BQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.44Å | Aromatic |
| C21 | C1 | sing | 1.48Å | 1.48Å | |
| C1 | N2 | doub | 1.32Å | 1.32Å | |
| C1 | N3 | sing | 1.36Å | 1.40Å | |
| N2 | C7 | sing | 1.34Å | 1.41Å | |
| N3 | C3 | sing | 1.37Å | 1.38Å | |
| C7 | O1 | doub | 1.22Å | 1.25Å | |
| C7 | C2 | sing | 1.42Å | 1.47Å | |
| C3 | C2 | doub | 1.34Å | 1.36Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C2 | C6 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C9 | sing | 1.35Å | 1.37Å | |
| C17 | C16 | sing | 1.52Å | 1.52Å | |
| C17 | S1 | sing | 1.83Å | 1.84Å | |
| C14 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | O2 | doub | 1.22Å | 1.26Å | |
| C9 | C13 | sing | 1.47Å | 1.50Å | |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| O4 | S1 | doub | 1.42Å | 1.47Å | |
| S1 | O3 | doub | 1.42Å | 1.49Å | |
| S1 | N4 | sing | 1.66Å | 1.69Å | |
| C15 | N4 | sing | 1.40Å | 1.37Å | |
| C15 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.41Å | Aromatic |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C18 | C19 | 122.9° | 120.3° |
| C18 | C23 | C22 | 121.2° | 120.1° |
| C18 | C23 | H17 | 119.4° | 119.9° |
| C23 | C18 | H18 | 118.5° | 119.9° |
| C18 | C19 | C20 | 115.8° | 120.2° |
| C18 | C19 | H15 | 122.1° | 119.9° |
| C19 | C18 | H18 | 118.6° | 119.8° |
| C23 | C22 | C21 | 115.9° | 119.9° |
| C23 | C22 | H16 | 122.0° | 120.0° |
| C22 | C23 | H17 | 119.4° | 119.9° |
| C19 | C20 | C21 | 121.6° | 119.8° |
| C19 | C20 | H14 | 119.2° | 120.1° |
| C20 | C19 | H15 | 122.1° | 119.9° |
| C22 | C21 | C20 | 122.5° | 119.7° |
| C22 | C21 | C1 | 123.8° | 120.1° |
| C21 | C22 | H16 | 122.0° | 120.1° |
| C20 | C21 | C1 | 113.6° | 120.2° |
| C21 | C20 | H14 | 119.2° | 120.1° |
| C21 | C1 | N2 | 119.1° | 119.5° |
| C21 | C1 | N3 | 115.3° | 119.5° |
| N2 | C1 | N3 | 125.5° | 121.0° |
| C1 | N2 | C7 | 120.1° | 120.4° |
| C1 | N3 | C3 | 116.4° | 120.6° |
| C1 | N3 | H13 | 121.8° | 119.5° |
| N2 | C7 | O1 | 124.4° | 120.1° |
| N2 | C7 | C2 | 115.6° | 119.9° |
| N3 | C3 | C2 | 121.1° | 119.4° |
| N3 | C3 | C4 | 116.3° | 117.4° |
| C3 | N3 | H13 | 121.8° | 119.9° |
| O1 | C7 | C2 | 120.0° | 120.0° |
| C7 | C2 | C3 | 121.2° | 118.8° |
| C7 | C2 | C6 | 115.5° | 118.2° |
| C2 | C3 | C4 | 122.6° | 123.3° |
| C3 | C2 | C6 | 123.3° | 123.0° |
| C3 | C4 | C5 | 110.7° | 110.9° |
