DZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.39Å | 1.57Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.39Å | Aromatic |
| C3 | C9 | sing | 1.47Å | 1.51Å | |
| C4 | N5 | doub | 1.31Å | 1.38Å | Aromatic |
| C4 | O7 | sing | 1.36Å | 1.40Å | |
| N2 | S6 | sing | 1.56Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | N10 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C19 | sing | 1.51Å | 1.54Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N10 | sing | 1.35Å | 1.46Å | |
| C9 | O27 | doub | 1.22Å | 1.19Å | |
| N5 | S6 | sing | 1.69Å | 1.53Å | Aromatic |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| O7 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | N2 | 109.1° | 114.8° |
| C4 | C3 | C9 | 122.7° | 122.6° |
| C3 | C4 | N5 | 108.4° | 112.6° |
| C3 | C4 | O7 | 123.8° | 123.7° |
| N2 | C3 | C9 | 128.2° | 122.6° |
| C3 | N2 | S6 | 107.0° | 108.9° |
| C3 | C9 | N10 | 117.5° | 120.0° |
| C3 | C9 | O27 | 119.4° | 120.0° |
| N5 | C4 | O7 | 127.8° | 123.7° |
| C4 | N5 | S6 | 108.1° | 106.3° |
| C4 | O7 | H17 | 109.5° | 114.0° |
| N2 | S6 | N5 | 107.3° | 97.4° |
| C12 | C11 | N10 | 110.0° | 109.5° |
| C11 | C12 | C13 | 110.2° | 109.5° |
| C11 | C12 | C19 | 111.9° | 109.5° |
| C12 | C11 | H2 | 109.3° | 109.4° |
| C12 | C11 | H3 | 109.3° | 109.5° |
| C11 | C12 | H4 | 107.5° | 109.5° |
| C11 | N10 | C9 | 121.4° | 120.0° |
| N10 | C11 | H2 | 109.3° | 109.5° |
| N10 | C11 | H3 | 109.3° | 109.5° |
| C11 | N10 | H15 | 119.3° | 120.0° |
| C13 | C12 | C19 | 112.3° | 109.5° |
| C12 | C13 | C14 | 118.7° | 120.0° |
| C12 | C13 | C18 | 121.8° | 120.0° |
| C13 | C12 | H4 | 107.4° | 109.5° |
| C12 | C19 | C20 | 121.6° | 120.0° |
| C12 | C19 | C24 | 119.5° | 120.0° |
| C19 | C12 | H4 | 107.3° | 109.4° |
| C14 | C13 | C18 | 119.5° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | H5 | 120.0° | 120.0° |
| C13 | C18 | C17 | 120.1° | 120.0° |
| C13 | C18 | H9 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.9° | 120.0° |
| C15 | C14 | H5 | 120.0° | 120.0° |
| C14 | C15 | H6 | 119.5° | 119.9° |
| C15 | C16 | C17 | 119.1° | 120.0° |
| C16 | C15 | H6 | 119.6° | 120.0° |
| C15 | C16 | H7 | 120.4° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C17 | C16 | H7 | 120.4° | 120.0° |
| C16 | C17 | H8 | 119.8° | 120.0° |
| C18 | C17 | H8 | 119.8° | 120.0° |
| C17 | C18 | H9 | 119.9° | 120.0° |
| C20 | C19 | C24 | 118.8° | 120.0° |
| C19 | C20 | C21 | 121.1° | 120.0° |
| C19 | C20 | H10 | 119.5° | 120.0° |
| C19 | C24 | C23 | 120.1° | 120.0° |
| C19 | C24 | H14 | 119.9° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| C21 | C20 | H10 | 119.5° | 120.0° |
