B5Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C28 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C15 | C11 | sing | 1.48Å | 1.49Å | |
| C12 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
| C29 | N30 | sing | 1.47Å | 1.48Å | |
| C11 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| N30 | C31 | sing | 1.47Å | 1.48Å | |
| C7 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.42Å | 1.44Å | Aromatic |
| C6 | N10 | sing | 1.34Å | 1.34Å | Aromatic |
| C1 | C5 | sing | 1.42Å | 1.43Å | Aromatic |
| N10 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | N3 | sing | 1.47Å | 1.48Å | |
| C5 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C2 | sing | 1.48Å | 1.49Å | |
| C13 | N8 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | N14 | sing | 1.38Å | 1.38Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C16 | sing | 1.51Å | 1.52Å | |
| N3 | C2 | sing | 1.35Å | 1.36Å | |
| N3 | C16 | sing | 1.47Å | 1.47Å | |
| C2 | O4 | doub | 1.22Å | 1.22Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| N14 | H15 | sing | 0.97Å | 1.00Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| N30 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C26 | C27 | 120.0° | 120.2° |
| C26 | C25 | C24 | 119.9° | 120.1° |
| C26 | C25 | H19 | 120.1° | 119.9° |
| C25 | C26 | H20 | 120.0° | 119.9° |
| C26 | C27 | C28 | 120.9° | 120.1° |
| C26 | C27 | H10 | 119.5° | 120.0° |
| C27 | C26 | H20 | 120.0° | 119.9° |
| C25 | C24 | C15 | 120.9° | 119.9° |
| C25 | C24 | H9 | 119.6° | 120.1° |
| C24 | C25 | H19 | 120.1° | 120.0° |
| C27 | C28 | C15 | 119.3° | 119.9° |
| C27 | C28 | C29 | 116.9° | 120.0° |
| C28 | C27 | H10 | 119.5° | 119.9° |
| C24 | C15 | C28 | 119.0° | 119.8° |
| C24 | C15 | C11 | 117.5° | 120.1° |
| C15 | C24 | H9 | 119.6° | 120.0° |
| C15 | C28 | C29 | 123.8° | 120.1° |
| C28 | C15 | C11 | 123.5° | 120.1° |
| C28 | C29 | N30 | 112.3° | 109.5° |
| C28 | C29 | H21 | 108.7° | 109.5° |
| C28 | C29 | H22 | 108.7° | 109.4° |
| C15 | C11 | C12 | 120.3° | 119.7° |
| C15 | C11 | C7 | 119.4° | 119.7° |
| C11 | C12 | C9 | 121.3° | 120.9° |
| C12 | C11 | C7 | 120.3° | 120.5° |
| C11 | C12 | H3 | 119.4° | 119.5° |
| C12 | C9 | C6 | 119.6° | 119.9° |
| C12 | C9 | H2 | 120.2° | 120.0° |
| C9 | C12 | H3 | 119.3° | 119.6° |
| C29 | N30 | C31 | 114.5° | 111.0° |
| N30 | C29 | H21 | 108.8° | 109.5° |
| N30 | C29 | H22 | 108.8° | 109.5° |
| C29 | N30 | H23 | 108.2° | 111.0° |
| C11 | C7 | C1 | 119.5° | 119.4° |
| C11 | C7 | H1 | 120.2° | 120.3° |
