XLQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.34Å | |
| C1 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | F1 | sing | 1.40Å | 1.33Å | |
| C5 | F2 | sing | 1.40Å | 1.33Å | |
| C5 | F3 | sing | 1.40Å | 1.35Å | |
| C3 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | N4 | sing | 1.35Å | 1.36Å | |
| N4 | C7 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | F4 | sing | 1.40Å | 1.33Å | |
| C14 | F5 | sing | 1.40Å | 1.34Å | |
| C14 | F6 | sing | 1.40Å | 1.34Å | |
| N4 | C15 | sing | 1.47Å | 1.46Å | |
| C1 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.53Å | 1.53Å | |
| C2 | C15 | sing | 1.51Å | 1.49Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 115.8° | 119.1° |
| N1 | C1 | N3 | 117.6° | 119.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.4° | 120.0° |
| C1 | N2 | C2 | 115.7° | 120.5° |
| N2 | C1 | N3 | 126.5° | 121.9° |
| N2 | C2 | C3 | 121.2° | 119.5° |
| N2 | C2 | C15 | 127.9° | 134.2° |
| C2 | C3 | C4 | 120.6° | 118.2° |
| C2 | C3 | C6 | 106.8° | 108.4° |
| C3 | C2 | C15 | 110.9° | 106.3° |
| C3 | C4 | N3 | 118.1° | 118.8° |
| C3 | C4 | C5 | 123.8° | 120.6° |
| C4 | C3 | C6 | 132.5° | 133.4° |
| N3 | C4 | C5 | 117.6° | 120.6° |
| C4 | N3 | C1 | 117.8° | 121.1° |
| C4 | C5 | F1 | 117.0° | 109.5° |
| C4 | C5 | F2 | 112.1° | 109.5° |
| C4 | C5 | F3 | 110.7° | 109.5° |
| F1 | C5 | F2 | 106.7° | 109.5° |
| F1 | C5 | F3 | 103.0° | 109.5° |
| F2 | C5 | F3 | 106.5° | 109.5° |
| C3 | C6 | O1 | 128.2° | 124.8° |
| C3 | C6 | N4 | 106.9° | 110.3° |
| O1 | C6 | N4 | 124.9° | 124.8° |
| C6 | N4 | C7 | 124.2° | 125.6° |
| C6 | N4 | C15 | 113.7° | 108.7° |
| N4 | C7 | C8 | 115.9° | 109.5° |
| C7 | N4 | C15 | 122.0° | 125.6° |
| N4 | C7 | H3 | 107.8° | 109.4° |
| N4 | C7 | H4 | 107.8° | 109.5° |
| C7 | C8 | C9 | 106.6° | 109.5° |
| C7 | C8 | C13 | 111.8° | 109.5° |
| C8 | C7 | H3 | 107.8° | 109.5° |
| C8 | C7 | H4 | 107.9° | 109.5° |
| C7 | C8 | H5 | 108.9° | 109.5° |
| C8 | C9 | C10 | 114.5° | 109.5° |
| C9 | C8 | C13 | 111.7° | 109.5° |
| C9 | C8 | H5 | 108.8° | 109.5° |
| C8 | C9 | H6 | 108.2° | 109.5° |
| C8 | C9 | H7 | 108.2° | 109.4° |
| C9 | C10 | C11 | 111.3° | 109.5° |
| C10 | C9 | H6 | 108.2° | 109.5° |
| C10 | C9 | H7 | 108.2° | 109.5° |
| C9 | C10 | H8 | 109.0° | 109.5° |
| C9 | C10 | H9 | 109.0° | 109.5° |
| C10 | C11 | C12 | 112.5° | 109.5° |
| C11 | C10 | H8 | 109.0° | 109.4° |
| C11 | C10 | H9 | 109.0° | 109.5° |
| C10 | C11 | H10 | 108.7° | 109.5° |
| C10 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | C13 | 110.6° | 109.5° |
| C11 | C12 | C14 | 111.2° | 109.5° |
| C12 | C11 | H10 | 108.7° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | H12 | 107.6° | 109.5° |