| C20 | C21 | H11 | 120.1° | 120.0° |
| C21 | C22 | C23 | 119.5° | 120.0° |
| C22 | C21 | H11 | 120.1° | 120.0° |
| C21 | C22 | H12 | 120.3° | 120.1° |
| C22 | C23 | C24 | 120.7° | 120.0° |
| C23 | C22 | H12 | 120.3° | 120.0° |
| C22 | C23 | H13 | 119.7° | 120.0° |
| C24 | C23 | H13 | 119.6° | 120.0° |
| C23 | C24 | H14 | 120.0° | 120.0° |
| N10 | C9 | O27 | 123.1° | 120.0° |
| C9 | N10 | H15 | 119.3° | 120.0° |
| H2 | C11 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | N2 | C9 | 179.8° | 179.7° |
| C3 | C4 | N5 | O7 | 179.2° | 179.9° |
| C4 | C3 | N2 | S6 | 0.0° | 0.0° |
| C4 | C3 | C9 | N10 | 6.4° | 180.0° |
| C4 | C3 | C9 | O27 | 172.8° | 0.0° |
| C3 | C4 | N5 | S6 | 0.5° | 0.0° |
| C3 | C4 | O7 | H17 | 179.1° | 90.0° |
| N2 | C3 | C4 | N5 | 0.3° | 0.0° |
| N2 | C3 | C4 | O7 | 179.6° | 180.0° |
| N2 | C3 | C9 | N10 | 173.9° | 0.3° |
| N2 | C3 | C9 | O27 | 6.9° | 179.7° |
| C3 | N2 | S6 | N5 | 0.3° | 0.0° |
| C9 | C3 | C4 | N5 | 179.5° | 179.7° |
| C9 | C3 | C4 | O7 | 0.2° | 0.3° |
| C9 | C3 | N2 | S6 | 179.8° | 179.7° |
| C3 | C9 | N10 | C11 | 179.9° | 180.0° |
| C3 | C9 | N10 | O27 | 179.2° | 180.0° |
| C3 | C9 | N10 | H15 | 0.1° | 0.0° |
| C4 | N5 | S6 | N2 | 0.5° | 0.0° |
| N5 | C4 | O7 | H17 | 0.0° | 90.1° |
| O7 | C4 | N5 | S6 | 179.7° | 179.9° |
| C12 | C11 | N10 | H2 | 120.1° | 120.0° |
| C12 | C11 | N10 | H3 | 120.1° | 120.0° |
| C11 | C12 | C13 | C19 | 125.5° | 120.0° |
| C11 | C12 | C13 | H4 | 116.8° | 120.0° |
| C11 | C12 | C19 | H4 | 117.6° | 120.0° |
| C11 | C12 | C13 | C14 | 121.4° | 52.0° |
| C11 | C12 | C13 | C18 | 57.9° | 128.2° |
| C11 | C12 | C19 | C20 | 124.8° | 127.9° |
| C11 | C12 | C19 | C24 | 55.8° | 52.3° |
| C12 | C11 | N10 | C9 | 155.7° | 180.0° |
| C12 | C11 | H2 | H3 | 119.7° | 120.0° |
| C12 | C11 | N10 | H15 | 24.4° | 0.0° |
| N10 | C11 | C12 | C13 | 53.9° | 175.0° |
| N10 | C11 | C12 | C19 | 179.7° | 65.0° |
| C11 | N10 | C9 | H15 | 180.0° | 180.0° |
| C11 | N10 | C9 | O27 | 0.7° | 0.0° |
| N10 | C11 | H2 | H3 | 119.8° | 120.0° |
| N10 | C11 | C12 | H4 | 62.8° | 55.0° |
| C13 | C12 | C19 | H4 | 117.8° | 120.0° |
| C12 | C13 | C14 | C18 | 179.4° | 179.8° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C12 | C13 | C18 | C17 | 179.6° | 179.8° |
| C13 | C12 | C19 | C20 | 0.2° | 112.0° |
| C13 | C12 | C19 | C24 | 179.7° | 67.7° |
| C13 | C12 | C11 | H2 | 66.2° | 65.0° |
| C13 | C12 | C11 | H3 | 174.0° | 55.0° |
| C12 | C13 | C14 | H5 | 0.0° | 0.1° |
| C12 | C13 | C18 | H9 | 0.4° | 0.0° |
| C19 | C12 | C13 | C14 | 113.1° | 68.0° |
| C19 | C12 | C13 | C18 | 67.6° | 111.8° |
| C12 | C19 | C20 | C24 | 179.5° | 179.7° |