| C3 | C4 | H9 | 109.2° | 109.2° |
| C3 | C4 | H10 | 109.1° | 109.2° |
| C2 | C6 | N1 | 112.0° | 109.7° |
| C2 | C6 | H11 | 108.9° | 109.4° |
| C2 | C6 | H12 | 108.8° | 109.4° |
| C4 | C5 | N1 | 110.7° | 107.8° |
| C4 | C5 | H7 | 109.2° | 109.8° |
| C4 | C5 | H8 | 109.2° | 109.9° |
| C5 | C4 | H9 | 109.2° | 109.2° |
| C5 | C4 | H10 | 109.2° | 109.2° |
| C6 | N1 | C5 | 116.0° | 117.2° |
| C6 | N1 | C9 | 114.4° | 121.4° |
| N1 | C6 | H11 | 108.8° | 109.4° |
| N1 | C6 | H12 | 108.8° | 109.5° |
| C5 | N1 | C9 | 129.6° | 121.4° |
| N1 | C5 | H7 | 109.1° | 109.8° |
| N1 | C5 | H8 | 109.2° | 109.8° |
| N1 | C9 | O2 | 121.0° | 120.0° |
| N1 | C9 | C13 | 120.0° | 120.0° |
| C16 | C17 | S1 | 104.5° | 102.3° |
| C17 | C16 | C14 | 124.7° | 126.7° |
| C17 | C16 | C15 | 113.8° | 112.6° |
| C16 | C17 | H3 | 110.7° | 110.9° |
| C16 | C17 | H4 | 110.7° | 110.8° |
| C17 | S1 | O4 | 114.1° | 111.6° |
| C17 | S1 | O3 | 106.9° | 111.5° |
| C17 | S1 | N4 | 93.1° | 97.8° |
| S1 | C17 | H3 | 110.7° | 110.9° |
| S1 | C17 | H4 | 110.7° | 110.8° |
| C16 | C14 | C13 | 118.9° | 120.7° |
| C14 | C16 | C15 | 121.5° | 120.7° |
| C16 | C14 | H5 | 120.6° | 119.7° |
| C14 | C13 | C9 | 121.7° | 120.5° |
| C14 | C13 | C12 | 118.2° | 119.1° |
| C13 | C14 | H5 | 120.5° | 119.6° |
| O2 | C9 | C13 | 119.0° | 120.0° |
| C9 | C13 | C12 | 120.0° | 120.4° |
| C16 | C15 | N4 | 113.2° | 118.1° |
| C16 | C15 | C11 | 120.1° | 118.2° |
| C13 | C12 | C11 | 122.5° | 119.9° |
| C13 | C12 | H6 | 118.8° | 120.0° |
| O4 | S1 | O3 | 121.9° | 121.9° |
| O4 | S1 | N4 | 108.1° | 105.4° |
| O3 | S1 | N4 | 108.7° | 105.4° |
| S1 | N4 | C15 | 115.2° | 109.1° |
| S1 | N4 | H1 | 108.0° | 125.4° |
| N4 | C15 | C11 | 126.7° | 123.6° |
| C15 | N4 | H1 | 108.0° | 125.5° |
| C15 | C11 | C12 | 118.8° | 121.4° |
| C15 | C11 | H2 | 120.6° | 119.3° |
| C12 | C11 | H2 | 120.6° | 119.3° |
| C11 | C12 | H6 | 118.8° | 120.0° |
| H3 | C17 | H4 | 109.5° | 110.9° |
| H7 | C5 | H8 | 109.5° | 109.7° |
| H9 | C4 | H10 | 109.5° | 109.2° |
| H11 | C6 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C18 | C19 | H18 | 180.0° | 179.7° |
| C18 | C23 | C22 | H17 | 180.0° | 180.0° |
| C23 | C18 | C19 | C20 | 0.0° | 0.2° |
| C18 | C23 | C22 | C21 | 2.5° | 0.0° |
| C23 | C18 | C19 | H15 | 180.0° | 179.8° |
| C18 | C23 | C22 | H16 | 177.5° | 180.0° |
