IV0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N4 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | N5 | sing | 1.39Å | 1.40Å | |
| C1 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| N2 | C7 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | O6 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | C14 | sing | 1.48Å | 1.48Å | |
| N4 | C13 | sing | 1.40Å | 1.43Å | |
| N4 | N9 | sing | 1.40Å | 1.42Å | Aromatic |
| N5 | C10 | sing | 1.35Å | 1.34Å | |
| O6 | C8 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | C17 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C19 | sing | 1.51Å | 1.53Å | |
| N9 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | N16 | sing | 1.35Å | 1.34Å | |
| C10 | O15 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| N16 | C18 | sing | 1.46Å | 1.46Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C20 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C1 | N5 | 122.1° | 126.3° |
| N4 | C1 | C11 | 108.6° | 107.4° |
| C1 | N4 | C13 | 122.2° | 126.1° |
| C1 | N4 | N9 | 106.6° | 107.8° |
| N5 | C1 | C11 | 129.2° | 126.3° |
| C1 | N5 | C10 | 125.6° | 120.0° |
| C1 | N5 | H9 | 117.2° | 120.0° |
| C1 | C11 | C12 | 107.6° | 107.9° |
| C1 | C11 | H10 | 126.2° | 126.0° |
| C3 | N2 | C7 | 108.4° | 108.6° |
| N2 | C3 | O6 | 108.6° | 108.6° |
| N2 | C3 | C14 | 122.9° | 125.7° |
| N2 | C7 | C17 | 124.9° | 126.1° |
| N2 | C7 | C8 | 109.2° | 107.9° |
| O6 | C3 | C14 | 128.4° | 125.7° |
| C3 | O6 | C8 | 108.3° | 107.6° |
| C3 | C14 | C23 | 121.1° | 120.1° |
| C3 | C14 | C22 | 118.6° | 120.1° |
| C13 | N4 | N9 | 131.2° | 126.1° |
| N4 | C13 | C21 | 121.4° | 120.1° |
| N4 | C13 | C20 | 120.5° | 120.1° |
| N4 | N9 | C12 | 108.9° | 108.4° |
| N5 | C10 | N16 | 113.5° | 120.0° |
| N5 | C10 | O15 | 122.2° | 120.0° |
| C10 | N5 | H9 | 117.2° | 120.0° |
| O6 | C8 | C7 | 105.5° | 107.3° |
| O6 | C8 | C19 | 128.7° | 126.3° |
| C17 | C7 | C8 | 125.9° | 126.1° |
| C7 | C17 | C18 | 110.0° | 109.5° |
| C7 | C17 | H1 | 109.3° | 109.5° |
| C7 | C17 | H2 | 109.3° | 109.5° |
| C7 | C8 | C19 | 125.8° | 126.4° |
| C8 | C19 | H15 | 109.5° | 109.4° |
| C8 | C19 | H16 | 109.5° | 109.5° |
| C8 | C19 | H17 | 109.5° | 109.5° |
| N9 | C12 | C11 | 108.2° | 108.5° |
| N9 | C12 | H11 | 125.9° | 125.8° |
| N16 | C10 | O15 | 124.3° | 120.0° |
| C10 | N16 | C18 | 122.8° | 120.0° |
| C10 | N16 | H12 | 118.6° | 120.0° |
| C12 | C11 | H10 | 126.2° | 126.1° |
| C11 | C12 | H11 | 125.9° | 125.8° |
| C21 | C13 | C20 | 118.1° | 119.8° |
| C13 | C21 | C24 | 120.1° | 120.0° |
| C13 | C21 | H4 | 119.9° | 120.0° |
| C13 | C20 | C25 | 121.2° | 119.9° |
| C13 | C20 | H3 | 119.4° | 120.0° |
