AUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C15 | sing | 1.74Å | 1.76Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C09 | sing | 1.48Å | 1.51Å | |
| N19 | C08 | sing | 1.38Å | 1.43Å | |
| C09 | C08 | doub | 1.41Å | 1.42Å | Aromatic |
| C09 | N10 | sing | 1.32Å | 1.35Å | Aromatic |
| C08 | N07 | sing | 1.32Å | 1.37Å | Aromatic |
| N10 | C05 | doub | 1.33Å | 1.35Å | Aromatic |
| N07 | C04 | doub | 1.34Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.42Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.42Å | 1.43Å | Aromatic |
| N17 | C06 | sing | 1.38Å | 1.40Å | |
| C04 | N03 | sing | 1.34Å | 1.39Å | Aromatic |
| C06 | N01 | doub | 1.32Å | 1.34Å | Aromatic |
| N03 | C02 | doub | 1.32Å | 1.34Å | Aromatic |
| N01 | C02 | sing | 1.33Å | 1.33Å | Aromatic |
| C02 | N18 | sing | 1.38Å | 1.41Å | |
| 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) |
| CL | C15 | C14 | 124.5° | 119.9° |
| CL | C15 | C16 | 116.5° | 120.0° |
| C14 | C15 | C16 | 119.0° | 120.1° |
| C15 | C14 | C13 | 119.4° | 120.2° |
| C15 | C14 | H3 | 120.3° | 119.9° |
| C15 | C16 | C11 | 122.1° | 119.8° |
| C15 | C16 | H4 | 118.9° | 120.1° |
| C14 | C13 | C12 | 120.9° | 120.2° |
| C14 | C13 | H2 | 119.5° | 119.9° |
| C13 | C14 | H3 | 120.3° | 119.9° |
| C16 | C11 | C12 | 119.2° | 119.8° |
| C16 | C11 | C09 | 112.5° | 120.1° |
| C11 | C16 | H4 | 119.0° | 120.1° |
| C13 | C12 | C11 | 119.3° | 119.8° |
| C13 | C12 | H1 | 120.4° | 120.1° |
| C12 | C13 | H2 | 119.5° | 119.9° |
| C12 | C11 | C09 | 128.1° | 120.1° |
| C11 | C12 | H1 | 120.3° | 120.1° |
| C11 | C09 | C08 | 121.6° | 119.8° |
| C11 | C09 | N10 | 117.4° | 119.8° |
| N19 | C08 | C09 | 123.2° | 119.8° |
| N19 | C08 | N07 | 119.3° | 119.8° |
| C08 | N19 | H9 | 109.5° | 120.0° |
| C08 | N19 | H10 | 109.4° | 120.1° |
| C08 | C09 | N10 | 120.7° | 120.3° |
| C09 | C08 | N07 | 117.5° | 120.4° |
| C09 | N10 | C05 | 121.0° | 119.6° |
| C08 | N07 | C04 | 120.9° | 119.7° |
| N10 | C05 | C04 | 120.5° | 120.2° |
| N10 | C05 | C06 | 119.3° | 121.6° |
| N07 | C04 | C05 | 119.3° | 119.7° |
| N07 | C04 | N03 | 123.5° | 121.5° |
| C04 | C05 | C06 | 120.2° | 118.2° |
| C05 | C04 | N03 | 117.2° | 118.8° |
| C05 | C06 | N17 | 117.5° | 120.8° |
| C05 | C06 | N01 | 119.0° | 118.5° |
| N17 | C06 | N01 | 123.6° | 120.8° |
| C06 | N17 | H5 | 109.5° | 120.0° |
| C06 | N17 | H6 | 109.5° | 120.0° |
| C04 | N03 | C02 | 120.6° | 120.6° |
| C06 | N01 | C02 | 120.2° | 121.4° |
| N03 | C02 | N01 | 122.9° | 122.7° |
| N03 | C02 | N18 | 119.1° | 118.6° |
| N01 | C02 | N18 | 118.0° | 118.7° |
| C02 | N18 | H7 | 109.5° | 120.0° |
| C02 | N18 | H8 | 109.5° | 120.0° |
| H5 | N17 | H6 | 109.5° | 120.0° |
| H7 | N18 | H8 | 109.4° | 120.0° |
| H9 | N19 | H10 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C15 | C14 | C16 | 179.7° | 179.7° |
| CL | C15 | C14 | C13 | 179.9° | 179.9° |
| CL | C15 | C16 | C11 | 179.0° | 179.7° |
| CL | C15 | C14 | H3 | 0.1° | 0.1° |
| CL | C15 | C16 | H4 | 1.0° | 0.3° |
| C15 | C14 | C13 | H3 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.8° | 0.6° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H2 | 179.9° | 180.0° |
