03Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O4 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| O4 | C5 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | N7 | sing | 1.46Å | 1.48Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C34 | N7 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.35Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | sing | 1.46Å | 1.45Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C34 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| N11 | C10 | doub | 1.34Å | 1.33Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.30Å | Aromatic |
| N13 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N13 | C14 | sing | 1.33Å | 1.33Å | Aromatic |
| N15 | C14 | sing | 1.39Å | 1.39Å | |
| C14 | C34 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | N15 | sing | 1.40Å | 1.40Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C33 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| N18 | C17 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | N18 | sing | 1.32Å | 1.33Å | Aromatic |
| O20 | C19 | sing | 1.36Å | 1.37Å | |
| C31 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| O20 | C21 | sing | 1.36Å | 1.36Å | |
| C26 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | C25 | sing | 1.51Å | 1.50Å | |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| F29 | C27 | sing | 1.40Å | 1.39Å | |
| F28 | C27 | sing | 1.40Å | 1.39Å | |
| C27 | F30 | sing | 1.40Å | 1.37Å | |
| CL32 | C31 | sing | 1.74Å | 1.74Å | |
| C31 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C2 | C3 | 107.5° | 109.5° |
| O1 | C2 | H2 | 110.1° | 109.5° |
| O1 | C2 | H2A | 110.2° | 109.5° |
| C3 | C2 | H2 | 110.1° | 109.5° |
| C3 | C2 | H2A | 110.1° | 109.5° |
| C2 | C3 | O4 | 109.8° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.5° |
| C2 | C3 | H3A | 109.4° | 109.5° |
| H2 | C2 | H2A | 108.8° | 109.4° |
| O4 | C3 | H3 | 109.4° | 109.5° |
| O4 | C3 | H3A | 109.4° | 109.5° |
| C3 | O4 | C5 | 112.4° | 114.0° |
| H3 | C3 | H3A | 109.6° | 109.5° |
| O4 | C5 | C6 | 107.3° | 109.5° |
| O4 | C5 | H5 | 110.2° | 109.5° |
| O4 | C5 | H5A | 110.2° | 109.5° |
| C6 | C5 | H5 | 110.2° | 109.4° |
| C6 | C5 | H5A | 110.2° | 109.5° |
| C5 | C6 | N7 | 113.1° | 109.5° |
| C5 | C6 | H6 | 108.3° | 109.5° |
| C5 | C6 | H6A | 108.3° | 109.5° |
| H5 | C5 | H5A | 108.7° | 109.5° |
| N7 | C6 | H6 | 108.2° | 109.5° |
| N7 | C6 | H6A | 108.3° | 109.5° |
| C6 | N7 | C34 | 128.4° | 125.1° |
| C6 | N7 | C8 | 123.0° | 125.1° |
| H6 | C6 | H6A | 110.7° | 109.4° |
| C34 | N7 | C8 | 108.5° | 109.8° |
| N7 | C34 | C10 | 107.1° | 107.3° |
| N7 | C34 | C14 | 136.7° | 134.5° |
| N7 | C8 | C9 | 111.4° | 109.9° |
| N7 | C8 | H8 | 124.3° | 125.0° |
| C9 | C8 | H8 | 124.3° | 125.1° |
| C8 | C9 | C10 | 106.2° | 107.0° |
| C8 | C9 | H9 | 126.9° | 126.5° |
| C10 | C9 | H9 | 126.9° | 126.5° |
| C9 | C10 | C34 | 106.8° | 106.0° |
| C9 | C10 | N11 | 132.7° | 134.9° |
