XJB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.39Å | 1.34Å | |
| C1 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C16 | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.48Å | |
| C16 | C3 | doub | 1.40Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.39Å | 1.35Å | |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C23 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| C22 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | O5 | sing | 1.36Å | 1.36Å | |
| O1 | C4 | sing | 1.43Å | 1.44Å | |
| C21 | O5 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| O3 | C15 | doub | 1.21Å | 1.25Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | O4 | sing | 1.34Å | 1.24Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| O2 | C6 | sing | 1.43Å | 1.44Å | |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| C12 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| N3 | H24 | sing | 0.97Å | 1.00Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| O4 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N4 | 117.6° | 119.1° |
| N1 | C1 | N2 | 118.8° | 119.1° |
| C1 | N1 | H22 | 109.5° | 120.0° |
| C1 | N1 | H23 | 109.4° | 120.0° |
| N4 | C1 | N2 | 123.6° | 121.8° |
| C1 | N4 | C16 | 119.1° | 120.9° |
| C1 | N2 | C2 | 117.2° | 121.0° |
| N4 | C16 | C17 | 115.7° | 120.5° |
| N4 | C16 | C3 | 121.0° | 119.0° |
| N2 | C2 | N3 | 117.9° | 120.5° |
| N2 | C2 | C3 | 122.4° | 119.1° |
| C17 | C16 | C3 | 123.2° | 120.5° |
| C16 | C17 | C23 | 118.9° | 120.0° |
| C16 | C17 | C18 | 121.3° | 120.1° |
| C16 | C3 | C2 | 116.7° | 118.3° |
| C16 | C3 | O1 | 122.8° | 120.9° |
| N3 | C2 | C3 | 119.7° | 120.4° |
| C2 | N3 | H24 | 109.5° | 120.0° |
| C2 | N3 | H25 | 109.5° | 120.0° |
| C2 | C3 | O1 | 120.5° | 120.8° |
| C17 | C23 | C22 | 120.6° | 119.9° |
| C23 | C17 | C18 | 118.8° | 119.9° |
| C17 | C23 | H21 | 119.8° | 120.0° |
| C23 | C22 | C20 | 119.1° | 120.0° |
| C23 | C22 | H20 | 120.5° | 120.0° |
| C22 | C23 | H21 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.7° | 119.9° |
| C17 | C18 | H1 | 119.7° | 120.1° |
| C3 | O1 | C4 | 116.7° | 117.0° |
| C22 | C20 | C19 | 121.1° | 120.2° |
| C22 | C20 | O5 | 124.7° | 119.9° |
| C20 | C22 | H20 | 120.4° | 120.0° |
| C18 | C19 | C20 | 119.2° | 120.1° |
| C19 | C18 | H1 | 119.7° | 120.0° |
| C18 | C19 | H19 | 120.4° | 120.0° |
| C19 | C20 | O5 | 114.2° | 119.9° |
| C20 | C19 | H19 | 120.4° | 120.0° |
| C20 | O5 | C21 | 118.8° | 117.0° |
| O1 | C4 | C5 | 108.8° | 109.5° |
| O1 | C4 | H15 | 109.6° | 109.5° |
| O1 | C4 | H16 | 109.6° | 109.4° |
| O5 | C21 | H2 | 109.5° | 109.5° |
| O5 | C21 | H3 | 109.5° | 109.5° |
| O5 | C21 | H4 | 109.5° | 109.5° |
| C4 | C5 | C6 | 112.8° | 109.4° |
| C4 | C5 | H9 | 108.6° | 109.5° |
| C4 | C5 | H10 | 108.6° | 109.5° |
| C5 | C4 | H15 | 109.6° | 109.5° |
| C5 | C4 | H16 | 109.6° | 109.5° |
| O3 | C15 | C14 | 120.1° | 120.0° |
| O3 | C15 | O4 | 123.2° | 120.0° |
| C14 | C13 | C12 | 114.5° | 109.5° |
