R4V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C18 | sing | 1.40Å | 1.33Å | |
| C18 | F3 | sing | 1.40Å | 1.33Å | |
| C18 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| F1 | C8 | sing | 1.35Å | 1.33Å | |
| N7 | C15 | sing | 1.35Å | 1.39Å | |
| N7 | C4 | sing | 1.47Å | 1.43Å | |
| C15 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.54Å | 1.52Å | |
| C5 | N1 | sing | 1.49Å | 1.48Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| N1 | C7 | sing | 1.39Å | 1.38Å | |
| N1 | C6 | sing | 1.48Å | 1.49Å | |
| C7 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| C3 | C6 | sing | 1.54Å | 1.51Å | |
| N3 | C10 | sing | 1.33Å | 1.37Å | Aromatic |
| C10 | N4 | sing | 1.39Å | 1.39Å | |
| N4 | C11 | sing | 1.41Å | 1.40Å | |
| C11 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | N6 | sing | 1.36Å | 1.40Å | Aromatic |
| C12 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| N6 | C14 | sing | 1.46Å | 1.47Å | |
| N6 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C18 | F3 | 105.7° | 115.5° |
| F2 | C18 | C16 | 119.0° | 117.5° |
| F2 | C18 | C17 | 122.4° | 117.5° |
| F3 | C18 | C16 | 122.5° | 117.5° |
| F3 | C18 | C17 | 121.8° | 117.5° |
| C16 | C18 | C17 | 60.5° | 60.0° |
| C18 | C16 | C17 | 59.3° | 60.0° |
| C18 | C16 | C15 | 118.4° | 117.5° |
| C18 | C16 | H3 | 116.5° | 117.5° |
| C18 | C17 | C16 | 60.2° | 60.0° |
| C18 | C17 | H19 | 120.0° | 117.5° |
| C18 | C17 | H20 | 119.9° | 117.6° |
| C17 | C16 | C15 | 116.6° | 117.5° |
| C17 | C16 | H3 | 116.4° | 117.5° |
| C16 | C17 | H19 | 120.0° | 117.5° |
| C16 | C17 | H20 | 120.0° | 117.5° |
| C16 | C15 | N7 | 114.7° | 120.0° |
| C16 | C15 | O1 | 122.5° | 120.0° |
| C15 | C16 | H3 | 117.1° | 115.5° |
| F1 | C8 | C9 | 119.3° | 120.8° |
| F1 | C8 | C7 | 122.8° | 120.8° |
| C15 | N7 | C4 | 122.5° | 120.0° |
| N7 | C15 | O1 | 122.8° | 120.0° |
| C15 | N7 | H18 | 118.8° | 120.0° |
| N7 | C4 | C5 | 115.7° | 118.1° |
| N7 | C4 | C2 | 119.9° | 119.5° |
| N7 | C4 | C3 | 122.5° | 121.8° |
| C4 | N7 | H18 | 118.7° | 119.9° |
| C4 | C5 | N1 | 104.1° | 104.6° |
| C5 | C4 | C2 | 118.0° | 118.1° |
| C5 | C4 | C3 | 109.0° | 105.1° |
| C4 | C5 | H8 | 110.8° | 110.4° |
| C4 | C5 | H7 | 110.8° | 110.4° |
| C5 | N1 | C7 | 123.5° | 111.0° |
| C5 | N1 | C6 | 113.8° | 104.2° |
| N1 | C5 | H8 | 110.8° | 110.4° |
| N1 | C5 | H7 | 110.8° | 110.4° |
