JXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C19 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C19 | O26 | sing | 1.43Å | 1.34Å | |
| C18 | N17 | sing | 1.46Å | 1.46Å | |
| N12 | C14 | doub | 1.32Å | 1.38Å | Aromatic |
| N12 | C13 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | N16 | sing | 1.32Å | 1.36Å | Aromatic |
| N17 | C13 | sing | 1.39Å | 1.45Å | |
| C13 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| N16 | C11 | doub | 1.33Å | 1.37Å | Aromatic |
| C15 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C1 | sing | 1.48Å | 1.50Å | |
| C1 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| C4 | O8 | sing | 1.36Å | 1.37Å | |
| C6 | O7 | sing | 1.36Å | 1.40Å | |
| O8 | C10 | sing | 1.43Å | 1.42Å | |
| O7 | C9 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| O26 | H11 | sing | 0.97Å | 0.95Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N17 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C20 | C21 | 119.4° | 120.0° |
| C20 | C22 | C24 | 120.6° | 120.0° |
| C22 | C20 | H15 | 120.3° | 120.1° |
| C20 | C22 | H16 | 119.7° | 119.9° |
| C20 | C21 | C23 | 120.2° | 120.0° |
| C20 | C21 | H8 | 119.9° | 120.0° |
| C21 | C20 | H15 | 120.3° | 120.0° |
| C22 | C24 | C25 | 120.8° | 120.0° |
| C22 | C24 | H10 | 119.6° | 120.0° |
| C24 | C22 | H16 | 119.7° | 120.0° |
| C21 | C23 | C25 | 120.5° | 120.0° |
| C23 | C21 | H8 | 119.9° | 120.0° |
| C21 | C23 | H9 | 119.8° | 120.0° |
| C24 | C25 | C23 | 118.5° | 120.0° |
| C24 | C25 | C19 | 122.3° | 120.0° |
| C25 | C24 | H10 | 119.6° | 120.1° |
| C23 | C25 | C19 | 119.2° | 120.0° |
| C25 | C23 | H9 | 119.8° | 120.0° |
| C25 | C19 | C18 | 113.6° | 109.5° |
| C25 | C19 | O26 | 113.7° | 109.5° |
| C25 | C19 | H7 | 104.2° | 109.4° |
| C18 | C19 | O26 | 113.5° | 109.5° |
| C19 | C18 | N17 | 111.0° | 109.5° |
| C19 | C18 | H5 | 109.1° | 109.5° |
| C19 | C18 | H6 | 109.1° | 109.5° |
| C18 | C19 | H7 | 104.2° | 109.5° |
| O26 | C19 | H7 | 106.4° | 109.5° |
| C19 | O26 | H11 | 109.5° | 113.9° |
| C18 | N17 | C13 | 123.3° | 120.0° |
| N17 | C18 | H5 | 109.1° | 109.5° |
| N17 | C18 | H6 | 109.1° | 109.5° |
| C18 | N17 | H19 | 105.9° | 120.0° |
| C14 | N12 | C13 | 120.9° | 121.0° |
| N12 | C14 | N16 | 119.1° | 121.9° |
| N12 | C14 | H14 | 120.4° | 119.0° |
| N12 | C13 | N17 | 120.3° | 120.5° |
| N12 | C13 | C15 | 120.4° | 119.0° |
| C14 | N16 | C11 | 120.8° | 120.9° |
| N16 | C14 | H14 | 120.4° | 119.0° |
| N17 | C13 | C15 | 119.2° | 120.5° |
| C13 | N17 | H19 | 105.9° | 120.0° |
