4V9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C10 | N1 | sing | 1.47Å | 1.47Å | |
| N3 | C8 | doub | 1.30Å | 1.38Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | C11 | sing | 1.37Å | 1.34Å | Aromatic |
| N2 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.47Å | 1.50Å | |
| N1 | C1 | sing | 1.39Å | 1.39Å | |
| C7 | C11 | doub | 1.36Å | 1.44Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | F | sing | 1.35Å | 1.37Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 107.8° | 107.7° |
| C9 | C10 | N1 | 114.3° | 109.7° |
| C10 | C9 | H10 | 109.9° | 109.8° |
| C10 | C9 | H11 | 109.9° | 109.8° |
| C9 | C10 | H12 | 108.3° | 109.4° |
| C9 | C10 | H13 | 108.3° | 109.4° |
| C9 | C8 | N3 | 129.3° | 128.9° |
| C9 | C8 | C7 | 124.7° | 122.5° |
| C8 | C9 | H10 | 109.9° | 110.0° |
| C8 | C9 | H11 | 109.9° | 109.7° |
| C10 | N1 | C6 | 117.0° | 111.5° |
| C10 | N1 | C1 | 121.9° | 110.9° |
| N1 | C10 | H12 | 108.2° | 109.4° |
| N1 | C10 | H13 | 108.2° | 109.6° |
| C8 | N3 | N4 | 110.9° | 108.5° |
| N3 | C8 | C7 | 106.0° | 108.6° |
| N3 | N4 | C11 | 107.7° | 107.8° |
| N3 | N4 | H9 | 126.1° | 126.1° |
| C8 | C7 | C11 | 106.9° | 108.0° |
| C8 | C7 | C6 | 122.7° | 123.1° |
| N4 | C11 | C7 | 108.4° | 107.2° |
| N4 | C11 | C12 | 123.0° | 126.4° |
| C11 | N4 | H9 | 126.1° | 126.1° |
| C2 | N2 | C1 | 117.4° | 121.6° |
| N2 | C2 | C3 | 123.7° | 120.9° |
| N2 | C2 | H1 | 118.2° | 119.6° |
| N2 | C1 | N1 | 116.0° | 119.7° |
| N2 | C1 | C5 | 122.9° | 120.6° |
| C6 | N1 | C1 | 121.0° | 110.9° |
| N1 | C6 | C7 | 112.1° | 108.0° |
| N1 | C6 | H7 | 108.8° | 109.8° |
| N1 | C6 | H8 | 108.8° | 109.8° |
| N1 | C1 | C5 | 121.2° | 119.7° |
| C11 | C7 | C6 | 130.4° | 129.0° |
| C7 | C11 | C12 | 128.6° | 126.4° |
| C7 | C6 | H7 | 108.8° | 109.7° |
| C7 | C6 | H8 | 108.8° | 109.7° |
| C11 | C12 | C17 | 119.9° | 120.1° |
| C11 | C12 | C13 | 121.7° | 120.1° |
| C2 | C3 | C4 | 118.2° | 119.3° |
| C3 | C2 | H1 | 118.1° | 119.5° |
| C2 | C3 | H2 | 120.9° | 120.4° |
| C1 | C5 | C4 | 117.7° | 119.1° |
| C1 | C5 | H14 | 121.2° | 120.4° |
| C12 | C17 | C16 | 121.0° | 119.9° |
| C17 | C12 | C13 | 118.5° | 119.8° |
| C12 | C17 | H6 | 119.5° | 120.0° |
| C17 | C16 | C15 | 118.5° | 120.1° |
| C17 | C16 | H5 | 120.8° | 120.0° |
| C16 | C17 | H6 | 119.5° | 120.1° |
| C12 | C13 | C14 | 121.0° | 119.9° |
| C12 | C13 | H3 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.2° | 118.5° |
| C4 | C3 | H2 | 120.9° | 120.3° |
| C3 | C4 | H15 | 119.9° | 120.7° |
| C4 | C5 | H14 | 121.2° | 120.5° |
| C5 | C4 | H15 | 119.9° | 120.7° |
| C16 | C15 | C14 | 122.9° | 120.2° |
| C16 | C15 | F | 118.3° | 119.9° |
| C15 | C16 | H5 | 120.8° | 119.9° |
| C13 | C14 | C15 | 118.2° | 120.1° |
