70Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C8 | sing | 1.51Å | 1.52Å | |
| O3 | C2 | doub | 1.22Å | 1.23Å | |
| C8 | N2 | sing | 1.46Å | 1.46Å | |
| C2 | N2 | sing | 1.35Å | 1.36Å | |
| C2 | C5 | sing | 1.47Å | 1.50Å | |
| N2 | N1 | sing | 1.28Å | 1.38Å | |
| C12 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.30Å | |
| C4 | C1 | sing | 1.47Å | 1.50Å | |
| C4 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.51Å | |
| C20 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | N3 | sing | 1.35Å | 1.35Å | |
| C3 | O4 | doub | 1.22Å | 1.23Å | |
| N3 | C9 | sing | 1.40Å | 1.42Å | |
| O1 | S1 | doub | 1.42Å | 1.47Å | |
| C15 | N4 | sing | 1.46Å | 1.47Å | |
| C7 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| S1 | N4 | sing | 1.66Å | 1.73Å | |
| S1 | C6 | sing | 1.76Å | 1.79Å | |
| S1 | O2 | doub | 1.42Å | 1.47Å | |
| N4 | C16 | sing | 1.46Å | 1.47Å | |
| C6 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C18 | 119.9° | 120.0° |
| C23 | C24 | C22 | 119.9° | 120.0° |
| C24 | C23 | H17 | 120.0° | 120.0° |
| C23 | C24 | H18 | 120.0° | 120.0° |
| C23 | C18 | C10 | 120.5° | 120.0° |
| C23 | C18 | H12 | 119.7° | 120.0° |
| C18 | C23 | H17 | 120.1° | 120.0° |
| C24 | C22 | C19 | 120.3° | 120.0° |
| C24 | C22 | H16 | 119.9° | 120.0° |
| C22 | C24 | H18 | 120.1° | 120.0° |
| C18 | C10 | C19 | 119.5° | 120.0° |
| C18 | C10 | C8 | 119.6° | 120.0° |
| C10 | C18 | H12 | 119.8° | 120.0° |
| C22 | C19 | C10 | 120.0° | 120.0° |
| C22 | C19 | H13 | 120.0° | 120.0° |
| C19 | C22 | H16 | 119.9° | 120.0° |
| C19 | C10 | C8 | 120.9° | 120.0° |
| C10 | C19 | H13 | 120.0° | 120.0° |
| C10 | C8 | N2 | 108.7° | 109.5° |
| C10 | C8 | H21 | 109.7° | 109.5° |
| C10 | C8 | H22 | 109.6° | 109.5° |
| O3 | C2 | N2 | 124.2° | 120.8° |
| O3 | C2 | C5 | 120.9° | 120.8° |
| C8 | N2 | C2 | 121.7° | 118.2° |
| C8 | N2 | N1 | 113.2° | 118.2° |
| N2 | C8 | H21 | 109.7° | 109.5° |
| N2 | C8 | H22 | 109.7° | 109.5° |
| N2 | C2 | C5 | 114.9° | 118.4° |
| C2 | N2 | N1 | 125.1° | 123.5° |
| C2 | C5 | C12 | 119.0° | 122.9° |
| C2 | C5 | C4 | 120.4° | 117.2° |
| N2 | N1 | C1 | 123.0° | 124.3° |
| C5 | C12 | C21 | 120.2° | 119.4° |
| C12 | C5 | C4 | 120.6° | 119.9° |
| C5 | C12 | H2 | 119.9° | 120.3° |
| C12 | C21 | C20 | 120.2° | 120.7° |
| C21 | C12 | H2 | 119.9° | 120.4° |
| C12 | C21 | H15 | 119.9° | 119.6° |
