IV4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.40Å | 1.41Å | |
| N1 | C3 | sing | 1.35Å | 1.35Å | |
| N1 | C13 | sing | 1.39Å | 1.47Å | |
| C2 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | N9 | sing | 1.35Å | 1.34Å | |
| C3 | O16 | doub | 1.22Å | 1.22Å | |
| N4 | C18 | sing | 1.40Å | 1.41Å | |
| N4 | N11 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C6 | doub | 1.31Å | 1.32Å | Aromatic |
| N5 | C7 | sing | 1.34Å | 1.36Å | Aromatic |
| C6 | C20 | sing | 1.48Å | 1.48Å | |
| C6 | O8 | sing | 1.34Å | 1.35Å | Aromatic |
| C7 | C14 | sing | 1.51Å | 1.51Å | |
| C7 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| O8 | C10 | sing | 1.35Å | 1.36Å | Aromatic |
| N9 | C19 | sing | 1.46Å | 1.47Å | |
| N9 | C17 | sing | 1.39Å | 1.48Å | |
| C10 | C21 | sing | 1.51Å | 1.51Å | |
| N11 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C17 | doub | 1.33Å | 1.54Å | |
| C14 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.08Å | 1.08Å | |
| C31 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 127.6° | 126.0° |
| C2 | N1 | C13 | 123.2° | 126.0° |
| N1 | C2 | C12 | 125.5° | 126.3° |
| N1 | C2 | N4 | 126.5° | 126.2° |
| C3 | N1 | C13 | 109.2° | 108.0° |
| N1 | C3 | N9 | 113.6° | 108.1° |
| N1 | C3 | O16 | 123.3° | 125.9° |
| N1 | C13 | C17 | 104.1° | 107.9° |
| N1 | C13 | H1 | 128.0° | 126.0° |
| C12 | C2 | N4 | 108.0° | 107.4° |
| C2 | C12 | C15 | 107.3° | 107.9° |
| C2 | C12 | H11 | 126.4° | 126.0° |
| C2 | N4 | C18 | 125.6° | 126.1° |
| C2 | N4 | N11 | 107.9° | 107.8° |
| N9 | C3 | O16 | 123.1° | 125.9° |
| C3 | N9 | C19 | 125.8° | 126.0° |
| C3 | N9 | C17 | 109.3° | 108.0° |
| C18 | N4 | N11 | 126.5° | 126.1° |
| N4 | C18 | C22 | 118.2° | 120.1° |
| N4 | C18 | C23 | 122.3° | 120.1° |
| N4 | N11 | C15 | 107.6° | 108.4° |
| C6 | N5 | C7 | 108.6° | 108.6° |
| N5 | C6 | C20 | 126.2° | 125.7° |
| N5 | C6 | O8 | 108.4° | 108.6° |
| N5 | C7 | C14 | 124.6° | 126.1° |
| N5 | C7 | C10 | 107.9° | 107.8° |
| C20 | C6 | O8 | 125.3° | 125.7° |
| C6 | C20 | C25 | 119.7° | 120.1° |
| C6 | C20 | C24 | 120.1° | 120.1° |
| C6 | O8 | C10 | 108.7° | 107.7° |
| C14 | C7 | C10 | 127.6° | 126.1° |
| C7 | C14 | C19 | 108.6° | 109.5° |
| C7 | C14 | H12 | 109.7° | 109.5° |
| C7 | C14 | H13 | 109.7° | 109.5° |
| C7 | C10 | O8 | 106.5° | 107.3° |