| C23 | C14 | C22 | 120.3° | 119.7° |
| C14 | C23 | C26 | 118.8° | 119.9° |
| C14 | C23 | H18 | 120.6° | 120.1° |
| C14 | C22 | C27 | 120.0° | 119.8° |
| C14 | C22 | H5 | 120.0° | 120.1° |
| N16 | C18 | C17 | 103.4° | 109.5° |
| C18 | N16 | H12 | 118.6° | 120.0° |
| N16 | C18 | H13 | 111.0° | 109.5° |
| N16 | C18 | H14 | 111.0° | 109.5° |
| C18 | C17 | H1 | 109.3° | 109.4° |
| C18 | C17 | H2 | 109.3° | 109.5° |
| C17 | C18 | H13 | 110.9° | 109.4° |
| C17 | C18 | H14 | 111.0° | 109.4° |
| C20 | C25 | C28 | 120.7° | 120.1° |
| C25 | C20 | H3 | 119.4° | 120.1° |
| C20 | C25 | H19 | 119.7° | 119.9° |
| C21 | C24 | C28 | 121.8° | 120.0° |
| C24 | C21 | H4 | 120.0° | 120.0° |
| C21 | C24 | H6 | 119.1° | 120.0° |
| C22 | C27 | C29 | 119.8° | 120.1° |
| C27 | C22 | H5 | 120.0° | 120.1° |
| C22 | C27 | H20 | 120.1° | 119.9° |
| C23 | C26 | C29 | 120.9° | 120.1° |
| C23 | C26 | H7 | 119.6° | 119.9° |
| C26 | C23 | H18 | 120.6° | 120.1° |
| C24 | C28 | C25 | 118.0° | 120.1° |
| C28 | C24 | H6 | 119.1° | 120.0° |
| C24 | C28 | H8 | 121.0° | 119.9° |
| C25 | C28 | H8 | 121.0° | 120.0° |
| C28 | C25 | H19 | 119.6° | 120.0° |
| C26 | C29 | C27 | 120.3° | 120.3° |
| C29 | C26 | H7 | 119.6° | 120.0° |
| C26 | C29 | H21 | 119.9° | 119.8° |
| C29 | C27 | H20 | 120.1° | 120.0° |
| C27 | C29 | H21 | 119.9° | 119.9° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.4° | 109.4° |
| H15 | C19 | H17 | 109.4° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C1 | N5 | C11 | 177.5° | 179.7° |
| C1 | N4 | C13 | N9 | 179.8° | 180.0° |
| N4 | C1 | N5 | C10 | 147.6° | 180.0° |
| C1 | N4 | N9 | C12 | 0.4° | 0.0° |
| N4 | C1 | C11 | C12 | 0.1° | 0.3° |
| C1 | N4 | C13 | C21 | 86.1° | 145.0° |
| C1 | N4 | C13 | C20 | 90.7° | 34.8° |
| N4 | C1 | N5 | H9 | 32.4° | 0.0° |
| N4 | C1 | C11 | H10 | 179.9° | 180.0° |
| N5 | C1 | N4 | C13 | 1.9° | 0.0° |
| N5 | C1 | N4 | N9 | 178.3° | 180.0° |
| C1 | N5 | C10 | H9 | 180.0° | 180.0° |
| C1 | N5 | C10 | N16 | 179.1° | 180.0° |
| C1 | N5 | C10 | O15 | 1.0° | 0.0° |
| N5 | C1 | C11 | C12 | 177.9° | 179.9° |
| N5 | C1 | C11 | H10 | 2.1° | 0.2° |
| C11 | C1 | N4 | C13 | 179.8° | 179.8° |
| C11 | C1 | N4 | N9 | 0.3° | 0.2° |
| C11 | C1 | N5 | C10 | 34.9° | 0.3° |
| C1 | C11 | C12 | N9 | 0.1° | 0.3° |
| C1 | C11 | C12 | H10 | 180.0° | 179.7° |
| C11 | C1 | N5 | H9 | 145.1° | 179.7° |
| C1 | C11 | C12 | H11 | 179.9° | 179.9° |
| N2 | C3 | O6 | C14 | 179.8° | 179.8° |
| N2 | C3 | O6 | C8 | 0.2° | 0.1° |
| C3 | N2 | C7 | C17 | 179.8° | 180.0° |
| C3 | N2 | C7 | C8 | 0.7° | 0.3° |
| N2 | C3 | C14 | C23 | 176.4° | 179.9° |
| N2 | C3 | C14 | C22 | 2.5° | 0.1° |
| C7 | N2 | C3 | O6 | 0.3° | 0.2° |
