A1LWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | N18 | sing | 1.36Å | 1.32Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.32Å | Aromatic |
| N18 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
| F34 | C13 | sing | 1.35Å | 1.35Å | |
| N20 | C15 | sing | 1.36Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C31 | doub | 1.33Å | 1.52Å | |
| N29 | C27 | sing | 1.40Å | 1.46Å | |
| N29 | C30 | sing | 1.35Å | 1.45Å | |
| C12 | C11 | sing | 1.43Å | 1.49Å | |
| C12 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.38Å | Aromatic |
| C31 | C30 | sing | 1.47Å | 1.53Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C08 | trip | 1.17Å | 1.17Å | |
| C17 | F33 | sing | 1.35Å | 1.36Å | |
| C30 | O32 | doub | 1.22Å | 1.18Å | |
| C08 | C06 | sing | 1.43Å | 1.49Å | |
| N10 | C03 | sing | 1.35Å | 1.44Å | |
| C28 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.55Å | |
| C06 | N05 | doub | 1.32Å | 1.32Å | Aromatic |
| C06 | C02 | sing | 1.47Å | 1.41Å | Aromatic |
| N05 | N04 | sing | 1.40Å | 1.32Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.52Å | |
| C03 | O09 | doub | 1.22Å | 1.20Å | |
| C02 | C01 | doub | 1.39Å | 1.41Å | Aromatic |
| N04 | C01 | sing | 1.35Å | 1.30Å | Aromatic |
| N04 | C22 | sing | 1.46Å | 1.45Å | |
| C01 | N07 | sing | 1.38Å | 1.44Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C31 | H11 | sing | 1.08Å | 1.08Å | |
| C35 | H13 | sing | 1.08Å | 1.08Å | |
| C35 | H14 | sing | 1.08Å | 1.08Å | |
| N07 | H16 | sing | 0.97Å | 1.00Å | |
| N07 | H17 | sing | 0.97Å | 1.00Å | |
| N10 | H18 | sing | 0.97Å | 1.00Å | |
| N10 | H19 | sing | 0.97Å | 1.00Å | |
| N18 | H20 | sing | 0.97Å | 1.00Å | |
| N29 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C19 | N18 | 125.3° | 124.9° |
| C21 | C19 | N20 | 124.8° | 125.0° |
| C19 | C21 | H1 | 109.5° | 109.5° |
| C19 | C21 | H2 | 109.5° | 109.4° |
| C19 | C21 | H3 | 109.5° | 109.4° |
| N18 | C19 | N20 | 109.8° | 110.1° |
| C19 | N18 | C14 | 108.0° | 107.2° |
| C19 | N18 | H20 | 126.0° | 126.3° |
| C19 | N20 | C15 | 108.5° | 109.8° |
| N18 | C14 | C13 | 133.6° | 134.0° |
| N18 | C14 | C15 | 107.4° | 106.0° |
| C14 | N18 | H20 | 126.0° | 126.4° |
| F34 | C13 | C14 | 122.4° | 120.2° |
| F34 | C13 | C12 | 119.1° | 120.2° |
| N20 | C15 | C14 | 106.3° | 106.9° |
| N20 | C15 | C16 | 131.9° | 133.3° |
| C13 | C14 | C15 | 119.0° | 120.0° |
| C14 | C13 | C12 | 118.5° | 119.6° |