| C12 | C19 | C20 | C21 | 179.9° | 180.0° |
| C12 | C19 | C24 | C23 | 179.9° | 179.8° |
| C19 | C12 | C11 | H2 | 59.6° | 55.0° |
| C19 | C12 | C11 | H3 | 60.2° | 175.0° |
| C12 | C19 | C20 | H10 | 0.1° | 0.0° |
| C12 | C19 | C24 | H14 | 0.1° | 0.0° |
| C13 | C14 | C15 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C18 | C17 | 1.1° | 0.5° |
| C14 | C13 | C12 | H4 | 4.7° | 172.1° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C14 | C13 | C18 | H9 | 178.9° | 179.7° |
| C18 | C13 | C14 | C15 | 0.7° | 0.2° |
| C13 | C18 | C17 | C16 | 0.8° | 0.4° |
| C13 | C18 | C17 | H9 | 180.0° | 179.8° |
| C18 | C13 | C12 | H4 | 174.7° | 8.2° |
| C18 | C13 | C14 | H5 | 179.3° | 179.7° |
| C13 | C18 | C17 | H8 | 179.2° | 179.7° |
| C14 | C15 | C16 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C14 | C15 | C16 | H7 | 179.8° | 179.9° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | H8 | 179.9° | 180.0° |
| C16 | C17 | C18 | H8 | 180.0° | 179.9° |
| C17 | C16 | C15 | H6 | 179.7° | 180.0° |
| C16 | C17 | C18 | H9 | 179.2° | 179.8° |
| C18 | C17 | C16 | H7 | 179.8° | 179.9° |
| C19 | C20 | C21 | H10 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C20 | C19 | C24 | C23 | 0.6° | 0.5° |
| C20 | C19 | C12 | H4 | 117.6° | 7.9° |
| C19 | C20 | C21 | H11 | 179.5° | 179.9° |
| C20 | C19 | C24 | H14 | 179.3° | 179.7° |
| C24 | C19 | C20 | C21 | 0.6° | 0.2° |
| C19 | C24 | C23 | C22 | 0.5° | 0.4° |
| C19 | C24 | C23 | H14 | 180.0° | 179.8° |
| C24 | C19 | C12 | H4 | 61.9° | 172.3° |
| C24 | C19 | C20 | H10 | 179.4° | 179.7° |
| C19 | C24 | C23 | H13 | 179.5° | 179.7° |
| C20 | C21 | C22 | H11 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.3° | 0.1° |
| C20 | C21 | C22 | H12 | 179.7° | 179.9° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C22 | C21 | C20 | H10 | 179.6° | 180.0° |
| C21 | C22 | C23 | H13 | 179.7° | 180.0° |
| C22 | C23 | C24 | H13 | 180.0° | 179.9° |
| C23 | C22 | C21 | H11 | 179.7° | 180.0° |
| C22 | C23 | C24 | H14 | 179.5° | 179.8° |
| C24 | C23 | C22 | H12 | 179.7° | 179.8° |
| C9 | N10 | C11 | H2 | 84.3° | 60.0° |
| C9 | N10 | C11 | H3 | 35.6° | 60.0° |
| O27 | C9 | N10 | H15 | 179.3° | 180.0° |
| H2 | C11 | C12 | H4 | 177.1° | 175.0° |
| H2 | C11 | N10 | H15 | 95.7° | 120.0° |
| H3 | C11 | C12 | H4 | 57.3° | 65.0° |
| H3 | C11 | N10 | H15 | 144.4° | 120.0° |
| H5 | C14 | C15 | H6 | 0.0° | 0.1° |
| H6 | C15 | C16 | H7 | 0.2° | 0.0° |
| H7 | C16 | C17 | H8 | 0.2° | 0.0° |
| H8 | C17 | C18 | H9 | 0.8° | 0.1° |
| H10 | C20 | C21 | H11 | 0.5° | 0.1° |
| H11 | C21 | C22 | H12 | 0.3° | 0.0° |
| H12 | C22 | C23 | H13 | 0.3° | 0.0° |
| H13 | C23 | C24 | H14 | 0.5° | 0.1° |
