XJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.38Å | |
| O2 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O3 | doub | 1.21Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C8 | sing | 1.41Å | 1.39Å | |
| C8 | C9 | doub | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | N2 | sing | 1.37Å | 1.36Å | |
| N2 | C11 | sing | 1.47Å | 1.44Å | |
| N2 | N3 | sing | 1.40Å | 1.42Å | |
| N3 | C12 | sing | 1.40Å | 1.44Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C18 | sing | 1.35Å | 1.37Å | |
| C18 | O4 | doub | 1.22Å | 1.22Å | |
| C5 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C18 | sing | 1.46Å | 1.42Å | |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 120.0° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C2 | C3 | 126.8° | 120.0° |
| O1 | C2 | C20 | 113.9° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C3 | C2 | C20 | 119.3° | 120.0° |
| C2 | C3 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H5 | 119.7° | 120.1° |
| C4 | C3 | H4 | 120.0° | 119.9° |
| C4 | C5 | O2 | 115.3° | 120.0° |
| C4 | C5 | C19 | 118.7° | 120.0° |
| C5 | C4 | H5 | 119.7° | 119.9° |
| C5 | O2 | C6 | 117.0° | 117.0° |
| O2 | C5 | C19 | 126.0° | 120.0° |
| O2 | C6 | C7 | 115.8° | 109.5° |
| O2 | C6 | H6 | 107.9° | 109.5° |
| O2 | C6 | H7 | 107.9° | 109.5° |
| C6 | C7 | O3 | 133.4° | 120.0° |
| C6 | C7 | N1 | 107.7° | 120.0° |
| C7 | C6 | H6 | 107.9° | 109.4° |
| C7 | C6 | H7 | 107.9° | 109.4° |
| O3 | C7 | N1 | 118.6° | 120.0° |
| C7 | N1 | C8 | 117.6° | 120.0° |
| C7 | N1 | H8 | 121.2° | 120.0° |
| N1 | C8 | C9 | 126.6° | 126.4° |
| N1 | C8 | C18 | 122.2° | 126.4° |
| C8 | N1 | H8 | 121.2° | 120.0° |
| C8 | C9 | C10 | 128.5° | 125.7° |
| C8 | C9 | N2 | 106.6° | 108.6° |
| C9 | C8 | C18 | 111.1° | 107.2° |
| C10 | C9 | N2 | 124.9° | 125.7° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.4° |
| C9 | N2 | C11 | 120.9° | 125.4° |
| C9 | N2 | N3 | 109.7° | 109.2° |
| C11 | N2 | N3 | 129.4° | 125.5° |
| N2 | C11 | H14 | 109.5° | 109.4° |
| N2 | C11 | H12 | 109.5° | 109.4° |
| N2 | C11 | H13 | 109.4° | 109.4° |
| N2 | N3 | C12 | 126.6° | 125.9° |
| N2 | N3 | C18 | 107.0° | 108.1° |
| N3 | C12 | C13 | 122.5° | 120.1° |
| C12 | N3 | C18 | 126.3° | 126.0° |
| N3 | C12 | C17 | 117.9° | 120.1° |
| C12 | C13 | C14 | 119.2° | 119.9° |
| C13 | C12 | C17 | 119.6° | 119.9° |
| C12 | C13 | H15 | 120.4° | 120.0° |
| C13 | C14 | C15 | 121.9° | 120.1° |
| C13 | C14 | H16 | 119.1° | 120.0° |
| C14 | C13 | H15 | 120.4° | 120.0° |
| C14 | C15 | C16 | 118.0° | 120.2° |
| C15 | C14 | H16 | 119.1° | 119.9° |
| C14 | C15 | H17 | 121.0° | 119.9° |
| C15 | C16 | C17 | 121.3° | 120.0° |
| C16 | C15 | H17 | 121.0° | 119.9° |
| C15 | C16 | H18 | 119.3° | 120.0° |
| C16 | C17 | C12 | 119.8° | 119.9° |
| C17 | C16 | H18 | 119.4° | 120.0° |
| C16 | C17 | H19 | 120.0° | 120.1° |
| N3 | C18 | O4 | 124.7° | 126.6° |
| N3 | C18 | C8 | 105.6° | 106.9° |
| O4 | C18 | C8 | 129.8° | 126.5° |
| C5 | C19 | C20 | 120.3° | 120.0° |
| C5 | C19 | H20 | 119.8° | 120.0° |
| C19 | C20 | C2 | 120.9° | 120.0° |