| C14 | C15 | C16 | 121.8° | 119.8° |
| C13 | C12 | C11 | 119.2° | 120.0° |
| C13 | C12 | C17 | 123.0° | 120.1° |
| C15 | C16 | C17 | 117.8° | 120.1° |
| C15 | C16 | H9 | 121.1° | 119.9° |
| C25 | C26 | C27 | 120.4° | 120.0° |
| C26 | C25 | C24 | 120.4° | 120.1° |
| C25 | C26 | H7 | 119.8° | 120.0° |
| C26 | C25 | H10 | 119.8° | 120.0° |
| C26 | C27 | N29 | 118.1° | 120.1° |
| C26 | C27 | C28 | 119.2° | 119.9° |
| C27 | C26 | H7 | 119.8° | 120.0° |
| C25 | C24 | C23 | 119.3° | 120.2° |
| C25 | C24 | H6 | 120.3° | 120.0° |
| C24 | C25 | H10 | 119.8° | 120.0° |
| C35 | C31 | C30 | 109.2° | 120.0° |
| C35 | C31 | H11 | 125.4° | 120.0° |
| C31 | C35 | H13 | 120.0° | 120.1° |
| C31 | C35 | H14 | 120.0° | 120.0° |
| C27 | N29 | C30 | 126.7° | 120.0° |
| N29 | C27 | C28 | 122.6° | 120.1° |
| C27 | N29 | H22 | 116.7° | 120.0° |
| N29 | C30 | C31 | 116.7° | 120.0° |
| N29 | C30 | O32 | 123.6° | 120.0° |
| C30 | N29 | H22 | 116.6° | 120.0° |
| C11 | C12 | C17 | 117.8° | 120.0° |
| C12 | C11 | C08 | 176.4° | 180.0° |
| C12 | C17 | C16 | 119.9° | 120.4° |
| C12 | C17 | F33 | 116.6° | 119.8° |
| C27 | C28 | C23 | 121.0° | 119.9° |
| C27 | C28 | H8 | 119.5° | 120.0° |
| C16 | C17 | F33 | 123.5° | 119.7° |
| C17 | C16 | H9 | 121.1° | 119.9° |
| C31 | C30 | O32 | 119.7° | 120.0° |
| C30 | C31 | H11 | 125.4° | 120.0° |
| C24 | C23 | C28 | 119.7° | 120.0° |
| C24 | C23 | C22 | 121.0° | 120.0° |
| C23 | C24 | H6 | 120.4° | 119.9° |
| C11 | C08 | C06 | 177.8° | 180.0° |
| C08 | C06 | N05 | 126.1° | 126.5° |
| C08 | C06 | C02 | 124.1° | 126.4° |
| N10 | C03 | C02 | 121.3° | 120.0° |
| N10 | C03 | O09 | 118.8° | 120.0° |
| C03 | N10 | H18 | 120.0° | 120.0° |
| C03 | N10 | H19 | 120.0° | 120.0° |
| C28 | C23 | C22 | 119.2° | 120.0° |
| C23 | C28 | H8 | 119.5° | 120.0° |
| C23 | C22 | N04 | 109.1° | 109.5° |
| C23 | C22 | H4 | 109.6° | 109.5° |
| C23 | C22 | H5 | 109.6° | 109.5° |
| N05 | C06 | C02 | 109.9° | 107.1° |
| C06 | N05 | N04 | 107.2° | 109.4° |
| C06 | C02 | C03 | 130.6° | 126.9° |
| C06 | C02 | C01 | 102.9° | 106.2° |
| N05 | N04 | C01 | 112.0° | 109.7° |
| N05 | N04 | C22 | 124.0° | 125.1° |
| C02 | C03 | O09 | 119.9° | 120.0° |
| C03 | C02 | C01 | 126.5° | 126.9° |
| C02 | C01 | N04 | 108.0° | 107.7° |
| C02 | C01 | N07 | 125.8° | 126.2° |
| C01 | N04 | C22 | 124.0° | 125.2° |
| N04 | C01 | N07 | 126.1° | 126.2° |
