4V8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C9 | C4 | sing | 1.51Å | 1.51Å | |
| C8 | N7 | sing | 1.47Å | 1.48Å | |
| N5 | C4 | doub | 1.30Å | 1.29Å | Aromatic |
| N5 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.35Å | Aromatic |
| O22 | C20 | doub | 1.22Å | 1.22Å | |
| C21 | C16 | doub | 1.39Å | 1.36Å | |
| C21 | C20 | sing | 1.40Å | 1.48Å | |
| N7 | C16 | sing | 1.38Å | 1.33Å | |
| N7 | C6 | sing | 1.47Å | 1.47Å | |
| C27 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.27Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.36Å | 1.46Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.50Å | |
| C20 | N19 | sing | 1.35Å | 1.37Å | |
| C2 | C10 | sing | 1.48Å | 1.52Å | |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.54Å | |
| N19 | C23 | sing | 1.46Å | 1.47Å | |
| N19 | C18 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | doub | 1.35Å | 1.34Å | |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | N13 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C4 | 107.8° | 108.7° |
| C9 | C8 | N7 | 116.1° | 109.5° |
| C9 | C8 | H18 | 107.8° | 109.4° |
| C9 | C8 | H19 | 107.8° | 109.5° |
| C8 | C9 | H20 | 109.9° | 109.5° |
| C8 | C9 | H21 | 109.9° | 109.7° |
| C9 | C4 | N5 | 126.5° | 127.8° |
| C9 | C4 | C3 | 124.4° | 123.8° |
| C4 | C9 | H20 | 109.9° | 109.6° |
| C4 | C9 | H21 | 109.9° | 109.6° |
| C8 | N7 | C16 | 122.8° | 120.7° |
| C8 | N7 | C6 | 117.3° | 118.6° |
| N7 | C8 | H18 | 107.8° | 109.5° |
| N7 | C8 | H19 | 107.8° | 109.5° |
| C4 | N5 | N1 | 109.1° | 108.6° |
| N5 | C4 | C3 | 109.1° | 108.4° |
| N5 | N1 | C2 | 111.3° | 107.8° |
| N5 | N1 | H15 | 124.3° | 126.1° |
| C4 | C3 | C6 | 124.4° | 123.5° |
| C4 | C3 | C2 | 105.1° | 108.1° |
| O22 | C20 | C21 | 116.1° | 119.9° |
| O22 | C20 | N19 | 125.0° | 119.9° |
| C16 | C21 | C20 | 121.7° | 119.1° |
| C21 | C16 | N7 | 124.4° | 120.6° |
| C21 | C16 | C17 | 114.5° | 118.9° |
| C16 | C21 | H7 | 119.1° | 120.5° |
| C21 | C20 | N19 | 118.7° | 120.2° |
| C20 | C21 | H7 | 119.2° | 120.5° |
| C16 | N7 | C6 | 119.9° | 120.7° |
| N7 | C16 | C17 | 121.0° | 120.5° |
| N7 | C6 | C3 | 113.3° | 107.0° |
| N7 | C6 | H16 | 108.5° | 109.9° |
| N7 | C6 | H17 | 108.5° | 110.0° |
| C26 | C27 | C28 | 119.7° | 120.0° |
| C27 | C26 | C25 | 120.3° | 120.0° |
| C27 | C26 | H11 | 119.9° | 120.0° |