| C13 | C14 | C15 | 114.9° | 109.5° |
| C13 | C14 | H5 | 108.1° | 109.5° |
| C13 | C14 | H6 | 108.1° | 109.5° |
| C14 | C13 | H7 | 108.2° | 109.5° |
| C14 | C13 | H8 | 108.2° | 109.4° |
| C13 | C12 | C7 | 121.6° | 120.0° |
| C13 | C12 | C11 | 121.5° | 120.0° |
| C12 | C13 | H7 | 108.2° | 109.5° |
| C12 | C13 | H8 | 108.2° | 109.4° |
| C14 | C15 | O4 | 116.7° | 120.0° |
| C15 | C14 | H5 | 108.1° | 109.5° |
| C15 | C14 | H6 | 108.1° | 109.5° |
| C15 | O4 | H26 | 109.5° | 117.0° |
| C5 | C6 | O2 | 106.3° | 109.4° |
| C6 | C5 | H9 | 108.6° | 109.5° |
| C6 | C5 | H10 | 108.6° | 109.4° |
| C5 | C6 | H11 | 110.3° | 109.5° |
| C5 | C6 | H12 | 110.2° | 109.5° |
| C6 | O2 | C7 | 119.8° | 117.0° |
| O2 | C6 | H11 | 110.2° | 109.5° |
| O2 | C6 | H12 | 110.3° | 109.5° |
| O2 | C7 | C12 | 116.0° | 120.0° |
| O2 | C7 | C8 | 122.6° | 120.1° |
| C7 | C12 | C11 | 116.9° | 119.9° |
| C12 | C7 | C8 | 121.4° | 119.9° |
| C12 | C11 | C10 | 121.8° | 120.0° |
| C12 | C11 | H18 | 119.1° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.0° |
| C7 | C8 | H13 | 120.1° | 120.0° |
| C11 | C10 | C9 | 119.9° | 120.1° |
| C11 | C10 | H17 | 120.1° | 119.9° |
| C10 | C11 | H18 | 119.1° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.1° |
| C9 | C8 | H13 | 120.2° | 120.0° |
| C8 | C9 | H14 | 119.9° | 120.0° |
| C10 | C9 | H14 | 119.8° | 119.9° |
| C9 | C10 | H17 | 120.0° | 120.0° |
| H2 | C21 | H3 | 109.4° | 109.5° |
| H2 | C21 | H4 | 109.5° | 109.5° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H15 | C4 | H16 | 109.4° | 109.4° |
| H22 | N1 | H23 | 109.5° | 120.0° |
| H24 | N3 | H25 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N4 | N2 | 179.1° | 180.0° |
| N1 | C1 | N4 | C16 | 176.9° | 180.0° |
| N1 | C1 | N2 | C2 | 178.8° | 179.8° |
| C1 | N1 | H22 | H23 | 120.0° | 180.0° |
| N4 | C1 | N2 | C2 | 0.2° | 0.2° |
| C1 | N4 | C16 | C17 | 179.8° | 180.0° |
| C1 | N4 | C16 | C3 | 3.7° | 0.3° |
| N4 | C1 | N1 | H22 | 0.0° | 0.0° |
| N4 | C1 | N1 | H23 | 120.0° | 180.0° |
| N2 | C1 | N4 | C16 | 2.2° | 0.0° |
| C1 | N2 | C2 | N3 | 179.1° | 179.8° |
| C1 | N2 | C2 | C3 | 0.2° | 0.2° |
| N2 | C1 | N1 | H22 | 179.1° | 180.0° |
| N2 | C1 | N1 | H23 | 60.9° | 0.0° |
| N4 | C16 | C17 | C3 | 176.4° | 179.8° |
| N4 | C16 | C3 | C2 | 3.2° | 0.2° |
| N4 | C16 | C17 | C23 | 45.8° | 42.0° |
| N4 | C16 | C17 | C18 | 146.0° | 138.0° |
| N4 | C16 | C3 | O1 | 179.1° | 179.7° |
| N2 | C2 | C3 | C16 | 1.2° | 0.0° |
| N2 | C2 | N3 | C3 | 179.3° | 180.0° |
| N2 | C2 | C3 | O1 | 179.0° | 180.0° |
| N2 | C2 | N3 | H24 | 0.0° | 180.0° |
| N2 | C2 | N3 | H25 | 120.0° | 0.0° |
| C17 | C16 | C3 | C2 | 179.4° | 180.0° |
| C16 | C17 | C23 | C18 | 168.5° | 180.0° |
| C16 | C17 | C23 | C22 | 176.8° | 180.0° |
| C17 | C16 | C3 | O1 | 2.8° | 0.1° |
| C16 | C17 | C18 | C19 | 177.6° | 180.0° |
| C16 | C17 | C18 | H1 | 2.4° | 0.3° |
| C16 | C17 | C23 | H21 | 3.2° | 0.0° |
| C16 | C3 | C2 | N3 | 179.5° | 180.0° |
