XQP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C13 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C7 | O3 | sing | 1.43Å | 1.42Å | |
| O4 | C8 | doub | 1.21Å | 1.23Å | |
| O3 | C6 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | N2 | sing | 1.35Å | 1.34Å | |
| C9 | C16 | sing | 1.51Å | 1.54Å | |
| N2 | C6 | sing | 1.46Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C1 | sing | 1.51Å | 1.53Å | |
| C16 | O7 | doub | 1.21Å | 1.21Å | |
| C16 | O6 | sing | 1.34Å | 1.21Å | |
| C5 | O2 | sing | 1.43Å | 1.43Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| O10 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| O2 | C4 | sing | 1.43Å | 1.43Å | |
| N1 | C2 | sing | 1.40Å | 1.37Å | |
| C4 | C3 | sing | 1.50Å | 1.50Å | |
| C2 | C3 | doub | 1.33Å | 1.35Å | |
| C2 | C20 | sing | 1.47Å | 1.52Å | |
| O8 | C20 | doub | 1.22Å | 1.22Å | |
| C3 | C17 | sing | 1.51Å | 1.51Å | |
| C20 | O9 | sing | 1.35Å | 1.22Å | |
| N4 | N3 | sing | 1.28Å | 1.37Å | Aromatic |
| N4 | N5 | doub | 1.29Å | 1.30Å | Aromatic |
| N3 | C18 | doub | 1.32Å | 1.32Å | Aromatic |
| N5 | N6 | sing | 1.41Å | 1.35Å | Aromatic |
| C17 | S1 | sing | 1.81Å | 1.82Å | |
| C18 | N6 | sing | 1.35Å | 1.35Å | Aromatic |
| C18 | S1 | sing | 1.76Å | 1.74Å | |
| N6 | C19 | sing | 1.46Å | 1.46Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| O5 | H20 | sing | 0.97Å | 0.95Å | |
| O6 | H21 | sing | 0.97Å | 0.95Å | |
| O9 | H22 | sing | 0.97Å | 0.95Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C13 | C12 | 120.3° | 120.0° |
| O5 | C13 | C14 | 120.1° | 120.0° |
| C13 | O5 | H20 | 109.5° | 114.0° |
| C13 | C12 | C11 | 119.9° | 119.9° |
| C12 | C13 | C14 | 119.7° | 119.9° |
| C13 | C12 | H10 | 120.1° | 120.1° |
| C12 | C11 | C10 | 121.4° | 120.0° |
| C12 | C11 | H9 | 119.3° | 120.0° |
| C11 | C12 | H10 | 120.1° | 120.0° |
| C13 | C14 | C15 | 119.8° | 119.9° |
| C13 | C14 | H11 | 120.1° | 120.1° |
| C11 | C10 | C15 | 117.8° | 120.1° |
| C11 | C10 | C9 | 121.0° | 119.9° |
| C10 | C11 | H9 | 119.3° | 120.0° |
| C14 | C15 | C10 | 121.5° | 120.1° |
| C15 | C14 | H11 | 120.1° | 120.0° |
| C14 | C15 | H12 | 119.3° | 119.9° |
| C15 | C10 | C9 | 121.2° | 119.9° |
| C10 | C15 | H12 | 119.3° | 120.0° |
| C10 | C9 | C8 | 111.9° | 109.5° |
| C10 | C9 | C16 | 111.1° | 109.5° |
| C10 | C9 | H8 | 106.9° | 109.5° |
| C7 | O3 | C6 | 116.6° | 114.0° |
| O3 | C7 | H5 | 109.5° | 109.5° |
| O3 | C7 | H6 | 109.5° | 109.4° |
