B4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | doub | 1.37Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C21 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C15 | doub | 1.30Å | 1.32Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N | sing | 1.47Å | 1.47Å | |
| N | C12 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C22 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| C | H26 | sing | 1.09Å | 1.10Å | |
| C | H27 | sing | 1.09Å | 1.10Å | |
| N | H28 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 117.4° | 109.5° |
| C | C1 | H1 | 107.5° | 109.5° |
| C | C1 | H2 | 107.4° | 109.4° |
| C1 | C | H25 | 109.5° | 109.4° |
| C1 | C | H26 | 109.5° | 109.4° |
| C1 | C | H27 | 109.5° | 109.5° |
| C19 | C20 | C21 | 118.9° | 119.9° |
| C20 | C19 | C18 | 120.8° | 120.7° |
| C20 | C19 | H19 | 119.6° | 119.6° |
| C19 | C20 | H20 | 120.6° | 120.1° |
| C20 | C21 | N2 | 130.7° | 133.6° |
| C20 | C21 | C16 | 119.7° | 119.5° |
| C21 | C20 | H20 | 120.5° | 120.0° |
| C21 | N2 | C15 | 105.0° | 109.7° |
| N2 | C21 | C16 | 109.6° | 106.9° |
| N2 | C15 | C14 | 124.2° | 125.0° |
| N2 | C15 | N1 | 112.9° | 110.1° |
| C19 | C18 | C17 | 120.7° | 120.4° |
| C19 | C18 | H18 | 119.7° | 119.7° |
| C18 | C19 | H19 | 119.6° | 119.7° |
| C21 | C16 | N1 | 105.4° | 106.1° |
| C21 | C16 | C17 | 121.7° | 119.8° |
| C15 | C14 | C13 | 113.7° | 109.5° |
| C14 | C15 | N1 | 122.7° | 124.9° |
| C15 | C14 | H15 | 108.4° | 109.5° |
| C15 | C14 | H16 | 108.4° | 109.4° |
| C14 | C13 | N | 105.9° | 109.5° |
| C14 | C13 | H13 | 110.3° | 109.4° |
| C14 | C13 | H14 | 110.3° | 109.4° |
| C13 | C14 | H15 | 108.4° | 109.5° |
| C13 | C14 | H16 | 108.4° | 109.5° |
| C15 | N1 | C16 | 107.1° | 107.3° |
| C15 | N1 | H3 | 126.4° | 126.4° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | C7 | 120.8° | 120.1° |
| C2 | C1 | H1 | 107.4° | 109.5° |
| C2 | C1 | H2 | 107.5° | 109.4° |
| C18 | C17 | C16 | 118.1° | 119.7° |
| C18 | C17 | H17 | 120.9° | 120.1° |
| C17 | C18 | H18 | 119.6° | 119.8° |
| N1 | C16 | C17 | 132.8° | 134.1° |
| C16 | N1 | H3 | 126.4° | 126.4° |
| C16 | C17 | H17 | 121.0° | 120.2° |
| C13 | N | C12 | 113.3° | 111.0° |
| N | C13 | H13 | 110.4° | 109.5° |
| N | C13 | H14 | 110.4° | 109.5° |
| C13 | N | H28 | 108.5° | 111.0° |
| N | C12 | C11 | 113.3° | 109.5° |
| N | C12 | H11 | 108.5° | 109.5° |
| N | C12 | H12 | 108.5° | 109.4° |
| C12 | N | H28 | 108.5° | 111.0° |
| C3 | C2 | C7 | 119.2° | 119.9° |
| C2 | C3 | C4 | 120.9° | 120.1° |
| C2 | C3 | H5 | 119.6° | 119.9° |
| C2 | C7 | C8 | 123.0° | 120.1° |
| C2 | C7 | C6 | 119.1° | 119.8° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C4 | C3 | H5 | 119.6° | 120.0° |
| C3 | C4 | H6 | 120.0° | 119.9° |
| C12 | C11 | C22 | 120.8° | 119.9° |
| C12 | C11 | C10 | 121.1° | 119.9° |
| C11 | C12 | H11 | 108.5° | 109.5° |
