R5D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C19 | trip | 1.14Å | 1.16Å | |
| C19 | C18 | sing | 1.47Å | 1.43Å | |
| C18 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| F1 | C8 | sing | 1.35Å | 1.33Å | |
| N7 | C15 | sing | 1.35Å | 1.39Å | |
| N7 | C13 | sing | 1.47Å | 1.42Å | |
| C15 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | C13 | sing | 1.54Å | 1.53Å | |
| C14 | N6 | sing | 1.49Å | 1.48Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.54Å | 1.52Å | |
| N6 | C9 | sing | 1.39Å | 1.38Å | |
| N6 | C10 | sing | 1.49Å | 1.49Å | |
| C9 | N5 | doub | 1.33Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N4 | C6 | doub | 1.33Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.54Å | 1.51Å | |
| N5 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| C6 | N3 | sing | 1.39Å | 1.39Å | |
| N3 | C2 | sing | 1.41Å | 1.40Å | |
| C2 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | N2 | doub | 1.31Å | 1.36Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C4 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| O1 | C5 | sing | 1.43Å | 1.39Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| N7 | H19 | sing | 0.97Å | 1.00Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C19 | C18 | 179.2° | 180.0° |
| C19 | C18 | C16 | 116.4° | 117.5° |
| C19 | C18 | C17 | 118.9° | 117.5° |
| C19 | C18 | H3 | 117.5° | 115.6° |
| C16 | C18 | C17 | 59.8° | 60.0° |
| C18 | C16 | C17 | 59.7° | 60.0° |
| C18 | C16 | C15 | 115.4° | 117.5° |
| C16 | C18 | H3 | 115.6° | 117.5° |
| C18 | C16 | H2 | 117.2° | 117.4° |
| C18 | C17 | C16 | 60.5° | 60.0° |
| C17 | C18 | H3 | 115.9° | 117.5° |
| C18 | C17 | H20 | 119.9° | 117.5° |
| C18 | C17 | H21 | 119.9° | 117.5° |
| C17 | C16 | C15 | 116.4° | 117.5° |
| C17 | C16 | H2 | 117.4° | 117.5° |
| C16 | C17 | H20 | 119.9° | 117.5° |
| C16 | C17 | H21 | 119.9° | 117.5° |
| C16 | C15 | N7 | 116.2° | 120.0° |
| C16 | C15 | O2 | 121.8° | 120.0° |
| C15 | C16 | H2 | 117.8° | 115.6° |
| F1 | C8 | C7 | 119.3° | 120.8° |
| F1 | C8 | C9 | 122.7° | 120.8° |
| C15 | N7 | C13 | 120.8° | 120.0° |
| N7 | C15 | O2 | 122.0° | 120.0° |
| C15 | N7 | H19 | 119.6° | 120.0° |
| N7 | C13 | C14 | 117.6° | 118.2° |
| N7 | C13 | C12 | 120.0° | 119.5° |
| N7 | C13 | C11 | 123.3° | 121.8° |
| C13 | N7 | H19 | 119.6° | 120.0° |
| C13 | C14 | N6 | 103.9° | 104.6° |
| C14 | C13 | C12 | 114.0° | 118.1° |
| C14 | C13 | C11 | 109.3° | 105.1° |
| C13 | C14 | H17 | 110.8° | 110.4° |
| C13 | C14 | H18 | 110.8° | 110.5° |
| C14 | N6 | C9 | 123.7° | 111.0° |