| C7 | C10 | C21 | 127.8° | 126.4° |
| O8 | C10 | C21 | 125.7° | 126.3° |
| C19 | N9 | C17 | 124.8° | 125.9° |
| N9 | C19 | C14 | 110.1° | 109.5° |
| N9 | C19 | H14 | 109.3° | 109.5° |
| N9 | C19 | H15 | 109.3° | 109.5° |
| N9 | C17 | C13 | 103.8° | 107.9° |
| N9 | C17 | H3 | 128.1° | 126.1° |
| C10 | C21 | H4 | 109.5° | 109.5° |
| C10 | C21 | H5 | 109.5° | 109.5° |
| C10 | C21 | H6 | 109.4° | 109.4° |
| N11 | C15 | C12 | 109.2° | 108.5° |
| N11 | C15 | H2 | 125.4° | 125.8° |
| C12 | C15 | H2 | 125.4° | 125.8° |
| C15 | C12 | H11 | 126.4° | 126.1° |
| C17 | C13 | H1 | 128.0° | 126.0° |
| C13 | C17 | H3 | 128.1° | 126.1° |
| C19 | C14 | H12 | 109.7° | 109.4° |
| C19 | C14 | H13 | 109.7° | 109.5° |
| C14 | C19 | H14 | 109.3° | 109.5° |
| C14 | C19 | H15 | 109.3° | 109.4° |
| C22 | C18 | C23 | 119.5° | 119.8° |
| C18 | C22 | C28 | 119.7° | 119.9° |
| C18 | C22 | H7 | 120.1° | 120.0° |
| C18 | C23 | C27 | 119.6° | 120.0° |
| C18 | C23 | H16 | 120.2° | 120.0° |
| C25 | C20 | C24 | 120.2° | 119.7° |
| C20 | C25 | C26 | 120.5° | 119.8° |
| C20 | C25 | H17 | 119.8° | 120.1° |
| C20 | C24 | C29 | 119.0° | 119.8° |
| C20 | C24 | H8 | 120.5° | 120.1° |
| C22 | C28 | C31 | 121.1° | 120.0° |
| C28 | C22 | H7 | 120.1° | 120.0° |
| C22 | C28 | H10 | 119.4° | 120.0° |
| C23 | C27 | C31 | 121.7° | 120.0° |
| C27 | C23 | H16 | 120.2° | 120.0° |
| C23 | C27 | H18 | 119.2° | 120.0° |
| C24 | C29 | C30 | 120.5° | 120.1° |
| C29 | C24 | H8 | 120.5° | 120.1° |
| C24 | C29 | H19 | 119.7° | 119.9° |
| C25 | C26 | C30 | 119.5° | 120.2° |
| C25 | C26 | H9 | 120.3° | 119.9° |
| C26 | C25 | H17 | 119.8° | 120.1° |
| C26 | C30 | C29 | 120.3° | 120.3° |
| C30 | C26 | H9 | 120.3° | 120.0° |
| C26 | C30 | H20 | 119.8° | 119.8° |
| C27 | C31 | C28 | 118.4° | 120.2° |
| C31 | C27 | H18 | 119.2° | 120.0° |
| C27 | C31 | H21 | 120.8° | 119.9° |
| C31 | C28 | H10 | 119.5° | 120.0° |
| C28 | C31 | H21 | 120.8° | 119.9° |
| C30 | C29 | H19 | 119.7° | 120.0° |
| C29 | C30 | H20 | 119.8° | 119.8° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H6 | 109.5° | 109.4° |
| H5 | C21 | H6 | 109.4° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C13 | 178.0° | 179.7° |
| N1 | C2 | C12 | N4 | 177.2° | 179.9° |
| C2 | N1 | C3 | N9 | 178.4° | 179.9° |
| C2 | N1 | C3 | O16 | 1.5° | 0.1° |