| C19 | C18 | C23 | C22 | 1.1° | 0.3° |
| C18 | C19 | C20 | H15 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C18 | C19 | C20 | H14 | 179.5° | 179.9° |
| C19 | C18 | C23 | H17 | 178.9° | 179.7° |
| C23 | C22 | C21 | H16 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 3.0° | 0.3° |
| C23 | C22 | C21 | C1 | 179.2° | 180.0° |
| C22 | C23 | C18 | H18 | 178.9° | 180.0° |
| C19 | C20 | C21 | C22 | 2.1° | 0.3° |
| C19 | C20 | C21 | H14 | 180.0° | 179.9° |
| C19 | C20 | C21 | C1 | 178.6° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C22 | C21 | C20 | C1 | 176.5° | 179.7° |
| C22 | C21 | C1 | N2 | 46.7° | 179.8° |
| C22 | C21 | C1 | N3 | 136.6° | 0.3° |
| C22 | C21 | C20 | H14 | 177.9° | 179.8° |
| C21 | C22 | C23 | H17 | 177.5° | 180.0° |
| C20 | C21 | C1 | N2 | 129.8° | 0.1° |
| C20 | C21 | C1 | N3 | 47.0° | 180.0° |
| C21 | C20 | C19 | H15 | 179.5° | 179.9° |
| C20 | C21 | C22 | H16 | 176.9° | 179.7° |
| C21 | C1 | N2 | N3 | 176.4° | 179.9° |
| C21 | C1 | N2 | C7 | 175.6° | 179.8° |
| C21 | C1 | N3 | C3 | 177.8° | 179.7° |
| C21 | C1 | N3 | H13 | 2.2° | 0.4° |
| C1 | C21 | C20 | H14 | 1.3° | 0.1° |
| C1 | C21 | C22 | H16 | 0.8° | 0.0° |
| N2 | C1 | N3 | C3 | 1.2° | 0.2° |
| C1 | N2 | C7 | O1 | 179.9° | 180.0° |
| C1 | N2 | C7 | C2 | 2.0° | 0.0° |
| N2 | C1 | N3 | H13 | 178.8° | 179.7° |
| N3 | C1 | N2 | C7 | 0.8° | 0.3° |
| C1 | N3 | C3 | H13 | 180.0° | 179.9° |
| C1 | N3 | C3 | C2 | 1.9° | 1.0° |
| C1 | N3 | C3 | C4 | 179.3° | 178.1° |
| N2 | C7 | O1 | C2 | 178.0° | 180.0° |
| N2 | C7 | C2 | C3 | 1.4° | 0.8° |
| N2 | C7 | C2 | C6 | 179.2° | 179.2° |
| N3 | C3 | C2 | C7 | 0.6° | 1.3° |
| N3 | C3 | C2 | C4 | 178.8° | 179.1° |
| N3 | C3 | C2 | C6 | 178.8° | 178.7° |
| N3 | C3 | C4 | C5 | 159.2° | 160.2° |
| N3 | C3 | C4 | H9 | 80.6° | 39.9° |
| N3 | C3 | C4 | H10 | 39.0° | 79.4° |
| O1 | C7 | C2 | C3 | 179.6° | 179.2° |
| O1 | C7 | C2 | C6 | 1.0° | 0.8° |
| C7 | C2 | C3 | C6 | 179.4° | 180.0° |
| C7 | C2 | C3 | C4 | 179.4° | 177.8° |
| C7 | C2 | C6 | N1 | 172.5° | 168.3° |
| C7 | C2 | C6 | H11 | 67.1° | 48.3° |
| C7 | C2 | C6 | H12 | 52.1° | 71.6° |
| C2 | C3 | C4 | C5 | 19.7° | 20.8° |
| C3 | C2 | C6 | N1 | 8.1° | 11.7° |
| C2 | C3 | C4 | H9 | 100.5° | 141.1° |
| C2 | C3 | C4 | H10 | 139.9° | 99.6° |
| C3 | C2 | C6 | H11 | 112.3° | 131.7° |