| C14 | C13 | H3 | 119.5° | 120.1° |
| C13 | C14 | H4 | 120.9° | 119.9° |
| C14 | C15 | F | 118.8° | 119.9° |
| C15 | C14 | H4 | 120.9° | 120.0° |
| H7 | C6 | H8 | 109.5° | 109.7° |
| H10 | C9 | H11 | 109.5° | 109.9° |
| H12 | C10 | H13 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H10 | 119.8° | 119.6° |
| C10 | C9 | C8 | H11 | 119.8° | 119.5° |
| C9 | C10 | N1 | H12 | 120.7° | 120.0° |
| C9 | C10 | N1 | H13 | 120.7° | 120.1° |
| C10 | C9 | C8 | N3 | 157.3° | 163.9° |
| C10 | C9 | C8 | C7 | 21.1° | 15.9° |
| C9 | C10 | N1 | C6 | 54.5° | 73.2° |
| C9 | C10 | N1 | C1 | 129.5° | 162.6° |
| C10 | C9 | H10 | H11 | 120.8° | 120.9° |
| C9 | C10 | H12 | H13 | 117.8° | 119.7° |
| C8 | C9 | C10 | N1 | 47.6° | 50.0° |
| C9 | C8 | N3 | C7 | 178.6° | 179.8° |
| C9 | C8 | N3 | N4 | 178.0° | 179.6° |
| C9 | C8 | C7 | C11 | 178.0° | 179.5° |
| C9 | C8 | C7 | C6 | 1.9° | 0.6° |
| C8 | C9 | H10 | H11 | 120.7° | 120.8° |
| C8 | C9 | C10 | H12 | 168.3° | 170.1° |
| C8 | C9 | C10 | H13 | 73.2° | 70.2° |
| C10 | N1 | C1 | N2 | 5.6° | 123.7° |
| C10 | N1 | C6 | C1 | 176.1° | 124.2° |
| C10 | N1 | C6 | C7 | 28.2° | 52.0° |
| C10 | N1 | C1 | C5 | 172.8° | 56.1° |
| C10 | N1 | C6 | H7 | 148.6° | 67.6° |
| C10 | N1 | C6 | H8 | 92.2° | 171.7° |
| N1 | C10 | C9 | H10 | 167.3° | 69.7° |
| N1 | C10 | C9 | H11 | 72.2° | 169.4° |
| N1 | C10 | H12 | H13 | 117.8° | 120.0° |
| C8 | N3 | N4 | C11 | 0.2° | 0.0° |
| N3 | C8 | C7 | C11 | 0.7° | 0.3° |
| N3 | C8 | C7 | C6 | 179.4° | 179.5° |
| C8 | N3 | N4 | H9 | 179.8° | 179.9° |
| N3 | C8 | C9 | H10 | 37.5° | 76.5° |
| N3 | C8 | C9 | H11 | 83.0° | 44.5° |
| N4 | N3 | C8 | C7 | 0.6° | 0.2° |
| N3 | N4 | C11 | H9 | 180.0° | 179.9° |
| N3 | N4 | C11 | C7 | 0.2° | 0.2° |
| N3 | N4 | C11 | C12 | 179.9° | 179.9° |
| C8 | C7 | C11 | N4 | 0.6° | 0.3° |
| C8 | C7 | C6 | N1 | 0.4° | 16.3° |
| C8 | C7 | C11 | C6 | 179.9° | 179.8° |
| C8 | C7 | C11 | C12 | 179.7° | 180.0° |
| C8 | C7 | C6 | H7 | 120.8° | 103.4° |
| C8 | C7 | C6 | H8 | 120.0° | 136.0° |
| C7 | C8 | C9 | H10 | 140.9° | 103.7° |
| C7 | C8 | C9 | H11 | 98.7° | 135.3° |
| N4 | C11 | C7 | C12 | 179.7° | 179.7° |
| N4 | C11 | C7 | C6 | 179.5° | 179.5° |
| N4 | C11 | C12 | C17 | 21.5° | 134.4° |
| N4 | C11 | C12 | C13 | 158.7° | 45.4° |
| C2 | N2 | C1 | N1 | 178.7° | 179.8° |
| N2 | C2 | C3 | H1 | 180.0° | 179.3° |
| C2 | N2 | C1 | C5 | 0.3° | 0.0° |
| N2 | C2 | C3 | C4 | 1.0° | 0.7° |
| N2 | C2 | C3 | H2 | 179.0° | 179.3° |
| N2 | C1 | N1 | C6 | 178.5° | 0.8° |
| N2 | C1 | N1 | C5 | 178.4° | 179.8° |
| C1 | N2 | C2 | C3 | 0.5° | 0.5° |
| N2 | C1 | C5 | C4 | 0.5° | 0.2° |
| C1 | N2 | C2 | H1 | 179.5° | 179.8° |
| N2 | C1 | C5 | H14 | 179.5° | 179.7° |
| N1 | C6 | C7 | C11 | 179.8° | 163.5° |