| C13 | C15 | C11 | 118.8° | 118.2° |
| C13 | C15 | H4 | 120.6° | 120.9° |
| N16 | C11 | C15 | 120.0° | 118.9° |
| N16 | C11 | C1 | 117.7° | 120.5° |
| C15 | C11 | C1 | 122.2° | 120.5° |
| C11 | C15 | H4 | 120.6° | 120.9° |
| C11 | C1 | C3 | 116.9° | 120.1° |
| C11 | C1 | C2 | 123.1° | 120.1° |
| C3 | C1 | C2 | 119.9° | 119.8° |
| C1 | C3 | C5 | 120.7° | 120.0° |
| C1 | C3 | H2 | 119.7° | 120.0° |
| C1 | C2 | C4 | 118.7° | 120.0° |
| C1 | C2 | H1 | 120.7° | 120.0° |
| C3 | C5 | C6 | 119.2° | 120.2° |
| C5 | C3 | H2 | 119.7° | 120.0° |
| C3 | C5 | H3 | 120.4° | 119.9° |
| C2 | C4 | C6 | 121.3° | 119.9° |
| C2 | C4 | O8 | 120.9° | 119.3° |
| C4 | C2 | H1 | 120.6° | 120.0° |
| C5 | C6 | C4 | 120.2° | 120.0° |
| C5 | C6 | O7 | 118.7° | 119.3° |
| C6 | C5 | H3 | 120.4° | 119.9° |
| C6 | C4 | O8 | 117.8° | 120.8° |
| C4 | C6 | O7 | 121.1° | 120.7° |
| C4 | O8 | C10 | 117.0° | 116.7° |
| C6 | O7 | C9 | 121.9° | 116.7° |
| O8 | C10 | C9 | 111.0° | 108.3° |
| O8 | C10 | H12 | 109.1° | 109.6° |
| O8 | C10 | H13 | 109.1° | 109.8° |
| O7 | C9 | C10 | 110.7° | 108.2° |
| O7 | C9 | H17 | 109.2° | 109.7° |
| O7 | C9 | H18 | 109.2° | 109.8° |
| C9 | C10 | H12 | 109.1° | 109.7° |
| C9 | C10 | H13 | 109.1° | 109.7° |
| C10 | C9 | H17 | 109.2° | 109.7° |
| C10 | C9 | H18 | 109.2° | 109.7° |
| H5 | C18 | H6 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.7° |
| H17 | C9 | H18 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C20 | C21 | H15 | 180.0° | 179.9° |
| C20 | C22 | C24 | H16 | 180.0° | 180.0° |
| C22 | C20 | C21 | C23 | 0.8° | 0.1° |
| C20 | C22 | C24 | C25 | 0.3° | 0.3° |
| C22 | C20 | C21 | H8 | 179.2° | 179.7° |
| C20 | C22 | C24 | H10 | 179.7° | 179.7° |
| C21 | C20 | C22 | C24 | 0.7° | 0.0° |
| C20 | C21 | C23 | H8 | 180.0° | 179.6° |
| C20 | C21 | C23 | C25 | 0.5° | 0.3° |
| C20 | C21 | C23 | H9 | 179.5° | 179.7° |
| C21 | C20 | C22 | H16 | 179.3° | 180.0° |
| C22 | C24 | C25 | H10 | 180.0° | 179.5° |
| C22 | C24 | C25 | C23 | 0.0° | 0.5° |
| C22 | C24 | C25 | C19 | 178.1° | 180.0° |
| C24 | C22 | C20 | H15 | 179.3° | 180.0° |
| C21 | C23 | C25 | C24 | 0.1° | 0.6° |
| C21 | C23 | C25 | H9 | 180.0° | 180.0° |
| C21 | C23 | C25 | C19 | 178.3° | 180.0° |
| C23 | C21 | C20 | H15 | 179.2° | 180.0° |
| C24 | C25 | C23 | C19 | 178.2° | 179.5° |
| C24 | C25 | C19 | C18 | 61.8° | 85.5° |
| C24 | C25 | C19 | O26 | 166.3° | 34.5° |
| C24 | C25 | C19 | H7 | 50.9° | 154.5° |
| C24 | C25 | C23 | H9 | 179.9° | 179.5° |
| C25 | C24 | C22 | H16 | 179.7° | 179.8° |