| C9 | C6 | C1 | 119.9° | 119.5° |
| C9 | C6 | N10 | 121.4° | 121.8° |
| C6 | C9 | H2 | 120.2° | 120.0° |
| N30 | C31 | H11 | 109.5° | 109.4° |
| N30 | C31 | H12 | 109.5° | 109.5° |
| N30 | C31 | H13 | 109.5° | 109.5° |
| C31 | N30 | H23 | 108.2° | 111.0° |
| C7 | C1 | C6 | 119.3° | 119.8° |
| C7 | C1 | C5 | 123.1° | 122.0° |
| C1 | C7 | H1 | 120.2° | 120.3° |
| C1 | C6 | N10 | 118.7° | 118.7° |
| C6 | C1 | C5 | 117.6° | 118.3° |
| C6 | N10 | C13 | 121.3° | 120.5° |
| C1 | C5 | N8 | 118.5° | 118.3° |
| C1 | C5 | C2 | 119.8° | 120.8° |
| N10 | C13 | N8 | 122.1° | 122.8° |
| N10 | C13 | N14 | 118.0° | 118.6° |
| C22 | C23 | C18 | 119.8° | 120.1° |
| C23 | C22 | C21 | 119.6° | 120.0° |
| C23 | C22 | H8 | 120.2° | 120.0° |
| C22 | C23 | H18 | 120.1° | 119.9° |
| C23 | C18 | C17 | 131.4° | 131.3° |
| C23 | C18 | C19 | 120.1° | 120.0° |
| C18 | C23 | H18 | 120.1° | 120.0° |
| C22 | C21 | C20 | 120.7° | 120.0° |
| C22 | C21 | H7 | 119.6° | 120.1° |
| C21 | C22 | H8 | 120.2° | 120.0° |
| C17 | C18 | C19 | 108.5° | 108.8° |
| C18 | C17 | N3 | 107.6° | 107.7° |
| C18 | C17 | H16 | 109.9° | 109.8° |
| C18 | C17 | H17 | 109.9° | 109.8° |
| C18 | C19 | C20 | 120.2° | 119.9° |
| C18 | C19 | C16 | 108.6° | 108.9° |
| C21 | C20 | C19 | 119.5° | 120.1° |
| C21 | C20 | H6 | 120.3° | 119.9° |
| C20 | C21 | H7 | 119.6° | 120.0° |
| C17 | N3 | C2 | 127.8° | 126.5° |
| C17 | N3 | C16 | 106.0° | 106.9° |
| N3 | C17 | H16 | 109.9° | 109.8° |
| N3 | C17 | H17 | 109.9° | 109.9° |
| N8 | C5 | C2 | 121.6° | 120.9° |
| C5 | N8 | C13 | 121.8° | 121.4° |
| C5 | C2 | N3 | 119.6° | 120.0° |
| C5 | C2 | O4 | 120.0° | 120.0° |
| N8 | C13 | N14 | 120.0° | 118.6° |
| C13 | N14 | H14 | 109.5° | 120.0° |
| C13 | N14 | H15 | 109.5° | 120.0° |
| C20 | C19 | C16 | 131.2° | 131.2° |
| C19 | C20 | H6 | 120.3° | 120.0° |
| C19 | C16 | N3 | 107.5° | 107.8° |
| C19 | C16 | H4 | 110.0° | 109.8° |
| C19 | C16 | H5 | 109.9° | 109.8° |
| C2 | N3 | C16 | 126.2° | 126.6° |
| N3 | C2 | O4 | 120.3° | 120.0° |
| N3 | C16 | H4 | 109.9° | 109.8° |
| N3 | C16 | H5 | 110.0° | 109.8° |
| H4 | C16 | H5 | 109.5° | 109.7° |
| H11 | C31 | H12 | 109.5° | 109.5° |
| H11 | C31 | H13 | 109.5° | 109.5° |
| H12 | C31 | H13 | 109.4° | 109.5° |
| H14 | N14 | H15 | 109.5° | 120.0° |
| H16 | C17 | H17 | 109.5° | 109.9° |
| H21 | C29 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C26 | C27 | H20 | 180.0° | 180.0° |
| C26 | C25 | C24 | H19 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 1.0° | 0.4° |
