XQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C5 | sing | 1.37Å | 1.33Å | Aromatic |
| N4 | C3 | sing | 1.37Å | 1.34Å | Aromatic |
| N6 | C5 | doub | 1.33Å | 1.37Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.43Å | Aromatic |
| C1 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C27 | sing | 1.48Å | 1.44Å | |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | O10 | sing | 1.36Å | 1.38Å | |
| F13 | C12 | sing | 1.35Å | 1.32Å | |
| C27 | N28 | doub | 1.32Å | 1.37Å | Aromatic |
| C27 | C31 | sing | 1.41Å | 1.34Å | Aromatic |
| N28 | N29 | sing | 1.40Å | 1.26Å | Aromatic |
| O10 | C11 | sing | 1.36Å | 1.37Å | |
| C12 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C31 | C30 | doub | 1.35Å | 1.33Å | Aromatic |
| C11 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| N29 | C30 | sing | 1.35Å | 1.31Å | Aromatic |
| N29 | C32 | sing | 1.47Å | 1.51Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.53Å | 1.54Å | |
| C32 | C34 | sing | 1.53Å | 1.52Å | |
| C25 | F26 | sing | 1.35Å | 1.35Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.40Å | 1.32Å | |
| N16 | C17 | sing | 1.35Å | 1.34Å | |
| C17 | N18 | sing | 1.35Å | 1.33Å | |
| C17 | O23 | doub | 1.22Å | 1.23Å | |
| N18 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | O21 | sing | 1.43Å | 1.43Å | |
| O21 | C22 | sing | 1.43Å | 1.46Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C33 | H9 | sing | 1.09Å | 1.10Å | |
| C33 | H10 | sing | 1.09Å | 1.10Å | |
| C33 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| C34 | H13 | sing | 1.09Å | 1.10Å | |
| C34 | H14 | sing | 1.09Å | 1.10Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| N16 | H21 | sing | 0.97Å | 1.00Å | |
| N18 | H22 | sing | 0.97Å | 1.00Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N4 | C3 | 109.4° | 110.3° |
| N4 | C5 | N6 | 131.4° | 133.0° |
| N4 | C5 | C1 | 106.8° | 107.2° |
| C5 | N4 | H19 | 125.3° | 124.9° |
| N4 | C3 | C2 | 112.0° | 109.7° |
| N4 | C3 | H18 | 124.0° | 125.1° |
| C3 | N4 | H19 | 125.3° | 124.9° |
| C5 | N6 | C7 | 121.4° | 121.8° |
| N6 | C5 | C1 | 121.8° | 119.8° |
| N6 | C7 | C8 | 120.7° | 121.6° |
| N6 | C7 | H1 | 119.6° | 119.2° |
| C5 | C1 | C2 | 107.1° | 106.3° |
| C5 | C1 | C9 | 116.4° | 119.5° |
| C7 | C8 | C9 | 119.6° | 119.3° |
| C8 | C7 | H1 | 119.7° | 119.2° |
| C7 | C8 | H2 | 120.2° | 120.4° |
| C3 | C2 | C1 | 104.7° | 106.6° |
| C3 | C2 | C27 | 125.5° | 126.8° |
| C2 | C3 | H18 | 124.0° | 125.2° |
| C2 | C1 | C9 | 136.5° | 134.3° |
| C1 | C2 | C27 | 129.6° | 126.7° |
| C1 | C9 | C8 | 120.0° | 117.9° |
| C1 | C9 | O10 | 118.9° | 121.0° |
| C2 | C27 | N28 | 131.3° | 126.1° |
| C2 | C27 | C31 | 124.6° | 126.0° |