| C14 | N6 | C10 | 113.7° | 104.2° |
| N6 | C14 | H17 | 110.8° | 110.4° |
| N6 | C14 | H18 | 110.9° | 110.4° |
| C7 | C8 | C9 | 118.0° | 118.5° |
| C8 | C7 | N4 | 123.5° | 119.3° |
| C8 | C7 | H12 | 118.2° | 120.4° |
| C8 | C9 | N6 | 124.5° | 120.5° |
| C8 | C9 | N5 | 120.4° | 119.0° |
| C7 | N4 | C6 | 114.7° | 120.9° |
| N4 | C7 | H12 | 118.2° | 120.3° |
| C12 | C13 | C11 | 59.7° | 59.7° |
| C13 | C12 | C11 | 59.9° | 60.5° |
| C13 | C12 | H16 | 120.0° | 117.5° |
| C13 | C12 | H15 | 120.0° | 117.4° |
| C13 | C11 | C12 | 60.3° | 59.7° |
| C13 | C11 | C10 | 107.6° | 105.0° |
| C13 | C11 | H1 | 119.0° | 121.8° |
| C9 | N6 | C10 | 120.5° | 111.0° |
| N6 | C9 | N5 | 115.1° | 120.5° |
| N6 | C10 | C11 | 105.2° | 104.6° |
| N6 | C10 | H14 | 110.5° | 110.4° |
| N6 | C10 | H13 | 110.5° | 110.4° |
| C9 | N5 | C6 | 116.0° | 120.6° |
| C12 | C11 | C10 | 117.3° | 118.1° |
| C12 | C11 | H1 | 119.0° | 120.2° |
| C11 | C12 | H16 | 120.0° | 117.5° |
| C11 | C12 | H15 | 120.0° | 117.5° |
| N4 | C6 | N5 | 126.8° | 121.7° |
| N4 | C6 | N3 | 114.7° | 119.1° |
| C11 | C10 | H14 | 110.5° | 110.4° |
| C11 | C10 | H13 | 110.5° | 110.5° |
| C10 | C11 | H1 | 119.0° | 117.6° |
| N5 | C6 | N3 | 118.4° | 119.2° |
| C6 | N3 | C2 | 123.9° | 120.0° |
| C6 | N3 | H11 | 118.0° | 119.9° |
| N3 | C2 | C3 | 131.2° | 126.1° |
| N3 | C2 | C1 | 122.4° | 126.1° |
| C2 | N3 | H11 | 118.0° | 120.0° |
| C3 | C2 | C1 | 106.4° | 107.8° |
| C2 | C3 | N1 | 105.2° | 107.5° |
| C2 | C3 | H5 | 127.4° | 126.3° |
| C2 | C1 | N2 | 109.9° | 108.4° |
| C2 | C1 | H4 | 125.0° | 125.8° |
| C3 | N1 | N2 | 112.7° | 107.9° |
| C3 | N1 | C4 | 126.4° | 126.1° |
| N1 | C3 | H5 | 127.4° | 126.2° |
| C1 | N2 | N1 | 105.8° | 108.3° |
| N2 | C1 | H4 | 125.1° | 125.8° |
| N2 | N1 | C4 | 120.8° | 126.1° |
| N1 | C4 | C5 | 111.3° | 109.5° |
| N1 | C4 | H7 | 109.0° | 109.5° |
| N1 | C4 | H6 | 109.0° | 109.5° |
| C4 | C5 | O1 | 111.5° | 109.5° |
| C5 | C4 | H7 | 109.0° | 109.4° |
| C5 | C4 | H6 | 109.0° | 109.4° |
| C4 | C5 | H8 | 109.0° | 109.4° |
| C4 | C5 | H9 | 108.9° | 109.5° |
| O1 | C5 | H8 | 109.0° | 109.4° |
| O1 | C5 | H9 | 109.0° | 109.5° |
| C5 | O1 | H10 | 109.5° | 114.0° |
| H7 | C4 | H6 | 109.5° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H14 | C10 | H13 | 109.5° | 110.4° |
| H16 | C12 | H15 | 109.5° | 115.5° |
| H17 | C14 | H18 | 109.5° | 110.5° |
| H20 | C17 | H21 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C19 | C18 | C16 | 75.3° | 20.2° |
| N8 | C19 | C18 | C17 | 143.7° | 48.4° |