| C26 | C27 | H12 | 120.1° | 120.0° |
| C27 | C28 | C29 | 119.4° | 120.0° |
| C28 | C27 | H12 | 120.2° | 120.0° |
| C27 | C28 | H13 | 120.3° | 120.0° |
| N1 | C2 | C3 | 105.4° | 107.2° |
| N1 | C2 | C10 | 123.9° | 126.5° |
| C2 | N1 | H15 | 124.4° | 126.1° |
| C6 | C3 | C2 | 130.5° | 128.4° |
| C3 | C6 | H16 | 108.5° | 109.9° |
| C3 | C6 | H17 | 108.5° | 109.9° |
| C3 | C2 | C10 | 130.6° | 126.4° |
| C26 | C25 | C24 | 120.9° | 120.0° |
| C26 | C25 | H10 | 119.6° | 120.1° |
| C25 | C26 | H11 | 119.9° | 120.0° |
| C28 | C29 | C24 | 121.6° | 120.0° |
| C29 | C28 | H13 | 120.3° | 120.0° |
| C28 | C29 | H14 | 119.2° | 120.0° |
| C16 | C17 | C18 | 122.2° | 119.8° |
| C16 | C17 | H5 | 118.9° | 120.2° |
| C20 | N19 | C23 | 122.9° | 119.5° |
| C20 | N19 | C18 | 120.6° | 121.1° |
| C2 | C10 | C11 | 118.1° | 120.9° |
| C2 | C10 | C15 | 122.8° | 121.0° |
| C25 | C24 | C29 | 118.1° | 120.0° |
| C25 | C24 | C23 | 120.0° | 120.0° |
| C24 | C25 | H10 | 119.5° | 120.0° |
| C29 | C24 | C23 | 121.9° | 120.1° |
| C24 | C29 | H14 | 119.2° | 119.9° |
| C24 | C23 | N19 | 108.1° | 109.5° |
| C24 | C23 | H8 | 109.8° | 109.4° |
| C24 | C23 | H9 | 109.8° | 109.5° |
| C23 | N19 | C18 | 116.6° | 119.4° |
| N19 | C23 | H8 | 109.8° | 109.5° |
| N19 | C23 | H9 | 109.8° | 109.5° |
| N19 | C18 | C17 | 121.9° | 120.9° |
| N19 | C18 | H6 | 119.1° | 119.5° |
| C18 | C17 | H5 | 118.9° | 120.1° |
| C17 | C18 | H6 | 119.0° | 119.6° |
| C10 | C11 | C12 | 119.6° | 119.0° |
| C11 | C10 | C15 | 119.1° | 118.2° |
| C10 | C11 | H1 | 120.2° | 120.5° |
| C11 | C12 | N13 | 119.6° | 120.9° |
| C12 | C11 | H1 | 120.2° | 120.6° |
| C11 | C12 | H2 | 120.2° | 119.5° |
| C10 | C15 | C14 | 119.3° | 119.0° |
| C10 | C15 | H4 | 120.4° | 120.5° |
| C12 | N13 | C14 | 122.7° | 122.1° |
| N13 | C12 | H2 | 120.2° | 119.5° |
| C15 | C14 | N13 | 119.7° | 120.9° |
| C15 | C14 | H3 | 120.2° | 119.6° |
| C14 | C15 | H4 | 120.3° | 120.5° |
| N13 | C14 | H3 | 120.2° | 119.6° |
| H8 | C23 | H9 | 109.4° | 109.4° |
| H16 | C6 | H17 | 109.5° | 110.0° |
| H18 | C8 | H19 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C4 | H20 | 119.7° | 119.7° |
| C8 | C9 | C4 | H21 | 119.7° | 119.9° |
| C9 | C8 | N7 | H18 | 121.0° | 119.9° |
| C9 | C8 | N7 | H19 | 120.9° | 120.1° |
| C8 | C9 | C4 | N5 | 159.0° | 162.5° |
| C8 | C9 | C4 | C3 | 21.2° | 17.9° |