| C13 | C12 | C14 | 112.4° | 109.5° |
| C12 | C13 | C8 | 113.7° | 109.5° |
| C13 | C12 | H12 | 107.5° | 109.5° |
| C12 | C13 | H13 | 108.4° | 109.5° |
| C12 | C13 | H14 | 108.4° | 109.5° |
| C12 | C14 | F4 | 114.5° | 109.4° |
| C12 | C14 | F5 | 111.6° | 109.5° |
| C12 | C14 | F6 | 112.2° | 109.5° |
| C14 | C12 | H12 | 107.4° | 109.4° |
| F4 | C14 | F5 | 105.5° | 109.5° |
| F4 | C14 | F6 | 105.0° | 109.5° |
| F5 | C14 | F6 | 107.4° | 109.5° |
| N4 | C15 | C2 | 101.1° | 106.3° |
| N4 | C15 | H16 | 111.5° | 110.1° |
| N4 | C15 | H15 | 111.5° | 110.1° |
| C13 | C8 | H5 | 108.9° | 109.5° |
| C8 | C13 | H13 | 108.4° | 109.5° |
| C8 | C13 | H14 | 108.4° | 109.5° |
| C2 | C15 | H16 | 111.5° | 110.1° |
| C2 | C15 | H15 | 111.5° | 110.1° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.4° | 109.4° |
| H16 | C15 | H15 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | N3 | 179.8° | 179.9° |
| N1 | C1 | N2 | C2 | 179.7° | 179.9° |
| N1 | C1 | N3 | C4 | 178.7° | 179.9° |
| C1 | N1 | H1 | H2 | 120.0° | 179.9° |
| C1 | N2 | C2 | C3 | 1.1° | 0.0° |
| N2 | C1 | N3 | C4 | 1.2° | 0.0° |
| C1 | N2 | C2 | C15 | 179.2° | 180.0° |
| N2 | C1 | N1 | H1 | 0.0° | 0.1° |
| N2 | C1 | N1 | H2 | 120.0° | 180.0° |
| N2 | C2 | C3 | C15 | 179.7° | 180.0° |
| N2 | C2 | C3 | C4 | 0.3° | 0.1° |
| N2 | C2 | C3 | C6 | 179.5° | 180.0° |
| N2 | C2 | C15 | N4 | 176.6° | 180.0° |
| C2 | N2 | C1 | N3 | 0.4° | 0.0° |
| N2 | C2 | C15 | H16 | 64.8° | 60.8° |
| N2 | C2 | C15 | H15 | 58.0° | 60.8° |
| C2 | C3 | C4 | C6 | 179.6° | 179.9° |
| C2 | C3 | C4 | N3 | 1.4° | 0.1° |
| C2 | C3 | C4 | C5 | 173.3° | 179.7° |
| C2 | C3 | C6 | O1 | 173.9° | 180.0° |
| C2 | C3 | C6 | N4 | 4.5° | 0.0° |
| C3 | C2 | C15 | N4 | 3.7° | 0.0° |
| C3 | C2 | C15 | H16 | 114.9° | 119.2° |
| C3 | C2 | C15 | H15 | 122.3° | 119.2° |
| C3 | C4 | N3 | C5 | 172.4° | 179.8° |
| C3 | C4 | C5 | F1 | 53.5° | 174.8° |
| C3 | C4 | C5 | F2 | 177.2° | 54.8° |
| C3 | C4 | C5 | F3 | 64.0° | 65.2° |
| C4 | C3 | C6 | O1 | 5.8° | 0.1° |
| C4 | C3 | C6 | N4 | 175.8° | 179.9° |
| C3 | C4 | N3 | C1 | 2.0° | 0.0° |
| C4 | C3 | C2 | C15 | 180.0° | 179.9° |
| N3 | C4 | C5 | F1 | 134.5° | 5.0° |
| N3 | C4 | C5 | F2 | 10.8° | 125.0° |
| N3 | C4 | C5 | F3 | 107.9° | 115.0° |
| N3 | C4 | C3 | C6 | 179.0° | 179.9° |
| C4 | C5 | F1 | F2 | 126.4° | 120.0° |
| C4 | C5 | F1 | F3 | 121.6° | 120.0° |
| C4 | C5 | F2 | F3 | 121.2° | 120.0° |
| C5 | C4 | C3 | C6 | 7.1° | 0.1° |
| C5 | C4 | N3 | C1 | 174.4° | 179.8° |
| F1 | C5 | F2 | F3 | 109.5° | 120.0° |
| C3 | C6 | O1 | N4 | 178.1° | 180.0° |
| C3 | C6 | N4 | C7 | 170.1° | 180.0° |
