17R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | N2 | sing | 1.47Å | 1.50Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C14 | sing | 1.40Å | 1.39Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N2 | sing | 1.47Å | 1.49Å | |
| N2 | S1 | sing | 1.66Å | 1.71Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | C6 | sing | 1.76Å | 1.77Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N3 | sing | 1.40Å | 1.42Å | Aromatic |
| N3 | C12 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| C12 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | C13 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | N5 | doub | 1.31Å | 1.33Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | F4 | sing | 1.35Å | 1.34Å | |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C20 | F1 | sing | 1.40Å | 1.36Å | |
| C20 | F2 | sing | 1.40Å | 1.36Å | |
| C20 | F3 | sing | 1.40Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.2° | 109.6° |
| C1 | C2 | N2 | 110.3° | 109.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.6° |
| C3 | C2 | N2 | 111.2° | 108.5° |
| C2 | C3 | N1 | 114.5° | 109.4° |
| C3 | C2 | H2 | 107.4° | 109.7° |
| C2 | C3 | H3 | 107.8° | 109.5° |
| C2 | C3 | H3A | 106.7° | 109.5° |
| C2 | N2 | C5 | 112.7° | 118.3° |
| C2 | N2 | S1 | 123.1° | 120.9° |
| N2 | C2 | H2 | 108.3° | 109.8° |
| C3 | N1 | C4 | 118.8° | 111.3° |
| C3 | N1 | C14 | 115.1° | 111.0° |
| N1 | C3 | H3 | 107.8° | 109.5° |
| N1 | C3 | H3A | 106.7° | 109.5° |
| C4 | N1 | C14 | 114.2° | 111.0° |
| N1 | C4 | C5 | 111.5° | 109.3° |
| N1 | C4 | H4 | 108.8° | 109.5° |
| N1 | C4 | H4A | 108.4° | 109.5° |
| N1 | C14 | C15 | 122.0° | 120.0° |
| N1 | C14 | C19 | 118.9° | 120.1° |
| C4 | C5 | N2 | 108.3° | 108.6° |
| C5 | C4 | H4 | 108.8° | 109.5° |
| C5 | C4 | H4A | 108.4° | 109.5° |
| C4 | C5 | H5 | 109.9° | 109.6° |
| C4 | C5 | H5A | 110.2° | 109.6° |
| C5 | N2 | S1 | 119.5° | 120.9° |
| N2 | C5 | H5 | 109.9° | 109.6° |
| N2 | C5 | H5A | 110.2° | 109.7° |
| N2 | S1 | O1 | 109.2° | 106.4° |
| N2 | S1 | O2 | 106.6° | 106.4° |
| N2 | S1 | C6 | 106.1° | 107.2° |
| O1 | S1 | O2 | 120.2° | 123.1° |
| O1 | S1 | C6 | 105.9° | 106.4° |
| O2 | S1 | C6 | 108.1° | 106.4° |
| S1 | C6 | C7 | 117.3° | 120.0° |
| S1 | C6 | C11 | 121.0° | 120.0° |
| C7 | C6 | C11 | 121.7° | 120.1° |
| C6 | C7 | C8 | 119.4° | 120.1° |
| C6 | C7 | H7 | 120.3° | 120.0° |
| C6 | C11 | C10 | 118.5° | 119.9° |
| C6 | C11 | H11 | 120.7° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.1° |
| C8 | C7 | H7 | 120.3° | 119.9° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.4° | 119.9° |
| C9 | C8 | H8 | 120.0° | 119.9° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C9 | C10 | N3 | 118.3° | 120.0° |
| C10 | C9 | H9 | 119.8° | 120.1° |
| C11 | C10 | N3 | 121.8° | 120.1° |
| C10 | C11 | H11 | 120.7° | 120.1° |
| C10 | N3 | C12 | 129.9° | 126.9° |
| C10 | N3 | N5 | 121.8° | 126.8° |
| C12 | N3 | N5 | 108.3° | 106.3° |
| N3 | C12 | N4 | 111.1° | 108.0° |
| N3 | C12 | H12 | 124.4° | 126.0° |
| N3 | N5 | C13 | 102.9° | 106.8° |
| C12 | N4 | C13 | 102.5° | 109.8° |
| N4 | C12 | H12 | 124.5° | 126.0° |
| N4 | C13 | N5 | 115.3° | 109.0° |
| N4 | C13 | H13 | 122.4° | 125.5° |
| N5 | C13 | H13 | 122.4° | 125.5° |
| C15 | C14 | C19 | 119.2° | 119.9° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C14 | C15 | H15 | 119.3° | 120.0° |
| C14 | C19 | C18 | 119.4° | 120.0° |
| C14 | C19 | C20 | 119.1° | 120.0° |
| C15 | C16 | C17 | 118.8° | 120.0° |
| C16 | C15 | H15 | 119.3° | 120.0° |