| C9 | C8 | C7 | 117.8° | 118.4° |
| C8 | C9 | N2 | 123.5° | 119.2° |
| C8 | C9 | H11 | 118.2° | 120.3° |
| C8 | C7 | N1 | 124.2° | 120.5° |
| C8 | C7 | N3 | 120.7° | 119.1° |
| C9 | N2 | C10 | 114.9° | 121.0° |
| N2 | C9 | H11 | 118.2° | 120.4° |
| C2 | C4 | C3 | 59.8° | 59.8° |
| C4 | C2 | C3 | 60.1° | 60.5° |
| C4 | C2 | C1 | 120.8° | 117.4° |
| C4 | C2 | H1 | 113.8° | 117.5° |
| C4 | C3 | C2 | 60.1° | 59.7° |
| C4 | C3 | C6 | 107.8° | 105.0° |
| C4 | C3 | H2 | 118.1° | 121.8° |
| C7 | N1 | C6 | 120.7° | 111.0° |
| N1 | C7 | N3 | 115.1° | 120.5° |
| N1 | C6 | C3 | 105.2° | 104.6° |
| N1 | C6 | H9 | 110.6° | 110.4° |
| N1 | C6 | H10 | 110.5° | 110.5° |
| C7 | N3 | C10 | 115.8° | 120.6° |
| N2 | C10 | N3 | 126.8° | 121.7° |
| N2 | C10 | N4 | 114.5° | 119.2° |
| C3 | C2 | C1 | 123.2° | 117.4° |
| C2 | C3 | C6 | 119.6° | 118.1° |
| C3 | C2 | H1 | 113.9° | 117.5° |
| C2 | C3 | H2 | 118.2° | 119.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C1 | C2 | H1 | 114.3° | 115.5° |
| C3 | C6 | H9 | 110.5° | 110.4° |
| C3 | C6 | H10 | 110.5° | 110.4° |
| C6 | C3 | H2 | 118.4° | 118.1° |
| N3 | C10 | N4 | 118.6° | 119.1° |
| C10 | N4 | C11 | 123.4° | 120.0° |
| C10 | N4 | H12 | 118.3° | 120.0° |
| N4 | C11 | C13 | 130.9° | 126.1° |
| N4 | C11 | C12 | 122.8° | 126.0° |
| C11 | N4 | H12 | 118.3° | 120.0° |
| C13 | C11 | C12 | 106.3° | 107.9° |
| C11 | C13 | N6 | 105.1° | 107.6° |
| C11 | C13 | H14 | 127.4° | 126.2° |
| C11 | C12 | N5 | 110.1° | 108.3° |
| C11 | C12 | H13 | 124.9° | 125.9° |
| C13 | N6 | C14 | 125.1° | 126.0° |
| C13 | N6 | N5 | 112.8° | 107.9° |
| N6 | C13 | H14 | 127.4° | 126.2° |
| C12 | N5 | N6 | 105.6° | 108.4° |
| N5 | C12 | H13 | 124.9° | 125.8° |
| C14 | N6 | N5 | 121.9° | 126.1° |
| N6 | C14 | H16 | 109.5° | 109.5° |
| N6 | C14 | H15 | 109.4° | 109.5° |
| N6 | C14 | H17 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 110.4° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H6 | C1 | H4 | 109.5° | 109.5° |
| H8 | C5 | H7 | 109.5° | 110.5° |
| H16 | C14 | H15 | 109.4° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C18 | F3 | C16 | 141.0° | 145.7° |
| F2 | C18 | F3 | C17 | 146.1° | 145.7° |
| F2 | C18 | C16 | C17 | 113.0° | 107.5° |
| F2 | C18 | C16 | C15 | 141.3° | 145.0° |
| F2 | C18 | C16 | H3 | 6.6° | 0.0° |
| F2 | C18 | C17 | H19 | 2.1° | 0.1° |