| C8 | C9 | O10 | 121.1° | 121.0° |
| C9 | C8 | H2 | 120.2° | 120.3° |
| C9 | O10 | C11 | 120.8° | 118.0° |
| F13 | C12 | C11 | 116.9° | 120.0° |
| F13 | C12 | C14 | 121.9° | 120.0° |
| N28 | C27 | C31 | 103.7° | 107.9° |
| C27 | N28 | N29 | 109.9° | 108.1° |
| C27 | C31 | C30 | 109.3° | 107.9° |
| C27 | C31 | H17 | 125.3° | 126.1° |
| N28 | N29 | C30 | 110.3° | 108.2° |
| N28 | N29 | C32 | 131.9° | 125.9° |
| O10 | C11 | C12 | 120.2° | 120.0° |
| O10 | C11 | C25 | 120.6° | 120.0° |
| C11 | C12 | C14 | 121.1° | 120.0° |
| C12 | C11 | C25 | 119.2° | 120.0° |
| C12 | C14 | C15 | 120.2° | 120.0° |
| C12 | C14 | H20 | 119.9° | 120.0° |
| C31 | C30 | N29 | 106.7° | 108.0° |
| C31 | C30 | H16 | 126.6° | 126.0° |
| C30 | C31 | H17 | 125.3° | 126.1° |
| C11 | C25 | F26 | 118.5° | 120.0° |
| C11 | C25 | C24 | 120.8° | 120.0° |
| C30 | N29 | C32 | 117.8° | 125.9° |
| N29 | C30 | H16 | 126.7° | 126.0° |
| N29 | C32 | C33 | 114.2° | 109.5° |
| N29 | C32 | C34 | 115.6° | 109.4° |
| N29 | C32 | H12 | 104.6° | 109.5° |
| C14 | C15 | C24 | 119.0° | 120.0° |
| C14 | C15 | N16 | 117.2° | 120.0° |
| C15 | C14 | H20 | 119.9° | 120.0° |
| C33 | C32 | C34 | 111.9° | 109.5° |
| C32 | C33 | H9 | 109.5° | 109.5° |
| C32 | C33 | H10 | 109.5° | 109.4° |
| C32 | C33 | H11 | 109.5° | 109.5° |
| C33 | C32 | H12 | 104.4° | 109.5° |
| C34 | C32 | H12 | 104.6° | 109.5° |
| C32 | C34 | H13 | 109.5° | 109.5° |
| C32 | C34 | H14 | 109.5° | 109.5° |
| C32 | C34 | H15 | 109.5° | 109.5° |
| F26 | C25 | C24 | 120.6° | 120.0° |
| C25 | C24 | C15 | 119.5° | 120.0° |
| C25 | C24 | H8 | 120.2° | 120.0° |
| C24 | C15 | N16 | 123.8° | 120.0° |
| C15 | C24 | H8 | 120.2° | 119.9° |
| C15 | N16 | C17 | 126.3° | 120.0° |
| C15 | N16 | H21 | 116.8° | 120.0° |
| N16 | C17 | N18 | 115.6° | 120.0° |
| N16 | C17 | O23 | 123.8° | 120.0° |
| C17 | N16 | H21 | 116.8° | 120.0° |
| N18 | C17 | O23 | 120.6° | 120.0° |
| C17 | N18 | C19 | 122.0° | 120.0° |
| C17 | N18 | H22 | 119.0° | 120.0° |
| N18 | C19 | C20 | 108.3° | 109.5° |
| C19 | N18 | H22 | 119.0° | 120.0° |
| N18 | C19 | H23 | 109.7° | 109.4° |
| N18 | C19 | H24 | 109.8° | 109.5° |
| C19 | C20 | O21 | 107.8° | 109.5° |
| C19 | C20 | H3 | 109.9° | 109.5° |
| C19 | C20 | H4 | 109.9° | 109.4° |
| C20 | C19 | H23 | 109.8° | 109.5° |
| C20 | C19 | H24 | 109.7° | 109.5° |
| C20 | O21 | C22 | 113.9° | 114.0° |
| O21 | C20 | H3 | 109.9° | 109.5° |
| O21 | C20 | H4 | 109.9° | 109.5° |
| O21 | C22 | H5 | 109.5° | 109.4° |
| O21 | C22 | H6 | 109.5° | 109.4° |
| O21 | C22 | H7 | 109.4° | 109.4° |
| H3 | C20 | H4 | 109.4° | 109.5° |
| H5 | C22 | H6 | 109.4° | 109.5° |
| H5 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H9 | C33 | H10 | 109.5° | 109.4° |