| N04 | C22 | H4 | 109.6° | 109.4° |
| N04 | C22 | H5 | 109.6° | 109.5° |
| C01 | N07 | H16 | 109.5° | 120.0° |
| C01 | N07 | H17 | 109.4° | 120.0° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H1 | C21 | H3 | 109.5° | 109.5° |
| H2 | C21 | H3 | 109.4° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H13 | C35 | H14 | 120.0° | 119.9° |
| H16 | N07 | H17 | 109.5° | 120.0° |
| H18 | N10 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C19 | N18 | N20 | 179.3° | 179.9° |
| C21 | C19 | N18 | C14 | 179.5° | 180.0° |
| C21 | C19 | N20 | C15 | 179.7° | 180.0° |
| C19 | C21 | H1 | H2 | 120.0° | 120.0° |
| C19 | C21 | H1 | H3 | 120.0° | 119.9° |
| C19 | C21 | H2 | H3 | 120.0° | 120.0° |
| C21 | C19 | N18 | H20 | 0.5° | 0.0° |
| C19 | N18 | C14 | H20 | 180.0° | 180.0° |
| N18 | C19 | N20 | C15 | 0.4° | 0.1° |
| C19 | N18 | C14 | C13 | 179.7° | 180.0° |
| C19 | N18 | C14 | C15 | 0.2° | 0.0° |
| N18 | C19 | C21 | H1 | 179.3° | 90.0° |
| N18 | C19 | C21 | H2 | 60.7° | 150.0° |
| N18 | C19 | C21 | H3 | 59.2° | 29.9° |
| N20 | C19 | N18 | C14 | 0.1° | 0.1° |
| C19 | N20 | C15 | C14 | 0.5° | 0.1° |
| C19 | N20 | C15 | C16 | 179.6° | 180.0° |
| N20 | C19 | C21 | H1 | 0.0° | 90.1° |
| N20 | C19 | C21 | H2 | 120.0° | 29.9° |
| N20 | C19 | C21 | H3 | 120.0° | 149.9° |
| N20 | C19 | N18 | H20 | 179.8° | 179.9° |
| N18 | C14 | C13 | F34 | 0.3° | 0.3° |
| N18 | C14 | C15 | N20 | 0.4° | 0.0° |
| N18 | C14 | C13 | C15 | 179.9° | 179.9° |
| N18 | C14 | C13 | C12 | 179.5° | 180.0° |
| N18 | C14 | C15 | C16 | 179.7° | 179.9° |
| F34 | C13 | C14 | C12 | 179.2° | 179.7° |
| F34 | C13 | C14 | C15 | 179.8° | 179.7° |
| F34 | C13 | C12 | C11 | 0.0° | 0.4° |
| F34 | C13 | C12 | C17 | 179.8° | 179.7° |
| N20 | C15 | C14 | C13 | 179.5° | 179.9° |
| N20 | C15 | C14 | C16 | 179.9° | 179.9° |
| N20 | C15 | C16 | C17 | 179.9° | 180.0° |
| N20 | C15 | C16 | H9 | 0.1° | 0.1° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C12 | C11 | 179.3° | 179.9° |
| C14 | C13 | C12 | C17 | 0.6° | 0.0° |
| C13 | C14 | N18 | H20 | 0.2° | 0.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C15 | C14 | N18 | H20 | 179.9° | 180.0° |
| C13 | C12 | C11 | C17 | 179.8° | 179.9° |
| C13 | C12 | C17 | C16 | 0.2° | 0.1° |
| C13 | C12 | C11 | C08 | 0.4° | 173.3° |
| C13 | C12 | C17 | F33 | 179.4° | 179.9° |
| C15 | C16 | C17 | C12 | 0.1° | 0.1° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C15 | C16 | C17 | F33 | 179.7° | 179.9° |