| C5 | C4 | C1 | 116.9° | 117.4° |
| C5 | C4 | C11 | 117.9° | 119.8° |
| C21 | C20 | C11 | 119.9° | 120.8° |
| C21 | C20 | H14 | 120.0° | 119.6° |
| C20 | C21 | H15 | 119.9° | 119.6° |
| N1 | C1 | C4 | 119.7° | 119.2° |
| N1 | C1 | C3 | 117.1° | 120.4° |
| C1 | C4 | C11 | 125.2° | 122.8° |
| C4 | C1 | C3 | 123.1° | 120.4° |
| C4 | C11 | C20 | 121.2° | 119.4° |
| C4 | C11 | H1 | 119.4° | 120.3° |
| C1 | C3 | N3 | 113.5° | 120.0° |
| C1 | C3 | O4 | 124.1° | 120.0° |
| C20 | C11 | H1 | 119.4° | 120.3° |
| C11 | C20 | H14 | 120.1° | 119.6° |
| N3 | C3 | O4 | 122.4° | 120.0° |
| C3 | N3 | C9 | 128.1° | 120.0° |
| C3 | N3 | H19 | 116.0° | 120.0° |
| N3 | C9 | C7 | 122.6° | 120.0° |
| N3 | C9 | C17 | 118.0° | 120.1° |
| C9 | N3 | H19 | 115.9° | 120.0° |
| O1 | S1 | N4 | 107.3° | 106.4° |
| O1 | S1 | C6 | 108.7° | 106.4° |
| O1 | S1 | O2 | 120.4° | 123.2° |
| C15 | N4 | S1 | 118.7° | 120.0° |
| C15 | N4 | C16 | 114.9° | 120.0° |
| N4 | C15 | H5 | 109.5° | 109.4° |
| N4 | C15 | H6 | 109.4° | 109.5° |
| N4 | C15 | H7 | 109.5° | 109.5° |
| C9 | C7 | C6 | 120.1° | 119.9° |
| C7 | C9 | C17 | 119.4° | 119.8° |
| C9 | C7 | H20 | 119.9° | 120.0° |
| C7 | C6 | S1 | 119.4° | 120.0° |
| C7 | C6 | C13 | 120.4° | 120.1° |
| C6 | C7 | H20 | 120.0° | 120.1° |
| C9 | C17 | C14 | 120.4° | 120.0° |
| C9 | C17 | H11 | 119.8° | 120.0° |
| N4 | S1 | C6 | 102.8° | 107.2° |
| N4 | S1 | O2 | 107.4° | 106.4° |
| S1 | N4 | C16 | 117.9° | 120.0° |
| C6 | S1 | O2 | 108.8° | 106.4° |
| S1 | C6 | C13 | 120.2° | 120.0° |
| N4 | C16 | H8 | 109.5° | 109.5° |
| N4 | C16 | H9 | 109.5° | 109.5° |
| N4 | C16 | H10 | 109.4° | 109.5° |
| C6 | C13 | C14 | 119.7° | 120.1° |
| C6 | C13 | H3 | 120.2° | 120.0° |
| C17 | C14 | C13 | 120.0° | 120.1° |
| C17 | C14 | H4 | 120.0° | 120.0° |
| C14 | C17 | H11 | 119.8° | 120.0° |
| C14 | C13 | H3 | 120.1° | 119.9° |
| C13 | C14 | H4 | 120.0° | 120.0° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H5 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.4° | 109.4° |
| H8 | C16 | H10 | 109.5° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H21 | C8 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C18 | H17 | 180.0° | 179.9° |
| C23 | C24 | C22 | H18 | 180.0° | 179.9° |
| C24 | C23 | C18 | C10 | 0.2° | 0.0° |
| C23 | C24 | C22 | C19 | 0.1° | 0.4° |