| C14 | C15 | C16 | H4 | 179.3° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.4° |
| C15 | C16 | C11 | H4 | 180.0° | 179.4° |
| C15 | C16 | C11 | C12 | 2.3° | 0.6° |
| C15 | C16 | C11 | C09 | 177.9° | 179.7° |
| C16 | C15 | C14 | H3 | 179.6° | 179.8° |
| C14 | C13 | C12 | H2 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 1.5° | 0.1° |
| C14 | C13 | C12 | H1 | 178.5° | 180.0° |
| C16 | C11 | C12 | C13 | 2.6° | 0.3° |
| C16 | C11 | C12 | C09 | 174.8° | 179.8° |
| C16 | C11 | C09 | C08 | 128.3° | 136.2° |
| C16 | C11 | C09 | N10 | 45.5° | 43.9° |
| C16 | C11 | C12 | H1 | 177.3° | 179.7° |
| C13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | C09 | 177.4° | 179.9° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C11 | C09 | C08 | 46.8° | 44.1° |
| C12 | C11 | C09 | N10 | 139.4° | 135.9° |
| C11 | C12 | C13 | H2 | 178.5° | 180.0° |
| C12 | C11 | C16 | H4 | 177.7° | 180.0° |
| C11 | C09 | C08 | N19 | 4.9° | 0.1° |
| C11 | C09 | C08 | N10 | 173.6° | 179.9° |
| C11 | C09 | C08 | N07 | 176.5° | 180.0° |
| C11 | C09 | N10 | C05 | 177.0° | 179.9° |
| C09 | C11 | C12 | H1 | 2.5° | 0.0° |
| C09 | C11 | C16 | H4 | 2.1° | 0.3° |
| N19 | C08 | C09 | N07 | 178.5° | 179.9° |
| N19 | C08 | C09 | N10 | 178.6° | 179.9° |
| N19 | C08 | N07 | C04 | 179.7° | 180.0° |
| C08 | N19 | H9 | H10 | 120.0° | 179.9° |
| C08 | C09 | N10 | C05 | 3.1° | 0.2° |
| C09 | C08 | N07 | C04 | 1.2° | 0.1° |
| C09 | C08 | N19 | H9 | 178.5° | 171.2° |
| C09 | C08 | N19 | H10 | 58.5° | 8.9° |
| N10 | C09 | C08 | N07 | 2.9° | 0.0° |
| C09 | N10 | C05 | C04 | 1.4° | 0.2° |
| C09 | N10 | C05 | C06 | 177.8° | 179.9° |
| C08 | N07 | C04 | C05 | 0.4° | 0.1° |
| C08 | N07 | C04 | N03 | 179.5° | 179.9° |
| N07 | C08 | N19 | H9 | 0.0° | 8.7° |
| N07 | C08 | N19 | H10 | 120.0° | 171.2° |
| N10 | C05 | C04 | N07 | 0.4° | 0.0° |
| N10 | C05 | C04 | C06 | 179.2° | 180.0° |
| N10 | C05 | C06 | N17 | 0.1° | 0.1° |
| N10 | C05 | C04 | N03 | 179.5° | 179.9° |
| N10 | C05 | C06 | N01 | 179.6° | 179.9° |
| N07 | C04 | C05 | N03 | 179.9° | 180.0° |
| N07 | C04 | C05 | C06 | 179.6° | 180.0° |
| N07 | C04 | N03 | C02 | 179.7° | 180.0° |
| C04 | C05 | C06 | N17 | 179.3° | 180.0° |
| C04 | C05 | C06 | N01 | 0.4° | 0.0° |
| C05 | C04 | N03 | C02 | 0.2° | 0.0° |
| C05 | C06 | N17 | N01 | 179.7° | 180.0° |
| C06 | C05 | C04 | N03 | 0.3° | 0.0° |
| C05 | C06 | N01 | C02 | 0.4° | 0.0° |
| C05 | C06 | N17 | H5 | 179.7° | 0.1° |
| C05 | C06 | N17 | H6 | 60.3° | 179.9° |
| N17 | C06 | N01 | C02 | 179.3° | 179.9° |
| C06 | N17 | H5 | H6 | 120.0° | 179.9° |
| C04 | N03 | C02 | N01 | 0.1° | 0.1° |
| C04 | N03 | C02 | N18 | 179.9° | 180.0° |
| C06 | N01 | C02 | N03 | 0.2° | 0.1° |
| C06 | N01 | C02 | N18 | 179.8° | 180.0° |
| N01 | C06 | N17 | H5 | 0.0° | 180.0° |
| N01 | C06 | N17 | H6 | 120.0° | 0.1° |
| N03 | C02 | N01 | N18 | 180.0° | 180.0° |
| N03 | C02 | N18 | H7 | 0.0° | 180.0° |
| N03 | C02 | N18 | H8 | 120.0° | 0.0° |
| N01 | C02 | N18 | H7 | 180.0° | 0.0° |
| N01 | C02 | N18 | H8 | 60.0° | 180.0° |
| C02 | N18 | H7 | H8 | 120.0° | 180.0° |
| H1 | C12 | C13 | H2 | 1.5° | 0.1° |
| H2 | C13 | C14 | H3 | 0.0° | 0.1° |
