5B4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| F37 | C34 | sing | 1.35Å | 1.35Å | |
| C36 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | N30 | sing | 1.40Å | 1.38Å | |
| C31 | C32 | doub | 1.39Å | 1.41Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| N30 | C26 | sing | 1.35Å | 1.35Å | |
| C28 | C25 | sing | 1.53Å | 1.54Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C26 | C25 | sing | 1.51Å | 1.55Å | |
| C26 | O27 | doub | 1.21Å | 1.21Å | |
| C25 | C29 | sing | 1.53Å | 1.53Å | |
| C25 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | N22 | sing | 1.35Å | 1.34Å | |
| C23 | O24 | doub | 1.21Å | 1.21Å | |
| N22 | C5 | sing | 1.40Å | 1.36Å | |
| F8 | C4 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | F7 | sing | 1.35Å | 1.33Å | |
| C2 | O9 | sing | 1.36Å | 1.37Å | |
| O9 | C10 | sing | 1.36Å | 1.38Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N18 | doub | 1.31Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C16 | sing | 1.48Å | 1.48Å | |
| C12 | N13 | doub | 1.33Å | 1.35Å | Aromatic |
| N18 | N19 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | N13 | sing | 1.32Å | 1.35Å | Aromatic |
| C16 | C20 | doub | 1.37Å | 1.39Å | Aromatic |
| N19 | C20 | sing | 1.35Å | 1.32Å | Aromatic |
| N19 | C21 | sing | 1.47Å | 1.48Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C33 | H5 | sing | 1.08Å | 1.08Å | |
| C32 | H6 | sing | 1.08Å | 1.08Å | |
| C35 | H7 | sing | 1.08Å | 1.08Å | |
| C36 | H8 | sing | 1.08Å | 1.08Å | |
| N30 | H9 | sing | 0.97Å | 1.00Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| N22 | H14 | sing | 0.97Å | 1.00Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | C35 | C34 | 120.3° | 120.0° |
| C35 | C36 | C31 | 120.5° | 120.0° |
| C36 | C35 | H7 | 119.9° | 120.0° |
| C35 | C36 | H8 | 119.8° | 120.0° |
| C35 | C34 | F37 | 119.6° | 119.9° |
| C35 | C34 | C33 | 119.9° | 120.1° |
| C34 | C35 | H7 | 119.8° | 120.0° |
| F37 | C34 | C33 | 120.5° | 120.0° |
| C36 | C31 | N30 | 118.6° | 120.0° |
| C36 | C31 | C32 | 119.0° | 119.9° |
| C31 | C36 | H8 | 119.8° | 120.0° |
| C34 | C33 | C32 | 120.2° | 120.0° |
| C34 | C33 | H5 | 119.9° | 120.0° |
| N30 | C31 | C32 | 122.4° | 120.1° |
| C31 | N30 | C26 | 122.0° | 120.0° |
| C31 | N30 | H9 | 119.0° | 120.0° |
| C31 | C32 | C33 | 120.1° | 120.0° |
| C31 | C32 | H6 | 119.9° | 120.0° |
| C32 | C33 | H5 | 119.9° | 120.0° |
| C33 | C32 | H6 | 119.9° | 120.0° |
| N30 | C26 | C25 | 118.7° | 120.0° |
| N30 | C26 | O27 | 122.3° | 120.0° |
| C26 | N30 | H9 | 119.0° | 120.0° |
| C25 | C28 | C29 | 59.8° | 60.0° |