| C16 | C3 | C2 | O1 | 177.8° | 180.0° |
| C3 | C16 | C17 | C23 | 137.8° | 137.8° |
| C3 | C16 | C17 | C18 | 30.4° | 42.2° |
| C16 | C3 | O1 | C4 | 97.8° | 93.1° |
| N3 | C2 | C3 | O1 | 1.7° | 0.0° |
| C2 | N3 | H24 | H25 | 120.0° | 180.0° |
| C2 | C3 | O1 | C4 | 79.8° | 86.9° |
| C3 | C2 | N3 | H24 | 179.3° | 0.0° |
| C3 | C2 | N3 | H25 | 59.3° | 180.0° |
| C17 | C23 | C22 | H21 | 180.0° | 180.0° |
| C17 | C23 | C22 | C20 | 2.9° | 0.2° |
| C23 | C17 | C18 | C19 | 9.4° | 0.0° |
| C23 | C17 | C18 | H1 | 170.6° | 179.7° |
| C17 | C23 | C22 | H20 | 177.1° | 179.8° |
| C22 | C23 | C17 | C18 | 8.3° | 0.0° |
| C23 | C22 | C20 | H20 | 180.0° | 179.5° |
| C23 | C22 | C20 | C19 | 1.6° | 0.5° |
| C23 | C22 | C20 | O5 | 179.9° | 180.0° |
| C17 | C18 | C19 | H1 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 5.0° | 0.3° |
| C17 | C18 | C19 | H19 | 175.0° | 179.7° |
| C18 | C17 | C23 | H21 | 171.7° | 180.0° |
| C3 | O1 | C4 | C5 | 178.0° | 175.9° |
| C3 | O1 | C4 | H15 | 58.1° | 64.0° |
| C3 | O1 | C4 | H16 | 62.0° | 55.9° |
| C22 | C20 | C19 | C18 | 0.6° | 0.5° |
| C22 | C20 | C19 | O5 | 178.4° | 179.5° |
| C22 | C20 | O5 | C21 | 5.9° | 0.6° |
| C22 | C20 | C19 | H19 | 179.4° | 179.5° |
| C20 | C22 | C23 | H21 | 177.1° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | O5 | 179.0° | 180.0° |
| C19 | C20 | O5 | C21 | 172.5° | 180.0° |
| C20 | C19 | C18 | H1 | 175.0° | 180.0° |
| C19 | C20 | C22 | H20 | 178.4° | 180.0° |
| C20 | O5 | C21 | H2 | 180.0° | 60.0° |
| C20 | O5 | C21 | H3 | 60.0° | 180.0° |
| C20 | O5 | C21 | H4 | 60.0° | 60.0° |
| O5 | C20 | C19 | H19 | 1.0° | 0.0° |
| O5 | C20 | C22 | H20 | 0.1° | 0.5° |
| O1 | C4 | C5 | H15 | 119.9° | 120.1° |
| O1 | C4 | C5 | H16 | 119.9° | 119.9° |
| O1 | C4 | C5 | C6 | 69.2° | 180.0° |
| O1 | C4 | C5 | H9 | 170.3° | 60.0° |
| O1 | C4 | C5 | H10 | 51.2° | 60.1° |
| O1 | C4 | H15 | H16 | 120.3° | 120.0° |
| O5 | C21 | H2 | H3 | 120.0° | 120.0° |
| O5 | C21 | H2 | H4 | 120.0° | 120.0° |
| O5 | C21 | H3 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | H9 | 120.5° | 120.0° |
| C4 | C5 | C6 | H10 | 120.5° | 119.9° |
| C4 | C5 | C6 | O2 | 63.5° | 180.0° |
| C4 | C5 | H9 | H10 | 118.5° | 120.0° |
| C4 | C5 | C6 | H11 | 177.1° | 60.0° |
| C4 | C5 | C6 | H12 | 56.1° | 60.0° |
| C5 | C4 | H15 | H16 | 120.3° | 120.0° |
| O3 | C15 | C14 | C13 | 8.6° | 0.0° |
| O3 | C15 | C14 | O4 | 179.6° | 180.0° |
| O3 | C15 | C14 | H5 | 129.4° | 120.0° |
| O3 | C15 | C14 | H6 | 112.2° | 120.0° |
| O3 | C15 | O4 | H26 | 0.0° | 0.0° |
| C14 | C13 | C12 | H7 | 120.7° | 120.0° |
| C14 | C13 | C12 | H8 | 120.8° | 119.9° |
| C13 | C14 | C15 | H5 | 120.8° | 120.0° |
| C13 | C14 | C15 | H6 | 120.8° | 120.0° |
| C13 | C14 | C15 | O4 | 171.0° | 180.0° |
| C14 | C13 | C12 | C7 | 154.9° | 85.0° |
| C14 | C13 | C12 | C11 | 24.8° | 95.6° |
| C13 | C14 | H5 | H6 | 117.6° | 120.0° |
| C14 | C13 | H7 | H8 | 117.7° | 120.0° |
| C12 | C13 | C14 | C15 | 175.8° | 180.0° |
