A1LWI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.42Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | N20 | sing | 1.38Å | 1.36Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| O22 | C21 | doub | 1.21Å | 1.19Å | |
| N20 | C19 | sing | 1.38Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | C07 | sing | 1.48Å | 1.45Å | Aromatic |
| C19 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.44Å | Aromatic |
| C21 | C18 | sing | 1.46Å | 1.52Å | |
| C07 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.45Å | Aromatic |
| C09 | N17 | sing | 1.39Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C16 | doub | 1.41Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| N20 | H3 | sing | 0.97Å | 1.00Å | |
| C01 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 119.9° | 120.6° |
| C02 | C03 | C04 | 119.9° | 120.1° |
| C03 | C02 | H5 | 120.0° | 119.7° |
| C02 | C03 | H6 | 120.1° | 120.0° |
| C02 | C01 | C06 | 120.2° | 120.2° |
| C02 | C01 | H4 | 119.9° | 119.9° |
| C01 | C02 | H5 | 120.1° | 119.7° |
| C03 | C04 | N20 | 130.6° | 132.4° |
| C03 | C04 | C05 | 120.2° | 119.3° |
| C04 | C03 | H6 | 120.0° | 119.9° |
| C01 | C06 | C05 | 120.0° | 119.8° |
| C06 | C01 | H4 | 119.9° | 119.9° |
| C01 | C06 | H7 | 120.0° | 120.1° |
| N20 | C04 | C05 | 109.2° | 108.4° |
| C04 | N20 | C19 | 109.7° | 110.4° |
| C04 | N20 | H3 | 125.1° | 124.9° |
| C04 | C05 | C06 | 119.8° | 120.1° |
| C04 | C05 | C07 | 105.9° | 106.4° |
| O22 | C21 | C18 | 119.9° | 120.0° |
| O22 | C21 | H2 | 120.1° | 120.0° |
| N20 | C19 | C07 | 108.8° | 108.5° |
| N20 | C19 | C18 | 132.2° | 132.1° |
| C19 | N20 | H3 | 125.2° | 124.8° |
| C06 | C05 | C07 | 134.2° | 133.5° |
| C05 | C06 | H7 | 120.0° | 120.1° |
| C05 | C07 | C19 | 106.3° | 106.4° |
| C05 | C07 | C08 | 133.1° | 133.0° |
| C07 | C19 | C18 | 119.0° | 119.4° |
| C19 | C07 | C08 | 120.6° | 120.6° |
| C19 | C18 | C21 | 118.6° | 120.2° |
| C19 | C18 | C10 | 120.5° | 119.5° |
| C21 | C18 | C10 | 120.9° | 120.3° |
| C18 | C21 | H2 | 120.1° | 120.0° |
| C07 | C08 | C09 | 120.0° | 120.5° |
| C07 | C08 | H8 | 120.0° | 119.8° |
| C18 | C10 | C09 | 119.6° | 120.3° |
| C18 | C10 | C11 | 134.3° | 133.1° |
| C08 | C09 | C10 | 120.3° | 119.7° |
| C08 | C09 | N17 | 129.9° | 131.9° |
| C09 | C08 | H8 | 120.0° | 119.7° |
| C09 | C10 | C11 | 106.1° | 106.6° |
| C10 | C09 | N17 | 109.8° | 108.3° |
| C10 | C11 | C12 | 133.4° | 133.4° |
| C10 | C11 | C16 | 106.4° | 106.5° |
| C09 | N17 | C16 | 108.8° | 110.2° |
| C09 | N17 | H12 | 125.6° | 124.9° |
| C12 | C11 | C16 | 120.2° | 120.1° |
| C11 | C12 | C13 | 120.1° | 119.7° |
| C11 | C12 | H9 | 119.9° | 120.1° |
| C11 | C16 | N17 | 108.9° | 108.4° |
| C11 | C16 | C15 | 119.4° | 119.2° |