| C26 | C25 | C24 | C15 | 1.4° | 0.1° |
| C26 | C25 | C24 | H9 | 178.6° | 180.0° |
| C25 | C26 | C27 | H10 | 179.0° | 179.7° |
| C27 | C26 | C25 | C24 | 1.5° | 0.1° |
| C26 | C27 | C28 | H10 | 180.0° | 179.3° |
| C26 | C27 | C28 | C15 | 0.6° | 0.6° |
| C26 | C27 | C28 | C29 | 178.9° | 180.0° |
| C27 | C26 | C25 | H19 | 178.5° | 179.9° |
| C25 | C24 | C15 | H9 | 180.0° | 179.9° |
| C25 | C24 | C15 | C28 | 1.0° | 0.4° |
| C25 | C24 | C15 | C11 | 179.6° | 180.0° |
| C24 | C25 | C26 | H20 | 178.6° | 180.0° |
| C27 | C28 | C15 | C24 | 0.5° | 0.6° |
| C27 | C28 | C15 | C29 | 178.2° | 179.4° |
| C27 | C28 | C15 | C11 | 180.0° | 179.7° |
| C27 | C28 | C29 | N30 | 122.5° | 102.0° |
| C28 | C27 | C26 | H20 | 179.0° | 179.7° |
| C27 | C28 | C29 | H21 | 2.1° | 18.0° |
| C27 | C28 | C29 | H22 | 117.1° | 138.0° |
| C24 | C15 | C28 | C11 | 179.4° | 179.6° |
| C24 | C15 | C28 | C29 | 178.8° | 180.0° |
| C24 | C15 | C11 | C12 | 110.9° | 122.8° |
| C24 | C15 | C11 | C7 | 68.1° | 57.3° |
| C15 | C24 | C25 | H19 | 178.6° | 179.9° |
| C28 | C15 | C11 | C12 | 68.6° | 56.9° |
| C15 | C28 | C29 | N30 | 55.8° | 77.4° |
| C28 | C15 | C11 | C7 | 112.5° | 123.1° |
| C28 | C15 | C24 | H9 | 179.0° | 179.8° |
| C15 | C28 | C27 | H10 | 179.4° | 180.0° |
| C15 | C28 | C29 | H21 | 176.2° | 162.6° |
| C15 | C28 | C29 | H22 | 64.7° | 42.6° |
| C29 | C28 | C15 | C11 | 1.8° | 0.3° |
| C28 | C29 | N30 | H21 | 120.4° | 120.1° |
| C28 | C29 | N30 | H22 | 120.4° | 120.0° |
| C28 | C29 | N30 | C31 | 59.7° | 174.9° |
| C29 | C28 | C27 | H10 | 1.1° | 0.6° |
| C28 | C29 | H21 | H22 | 118.7° | 120.0° |
| C28 | C29 | N30 | H23 | 179.5° | 61.1° |
| C15 | C11 | C12 | C7 | 179.0° | 180.0° |
| C15 | C11 | C12 | C9 | 179.9° | 180.0° |
| C15 | C11 | C7 | C1 | 179.3° | 180.0° |
| C15 | C11 | C7 | H1 | 0.7° | 0.0° |
| C15 | C11 | C12 | H3 | 0.1° | 0.1° |
| C11 | C15 | C24 | H9 | 0.4° | 0.1° |
| C11 | C12 | C9 | H3 | 180.0° | 180.0° |
| C11 | C12 | C9 | C6 | 1.4° | 0.3° |
| C12 | C11 | C7 | C1 | 0.3° | 0.0° |
| C12 | C11 | C7 | H1 | 179.7° | 180.0° |
| C11 | C12 | C9 | H2 | 178.6° | 179.7° |
| C9 | C12 | C11 | C7 | 1.2° | 0.0° |
| C12 | C9 | C6 | H2 | 180.0° | 179.5° |
| C12 | C9 | C6 | C1 | 0.9° | 0.5° |
| C12 | C9 | C6 | N10 | 179.2° | 179.9° |
| C29 | N30 | C31 | H23 | 120.8° | 123.9° |
| C29 | N30 | C31 | H11 | 180.0° | 60.0° |
| C29 | N30 | C31 | H12 | 60.0° | 180.0° |
| C29 | N30 | C31 | H13 | 60.0° | 60.0° |
| N30 | C29 | H21 | H22 | 118.7° | 120.0° |
| C11 | C7 | C1 | H1 | 180.0° | 180.0° |