| H9 | C33 | H11 | 109.5° | 109.5° |
| H10 | C33 | H11 | 109.5° | 109.4° |
| H13 | C34 | H14 | 109.4° | 109.5° |
| H13 | C34 | H15 | 109.5° | 109.5° |
| H14 | C34 | H15 | 109.4° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N4 | C3 | H19 | 180.0° | 180.0° |
| N4 | C5 | N6 | C1 | 179.8° | 179.7° |
| N4 | C5 | N6 | C7 | 180.0° | 179.7° |
| C5 | N4 | C3 | C2 | 1.8° | 0.1° |
| N4 | C5 | C1 | C2 | 1.0° | 0.0° |
| N4 | C5 | C1 | C9 | 180.0° | 180.0° |
| C5 | N4 | C3 | H18 | 178.2° | 180.0° |
| C3 | N4 | C5 | N6 | 179.8° | 179.7° |
| C3 | N4 | C5 | C1 | 0.4° | 0.0° |
| N4 | C3 | C2 | H18 | 180.0° | 180.0° |
| N4 | C3 | C2 | C1 | 2.4° | 0.1° |
| N4 | C3 | C2 | C27 | 176.9° | 180.0° |
| C5 | N6 | C7 | C8 | 1.0° | 0.4° |
| N6 | C5 | C1 | C2 | 178.8° | 179.8° |
| N6 | C5 | C1 | C9 | 0.2° | 0.2° |
| C5 | N6 | C7 | H1 | 179.0° | 179.8° |
| N6 | C5 | N4 | H19 | 0.2° | 0.2° |
| C7 | N6 | C5 | C1 | 0.3° | 0.0° |
| N6 | C7 | C8 | H1 | 180.0° | 179.5° |
| N6 | C7 | C8 | C9 | 1.6° | 0.6° |
| N6 | C7 | C8 | H2 | 178.4° | 179.4° |
| C5 | C1 | C2 | C3 | 2.0° | 0.0° |
| C5 | C1 | C2 | C9 | 178.7° | 180.0° |
| C5 | C1 | C2 | C27 | 176.3° | 179.9° |
| C5 | C1 | C9 | C8 | 0.8° | 0.0° |
| C5 | C1 | C9 | O10 | 180.0° | 179.7° |
| C1 | C5 | N4 | H19 | 179.6° | 180.0° |
| C7 | C8 | C9 | C1 | 1.5° | 0.4° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | O10 | 179.3° | 180.0° |
| C3 | C2 | C1 | C27 | 174.2° | 179.9° |
| C3 | C2 | C1 | C9 | 179.3° | 179.9° |
| C3 | C2 | C27 | N28 | 16.3° | 180.0° |
| C3 | C2 | C27 | C31 | 155.8° | 0.3° |
| C2 | C3 | N4 | H19 | 178.2° | 180.0° |
| C2 | C1 | C9 | C8 | 177.7° | 180.0° |
| C2 | C1 | C9 | O10 | 1.4° | 0.4° |
| C1 | C2 | C27 | N28 | 170.6° | 0.1° |
| C1 | C2 | C27 | C31 | 17.3° | 179.8° |
| C1 | C2 | C3 | H18 | 177.7° | 180.0° |
| C9 | C1 | C2 | C27 | 5.1° | 0.0° |
| C1 | C9 | C8 | O10 | 179.2° | 179.6° |
| C1 | C9 | O10 | C11 | 154.3° | 179.6° |
| C1 | C9 | C8 | H2 | 178.5° | 179.6° |
| C2 | C27 | N28 | C31 | 173.3° | 179.7° |
| C2 | C27 | N28 | N29 | 175.6° | 180.0° |
| C2 | C27 | C31 | C30 | 176.0° | 179.9° |
| C2 | C27 | C31 | H17 | 4.0° | 0.3° |
| C27 | C2 | C3 | H18 | 3.1° | 0.1° |
| C8 | C9 | O10 | C11 | 24.9° | 0.0° |
| C9 | C8 | C7 | H1 | 178.4° | 180.0° |
| C9 | O10 | C11 | C12 | 61.3° | 89.5° |
| C9 | O10 | C11 | C25 | 119.9° | 90.0° |
| O10 | C9 | C8 | H2 | 0.7° | 0.0° |
| F13 | C12 | C11 | O10 | 0.3° | 0.1° |
| F13 | C12 | C11 | C14 | 178.4° | 179.8° |
| F13 | C12 | C11 | C25 | 178.6° | 179.5° |
| F13 | C12 | C14 | C15 | 179.4° | 179.8° |
| F13 | C12 | C14 | H20 | 0.6° | 0.2° |
| N28 | C27 | C31 | C30 | 2.1° | 0.4° |
| C27 | N28 | N29 | C30 | 1.7° | 0.1° |