| C11 | C12 | H12 | 108.5° | 109.5° |
| C11 | C22 | C23 | 122.3° | 120.1° |
| C22 | C11 | C10 | 118.1° | 120.2° |
| C11 | C22 | H21 | 118.8° | 120.0° |
| C22 | C23 | C24 | 118.7° | 120.1° |
| C22 | C23 | C8 | 118.8° | 119.9° |
| C23 | C22 | H21 | 118.8° | 119.9° |
| C11 | C10 | C9 | 121.1° | 120.1° |
| C11 | C10 | H10 | 119.5° | 119.9° |
| C24 | C23 | C8 | 122.5° | 120.1° |
| C23 | C24 | H22 | 109.5° | 109.5° |
| C23 | C24 | H23 | 109.5° | 109.4° |
| C23 | C24 | H24 | 109.5° | 109.5° |
| C23 | C8 | C9 | 119.0° | 119.8° |
| C23 | C8 | C7 | 122.4° | 120.1° |
| C10 | C9 | C8 | 120.6° | 119.9° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C9 | C10 | H10 | 119.4° | 120.0° |
| C9 | C8 | C7 | 118.6° | 120.1° |
| C8 | C9 | H9 | 119.7° | 120.1° |
| C8 | C7 | C6 | 117.8° | 120.1° |
| C7 | C6 | C5 | 120.7° | 119.9° |
| C7 | C6 | H8 | 119.7° | 120.1° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 120.0° | 119.9° |
| C6 | C5 | H7 | 119.9° | 120.0° |
| C5 | C6 | H8 | 119.6° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H22 | C24 | H23 | 109.5° | 109.5° |
| H22 | C24 | H24 | 109.4° | 109.5° |
| H23 | C24 | H24 | 109.5° | 109.5° |
| H25 | C | H26 | 109.4° | 109.4° |
| H25 | C | H27 | 109.5° | 109.5° |
| H26 | C | H27 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H1 | 121.2° | 120.1° |
| C | C1 | C2 | H2 | 121.1° | 119.9° |
| C | C1 | C2 | C3 | 47.5° | 94.0° |
| C | C1 | C2 | C7 | 132.3° | 85.8° |
| C | C1 | H1 | H2 | 116.4° | 120.0° |
| C1 | C | H25 | H26 | 120.0° | 119.9° |
| C1 | C | H25 | H27 | 120.0° | 120.1° |
| C1 | C | H26 | H27 | 120.0° | 120.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | N2 | 177.2° | 179.8° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 0.2° | 0.1° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H18 | 179.9° | 179.9° |
| C20 | C21 | N2 | C16 | 177.6° | 179.7° |
| C20 | C21 | N2 | C15 | 176.7° | 179.8° |
| C21 | C20 | C19 | C18 | 0.2° | 0.1° |
| C20 | C21 | C16 | N1 | 177.7° | 180.0° |
| C20 | C21 | C16 | C17 | 0.2° | 0.1° |
| C21 | C20 | C19 | H19 | 179.8° | 179.9° |
| C21 | N2 | C15 | C14 | 173.8° | 179.9° |
| C21 | N2 | C15 | N1 | 1.3° | 0.1° |
| N2 | C21 | C16 | N1 | 0.2° | 0.2° |
| N2 | C21 | C16 | C17 | 178.1° | 179.9° |
| N2 | C21 | C20 | H20 | 2.8° | 0.3° |
| C15 | N2 | C21 | C16 | 0.9° | 0.1° |
| N2 | C15 | C14 | N1 | 174.6° | 180.0° |
| N2 | C15 | C14 | C13 | 154.1° | 55.0° |
| N2 | C15 | N1 | C16 | 1.2° | 0.2° |
| N2 | C15 | N1 | H3 | 178.8° | 180.0° |
| N2 | C15 | C14 | H15 | 33.4° | 175.0° |
| N2 | C15 | C14 | H16 | 85.3° | 65.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C19 | C18 | C17 | H17 | 179.6° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C21 | C16 | N1 | C15 | 0.5° | 0.2° |
| C21 | C16 | C17 | C18 | 0.5° | 0.0° |
| C21 | C16 | N1 | C17 | 177.5° | 179.9° |
| C21 | C16 | N1 | H3 | 179.4° | 180.0° |