| C34 | C10 | N11 | 120.5° | 119.1° |
| C10 | C34 | C14 | 116.1° | 118.2° |
| C10 | N11 | C12 | 121.1° | 120.4° |
| N11 | C12 | N13 | 121.0° | 122.4° |
| N11 | C12 | H12 | 119.5° | 118.8° |
| N13 | C12 | H12 | 119.5° | 118.8° |
| C12 | N13 | C14 | 122.4° | 121.3° |
| N13 | C14 | N15 | 119.4° | 120.7° |
| N13 | C14 | C34 | 118.8° | 118.6° |
| N15 | C14 | C34 | 121.7° | 120.7° |
| C14 | N15 | C16 | 122.2° | 120.0° |
| C14 | N15 | HN15 | 118.9° | 120.1° |
| C16 | N15 | HN15 | 118.9° | 119.9° |
| N15 | C16 | C33 | 120.8° | 120.4° |
| N15 | C16 | C17 | 120.4° | 120.4° |
| C33 | C16 | C17 | 118.8° | 119.1° |
| C16 | C33 | C31 | 118.7° | 118.4° |
| C16 | C33 | H33 | 120.6° | 120.8° |
| C16 | C17 | N18 | 120.4° | 120.8° |
| C16 | C17 | H17 | 119.8° | 119.6° |
| N18 | C17 | H17 | 119.8° | 119.7° |
| C17 | N18 | C19 | 122.2° | 121.7° |
| N18 | C19 | O20 | 121.2° | 119.6° |
| N18 | C19 | C31 | 120.6° | 120.8° |
| O20 | C19 | C31 | 118.3° | 119.6° |
| C19 | O20 | C21 | 120.3° | 118.0° |
| C19 | C31 | CL32 | 119.0° | 120.4° |
| C19 | C31 | C33 | 119.3° | 119.2° |
| O20 | C21 | C26 | 118.0° | 120.0° |
| O20 | C21 | C22 | 121.9° | 120.1° |
| C26 | C21 | C22 | 120.1° | 119.9° |
| C21 | C26 | C25 | 119.6° | 119.9° |
| C21 | C26 | H26 | 120.2° | 120.0° |
| C21 | C22 | C23 | 119.7° | 119.9° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | C24 | 119.5° | 120.1° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| C24 | C23 | H23 | 120.3° | 120.0° |
| C23 | C24 | C25 | 121.0° | 120.1° |
| C23 | C24 | H24 | 119.5° | 119.9° |
| C25 | C24 | H24 | 119.5° | 120.0° |
| C24 | C25 | C27 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.1° |
| C27 | C25 | C26 | 119.8° | 119.9° |
| C25 | C27 | F29 | 109.0° | 109.5° |
| C25 | C27 | F28 | 112.0° | 109.4° |
| C25 | C27 | F30 | 110.7° | 109.5° |
| C25 | C26 | H26 | 120.2° | 120.1° |
| F29 | C27 | F28 | 110.3° | 109.5° |
| F29 | C27 | F30 | 107.8° | 109.5° |
| F28 | C27 | F30 | 106.9° | 109.4° |
| CL32 | C31 | C33 | 121.7° | 120.4° |
| C31 | C33 | H33 | 120.6° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H2 | 120.0° | 120.1° |
| O1 | C2 | C3 | H2A | 120.0° | 120.0° |
| O1 | C2 | H2 | H2A | 120.8° | 120.0° |
| O1 | C2 | C3 | O4 | 57.4° | 65.0° |
| O1 | C2 | C3 | H3 | 62.6° | 175.0° |
| O1 | C2 | C3 | H3A | 177.4° | 55.0° |
| HO1 | O1 | C2 | C3 | 180.0° | 180.0° |
| HO1 | O1 | C2 | H2 | 60.0° | 59.9° |
| HO1 | O1 | C2 | H2A | 60.0° | 60.0° |
| C3 | C2 | H2 | H2A | 120.8° | 119.9° |
| C2 | C3 | O4 | H3 | 120.0° | 120.0° |
| C2 | C3 | O4 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3A | 119.9° | 120.0° |
| C2 | C3 | O4 | C5 | 94.6° | 180.0° |
| H2 | C2 | C3 | O4 | 177.4° | 55.0° |
| H2 | C2 | C3 | H3 | 57.4° | 65.0° |
| H2 | C2 | C3 | H3A | 62.6° | 175.0° |
| H2A | C2 | C3 | O4 | 62.6° | 175.0° |
| H2A | C2 | C3 | H3 | 177.4° | 55.0° |
| H2A | C2 | C3 | H3A | 57.4° | 65.0° |
| O4 | C3 | H3 | H3A | 119.9° | 120.0° |