| C3 | C2 | C6 | H12 | 128.5° | 108.4° |
| C2 | C3 | N3 | H13 | 178.1° | 178.9° |
| C4 | C3 | C2 | C6 | 0.0° | 2.2° |
| C3 | C4 | C5 | H9 | 120.2° | 120.3° |
| C3 | C4 | C5 | H10 | 120.2° | 120.4° |
| C3 | C4 | C5 | N1 | 46.6° | 47.1° |
| C3 | C4 | C5 | H7 | 166.8° | 72.5° |
| C3 | C4 | C5 | H8 | 73.6° | 166.7° |
| C3 | C4 | H9 | H10 | 119.4° | 119.3° |
| C4 | C3 | N3 | H13 | 0.7° | 2.0° |
| C2 | C6 | N1 | H11 | 120.4° | 120.0° |
| C2 | C6 | N1 | H12 | 120.4° | 120.0° |
| C2 | C6 | N1 | C5 | 37.9° | 43.5° |
| C2 | C6 | N1 | C9 | 140.4° | 136.2° |
| C2 | C6 | H11 | H12 | 118.8° | 119.8° |
| C4 | C5 | N1 | C6 | 58.9° | 62.9° |
| C4 | C5 | N1 | H7 | 120.2° | 119.6° |
| C4 | C5 | N1 | H8 | 120.2° | 119.7° |
| C4 | C5 | N1 | C9 | 119.2° | 116.9° |
| C4 | C5 | H7 | H8 | 119.4° | 120.9° |
| C5 | C4 | H9 | H10 | 119.4° | 119.4° |
| C6 | N1 | C5 | C9 | 178.0° | 179.8° |
| C6 | N1 | C9 | O2 | 13.6° | 176.6° |
| C6 | N1 | C9 | C13 | 164.0° | 3.5° |
| C6 | N1 | C5 | H7 | 179.1° | 56.8° |
| C6 | N1 | C5 | H8 | 61.3° | 177.5° |
| N1 | C6 | H11 | H12 | 118.8° | 120.0° |
| C5 | N1 | C9 | O2 | 168.3° | 3.6° |
| C5 | N1 | C9 | C13 | 14.1° | 176.3° |
| N1 | C5 | H7 | H8 | 119.4° | 120.7° |
| N1 | C5 | C4 | H9 | 73.6° | 167.4° |
| N1 | C5 | C4 | H10 | 166.8° | 73.2° |
| C5 | N1 | C6 | H11 | 82.5° | 163.6° |
| C5 | N1 | C6 | H12 | 158.3° | 76.5° |
| N1 | C9 | C13 | C14 | 37.4° | 135.7° |
| N1 | C9 | O2 | C13 | 177.6° | 179.9° |
| N1 | C9 | C13 | C12 | 139.0° | 44.2° |
| C9 | N1 | C5 | H7 | 1.0° | 123.5° |
| C9 | N1 | C5 | H8 | 120.6° | 2.8° |
| C9 | N1 | C6 | H11 | 99.2° | 16.2° |
| C9 | N1 | C6 | H12 | 20.0° | 103.7° |
| C16 | C17 | S1 | H3 | 119.2° | 118.3° |
| C16 | C17 | S1 | H4 | 119.2° | 118.1° |
| C17 | C16 | C14 | C15 | 178.9° | 179.9° |
| C17 | C16 | C14 | C13 | 179.7° | 180.0° |
| C16 | C17 | S1 | O4 | 114.8° | 110.0° |
| C16 | C17 | S1 | O3 | 107.3° | 110.0° |
| C16 | C17 | S1 | N4 | 3.4° | 0.0° |
| C17 | C16 | C15 | N4 | 0.4° | 0.0° |
| C17 | C16 | C15 | C11 | 179.5° | 180.0° |
| C16 | C17 | H3 | H4 | 122.3° | 123.5° |
| C17 | C16 | C14 | H5 | 0.4° | 0.1° |
| S1 | C17 | C16 | C14 | 178.3° | 180.0° |
| S1 | C17 | C16 | C15 | 2.7° | 0.0° |
| C17 | S1 | O4 | O3 | 130.9° | 135.2° |
| C17 | S1 | O4 | N4 | 102.0° | 105.1° |
| C17 | S1 | O3 | N4 | 99.4° | 105.1° |
| C17 | S1 | N4 | C15 | 3.6° | 0.0° |
