J7B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| O20 | C7 | doub | 1.22Å | 1.22Å | |
| C5 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C1 | sing | 1.48Å | 1.51Å | |
| C7 | N8 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| N8 | C9 | sing | 1.40Å | 1.42Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C19 | sing | 1.48Å | 1.50Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.51Å | 1.54Å | |
| C19 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| O17 | C16 | doub | 1.21Å | 1.21Å | |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C22 | sing | 1.51Å | 1.55Å | |
| C26 | N27 | sing | 1.47Å | 1.49Å | |
| C16 | O18 | sing | 1.34Å | 1.32Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | 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 | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| N8 | H17 | sing | 0.97Å | 1.00Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| N27 | H19 | sing | 1.01Å | 1.00Å | |
| N27 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C1 | 119.6° | 120.1° |
| C6 | C5 | C4 | 119.7° | 120.3° |
| C6 | C5 | H15 | 120.1° | 119.9° |
| C5 | C6 | H16 | 120.2° | 120.0° |
| C6 | C1 | C7 | 122.4° | 120.1° |
| C6 | C1 | C2 | 119.3° | 119.8° |
| C1 | C6 | H16 | 120.2° | 119.9° |
| O20 | C7 | C1 | 119.7° | 120.0° |
| O20 | C7 | N8 | 121.9° | 120.1° |
| C5 | C4 | C3 | 121.5° | 120.2° |
| C5 | C4 | H14 | 119.3° | 119.9° |
| C4 | C5 | H15 | 120.1° | 119.9° |
| C1 | C7 | N8 | 118.4° | 120.0° |
| C7 | C1 | C2 | 118.3° | 120.1° |
| C7 | N8 | C9 | 129.3° | 119.9° |
| C7 | N8 | H17 | 115.3° | 120.0° |
| C1 | C2 | C3 | 121.8° | 119.7° |
| C1 | C2 | H1 | 119.1° | 120.1° |
| C4 | C3 | C2 | 117.9° | 119.9° |
| C4 | C3 | C19 | 120.9° | 120.1° |
| C3 | C4 | H14 | 119.2° | 119.9° |
| C13 | C14 | C9 | 119.7° | 119.9° |
| C14 | C13 | C12 | 120.3° | 120.1° |
| C14 | C13 | H4 | 119.9° | 120.0° |
| C13 | C14 | H5 | 120.1° | 120.0° |
| C14 | C9 | N8 | 121.6° | 120.1° |
| C14 | C9 | C10 | 119.8° | 119.9° |
| C9 | C14 | H5 | 120.1° | 120.1° |
| C13 | C12 | C11 | 119.6° | 120.1° |
| C13 | C12 | H3 | 120.2° | 119.9° |
| C12 | C13 | H4 | 119.9° | 119.9° |
| N8 | C9 | C10 | 118.4° | 120.0° |
| C9 | N8 | H17 | 115.4° | 120.0° |
| C2 | C3 | C19 | 121.1° | 120.0° |
| C3 | C2 | H1 | 119.1° | 120.2° |
| C9 | C10 | C11 | 120.1° | 119.9° |
| C9 | C10 | C15 | 122.0° | 120.0° |
| C3 | C19 | C21 | 120.7° | 120.1° |
| C3 | C19 | C25 | 121.2° | 120.1° |
| C12 | C11 | C10 | 120.3° | 120.1° |