| N8 | C19 | C18 | H3 | 68.2° | 165.9° |
| C19 | C18 | C16 | C17 | 109.5° | 107.5° |
| C19 | C18 | C16 | H3 | 144.2° | 145.1° |
| C19 | C18 | C17 | H3 | 148.6° | 145.0° |
| C19 | C18 | C16 | C15 | 143.4° | 145.0° |
| C19 | C18 | C16 | H2 | 2.2° | 0.0° |
| C19 | C18 | C17 | H20 | 4.2° | 0.0° |
| C19 | C18 | C17 | H21 | 144.9° | 145.0° |
| C16 | C18 | C17 | H3 | 105.9° | 107.5° |
| C18 | C16 | C17 | C15 | 105.4° | 107.5° |
| C18 | C16 | C17 | H2 | 107.0° | 107.4° |
| C18 | C16 | C15 | H2 | 145.4° | 145.7° |
| C18 | C16 | C15 | N7 | 158.0° | 179.9° |
| C18 | C16 | C15 | O2 | 22.7° | 0.0° |
| C16 | C18 | C17 | H20 | 109.7° | 107.5° |
| C16 | C18 | C17 | H21 | 109.6° | 107.5° |
| C18 | C17 | H20 | H21 | 144.4° | 145.7° |
| C17 | C16 | C15 | H2 | 147.4° | 145.7° |
| C17 | C16 | C15 | N7 | 134.8° | 111.4° |
| C17 | C16 | C15 | O2 | 44.5° | 68.6° |
| C16 | C17 | H20 | H21 | 144.5° | 145.7° |
| C16 | C15 | N7 | O2 | 179.3° | 180.0° |
| C16 | C15 | N7 | C13 | 173.6° | 180.0° |
| C15 | C16 | C18 | H3 | 0.7° | 0.0° |
| C16 | C15 | N7 | H19 | 6.4° | 0.1° |
| C15 | C16 | C17 | H20 | 145.0° | 145.0° |
| C15 | C16 | C17 | H21 | 4.3° | 0.0° |
| F1 | C8 | C7 | C9 | 180.0° | 180.0° |
| F1 | C8 | C7 | N4 | 176.7° | 180.0° |
| F1 | C8 | C9 | N6 | 7.8° | 0.2° |
| F1 | C8 | C9 | N5 | 172.6° | 179.5° |
| F1 | C8 | C7 | H12 | 3.4° | 0.3° |
| C15 | N7 | C13 | H19 | 180.0° | 179.9° |
| C15 | N7 | C13 | C14 | 95.2° | 46.7° |
| C15 | N7 | C13 | C12 | 118.5° | 109.8° |
| C15 | N7 | C13 | C11 | 47.0° | 179.5° |
| N7 | C15 | C16 | H2 | 12.6° | 34.3° |
| C13 | N7 | C15 | O2 | 5.7° | 0.1° |
| N7 | C13 | C14 | C12 | 148.2° | 156.8° |
| N7 | C13 | C14 | C11 | 147.2° | 139.8° |
| N7 | C13 | C14 | N6 | 145.1° | 115.9° |
| N7 | C13 | C12 | C11 | 113.5° | 111.8° |
| N7 | C13 | C11 | C10 | 140.1° | 137.9° |
| N7 | C13 | C11 | H1 | 0.8° | 1.0° |
| N7 | C13 | C12 | H16 | 137.1° | 140.6° |
| N7 | C13 | C12 | H15 | 4.0° | 4.1° |
| N7 | C13 | C14 | H17 | 26.0° | 2.8° |
| N7 | C13 | C14 | H18 | 95.8° | 125.3° |
| O2 | C15 | C16 | H2 | 168.1° | 145.7° |
| O2 | C15 | N7 | H19 | 174.3° | 180.0° |
| C13 | C14 | N6 | H17 | 119.1° | 118.8° |
| C13 | C14 | N6 | H18 | 119.1° | 118.8° |
| C14 | C13 | C12 | C11 | 99.1° | 91.7° |
| C13 | C14 | N6 | C9 | 162.2° | 159.1° |
| C13 | C14 | N6 | C10 | 1.5° | 39.5° |
| C14 | C13 | C11 | C10 | 4.8° | 0.0° |
| C14 | C13 | C11 | H1 | 144.1° | 137.0° |
| C14 | C13 | C12 | H16 | 10.3° | 15.9° |
| C14 | C13 | C12 | H15 | 151.4° | 160.6° |
| C13 | C14 | H17 | H18 | 122.6° | 122.5° |