| C9 | C8 | N7 | C16 | 133.5° | 114.1° |
| C9 | C8 | N7 | C6 | 47.6° | 65.8° |
| C9 | C8 | H18 | H19 | 117.0° | 120.0° |
| C8 | C9 | H20 | H21 | 120.8° | 120.5° |
| C4 | C9 | C8 | N7 | 43.1° | 45.9° |
| C9 | C4 | N5 | C3 | 179.8° | 179.7° |
| C9 | C4 | N5 | N1 | 179.8° | 179.6° |
| C9 | C4 | C3 | C6 | 1.3° | 0.3° |
| C9 | C4 | C3 | C2 | 179.4° | 179.7° |
| C4 | C9 | C8 | H18 | 164.1° | 74.0° |
| C4 | C9 | C8 | H19 | 77.9° | 166.0° |
| C4 | C9 | H20 | H21 | 120.7° | 120.4° |
| C8 | N7 | C16 | C21 | 9.6° | 173.4° |
| C8 | N7 | C16 | C6 | 178.8° | 180.0° |
| C8 | N7 | C6 | C3 | 24.5° | 44.9° |
| C8 | N7 | C16 | C17 | 171.4° | 6.4° |
| C8 | N7 | C6 | H16 | 145.0° | 74.4° |
| C8 | N7 | C6 | H17 | 96.1° | 164.4° |
| N7 | C8 | H18 | H19 | 117.0° | 120.0° |
| N7 | C8 | C9 | H20 | 162.8° | 73.8° |
| N7 | C8 | C9 | H21 | 76.6° | 165.7° |
| C4 | N5 | N1 | C2 | 0.5° | 0.2° |
| N5 | C4 | C3 | C6 | 178.9° | 180.0° |
| N5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | N5 | N1 | H15 | 179.6° | 179.9° |
| N5 | C4 | C9 | H20 | 39.3° | 77.8° |
| N5 | C4 | C9 | H21 | 81.3° | 42.6° |
| N1 | N5 | C4 | C3 | 0.0° | 0.1° |
| N5 | N1 | C2 | H15 | 180.0° | 179.9° |
| N5 | N1 | C2 | C3 | 0.7° | 0.2° |
| N5 | N1 | C2 | C10 | 179.1° | 180.0° |
| C4 | C3 | C6 | N7 | 1.5° | 11.3° |
| C4 | C3 | C2 | N1 | 0.7° | 0.2° |
| C4 | C3 | C6 | C2 | 179.2° | 180.0° |
| C4 | C3 | C2 | C10 | 179.0° | 179.9° |
| C4 | C3 | C6 | H16 | 122.0° | 108.1° |
| C4 | C3 | C6 | H17 | 119.1° | 130.8° |
| C3 | C4 | C9 | H20 | 141.0° | 101.8° |
| C3 | C4 | C9 | H21 | 98.5° | 137.8° |
| O22 | C20 | C21 | C16 | 175.8° | 180.0° |
| O22 | C20 | C21 | N19 | 175.7° | 179.9° |
| O22 | C20 | N19 | C23 | 0.3° | 0.1° |
| O22 | C20 | N19 | C18 | 179.8° | 180.0° |
| O22 | C20 | C21 | H7 | 4.2° | 0.0° |
| C16 | C21 | C20 | H7 | 180.0° | 180.0° |
| C21 | C16 | N7 | C17 | 179.0° | 179.8° |
| C21 | C16 | N7 | C6 | 171.6° | 6.7° |
| C16 | C21 | C20 | N19 | 0.1° | 0.0° |
| C21 | C16 | C17 | C18 | 4.8° | 0.0° |
| C21 | C16 | C17 | H5 | 175.2° | 179.9° |
| C20 | C21 | C16 | N7 | 176.5° | 179.7° |
| C20 | C21 | C16 | C17 | 4.4° | 0.0° |
| C21 | C20 | N19 | C23 | 175.6° | 180.0° |
| C21 | C20 | N19 | C18 | 4.9° | 0.1° |
| C16 | N7 | C6 | C3 | 156.7° | 135.0° |
| N7 | C16 | C17 | C18 | 176.1° | 179.7° |
| N7 | C16 | C17 | H5 | 3.9° | 0.3° |