| C12 | C11 | H2 | 119.9° | 120.0° |
| C11 | C12 | H3 | 120.2° | 119.9° |
| C11 | C10 | C15 | 117.5° | 120.0° |
| C10 | C11 | H2 | 119.8° | 120.0° |
| C10 | C15 | C16 | 112.6° | 109.5° |
| C10 | C15 | H6 | 108.7° | 109.5° |
| C10 | C15 | H7 | 108.7° | 109.5° |
| C21 | C19 | C25 | 118.0° | 119.8° |
| C19 | C21 | C22 | 122.8° | 119.9° |
| C19 | C21 | H8 | 118.6° | 120.0° |
| C19 | C25 | C24 | 119.6° | 119.8° |
| C19 | C25 | H11 | 120.2° | 120.1° |
| C21 | C22 | C26 | 119.7° | 119.9° |
| C21 | C22 | C23 | 118.3° | 120.1° |
| C22 | C21 | H8 | 118.6° | 120.1° |
| C15 | C16 | O17 | 125.1° | 120.0° |
| C15 | C16 | O18 | 115.6° | 120.0° |
| C16 | C15 | H6 | 108.7° | 109.5° |
| C16 | C15 | H7 | 108.7° | 109.4° |
| O17 | C16 | O18 | 119.3° | 120.0° |
| C25 | C24 | C23 | 120.6° | 120.2° |
| C25 | C24 | H10 | 119.7° | 120.0° |
| C24 | C25 | H11 | 120.2° | 120.1° |
| C22 | C26 | N27 | 112.1° | 109.4° |
| C26 | C22 | C23 | 121.9° | 119.9° |
| C22 | C26 | H12 | 108.8° | 109.5° |
| C22 | C26 | H13 | 108.8° | 109.5° |
| N27 | C26 | H12 | 108.8° | 109.5° |
| N27 | C26 | H13 | 108.8° | 109.5° |
| C26 | N27 | H19 | 109.5° | 111.0° |
| C26 | N27 | H20 | 109.5° | 111.0° |
| C16 | O18 | H18 | 109.5° | 117.0° |
| C22 | C23 | C24 | 120.6° | 120.2° |
| C22 | C23 | H9 | 119.7° | 119.8° |
| C24 | C23 | H9 | 119.7° | 119.9° |
| C23 | C24 | H10 | 119.7° | 119.9° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H19 | N27 | H20 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C1 | H16 | 180.0° | 180.0° |
| C6 | C5 | C4 | H15 | 180.0° | 180.0° |
| C5 | C6 | C1 | C7 | 177.6° | 179.7° |
| C5 | C6 | C1 | C2 | 3.0° | 0.0° |
| C6 | C5 | C4 | C3 | 3.4° | 0.1° |
| C6 | C5 | C4 | H14 | 176.7° | 180.0° |
| C6 | C1 | C7 | O20 | 5.4° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C7 | C2 | 179.4° | 179.8° |
| C6 | C1 | C7 | N8 | 173.0° | 0.3° |
| C6 | C1 | C2 | C3 | 3.1° | 0.1° |
| C6 | C1 | C2 | H1 | 176.9° | 180.0° |
| C1 | C6 | C5 | H15 | 179.9° | 180.0° |
| O20 | C7 | C1 | N8 | 178.4° | 180.0° |
| O20 | C7 | C1 | C2 | 174.0° | 0.0° |
| O20 | C7 | N8 | C9 | 2.7° | 5.5° |
| O20 | C7 | N8 | H17 | 177.3° | 174.5° |
| C5 | C4 | C3 | H14 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 3.2° | 0.0° |
| C5 | C4 | C3 | C19 | 179.6° | 179.9° |
| C4 | C5 | C6 | H16 | 179.9° | 180.0° |
| C1 | C7 | N8 | C9 | 175.7° | 174.5° |
| C7 | C1 | C2 | C3 | 177.4° | 179.7° |
| C7 | C1 | C2 | H1 | 2.5° | 0.2° |
| C7 | C1 | C6 | H16 | 2.4° | 0.3° |