| C24 | C23 | C18 | H12 | 179.8° | 179.8° |
| C23 | C24 | C22 | H16 | 179.9° | 179.7° |
| C18 | C23 | C24 | C22 | 0.2° | 0.1° |
| C23 | C18 | C10 | H12 | 180.0° | 179.7° |
| C23 | C18 | C10 | C19 | 0.7° | 0.3° |
| C23 | C18 | C10 | C8 | 179.6° | 179.7° |
| C18 | C23 | C24 | H18 | 179.8° | 180.0° |
| C24 | C22 | C19 | H16 | 180.0° | 179.9° |
| C24 | C22 | C19 | C10 | 0.4° | 0.6° |
| C24 | C22 | C19 | H13 | 179.6° | 180.0° |
| C22 | C24 | C23 | H17 | 179.7° | 180.0° |
| C18 | C10 | C19 | C22 | 0.8° | 0.6° |
| C18 | C10 | C19 | C8 | 178.9° | 180.0° |
| C18 | C10 | C8 | N2 | 58.5° | 90.0° |
| C18 | C10 | C19 | H13 | 179.2° | 179.9° |
| C10 | C18 | C23 | H17 | 179.9° | 179.9° |
| C18 | C10 | C8 | H21 | 61.4° | 30.0° |
| C18 | C10 | C8 | H22 | 178.4° | 150.0° |
| C22 | C19 | C10 | H13 | 180.0° | 179.4° |
| C22 | C19 | C10 | C8 | 179.7° | 179.4° |
| C19 | C22 | C24 | H18 | 179.9° | 179.7° |
| C19 | C10 | C8 | N2 | 120.5° | 90.0° |
| C19 | C10 | C18 | H12 | 179.3° | 180.0° |
| C10 | C19 | C22 | H16 | 179.6° | 179.5° |
| C19 | C10 | C8 | H21 | 119.7° | 150.0° |
| C19 | C10 | C8 | H22 | 0.6° | 30.0° |
| C10 | C8 | N2 | H21 | 119.9° | 120.0° |
| C10 | C8 | N2 | H22 | 119.9° | 120.0° |
| C10 | C8 | N2 | C2 | 116.5° | 90.0° |
| C10 | C8 | N2 | N1 | 62.9° | 90.0° |
| C8 | C10 | C18 | H12 | 0.4° | 0.0° |
| C8 | C10 | C19 | H13 | 0.3° | 0.0° |
| C10 | C8 | H21 | H22 | 120.3° | 120.0° |
| O3 | C2 | N2 | C8 | 0.3° | 0.0° |
| O3 | C2 | N2 | C5 | 179.6° | 179.8° |
| O3 | C2 | N2 | N1 | 179.6° | 179.9° |
| O3 | C2 | C5 | C12 | 0.5° | 0.1° |
| O3 | C2 | C5 | C4 | 179.9° | 180.0° |
| C8 | N2 | C2 | N1 | 179.3° | 180.0° |
| C8 | N2 | C2 | C5 | 179.2° | 179.8° |
| C8 | N2 | N1 | C1 | 179.3° | 180.0° |
| N2 | C8 | H21 | H22 | 120.4° | 120.0° |
| N2 | C2 | C5 | C12 | 179.9° | 179.9° |
| N2 | C2 | C5 | C4 | 0.4° | 0.1° |
| C2 | N2 | N1 | C1 | 0.0° | 0.0° |
| C2 | N2 | C8 | H21 | 3.4° | 150.0° |
| C2 | N2 | C8 | H22 | 123.6° | 30.0° |
| C5 | C2 | N2 | N1 | 0.1° | 0.2° |
| C2 | C5 | C12 | C4 | 179.6° | 179.9° |
| C2 | C5 | C12 | C21 | 179.8° | 180.0° |
| C2 | C5 | C4 | C1 | 0.6° | 0.1° |
| C2 | C5 | C4 | C11 | 179.7° | 179.9° |
| C2 | C5 | C12 | H2 | 0.2° | 0.1° |
| N2 | N1 | C1 | C4 | 0.3° | 0.2° |
| N2 | N1 | C1 | C3 | 179.5° | 179.9° |
| N1 | N2 | C8 | H21 | 177.2° | 30.0° |
| N1 | N2 | C8 | H22 | 57.0° | 150.0° |