| C12 | C13 | C14 | 120.0° | 120.3° |
| C13 | C12 | H9 | 119.9° | 120.1° |
| C12 | C13 | H10 | 120.0° | 119.9° |
| N17 | C16 | C15 | 131.7° | 132.4° |
| C16 | N17 | H12 | 125.6° | 124.9° |
| C16 | C15 | C14 | 120.2° | 120.1° |
| C16 | C15 | H1 | 119.9° | 119.9° |
| C13 | C14 | C15 | 120.0° | 120.6° |
| C14 | C13 | H10 | 120.0° | 119.8° |
| C13 | C14 | H11 | 120.0° | 119.7° |
| C14 | C15 | H1 | 119.9° | 120.0° |
| C15 | C14 | H11 | 120.0° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | H5 | 180.0° | 180.0° |
| C02 | C03 | C04 | H6 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.1° | 0.0° |
| C02 | C03 | C04 | N20 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C03 | C02 | C01 | H4 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | C01 | C06 | H4 | 180.0° | 179.9° |
| C02 | C01 | C06 | C05 | 0.0° | 0.0° |
| C01 | C02 | C03 | H6 | 179.9° | 180.0° |
| C02 | C01 | C06 | H7 | 180.0° | 180.0° |
| C03 | C04 | N20 | C05 | 180.0° | 179.9° |
| C03 | C04 | N20 | C19 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.1° |
| C03 | C04 | C05 | C07 | 180.0° | 180.0° |
| C03 | C04 | N20 | H3 | 0.0° | 0.1° |
| C04 | C03 | C02 | H5 | 179.9° | 179.9° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C01 | C06 | C05 | H7 | 180.0° | 179.9° |
| C01 | C06 | C05 | C07 | 180.0° | 180.0° |
| C06 | C01 | C02 | H5 | 179.9° | 180.0° |
| C04 | N20 | C19 | H3 | 180.0° | 179.9° |
| N20 | C04 | C05 | C06 | 180.0° | 180.0° |
| N20 | C04 | C05 | C07 | 0.0° | 0.0° |
| C04 | N20 | C19 | C07 | 0.0° | 0.0° |
| C04 | N20 | C19 | C18 | 179.9° | 180.0° |
| N20 | C04 | C03 | H6 | 0.0° | 0.0° |
| C05 | C04 | N20 | C19 | 0.0° | 0.0° |
| C04 | C05 | C06 | C07 | 180.0° | 180.0° |
| C04 | C05 | C07 | C19 | 0.0° | 0.0° |
| C04 | C05 | C07 | C08 | 180.0° | 180.0° |
| C05 | C04 | N20 | H3 | 180.0° | 180.0° |
| C05 | C04 | C03 | H6 | 179.9° | 179.9° |
| C04 | C05 | C06 | H7 | 180.0° | 180.0° |
| O22 | C21 | C18 | C19 | 36.2° | 5.1° |
| O22 | C21 | C18 | H2 | 180.0° | 179.9° |
| O22 | C21 | C18 | C10 | 143.6° | 174.9° |
| N20 | C19 | C07 | C05 | 0.0° | 0.0° |
| N20 | C19 | C07 | C18 | 179.9° | 180.0° |
| N20 | C19 | C18 | C21 | 0.1° | 0.1° |
| N20 | C19 | C07 | C08 | 180.0° | 180.0° |
| N20 | C19 | C18 | C10 | 179.9° | 180.0° |
| C06 | C05 | C07 | C19 | 180.0° | 180.0° |
| C06 | C05 | C07 | C08 | 0.0° | 0.0° |
| C05 | C06 | C01 | H4 | 180.0° | 180.0° |
| C05 | C07 | C19 | C08 | 180.0° | 180.0° |
| C05 | C07 | C19 | C18 | 180.0° | 180.0° |
| C05 | C07 | C08 | C09 | 179.9° | 180.0° |
| C07 | C05 | C06 | H7 | 0.0° | 0.0° |
| C05 | C07 | C08 | H8 | 0.1° | 0.1° |
| C07 | C19 | C18 | C21 | 180.0° | 180.0° |
| C07 | C19 | C18 | C10 | 0.2° | 0.0° |
| C19 | C07 | C08 | C09 | 0.1° | 0.1° |