| C7 | N2 | C3 | C14 | 179.9° | 180.0° |
| N2 | C7 | C8 | O6 | 0.8° | 0.2° |
| N2 | C7 | C17 | C8 | 178.9° | 179.7° |
| N2 | C7 | C8 | C19 | 179.6° | 179.7° |
| N2 | C7 | C17 | C18 | 39.8° | 89.7° |
| N2 | C7 | C17 | H1 | 80.3° | 30.3° |
| N2 | C7 | C17 | H2 | 159.9° | 150.3° |
| C3 | O6 | C8 | C7 | 0.6° | 0.1° |
| C3 | O6 | C8 | C19 | 179.8° | 179.8° |
| O6 | C3 | C14 | C23 | 3.3° | 0.2° |
| O6 | C3 | C14 | C22 | 177.7° | 179.8° |
| C14 | C3 | O6 | C8 | 179.6° | 179.9° |
| C3 | C14 | C23 | C22 | 178.9° | 180.0° |
| C3 | C14 | C22 | C27 | 180.0° | 179.9° |
| C3 | C14 | C23 | C26 | 179.1° | 179.9° |
| C3 | C14 | C22 | H5 | 0.1° | 0.2° |
| C3 | C14 | C23 | H18 | 0.9° | 0.0° |
| C13 | N4 | N9 | C12 | 179.8° | 180.0° |
| N4 | C13 | C21 | C20 | 176.9° | 179.8° |
| N4 | C13 | C20 | C25 | 179.1° | 179.7° |
| N4 | C13 | C21 | C24 | 178.8° | 179.8° |
| N4 | C13 | C20 | H3 | 0.9° | 0.2° |
| N4 | C13 | C21 | H4 | 1.2° | 0.2° |
| N4 | N9 | C12 | C11 | 0.4° | 0.2° |
| N9 | N4 | C13 | C21 | 94.1° | 34.9° |
| N9 | N4 | C13 | C20 | 89.1° | 145.3° |
| N4 | N9 | C12 | H11 | 179.6° | 180.0° |
| N5 | C10 | N16 | O15 | 179.9° | 180.0° |
| N5 | C10 | N16 | C18 | 179.8° | 180.0° |
| N5 | C10 | N16 | H12 | 0.2° | 0.0° |
| O6 | C8 | C7 | C17 | 179.8° | 180.0° |
| O6 | C8 | C7 | C19 | 179.6° | 179.9° |
| O6 | C8 | C19 | H15 | 0.0° | 90.0° |
| O6 | C8 | C19 | H16 | 120.0° | 29.9° |
| O6 | C8 | C19 | H17 | 120.0° | 150.0° |
| C17 | C7 | C8 | C19 | 0.5° | 0.0° |
| C7 | C17 | C18 | N16 | 145.8° | 180.0° |
| C7 | C17 | C18 | H1 | 120.1° | 120.0° |
| C7 | C17 | C18 | H2 | 120.1° | 120.1° |
| C7 | C17 | H1 | H2 | 119.7° | 120.1° |
| C7 | C17 | C18 | H13 | 95.2° | 60.0° |
| C7 | C17 | C18 | H14 | 26.8° | 60.0° |
| C8 | C7 | C17 | C18 | 141.3° | 90.0° |
| C8 | C7 | C17 | H1 | 98.6° | 150.0° |
| C8 | C7 | C17 | H2 | 21.2° | 30.0° |
| C7 | C8 | C19 | H15 | 179.5° | 90.0° |
| C7 | C8 | C19 | H16 | 59.6° | 150.0° |
| C7 | C8 | C19 | H17 | 60.5° | 30.0° |
| C8 | C19 | H15 | H16 | 120.0° | 120.0° |
| C8 | C19 | H15 | H17 | 120.0° | 120.0° |
| C8 | C19 | H16 | H17 | 120.0° | 120.0° |
| N9 | C12 | C11 | H11 | 180.0° | 179.8° |
| N9 | C12 | C11 | H10 | 179.9° | 180.0° |
| C10 | N16 | C18 | H12 | 180.0° | 179.9° |
| C10 | N16 | C18 | C17 | 114.6° | 180.0° |
| N16 | C10 | N5 | H9 | 0.9° | 0.0° |
| C10 | N16 | C18 | H13 | 4.4° | 60.0° |
| C10 | N16 | C18 | H14 | 126.3° | 60.0° |
| O15 | C10 | N16 | C18 | 0.1° | 0.0° |
| O15 | C10 | N5 | H9 | 179.0° | 180.0° |
| O15 | C10 | N16 | H12 | 179.9° | 179.9° |
| C21 | C13 | C20 | C25 | 2.2° | 0.0° |
| C13 | C21 | C24 | H4 | 180.0° | 180.0° |
| C13 | C21 | C24 | C28 | 0.7° | 0.0° |
