A1LWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C06 | doub | 1.36Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.41Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.46Å | 1.41Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.37Å | Aromatic |
| O20 | C07 | sing | 1.35Å | 1.40Å | |
| C03 | C04 | sing | 1.39Å | 1.42Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | N09 | sing | 1.38Å | 1.37Å | Aromatic |
| C08 | N09 | sing | 1.38Å | 1.33Å | Aromatic |
| C08 | C10 | sing | 1.41Å | 1.52Å | |
| N11 | C10 | doub | 1.31Å | 1.45Å | |
| N11 | C12 | sing | 1.36Å | 1.52Å | |
| C10 | C18 | sing | 1.50Å | 1.47Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | O19 | doub | 1.21Å | 1.18Å | |
| C18 | C17 | sing | 1.48Å | 1.51Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| N09 | H9 | sing | 0.97Å | 1.00Å | |
| O20 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 120.0° | 120.5° |
| C01 | C06 | C05 | 119.6° | 119.8° |
| C06 | C01 | H1 | 120.0° | 119.8° |
| C01 | C06 | H4 | 120.2° | 120.1° |
| C01 | C02 | C03 | 120.4° | 120.7° |
| C02 | C01 | H1 | 120.0° | 119.7° |
| C01 | C02 | H2 | 119.8° | 119.7° |
| C06 | C05 | C07 | 133.9° | 133.5° |
| C06 | C05 | C04 | 120.5° | 119.9° |
| C05 | C06 | H4 | 120.2° | 120.1° |
| C02 | C03 | C04 | 119.8° | 119.9° |
| C03 | C02 | H2 | 119.9° | 119.6° |
| C02 | C03 | H3 | 120.1° | 120.0° |
| C07 | C05 | C04 | 105.5° | 106.6° |
| C05 | C07 | O20 | 127.4° | 126.7° |
| C05 | C07 | C08 | 107.9° | 106.6° |
| C05 | C04 | C03 | 119.7° | 119.2° |
| C05 | C04 | N09 | 109.1° | 108.0° |
| O20 | C07 | C08 | 124.8° | 126.7° |
| C07 | O20 | H10 | 109.5° | 114.0° |
| C03 | C04 | N09 | 131.2° | 132.8° |
| C04 | C03 | H3 | 120.1° | 120.1° |
| C07 | C08 | N09 | 108.6° | 108.8° |
| C07 | C08 | C10 | 123.7° | 125.6° |
| C04 | N09 | C08 | 108.9° | 110.0° |
| C04 | N09 | H9 | 125.6° | 125.0° |
| N09 | C08 | C10 | 127.6° | 125.6° |
| C08 | N09 | H9 | 125.5° | 125.0° |
| C08 | C10 | N11 | 125.4° | 126.1° |
| C08 | C10 | C18 | 125.8° | 126.1° |
| C10 | N11 | C12 | 107.7° | 112.7° |
| N11 | C10 | C18 | 108.7° | 107.9° |
| N11 | C12 | C13 | 131.7° | 131.7° |
| N11 | C12 | C17 | 108.1° | 109.6° |
| C10 | C18 | O19 | 125.5° | 127.9° |
| C10 | C18 | C17 | 107.4° | 104.0° |
| C13 | C12 | C17 | 120.2° | 118.8° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C12 | C13 | H5 | 120.1° | 119.9° |
| C12 | C17 | C18 | 108.1° | 105.8° |
| C12 | C17 | C16 | 119.9° | 120.5° |
| C13 | C14 | C15 | 119.9° | 120.8° |
| C14 | C13 | H5 | 120.1° | 120.0° |
| C13 | C14 | H6 | 120.0° | 119.6° |
| O19 | C18 | C17 | 127.1° | 128.0° |
| C18 | C17 | C16 | 132.0° | 133.8° |
| C17 | C16 | C15 | 119.7° | 119.7° |
| C17 | C16 | H8 | 120.2° | 120.1° |
| C14 | C15 | C16 | 120.4° | 120.2° |
| C15 | C14 | H6 | 120.1° | 119.6° |
| C14 | C15 | H7 | 119.8° | 120.0° |
| C16 | C15 | H7 | 119.8° | 119.9° |
| C15 | C16 | H8 | 120.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H1 | 180.0° | 179.7° |
| C01 | C06 | C05 | H4 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.0° | 0.0° |
| C01 | C06 | C05 | C07 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.1° |
| C06 | C01 | C02 | H2 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.0° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H3 | 179.9° | 180.0° |
| C02 | C01 | C06 | H4 | 179.9° | 180.0° |
| C06 | C05 | C07 | C04 | 179.9° | 180.0° |
| C06 | C05 | C07 | O20 | 0.0° | 0.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | C07 | C08 | 179.9° | 180.0° |