| F2 | C18 | C17 | H20 | 143.0° | 145.0° |
| F3 | C18 | C16 | C17 | 110.9° | 107.5° |
| F3 | C18 | C16 | C15 | 5.2° | 0.0° |
| F3 | C18 | C16 | H3 | 142.7° | 145.0° |
| F3 | C18 | C17 | H19 | 138.4° | 145.1° |
| F3 | C18 | C17 | H20 | 2.5° | 0.0° |
| C18 | C16 | C17 | C15 | 108.7° | 107.5° |
| C18 | C16 | C17 | H3 | 106.5° | 107.5° |
| C18 | C16 | C15 | H3 | 147.8° | 145.7° |
| C18 | C16 | C15 | N7 | 149.6° | 180.0° |
| C18 | C16 | C15 | O1 | 31.7° | 0.0° |
| C16 | C18 | C17 | H19 | 109.5° | 107.5° |
| C16 | C18 | C17 | H20 | 109.6° | 107.4° |
| C18 | C17 | H19 | H20 | 144.6° | 145.8° |
| C17 | C16 | C15 | H3 | 144.5° | 145.7° |
| C17 | C16 | C15 | N7 | 142.7° | 111.4° |
| C17 | C16 | C15 | O1 | 36.1° | 68.6° |
| C16 | C17 | H19 | H20 | 144.6° | 145.6° |
| C16 | C15 | N7 | O1 | 178.7° | 180.0° |
| C16 | C15 | N7 | C4 | 167.0° | 180.0° |
| C16 | C15 | N7 | H18 | 13.0° | 0.0° |
| C15 | C16 | C17 | H19 | 141.7° | 145.0° |
| C15 | C16 | C17 | H20 | 0.8° | 0.1° |
| F1 | C8 | C9 | C7 | 179.9° | 180.0° |
| F1 | C8 | C9 | N2 | 177.8° | 180.0° |
| F1 | C8 | C7 | N1 | 7.3° | 0.0° |
| F1 | C8 | C7 | N3 | 173.3° | 180.0° |
| F1 | C8 | C9 | H11 | 2.2° | 0.1° |
| C15 | N7 | C4 | H18 | 180.0° | 179.9° |
| C15 | N7 | C4 | C5 | 104.9° | 46.8° |
| C15 | N7 | C4 | C2 | 103.8° | 109.7° |
| C15 | N7 | C4 | C3 | 32.6° | 179.5° |
| N7 | C15 | C16 | H3 | 1.8° | 34.3° |
| C4 | N7 | C15 | O1 | 11.7° | 0.0° |
| N7 | C4 | C5 | C2 | 151.9° | 156.9° |
| N7 | C4 | C5 | C3 | 142.9° | 139.7° |
| N7 | C4 | C5 | N1 | 140.4° | 115.8° |
| N7 | C4 | C2 | C3 | 112.5° | 111.7° |
| N7 | C4 | C2 | C1 | 134.3° | 140.6° |
| N7 | C4 | C3 | C6 | 137.4° | 137.8° |
| N7 | C4 | C2 | H1 | 7.6° | 4.1° |
| N7 | C4 | C3 | H2 | 0.1° | 0.0° |
| N7 | C4 | C5 | H8 | 21.3° | 2.9° |
| N7 | C4 | C5 | H7 | 100.4° | 125.4° |
| O1 | C15 | C16 | H3 | 179.5° | 145.7° |
| O1 | C15 | N7 | H18 | 168.3° | 180.0° |
| C4 | C5 | N1 | H8 | 119.1° | 118.8° |
| C4 | C5 | N1 | H7 | 119.2° | 118.8° |
| C5 | C4 | C2 | C3 | 96.8° | 91.7° |
| C4 | C5 | N1 | C7 | 165.6° | 159.0° |
| C4 | C5 | N1 | C6 | 1.7° | 39.5° |
| C5 | C4 | C2 | C1 | 16.4° | 15.9° |
| C5 | C4 | C3 | C6 | 2.5° | 0.0° |
| C5 | C4 | C2 | H1 | 158.3° | 160.7° |
| C5 | C4 | C3 | H2 | 140.0° | 137.9° |
| C4 | C5 | H8 | H7 | 122.5° | 122.5° |
| C5 | C4 | N7 | H18 | 75.1° | 133.2° |
| C5 | N1 | C7 | C8 | 8.3° | 180.0° |