| C17 | S1 | N4 | H1 | 117.3° | 180.0° |
| S1 | C17 | H3 | H4 | 122.3° | 123.6° |
| C16 | C14 | C13 | H5 | 180.0° | 180.0° |
| C16 | C14 | C13 | C9 | 174.5° | 180.0° |
| C16 | C14 | C13 | C12 | 2.0° | 0.0° |
| C14 | C16 | C15 | N4 | 179.5° | 180.0° |
| C14 | C16 | C15 | C11 | 1.4° | 0.0° |
| C14 | C16 | C17 | H3 | 62.5° | 61.7° |
| C14 | C16 | C17 | H4 | 59.1° | 61.8° |
| C14 | C13 | C9 | O2 | 140.1° | 44.2° |
| C14 | C13 | C9 | C12 | 176.5° | 180.0° |
| C13 | C14 | C16 | C15 | 1.4° | 0.0° |
| C14 | C13 | C12 | C11 | 2.9° | 0.1° |
| C14 | C13 | C12 | H6 | 177.2° | 180.0° |
| O2 | C9 | C13 | C12 | 43.4° | 135.8° |
| C9 | C13 | C12 | C11 | 173.7° | 179.9° |
| C9 | C13 | C14 | H5 | 5.5° | 0.0° |
| C9 | C13 | C12 | H6 | 6.2° | 0.0° |
| C16 | C15 | N4 | S1 | 2.5° | 0.0° |
| C16 | C15 | N4 | C11 | 179.1° | 180.0° |
| C16 | C15 | C11 | C12 | 2.1° | 0.1° |
| C16 | C15 | N4 | H1 | 118.4° | 180.0° |
| C16 | C15 | C11 | H2 | 177.9° | 180.0° |
| C15 | C16 | C17 | H3 | 116.5° | 118.2° |
| C15 | C16 | C17 | H4 | 121.9° | 118.2° |
| C15 | C16 | C14 | H5 | 178.6° | 180.0° |
| C13 | C12 | C11 | C15 | 2.9° | 0.1° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | H2 | 177.1° | 180.0° |
| C12 | C13 | C14 | H5 | 177.9° | 179.9° |
| O4 | S1 | O3 | N4 | 126.7° | 119.7° |
| O4 | S1 | N4 | C15 | 120.2° | 115.0° |
| O4 | S1 | N4 | H1 | 0.7° | 65.0° |
| O4 | S1 | C17 | H3 | 4.4° | 131.8° |
| O4 | S1 | C17 | H4 | 126.0° | 8.2° |
| O3 | S1 | N4 | C15 | 105.5° | 114.9° |
| O3 | S1 | N4 | H1 | 133.6° | 65.1° |
| O3 | S1 | C17 | H3 | 133.5° | 8.2° |
| O3 | S1 | C17 | H4 | 11.9° | 131.8° |
| S1 | N4 | C15 | H1 | 120.9° | 180.0° |
| S1 | N4 | C15 | C11 | 176.6° | 180.0° |
| N4 | S1 | C17 | H3 | 115.9° | 118.2° |
| N4 | S1 | C17 | H4 | 122.6° | 118.2° |
| N4 | C15 | C11 | C12 | 178.9° | 180.0° |
| N4 | C15 | C11 | H2 | 1.1° | 0.0° |
| C15 | C11 | C12 | H2 | 180.0° | 179.9° |
| C11 | C15 | N4 | H1 | 62.5° | 0.0° |
| C15 | C11 | C12 | H6 | 177.1° | 179.9° |
| H2 | C11 | C12 | H6 | 2.9° | 0.0° |
| H7 | C5 | C4 | H9 | 46.6° | 47.8° |
| H7 | C5 | C4 | H10 | 73.1° | 167.1° |
| H8 | C5 | C4 | H9 | 166.2° | 73.0° |
| H8 | C5 | C4 | H10 | 46.6° | 46.3° |
| H14 | C20 | C19 | H15 | 0.5° | 0.1° |
| H15 | C19 | C18 | H18 | 0.0° | 0.0° |
| H16 | C22 | C23 | H17 | 2.5° | 0.0° |
| H17 | C23 | C18 | H18 | 1.1° | 0.0° |
