BQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N8 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| N8 | C18 | sing | 1.47Å | 1.47Å | |
| N8 | C6 | sing | 1.35Å | 1.35Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C17 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| O7 | C6 | doub | 1.21Å | 1.21Å | |
| C6 | O5 | sing | 1.35Å | 1.34Å | |
| C16 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.37Å | |
| C2 | O5 | sing | 1.45Å | 1.49Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å | |
| N15 | H17 | sing | 0.97Å | 1.00Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C9 | C10 | 109.0° | 107.9° |
| C9 | N8 | C18 | 111.3° | 117.3° |
| C9 | N8 | C6 | 121.2° | 121.3° |
| N8 | C9 | H10 | 109.6° | 109.8° |
| N8 | C9 | H11 | 109.6° | 109.8° |
| C9 | C10 | C11 | 110.4° | 110.9° |
| C10 | C9 | H10 | 109.6° | 109.7° |
| C10 | C9 | H11 | 109.6° | 109.8° |
| C9 | C10 | H12 | 109.2° | 109.2° |
| C9 | C10 | H13 | 109.2° | 109.2° |
| C3 | C2 | O5 | 109.1° | 109.5° |
| C3 | C2 | C4 | 111.4° | 109.4° |
| C3 | C2 | C1 | 111.7° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C18 | N8 | C6 | 127.5° | 121.4° |
| N8 | C18 | C17 | 112.1° | 109.7° |
| N8 | C18 | H19 | 108.8° | 109.4° |
| N8 | C18 | H20 | 108.8° | 109.4° |
| N8 | C6 | O7 | 123.6° | 120.0° |
| N8 | C6 | O5 | 111.1° | 120.0° |
| C18 | C17 | C11 | 121.2° | 122.3° |
| C18 | C17 | C16 | 119.9° | 117.8° |
| C17 | C18 | H19 | 108.8° | 109.3° |
| C17 | C18 | H20 | 108.8° | 109.6° |
| C10 | C11 | C17 | 120.8° | 122.9° |
| C10 | C11 | C12 | 120.2° | 117.6° |
| C11 | C10 | H12 | 109.3° | 109.3° |
| C11 | C10 | H13 | 109.2° | 109.2° |
| C11 | C17 | C16 | 118.9° | 119.9° |
| C17 | C11 | C12 | 119.0° | 119.6° |
| C17 | C16 | C14 | 121.9° | 120.5° |
| C17 | C16 | H18 | 119.1° | 119.8° |
| C11 | C12 | C13 | 121.4° | 120.7° |
| C11 | C12 | H14 | 119.3° | 119.6° |
| O7 | C6 | O5 | 125.4° | 120.0° |
| C6 | O5 | C2 | 121.5° | 117.0° |
| C16 | C14 | C13 | 118.4° | 119.6° |
| C16 | C14 | N15 | 120.8° | 120.2° |
| C14 | C16 | H18 | 119.1° | 119.7° |
| C12 | C13 | C14 | 120.3° | 119.7° |
| C13 | C12 | H14 | 119.3° | 119.7° |
| C12 | C13 | H15 | 119.8° | 120.1° |
| C13 | C14 | N15 | 120.7° | 120.2° |
| C14 | C13 | H15 | 119.9° | 120.2° |
| C14 | N15 | H16 | 109.5° | 120.0° |
| C14 | N15 | H17 | 109.5° | 120.0° |
| O5 | C2 | C4 | 103.6° | 109.5° |
| O5 | C2 | C1 | 109.3° | 109.5° |
| C4 | C2 | C1 | 111.4° | 109.5° |
| C2 | C4 | H1 | 109.5° | 109.5° |
| C2 | C4 | H2 | 109.5° | 109.5° |
| C2 | C4 | H3 | 109.4° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.4° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H1 | C4 | H3 | 109.4° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.4° | 109.5° |
| H7 | C3 | H9 | 109.5° | 109.4° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.8° |