| C27 | N28 | N29 | C32 | 179.3° | 179.8° |
| N28 | C27 | C31 | H17 | 177.9° | 180.0° |
| C31 | C27 | N28 | N29 | 2.3° | 0.3° |
| C27 | C31 | C30 | H17 | 180.0° | 179.6° |
| C27 | C31 | C30 | N29 | 1.2° | 0.4° |
| C27 | C31 | C30 | H16 | 178.8° | 179.6° |
| N28 | N29 | C30 | C31 | 0.3° | 0.2° |
| N28 | N29 | C30 | C32 | 179.2° | 179.8° |
| N28 | N29 | C32 | C33 | 52.6° | 95.2° |
| N28 | N29 | C32 | C34 | 79.5° | 144.7° |
| N28 | N29 | C32 | H12 | 166.1° | 24.8° |
| N28 | N29 | C30 | H16 | 179.7° | 179.8° |
| O10 | C11 | C12 | C25 | 178.8° | 179.6° |
| O10 | C11 | C12 | C14 | 178.6° | 179.7° |
| O10 | C11 | C25 | F26 | 2.6° | 0.1° |
| O10 | C11 | C25 | C24 | 179.6° | 180.0° |
| C11 | C12 | C14 | C15 | 1.1° | 0.5° |
| C12 | C11 | C25 | F26 | 178.6° | 179.5° |
| C12 | C11 | C25 | C24 | 0.8° | 0.4° |
| C11 | C12 | C14 | H20 | 178.9° | 180.0° |
| C14 | C12 | C11 | C25 | 0.2° | 0.7° |
| C12 | C14 | C15 | H20 | 180.0° | 179.5° |
| C12 | C14 | C15 | C24 | 1.0° | 0.0° |
| C12 | C14 | C15 | N16 | 178.8° | 179.7° |
| C31 | C30 | N29 | H16 | 180.0° | 180.0° |
| C31 | C30 | N29 | C32 | 179.5° | 180.0° |
| C11 | C25 | F26 | C24 | 177.8° | 179.9° |
| C11 | C25 | C24 | C15 | 0.9° | 0.1° |
| C11 | C25 | C24 | H8 | 179.1° | 180.0° |
| C30 | N29 | C32 | C33 | 126.4° | 85.0° |
| C30 | N29 | C32 | C34 | 101.5° | 35.1° |
| C30 | N29 | C32 | H12 | 12.9° | 155.0° |
| N29 | C30 | C31 | H17 | 178.8° | 180.0° |
| N29 | C32 | C33 | C34 | 133.8° | 120.0° |
| N29 | C32 | C33 | H12 | 113.6° | 120.0° |
| N29 | C32 | C34 | H12 | 114.4° | 120.0° |
| N29 | C32 | C33 | H9 | 180.0° | 60.0° |
| N29 | C32 | C33 | H10 | 60.0° | 60.0° |
| N29 | C32 | C33 | H11 | 60.0° | 180.0° |
| N29 | C32 | C34 | H13 | 180.0° | 60.0° |
| N29 | C32 | C34 | H14 | 60.0° | 60.0° |
| N29 | C32 | C34 | H15 | 60.0° | 180.0° |
| C32 | N29 | C30 | H16 | 0.5° | 0.1° |
| C14 | C15 | C24 | C25 | 0.0° | 0.3° |
| C14 | C15 | C24 | N16 | 179.8° | 179.7° |
| C14 | C15 | N16 | C17 | 154.7° | 147.0° |
| C14 | C15 | C24 | H8 | 180.0° | 179.8° |
| C14 | C15 | N16 | H21 | 25.3° | 33.0° |
| C33 | C32 | C34 | H12 | 112.4° | 120.0° |
| C32 | C33 | H9 | H10 | 120.0° | 120.0° |
| C32 | C33 | H9 | H11 | 120.0° | 120.1° |
| C32 | C33 | H10 | H11 | 120.0° | 120.0° |
| C33 | C32 | C34 | H13 | 46.9° | 60.0° |
| C33 | C32 | C34 | H14 | 166.9° | 180.0° |
| C33 | C32 | C34 | H15 | 73.2° | 60.0° |
| C34 | C32 | C33 | H9 | 46.2° | 180.0° |
| C34 | C32 | C33 | H10 | 73.9° | 60.0° |
| C34 | C32 | C33 | H11 | 166.2° | 60.0° |
| C32 | C34 | H13 | H14 | 120.0° | 120.0° |
| C32 | C34 | H13 | H15 | 120.0° | 120.0° |
| C32 | C34 | H14 | H15 | 120.0° | 120.0° |
| F26 | C25 | C24 | C15 | 178.6° | 180.0° |