| C3 | O4 | C5 | C6 | 173.6° | 180.0° |
| C3 | O4 | C5 | H5 | 53.6° | 60.0° |
| C3 | O4 | C5 | H5A | 66.4° | 60.0° |
| H3 | C3 | O4 | C5 | 145.4° | 60.0° |
| H3A | C3 | O4 | C5 | 25.4° | 60.0° |
| O4 | C5 | C6 | H5 | 120.0° | 120.0° |
| O4 | C5 | C6 | H5A | 120.0° | 120.1° |
| O4 | C5 | H5 | H5A | 120.9° | 120.0° |
| O4 | C5 | C6 | N7 | 73.2° | 180.0° |
| O4 | C5 | C6 | H6 | 166.8° | 60.0° |
| O4 | C5 | C6 | H6A | 46.8° | 59.9° |
| C6 | C5 | H5 | H5A | 120.9° | 120.0° |
| C5 | C6 | N7 | H6 | 120.0° | 120.0° |
| C5 | C6 | N7 | H6A | 120.0° | 120.1° |
| C5 | C6 | H6 | H6A | 118.5° | 120.0° |
| C5 | C6 | N7 | C34 | 85.5° | 75.6° |
| C5 | C6 | N7 | C8 | 96.4° | 104.1° |
| H5 | C5 | C6 | N7 | 46.8° | 60.0° |
| H5 | C5 | C6 | H6 | 73.2° | 180.0° |
| H5 | C5 | C6 | H6A | 166.8° | 60.0° |
| H5A | C5 | C6 | N7 | 166.7° | 59.9° |
| H5A | C5 | C6 | H6 | 46.8° | 60.1° |
| H5A | C5 | C6 | H6A | 73.2° | 180.0° |
| N7 | C6 | H6 | H6A | 118.5° | 120.0° |
| C6 | N7 | C34 | C8 | 178.3° | 179.7° |
| C6 | N7 | C8 | C9 | 178.6° | 180.0° |
| C6 | N7 | C8 | H8 | 1.4° | 0.0° |
| C6 | N7 | C34 | C10 | 178.5° | 179.9° |
| C6 | N7 | C34 | C14 | 1.8° | 0.8° |
| H6 | C6 | N7 | C34 | 154.5° | 44.4° |
| H6 | C6 | N7 | C8 | 23.6° | 135.9° |
| H6A | C6 | N7 | C34 | 34.5° | 164.4° |
| H6A | C6 | N7 | C8 | 143.6° | 16.0° |
| C34 | N7 | C8 | C9 | 0.2° | 0.3° |
| C34 | N7 | C8 | H8 | 179.8° | 179.7° |
| N7 | C34 | C10 | C9 | 0.1° | 0.4° |
| N7 | C34 | C10 | C14 | 179.8° | 179.3° |
| N7 | C34 | C10 | N11 | 179.7° | 179.8° |
| N7 | C34 | C14 | N13 | 179.5° | 179.6° |
| N7 | C34 | C14 | N15 | 0.5° | 0.7° |
| N7 | C8 | C9 | H8 | 180.0° | 180.0° |
| N7 | C8 | C9 | C10 | 0.1° | 0.0° |
| N7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | N7 | C34 | C10 | 0.2° | 0.4° |
| C8 | N7 | C34 | C14 | 179.9° | 179.5° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C34 | 0.0° | 0.3° |
| C8 | C9 | C10 | N11 | 179.6° | 180.0° |
| H8 | C8 | C9 | C10 | 179.9° | 180.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| C9 | C10 | C34 | N11 | 179.7° | 179.8° |
| C9 | C10 | N11 | C12 | 179.5° | 179.9° |
| C9 | C10 | C34 | C14 | 179.9° | 179.7° |
| H9 | C9 | C10 | C34 | 180.0° | 179.8° |
| H9 | C9 | C10 | N11 | 0.4° | 0.1° |
| C34 | C10 | N11 | C12 | 0.0° | 0.2° |
| C10 | C34 | C14 | N13 | 0.2° | 0.6° |
| C10 | C34 | C14 | N15 | 179.2° | 179.7° |
| C10 | N11 | C12 | N13 | 1.3° | 0.1° |
| C10 | N11 | C12 | H12 | 178.7° | 179.9° |
| N11 | C10 | C34 | C14 | 0.5° | 0.5° |
| N11 | C12 | N13 | H12 | 180.0° | 179.9° |
| N11 | C12 | N13 | C14 | 2.1° | 0.0° |
| C12 | N13 | C14 | N15 | 179.5° | 180.0° |
| C12 | N13 | C14 | C34 | 1.5° | 0.3° |
| H12 | C12 | N13 | C14 | 177.9° | 179.9° |
| N13 | C14 | N15 | C34 | 179.0° | 179.7° |
| N13 | C14 | N15 | C16 | 3.1° | 5.6° |
| N13 | C14 | N15 | HN15 | 177.0° | 174.4° |
| C14 | N15 | C16 | HN15 | 180.0° | 179.9° |
| C14 | N15 | C16 | C33 | 56.7° | 147.9° |
| C14 | N15 | C16 | C17 | 124.2° | 32.3° |