| N7 | C16 | C21 | H7 | 3.5° | 0.3° |
| C16 | N7 | C6 | H16 | 36.1° | 105.6° |
| C16 | N7 | C6 | H17 | 82.8° | 15.6° |
| C16 | N7 | C8 | H18 | 12.5° | 125.9° |
| C16 | N7 | C8 | H19 | 105.5° | 5.9° |
| N7 | C6 | C3 | H16 | 120.5° | 119.3° |
| N7 | C6 | C3 | H17 | 120.6° | 119.5° |
| N7 | C6 | C3 | C2 | 179.3° | 168.7° |
| C6 | N7 | C16 | C17 | 7.5° | 173.6° |
| N7 | C6 | H16 | H17 | 118.3° | 121.2° |
| C6 | N7 | C8 | H18 | 168.6° | 54.1° |
| C6 | N7 | C8 | H19 | 73.3° | 174.1° |
| C26 | C27 | C28 | H12 | 180.0° | 179.9° |
| C27 | C26 | C25 | H11 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.0° | 0.3° |
| C27 | C26 | C25 | C24 | 0.3° | 0.0° |
| C27 | C26 | C25 | H10 | 179.7° | 180.0° |
| C26 | C27 | C28 | H13 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C27 | C28 | C29 | H13 | 180.0° | 179.7° |
| C27 | C28 | C29 | C24 | 0.0° | 0.6° |
| C28 | C27 | C26 | H11 | 179.9° | 179.9° |
| C27 | C28 | C29 | H14 | 180.0° | 180.0° |
| N1 | C2 | C3 | C6 | 178.6° | 179.9° |
| N1 | C2 | C3 | C10 | 178.3° | 179.7° |
| N1 | C2 | C10 | C11 | 21.2° | 45.3° |
| N1 | C2 | C10 | C15 | 159.4° | 134.6° |
| C6 | C3 | C2 | C10 | 0.3° | 0.1° |
| C3 | C6 | H16 | H17 | 118.3° | 121.2° |
| C3 | C2 | C10 | C11 | 156.8° | 135.0° |
| C3 | C2 | C10 | C15 | 22.6° | 45.1° |
| C3 | C2 | N1 | H15 | 179.3° | 179.8° |
| C2 | C3 | C6 | H16 | 58.8° | 71.9° |
| C2 | C3 | C6 | H17 | 60.1° | 49.3° |
| C26 | C25 | C24 | H10 | 180.0° | 180.0° |
| C26 | C25 | C24 | C29 | 0.3° | 0.3° |
| C26 | C25 | C24 | C23 | 179.1° | 180.0° |
| C25 | C26 | C27 | H12 | 179.9° | 179.9° |
| C28 | C29 | C24 | C25 | 0.2° | 0.6° |
| C28 | C29 | C24 | H14 | 180.0° | 179.4° |
| C28 | C29 | C24 | C23 | 179.0° | 179.7° |
| C29 | C28 | C27 | H12 | 180.0° | 179.8° |
| C16 | C17 | C18 | N19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | H6 | 179.7° | 180.0° |
| C17 | C16 | C21 | H7 | 175.6° | 180.0° |
| C20 | N19 | C23 | C24 | 79.8° | 89.9° |
| C20 | N19 | C23 | C18 | 179.5° | 179.9° |
| C20 | N19 | C18 | C17 | 4.7° | 0.1° |
| C20 | N19 | C18 | H6 | 175.3° | 180.0° |
| N19 | C20 | C21 | H7 | 179.9° | 180.0° |
| C20 | N19 | C23 | H8 | 40.0° | 30.0° |
| C20 | N19 | C23 | H9 | 160.3° | 150.0° |
| C2 | C10 | C11 | C15 | 179.4° | 179.9° |
| C2 | C10 | C11 | C12 | 178.6° | 179.9° |
| C2 | C10 | C15 | C14 | 179.6° | 180.0° |