| N1 | C2 | N4 | C18 | 4.1° | 0.0° |
| N1 | C2 | N4 | N11 | 179.1° | 179.9° |
| N1 | C2 | C12 | C15 | 178.9° | 180.0° |
| C2 | N1 | C13 | C17 | 179.0° | 179.9° |
| C2 | N1 | C13 | H1 | 1.0° | 0.1° |
| N1 | C2 | C12 | H11 | 1.1° | 0.0° |
| C3 | N1 | C2 | C12 | 41.9° | 95.6° |
| C3 | N1 | C2 | N4 | 141.5° | 84.4° |
| N1 | C3 | N9 | O16 | 180.0° | 179.9° |
| N1 | C3 | N9 | C19 | 179.4° | 180.0° |
| N1 | C3 | N9 | C17 | 0.2° | 0.4° |
| C3 | N1 | C13 | C17 | 0.8° | 0.3° |
| C3 | N1 | C13 | H1 | 179.1° | 179.8° |
| C13 | N1 | C2 | C12 | 135.9° | 84.1° |
| C13 | N1 | C2 | N4 | 40.7° | 96.0° |
| C13 | N1 | C3 | N9 | 0.4° | 0.4° |
| C13 | N1 | C3 | O16 | 179.6° | 179.7° |
| N1 | C13 | C17 | N9 | 0.9° | 0.0° |
| N1 | C13 | C17 | H1 | 180.0° | 180.0° |
| N1 | C13 | C17 | H3 | 179.1° | 180.0° |
| C12 | C2 | N4 | C18 | 178.8° | 179.9° |
| C12 | C2 | N4 | N11 | 2.0° | 0.0° |
| C2 | C12 | C15 | N11 | 0.8° | 0.2° |
| C2 | C12 | C15 | H11 | 180.0° | 180.0° |
| C2 | C12 | C15 | H2 | 179.3° | 180.0° |
| C2 | N4 | C18 | N11 | 176.2° | 179.9° |
| C2 | N4 | N11 | C15 | 1.5° | 0.1° |
| N4 | C2 | C12 | C15 | 1.7° | 0.1° |
| C2 | N4 | C18 | C22 | 71.2° | 42.0° |
| C2 | N4 | C18 | C23 | 108.1° | 138.0° |
| N4 | C2 | C12 | H11 | 178.3° | 179.9° |
| C3 | N9 | C19 | C17 | 179.0° | 179.5° |
| C3 | N9 | C17 | C13 | 0.7° | 0.2° |
| C3 | N9 | C19 | C14 | 107.1° | 90.0° |
| C3 | N9 | C17 | H3 | 179.3° | 179.8° |
| C3 | N9 | C19 | H14 | 13.0° | 150.0° |
| C3 | N9 | C19 | H15 | 132.8° | 30.0° |
| O16 | C3 | N9 | C19 | 0.7° | 0.2° |
| O16 | C3 | N9 | C17 | 179.8° | 179.8° |
| C18 | N4 | N11 | C15 | 178.3° | 180.0° |
| N4 | C18 | C22 | C23 | 179.3° | 180.0° |
| N4 | C18 | C22 | C28 | 179.7° | 180.0° |
| N4 | C18 | C23 | C27 | 179.9° | 180.0° |
| N4 | C18 | C22 | H7 | 0.3° | 0.3° |
| N4 | C18 | C23 | H16 | 0.0° | 0.0° |
| N4 | N11 | C15 | C12 | 0.5° | 0.2° |
| N11 | N4 | C18 | C22 | 104.9° | 138.1° |
| N11 | N4 | C18 | C23 | 75.8° | 41.9° |
| N4 | N11 | C15 | H2 | 179.5° | 180.0° |
| N5 | C6 | C20 | O8 | 176.8° | 179.7° |
| C6 | N5 | C7 | C14 | 179.6° | 179.9° |
| C6 | N5 | C7 | C10 | 0.3° | 0.1° |
| N5 | C6 | O8 | C10 | 0.8° | 0.2° |
| N5 | C6 | C20 | C25 | 179.8° | 179.7° |
| N5 | C6 | C20 | C24 | 2.5° | 0.6° |
| C7 | N5 | C6 | C20 | 177.9° | 179.9° |
| C7 | N5 | C6 | O8 | 0.6° | 0.2° |