| C07 | C19 | N20 | H3 | 180.0° | 180.0° |
| C19 | C07 | C08 | H8 | 179.9° | 179.9° |
| C19 | C18 | C21 | C10 | 179.8° | 179.9° |
| C18 | C19 | C07 | C08 | 0.0° | 0.0° |
| C19 | C18 | C10 | C09 | 0.2° | 0.0° |
| C19 | C18 | C10 | C11 | 180.0° | 180.0° |
| C19 | C18 | C21 | H2 | 143.8° | 174.8° |
| C18 | C19 | N20 | H3 | 0.1° | 0.1° |
| C21 | C18 | C10 | C09 | 180.0° | 180.0° |
| C21 | C18 | C10 | C11 | 0.3° | 0.0° |
| C07 | C08 | C09 | H8 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.1° | 0.1° |
| C07 | C08 | C09 | N17 | 179.9° | 179.7° |
| C18 | C10 | C09 | C08 | 0.1° | 0.0° |
| C18 | C10 | C09 | C11 | 179.8° | 180.0° |
| C18 | C10 | C09 | N17 | 179.8° | 179.8° |
| C18 | C10 | C11 | C12 | 0.1° | 0.0° |
| C18 | C10 | C11 | C16 | 179.8° | 179.7° |
| C10 | C18 | C21 | H2 | 36.4° | 5.3° |
| C08 | C09 | C10 | N17 | 179.9° | 179.7° |
| C08 | C09 | C10 | C11 | 179.9° | 180.0° |
| C08 | C09 | N17 | C16 | 179.9° | 179.8° |
| C08 | C09 | N17 | H12 | 0.1° | 0.4° |
| C09 | C10 | C11 | C12 | 179.9° | 180.0° |
| C09 | C10 | C11 | C16 | 0.0° | 0.3° |
| C10 | C09 | N17 | C16 | 0.0° | 0.1° |
| C10 | C09 | C08 | H8 | 179.9° | 179.9° |
| C10 | C09 | N17 | H12 | 180.0° | 180.0° |
| C11 | C10 | C09 | N17 | 0.0° | 0.2° |
| C10 | C11 | C12 | C16 | 179.9° | 179.7° |
| C10 | C11 | C12 | C13 | 179.9° | 179.7° |
| C10 | C11 | C16 | N17 | 0.0° | 0.2° |
| C10 | C11 | C16 | C15 | 180.0° | 179.7° |
| C10 | C11 | C12 | H9 | 0.1° | 0.3° |
| C09 | N17 | C16 | C11 | 0.0° | 0.1° |
| C09 | N17 | C16 | H12 | 180.0° | 179.8° |
| C09 | N17 | C16 | C15 | 180.0° | 179.9° |
| N17 | C09 | C08 | H8 | 0.1° | 0.4° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C12 | C11 | C16 | N17 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H10 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C16 | N17 | C15 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 0.0° | 0.0° |
| C11 | C16 | C15 | H1 | 180.0° | 180.0° |
| C16 | C11 | C12 | H9 | 179.8° | 180.0° |
| C11 | C16 | N17 | H12 | 180.0° | 179.8° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H11 | 179.9° | 180.0° |
| N17 | C16 | C15 | C14 | 180.0° | 179.9° |
| N17 | C16 | C15 | H1 | 0.1° | 0.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H1 | 180.0° | 180.0° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C15 | C16 | N17 | H12 | 0.0° | 0.3° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | H1 | 179.9° | 180.0° |
| C14 | C13 | C12 | H9 | 179.8° | 180.0° |
| C15 | C14 | C13 | H10 | 179.9° | 180.0° |
| H1 | C15 | C14 | H11 | 0.1° | 0.0° |
| H4 | C01 | C02 | H5 | 0.1° | 0.0° |
| H4 | C01 | C06 | H7 | 0.0° | 0.1° |
| H5 | C02 | C03 | H6 | 0.1° | 0.0° |
| H9 | C12 | C13 | H10 | 0.2° | 0.1° |
| H10 | C13 | C14 | H11 | 0.1° | 0.0° |