| C13 | C12 | C7 | O2 | 0.0° | 0.5° |
| C13 | C12 | C7 | C11 | 179.7° | 179.4° |
| C13 | C12 | C7 | C8 | 178.7° | 180.0° |
| C13 | C12 | C11 | C10 | 179.4° | 179.7° |
| C12 | C13 | C14 | H5 | 55.0° | 60.0° |
| C12 | C13 | C14 | H6 | 63.5° | 60.0° |
| C12 | C13 | H7 | H8 | 117.7° | 120.0° |
| C13 | C12 | C11 | H18 | 0.6° | 0.6° |
| C15 | C14 | H5 | H6 | 117.5° | 120.0° |
| C15 | C14 | C13 | H7 | 55.1° | 60.0° |
| C15 | C14 | C13 | H8 | 63.5° | 60.1° |
| C14 | C15 | O4 | H26 | 179.6° | 180.0° |
| O4 | C15 | C14 | H5 | 50.2° | 60.0° |
| O4 | C15 | C14 | H6 | 68.2° | 60.0° |
| C5 | C6 | O2 | H11 | 119.5° | 120.0° |
| C5 | C6 | O2 | H12 | 119.5° | 120.0° |
| C5 | C6 | O2 | C7 | 177.4° | 180.0° |
| C6 | C5 | H9 | H10 | 118.5° | 120.0° |
| C5 | C6 | H11 | H12 | 121.5° | 120.0° |
| C6 | C5 | C4 | H15 | 50.7° | 60.0° |
| C6 | C5 | C4 | H16 | 170.8° | 60.0° |
| C6 | O2 | C7 | C12 | 177.8° | 180.0° |
| C6 | O2 | C7 | C8 | 0.9° | 0.5° |
| O2 | C6 | C5 | H9 | 57.0° | 60.0° |
| O2 | C6 | C5 | H10 | 176.1° | 60.0° |
| O2 | C6 | H11 | H12 | 121.5° | 120.0° |
| O2 | C7 | C12 | C8 | 178.7° | 179.5° |
| O2 | C7 | C12 | C11 | 179.8° | 179.9° |
| O2 | C7 | C8 | C9 | 179.9° | 179.9° |
| C7 | O2 | C6 | H11 | 57.9° | 60.0° |
| C7 | O2 | C6 | H12 | 63.1° | 60.1° |
| O2 | C7 | C8 | H13 | 0.1° | 0.3° |
| C7 | C12 | C11 | C10 | 0.9° | 0.3° |
| C12 | C7 | C8 | C9 | 1.3° | 0.5° |
| C7 | C12 | C13 | H7 | 34.2° | 35.0° |
| C7 | C12 | C13 | H8 | 84.3° | 155.1° |
| C12 | C7 | C8 | H13 | 178.7° | 179.8° |
| C7 | C12 | C11 | H18 | 179.1° | 180.0° |
| C11 | C12 | C7 | C8 | 1.6° | 0.5° |
| C12 | C11 | C10 | H18 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 0.0° | 0.1° |
| C11 | C12 | C13 | H7 | 145.5° | 144.4° |
| C11 | C12 | C13 | H8 | 95.9° | 24.4° |
| C12 | C11 | C10 | H17 | 180.0° | 180.0° |
| C7 | C8 | C9 | H13 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| C7 | C8 | C9 | H14 | 179.7° | 179.8° |
| C11 | C10 | C9 | C8 | 0.3° | 0.1° |
| C11 | C10 | C9 | H17 | 180.0° | 180.0° |
| C11 | C10 | C9 | H14 | 179.7° | 180.0° |
| C8 | C9 | C10 | H14 | 180.0° | 179.9° |
| C8 | C9 | C10 | H17 | 179.7° | 180.0° |
| C10 | C9 | C8 | H13 | 179.7° | 180.0° |
| C9 | C10 | C11 | H18 | 180.0° | 179.7° |
| H1 | C18 | C19 | H19 | 5.0° | 0.0° |
| H2 | C21 | H3 | H4 | 119.9° | 120.0° |
| H5 | C14 | C13 | H7 | 65.7° | 60.0° |
| H5 | C14 | C13 | H8 | 175.7° | 179.9° |
| H6 | C14 | C13 | H7 | 175.8° | 180.0° |
| H6 | C14 | C13 | H8 | 57.3° | 59.9° |
| H9 | C5 | C6 | H11 | 62.4° | 60.0° |
| H9 | C5 | C6 | H12 | 176.6° | 180.0° |
| H9 | C5 | C4 | H15 | 69.8° | 179.9° |
| H9 | C5 | C4 | H16 | 50.4° | 60.0° |
| H10 | C5 | C6 | H11 | 56.6° | 180.0° |
| H10 | C5 | C6 | H12 | 64.4° | 60.0° |
| H10 | C5 | C4 | H15 | 171.2° | 60.0° |
| H10 | C5 | C4 | H16 | 68.7° | 180.0° |
| H13 | C8 | C9 | H14 | 0.3° | 0.1° |
| H14 | C9 | C10 | H17 | 0.4° | 0.0° |
| H17 | C10 | C11 | H18 | 0.0° | 0.3° |
| H20 | C22 | C23 | H21 | 2.9° | 0.2° |