| H12 | C10 | H13 | 109.5° | 109.1° |
| H16 | N15 | H17 | 109.5° | 120.0° |
| H19 | C18 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C9 | C10 | H10 | 119.9° | 119.6° |
| N8 | C9 | C10 | H11 | 120.0° | 119.6° |
| C9 | N8 | C18 | C6 | 179.7° | 179.7° |
| C9 | N8 | C18 | C17 | 46.1° | 44.3° |
| N8 | C9 | C10 | C11 | 53.4° | 47.5° |
| C9 | N8 | C6 | O7 | 1.2° | 0.3° |
| C9 | N8 | C6 | O5 | 179.4° | 179.7° |
| N8 | C9 | H10 | H11 | 120.2° | 120.8° |
| N8 | C9 | C10 | H12 | 173.6° | 167.9° |
| N8 | C9 | C10 | H13 | 66.7° | 72.8° |
| C9 | N8 | C18 | H19 | 166.5° | 164.2° |
| C9 | N8 | C18 | H20 | 74.3° | 76.0° |
| C10 | C9 | N8 | C18 | 69.6° | 64.2° |
| C10 | C9 | N8 | C6 | 110.2° | 115.5° |
| C9 | C10 | C11 | H12 | 120.1° | 120.4° |
| C9 | C10 | C11 | H13 | 120.1° | 120.3° |
| C9 | C10 | C11 | C17 | 19.0° | 20.1° |
| C9 | C10 | C11 | C12 | 159.7° | 159.9° |
| C10 | C9 | H10 | H11 | 120.2° | 120.7° |
| C9 | C10 | H12 | H13 | 119.6° | 119.3° |
| C3 | C2 | O5 | C6 | 56.0° | 180.0° |
| C3 | C2 | O5 | C4 | 118.8° | 120.0° |
| C3 | C2 | O5 | C1 | 122.4° | 120.0° |
| C3 | C2 | C4 | C1 | 125.5° | 120.0° |
| C3 | C2 | C4 | H1 | 180.0° | 60.0° |
| C3 | C2 | C4 | H2 | 60.0° | 60.0° |
| C3 | C2 | C4 | H3 | 60.0° | 179.9° |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | H5 | 60.0° | 60.0° |
| C3 | C2 | C1 | H6 | 60.0° | 60.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C2 | C3 | H7 | H9 | 120.0° | 120.0° |
| C2 | C3 | H8 | H9 | 120.0° | 120.0° |
| N8 | C18 | C17 | H19 | 120.4° | 120.0° |
| N8 | C18 | C17 | H20 | 120.4° | 120.2° |
| N8 | C18 | C17 | C11 | 10.7° | 11.4° |
| N8 | C18 | C17 | C16 | 169.1° | 169.2° |
| C18 | N8 | C6 | O7 | 178.5° | 180.0° |
| C18 | N8 | C6 | O5 | 0.9° | 0.0° |
| C18 | N8 | C9 | H10 | 50.4° | 55.3° |
| C18 | N8 | C9 | H11 | 170.5° | 176.2° |
| N8 | C18 | H19 | H20 | 118.8° | 119.8° |
| C6 | N8 | C18 | C17 | 133.6° | 135.3° |
| N8 | C6 | O7 | O5 | 179.3° | 179.9° |
| N8 | C6 | O5 | C2 | 144.3° | 180.0° |
| C6 | N8 | C9 | H10 | 129.9° | 125.0° |
| C6 | N8 | C9 | H11 | 9.8° | 4.1° |
| C6 | N8 | C18 | H19 | 13.2° | 15.5° |
| C6 | N8 | C18 | H20 | 106.0° | 104.3° |
| C18 | C17 | C11 | C10 | 2.3° | 1.3° |
| C18 | C17 | C11 | C16 | 179.7° | 179.4° |
| C18 | C17 | C11 | C12 | 178.9° | 178.7° |
| C18 | C17 | C16 | C14 | 179.2° | 178.9° |
| C18 | C17 | C16 | H18 | 0.8° | 1.1° |
| C17 | C18 | H19 | H20 | 118.8° | 120.0° |
| C10 | C11 | C17 | C12 | 178.8° | 180.0° |
| C10 | C11 | C17 | C16 | 177.9° | 179.3° |
| C10 | C11 | C12 | C13 | 178.5° | 179.6° |
| C11 | C10 | C9 | H10 | 66.5° | 72.1° |
| C11 | C10 | C9 | H11 | 173.4° | 167.1° |
| C11 | C10 | H12 | H13 | 119.6° | 119.3° |
| C10 | C11 | C12 | H14 | 1.5° | 0.5° |
| C11 | C17 | C16 | C14 | 0.5° | 0.6° |
| C17 | C11 | C12 | C13 | 0.3° | 0.3° |