| C3 | C6 | N4 | C15 | 7.4° | 0.0° |
| C6 | C3 | C2 | C15 | 0.3° | 0.1° |
| O1 | C6 | N4 | C7 | 11.5° | 0.0° |
| O1 | C6 | N4 | C15 | 171.1° | 180.0° |
| C6 | N4 | C7 | C15 | 177.2° | 180.0° |
| C6 | N4 | C7 | C8 | 130.9° | 90.0° |
| C6 | N4 | C15 | C2 | 6.9° | 0.0° |
| C6 | N4 | C7 | H3 | 10.0° | 150.0° |
| C6 | N4 | C7 | H4 | 108.1° | 30.0° |
| C6 | N4 | C15 | H16 | 111.8° | 119.2° |
| C6 | N4 | C15 | H15 | 125.5° | 119.2° |
| N4 | C7 | C8 | H3 | 120.9° | 120.0° |
| N4 | C7 | C8 | H4 | 120.9° | 120.0° |
| N4 | C7 | C8 | C9 | 179.6° | 65.0° |
| N4 | C7 | C8 | C13 | 57.2° | 175.0° |
| C7 | N4 | C15 | C2 | 170.6° | 179.9° |
| N4 | C7 | H3 | H4 | 117.1° | 120.0° |
| N4 | C7 | C8 | H5 | 63.1° | 55.0° |
| C7 | N4 | C15 | H16 | 70.8° | 60.8° |
| C7 | N4 | C15 | H15 | 52.0° | 60.8° |
| C7 | C8 | C9 | C13 | 122.4° | 120.0° |
| C7 | C8 | C9 | H5 | 117.3° | 120.0° |
| C7 | C8 | C9 | C10 | 170.2° | 180.0° |
| C7 | C8 | C13 | C12 | 168.7° | 180.0° |
| C8 | C7 | N4 | C15 | 51.9° | 90.0° |
| C7 | C8 | C13 | H5 | 120.4° | 120.0° |
| C8 | C7 | H3 | H4 | 117.1° | 120.0° |
| C7 | C8 | C9 | H6 | 49.4° | 60.0° |
| C7 | C8 | C9 | H7 | 69.1° | 60.0° |
| C7 | C8 | C13 | H13 | 48.1° | 60.0° |
| C7 | C8 | C13 | H14 | 70.6° | 60.0° |
| C8 | C9 | C10 | H6 | 120.8° | 120.0° |
| C8 | C9 | C10 | H7 | 120.7° | 120.0° |
| C8 | C9 | C10 | C11 | 50.2° | 60.0° |
| C9 | C8 | C13 | C12 | 49.4° | 60.0° |
| C9 | C8 | C13 | H5 | 120.2° | 120.0° |
| C9 | C8 | C7 | H3 | 58.7° | 175.0° |
| C9 | C8 | C7 | H4 | 59.5° | 55.0° |
| C8 | C9 | H6 | H7 | 117.7° | 120.0° |
| C8 | C9 | C10 | H8 | 170.5° | 180.0° |
| C8 | C9 | C10 | H9 | 70.1° | 60.0° |
| C9 | C8 | C13 | H13 | 71.3° | 180.0° |
| C9 | C8 | C13 | H14 | 170.0° | 60.0° |
| C9 | C10 | C11 | H8 | 120.2° | 120.0° |
| C9 | C10 | C11 | H9 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 54.2° | 60.0° |
| C10 | C9 | C8 | C13 | 47.7° | 60.0° |
| C10 | C9 | C8 | H5 | 72.5° | 60.0° |
| C10 | C9 | H6 | H7 | 117.7° | 120.0° |
| C9 | C10 | H8 | H9 | 119.2° | 120.0° |
| C9 | C10 | C11 | H10 | 66.2° | 60.0° |
| C9 | C10 | C11 | H11 | 174.7° | 180.0° |
| C10 | C11 | C12 | H10 | 120.4° | 120.0° |
| C10 | C11 | C12 | H11 | 120.5° | 120.0° |
| C10 | C11 | C12 | C13 | 55.9° | 60.0° |
| C10 | C11 | C12 | C14 | 178.6° | 180.0° |
| C11 | C10 | C9 | H6 | 70.5° | 60.0° |
| C11 | C10 | C9 | H7 | 170.9° | 180.0° |
| C11 | C10 | H8 | H9 | 119.2° | 120.0° |
| C10 | C11 | H10 | H11 | 118.6° | 120.0° |
| C10 | C11 | C12 | H12 | 61.2° | 60.1° |
| C11 | C12 | C13 | C14 | 124.9° | 120.0° |
| C11 | C12 | C13 | H12 | 117.2° | 120.1° |
| C11 | C12 | C14 | H12 | 117.5° | 120.0° |