| C34 | C14 | N15 | C16 | 178.0° | 174.1° |
| C34 | C14 | N15 | HN15 | 2.0° | 5.9° |
| N15 | C16 | C33 | C17 | 179.1° | 179.8° |
| N15 | C16 | C17 | N18 | 179.7° | 179.9° |
| N15 | C16 | C17 | H17 | 0.4° | 0.0° |
| N15 | C16 | C33 | C31 | 179.6° | 179.7° |
| N15 | C16 | C33 | H33 | 0.4° | 0.2° |
| HN15 | N15 | C16 | C33 | 123.3° | 32.2° |
| HN15 | N15 | C16 | C17 | 55.8° | 147.6° |
| C33 | C16 | C17 | N18 | 1.2° | 0.3° |
| C33 | C16 | C17 | H17 | 178.8° | 179.8° |
| C16 | C33 | C31 | C19 | 1.0° | 0.5° |
| C16 | C33 | C31 | CL32 | 179.9° | 179.8° |
| C16 | C33 | C31 | H33 | 180.0° | 179.5° |
| C16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 0.9° | 0.0° |
| C17 | C16 | C33 | C31 | 1.3° | 0.5° |
| C17 | C16 | C33 | H33 | 178.8° | 180.0° |
| C17 | N18 | C19 | O20 | 179.1° | 180.0° |
| C17 | N18 | C19 | C31 | 0.6° | 0.0° |
| H17 | C17 | N18 | C19 | 179.1° | 180.0° |
| N18 | C19 | O20 | C31 | 179.7° | 180.0° |
| N18 | C19 | O20 | C21 | 90.8° | 2.2° |
| N18 | C19 | C31 | CL32 | 179.6° | 180.0° |
| N18 | C19 | C31 | C33 | 0.7° | 0.3° |
| C19 | O20 | C21 | C26 | 169.7° | 77.8° |
| C19 | O20 | C21 | C22 | 9.5° | 102.6° |
| O20 | C19 | C31 | CL32 | 0.1° | 0.0° |
| O20 | C19 | C31 | C33 | 179.0° | 179.8° |
| C31 | C19 | O20 | C21 | 89.4° | 177.8° |
| C19 | C31 | CL32 | C33 | 178.9° | 179.7° |
| C19 | C31 | C33 | H33 | 179.0° | 180.0° |
| O20 | C21 | C26 | C22 | 179.2° | 179.6° |
| O20 | C21 | C22 | C23 | 180.0° | 180.0° |
| O20 | C21 | C22 | H22 | 0.0° | 0.1° |
| O20 | C21 | C26 | C25 | 180.0° | 179.8° |
| O20 | C21 | C26 | H26 | 0.1° | 0.1° |
| C26 | C21 | C22 | C23 | 0.8° | 0.3° |
| C26 | C21 | C22 | H22 | 179.2° | 179.8° |
| C21 | C26 | C25 | C24 | 0.2° | 0.5° |
| C21 | C26 | C25 | C27 | 179.0° | 179.6° |
| C21 | C26 | C25 | H26 | 180.0° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| C22 | C21 | C26 | C25 | 0.9° | 0.6° |
| C22 | C21 | C26 | H26 | 179.1° | 179.8° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C22 | C23 | C24 | H24 | 179.4° | 180.0° |
| H22 | C22 | C23 | C24 | 179.9° | 179.9° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C27 | 179.8° | 180.0° |
| C23 | C24 | C25 | C26 | 0.6° | 0.2° |
| H23 | C23 | C24 | C25 | 179.4° | 180.0° |
| H23 | C23 | C24 | H24 | 0.6° | 0.1° |
| C24 | C25 | C27 | C26 | 179.2° | 179.8° |
| C24 | C25 | C26 | H26 | 179.8° | 179.8° |
| C24 | C25 | C27 | F29 | 71.9° | 119.9° |
| C24 | C25 | C27 | F28 | 165.7° | 120.0° |
| C24 | C25 | C27 | F30 | 46.5° | 0.1° |
| H24 | C24 | C25 | C27 | 0.2° | 0.1° |
| H24 | C24 | C25 | C26 | 179.4° | 179.7° |
| C27 | C25 | C26 | H26 | 1.0° | 0.0° |
| C25 | C27 | F29 | F28 | 123.4° | 120.0° |
| C25 | C27 | F29 | F30 | 120.2° | 120.0° |
| C25 | C27 | F28 | F30 | 121.4° | 120.0° |
| C26 | C25 | C27 | F29 | 107.2° | 60.2° |
| C26 | C25 | C27 | F28 | 15.1° | 59.8° |
| C26 | C25 | C27 | F30 | 134.3° | 179.7° |
| F29 | C27 | F28 | F30 | 117.0° | 120.0° |
| CL32 | C31 | C33 | H33 | 0.1° | 0.3° |