| C28 | C25 | C26 | 115.6° | 117.5° |
| C28 | C25 | C29 | 60.1° | 60.0° |
| C28 | C25 | C23 | 112.6° | 117.5° |
| C25 | C28 | H12 | 120.0° | 117.5° |
| C25 | C28 | H13 | 120.0° | 117.4° |
| C28 | C29 | C25 | 60.1° | 60.0° |
| C28 | C29 | H10 | 120.0° | 117.5° |
| C28 | C29 | H11 | 120.0° | 117.5° |
| C29 | C28 | H12 | 120.0° | 117.5° |
| C29 | C28 | H13 | 120.0° | 117.5° |
| C25 | C26 | O27 | 118.9° | 120.0° |
| C26 | C25 | C29 | 118.2° | 117.5° |
| C26 | C25 | C23 | 118.6° | 115.5° |
| C29 | C25 | C23 | 117.8° | 117.5° |
| C25 | C29 | H10 | 120.0° | 117.5° |
| C25 | C29 | H11 | 120.0° | 117.5° |
| C25 | C23 | N22 | 115.9° | 120.0° |
| C25 | C23 | O24 | 120.0° | 120.0° |
| N22 | C23 | O24 | 124.1° | 120.0° |
| C23 | N22 | C5 | 123.2° | 120.0° |
| C23 | N22 | H14 | 118.4° | 120.0° |
| N22 | C5 | C4 | 117.8° | 120.0° |
| N22 | C5 | C6 | 123.7° | 120.0° |
| C5 | N22 | H14 | 118.4° | 120.0° |
| F8 | C4 | C5 | 119.0° | 120.0° |
| F8 | C4 | C3 | 121.0° | 120.0° |
| C4 | C5 | C6 | 118.5° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C6 | C1 | 119.8° | 120.0° |
| C5 | C6 | H15 | 120.1° | 119.9° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C4 | C3 | H1 | 120.2° | 120.0° |
| C6 | C1 | C2 | 121.6° | 120.0° |
| C6 | C1 | F7 | 119.9° | 119.9° |
| C1 | C6 | H15 | 120.1° | 120.1° |
| C3 | C2 | C1 | 120.4° | 120.0° |
| C3 | C2 | O9 | 121.2° | 120.0° |
| C2 | C3 | H1 | 120.2° | 120.0° |
| C2 | C1 | F7 | 118.5° | 120.0° |
| C1 | C2 | O9 | 118.4° | 120.0° |
| C2 | O9 | C10 | 122.2° | 118.0° |
| O9 | C10 | C11 | 119.6° | 120.8° |
| O9 | C10 | C15 | 121.3° | 120.8° |
| C11 | C10 | C15 | 119.1° | 118.4° |
| C10 | C11 | C12 | 119.9° | 119.0° |
| C10 | C11 | H2 | 120.1° | 120.5° |
| C10 | C15 | C14 | 119.4° | 119.3° |
| C10 | C15 | H4 | 120.3° | 120.3° |
| C11 | C12 | C16 | 120.2° | 119.7° |
| C11 | C12 | N13 | 120.1° | 120.6° |
| C12 | C11 | H2 | 120.1° | 120.5° |
| C15 | C14 | N13 | 120.6° | 120.9° |
| C15 | C14 | H3 | 119.7° | 119.5° |
| C14 | C15 | H4 | 120.3° | 120.3° |
| N18 | C17 | C16 | 107.9° | 108.1° |
| C17 | N18 | N19 | 106.0° | 108.5° |
| N18 | C17 | H20 | 126.0° | 126.0° |
| C17 | C16 | C12 | 126.4° | 126.3° |
| C17 | C16 | C20 | 107.9° | 107.5° |
| C16 | C17 | H20 | 126.1° | 125.9° |
| C16 | C12 | N13 | 119.5° | 119.7° |
| C12 | C16 | C20 | 125.7° | 126.2° |
| C12 | N13 | C14 | 120.9° | 121.7° |
| N18 | N19 | C20 | 111.7° | 108.3° |
| N18 | N19 | C21 | 115.2° | 125.8° |
| N13 | C14 | H3 | 119.7° | 119.6° |
| C16 | C20 | N19 | 106.5° | 107.6° |
| C16 | C20 | H16 | 126.7° | 126.2° |
| C20 | N19 | C21 | 133.1° | 125.9° |
| N19 | C20 | H16 | 126.7° | 126.2° |