| C11 | C7 | C1 | C6 | 0.2° | 0.2° |
| C11 | C7 | C1 | C5 | 179.4° | 180.0° |
| C7 | C11 | C12 | H3 | 178.8° | 180.0° |
| C9 | C6 | C1 | C7 | 0.1° | 0.5° |
| C9 | C6 | C1 | N10 | 179.9° | 179.6° |
| C9 | C6 | C1 | C5 | 179.1° | 179.8° |
| C9 | C6 | N10 | C13 | 178.9° | 179.5° |
| C6 | C9 | C12 | H3 | 178.6° | 179.8° |
| N30 | C31 | H11 | H12 | 120.0° | 119.9° |
| N30 | C31 | H11 | H13 | 120.0° | 120.0° |
| N30 | C31 | H12 | H13 | 120.0° | 120.0° |
| C31 | N30 | C29 | H21 | 60.7° | 54.8° |
| C31 | N30 | C29 | H22 | 179.8° | 65.1° |
| C7 | C1 | C6 | C5 | 179.2° | 179.8° |
| C7 | C1 | C6 | N10 | 180.0° | 179.9° |
| C7 | C1 | C5 | N8 | 179.7° | 180.0° |
| C7 | C1 | C5 | C2 | 3.8° | 0.0° |
| C1 | C6 | N10 | C13 | 1.0° | 0.1° |
| C6 | C1 | C5 | N8 | 1.1° | 0.2° |
| C6 | C1 | C5 | C2 | 176.9° | 179.7° |
| C6 | C1 | C7 | H1 | 179.8° | 179.7° |
| C1 | C6 | C9 | H2 | 179.1° | 180.0° |
| N10 | C6 | C1 | C5 | 0.8° | 0.2° |
| C6 | N10 | C13 | N8 | 1.6° | 0.4° |
| C6 | N10 | C13 | N14 | 179.4° | 180.0° |
| N10 | C6 | C9 | H2 | 0.8° | 0.5° |
| C1 | C5 | N8 | C2 | 175.8° | 180.0° |
| C1 | C5 | N8 | C13 | 1.6° | 0.1° |
| C1 | C5 | C2 | N3 | 102.0° | 174.5° |
| C1 | C5 | C2 | O4 | 75.0° | 5.5° |
| C5 | C1 | C7 | H1 | 0.6° | 0.0° |
| N10 | C13 | N8 | C5 | 1.9° | 0.4° |
| N10 | C13 | N8 | N14 | 179.0° | 179.6° |
| N10 | C13 | N14 | H14 | 0.0° | 179.7° |
| N10 | C13 | N14 | H15 | 120.0° | 0.3° |
| C22 | C23 | C18 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | H8 | 180.0° | 179.8° |
| C22 | C23 | C18 | C17 | 179.3° | 180.0° |
| C22 | C23 | C18 | C19 | 0.9° | 0.1° |
| C23 | C22 | C21 | C20 | 1.2° | 0.1° |
| C23 | C22 | C21 | H7 | 178.9° | 179.9° |
| C18 | C23 | C22 | C21 | 0.5° | 0.1° |
| C23 | C18 | C17 | C19 | 179.8° | 179.9° |
| C23 | C18 | C17 | N3 | 171.5° | 180.0° |
| C23 | C18 | C19 | C20 | 1.7° | 0.0° |
| C23 | C18 | C19 | C16 | 179.8° | 180.0° |
| C18 | C23 | C22 | H8 | 179.5° | 179.9° |
| C23 | C18 | C17 | H16 | 51.8° | 60.5° |
| C23 | C18 | C17 | H17 | 68.7° | 60.4° |
| C22 | C21 | C20 | H7 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.4° | 0.1° |
| C22 | C21 | C20 | H6 | 179.6° | 179.9° |
| C21 | C22 | C23 | H18 | 179.5° | 179.9° |
| C18 | C17 | N3 | H16 | 119.7° | 119.5° |
| C18 | C17 | N3 | H17 | 119.7° | 119.6° |
| C17 | C18 | C19 | C20 | 178.4° | 180.0° |
| C17 | C18 | C19 | C16 | 0.1° | 0.1° |
| C18 | C17 | N3 | C2 | 165.4° | 180.0° |
| C18 | C17 | N3 | C16 | 13.1° | 0.0° |
| C18 | C17 | H16 | H17 | 120.9° | 120.9° |