| N1 | C5 | C4 | C2 | 67.7° | 87.3° |
| N1 | C5 | C4 | C3 | 2.5° | 23.8° |
| C5 | N1 | C7 | C6 | 162.9° | 115.4° |
| C5 | N1 | C7 | N3 | 171.1° | 0.0° |
| C5 | N1 | C6 | C3 | 0.2° | 39.5° |
| C5 | N1 | C6 | H9 | 119.5° | 79.3° |
| C5 | N1 | C6 | H10 | 119.1° | 158.3° |
| N1 | C5 | H8 | H7 | 122.5° | 122.4° |
| C8 | C9 | N2 | H11 | 180.0° | 179.9° |
| C9 | C8 | C7 | N1 | 172.6° | 180.0° |
| C9 | C8 | C7 | N3 | 6.9° | 0.0° |
| C8 | C9 | N2 | C10 | 2.5° | 0.0° |
| C7 | C8 | C9 | N2 | 2.3° | 0.0° |
| C8 | C7 | N1 | N3 | 179.5° | 180.0° |
| C8 | C7 | N1 | C6 | 171.2° | 64.6° |
| C8 | C7 | N3 | C10 | 6.0° | 0.0° |
| C7 | C8 | C9 | H11 | 177.7° | 180.0° |
| C9 | N2 | C10 | N3 | 3.5° | 0.0° |
| C9 | N2 | C10 | N4 | 179.8° | 180.0° |
| C4 | C2 | C3 | C1 | 109.2° | 107.6° |
| C4 | C2 | C3 | H1 | 104.7° | 107.7° |
| C4 | C2 | C1 | H1 | 141.8° | 145.4° |
| C2 | C4 | C3 | C6 | 114.4° | 114.1° |
| C4 | C2 | C1 | H5 | 180.0° | 66.7° |
| C4 | C2 | C1 | H6 | 60.0° | 173.3° |
| C4 | C2 | C1 | H4 | 60.0° | 53.3° |
| C2 | C4 | C3 | H2 | 108.1° | 108.0° |
| C2 | C4 | C5 | H8 | 173.2° | 154.0° |
| C2 | C4 | C5 | H7 | 51.5° | 31.5° |
| C2 | C4 | N7 | H18 | 76.2° | 70.2° |
| C4 | C3 | C6 | N1 | 1.4° | 23.9° |
| C4 | C3 | C6 | H2 | 137.3° | 139.7° |
| C4 | C3 | C6 | H9 | 117.9° | 94.9° |
| C4 | C3 | C6 | H10 | 120.7° | 142.8° |
| C3 | C4 | C5 | H8 | 121.6° | 142.6° |
| C3 | C4 | C5 | H7 | 116.6° | 94.9° |
| C3 | C4 | N7 | H18 | 147.4° | 0.5° |
| C7 | N1 | C6 | C3 | 164.6° | 159.0° |
| N1 | C7 | N3 | C10 | 173.4° | 180.0° |
| C7 | N1 | C6 | H9 | 76.1° | 40.2° |
| C7 | N1 | C6 | H10 | 45.3° | 82.2° |
| C7 | N1 | C5 | H8 | 75.2° | 82.2° |
| C7 | N1 | C5 | H7 | 46.5° | 40.2° |
| C6 | N1 | C7 | N3 | 8.2° | 115.4° |
| N1 | C6 | C3 | C2 | 63.8° | 87.2° |
| N1 | C6 | C3 | H9 | 119.3° | 118.8° |
| N1 | C6 | C3 | H10 | 119.3° | 118.9° |
| N1 | C6 | H9 | H10 | 122.0° | 122.5° |
| N1 | C6 | C3 | H2 | 138.8° | 115.9° |
| C6 | N1 | C5 | H8 | 120.8° | 158.3° |
| C6 | N1 | C5 | H7 | 117.5° | 79.3° |
| C7 | N3 | C10 | N2 | 0.8° | 0.0° |
| C7 | N3 | C10 | N4 | 175.8° | 180.0° |
| N2 | C10 | N3 | N4 | 176.6° | 180.0° |
| N2 | C10 | N4 | C11 | 163.0° | 0.1° |
| C10 | N2 | C9 | H11 | 177.5° | 180.0° |
| N2 | C10 | N4 | H12 | 17.0° | 180.0° |
| C3 | C2 | C1 | H1 | 145.9° | 145.4° |
| C2 | C3 | C6 | H2 | 157.4° | 156.9° |
| C2 | C3 | C6 | H9 | 176.9° | 31.6° |