| C06 | C05 | C04 | N09 | 180.0° | 180.0° |
| C05 | C06 | C01 | H1 | 180.0° | 179.8° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | N09 | 180.0° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 179.7° |
| C05 | C07 | O20 | C08 | 179.9° | 180.0° |
| C07 | C05 | C04 | C03 | 180.0° | 180.0° |
| C07 | C05 | C04 | N09 | 0.0° | 0.0° |
| C05 | C07 | C08 | N09 | 0.2° | 0.0° |
| C05 | C07 | C08 | C10 | 179.6° | 180.0° |
| C07 | C05 | C06 | H4 | 0.0° | 0.0° |
| C05 | C07 | O20 | H10 | 180.0° | 90.0° |
| C04 | C05 | C07 | O20 | 180.0° | 180.0° |
| C05 | C04 | C03 | N09 | 180.0° | 180.0° |
| C04 | C05 | C07 | C08 | 0.1° | 0.0° |
| C05 | C04 | N09 | C08 | 0.1° | 0.0° |
| C05 | C04 | C03 | H3 | 179.9° | 180.0° |
| C04 | C05 | C06 | H4 | 179.9° | 180.0° |
| C05 | C04 | N09 | H9 | 179.9° | 180.0° |
| O20 | C07 | C08 | N09 | 179.9° | 179.9° |
| O20 | C07 | C08 | C10 | 0.5° | 0.1° |
| C03 | C04 | N09 | C08 | 179.9° | 180.0° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C03 | C04 | N09 | H9 | 0.1° | 0.1° |
| C07 | C08 | N09 | C04 | 0.2° | 0.0° |
| C07 | C08 | N09 | C10 | 179.4° | 180.0° |
| C07 | C08 | C10 | N11 | 8.5° | 0.3° |
| C07 | C08 | C10 | C18 | 172.4° | 180.0° |
| C07 | C08 | N09 | H9 | 179.8° | 180.0° |
| C08 | C07 | O20 | H10 | 0.1° | 90.0° |
| C04 | N09 | C08 | H9 | 180.0° | 179.9° |
| C04 | N09 | C08 | C10 | 179.6° | 180.0° |
| N09 | C04 | C03 | H3 | 0.1° | 0.1° |
| N09 | C08 | C10 | N11 | 170.8° | 179.7° |
| N09 | C08 | C10 | C18 | 8.3° | 0.0° |
| C08 | C10 | N11 | C18 | 179.2° | 179.7° |
| C08 | C10 | N11 | C12 | 179.7° | 180.0° |
| C08 | C10 | C18 | O19 | 0.8° | 0.1° |
| C08 | C10 | C18 | C17 | 179.5° | 180.0° |
| C10 | C08 | N09 | H9 | 0.4° | 0.0° |
| C10 | N11 | C12 | C13 | 179.8° | 179.8° |
| C10 | N11 | C12 | C17 | 0.5° | 0.2° |
| N11 | C10 | C18 | O19 | 179.9° | 179.8° |
| N11 | C10 | C18 | C17 | 0.2° | 0.3° |
| C12 | N11 | C10 | C18 | 0.4° | 0.3° |
| N11 | C12 | C13 | C17 | 179.3° | 180.0° |
| N11 | C12 | C13 | C14 | 179.8° | 180.0° |
| N11 | C12 | C17 | C18 | 0.3° | 0.0° |
| N11 | C12 | C17 | C16 | 179.9° | 180.0° |
| N11 | C12 | C13 | H5 | 0.2° | 0.0° |
| C10 | C18 | C17 | C12 | 0.1° | 0.2° |
| C10 | C18 | O19 | C17 | 179.7° | 179.9° |
| C10 | C18 | C17 | C16 | 179.7° | 179.9° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C13 | C12 | C17 | C18 | 179.8° | 180.0° |
| C13 | C12 | C17 | C16 | 0.5° | 0.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | H6 | 179.8° | 180.0° |
| C17 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C17 | C18 | O19 | 179.6° | 179.9° |
| C12 | C17 | C18 | C16 | 179.7° | 179.9° |
| C12 | C17 | C16 | C15 | 0.2° | 0.1° |
| C17 | C12 | C13 | H5 | 179.5° | 180.0° |
| C12 | C17 | C16 | H8 | 179.8° | 180.0° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H7 | 179.8° | 180.0° |
| O19 | C18 | C17 | C16 | 0.0° | 0.1° |
| C18 | C17 | C16 | C15 | 179.8° | 180.0° |
| C18 | C17 | C16 | H8 | 0.2° | 0.1° |
| C17 | C16 | C15 | C14 | 0.1° | 0.1° |
| C17 | C16 | C15 | H8 | 180.0° | 179.9° |
| C17 | C16 | C15 | H7 | 179.8° | 179.9° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H5 | 179.8° | 180.0° |
| C14 | C15 | C16 | H8 | 179.9° | 180.0° |
| C16 | C15 | C14 | H6 | 179.8° | 179.9° |
| H1 | C01 | C02 | H2 | 0.0° | 0.3° |
| H1 | C01 | C06 | H4 | 0.1° | 0.3° |
| H2 | C02 | C03 | H3 | 0.1° | 0.0° |
| H5 | C13 | C14 | H6 | 0.2° | 0.1° |
| H6 | C14 | C15 | H7 | 0.2° | 0.1° |
| H7 | C15 | C16 | H8 | 0.1° | 0.0° |