| C1 | C7 | N8 | H17 | 4.3° | 5.5° |
| N8 | C7 | C1 | C2 | 7.6° | 180.0° |
| C7 | N8 | C9 | C14 | 50.6° | 24.9° |
| C7 | N8 | C9 | H17 | 180.0° | 180.0° |
| C7 | N8 | C9 | C10 | 133.5° | 155.5° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C19 | 176.3° | 180.0° |
| C2 | C1 | C6 | H16 | 177.0° | 180.0° |
| C4 | C3 | C2 | C19 | 176.3° | 180.0° |
| C4 | C3 | C19 | C21 | 30.2° | 0.0° |
| C4 | C3 | C19 | C25 | 146.2° | 179.8° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H15 | 176.7° | 180.0° |
| C13 | C14 | C9 | H5 | 180.0° | 179.8° |
| C14 | C13 | C12 | H4 | 180.0° | 179.8° |
| C13 | C14 | C9 | N8 | 178.1° | 179.9° |
| C13 | C14 | C9 | C10 | 2.3° | 0.4° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C14 | C13 | C12 | H3 | 179.7° | 180.0° |
| C9 | C14 | C13 | C12 | 0.3° | 0.2° |
| C14 | C9 | N8 | C10 | 175.9° | 179.7° |
| C14 | C9 | C10 | C11 | 4.3° | 0.6° |
| C14 | C9 | C10 | C15 | 177.4° | 180.0° |
| C9 | C14 | C13 | H4 | 179.7° | 180.0° |
| C14 | C9 | N8 | H17 | 129.4° | 155.1° |
| C13 | C12 | C11 | H3 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 2.3° | 0.3° |
| C13 | C12 | C11 | H2 | 177.7° | 179.9° |
| C12 | C13 | C14 | H5 | 179.8° | 180.0° |
| N8 | C9 | C10 | C11 | 179.7° | 179.7° |
| N8 | C9 | C10 | C15 | 6.6° | 0.3° |
| N8 | C9 | C14 | H5 | 1.9° | 0.1° |
| C2 | C3 | C19 | C21 | 153.6° | 180.0° |
| C2 | C3 | C19 | C25 | 30.0° | 0.2° |
| C2 | C3 | C4 | H14 | 176.8° | 179.9° |
| C9 | C10 | C11 | C12 | 4.3° | 0.6° |
| C9 | C10 | C11 | C15 | 173.4° | 179.4° |
| C9 | C10 | C15 | C16 | 59.4° | 85.0° |
| C9 | C10 | C11 | H2 | 175.7° | 179.7° |
| C10 | C9 | C14 | H5 | 177.8° | 179.8° |
| C9 | C10 | C15 | H6 | 179.8° | 35.0° |
| C9 | C10 | C15 | H7 | 61.1° | 155.0° |
| C10 | C9 | N8 | H17 | 46.6° | 24.6° |
| C3 | C19 | C21 | C25 | 176.5° | 179.8° |
| C3 | C19 | C21 | C22 | 177.1° | 180.0° |
| C3 | C19 | C25 | C24 | 179.7° | 179.7° |
| C19 | C3 | C2 | H1 | 3.7° | 0.0° |
| C3 | C19 | C21 | H8 | 2.9° | 0.0° |
| C3 | C19 | C25 | H11 | 0.3° | 0.1° |
| C19 | C3 | C4 | H14 | 0.4° | 0.1° |
| C12 | C11 | C10 | H2 | 180.0° | 179.8° |
| C12 | C11 | C10 | C15 | 177.7° | 180.0° |
| C11 | C12 | C13 | H4 | 179.7° | 180.0° |
| C11 | C10 | C15 | C16 | 127.4° | 95.5° |
| C10 | C11 | C12 | H3 | 177.7° | 179.8° |
| C11 | C10 | C15 | H6 | 6.9° | 144.5° |
| C11 | C10 | C15 | H7 | 112.1° | 24.4° |
| C10 | C15 | C16 | H6 | 120.5° | 120.0° |
| C10 | C15 | C16 | H7 | 120.5° | 119.9° |
| C10 | C15 | C16 | O17 | 2.9° | 0.0° |