| C23 | C25 | C19 | C18 | 116.3° | 95.0° |
| C23 | C25 | C19 | O26 | 15.5° | 145.0° |
| C23 | C25 | C19 | H7 | 131.0° | 25.0° |
| C25 | C23 | C21 | H8 | 179.5° | 180.0° |
| C23 | C25 | C24 | H10 | 180.0° | 180.0° |
| C25 | C19 | C18 | O26 | 131.9° | 120.0° |
| C25 | C19 | C18 | H7 | 112.8° | 120.0° |
| C25 | C19 | O26 | H7 | 114.1° | 120.0° |
| C25 | C19 | C18 | N17 | 171.0° | 180.0° |
| C25 | C19 | C18 | H5 | 68.8° | 59.9° |
| C25 | C19 | C18 | H6 | 50.8° | 60.0° |
| C19 | C25 | C23 | H9 | 1.7° | 0.0° |
| C19 | C25 | C24 | H10 | 1.9° | 0.5° |
| C25 | C19 | O26 | H11 | 180.0° | 60.0° |
| C18 | C19 | O26 | H7 | 114.0° | 120.0° |
| C19 | C18 | N17 | H5 | 120.2° | 120.1° |
| C19 | C18 | N17 | H6 | 120.2° | 120.0° |
| C19 | C18 | N17 | C13 | 85.3° | 180.0° |
| C19 | C18 | H5 | H6 | 119.3° | 120.0° |
| C18 | C19 | O26 | H11 | 48.1° | 60.0° |
| C19 | C18 | N17 | H19 | 36.6° | 0.0° |
| O26 | C19 | C18 | N17 | 57.1° | 60.0° |
| O26 | C19 | C18 | H5 | 63.1° | 60.0° |
| O26 | C19 | C18 | H6 | 177.4° | 180.0° |
| C18 | N17 | C13 | N12 | 4.9° | 180.0° |
| C18 | N17 | C13 | H19 | 121.9° | 179.9° |
| C18 | N17 | C13 | C15 | 174.4° | 0.0° |
| N17 | C18 | H5 | H6 | 119.3° | 120.0° |
| N17 | C18 | C19 | H7 | 58.2° | 60.0° |
| N12 | C14 | N16 | H14 | 180.0° | 179.5° |
| C14 | N12 | C13 | N17 | 178.9° | 180.0° |
| C14 | N12 | C13 | C15 | 0.3° | 0.0° |
| N12 | C14 | N16 | C11 | 0.6° | 0.5° |
| C13 | N12 | C14 | N16 | 0.3° | 0.2° |
| N12 | C13 | N17 | C15 | 179.2° | 180.0° |
| N12 | C13 | C15 | C11 | 0.5° | 0.0° |
| N12 | C13 | C15 | H4 | 179.5° | 179.9° |
| C13 | N12 | C14 | H14 | 179.7° | 179.7° |
| N12 | C13 | N17 | H19 | 126.7° | 0.0° |
| C14 | N16 | C11 | C15 | 0.8° | 0.6° |
| C14 | N16 | C11 | C1 | 178.5° | 179.7° |
| N17 | C13 | C15 | C11 | 178.7° | 180.0° |
| N17 | C13 | C15 | H4 | 1.3° | 0.1° |
| C13 | N17 | C18 | H5 | 154.5° | 60.0° |
| C13 | N17 | C18 | H6 | 34.9° | 60.0° |
| C13 | C15 | C11 | N16 | 0.8° | 0.3° |
| C13 | C15 | C11 | H4 | 180.0° | 179.9° |
| C13 | C15 | C11 | C1 | 178.4° | 180.0° |
| C15 | C13 | N17 | H19 | 52.5° | 180.0° |
| N16 | C11 | C15 | C1 | 177.6° | 179.7° |
| N16 | C11 | C1 | C3 | 27.4° | 175.3° |
| N16 | C11 | C1 | C2 | 154.4° | 5.0° |
| N16 | C11 | C15 | H4 | 179.2° | 179.8° |
| C11 | N16 | C14 | H14 | 179.5° | 179.9° |
| C15 | C11 | C1 | C3 | 150.3° | 5.0° |
| C15 | C11 | C1 | C2 | 27.9° | 174.7° |
| C11 | C1 | C3 | C2 | 178.3° | 179.7° |
| C11 | C1 | C3 | C5 | 178.8° | 179.7° |
| C11 | C1 | C2 | C4 | 178.8° | 179.7° |
| C11 | C1 | C2 | H1 | 1.2° | 0.3° |