| C21 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C21 | C20 | H20 | 179.8° | 180.0° |
| C15 | C14 | C13 | H15 | 120.6° | 120.1° |
| C15 | C14 | C13 | H16 | 120.6° | 119.9° |
| C14 | C15 | N1 | C16 | 173.9° | 179.8° |
| C15 | C14 | C13 | N | 160.3° | 180.0° |
| C14 | C15 | N1 | H3 | 6.1° | 0.0° |
| C15 | C14 | C13 | H13 | 80.2° | 60.0° |
| C15 | C14 | C13 | H14 | 40.8° | 59.9° |
| C15 | C14 | H15 | H16 | 118.1° | 119.9° |
| C13 | C14 | C15 | N1 | 31.4° | 125.0° |
| C14 | C13 | N | H13 | 119.5° | 120.0° |
| C14 | C13 | N | H14 | 119.4° | 120.0° |
| C14 | C13 | N | C12 | 175.3° | 180.0° |
| C14 | C13 | H13 | H14 | 121.6° | 119.9° |
| C13 | C14 | H15 | H16 | 118.1° | 120.0° |
| C14 | C13 | N | H28 | 64.1° | 56.0° |
| C15 | N1 | C16 | H3 | 180.0° | 179.8° |
| C15 | N1 | C16 | C17 | 177.0° | 179.8° |
| N1 | C15 | C14 | H15 | 152.0° | 4.9° |
| N1 | C15 | C14 | H16 | 89.2° | 115.0° |
| C1 | C2 | C3 | C7 | 179.8° | 179.8° |
| C1 | C2 | C3 | C4 | 178.4° | 180.0° |
| C1 | C2 | C7 | C8 | 4.8° | 0.1° |
| C1 | C2 | C7 | C6 | 178.0° | 179.7° |
| C2 | C1 | H1 | H2 | 116.4° | 120.0° |
| C1 | C2 | C3 | H5 | 1.6° | 0.0° |
| C2 | C1 | C | H25 | 180.0° | 60.1° |
| C2 | C1 | C | H26 | 60.0° | 180.0° |
| C2 | C1 | C | H27 | 60.0° | 59.9° |
| C18 | C17 | C16 | N1 | 176.7° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| N1 | C16 | C17 | H17 | 3.3° | 0.1° |
| C17 | C16 | N1 | H3 | 3.0° | 0.0° |
| C16 | C17 | C18 | H18 | 179.6° | 179.9° |
| C13 | N | C12 | H28 | 120.5° | 124.0° |
| C13 | N | C12 | C11 | 176.5° | 180.0° |
| C13 | N | C12 | H11 | 62.9° | 60.0° |
| C13 | N | C12 | H12 | 56.0° | 59.9° |
| N | C13 | H13 | H14 | 121.7° | 120.1° |
| N | C13 | C14 | H15 | 39.7° | 60.0° |
| N | C13 | C14 | H16 | 79.1° | 60.0° |
| N | C12 | C11 | H11 | 120.6° | 120.1° |
| N | C12 | C11 | H12 | 120.6° | 120.0° |
| N | C12 | C11 | C22 | 132.1° | 90.0° |
| N | C12 | C11 | C10 | 49.9° | 90.0° |
| N | C12 | H11 | H12 | 118.2° | 119.9° |
| C12 | N | C13 | H13 | 55.8° | 60.0° |
| C12 | N | C13 | H14 | 65.3° | 60.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C3 | C2 | C7 | C8 | 175.4° | 179.7° |
| C3 | C2 | C7 | C6 | 1.8° | 0.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 168.7° | 26.1° |
| C3 | C2 | C1 | H2 | 73.6° | 146.1° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 1.4° | 0.3° |
| C2 | C7 | C8 | C23 | 85.6° | 68.7° |
| C2 | C7 | C8 | C9 | 94.7° | 111.1° |
| C2 | C7 | C8 | C6 | 177.2° | 179.8° |
| C2 | C7 | C6 | C5 | 0.9° | 0.5° |
| C7 | C2 | C1 | H1 | 11.1° | 154.2° |
| C7 | C2 | C1 | H2 | 106.6° | 34.1° |
| C7 | C2 | C3 | H5 | 178.7° | 179.8° |
| C2 | C7 | C6 | H8 | 179.1° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | H7 | 179.2° | 180.0° |
| C12 | C11 | C22 | C10 | 178.1° | 180.0° |
| C12 | C11 | C22 | C23 | 177.3° | 179.8° |
| C12 | C11 | C10 | C9 | 177.5° | 180.0° |