| N19 | C21 | H17 | 109.5° | 109.4° |
| N19 | C21 | H18 | 109.5° | 109.5° |
| N19 | C21 | H19 | 109.4° | 109.4° |
| H10 | C29 | H11 | 109.5° | 115.5° |
| H12 | C28 | H13 | 109.5° | 115.6° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H17 | C21 | H19 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | C35 | C34 | H7 | 180.0° | 180.0° |
| C36 | C35 | C34 | F37 | 179.9° | 180.0° |
| C35 | C36 | C31 | H8 | 180.0° | 180.0° |
| C36 | C35 | C34 | C33 | 0.2° | 0.3° |
| C35 | C36 | C31 | N30 | 176.4° | 180.0° |
| C35 | C36 | C31 | C32 | 0.6° | 0.3° |
| C35 | C34 | F37 | C33 | 179.7° | 179.7° |
| C34 | C35 | C36 | C31 | 0.0° | 0.0° |
| C35 | C34 | C33 | C32 | 0.2° | 0.3° |
| C35 | C34 | C33 | H5 | 179.8° | 179.8° |
| C34 | C35 | C36 | H8 | 180.0° | 180.0° |
| F37 | C34 | C33 | C32 | 179.5° | 180.0° |
| F37 | C34 | C33 | H5 | 0.5° | 0.0° |
| F37 | C34 | C35 | H7 | 0.1° | 0.0° |
| C36 | C31 | N30 | C32 | 176.9° | 179.7° |
| C36 | C31 | C32 | C33 | 1.0° | 0.3° |
| C36 | C31 | N30 | C26 | 164.2° | 144.7° |
| C36 | C31 | C32 | H6 | 179.0° | 179.7° |
| C31 | C36 | C35 | H7 | 180.0° | 180.0° |
| C36 | C31 | N30 | H9 | 15.8° | 35.3° |
| C34 | C33 | C32 | C31 | 0.8° | 0.0° |
| C34 | C33 | C32 | H5 | 180.0° | 180.0° |
| C34 | C33 | C32 | H6 | 179.3° | 180.0° |
| C33 | C34 | C35 | H7 | 179.8° | 179.7° |
| N30 | C31 | C32 | C33 | 175.9° | 180.0° |
| C31 | N30 | C26 | H9 | 180.0° | 179.9° |
| C31 | N30 | C26 | C25 | 171.9° | 175.4° |
| C31 | N30 | C26 | O27 | 4.8° | 4.6° |
| N30 | C31 | C32 | H6 | 4.1° | 0.0° |
| N30 | C31 | C36 | H8 | 3.6° | 0.0° |
| C31 | C32 | C33 | H6 | 180.0° | 180.0° |
| C32 | C31 | N30 | C26 | 12.7° | 35.6° |
| C31 | C32 | C33 | H5 | 179.2° | 180.0° |
| C32 | C31 | C36 | H8 | 179.4° | 179.7° |
| C32 | C31 | N30 | H9 | 167.3° | 144.5° |
| N30 | C26 | C25 | C28 | 28.9° | 109.5° |
| N30 | C26 | C25 | O27 | 176.8° | 180.0° |
| N30 | C26 | C25 | C29 | 39.3° | 178.1° |
| N30 | C26 | C25 | C23 | 167.1° | 36.2° |
| C25 | C28 | C29 | H12 | 109.4° | 107.5° |
| C25 | C28 | C29 | H13 | 109.4° | 107.4° |
| C28 | C25 | C26 | C29 | 68.2° | 68.6° |
| C28 | C25 | C26 | C23 | 138.3° | 145.7° |
| C28 | C25 | C26 | O27 | 154.3° | 70.6° |
| C28 | C25 | C29 | C23 | 101.4° | 107.5° |
| C28 | C25 | C23 | N22 | 130.3° | 92.9° |
| C28 | C25 | C23 | O24 | 51.3° | 87.1° |
| C25 | C28 | C29 | H10 | 109.5° | 107.5° |
| C25 | C28 | C29 | H11 | 109.5° | 107.5° |
| C25 | C28 | H12 | H13 | 144.9° | 145.6° |
| C28 | C29 | H10 | H11 | 144.7° | 145.7° |
| C29 | C28 | H12 | H13 | 144.8° | 145.8° |
| C26 | C25 | C29 | C23 | 153.7° | 145.0° |