| C11 | C1 | C3 | H2 | 1.2° | 0.3° |
| C1 | C11 | C15 | H4 | 1.6° | 0.1° |
| C1 | C3 | C5 | H2 | 180.0° | 180.0° |
| C3 | C1 | C2 | C4 | 0.6° | 0.0° |
| C1 | C3 | C5 | C6 | 0.0° | 0.0° |
| C3 | C1 | C2 | H1 | 179.4° | 180.0° |
| C1 | C3 | C5 | H3 | 179.9° | 179.9° |
| C2 | C1 | C3 | C5 | 0.5° | 0.1° |
| C1 | C2 | C4 | H1 | 180.0° | 180.0° |
| C1 | C2 | C4 | C6 | 0.3° | 0.1° |
| C1 | C2 | C4 | O8 | 179.6° | 179.7° |
| C2 | C1 | C3 | H2 | 179.5° | 180.0° |
| C3 | C5 | C6 | H3 | 180.0° | 179.9° |
| C3 | C5 | C6 | C4 | 0.3° | 0.1° |
| C3 | C5 | C6 | O7 | 179.7° | 179.7° |
| C2 | C4 | C6 | C5 | 0.1° | 0.2° |
| C2 | C4 | C6 | O8 | 179.9° | 179.8° |
| C2 | C4 | C6 | O7 | 179.9° | 179.7° |
| C2 | C4 | O8 | C10 | 149.0° | 163.0° |
| C5 | C6 | C4 | O7 | 180.0° | 179.8° |
| C5 | C6 | C4 | O8 | 180.0° | 179.6° |
| C5 | C6 | O7 | C9 | 173.9° | 162.7° |
| C6 | C5 | C3 | H2 | 179.9° | 180.0° |
| C6 | C4 | O8 | C10 | 30.9° | 17.3° |
| C4 | C6 | O7 | C9 | 6.1° | 17.5° |
| C6 | C4 | C2 | H1 | 179.7° | 179.9° |
| C4 | C6 | C5 | H3 | 179.8° | 180.0° |
| O8 | C4 | C6 | O7 | 0.0° | 0.6° |
| C4 | O8 | C10 | C9 | 53.0° | 46.1° |
| O8 | C4 | C2 | H1 | 0.4° | 0.3° |
| C4 | O8 | C10 | H12 | 67.3° | 73.5° |
| C4 | O8 | C10 | H13 | 173.2° | 165.9° |
| C6 | O7 | C9 | C10 | 16.4° | 46.4° |
| O7 | C6 | C5 | H3 | 0.2° | 0.2° |
| C6 | O7 | C9 | H17 | 103.8° | 73.3° |
| C6 | O7 | C9 | H18 | 136.5° | 166.1° |
| O8 | C10 | C9 | O7 | 43.5° | 59.7° |
| O8 | C10 | C9 | H12 | 120.2° | 119.6° |
| O8 | C10 | C9 | H13 | 120.2° | 119.8° |
| O8 | C10 | H12 | H13 | 119.3° | 120.6° |
| O8 | C10 | C9 | H17 | 76.6° | 60.0° |
| O8 | C10 | C9 | H18 | 163.7° | 179.5° |
| O7 | C9 | C10 | H17 | 120.2° | 119.7° |
| O7 | C9 | C10 | H18 | 120.2° | 119.8° |
| O7 | C9 | C10 | H12 | 76.7° | 59.9° |
| O7 | C9 | C10 | H13 | 163.8° | 179.5° |
| O7 | C9 | H17 | H18 | 119.5° | 120.7° |
| C9 | C10 | H12 | H13 | 119.3° | 120.6° |
| C10 | C9 | H17 | H18 | 119.4° | 120.6° |
| H2 | C3 | C5 | H3 | 0.1° | 0.0° |
| H5 | C18 | C19 | H7 | 178.4° | 179.9° |
| H5 | C18 | N17 | H19 | 83.6° | 120.1° |
| H6 | C18 | C19 | H7 | 62.0° | 60.0° |
| H6 | C18 | N17 | H19 | 156.8° | 120.0° |
| H7 | C19 | O26 | H11 | 65.9° | 180.0° |
| H8 | C21 | C23 | H9 | 0.5° | 0.1° |
| H8 | C21 | C20 | H15 | 0.7° | 0.3° |
| H10 | C24 | C22 | H16 | 0.3° | 0.3° |
| H12 | C10 | C9 | H17 | 163.1° | 179.6° |
| H12 | C10 | C9 | H18 | 43.5° | 59.9° |
| H13 | C10 | C9 | H17 | 43.6° | 59.8° |
| H13 | C10 | C9 | H18 | 76.0° | 60.7° |
| H15 | C20 | C22 | H16 | 0.7° | 0.0° |