| C20 | C19 | H20 | 119.9° | 120.0° |
| C19 | C20 | H21 | 119.5° | 120.0° |
| C2 | C20 | H21 | 119.5° | 120.0° |
| C12 | C17 | H19 | 120.1° | 120.0° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H14 | C11 | H12 | 109.4° | 109.5° |
| H14 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H10 | C10 | H9 | 109.4° | 109.5° |
| H11 | C10 | H9 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 53.4° | 180.0° |
| C1 | O1 | C2 | C20 | 127.4° | 0.1° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C2 | C3 | C20 | 179.2° | 179.9° |
| O1 | C2 | C3 | C4 | 176.8° | 180.0° |
| O1 | C2 | C20 | C19 | 175.3° | 179.7° |
| O1 | C2 | C3 | H4 | 3.2° | 0.0° |
| C2 | O1 | C1 | H3 | 180.0° | 59.9° |
| C2 | O1 | C1 | H1 | 60.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 179.9° |
| O1 | C2 | C20 | H21 | 4.6° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C2 | C20 | C19 | 4.0° | 0.3° |
| C2 | C3 | C4 | H5 | 178.9° | 179.8° |
| C3 | C2 | C20 | H21 | 176.1° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | O2 | 177.4° | 179.7° |
| C3 | C4 | C5 | C19 | 1.3° | 0.3° |
| C4 | C3 | C2 | C20 | 2.4° | 0.0° |
| C4 | C5 | O2 | C19 | 178.6° | 180.0° |
| C4 | C5 | O2 | C6 | 162.8° | 180.0° |
| C4 | C5 | C19 | C20 | 2.9° | 0.6° |
| C5 | C4 | C3 | H4 | 178.9° | 180.0° |
| C4 | C5 | C19 | H20 | 177.1° | 180.0° |
| C5 | O2 | C6 | C7 | 161.1° | 180.0° |
| O2 | C5 | C19 | C20 | 175.7° | 179.4° |
| O2 | C5 | C4 | H5 | 2.7° | 0.0° |
| C5 | O2 | C6 | H6 | 40.2° | 60.1° |
| C5 | O2 | C6 | H7 | 77.9° | 60.0° |
| O2 | C5 | C19 | H20 | 4.3° | 0.0° |
| O2 | C6 | C7 | H6 | 120.9° | 120.0° |
| O2 | C6 | C7 | H7 | 120.9° | 120.0° |
| O2 | C6 | C7 | O3 | 43.2° | 0.0° |
| O2 | C6 | C7 | N1 | 143.2° | 180.0° |
| C6 | O2 | C5 | C19 | 15.8° | 0.0° |
| O2 | C6 | H6 | H7 | 117.1° | 120.1° |
| C6 | C7 | O3 | N1 | 173.1° | 180.0° |
| C6 | C7 | N1 | C8 | 178.7° | 175.0° |
| C7 | C6 | H6 | H7 | 117.1° | 119.9° |
| C6 | C7 | N1 | H8 | 1.2° | 5.1° |
| O3 | C7 | N1 | C8 | 6.5° | 5.0° |
| O3 | C7 | C6 | H6 | 77.7° | 120.0° |
| O3 | C7 | C6 | H7 | 164.1° | 120.0° |
| O3 | C7 | N1 | H8 | 173.5° | 174.9° |
| C7 | N1 | C8 | H8 | 180.0° | 180.0° |
| C7 | N1 | C8 | C9 | 73.7° | 125.8° |
| C7 | N1 | C8 | C18 | 106.0° | 54.5° |
| N1 | C7 | C6 | H6 | 95.9° | 60.0° |
| N1 | C7 | C6 | H7 | 22.2° | 60.0° |
| N1 | C8 | C9 | C18 | 179.7° | 179.7° |
| N1 | C8 | C9 | C10 | 0.2° | 0.3° |
| N1 | C8 | C9 | N2 | 179.8° | 179.7° |
| N1 | C8 | C18 | N3 | 179.9° | 179.7° |
| N1 | C8 | C18 | O4 | 0.9° | 0.2° |
| C8 | C9 | C10 | N2 | 180.0° | 179.9° |
| C8 | C9 | N2 | C11 | 180.0° | 180.0° |
| C8 | C9 | N2 | N3 | 0.3° | 0.0° |
| C9 | C8 | C18 | N3 | 0.3° | 0.0° |
| C9 | C8 | C18 | O4 | 178.8° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 0.1° |
| C8 | C9 | C10 | H11 | 60.0° | 120.0° |
| C8 | C9 | C10 | H9 | 60.0° | 120.0° |
| C9 | C8 | N1 | H8 | 106.3° | 54.2° |
| C10 | C9 | N2 | C11 | 0.1° | 0.1° |
| C10 | C9 | N2 | N3 | 179.8° | 179.9° |
| C10 | C9 | C8 | C18 | 179.9° | 179.9° |
| C9 | C10 | H10 | H11 | 120.0° | 120.0° |
