 | 0.7° | 0.0° |
| C09 | N10 | C05 | C06 | 178.7° | 180.0° |
| C08 | N07 | C04 | C05 | 0.2° | 0.1° |
| C08 | N07 | C04 | N03 | 179.3° | 180.0° |
| N07 | C08 | N19 | H9 | 0.0° | 8.8° |
| N07 | C08 | N19 | H10 | 120.0° | 171.1° |
| N10 | C05 | C04 | N07 | 0.1° | 0.1° |
| N10 | C05 | C04 | C06 | 179.4° | 179.9° |
| N10 | C05 | C06 | N17 | 0.4° | 0.0° |
| N10 | C05 | C04 | N03 | 179.1° | 180.0° |
| N10 | C05 | C06 | N01 | 179.3° | 180.0° |
| N07 | C04 | C05 | N03 | 179.2° | 179.9° |
| N07 | C04 | C05 | C06 | 179.4° | 180.0° |
| N07 | C04 | N03 | C02 | 179.5° | 180.0° |
| C04 | C05 | C06 | N17 | 179.7° | 180.0° |
| C04 | C05 | C06 | N01 | 0.0° | 0.1° |
| C05 | C04 | N03 | C02 | 0.4° | 0.1° |
| C05 | C06 | N17 | N01 | 179.7° | 179.9° |
| C06 | C05 | C04 | N03 | 0.3° | 0.1° |
| C05 | C06 | N01 | C02 | 0.2° | 0.0° |
| C05 | C06 | N17 | H5 | 179.7° | 0.0° |
| C05 | C06 | N17 | H6 | 60.3° | 180.0° |
| N17 | C06 | N01 | C02 | 179.5° | 180.0° |
| C06 | N17 | H5 | H6 | 120.0° | 180.0° |
| C04 | N03 | C02 | N01 | 0.2° | 0.0° |
| C04 | N03 | C02 | N18 | 179.9° | 179.9° |
| C06 | N01 | C02 | N03 | 0.1° | 0.0° |
| C06 | N01 | C02 | N18 | 179.6° | 180.0° |
| N01 | C06 | N17 | H5 | 0.0° | 179.9° |
| N01 | C06 | N17 | H6 | 120.0° | 0.0° |
| N03 | C02 | N01 | N18 | 179.7° | 180.0° |
| N03 | C02 | N18 | H7 | 0.0° | 180.0° |
| N03 | C02 | N18 | H8 | 120.0° | 0.0° |
| N01 | C02 | N18 | H7 | 179.7° | 0.0° |
| N01 | C02 | N18 | H8 | 60.3° | 180.0° |
| C02 | N18 | H7 | H8 | 120.0° | 180.0° |
| H1 | C12 | C13 | H2 | 0.8° | 0.1° |
| H2 | C13 | C14 | H3 | 0.1° | 0.1° |