| C5 | C12 | C21 | H2 | 180.0° | 179.9° |
| C5 | C12 | C21 | C20 | 0.1° | 0.0° |
| C12 | C5 | C4 | C1 | 179.8° | 179.8° |
| C12 | C5 | C4 | C11 | 0.8° | 0.1° |
| C5 | C12 | C21 | H15 | 179.9° | 180.0° |
| C21 | C12 | C5 | C4 | 0.2° | 0.1° |
| C12 | C21 | C20 | H15 | 180.0° | 179.9° |
| C12 | C21 | C20 | C11 | 0.5° | 0.1° |
| C12 | C21 | C20 | H14 | 179.5° | 180.0° |
| C5 | C4 | C1 | N1 | 0.6° | 0.3° |
| C5 | C4 | C1 | C11 | 179.0° | 180.0° |
| C5 | C4 | C1 | C3 | 179.8° | 180.0° |
| C5 | C4 | C11 | C20 | 1.2° | 0.0° |
| C5 | C4 | C11 | H1 | 178.8° | 180.0° |
| C4 | C5 | C12 | H2 | 179.8° | 179.8° |
| C21 | C20 | C11 | C4 | 1.1° | 0.1° |
| C21 | C20 | C11 | H14 | 180.0° | 179.9° |
| C21 | C20 | C11 | H1 | 178.9° | 179.9° |
| C20 | C21 | C12 | H2 | 179.9° | 179.9° |
| N1 | C1 | C4 | C3 | 179.2° | 179.7° |
| N1 | C1 | C4 | C11 | 179.5° | 179.8° |
| N1 | C1 | C3 | N3 | 23.6° | 0.0° |
| N1 | C1 | C3 | O4 | 157.4° | 180.0° |
| C1 | C4 | C11 | C20 | 179.8° | 180.0° |
| C4 | C1 | C3 | N3 | 155.6° | 179.7° |
| C4 | C1 | C3 | O4 | 23.4° | 0.3° |
| C1 | C4 | C11 | H1 | 0.2° | 0.0° |
| C11 | C4 | C1 | C3 | 1.3° | 0.1° |
| C4 | C11 | C20 | H1 | 180.0° | 180.0° |
| C4 | C11 | C20 | H14 | 178.9° | 180.0° |
| C1 | C3 | N3 | O4 | 179.0° | 180.0° |
| C1 | C3 | N3 | C9 | 179.7° | 174.7° |
| C1 | C3 | N3 | H19 | 0.3° | 5.3° |
| C11 | C20 | C21 | H15 | 179.5° | 179.8° |
| C3 | N3 | C9 | H19 | 180.0° | 180.0° |
| C3 | N3 | C9 | C7 | 122.8° | 147.0° |
| C3 | N3 | C9 | C17 | 57.5° | 33.8° |
| O4 | C3 | N3 | C9 | 1.3° | 5.3° |
| O4 | C3 | N3 | H19 | 178.7° | 174.7° |
| N3 | C9 | C7 | C17 | 179.7° | 179.2° |
| N3 | C9 | C7 | C6 | 179.9° | 180.0° |
| N3 | C9 | C17 | C14 | 179.9° | 179.7° |
| N3 | C9 | C17 | H11 | 0.1° | 0.3° |
| N3 | C9 | C7 | H20 | 0.1° | 0.9° |
| O1 | S1 | N4 | C15 | 37.2° | 23.5° |
| O1 | S1 | C6 | C7 | 22.4° | 23.5° |
| O1 | S1 | N4 | C6 | 114.5° | 113.5° |
| O1 | S1 | N4 | O2 | 130.8° | 133.0° |
| O1 | S1 | C6 | O2 | 132.8° | 132.9° |
| O1 | S1 | N4 | C16 | 176.5° | 156.5° |
| O1 | S1 | C6 | C13 | 157.4° | 156.5° |
| C15 | N4 | S1 | C16 | 146.3° | 180.0° |
| C15 | N4 | S1 | C6 | 77.4° | 90.0° |
| C15 | N4 | S1 | O2 | 168.0° | 156.5° |
| N4 | C15 | H5 | H6 | 120.0° | 120.0° |
| N4 | C15 | H5 | H7 | 120.0° | 120.0° |
| N4 | C15 | H6 | H7 | 120.0° | 120.1° |