| C21 | C13 | C20 | H3 | 177.8° | 180.0° |
| C13 | C21 | C24 | H6 | 179.3° | 180.0° |
| C13 | C20 | C25 | H3 | 180.0° | 180.0° |
| C20 | C13 | C21 | C24 | 1.9° | 0.0° |
| C13 | C20 | C25 | C28 | 1.2° | 0.0° |
| C20 | C13 | C21 | H4 | 178.1° | 180.0° |
| C13 | C20 | C25 | H19 | 178.8° | 180.0° |
| C23 | C14 | C22 | C27 | 1.1° | 0.1° |
| C14 | C23 | C26 | H18 | 180.0° | 179.9° |
| C14 | C23 | C26 | C29 | 0.9° | 0.4° |
| C23 | C14 | C22 | H5 | 179.0° | 179.8° |
| C14 | C23 | C26 | H7 | 179.1° | 179.7° |
| C14 | C22 | C27 | H5 | 180.0° | 179.7° |
| C22 | C14 | C23 | C26 | 0.2° | 0.1° |
| C14 | C22 | C27 | C29 | 0.8° | 0.4° |
| C22 | C14 | C23 | H18 | 179.8° | 180.0° |
| C14 | C22 | C27 | H20 | 179.2° | 179.7° |
| N16 | C18 | C17 | H13 | 119.0° | 120.0° |
| N16 | C18 | C17 | H14 | 119.0° | 120.0° |
| N16 | C18 | C17 | H1 | 94.1° | 60.1° |
| N16 | C18 | C17 | H2 | 25.7° | 59.9° |
| N16 | C18 | H13 | H14 | 122.8° | 120.1° |
| C18 | C17 | H1 | H2 | 119.8° | 120.0° |
| C17 | C18 | N16 | H12 | 65.4° | 0.1° |
| C17 | C18 | H13 | H14 | 122.8° | 120.0° |
| C20 | C25 | C28 | C24 | 0.0° | 0.0° |
| C20 | C25 | C28 | H19 | 180.0° | 180.0° |
| C20 | C25 | C28 | H8 | 180.0° | 179.9° |
| C21 | C24 | C28 | H6 | 180.0° | 180.0° |
| C21 | C24 | C28 | C25 | 0.3° | 0.1° |
| C21 | C24 | C28 | H8 | 179.7° | 179.9° |
| C22 | C27 | C29 | C26 | 0.3° | 0.6° |
| C22 | C27 | C29 | H20 | 180.0° | 179.9° |
| C22 | C27 | C29 | H21 | 179.7° | 180.0° |
| C23 | C26 | C29 | H7 | 180.0° | 179.4° |
| C23 | C26 | C29 | C27 | 1.1° | 0.6° |
| C23 | C26 | C29 | H21 | 178.9° | 180.0° |
| C24 | C28 | C25 | H8 | 180.0° | 180.0° |
| C28 | C24 | C21 | H4 | 179.3° | 180.0° |
| C24 | C28 | C25 | H19 | 180.0° | 179.9° |
| C28 | C25 | C20 | H3 | 178.8° | 180.0° |
| C25 | C28 | C24 | H6 | 179.7° | 180.0° |
| C26 | C29 | C27 | H21 | 180.0° | 179.4° |
| C29 | C26 | C23 | H18 | 179.1° | 179.7° |
| C26 | C29 | C27 | H20 | 179.7° | 179.4° |
| C29 | C27 | C22 | H5 | 179.2° | 179.9° |
| C27 | C29 | C26 | H7 | 178.8° | 180.0° |
| H1 | C17 | C18 | H13 | 24.9° | 180.0° |
| H1 | C17 | C18 | H14 | 146.8° | 60.0° |
| H2 | C17 | C18 | H13 | 144.7° | 60.0° |
| H2 | C17 | C18 | H14 | 93.3° | 180.0° |
| H3 | C20 | C25 | H19 | 1.2° | 0.1° |
| H4 | C21 | C24 | H6 | 0.7° | 0.0° |
| H5 | C22 | C27 | H20 | 0.8° | 0.0° |
| H6 | C24 | C28 | H8 | 0.3° | 0.0° |
| H7 | C26 | C23 | H18 | 0.9° | 0.4° |
| H7 | C26 | C29 | H21 | 1.2° | 0.6° |
| H8 | C28 | C25 | H19 | 0.0° | 0.1° |
| H10 | C11 | C12 | H11 | 0.1° | 0.2° |
| H12 | N16 | C18 | H13 | 175.6° | 120.0° |
| H12 | N16 | C18 | H14 | 53.7° | 119.9° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
| H20 | C27 | C29 | H21 | 0.3° | 0.1° |