| C10 | C15 | C16 | O18 | 176.3° | 180.0° |
| C15 | C10 | C11 | H2 | 2.3° | 0.3° |
| C10 | C15 | H6 | H7 | 118.6° | 120.0° |
| C19 | C21 | C22 | H8 | 180.0° | 180.0° |
| C21 | C19 | C25 | C24 | 3.8° | 0.5° |
| C19 | C21 | C22 | C26 | 178.1° | 180.0° |
| C19 | C21 | C22 | C23 | 2.2° | 0.0° |
| C21 | C19 | C25 | H11 | 176.2° | 179.7° |
| C25 | C19 | C21 | C22 | 0.6° | 0.2° |
| C19 | C25 | C24 | H11 | 180.0° | 179.8° |
| C19 | C25 | C24 | C23 | 4.3° | 0.5° |
| C25 | C19 | C21 | H8 | 179.5° | 179.8° |
| C19 | C25 | C24 | H10 | 175.7° | 179.7° |
| C21 | C22 | C26 | C23 | 175.8° | 179.9° |
| C21 | C22 | C26 | N27 | 179.5° | 90.0° |
| C21 | C22 | C23 | C24 | 1.7° | 0.0° |
| C21 | C22 | C23 | H9 | 178.3° | 180.0° |
| C21 | C22 | C26 | H12 | 60.1° | 150.0° |
| C21 | C22 | C26 | H13 | 59.1° | 30.0° |
| C15 | C16 | O17 | O18 | 179.2° | 180.0° |
| C16 | C15 | H6 | H7 | 118.6° | 120.0° |
| C15 | C16 | O18 | H18 | 179.3° | 179.9° |
| O17 | C16 | C15 | H6 | 123.3° | 120.0° |
| O17 | C16 | C15 | H7 | 117.6° | 120.0° |
| O17 | C16 | O18 | H18 | 0.0° | 0.1° |
| C25 | C24 | C23 | C22 | 1.5° | 0.3° |
| C25 | C24 | C23 | H10 | 180.0° | 179.8° |
| C25 | C24 | C23 | H9 | 178.4° | 179.7° |
| C22 | C26 | N27 | H12 | 120.4° | 120.0° |
| C22 | C26 | N27 | H13 | 120.4° | 120.0° |
| C26 | C22 | C23 | C24 | 177.5° | 179.9° |
| C26 | C22 | C21 | H8 | 1.8° | 0.0° |
| C26 | C22 | C23 | H9 | 2.5° | 0.1° |
| C22 | C26 | H12 | H13 | 118.8° | 120.0° |
| C22 | C26 | N27 | H19 | 180.0° | 56.1° |
| C22 | C26 | N27 | H20 | 60.0° | 180.0° |
| N27 | C26 | C22 | C23 | 3.7° | 90.0° |
| N27 | C26 | H12 | H13 | 118.8° | 120.0° |
| C26 | N27 | H19 | H20 | 120.0° | 124.0° |
| O18 | C16 | C15 | H6 | 55.9° | 60.0° |
| O18 | C16 | C15 | H7 | 63.2° | 60.0° |
| C22 | C23 | C24 | H9 | 180.0° | 180.0° |
| C23 | C22 | C21 | H8 | 177.8° | 180.0° |
| C22 | C23 | C24 | H10 | 178.5° | 179.9° |
| C23 | C22 | C26 | H12 | 124.1° | 29.9° |
| C23 | C22 | C26 | H13 | 116.7° | 149.9° |
| C23 | C24 | C25 | H11 | 175.7° | 179.7° |
| H2 | C11 | C12 | H3 | 2.3° | 0.0° |
| H3 | C12 | C13 | H4 | 0.3° | 0.1° |
| H4 | C13 | C14 | H5 | 0.2° | 0.2° |
| H9 | C23 | C24 | H10 | 1.6° | 0.1° |
| H10 | C24 | C25 | H11 | 4.3° | 0.1° |
| H12 | C26 | N27 | H19 | 59.6° | 63.9° |
| H12 | C26 | N27 | H20 | 179.6° | 60.0° |
| H13 | C26 | N27 | H19 | 59.6° | 176.1° |
| H13 | C26 | N27 | H20 | 60.4° | 60.0° |
| H14 | C4 | C5 | H15 | 3.3° | 0.1° |
| H15 | C5 | C6 | H16 | 0.1° | 0.0° |
