A1LU9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C01 | sing | 1.51Å | 1.52Å | |
| O03 | C01 | doub | 1.21Å | 1.17Å | |
| C01 | C02 | sing | 1.46Å | 1.52Å | |
| C02 | C05 | doub | 1.38Å | 1.37Å | Aromatic |
| C02 | O08 | sing | 1.35Å | 1.36Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.35Å | Aromatic |
| O08 | C07 | sing | 1.34Å | 1.36Å | Aromatic |
| C06 | C07 | doub | 1.37Å | 1.37Å | Aromatic |
| C07 | C09 | sing | 1.47Å | 1.52Å | |
| C09 | N11 | sing | 1.35Å | 1.45Å | |
| C09 | O10 | doub | 1.22Å | 1.19Å | |
| N11 | C12 | sing | 1.40Å | 1.45Å | |
| C12 | C13 | doub | 1.39Å | 1.53Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.53Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.52Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.53Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.53Å | Aromatic |
| C15 | N18 | sing | 1.40Å | 1.44Å | |
| O20 | C19 | doub | 1.21Å | 1.19Å | |
| N18 | C19 | sing | 1.35Å | 1.45Å | |
| C19 | C21 | sing | 1.51Å | 1.52Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C01 | O03 | 118.6° | 120.0° |
| C04 | C01 | C02 | 121.7° | 120.0° |
| C01 | C04 | H6 | 109.5° | 109.5° |
| C01 | C04 | H7 | 109.5° | 109.5° |
| C01 | C04 | H8 | 109.4° | 109.5° |
| O03 | C01 | C02 | 119.7° | 120.0° |
| C01 | C02 | C05 | 126.0° | 125.9° |
| C01 | C02 | O08 | 125.6° | 126.0° |
| C05 | C02 | O08 | 108.3° | 108.1° |
| C02 | C05 | C06 | 107.9° | 106.7° |
| C02 | C05 | H9 | 126.0° | 126.6° |
| C02 | O08 | C07 | 107.6° | 109.5° |
| C05 | C06 | C07 | 107.8° | 107.1° |
| C06 | C05 | H9 | 126.0° | 126.7° |
| C05 | C06 | H10 | 126.1° | 126.4° |
| O08 | C07 | C06 | 108.3° | 108.6° |
| O08 | C07 | C09 | 125.4° | 125.7° |
| C06 | C07 | C09 | 126.2° | 125.7° |
| C07 | C06 | H10 | 126.1° | 126.5° |
| C07 | C09 | N11 | 117.6° | 120.0° |
| C07 | C09 | O10 | 120.1° | 120.0° |
| N11 | C09 | O10 | 122.3° | 120.0° |
| C09 | N11 | C12 | 123.8° | 120.0° |
| C09 | N11 | H11 | 118.1° | 120.0° |
| N11 | C12 | C13 | 119.5° | 120.0° |
| N11 | C12 | C17 | 120.5° | 120.0° |
| C12 | N11 | H11 | 118.1° | 120.0° |
| C13 | C12 | C17 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H1 | 120.0° | 120.0° |
| C12 | C17 | C16 | 120.0° | 120.0° |
| C12 | C17 | H2 | 120.0° | 120.1° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | H1 | 119.9° | 120.0° |
| C13 | C14 | H12 | 120.1° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | H2 | 120.0° | 119.9° |
| C17 | C16 | H13 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | N18 | 120.2° | 120.0° |
| C15 | C14 | H12 | 120.1° | 120.0° |
| C16 | C15 | N18 | 119.7° | 120.0° |
| C15 | C16 | H13 | 120.0° | 120.0° |
| C15 | N18 | C19 | 118.7° | 120.0° |
| C15 | N18 | H14 | 120.6° | 120.0° |
| O20 | C19 | N18 | 120.1° | 120.0° |
| O20 | C19 | C21 | 119.7° | 120.0° |
| N18 | C19 | C21 | 120.2° | 120.0° |
| C19 | N18 | H14 | 120.7° | 120.0° |
| C19 | C21 | H3 | 109.5° | 109.5° |
| C19 | C21 | H4 | 109.5° | 109.5° |
| C19 | C21 | H5 | 109.5° | 109.5° |
| H3 | C21 | H4 | 109.4° | 109.5° |
| H3 | C21 | H5 | 109.4° | 109.4° |
| H4 | C21 | H5 | 109.5° | 109.4° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H6 | C04 | H8 | 109.5° | 109.4° |
| H7 | C04 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C01 | O03 | C02 | 177.7° | 180.0° |
| C04 | C01 | C02 | C05 | 9.0° | 180.0° |
| C04 | C01 | C02 | O08 | 173.3° | 0.3° |
| C01 | C04 | H6 | H7 | 120.0° | 120.1° |
| C01 | C04 | H6 | H8 | 120.0° | 120.0° |
| C01 | C04 | H7 | H8 | 120.0° | 120.0° |
| O03 | C01 | C02 | C05 | 168.6° | 0.0° |
| O03 | C01 | C02 | O08 | 9.1° | 179.8° |
| O03 | C01 | C04 | H6 | 0.0° | 120.0° |
| O03 | C01 | C04 | H7 | 120.0° | 0.0° |
| O03 | C01 | C04 | H8 | 120.0° | 120.0° |