| C11 | C12 | C14 | F4 | 73.9° | 60.0° |
| C11 | C12 | C14 | F5 | 166.3° | 180.0° |
| C11 | C12 | C14 | F6 | 45.7° | 60.0° |
| C11 | C12 | C13 | C8 | 53.7° | 60.0° |
| C12 | C11 | C10 | H8 | 174.5° | 180.0° |
| C12 | C11 | C10 | H9 | 66.0° | 60.0° |
| C12 | C11 | H10 | H11 | 118.6° | 120.0° |
| C11 | C12 | C13 | H13 | 67.0° | 180.0° |
| C11 | C12 | C13 | H14 | 174.3° | 60.0° |
| C13 | C12 | C14 | H12 | 117.9° | 120.0° |
| C13 | C12 | C14 | F4 | 50.7° | 180.0° |
| C13 | C12 | C14 | F5 | 69.1° | 60.0° |
| C13 | C12 | C14 | F6 | 170.3° | 60.0° |
| C12 | C13 | C8 | H13 | 120.7° | 120.0° |
| C12 | C13 | C8 | H14 | 120.6° | 120.0° |
| C12 | C13 | C8 | H5 | 70.8° | 60.0° |
| C13 | C12 | C11 | H10 | 64.5° | 60.0° |
| C13 | C12 | C11 | H11 | 176.4° | 180.0° |
| C12 | C13 | H13 | H14 | 118.1° | 120.0° |
| C12 | C14 | F4 | F5 | 123.1° | 120.0° |
| C12 | C14 | F4 | F6 | 123.5° | 120.0° |
| C12 | C14 | F5 | F6 | 123.3° | 120.0° |
| C14 | C12 | C13 | C8 | 178.6° | 180.0° |
| C14 | C12 | C11 | H10 | 61.0° | 60.0° |
| C14 | C12 | C11 | H11 | 58.1° | 60.0° |
| C14 | C12 | C13 | H13 | 57.9° | 60.0° |
| C14 | C12 | C13 | H14 | 60.8° | 60.0° |
| F4 | C14 | F5 | F6 | 111.7° | 120.0° |
| F4 | C14 | C12 | H12 | 168.7° | 60.0° |
| F5 | C14 | C12 | H12 | 48.8° | 60.0° |
| F6 | C14 | C12 | H12 | 71.7° | 180.0° |
| N4 | C15 | C2 | H16 | 118.6° | 119.2° |
| N4 | C15 | C2 | H15 | 118.6° | 119.2° |
| C15 | N4 | C7 | H3 | 172.8° | 30.0° |
| C15 | N4 | C7 | H4 | 69.1° | 150.0° |
| N4 | C15 | H16 | H15 | 123.9° | 121.6° |
| N3 | C1 | N1 | H1 | 179.8° | 180.0° |
| N3 | C1 | N1 | H2 | 60.1° | 0.1° |
| C13 | C8 | C7 | H3 | 63.7° | 55.0° |
| C13 | C8 | C7 | H4 | 178.2° | 65.0° |
| C13 | C8 | C9 | H6 | 73.0° | 60.0° |
| C13 | C8 | C9 | H7 | 168.5° | 180.0° |
| C8 | C13 | C12 | H12 | 63.5° | 60.1° |
| C8 | C13 | H13 | H14 | 118.0° | 120.0° |
| C2 | C15 | H16 | H15 | 123.9° | 121.6° |
| H3 | C7 | C8 | H5 | 175.9° | 65.0° |
| H4 | C7 | C8 | H5 | 57.8° | 175.0° |
| H5 | C8 | C9 | H6 | 166.8° | NaN° |
| H5 | C8 | C9 | H7 | 48.2° | 60.0° |
| H5 | C8 | C13 | H13 | 168.5° | 60.0° |
| H5 | C8 | C13 | H14 | 49.8° | 180.0° |
| H6 | C9 | C10 | H8 | 49.7° | 60.0° |
| H6 | C9 | C10 | H9 | 169.2° | NaN° |
| H7 | C9 | C10 | H8 | 68.8° | 60.0° |
| H7 | C9 | C10 | H9 | 50.7° | 60.0° |
| H8 | C10 | C11 | H10 | 54.0° | 60.0° |
| H8 | C10 | C11 | H11 | 65.1° | 60.0° |
| H9 | C10 | C11 | H10 | 173.5° | 180.0° |
| H9 | C10 | C11 | H11 | 54.4° | 60.0° |
| H10 | C11 | C12 | H12 | 178.3° | 179.9° |
| H11 | C11 | C12 | H12 | 59.2° | 59.9° |
| H12 | C12 | C13 | H13 | 175.8° | 60.0° |
| H12 | C12 | C13 | H14 | 57.1° | 180.0° |