| O3 | C7 | H7 | 109.5° | 109.5° |
| O4 | C8 | C9 | 121.4° | 120.0° |
| O4 | C8 | N2 | 123.5° | 120.0° |
| O3 | C6 | N2 | 111.1° | 109.5° |
| O3 | C6 | C5 | 108.3° | 109.5° |
| O3 | C6 | C1 | 107.4° | 109.5° |
| C9 | C8 | N2 | 115.1° | 120.0° |
| C8 | C9 | C16 | 113.1° | 109.4° |
| C8 | C9 | H8 | 106.8° | 109.5° |
| C8 | N2 | C6 | 123.5° | 120.0° |
| C8 | N2 | H2 | 118.2° | 120.0° |
| C9 | C16 | O7 | 118.2° | 120.1° |
| C9 | C16 | O6 | 117.6° | 119.9° |
| C16 | C9 | H8 | 106.6° | 109.6° |
| N2 | C6 | C5 | 111.8° | 109.5° |
| N2 | C6 | C1 | 109.4° | 109.4° |
| C6 | N2 | H2 | 118.3° | 120.0° |
| C5 | C6 | C1 | 108.7° | 109.4° |
| C6 | C5 | O2 | 111.4° | 109.8° |
| C6 | C5 | N1 | 108.7° | 110.1° |
| C6 | C5 | H4 | 107.1° | 109.9° |
| C6 | C1 | O10 | 119.5° | 120.0° |
| C6 | C1 | O1 | 118.1° | 120.0° |
| O7 | C16 | O6 | 124.2° | 120.0° |
| C16 | O6 | H21 | 109.5° | 117.0° |
| O2 | C5 | N1 | 113.2° | 107.9° |
| C5 | O2 | C4 | 114.8° | 113.6° |
| O2 | C5 | H4 | 108.3° | 109.8° |
| C5 | N1 | C2 | 123.4° | 118.1° |
| N1 | C5 | H4 | 107.9° | 109.3° |
| C5 | N1 | H3 | 105.9° | 121.0° |
| O10 | C1 | O1 | 122.3° | 120.0° |
| C1 | O1 | H1 | 109.5° | 117.0° |
| O2 | C4 | C3 | 110.3° | 110.4° |
| O2 | C4 | H18 | 109.3° | 109.3° |
| O2 | C4 | H19 | 109.3° | 109.2° |
| N1 | C2 | C3 | 118.8° | 120.0° |
| N1 | C2 | C20 | 116.1° | 120.1° |
| C2 | N1 | H3 | 105.9° | 120.9° |
| C4 | C3 | C2 | 115.8° | 121.5° |
| C4 | C3 | C17 | 120.0° | 119.2° |
| C3 | C4 | H18 | 109.3° | 109.4° |
| C3 | C4 | H19 | 109.3° | 109.4° |
| C3 | C2 | C20 | 125.0° | 120.0° |
| C2 | C3 | C17 | 124.2° | 119.2° |
| C2 | C20 | O8 | 115.5° | 120.0° |
| C2 | C20 | O9 | 117.0° | 120.0° |
| O8 | C20 | O9 | 127.4° | 120.0° |
| C3 | C17 | S1 | 118.2° | 109.5° |
| C3 | C17 | H13 | 107.2° | 109.5° |
| C3 | C17 | H14 | 107.2° | 109.5° |
| C20 | O9 | H22 | 109.5° | 117.0° |
| N3 | N4 | N5 | 111.9° | 110.4° |
| N4 | N3 | C18 | 105.0° | 110.4° |
| N4 | N5 | N6 | 105.7° | 106.8° |
| N3 | C18 | N6 | 108.6° | 107.1° |
| N3 | C18 | S1 | 128.2° | 126.4° |
| N5 | N6 | C18 | 108.7° | 105.2° |
| N5 | N6 | C19 | 121.1° | 127.4° |
| C17 | S1 | C18 | 98.6° | 100.0° |
| S1 | C17 | H13 | 107.2° | 109.4° |
| S1 | C17 | H14 | 107.2° | 109.5° |
| N6 | C18 | S1 | 123.1° | 126.4° |
| C18 | N6 | C19 | 130.2° | 127.4° |
| N6 | C19 | H15 | 109.5° | 109.5° |
| N6 | C19 | H16 | 109.5° | 109.5° |
| N6 | C19 | H17 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.4° | 109.4° |