| C25 | C26 | C27 | H7 | 180.0° | 180.0° |
| C26 | C25 | C24 | H10 | 180.0° | 180.0° |
| C25 | C26 | C27 | N29 | 178.0° | 180.0° |
| C25 | C26 | C27 | C28 | 1.0° | 0.3° |
| C26 | C25 | C24 | C23 | 0.2° | 0.1° |
| C26 | C25 | C24 | H6 | 179.8° | 179.7° |
| C27 | C26 | C25 | C24 | 0.0° | 0.0° |
| C26 | C27 | N29 | C28 | 176.9° | 179.7° |
| C26 | C27 | N29 | C30 | 178.1° | 33.4° |
| C26 | C27 | C28 | C23 | 2.2° | 0.6° |
| C26 | C27 | C28 | H8 | 177.8° | 180.0° |
| C27 | C26 | C25 | H10 | 180.0° | 180.0° |
| C26 | C27 | N29 | H22 | 1.9° | 146.8° |
| C25 | C24 | C23 | H6 | 180.0° | 179.6° |
| C25 | C24 | C23 | C28 | 1.3° | 0.4° |
| C25 | C24 | C23 | C22 | 178.8° | 179.7° |
| C24 | C25 | C26 | H7 | 180.0° | 180.0° |
| C35 | C31 | C30 | N29 | 104.3° | 179.9° |
| C35 | C31 | C30 | H11 | 180.0° | 180.0° |
| C35 | C31 | C30 | O32 | 74.2° | 0.0° |
| C31 | C35 | H13 | H14 | 180.0° | 180.0° |
| C27 | N29 | C30 | H22 | 180.0° | 179.9° |
| C27 | N29 | C30 | C31 | 178.3° | 174.7° |
| C27 | N29 | C30 | O32 | 3.3° | 5.2° |
| N29 | C27 | C28 | C23 | 179.0° | 179.7° |
| N29 | C27 | C26 | H7 | 2.0° | 0.0° |
| N29 | C27 | C28 | H8 | 1.0° | 0.3° |
| C30 | N29 | C27 | C28 | 1.2° | 146.3° |
| N29 | C30 | C31 | O32 | 178.5° | 179.9° |
| N29 | C30 | C31 | H11 | 75.7° | 0.1° |
| C11 | C12 | C17 | C16 | 179.6° | 180.0° |
| C11 | C12 | C17 | F33 | 0.7° | 0.0° |
| C12 | C11 | C08 | C06 | 61.0° | 46.5° |
| C12 | C17 | C16 | F33 | 179.6° | 180.0° |
| C17 | C12 | C11 | C08 | 179.7° | 6.7° |
| C12 | C17 | C16 | H9 | 179.9° | 180.0° |
| C27 | C28 | C23 | C24 | 2.4° | 0.6° |
| C27 | C28 | C23 | H8 | 180.0° | 179.4° |
| C27 | C28 | C23 | C22 | 179.9° | 179.5° |
| C28 | C27 | C26 | H7 | 179.0° | 179.7° |
| C28 | C27 | N29 | H22 | 178.7° | 33.5° |
| C30 | C31 | C35 | H13 | 180.0° | 180.0° |
| C30 | C31 | C35 | H14 | 0.0° | 0.0° |
| C31 | C30 | N29 | H22 | 1.7° | 5.4° |
| C24 | C23 | C28 | C22 | 177.6° | 179.9° |
| C24 | C23 | C22 | N04 | 51.0° | 90.1° |
| C24 | C23 | C22 | H4 | 68.9° | 150.0° |
| C24 | C23 | C22 | H5 | 170.9° | 29.9° |
| C24 | C23 | C28 | H8 | 177.7° | 180.0° |
| C23 | C24 | C25 | H10 | 179.8° | 179.9° |
| C11 | C08 | C06 | N05 | 155.4° | 53.2° |
| C11 | C08 | C06 | C02 | 23.3° | 126.5° |
| F33 | C17 | C16 | H9 | 0.3° | 0.0° |
| O32 | C30 | C31 | H11 | 105.8° | 180.0° |
| O32 | C30 | N29 | H22 | 176.7° | 174.7° |