| C01 | C02 | C05 | O08 | 178.0° | 179.8° |
| C01 | C02 | C05 | C06 | 179.1° | 180.0° |
| C01 | C02 | O08 | C07 | 179.0° | 179.8° |
| C02 | C01 | C04 | H6 | 177.6° | 60.0° |
| C02 | C01 | C04 | H7 | 62.4° | 180.0° |
| C02 | C01 | C04 | H8 | 57.6° | 60.0° |
| C01 | C02 | C05 | H9 | 1.0° | 0.0° |
| C02 | C05 | C06 | H9 | 180.0° | 180.0° |
| C05 | C02 | O08 | C07 | 0.9° | 0.4° |
| C02 | C05 | C06 | C07 | 0.7° | 0.1° |
| C02 | C05 | C06 | H10 | 179.2° | 180.0° |
| O08 | C02 | C05 | C06 | 1.0° | 0.2° |
| C02 | O08 | C07 | C06 | 0.5° | 0.4° |
| C02 | O08 | C07 | C09 | 179.4° | 179.9° |
| O08 | C02 | C05 | H9 | 179.0° | 179.8° |
| C05 | C06 | C07 | O08 | 0.1° | 0.3° |
| C05 | C06 | C07 | H10 | 180.0° | 179.9° |
| C05 | C06 | C07 | C09 | 179.9° | 180.0° |
| O08 | C07 | C06 | C09 | 179.9° | 179.7° |
| O08 | C07 | C09 | N11 | 12.9° | 0.3° |
| O08 | C07 | C09 | O10 | 167.5° | 179.7° |
| O08 | C07 | C06 | H10 | 179.8° | 179.8° |
| C06 | C07 | C09 | N11 | 167.0° | 179.9° |
| C06 | C07 | C09 | O10 | 12.6° | 0.1° |
| C07 | C06 | C05 | H9 | 179.3° | 180.0° |
| C07 | C09 | N11 | O10 | 179.6° | 180.0° |
| C07 | C09 | N11 | C12 | 179.9° | 175.5° |
| C09 | C07 | C06 | H10 | 0.1° | 0.1° |
| C07 | C09 | N11 | H11 | 0.1° | 4.6° |
| C09 | N11 | C12 | H11 | 180.0° | 179.9° |
| C09 | N11 | C12 | C13 | 118.0° | 144.2° |
| C09 | N11 | C12 | C17 | 62.8° | 35.8° |
| O10 | C09 | N11 | C12 | 0.3° | 4.5° |
| O10 | C09 | N11 | H11 | 179.7° | 175.4° |
| N11 | C12 | C13 | C17 | 179.2° | 180.0° |
| N11 | C12 | C13 | C14 | 179.4° | 180.0° |
| N11 | C12 | C17 | C16 | 179.4° | 179.4° |
| N11 | C12 | C13 | H1 | 0.6° | 0.3° |
| N11 | C12 | C17 | H2 | 0.6° | 0.3° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C13 | C12 | C17 | C16 | 0.2° | 0.5° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C17 | H2 | 179.8° | 179.7° |
| C13 | C12 | N11 | H11 | 62.0° | 35.8° |
| C12 | C13 | C14 | H12 | 179.9° | 179.7° |
| C17 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C17 | C16 | H2 | 180.0° | 179.1° |
| C12 | C17 | C16 | C15 | 0.0° | 0.9° |
| C17 | C12 | C13 | H1 | 179.8° | 179.7° |
| C17 | C12 | N11 | H11 | 117.2° | 144.1° |
| C12 | C17 | C16 | H13 | 180.0° | 179.2° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | N18 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.6° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | N18 | 179.7° | 179.4° |
| C14 | C15 | C16 | N18 | 179.6° | 180.0° |
| C14 | C15 | N18 | C19 | 90.5° | 35.8° |
| C15 | C14 | C13 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | H13 | 179.9° | 179.5° |
| C14 | C15 | N18 | H14 | 89.5° | 144.1° |
| C16 | C15 | N18 | C19 | 89.1° | 144.2° |
| C15 | C16 | C17 | H2 | 180.0° | 180.0° |
| C16 | C15 | C14 | H12 | 179.9° | 180.0° |
| C16 | C15 | N18 | H14 | 90.9° | 35.9° |
| C15 | N18 | C19 | O20 | 0.1° | 4.5° |
| C15 | N18 | C19 | H14 | 180.0° | 179.9° |
| C15 | N18 | C19 | C21 | 179.9° | 175.5° |
| N18 | C15 | C14 | H12 | 0.3° | 0.0° |
| N18 | C15 | C16 | H13 | 0.3° | 0.5° |
| O20 | C19 | N18 | C21 | 180.0° | 179.9° |
| O20 | C19 | C21 | H3 | 0.0° | 179.9° |
| O20 | C19 | C21 | H4 | 120.0° | 60.0° |
| O20 | C19 | C21 | H5 | 120.0° | 60.0° |
| O20 | C19 | N18 | H14 | 179.9° | 175.5° |
| N18 | C19 | C21 | H3 | 180.0° | 0.0° |
| N18 | C19 | C21 | H4 | 60.0° | 120.1° |
| N18 | C19 | C21 | H5 | 60.0° | 120.0° |
| C19 | C21 | H3 | H4 | 120.0° | 120.1° |
| C19 | C21 | H3 | H5 | 120.0° | 120.0° |
| C19 | C21 | H4 | H5 | 120.0° | 120.0° |
| C21 | C19 | N18 | H14 | 0.1° | 4.6° |
| H1 | C13 | C14 | H12 | 0.1° | 0.1° |
| H2 | C17 | C16 | H13 | 0.0° | 0.1° |
| H3 | C21 | H4 | H5 | 119.9° | 120.0° |
| H6 | C04 | H7 | H8 | 120.0° | 119.9° |
| H9 | C05 | C06 | H10 | 0.7° | 0.0° |