| H18 | C4 | H19 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C13 | C12 | C14 | 180.0° | 180.0° |
| O5 | C13 | C12 | C11 | 179.9° | 180.0° |
| O5 | C13 | C14 | C15 | 180.0° | 180.0° |
| O5 | C13 | C12 | H10 | 0.1° | 0.0° |
| O5 | C13 | C14 | H11 | 0.0° | 0.0° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.1° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C11 | H9 | 179.5° | 180.0° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C12 | C13 | O5 | H20 | 180.0° | 90.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.6° | 0.1° |
| C12 | C11 | C10 | C9 | 180.0° | 179.7° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.2° | 0.0° |
| C14 | C13 | C12 | H10 | 179.8° | 180.0° |
| C13 | C14 | C15 | H12 | 179.8° | 179.8° |
| C14 | C13 | O5 | H20 | 0.0° | 90.0° |
| C11 | C10 | C15 | C14 | 0.5° | 0.1° |
| C11 | C10 | C15 | C9 | 179.4° | 179.8° |
| C11 | C10 | C9 | C8 | 107.7° | 60.2° |
| C11 | C10 | C9 | C16 | 124.8° | 59.7° |
| C11 | C10 | C9 | H8 | 8.8° | 179.8° |
| C10 | C11 | C12 | H10 | 179.5° | 180.0° |
| C11 | C10 | C15 | H12 | 179.5° | 179.8° |
| C14 | C15 | C10 | H12 | 180.0° | 179.7° |
| C14 | C15 | C10 | C9 | 179.8° | 179.7° |
| C15 | C10 | C9 | C8 | 71.6° | 120.0° |
| C15 | C10 | C9 | C16 | 55.9° | 120.1° |
| C15 | C10 | C9 | H8 | 171.9° | 0.0° |
| C15 | C10 | C11 | H9 | 179.4° | 180.0° |
| C10 | C15 | C14 | H11 | 179.8° | 180.0° |
| C10 | C9 | C8 | O4 | 77.5° | 0.0° |
| C10 | C9 | C8 | C16 | 126.4° | 120.0° |
| C10 | C9 | C8 | H8 | 116.6° | 120.0° |
| C10 | C9 | C8 | N2 | 102.9° | 180.0° |
| C10 | C9 | C16 | H8 | 116.1° | 120.0° |
| C10 | C9 | C16 | O7 | 70.5° | 120.0° |
| C10 | C9 | C16 | O6 | 110.1° | 60.0° |
| C9 | C10 | C11 | H9 | 0.0° | 0.2° |
| C9 | C10 | C15 | H12 | 0.2° | 0.0° |
| C7 | O3 | C6 | N2 | 51.7° | 60.1° |
| C7 | O3 | C6 | C5 | 174.9° | 60.0° |
| C7 | O3 | C6 | C1 | 67.9° | 180.0° |
| O3 | C7 | H5 | H6 | 120.0° | 119.9° |
| O3 | C7 | H5 | H7 | 120.0° | 120.1° |
| O3 | C7 | H6 | H7 | 120.0° | 120.0° |
| O4 | C8 | C9 | N2 | 179.6° | 180.0° |
| O4 | C8 | C9 | C16 | 156.1° | 120.0° |
| O4 | C8 | N2 | C6 | 3.7° | 5.0° |
| O4 | C8 | N2 | H2 | 176.3° | 175.1° |
| O4 | C8 | C9 | H8 | 39.1° | 119.9° |
| O3 | C6 | N2 | C8 | 54.6° | 65.7° |
| O3 | C6 | N2 | C5 | 121.1° | 120.1° |
| O3 | C6 | N2 | C1 | 118.4° | 120.0° |
| O3 | C6 | C5 | C1 | 116.4° | 120.0° |
| O3 | C6 | C5 | O2 | 144.6° | 175.3° |
| O3 | C6 | C5 | N1 | 90.0° | 56.6° |