| C9 | C10 | H10 | H9 | 120.0° | 120.0° |
| C9 | C10 | H11 | H9 | 120.0° | 120.0° |
| C9 | N2 | C11 | N3 | 179.6° | 179.9° |
| C9 | N2 | N3 | C12 | 176.1° | 180.0° |
| C9 | N2 | N3 | C18 | 0.5° | 0.0° |
| N2 | C9 | C8 | C18 | 0.0° | 0.0° |
| C9 | N2 | C11 | H14 | 180.0° | 4.8° |
| C9 | N2 | C11 | H12 | 60.0° | 115.2° |
| C9 | N2 | C11 | H13 | 60.0° | 124.9° |
| N2 | C9 | C10 | H10 | 0.0° | 180.0° |
| N2 | C9 | C10 | H11 | 120.0° | 59.9° |
| N2 | C9 | C10 | H9 | 120.0° | 60.1° |
| C11 | N2 | N3 | C12 | 3.6° | 0.0° |
| C11 | N2 | N3 | C18 | 179.9° | 180.0° |
| N2 | C11 | H14 | H12 | 120.0° | 120.0° |
| N2 | C11 | H14 | H13 | 120.0° | 120.0° |
| N2 | C11 | H12 | H13 | 120.0° | 119.9° |
| N2 | N3 | C12 | C18 | 176.0° | 180.0° |
| N2 | N3 | C12 | C13 | 93.3° | 131.3° |
| N2 | N3 | C18 | O4 | 178.7° | 180.0° |
| N2 | N3 | C18 | C8 | 0.5° | 0.0° |
| N2 | N3 | C12 | C17 | 88.4° | 49.2° |
| N3 | N2 | C11 | H14 | 0.4° | 175.1° |
| N3 | N2 | C11 | H12 | 119.6° | 64.9° |
| N3 | N2 | C11 | H13 | 120.4° | 55.1° |
| N3 | C12 | C13 | C17 | 178.2° | 179.5° |
| N3 | C12 | C13 | C14 | 177.3° | 180.0° |
| N3 | C12 | C17 | C16 | 179.0° | 179.7° |
| C12 | N3 | C18 | O4 | 4.7° | 0.0° |
| C12 | N3 | C18 | C8 | 176.1° | 180.0° |
| N3 | C12 | C13 | H15 | 2.7° | 0.0° |
| N3 | C12 | C17 | H19 | 1.0° | 0.5° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.6° | 0.0° |
| C13 | C12 | C17 | C16 | 2.7° | 0.8° |
| C13 | C12 | N3 | C18 | 90.7° | 48.7° |
| C12 | C13 | C14 | H16 | 178.3° | 179.7° |
| C13 | C12 | C17 | H19 | 177.3° | 180.0° |
| C13 | C14 | C15 | H16 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 3.1° | 0.2° |
| C14 | C13 | C12 | C17 | 4.5° | 0.5° |
| C13 | C14 | C15 | H17 | 176.9° | 179.8° |
| C14 | C15 | C16 | H17 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 5.0° | 0.0° |
| C15 | C14 | C13 | H15 | 178.4° | 180.0° |
| C14 | C15 | C16 | H18 | 175.0° | 180.0° |
| C15 | C16 | C17 | H18 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 2.2° | 0.5° |
| C16 | C15 | C14 | H16 | 176.9° | 180.0° |
| C15 | C16 | C17 | H19 | 177.8° | 179.8° |
| C16 | C17 | C12 | H19 | 180.0° | 179.3° |
| C17 | C16 | C15 | H17 | 175.0° | 180.0° |
| N3 | C18 | O4 | C8 | 179.0° | 180.0° |
| C18 | N3 | C12 | C17 | 87.6° | 130.8° |
| C5 | C19 | C20 | H20 | 180.0° | 179.4° |
| C5 | C19 | C20 | C2 | 4.2° | 0.6° |
| C19 | C5 | C4 | H5 | 178.6° | 180.0° |
| C5 | C19 | C20 | H21 | 175.8° | 179.7° |
| C19 | C20 | C2 | H21 | 180.0° | 179.7° |
| C20 | C2 | C3 | H4 | 177.6° | 179.9° |
| C2 | C20 | C19 | H20 | 175.8° | 180.0° |
| C18 | C8 | N1 | H8 | 74.0° | 125.5° |
| C17 | C12 | C13 | H15 | 175.5° | 179.5° |
| C12 | C17 | C16 | H18 | 177.8° | 179.5° |
| H5 | C4 | C3 | H4 | 1.1° | 0.2° |
| H16 | C14 | C13 | H15 | 1.6° | 0.3° |
| H16 | C14 | C15 | H17 | 3.1° | 0.0° |
| H14 | C11 | H12 | H13 | 120.0° | 120.1° |
| H10 | C10 | H11 | H9 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H17 | C15 | C16 | H18 | 5.0° | 0.0° |
| H18 | C16 | C17 | H19 | 2.2° | 0.3° |
| H20 | C19 | C20 | H21 | 4.2° | 0.3° |