| C2 | C10 | C11 | H1 | 1.4° | 0.2° |
| C2 | C10 | C15 | H4 | 0.4° | 0.1° |
| C10 | C2 | N1 | H15 | 0.9° | 0.1° |
| C25 | C24 | C29 | C23 | 178.8° | 179.7° |
| C25 | C24 | C23 | N19 | 134.7° | 90.0° |
| C25 | C24 | C23 | H8 | 14.9° | 150.0° |
| C25 | C24 | C23 | H9 | 105.5° | 30.0° |
| C24 | C25 | C26 | H11 | 179.8° | 180.0° |
| C25 | C24 | C29 | H14 | 179.8° | 180.0° |
| C29 | C24 | C23 | N19 | 44.0° | 90.3° |
| C29 | C24 | C23 | H8 | 163.8° | 29.7° |
| C29 | C24 | C23 | H9 | 75.8° | 149.7° |
| C29 | C24 | C25 | H10 | 179.7° | 179.7° |
| C24 | C29 | C28 | H13 | 180.0° | 179.7° |
| C24 | C23 | N19 | H8 | 119.8° | 119.9° |
| C24 | C23 | N19 | H9 | 119.8° | 120.1° |
| C24 | C23 | N19 | C18 | 100.7° | 90.0° |
| C24 | C23 | H8 | H9 | 120.6° | 120.0° |
| C23 | C24 | C25 | H10 | 0.9° | 0.0° |
| C23 | C24 | C29 | H14 | 1.0° | 0.3° |
| C23 | N19 | C18 | C17 | 175.8° | 180.0° |
| C23 | N19 | C18 | H6 | 4.2° | 0.1° |
| N19 | C23 | H8 | H9 | 120.6° | 120.0° |
| N19 | C18 | C17 | H6 | 180.0° | 179.9° |
| N19 | C18 | C17 | H5 | 179.7° | 180.0° |
| C18 | N19 | C23 | H8 | 139.5° | 150.1° |
| C18 | N19 | C23 | H9 | 19.1° | 30.1° |
| C10 | C11 | C12 | H1 | 180.0° | 179.8° |
| C10 | C11 | C12 | N13 | 0.9° | 0.0° |
| C11 | C10 | C15 | C14 | 0.2° | 0.1° |
| C10 | C11 | C12 | H2 | 179.1° | 179.9° |
| C11 | C10 | C15 | H4 | 179.8° | 180.0° |
| C12 | C11 | C10 | C15 | 0.8° | 0.1° |
| C11 | C12 | N13 | H2 | 180.0° | 179.9° |
| C11 | C12 | N13 | C14 | 0.1° | 0.0° |
| C10 | C15 | C14 | H4 | 180.0° | 179.9° |
| C10 | C15 | C14 | N13 | 1.2° | 0.1° |
| C15 | C10 | C11 | H1 | 179.2° | 179.7° |
| C10 | C15 | C14 | H3 | 178.8° | 180.0° |
| C12 | N13 | C14 | C15 | 1.2° | 0.0° |
| N13 | C12 | C11 | H1 | 179.1° | 179.7° |
| C12 | N13 | C14 | H3 | 178.8° | 180.0° |
| C15 | C14 | N13 | H3 | 180.0° | 179.9° |
| C14 | N13 | C12 | H2 | 179.9° | 179.9° |
| N13 | C14 | C15 | H4 | 178.8° | 180.0° |
| H1 | C11 | C12 | H2 | 0.9° | 0.3° |
| H3 | C14 | C15 | H4 | 1.2° | 0.1° |
| H5 | C17 | C18 | H6 | 0.3° | 0.1° |
| H10 | C25 | C26 | H11 | 0.2° | 0.1° |
| H11 | C26 | C27 | H12 | 0.1° | 0.0° |
| H12 | C27 | C28 | H13 | 0.0° | 0.1° |
| H13 | C28 | C29 | H14 | 0.1° | 0.3° |
| H18 | C8 | C9 | H20 | 76.2° | 166.2° |
| H18 | C8 | C9 | H21 | 44.3° | 45.8° |
| H19 | C8 | C9 | H20 | 41.9° | 46.3° |
| H19 | C8 | C9 | H21 | 162.4° | 74.2° |