| O3 | C6 | C1 | O10 | 26.4° | 5.3° |
| O3 | C6 | C1 | O1 | 155.1° | 175.0° |
| O3 | C6 | N2 | H2 | 125.4° | 114.3° |
| O3 | C6 | C5 | H4 | 26.4° | 63.8° |
| C6 | O3 | C7 | H5 | 180.0° | 180.0° |
| C6 | O3 | C7 | H6 | 60.0° | 60.0° |
| C6 | O3 | C7 | H7 | 60.0° | 59.9° |
| C8 | C9 | C16 | H8 | 117.0° | 120.0° |
| C9 | C8 | N2 | C6 | 175.8° | 175.0° |
| C8 | C9 | C16 | O7 | 56.3° | 0.1° |
| C8 | C9 | C16 | O6 | 123.1° | 180.0° |
| C9 | C8 | N2 | H2 | 4.2° | 4.9° |
| N2 | C8 | C9 | C16 | 23.5° | 60.0° |
| C8 | N2 | C6 | H2 | 180.0° | 180.0° |
| C8 | N2 | C6 | C5 | 66.5° | 174.2° |
| C8 | N2 | C6 | C1 | 173.0° | 54.3° |
| N2 | C8 | C9 | H8 | 140.4° | 60.0° |
| C9 | C16 | O7 | O6 | 179.4° | 179.9° |
| C9 | C16 | O6 | H21 | 179.4° | 179.9° |
| N2 | C6 | C5 | C1 | 120.9° | 120.0° |
| N2 | C6 | C5 | O2 | 21.9° | 64.7° |
| N2 | C6 | C5 | N1 | 147.2° | 176.7° |
| N2 | C6 | C1 | O10 | 147.1° | 125.3° |
| N2 | C6 | C1 | O1 | 34.4° | 55.0° |
| N2 | C6 | C5 | H4 | 96.4° | 56.2° |
| C6 | C5 | O2 | N1 | 122.8° | 120.0° |
| C6 | C5 | O2 | H4 | 117.5° | 120.9° |
| C6 | C5 | N1 | H4 | 115.9° | 120.8° |
| C5 | C6 | C1 | O10 | 90.5° | 114.7° |
| C5 | C6 | C1 | O1 | 88.0° | 65.0° |
| C6 | C5 | O2 | C4 | 87.8° | 178.2° |
| C6 | C5 | N1 | C2 | 113.5° | 161.7° |
| C5 | C6 | N2 | H2 | 113.4° | 5.8° |
| C6 | C5 | N1 | H3 | 8.5° | 18.0° |
| C1 | C6 | C5 | O2 | 99.0° | 55.3° |
| C1 | C6 | C5 | N1 | 26.4° | 63.3° |
| C6 | C1 | O10 | O1 | 178.4° | 179.7° |
| C6 | C1 | O1 | H1 | 178.5° | 180.0° |
| C1 | C6 | N2 | H2 | 7.0° | 125.8° |
| C1 | C6 | C5 | H4 | 142.8° | 176.2° |
| O7 | C16 | C9 | H8 | 173.4° | 119.9° |
| O7 | C16 | O6 | H21 | 0.0° | 0.0° |
| O6 | C16 | C9 | H8 | 6.1° | 60.0° |
| O2 | C5 | N1 | H4 | 119.8° | 119.4° |
| O2 | C5 | N1 | C2 | 10.8° | 41.9° |
| C5 | O2 | C4 | C3 | 53.9° | 50.5° |
| C5 | O2 | C4 | H18 | 174.0° | 170.8° |
| C5 | O2 | C4 | H19 | 66.2° | 69.8° |
| O2 | C5 | N1 | H3 | 132.7° | 137.8° |
| N1 | C5 | O2 | C4 | 35.0° | 61.8° |
| C5 | N1 | C2 | H3 | 121.9° | 179.7° |
| C5 | N1 | C2 | C3 | 7.6° | 12.9° |
| C5 | N1 | C2 | C20 | 174.5° | 167.4° |
| O10 | C1 | O1 | H1 | 0.0° | 0.3° |
| O2 | C4 | C3 | H18 | 120.1° | 120.2° |
| O2 | C4 | C3 | H19 | 120.1° | 120.1° |
| O2 | C4 | C3 | C2 | 50.1° | 18.7° |
| O2 | C4 | C3 | C17 | 129.5° | 161.4° |
| C4 | O2 | C5 | H4 | 154.7° | 57.2° |
| O2 | C4 | H18 | H19 | 119.6° | 119.4° |
| N1 | C2 | C3 | C4 | 27.1° | 0.6° |
| N1 | C2 | C3 | C20 | 177.7° | 179.8° |