| C15 | N4 | C16 | H8 | 180.0° | 90.0° |
| C15 | N4 | C16 | H9 | 60.0° | 150.0° |
| C15 | N4 | C16 | H10 | 60.0° | 30.0° |
| C9 | C7 | C6 | H20 | 180.0° | 179.2° |
| C9 | C7 | C6 | S1 | 179.9° | 179.5° |
| C9 | C7 | C6 | C13 | 0.2° | 0.5° |
| C7 | C9 | C17 | C14 | 0.4° | 0.5° |
| C7 | C9 | C17 | H11 | 179.6° | 179.5° |
| C7 | C9 | N3 | H19 | 57.3° | 33.1° |
| C6 | C7 | C9 | C17 | 0.2° | 0.8° |
| C7 | C6 | S1 | N4 | 91.1° | 90.0° |
| C7 | C6 | S1 | C13 | 179.8° | 180.0° |
| C7 | C6 | S1 | O2 | 155.2° | 156.5° |
| C7 | C6 | C13 | C14 | 0.3° | 0.0° |
| C7 | C6 | C13 | H3 | 179.7° | 179.7° |
| C9 | C17 | C14 | H11 | 180.0° | 180.0° |
| C9 | C17 | C14 | C13 | 0.2° | 0.1° |
| C9 | C17 | C14 | H4 | 179.8° | 180.0° |
| C17 | C9 | N3 | H19 | 122.5° | 146.2° |
| C17 | C9 | C7 | H20 | 179.8° | 179.9° |
| N4 | S1 | C6 | O2 | 113.7° | 113.5° |
| N4 | S1 | C6 | C13 | 89.1° | 90.0° |
| S1 | N4 | C15 | H5 | 180.0° | 90.0° |
| S1 | N4 | C15 | H6 | 60.0° | 150.0° |
| S1 | N4 | C15 | H7 | 60.0° | 30.0° |
| S1 | N4 | C16 | H8 | 32.4° | 90.0° |
| S1 | N4 | C16 | H9 | 87.6° | 30.0° |
| S1 | N4 | C16 | H10 | 152.4° | 150.0° |
| C6 | S1 | N4 | C16 | 69.0° | 90.0° |
| S1 | C6 | C13 | C14 | 179.9° | 180.0° |
| S1 | C6 | C13 | H3 | 0.0° | 0.3° |
| S1 | C6 | C7 | H20 | 0.1° | 0.3° |
| O2 | S1 | N4 | C16 | 45.7° | 23.5° |
| O2 | S1 | C6 | C13 | 24.6° | 23.5° |
| C16 | N4 | C15 | H5 | 32.7° | 90.0° |
| C16 | N4 | C15 | H6 | 87.3° | 30.0° |
| C16 | N4 | C15 | H7 | 152.7° | 150.0° |
| N4 | C16 | H8 | H9 | 120.0° | 120.1° |
| N4 | C16 | H8 | H10 | 120.0° | 120.0° |
| N4 | C16 | H9 | H10 | 120.0° | 120.0° |
| C6 | C13 | C14 | C17 | 0.1° | 0.3° |
| C6 | C13 | C14 | H3 | 180.0° | 179.7° |
| C6 | C13 | C14 | H4 | 179.8° | 179.8° |
| C13 | C6 | C7 | H20 | 179.8° | 179.7° |
| C17 | C14 | C13 | H4 | 180.0° | 179.9° |
| C17 | C14 | C13 | H3 | 179.9° | 180.0° |
| C13 | C14 | C17 | H11 | 179.8° | 180.0° |
| H1 | C11 | C20 | H14 | 1.1° | 0.0° |
| H2 | C12 | C21 | H15 | 0.1° | 0.0° |
| H3 | C13 | C14 | H4 | 0.1° | 0.1° |
| H4 | C14 | C17 | H11 | 0.2° | 0.1° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C16 | H9 | H10 | 120.0° | 119.9° |
| H12 | C18 | C23 | H17 | 0.1° | 0.3° |
| H13 | C19 | C22 | H16 | 0.4° | 0.1° |
| H14 | C20 | C21 | H15 | 0.5° | 0.1° |
| H16 | C22 | C24 | H18 | 0.1° | 0.2° |
| H17 | C23 | C24 | H18 | 0.3° | 0.1° |