| C08 | C06 | N05 | C02 | 178.8° | 179.7° |
| C08 | C06 | N05 | N04 | 179.4° | 180.0° |
| C08 | C06 | C02 | C03 | 0.8° | 0.3° |
| C08 | C06 | C02 | C01 | 179.3° | 179.8° |
| N10 | C03 | C02 | C06 | 5.7° | 90.0° |
| N10 | C03 | C02 | O09 | 179.7° | 180.0° |
| N10 | C03 | C02 | C01 | 174.5° | 90.0° |
| C03 | N10 | H18 | H19 | 180.0° | 180.0° |
| C28 | C23 | C22 | N04 | 131.5° | 90.0° |
| C28 | C23 | C22 | H4 | 108.6° | 29.9° |
| C28 | C23 | C22 | H5 | 11.5° | 150.0° |
| C28 | C23 | C24 | H6 | 178.7° | 180.0° |
| C23 | C22 | N04 | N05 | 78.8° | 89.8° |
| C23 | C22 | N04 | C01 | 100.0° | 90.0° |
| C23 | C22 | N04 | H4 | 119.9° | 120.0° |
| C23 | C22 | N04 | H5 | 119.9° | 120.1° |
| C23 | C22 | H4 | H5 | 120.2° | 120.1° |
| C22 | C23 | C24 | H6 | 1.1° | 0.1° |
| C22 | C23 | C28 | H8 | 0.1° | 0.1° |
| N05 | C06 | C02 | C03 | 179.7° | 180.0° |
| N05 | C06 | C02 | C01 | 0.5° | 0.0° |
| C06 | N05 | N04 | C01 | 0.5° | 0.5° |
| C06 | N05 | N04 | C22 | 179.5° | 179.7° |
| C02 | C06 | N05 | N04 | 0.6° | 0.3° |
| C06 | C02 | C03 | C01 | 179.8° | 180.0° |
| C06 | C02 | C03 | O09 | 174.7° | 90.0° |
| C06 | C02 | C01 | N04 | 0.1° | 0.3° |
| C06 | C02 | C01 | N07 | 180.0° | 180.0° |
| N05 | N04 | C01 | C02 | 0.2° | 0.5° |
| N05 | N04 | C01 | C22 | 179.0° | 179.8° |
| N05 | N04 | C01 | N07 | 179.6° | 179.8° |
| N05 | N04 | C22 | H4 | 161.2° | 150.2° |
| N05 | N04 | C22 | H5 | 41.1° | 30.2° |
| C03 | C02 | C01 | N04 | 180.0° | 179.7° |
| C03 | C02 | C01 | N07 | 0.1° | 0.0° |
| C02 | C03 | N10 | H18 | 179.7° | 0.0° |
| C02 | C03 | N10 | H19 | 0.3° | 180.0° |
| O09 | C03 | C02 | C01 | 5.1° | 90.0° |
| O09 | C03 | N10 | H18 | 0.0° | 180.0° |
| O09 | C03 | N10 | H19 | 180.0° | 0.0° |
| C02 | C01 | N04 | N07 | 179.9° | 179.8° |
| C02 | C01 | N04 | C22 | 179.2° | 179.7° |
| C02 | C01 | N07 | H16 | 180.0° | 0.0° |
| C02 | C01 | N07 | H17 | 60.0° | 180.0° |
| C01 | N04 | C22 | H4 | 19.9° | 30.0° |
| C01 | N04 | C22 | H5 | 140.0° | 150.0° |
| N04 | C01 | N07 | H16 | 0.1° | 179.7° |
| N04 | C01 | N07 | H17 | 120.1° | 0.3° |
| C22 | N04 | C01 | N07 | 0.7° | 0.0° |
| N04 | C22 | H4 | H5 | 120.2° | 120.0° |
| C01 | N07 | H16 | H17 | 120.0° | 180.0° |
| H1 | C21 | H2 | H3 | 120.0° | 120.0° |
| H6 | C24 | C25 | H10 | 0.2° | 0.3° |
| H7 | C26 | C25 | H10 | 0.1° | 0.1° |
| H11 | C31 | C35 | H13 | 0.0° | 0.0° |
| H11 | C31 | C35 | H14 | 180.0° | 180.0° |