| C2 | C3 | C6 | H10 | 55.5° | 153.8° |
| C3 | C2 | C1 | H5 | 107.6° | 135.9° |
| C3 | C2 | C1 | H6 | 12.4° | 104.1° |
| C3 | C2 | C1 | H4 | 132.3° | 15.9° |
| C1 | C2 | C3 | C6 | 14.6° | 16.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H4 | 120.0° | 120.0° |
| C2 | C1 | H6 | H4 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 142.9° | 140.6° |
| C3 | C6 | H9 | H10 | 122.0° | 122.3° |
| C6 | C3 | C2 | H1 | 160.7° | 160.7° |
| N3 | C10 | N4 | C11 | 20.0° | 179.9° |
| N3 | C10 | N4 | H12 | 160.0° | 0.0° |
| C10 | N4 | C11 | H12 | 180.0° | 180.0° |
| C10 | N4 | C11 | C13 | 15.6° | 180.0° |
| C10 | N4 | C11 | C12 | 163.3° | 0.1° |
| N4 | C11 | C13 | C12 | 179.0° | 179.9° |
| N4 | C11 | C13 | N6 | 178.5° | 179.9° |
| N4 | C11 | C12 | N5 | 178.3° | 179.9° |
| N4 | C11 | C13 | H14 | 1.5° | 0.2° |
| N4 | C11 | C12 | H13 | 1.6° | 0.1° |
| C11 | C13 | N6 | H14 | 180.0° | 179.8° |
| C13 | C11 | C12 | N5 | 0.8° | 0.0° |
| C11 | C13 | N6 | C14 | 175.9° | 179.8° |
| C11 | C13 | N6 | N5 | 0.0° | 0.0° |
| C13 | C11 | N4 | H12 | 164.4° | 0.1° |
| C13 | C11 | C12 | H13 | 179.3° | 180.0° |
| C12 | C11 | C13 | N6 | 0.5° | 0.0° |
| C11 | C12 | N5 | H13 | 180.0° | 179.9° |
| C11 | C12 | N5 | N6 | 0.7° | 0.0° |
| C12 | C11 | C13 | H14 | 179.5° | 179.7° |
| C12 | C11 | N4 | H12 | 16.8° | 179.9° |
| C13 | N6 | N5 | C12 | 0.4° | 0.0° |
| C13 | N6 | C14 | N5 | 175.6° | 179.7° |
| C13 | N6 | C14 | H16 | 175.6° | 90.0° |
| C13 | N6 | C14 | H15 | 64.4° | 150.0° |
| C13 | N6 | C14 | H17 | 55.6° | 30.0° |
| C12 | N5 | N6 | C14 | 176.5° | 179.7° |
| C14 | N6 | C13 | H14 | 4.1° | 0.0° |
| N6 | C14 | H16 | H15 | 120.0° | 120.0° |
| N6 | C14 | H16 | H17 | 120.0° | 120.0° |
| N6 | C14 | H15 | H17 | 120.0° | 120.1° |
| N5 | N6 | C13 | H14 | 180.0° | 179.7° |
| N6 | N5 | C12 | H13 | 179.3° | 180.0° |
| N5 | N6 | C14 | H16 | 0.0° | 90.3° |
| N5 | N6 | C14 | H15 | 120.0° | 29.6° |
| N5 | N6 | C14 | H17 | 120.0° | 149.7° |
| H9 | C6 | C3 | H2 | 19.4° | 125.3° |
| H10 | C6 | C3 | H2 | 101.9° | 3.1° |
| H3 | C16 | C17 | H19 | 3.0° | 0.0° |
| H3 | C16 | C17 | H20 | 144.0° | 144.9° |
| H5 | C1 | H6 | H4 | 120.0° | 120.0° |
| H5 | C1 | C2 | H1 | 38.3° | 78.7° |
| H6 | C1 | C2 | H1 | 158.2° | 41.3° |
| H4 | C1 | C2 | H1 | 81.8° | 161.3° |
| H1 | C2 | C3 | H2 | 3.2° | 4.1° |
| H16 | C14 | H15 | H17 | 120.0° | 119.9° |