| C14 | C13 | N7 | H19 | 84.7° | 133.2° |
| C14 | N6 | C9 | C8 | 6.1° | 176.0° |
| N6 | C14 | C13 | C12 | 66.7° | 87.3° |
| N6 | C14 | C13 | C11 | 2.1° | 23.9° |
| C14 | N6 | C9 | C10 | 162.6° | 115.4° |
| C14 | N6 | C9 | N5 | 173.6° | 4.7° |
| C14 | N6 | C10 | C11 | 4.4° | 39.5° |
| C14 | N6 | C10 | H14 | 114.9° | 158.2° |
| C14 | N6 | C10 | H13 | 123.7° | 79.4° |
| N6 | C14 | H17 | H18 | 122.6° | 122.4° |
| C8 | C7 | N4 | H12 | 180.0° | 179.7° |
| C7 | C8 | C9 | N6 | 172.3° | 179.7° |
| C7 | C8 | C9 | N5 | 7.4° | 0.5° |
| C8 | C7 | N4 | C6 | 2.2° | 0.2° |
| C9 | C8 | C7 | N4 | 3.3° | 0.0° |
| C8 | C9 | N6 | N5 | 179.7° | 179.3° |
| C8 | C9 | N6 | C10 | 168.7° | 60.6° |
| C8 | C9 | N5 | C6 | 5.6° | 0.7° |
| C9 | C8 | C7 | H12 | 176.7° | 179.7° |
| C7 | N4 | C6 | N5 | 4.2° | 0.0° |
| C7 | N4 | C6 | N3 | 178.3° | 179.9° |
| C13 | C12 | C11 | H16 | 109.4° | 107.7° |
| C13 | C12 | C11 | H15 | 109.5° | 107.6° |
| C12 | C13 | C11 | C10 | 111.9° | 114.1° |
| C12 | C13 | C11 | H1 | 108.8° | 108.9° |
| C13 | C12 | H16 | H15 | 144.8° | 145.4° |
| C12 | C13 | C14 | H17 | 174.2° | 154.0° |
| C12 | C13 | C14 | H18 | 52.4° | 31.5° |
| C12 | C13 | N7 | H19 | 61.5° | 70.3° |
| C13 | C11 | C10 | N6 | 5.5° | 23.8° |
| C13 | C11 | C10 | H1 | 139.2° | 139.1° |
| C13 | C11 | C10 | H14 | 113.9° | 142.6° |
| C13 | C11 | C10 | H13 | 124.8° | 95.0° |
| C11 | C13 | C14 | H17 | 121.2° | 142.6° |
| C11 | C13 | C14 | H18 | 117.0° | 94.9° |
| C11 | C13 | N7 | H19 | 133.0° | 0.4° |
| C9 | N6 | C10 | C11 | 159.9° | 159.1° |
| N6 | C9 | N5 | C6 | 174.1° | 180.0° |
| C9 | N6 | C10 | H14 | 80.8° | 82.2° |
| C9 | N6 | C10 | H13 | 40.5° | 40.2° |
| C9 | N6 | C14 | H17 | 78.7° | 82.2° |
| C9 | N6 | C14 | H18 | 43.1° | 40.2° |
| C10 | N6 | C9 | N5 | 11.0° | 120.1° |
| N6 | C10 | C11 | C12 | 59.7° | 87.2° |
| N6 | C10 | C11 | H14 | 119.3° | 118.7° |
| N6 | C10 | C11 | H13 | 119.3° | 118.8° |
| N6 | C10 | H14 | H13 | 122.0° | 122.4° |
| N6 | C10 | C11 | H1 | 144.7° | 115.3° |
| C10 | N6 | C14 | H17 | 117.6° | 158.3° |
| C10 | N6 | C14 | H18 | 120.6° | 79.3° |
| C9 | N5 | C6 | N4 | 0.3° | 0.5° |
| C9 | N5 | C6 | N3 | 177.7° | 179.4° |
| C12 | C11 | C10 | H1 | 155.6° | 157.5° |
| C12 | C11 | C10 | H14 | 179.0° | 154.1° |
| C12 | C11 | C10 | H13 | 59.6° | 31.6° |
| C11 | C12 | H16 | H15 | 144.8° | 145.4° |
| N4 | C6 | N5 | N3 | 177.4° | 180.0° |
| N4 | C6 | N3 | C2 | 165.1° | 0.0° |
| N4 | C6 | N3 | H11 | 14.9° | 179.6° |
| C6 | N4 | C7 | H12 | 177.8° | 180.0° |
| C11 | C10 | H14 | H13 | 122.0° | 122.5° |