| N1 | C2 | C20 | O8 | 12.2° | 85.4° |
| N1 | C2 | C3 | C17 | 152.5° | 179.5° |
| N1 | C2 | C20 | O9 | 165.5° | 94.6° |
| C2 | N1 | C5 | H4 | 130.7° | 77.5° |
| C4 | C3 | C2 | C17 | 179.6° | 179.9° |
| C4 | C3 | C2 | C20 | 155.1° | 179.6° |
| C4 | C3 | C17 | S1 | 25.5° | 79.1° |
| C4 | C3 | C17 | H13 | 146.7° | 40.9° |
| C4 | C3 | C17 | H14 | 95.8° | 160.9° |
| C3 | C4 | H18 | H19 | 119.6° | 119.7° |
| C3 | C2 | C20 | O8 | 165.6° | 94.9° |
| C3 | C2 | C20 | O9 | 16.7° | 85.2° |
| C2 | C3 | C17 | S1 | 154.9° | 100.8° |
| C2 | C3 | C17 | H13 | 33.7° | 139.2° |
| C2 | C3 | C17 | H14 | 83.8° | 19.2° |
| C2 | C3 | C4 | H18 | 170.2° | 138.9° |
| C2 | C3 | C4 | H19 | 70.0° | 101.4° |
| C3 | C2 | N1 | H3 | 129.5° | 166.8° |
| C2 | C20 | O8 | O9 | 177.4° | 180.0° |
| C20 | C2 | C3 | C17 | 25.3° | 0.3° |
| C2 | C20 | O9 | H22 | 177.4° | 180.0° |
| C20 | C2 | N1 | H3 | 52.6° | 13.0° |
| O8 | C20 | O9 | H22 | 0.0° | 0.0° |
| C3 | C17 | S1 | H13 | 121.2° | 120.0° |
| C3 | C17 | S1 | H14 | 121.2° | 120.0° |
| C3 | C17 | S1 | C18 | 91.9° | 180.0° |
| C3 | C17 | H13 | H14 | 116.0° | 120.0° |
| C17 | C3 | C4 | H18 | 9.4° | 41.1° |
| C17 | C3 | C4 | H19 | 110.4° | 78.5° |
| N3 | N4 | N5 | N6 | 0.0° | 0.0° |
| N4 | N3 | C18 | N6 | 0.2° | 0.0° |
| N4 | N3 | C18 | S1 | 179.9° | 179.7° |
| N5 | N4 | N3 | C18 | 0.1° | 0.0° |
| N4 | N5 | N6 | C18 | 0.2° | 0.0° |
| N4 | N5 | N6 | C19 | 179.9° | 179.8° |
| N3 | C18 | N6 | N5 | 0.2° | 0.0° |
| N3 | C18 | S1 | C17 | 5.5° | 0.3° |
| N3 | C18 | N6 | S1 | 179.7° | 179.7° |
| N3 | C18 | N6 | C19 | 179.9° | 179.8° |
| N5 | N6 | C18 | C19 | 179.7° | 179.8° |
| N5 | N6 | C18 | S1 | 179.9° | 179.7° |
| N5 | N6 | C19 | H15 | 0.0° | 90.2° |
| N5 | N6 | C19 | H16 | 120.0° | 29.8° |
| N5 | N6 | C19 | H17 | 120.0° | 149.7° |
| C17 | S1 | C18 | N6 | 174.9° | 180.0° |
| S1 | C17 | H13 | H14 | 116.0° | 120.0° |
| C18 | N6 | C19 | H15 | 179.7° | 90.0° |
| C18 | N6 | C19 | H16 | 59.7° | 150.0° |
| C18 | N6 | C19 | H17 | 60.3° | 30.0° |
| S1 | C18 | N6 | C19 | 0.4° | 0.0° |
| C18 | S1 | C17 | H13 | 146.9° | 60.0° |
| C18 | S1 | C17 | H14 | 29.4° | 60.0° |
| N6 | C19 | H15 | H16 | 120.0° | 120.0° |
| N6 | C19 | H15 | H17 | 120.0° | 120.0° |
| N6 | C19 | H16 | H17 | 120.0° | 119.9° |
| H4 | C5 | N1 | H3 | 107.4° | 102.8° |
| H5 | C7 | H6 | H7 | 120.0° | 120.1° |
| H9 | C11 | C12 | H10 | 0.5° | 0.0° |
| H11 | C14 | C15 | H12 | 0.2° | 0.3° |
| H15 | C19 | H16 | H17 | 120.0° | 120.1° |