| C12 | C11 | C10 | H10 | 2.5° | 0.0° |
| C11 | C12 | H11 | H12 | 118.3° | 120.0° |
| C12 | C11 | C22 | H21 | 2.7° | 0.1° |
| C11 | C12 | N | H28 | 56.0° | 56.0° |
| C11 | C22 | C23 | H21 | 180.0° | 179.8° |
| C11 | C22 | C23 | C24 | 179.7° | 180.0° |
| C11 | C22 | C23 | C8 | 0.4° | 0.5° |
| C22 | C11 | C10 | C9 | 0.6° | 0.0° |
| C22 | C11 | C10 | H10 | 179.4° | 180.0° |
| C22 | C11 | C12 | H11 | 11.5° | 30.1° |
| C22 | C11 | C12 | H12 | 107.3° | 150.0° |
| C23 | C22 | C11 | C10 | 0.7° | 0.2° |
| C22 | C23 | C24 | C8 | 179.9° | 179.6° |
| C22 | C23 | C8 | C9 | 0.2° | 0.5° |
| C22 | C23 | C8 | C7 | 179.5° | 179.7° |
| C22 | C23 | C24 | H22 | 90.0° | 84.5° |
| C22 | C23 | C24 | H23 | 149.9° | 155.5° |
| C22 | C23 | C24 | H24 | 30.0° | 35.5° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 170.5° | 149.9° |
| C10 | C11 | C12 | H12 | 70.7° | 30.0° |
| C10 | C11 | C22 | H21 | 179.2° | 179.9° |
| C24 | C23 | C8 | C9 | 179.7° | 180.0° |
| C24 | C23 | C8 | C7 | 0.6° | 0.2° |
| C24 | C23 | C22 | H21 | 0.3° | 0.1° |
| C23 | C24 | H22 | H23 | 120.0° | 120.0° |
| C23 | C24 | H22 | H24 | 120.0° | 120.0° |
| C23 | C24 | H23 | H24 | 120.0° | 120.0° |
| C23 | C8 | C9 | C10 | 0.4° | 0.2° |
| C23 | C8 | C9 | C7 | 179.8° | 179.8° |
| C23 | C8 | C7 | C6 | 97.2° | 111.1° |
| C23 | C8 | C9 | H9 | 179.6° | 179.7° |
| C8 | C23 | C22 | H21 | 179.6° | 179.7° |
| C8 | C23 | C24 | H22 | 90.1° | 96.0° |
| C8 | C23 | C24 | H23 | 30.0° | 24.1° |
| C8 | C23 | C24 | H24 | 149.9° | 144.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 179.4° | 180.0° |
| C9 | C8 | C7 | C6 | 82.5° | 69.1° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 176.4° | 179.7° |
| C8 | C7 | C6 | H8 | 3.6° | 0.0° |
| C7 | C8 | C9 | H9 | 0.6° | 0.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.3° |
| C7 | C6 | C5 | H8 | 180.0° | 179.7° |
| C7 | C6 | C5 | H7 | 179.6° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H8 | 179.6° | 180.0° |
| C6 | C5 | C4 | H6 | 179.2° | 179.9° |
| H1 | C1 | C | H25 | 58.8° | 59.9° |
| H1 | C1 | C | H26 | 61.2° | 60.0° |
| H1 | C1 | C | H27 | 178.9° | 180.0° |
| H2 | C1 | C | H25 | 58.9° | 180.0° |
| H2 | C1 | C | H26 | 178.9° | 60.1° |
| H2 | C1 | C | H27 | 61.2° | 60.0° |
| H5 | C3 | C4 | H6 | 0.0° | 0.0° |
| H6 | C4 | C5 | H7 | 0.9° | 0.0° |
| H7 | C5 | C6 | H8 | 0.4° | 0.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| H11 | C12 | N | H28 | 176.6° | 64.1° |
| H12 | C12 | N | H28 | 64.6° | 176.1° |
| H13 | C13 | C14 | H15 | 159.2° | 60.1° |
| H13 | C13 | C14 | H16 | 40.4° | 179.9° |
| H13 | C13 | N | H28 | 176.4° | 176.0° |
| H14 | C13 | C14 | H15 | 79.8° | 180.0° |
| H14 | C13 | C14 | H16 | 161.5° | 60.0° |
| H14 | C13 | N | H28 | 55.3° | 64.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| H22 | C24 | H23 | H24 | 120.0° | 120.0° |
| H25 | C | H26 | H27 | 120.0° | 120.0° |