| C10 | C11 | C12 | H16 | 13.8° | 16.0° |
| C10 | C11 | C12 | H15 | 154.9° | 160.7° |
| N5 | C6 | N3 | C2 | 17.3° | 180.0° |
| N5 | C6 | N3 | H11 | 162.8° | 0.4° |
| C6 | N3 | C2 | H11 | 180.0° | 179.6° |
| C6 | N3 | C2 | C3 | 19.6° | 179.7° |
| C6 | N3 | C2 | C1 | 161.1° | 0.3° |
| N3 | C2 | C3 | C1 | 179.4° | 180.0° |
| N3 | C2 | C3 | N1 | 179.4° | 180.0° |
| N3 | C2 | C1 | N2 | 179.8° | 180.0° |
| N3 | C2 | C1 | H4 | 0.2° | 0.0° |
| N3 | C2 | C3 | H5 | 0.6° | 0.0° |
| C2 | C3 | N1 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | N2 | 0.3° | 0.0° |
| C2 | C3 | N1 | N2 | 1.8° | 0.0° |
| C2 | C3 | N1 | C4 | 177.2° | 180.0° |
| C3 | C2 | N3 | H11 | 160.5° | 0.1° |
| C3 | C2 | C1 | H4 | 179.7° | 180.0° |
| C1 | C2 | C3 | N1 | 1.2° | 0.0° |
| C2 | C1 | N2 | H4 | 180.0° | 180.0° |
| C2 | C1 | N2 | N1 | 0.8° | 0.0° |
| C1 | C2 | N3 | H11 | 18.9° | 179.9° |
| C1 | C2 | C3 | H5 | 178.9° | 179.9° |
| C3 | N1 | N2 | C1 | 1.6° | 0.0° |
| C3 | N1 | N2 | C4 | 175.7° | 180.0° |
| C3 | N1 | C4 | C5 | 87.6° | 125.0° |
| C3 | N1 | C4 | H7 | 32.7° | 115.0° |
| C3 | N1 | C4 | H6 | 152.2° | 5.0° |
| C1 | N2 | N1 | C4 | 177.3° | 180.0° |
| N2 | N1 | C4 | C5 | 87.5° | 55.0° |
| N2 | N1 | C4 | H7 | 152.2° | 65.0° |
| N2 | N1 | C4 | H6 | 32.8° | 175.0° |
| N1 | N2 | C1 | H4 | 179.2° | 180.0° |
| N2 | N1 | C3 | H5 | 178.3° | 179.9° |
| N1 | C4 | C5 | H7 | 120.2° | 120.0° |
| N1 | C4 | C5 | H6 | 120.3° | 120.0° |
| N1 | C4 | C5 | O1 | 68.4° | 180.0° |
| N1 | C4 | H7 | H6 | 119.2° | 120.1° |
| C4 | N1 | C3 | H5 | 2.8° | 0.0° |
| N1 | C4 | C5 | H8 | 171.3° | 60.0° |
| N1 | C4 | C5 | H9 | 51.9° | 60.0° |
| C4 | C5 | O1 | H8 | 120.3° | 120.0° |
| C4 | C5 | O1 | H9 | 120.3° | 120.0° |
| C5 | C4 | H7 | H6 | 119.2° | 119.9° |
| C4 | C5 | H8 | H9 | 119.1° | 120.0° |
| C4 | C5 | O1 | H10 | 180.0° | 180.0° |
| O1 | C5 | C4 | H7 | 51.8° | 60.0° |
| O1 | C5 | C4 | H6 | 171.3° | 60.0° |
| O1 | C5 | H8 | H9 | 119.1° | 120.0° |
| H7 | C4 | C5 | H8 | 68.5° | 179.9° |
| H7 | C4 | C5 | H9 | 172.1° | 60.1° |
| H6 | C4 | C5 | H8 | 51.0° | 60.0° |
| H6 | C4 | C5 | H9 | 68.4° | 180.0° |
| H3 | C18 | C16 | H2 | 146.3° | 145.1° |
| H3 | C18 | C17 | H20 | 144.4° | 145.0° |
| H3 | C18 | C17 | H21 | 3.7° | 0.0° |
| H2 | C16 | C17 | H20 | 2.6° | 0.0° |
| H2 | C16 | C17 | H21 | 143.3° | 145.0° |
| H8 | C5 | O1 | H10 | 59.7° | 60.0° |
| H9 | C5 | O1 | H10 | 59.7° | 60.0° |
| H14 | C10 | C11 | H1 | 25.4° | 3.5° |
| H13 | C10 | C11 | H1 | 96.0° | 125.9° |
| H1 | C11 | C12 | H16 | 141.8° | 140.9° |
| H1 | C11 | C12 | H15 | 0.7° | 3.8° |