| N5 | C7 | C14 | C10 | 179.2° | 180.0° |
| N5 | C7 | C10 | O8 | 0.2° | 0.0° |
| N5 | C7 | C10 | C21 | 179.1° | 180.0° |
| N5 | C7 | C14 | C19 | 52.1° | 90.0° |
| N5 | C7 | C14 | H12 | 67.7° | 30.0° |
| N5 | C7 | C14 | H13 | 172.0° | 150.0° |
| C20 | C6 | O8 | C10 | 178.0° | 180.0° |
| C6 | C20 | C25 | C24 | 177.2° | 179.7° |
| C6 | C20 | C24 | C29 | 178.9° | 180.0° |
| C6 | C20 | C25 | C26 | 179.9° | 180.0° |
| C6 | C20 | C24 | H8 | 1.1° | 0.1° |
| C6 | C20 | C25 | H17 | 0.1° | 0.0° |
| C6 | O8 | C10 | C7 | 0.6° | 0.1° |
| C6 | O8 | C10 | C21 | 178.7° | 179.9° |
| O8 | C6 | C20 | C25 | 3.0° | 0.0° |
| O8 | C6 | C20 | C24 | 174.2° | 179.7° |
| C14 | C7 | C10 | O8 | 179.1° | 180.0° |
| C7 | C14 | C19 | N9 | 149.3° | 180.0° |
| C14 | C7 | C10 | C21 | 1.6° | 0.0° |
| C7 | C14 | C19 | H12 | 119.9° | 120.0° |
| C7 | C14 | C19 | H13 | 119.8° | 120.0° |
| C7 | C14 | H12 | H13 | 120.4° | 120.0° |
| C7 | C14 | C19 | H14 | 90.6° | 60.0° |
| C7 | C14 | C19 | H15 | 29.3° | 60.0° |
| C7 | C10 | O8 | C21 | 179.3° | 180.0° |
| C10 | C7 | C14 | C19 | 127.1° | 90.0° |
| C7 | C10 | C21 | H4 | 179.2° | 90.0° |
| C7 | C10 | C21 | H5 | 60.8° | 150.0° |
| C7 | C10 | C21 | H6 | 59.1° | 30.0° |
| C10 | C7 | C14 | H12 | 113.1° | 150.0° |
| C10 | C7 | C14 | H13 | 7.2° | 30.0° |
| O8 | C10 | C21 | H4 | 0.0° | 90.0° |
| O8 | C10 | C21 | H5 | 120.0° | 30.1° |
| O8 | C10 | C21 | H6 | 120.0° | 150.1° |
| C19 | N9 | C17 | C13 | 179.9° | 179.8° |
| N9 | C19 | C14 | H14 | 120.1° | 120.0° |
| N9 | C19 | C14 | H15 | 120.1° | 120.0° |
| C19 | N9 | C17 | H3 | 0.1° | 0.2° |
| N9 | C19 | C14 | H12 | 90.8° | 60.0° |
| N9 | C19 | C14 | H13 | 29.5° | 60.0° |
| N9 | C19 | H14 | H15 | 119.7° | 120.0° |
| N9 | C17 | C13 | H3 | 180.0° | 180.0° |
| C17 | N9 | C19 | C14 | 73.9° | 89.5° |
| N9 | C17 | C13 | H1 | 179.1° | 180.0° |
| C17 | N9 | C19 | H14 | 166.0° | 30.5° |
| C17 | N9 | C19 | H15 | 46.2° | 150.5° |
| C10 | C21 | H4 | H5 | 120.0° | 120.0° |
| C10 | C21 | H4 | H6 | 120.0° | 119.9° |
| C10 | C21 | H5 | H6 | 120.0° | 119.9° |
| N11 | C15 | C12 | H2 | 180.0° | 179.8° |
| N11 | C15 | C12 | H11 | 179.2° | 179.9° |
| C19 | C14 | H12 | H13 | 120.4° | 120.0° |
| C14 | C19 | H14 | H15 | 119.7° | 120.0° |
| C18 | C22 | C28 | H7 | 180.0° | 179.7° |
| C22 | C18 | C23 | C27 | 0.7° | 0.0° |
| C18 | C22 | C28 | C31 | 0.3° | 0.3° |