| C17 | C18 | C23 | H18 | 0.7° | 0.0° |
| C18 | C19 | C20 | C21 | 1.1° | 0.1° |
| C19 | C18 | C17 | N3 | 8.2° | 0.0° |
| C18 | C19 | C20 | C16 | 178.1° | 179.9° |
| C18 | C19 | C16 | N3 | 8.2° | 0.1° |
| C18 | C19 | C16 | H4 | 111.5° | 119.6° |
| C18 | C19 | C16 | H5 | 127.9° | 119.7° |
| C18 | C19 | C20 | H6 | 178.9° | 180.0° |
| C19 | C18 | C17 | H16 | 127.9° | 119.6° |
| C19 | C18 | C17 | H17 | 111.5° | 119.5° |
| C19 | C18 | C23 | H18 | 179.1° | 180.0° |
| C21 | C20 | C19 | H6 | 180.0° | 180.0° |
| C21 | C20 | C19 | C16 | 179.2° | 180.0° |
| C20 | C21 | C22 | H8 | 178.8° | 180.0° |
| C17 | N3 | C2 | C5 | 1.5° | 0.0° |
| C17 | N3 | C16 | C19 | 13.0° | 0.0° |
| C17 | N3 | C2 | C16 | 178.1° | 180.0° |
| C17 | N3 | C2 | O4 | 178.5° | 180.0° |
| C17 | N3 | C16 | H4 | 106.7° | 119.6° |
| C17 | N3 | C16 | H5 | 132.7° | 119.6° |
| N3 | C17 | H16 | H17 | 120.9° | 120.9° |
| C5 | N8 | C13 | N14 | 179.1° | 180.0° |
| N8 | C5 | C2 | N3 | 73.7° | 5.5° |
| N8 | C5 | C2 | O4 | 109.3° | 174.5° |
| C2 | C5 | N8 | C13 | 177.4° | 180.0° |
| C5 | C2 | N3 | O4 | 177.0° | 180.0° |
| C5 | C2 | N3 | C16 | 176.6° | 180.0° |
| N8 | C13 | N14 | H14 | 179.1° | 0.1° |
| N8 | C13 | N14 | H15 | 59.1° | 180.0° |
| C13 | N14 | H14 | H15 | 120.0° | 180.0° |
| C20 | C19 | C16 | N3 | 173.5° | 180.0° |
| C20 | C19 | C16 | H4 | 66.8° | 60.4° |
| C20 | C19 | C16 | H5 | 53.8° | 60.4° |
| C19 | C20 | C21 | H7 | 179.7° | 179.9° |
| C19 | C16 | N3 | C2 | 165.5° | 179.9° |
| C19 | C16 | N3 | H4 | 119.7° | 119.7° |
| C19 | C16 | N3 | H5 | 119.7° | 119.6° |
| C19 | C16 | H4 | H5 | 120.9° | 120.8° |
| C16 | C19 | C20 | H6 | 0.8° | 0.0° |
| C2 | N3 | C16 | H4 | 74.8° | 60.4° |
| C2 | N3 | C16 | H5 | 45.8° | 60.4° |
| C2 | N3 | C17 | H16 | 45.7° | 60.5° |
| C2 | N3 | C17 | H17 | 74.9° | 60.4° |
| C16 | N3 | C2 | O4 | 0.4° | 0.0° |
| N3 | C16 | H4 | H5 | 120.9° | 120.8° |
| C16 | N3 | C17 | H16 | 132.8° | 119.5° |
| C16 | N3 | C17 | H17 | 106.7° | 119.6° |
| H2 | C9 | C12 | H3 | 1.4° | 0.3° |
| H6 | C20 | C21 | H7 | 0.3° | 0.0° |
| H7 | C21 | C22 | H8 | 1.1° | 0.1° |
| H8 | C22 | C23 | H18 | 0.5° | 0.1° |
| H9 | C24 | C25 | H19 | 1.4° | 0.0° |
| H10 | C27 | C26 | H20 | 1.0° | 0.4° |
| H11 | C31 | H12 | H13 | 120.0° | 120.1° |
| H11 | C31 | N30 | H23 | 59.2° | 63.9° |
| H12 | C31 | N30 | H23 | 179.3° | 56.1° |
| H13 | C31 | N30 | H23 | 60.8° | 176.1° |
| H19 | C25 | C26 | H20 | 1.4° | 0.0° |
| H21 | C29 | N30 | H23 | 60.1° | 178.8° |
| H22 | C29 | N30 | H23 | 59.1° | 58.9° |