| N1 | C6 | C7 | H7 | 120.4° | 119.7° |
| N1 | C6 | C7 | H8 | 120.4° | 119.7° |
| C6 | N1 | C1 | C5 | 3.1° | 179.4° |
| N1 | C6 | H7 | H8 | 118.8° | 120.8° |
| C6 | N1 | C10 | H12 | 175.2° | 166.8° |
| C6 | N1 | C10 | H13 | 66.2° | 46.9° |
| C1 | N1 | C6 | C7 | 155.7° | 176.2° |
| N1 | C1 | C5 | C4 | 178.8° | 180.0° |
| C1 | N1 | C6 | H7 | 35.4° | 56.6° |
| C1 | N1 | C6 | H8 | 83.9° | 64.1° |
| C1 | N1 | C10 | H12 | 8.7° | 42.6° |
| C1 | N1 | C10 | H13 | 109.8° | 77.3° |
| N1 | C1 | C5 | H14 | 1.2° | 0.0° |
| C7 | C11 | C12 | C17 | 158.8° | 45.2° |
| C7 | C11 | C12 | C13 | 20.9° | 135.0° |
| C11 | C7 | C6 | H7 | 59.4° | 76.8° |
| C11 | C7 | C6 | H8 | 59.8° | 43.8° |
| C7 | C11 | N4 | H9 | 179.8° | 179.7° |
| C6 | C7 | C11 | C12 | 0.2° | 0.2° |
| C7 | C6 | H7 | H8 | 118.8° | 120.7° |
| C11 | C12 | C17 | C13 | 179.8° | 179.8° |
| C11 | C12 | C17 | C16 | 178.8° | 179.7° |
| C11 | C12 | C13 | C14 | 179.6° | 180.0° |
| C11 | C12 | C13 | H3 | 0.4° | 0.0° |
| C11 | C12 | C17 | H6 | 1.2° | 0.1° |
| C12 | C11 | N4 | H9 | 0.1° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.5° |
| C2 | C3 | C4 | H15 | 179.2° | 179.5° |
| C1 | C5 | C4 | C3 | 0.1° | 0.0° |
| C1 | C5 | C4 | H14 | 180.0° | 180.0° |
| C1 | C5 | C4 | H15 | 179.9° | 179.9° |
| C12 | C17 | C16 | H6 | 180.0° | 179.7° |
| C12 | C17 | C16 | C15 | 1.0° | 0.6° |
| C17 | C12 | C13 | C14 | 0.2° | 0.2° |
| C17 | C12 | C13 | H3 | 179.8° | 179.8° |
| C12 | C17 | C16 | H5 | 179.0° | 179.7° |
| C16 | C17 | C12 | C13 | 1.0° | 0.5° |
| C17 | C16 | C15 | H5 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.3° | 0.3° |
| C17 | C16 | C15 | F | 178.0° | 179.8° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | H4 | 179.5° | 180.0° |
| C13 | C12 | C17 | H6 | 179.0° | 179.7° |
| C3 | C4 | C5 | H15 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.0° | 180.0° |
| C3 | C4 | C5 | H14 | 179.9° | 180.0° |
| C5 | C4 | C3 | H2 | 179.3° | 179.5° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C16 | C15 | C14 | F | 178.3° | 179.9° |
| C16 | C15 | C14 | H4 | 179.5° | 180.0° |
| C15 | C16 | C17 | H6 | 179.0° | 179.7° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | F | 178.7° | 179.9° |
| C15 | C14 | C13 | H3 | 179.5° | 180.0° |
| C14 | C15 | C16 | H5 | 179.7° | 180.0° |
| F | C15 | C14 | H4 | 1.3° | 0.0° |
| F | C15 | C16 | H5 | 2.0° | 0.0° |
| H1 | C2 | C3 | H2 | 1.0° | 0.0° |
| H2 | C3 | C4 | H15 | 0.8° | 0.5° |
| H3 | C13 | C14 | H4 | 0.5° | 0.0° |
| H5 | C16 | C17 | H6 | 1.0° | 0.0° |
| H10 | C9 | C10 | H12 | 72.0° | 50.4° |
| H10 | C9 | C10 | H13 | 46.6° | 170.1° |
| H11 | C9 | C10 | H12 | 48.6° | 70.5° |
| H11 | C9 | C10 | H13 | 167.1° | 49.2° |
| H14 | C5 | C4 | H15 | 0.1° | 0.0° |