| C17 | C11 | C10 | H12 | 139.1° | 140.5° |
| C17 | C11 | C10 | H13 | 101.1° | 100.2° |
| C17 | C11 | C12 | H14 | 179.7° | 179.6° |
| C11 | C17 | C16 | H18 | 179.5° | 179.5° |
| C11 | C17 | C18 | H19 | 131.1° | 131.4° |
| C11 | C17 | C18 | H20 | 109.7° | 108.7° |
| C16 | C17 | C11 | C12 | 0.8° | 0.7° |
| C17 | C16 | C14 | H18 | 180.0° | 180.0° |
| C17 | C16 | C14 | C13 | 0.3° | 0.1° |
| C17 | C16 | C14 | N15 | 178.8° | 180.0° |
| C16 | C17 | C18 | H19 | 48.7° | 49.2° |
| C16 | C17 | C18 | H20 | 70.5° | 70.7° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.1° |
| C12 | C11 | C10 | H12 | 39.6° | 39.5° |
| C12 | C11 | C10 | H13 | 80.1° | 79.8° |
| C11 | C12 | C13 | H15 | 179.5° | 179.9° |
| O7 | C6 | O5 | C2 | 36.4° | 0.1° |
| C6 | O5 | C2 | C4 | 174.7° | 60.0° |
| C6 | O5 | C2 | C1 | 66.5° | 60.1° |
| C16 | C14 | C13 | C12 | 0.9° | 0.3° |
| C16 | C14 | C13 | N15 | 179.1° | 179.9° |
| C16 | C14 | C13 | H15 | 179.2° | 179.8° |
| C16 | C14 | N15 | H16 | 180.0° | 180.0° |
| C16 | C14 | N15 | H17 | 60.0° | 0.1° |
| C12 | C13 | C14 | H15 | 180.0° | 179.9° |
| C12 | C13 | C14 | N15 | 178.2° | 179.7° |
| C14 | C13 | C12 | H14 | 179.4° | 180.0° |
| C13 | C14 | N15 | H16 | 0.9° | 0.1° |
| C13 | C14 | N15 | H17 | 121.0° | 180.0° |
| C13 | C14 | C16 | H18 | 179.7° | 180.0° |
| N15 | C14 | C13 | H15 | 1.8° | 0.3° |
| C14 | N15 | H16 | H17 | 120.0° | 179.9° |
| N15 | C14 | C16 | H18 | 1.2° | 0.0° |
| O5 | C2 | C4 | C1 | 117.4° | 120.0° |
| O5 | C2 | C4 | H1 | 62.8° | 60.0° |
| O5 | C2 | C4 | H2 | 177.2° | 180.0° |
| O5 | C2 | C4 | H3 | 57.1° | 60.1° |
| O5 | C2 | C1 | H4 | 59.1° | 60.0° |
| O5 | C2 | C1 | H5 | 60.9° | 180.0° |
| O5 | C2 | C1 | H6 | 179.1° | 60.0° |
| O5 | C2 | C3 | H7 | 180.0° | 59.9° |
| O5 | C2 | C3 | H8 | 60.0° | 180.0° |
| O5 | C2 | C3 | H9 | 60.0° | 60.0° |
| C2 | C4 | H1 | H2 | 120.0° | 120.0° |
| C2 | C4 | H1 | H3 | 120.0° | 120.0° |
| C2 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C2 | C1 | H4 | 54.7° | 60.0° |
| C4 | C2 | C1 | H5 | 174.7° | 60.0° |
| C4 | C2 | C1 | H6 | 65.3° | 180.0° |
| C4 | C2 | C3 | H7 | 66.3° | 179.9° |
| C4 | C2 | C3 | H8 | 173.7° | 60.0° |
| C4 | C2 | C3 | H9 | 53.7° | 60.0° |
| C1 | C2 | C4 | H1 | 54.5° | 180.0° |
| C1 | C2 | C4 | H2 | 65.4° | 59.9° |
| C1 | C2 | C4 | H3 | 174.5° | 60.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | C3 | H7 | 59.0° | 60.1° |
| C1 | C2 | C3 | H8 | 61.0° | 60.0° |
| C1 | C2 | C3 | H9 | 179.0° | 180.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C1 | H5 | H6 | 119.9° | 119.9° |
| H7 | C3 | H8 | H9 | 120.0° | 120.0° |
| H10 | C9 | C10 | H12 | 53.6° | 48.4° |
| H10 | C9 | C10 | H13 | 173.4° | 167.6° |
| H11 | C9 | C10 | H12 | 66.5° | 72.4° |
| H11 | C9 | C10 | H13 | 53.2° | 46.8° |
| H14 | C12 | C13 | H15 | 0.6° | 0.0° |