| C18 | C22 | C28 | H10 | 179.7° | 179.7° |
| C22 | C18 | C23 | H16 | 179.3° | 180.0° |
| C23 | C18 | C22 | C28 | 0.4° | 0.0° |
| C18 | C23 | C27 | H16 | 180.0° | 180.0° |
| C18 | C23 | C27 | C31 | 0.8° | 0.3° |
| C23 | C18 | C22 | H7 | 179.6° | 179.7° |
| C18 | C23 | C27 | H18 | 179.2° | 180.0° |
| C25 | C20 | C24 | C29 | 1.7° | 0.3° |
| C20 | C25 | C26 | H17 | 180.0° | 180.0° |
| C20 | C25 | C26 | C30 | 2.7° | 0.0° |
| C25 | C20 | C24 | H8 | 178.3° | 179.8° |
| C20 | C25 | C26 | H9 | 177.3° | 179.7° |
| C20 | C24 | C29 | H8 | 180.0° | 179.9° |
| C24 | C20 | C25 | C26 | 2.7° | 0.3° |
| C20 | C24 | C29 | C30 | 0.8° | 0.0° |
| C24 | C20 | C25 | H17 | 177.3° | 179.7° |
| C20 | C24 | C29 | H19 | 179.2° | 179.9° |
| C22 | C28 | C31 | C27 | 0.4° | 0.6° |
| C22 | C28 | C31 | H10 | 180.0° | 180.0° |
| C22 | C28 | C31 | H21 | 179.6° | 180.0° |
| C23 | C27 | C31 | H18 | 180.0° | 179.7° |
| C23 | C27 | C31 | C28 | 0.7° | 0.6° |
| C23 | C27 | C31 | H21 | 179.3° | 180.0° |
| C24 | C29 | C30 | C26 | 0.9° | 0.4° |
| C24 | C29 | C30 | H19 | 180.0° | 179.9° |
| C24 | C29 | C30 | H20 | 179.1° | 179.9° |
| C25 | C26 | C30 | H9 | 180.0° | 179.7° |
| C25 | C26 | C30 | C29 | 1.8° | 0.4° |
| C25 | C26 | C30 | H20 | 178.2° | 179.9° |
| C26 | C30 | C29 | H20 | 180.0° | 179.6° |
| C30 | C26 | C25 | H17 | 177.3° | 180.0° |
| C26 | C30 | C29 | H19 | 179.1° | 179.7° |
| C27 | C31 | C28 | H21 | 180.0° | 179.4° |
| C27 | C31 | C28 | H10 | 179.6° | 179.4° |
| C31 | C27 | C23 | H16 | 179.1° | 179.7° |
| C31 | C28 | C22 | H7 | 179.8° | 180.0° |
| C28 | C31 | C27 | H18 | 179.3° | 179.7° |
| C30 | C29 | C24 | H8 | 179.2° | 179.9° |
| C29 | C30 | C26 | H9 | 178.2° | 180.0° |
| H1 | C13 | C17 | H3 | 0.9° | 0.0° |
| H2 | C15 | C12 | H11 | 0.8° | 0.0° |
| H4 | C21 | H5 | H6 | 120.0° | 120.0° |
| H7 | C22 | C28 | H10 | 0.2° | 0.0° |
| H8 | C24 | C29 | H19 | 0.8° | 0.0° |
| H9 | C26 | C25 | H17 | 2.7° | 0.3° |
| H9 | C26 | C30 | H20 | 1.8° | 0.4° |
| H10 | C28 | C31 | H21 | 0.4° | 0.0° |
| H12 | C14 | C19 | H14 | 29.3° | 60.0° |
| H12 | C14 | C19 | H15 | 149.1° | 180.0° |
| H13 | C14 | C19 | H14 | 149.6° | 180.0° |
| H13 | C14 | C19 | H15 | 90.6° | 60.0° |
| H16 | C23 | C27 | H18 | 0.8° | 0.0° |
| H18 | C27 | C31 | H21 | 0.7° | 0.3° |
| H19 | C29 | C30 | H20 | 0.9° | 0.1° |