| C26 | C25 | C23 | N22 | 9.1° | 52.7° |
| C26 | C25 | C23 | O24 | 169.3° | 127.3° |
| C25 | C26 | N30 | H9 | 8.1° | 4.5° |
| C26 | C25 | C29 | H10 | 145.7° | 0.0° |
| C26 | C25 | C29 | H11 | 4.7° | 145.0° |
| C26 | C25 | C28 | H12 | 141.4° | 145.0° |
| C26 | C25 | C28 | H13 | 0.2° | 0.0° |
| O27 | C26 | C25 | C29 | 137.5° | 1.9° |
| O27 | C26 | C25 | C23 | 16.1° | 143.8° |
| O27 | C26 | N30 | H9 | 175.2° | 175.5° |
| C29 | C25 | C23 | N22 | 162.7° | 161.6° |
| C29 | C25 | C23 | O24 | 15.6° | 18.4° |
| C25 | C29 | H10 | H11 | 144.7° | 145.7° |
| C25 | C23 | N22 | O24 | 178.2° | 180.0° |
| C25 | C23 | N22 | C5 | 170.6° | 175.0° |
| C23 | C25 | C29 | H10 | 8.1° | 145.0° |
| C23 | C25 | C29 | H11 | 149.1° | 0.0° |
| C23 | C25 | C28 | H12 | 0.7° | 0.0° |
| C23 | C25 | C28 | H13 | 140.5° | 145.0° |
| C25 | C23 | N22 | H14 | 9.5° | 5.0° |
| C23 | N22 | C5 | H14 | 180.0° | 180.0° |
| C23 | N22 | C5 | C4 | 174.2° | 138.4° |
| C23 | N22 | C5 | C6 | 5.4° | 41.9° |
| O24 | C23 | N22 | C5 | 7.7° | 5.0° |
| O24 | C23 | N22 | H14 | 172.3° | 175.0° |
| N22 | C5 | C4 | F8 | 0.6° | 0.1° |
| N22 | C5 | C4 | C6 | 179.6° | 179.6° |
| N22 | C5 | C4 | C3 | 179.9° | 179.9° |
| N22 | C5 | C6 | C1 | 179.5° | 179.8° |
| N22 | C5 | C6 | H15 | 0.5° | 0.3° |
| F8 | C4 | C5 | C3 | 179.5° | 180.0° |
| F8 | C4 | C5 | C6 | 179.8° | 179.7° |
| F8 | C4 | C3 | C2 | 179.5° | 180.0° |
| F8 | C4 | C3 | H1 | 0.5° | 0.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C5 | C4 | C3 | H1 | 179.0° | 180.0° |
| C4 | C5 | N22 | H14 | 5.8° | 41.6° |
| C4 | C5 | C6 | H15 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C5 | C6 | C1 | H15 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.3° | 0.6° |
| C5 | C6 | C1 | F7 | 179.8° | 179.7° |
| C6 | C5 | N22 | H14 | 174.6° | 138.1° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C4 | C3 | C2 | O9 | 178.9° | 179.9° |
| C6 | C1 | C2 | C3 | 1.0° | 0.3° |
| C6 | C1 | C2 | F7 | 179.9° | 179.7° |
| C6 | C1 | C2 | O9 | 178.6° | 179.8° |
| C3 | C2 | C1 | O9 | 177.6° | 179.9° |
| C3 | C2 | C1 | F7 | 179.1° | 180.0° |
| C3 | C2 | O9 | C10 | 39.2° | 3.0° |
| C1 | C2 | O9 | C10 | 143.2° | 177.2° |
| C1 | C2 | C3 | H1 | 178.6° | 179.9° |
| C2 | C1 | C6 | H15 | 179.7° | 179.9° |
| F7 | C1 | C2 | O9 | 1.5° | 0.1° |
| F7 | C1 | C6 | H15 | 0.1° | 0.2° |
| C2 | O9 | C10 | C11 | 140.6° | 79.7° |
| C2 | O9 | C10 | C15 | 40.4° | 100.6° |
| O9 | C2 | C3 | H1 | 1.1° | 0.1° |
| O9 | C10 | C11 | C15 | 179.0° | 179.7° |
| O9 | C10 | C11 | C12 | 178.7° | 180.0° |
| O9 | C10 | C15 | C14 | 179.4° | 179.9° |
| O9 | C10 | C11 | H2 | 1.2° | 0.0° |