| F26 | C25 | C24 | H8 | 1.4° | 0.1° |
| C25 | C24 | C15 | H8 | 180.0° | 179.9° |
| C25 | C24 | C15 | N16 | 179.7° | 180.0° |
| C24 | C15 | N16 | C17 | 25.6° | 33.3° |
| C24 | C15 | C14 | H20 | 179.0° | 179.5° |
| C24 | C15 | N16 | H21 | 154.4° | 146.7° |
| C15 | N16 | C17 | H21 | 180.0° | 180.0° |
| C15 | N16 | C17 | N18 | 178.9° | 174.7° |
| C15 | N16 | C17 | O23 | 4.3° | 5.3° |
| N16 | C15 | C24 | H8 | 0.3° | 0.1° |
| N16 | C15 | C14 | H20 | 1.2° | 0.2° |
| N16 | C17 | N18 | O23 | 176.9° | 180.0° |
| N16 | C17 | N18 | C19 | 179.4° | 180.0° |
| N16 | C17 | N18 | H22 | 0.5° | 0.0° |
| C17 | N18 | C19 | H22 | 180.0° | 180.0° |
| C17 | N18 | C19 | C20 | 75.9° | 180.0° |
| N18 | C17 | N16 | H21 | 1.0° | 5.3° |
| C17 | N18 | C19 | H23 | 43.9° | 60.0° |
| C17 | N18 | C19 | H24 | 164.3° | 60.0° |
| O23 | C17 | N18 | C19 | 2.6° | 0.0° |
| O23 | C17 | N16 | H21 | 175.7° | 174.7° |
| O23 | C17 | N18 | H22 | 177.4° | 180.0° |
| N18 | C19 | C20 | H23 | 119.8° | 119.9° |
| N18 | C19 | C20 | H24 | 119.8° | 120.0° |
| N18 | C19 | C20 | O21 | 138.7° | 65.0° |
| N18 | C19 | C20 | H3 | 19.0° | 175.0° |
| N18 | C19 | C20 | H4 | 101.5° | 55.0° |
| N18 | C19 | H23 | H24 | 120.6° | 120.0° |
| C19 | C20 | O21 | H3 | 119.7° | 120.0° |
| C19 | C20 | O21 | H4 | 119.7° | 119.9° |
| C19 | C20 | O21 | C22 | 75.3° | 180.0° |
| C19 | C20 | H3 | H4 | 120.8° | 119.9° |
| C20 | C19 | N18 | H22 | 104.1° | 0.0° |
| C20 | C19 | H23 | H24 | 120.5° | 120.0° |
| O21 | C20 | H3 | H4 | 120.8° | 120.0° |
| C20 | O21 | C22 | H5 | 180.0° | 60.0° |
| C20 | O21 | C22 | H6 | 60.0° | 180.0° |
| C20 | O21 | C22 | H7 | 60.0° | 59.9° |
| O21 | C20 | C19 | H23 | 101.5° | 175.1° |
| O21 | C20 | C19 | H24 | 18.9° | 55.0° |
| C22 | O21 | C20 | H3 | 165.0° | 60.0° |
| C22 | O21 | C20 | H4 | 44.5° | 60.1° |
| O21 | C22 | H5 | H6 | 120.0° | 120.0° |
| O21 | C22 | H5 | H7 | 120.0° | 119.9° |
| O21 | C22 | H6 | H7 | 120.0° | 120.0° |
| H1 | C7 | C8 | H2 | 1.6° | 0.0° |
| H3 | C20 | C19 | H23 | 138.8° | 55.0° |
| H3 | C20 | C19 | H24 | 100.8° | 65.0° |
| H4 | C20 | C19 | H23 | 18.3° | 65.0° |
| H4 | C20 | C19 | H24 | 138.7° | 175.0° |
| H5 | C22 | H6 | H7 | 120.0° | 120.1° |
| H9 | C33 | H10 | H11 | 120.0° | 120.0° |
| H9 | C33 | C32 | H12 | 66.4° | 60.0° |
| H10 | C33 | C32 | H12 | 173.6° | 180.0° |
| H11 | C33 | C32 | H12 | 53.7° | 60.0° |
| H12 | C32 | C34 | H13 | 65.5° | 180.0° |
| H12 | C32 | C34 | H14 | 54.5° | 60.0° |
| H12 | C32 | C34 | H15 | 174.4° | 60.0° |
| H13 | C34 | H14 | H15 | 120.0° | 120.0° |
| H16 | C30 | C31 | H17 | 1.2° | 0.0° |
| H18 | C3 | N4 | H19 | 1.8° | 0.0° |
| H22 | N18 | C19 | H23 | 136.1° | 120.0° |
| H22 | N18 | C19 | H24 | 15.7° | 120.0° |