| O9 | C10 | C15 | H4 | 0.6° | 0.0° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.4° | 0.2° |
| C10 | C11 | C12 | C16 | 178.1° | 180.0° |
| C10 | C11 | C12 | N13 | 1.5° | 0.0° |
| C11 | C10 | C15 | H4 | 179.6° | 179.7° |
| C15 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C15 | C14 | H4 | 180.0° | 179.9° |
| C10 | C15 | C14 | N13 | 0.2° | 0.0° |
| C15 | C10 | C11 | H2 | 179.8° | 179.7° |
| C10 | C15 | C14 | H3 | 179.8° | 179.8° |
| C11 | C12 | C16 | C17 | 16.9° | 0.3° |
| C11 | C12 | C16 | N13 | 176.5° | 180.0° |
| C11 | C12 | N13 | C14 | 2.2° | 0.3° |
| C11 | C12 | C16 | C20 | 166.9° | 180.0° |
| C15 | C14 | N13 | C12 | 1.5° | 0.3° |
| C15 | C14 | N13 | H3 | 180.0° | 179.7° |
| N18 | C17 | C16 | H20 | 180.0° | 179.6° |
| N18 | C17 | C16 | C12 | 177.2° | 179.8° |
| N18 | C17 | C16 | C20 | 0.5° | 0.4° |
| C17 | N18 | N19 | C20 | 0.4° | 0.3° |
| C17 | N18 | N19 | C21 | 179.9° | 179.7° |
| C17 | C16 | C12 | C20 | 176.1° | 179.8° |
| C17 | C16 | C12 | N13 | 159.6° | 179.7° |
| C16 | C17 | N18 | N19 | 0.1° | 0.4° |
| C17 | C16 | C20 | N19 | 0.8° | 0.2° |
| C17 | C16 | C20 | H16 | 179.2° | 179.8° |
| C16 | C12 | N13 | C14 | 178.7° | 179.7° |
| C12 | C16 | C20 | N19 | 177.5° | 180.0° |
| C16 | C12 | C11 | H2 | 2.0° | 0.0° |
| C12 | C16 | C20 | H16 | 2.5° | 0.0° |
| C12 | C16 | C17 | H20 | 2.8° | 0.2° |
| N13 | C12 | C16 | C20 | 16.5° | 0.0° |
| N13 | C12 | C11 | H2 | 178.5° | 180.0° |
| C12 | N13 | C14 | H3 | 178.5° | 180.0° |
| N18 | N19 | C20 | C16 | 0.7° | 0.0° |
| N18 | N19 | C20 | C21 | 179.7° | 179.9° |
| N18 | N19 | C20 | H16 | 179.3° | 180.0° |
| N18 | N19 | C21 | H17 | 0.0° | 89.9° |
| N18 | N19 | C21 | H18 | 120.0° | 30.0° |
| N18 | N19 | C21 | H19 | 120.0° | 150.1° |
| N19 | N18 | C17 | H20 | 179.9° | 180.0° |
| N13 | C14 | C15 | H4 | 179.8° | 179.9° |
| C16 | C20 | N19 | H16 | 180.0° | 180.0° |
| C16 | C20 | N19 | C21 | 179.6° | 179.9° |
| C20 | C16 | C17 | H20 | 179.5° | 180.0° |
| C20 | N19 | C21 | H17 | 179.7° | 90.0° |
| C20 | N19 | C21 | H18 | 60.3° | 150.0° |
| C20 | N19 | C21 | H19 | 59.7° | 30.0° |
| C21 | N19 | C20 | H16 | 0.4° | 0.1° |
| N19 | C21 | H17 | H18 | 120.0° | 120.0° |
| N19 | C21 | H17 | H19 | 120.0° | 120.0° |
| N19 | C21 | H18 | H19 | 120.0° | 120.0° |
| H3 | C14 | C15 | H4 | 0.2° | 0.3° |
| H5 | C33 | C32 | H6 | 0.7° | 0.0° |
| H7 | C35 | C36 | H8 | 0.0° | 0.1° |
| H10 | C29 | C28 | H12 | 0.1° | 145.1° |
| H10 | C29 | C28 | H13 | 141.1° | 0.1° |
| H11 | C29 | C28 | H12 | 141.1° | 0.1° |
| H11 | C29 | C28 | H13 | 0.1° | 145.1° |
| H17 | C21 | H18 | H19 | 120.0° | 120.1° |