| C15 | C16 | H16 | 120.6° | 120.0° |
| C16 | C17 | C18 | 121.1° | 120.1° |
| C16 | C17 | F4 | 119.7° | 120.0° |
| C17 | C16 | H16 | 120.6° | 120.0° |
| C18 | C17 | F4 | 119.2° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | C20 | 121.5° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C19 | C20 | F1 | 112.7° | 109.4° |
| C19 | C20 | F2 | 114.7° | 109.4° |
| C19 | C20 | F3 | 114.2° | 109.5° |
| F1 | C20 | F2 | 104.2° | 109.5° |
| F1 | C20 | F3 | 106.2° | 109.5° |
| F2 | C20 | F3 | 103.9° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H3 | C3 | H3A | 113.5° | 109.5° |
| H4 | C4 | H4A | 111.1° | 109.5° |
| H5 | C5 | H5A | 108.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N2 | 123.3° | 119.7° |
| C1 | C2 | C3 | H2 | 118.3° | 120.4° |
| C1 | C2 | N2 | H2 | 118.4° | 120.5° |
| C1 | C2 | C3 | N1 | 84.1° | 65.9° |
| C1 | C2 | N2 | C5 | 69.3° | 68.5° |
| C1 | C2 | N2 | S1 | 86.3° | 111.5° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 35.9° | 54.1° |
| C1 | C2 | C3 | H3A | 158.1° | 174.2° |
| C3 | C2 | N2 | H2 | 117.8° | 119.8° |
| C2 | C3 | N1 | H3 | 120.0° | 119.9° |
| C2 | C3 | N1 | H3A | 117.8° | 120.0° |
| C2 | C3 | N1 | C4 | 36.4° | 63.1° |
| C2 | C3 | N1 | C14 | 177.3° | 172.7° |
| C3 | C2 | N2 | C5 | 54.5° | 51.2° |
| C3 | C2 | N2 | S1 | 149.9° | 128.8° |
| C3 | C2 | C1 | H1 | 36.1° | 60.0° |
| C3 | C2 | C1 | H1A | 156.1° | 180.0° |
| C3 | C2 | C1 | H1B | 83.9° | 60.0° |
| C2 | C3 | H3 | H3A | 117.9° | 120.1° |
| N2 | C2 | C3 | N1 | 39.2° | 53.8° |
| C2 | N2 | C5 | C4 | 63.1° | 51.2° |
| C2 | N2 | C5 | S1 | 156.6° | 180.0° |
| C2 | N2 | S1 | O1 | 169.7° | 156.5° |
| C2 | N2 | S1 | O2 | 59.0° | 23.6° |
| C2 | N2 | S1 | C6 | 56.0° | 90.0° |
| N2 | C2 | C1 | H1 | 87.7° | 59.0° |
| N2 | C2 | C1 | H1A | 32.3° | 61.0° |
| N2 | C2 | C1 | H1B | 152.3° | 179.1° |
| N2 | C2 | C3 | H3 | 159.2° | 173.8° |
| N2 | C2 | C3 | H3A | 78.6° | 66.1° |
| C2 | N2 | C5 | H5 | 56.9° | 68.6° |
| C2 | N2 | C5 | H5A | 176.4° | 170.9° |
| C3 | N1 | C4 | C14 | 141.2° | 124.2° |
| C3 | N1 | C4 | C5 | 44.8° | 63.1° |
| C3 | N1 | C14 | C15 | 64.0° | 60.0° |
| C3 | N1 | C14 | C19 | 116.1° | 120.3° |
| N1 | C3 | C2 | H2 | 157.5° | 173.7° |
| N1 | C3 | H3 | H3A | 118.0° | 120.1° |
| C3 | N1 | C4 | H4 | 164.8° | 176.9° |
| C3 | N1 | C4 | H4A | 74.3° | 56.9° |
| N1 | C4 | C5 | H4 | 120.0° | 120.0° |
| N1 | C4 | C5 | H4A | 119.2° | 119.9° |
| N1 | C4 | C5 | N2 | 55.9° | 53.8° |
| C4 | N1 | C14 | C15 | 78.6° | 64.4° |
| C4 | N1 | C14 | C19 | 101.3° | 115.4° |
| C4 | N1 | C3 | H3 | 156.4° | 177.0° |
| C4 | N1 | C3 | H3A | 81.4° | 56.9° |
| N1 | C4 | H4 | H4A | 119.2° | 120.1° |
| N1 | C4 | C5 | H5 | 64.1° | 65.9° |
| N1 | C4 | C5 | H5A | 176.4° | 173.5° |
| C14 | N1 | C4 | C5 | 174.0° | 172.7° |
| N1 | C14 | C15 | C19 | 179.9° | 179.8° |
| N1 | C14 | C15 | C16 | 179.9° | 180.0° |
| N1 | C14 | C19 | C18 | 179.9° | 179.7° |
| N1 | C14 | C19 | C20 | 0.0° | 0.0° |
| C14 | N1 | C3 | H3 | 62.8° | 52.8° |
| C14 | N1 | C3 | H3A | 59.5° | 67.3° |
| C14 | N1 | C4 | H4 | 54.0° | 52.7° |
| C14 | N1 | C4 | H4A | 66.8° | 67.3° |
| N1 | C14 | C15 | H15 | 0.1° | 0.1° |
| C4 | C5 | N2 | H5 | 120.0° | 119.7° |
| C4 | C5 | N2 | H5A | 120.5° | 119.7° |
| C4 | C5 | N2 | S1 | 140.4° | 128.8° |
| C5 | C4 | H4 | H4A | 119.2° | 120.0° |
| C4 | C5 | H5 | H5A | 120.5° | 120.4° |
| C5 | N2 | S1 | O1 | 15.7° | 23.5° |
| C5 | N2 | S1 | O2 | 147.0° | 156.4° |
| C5 | N2 | S1 | C6 | 98.0° | 90.0° |
| C5 | N2 | C2 | H2 | 172.3° | 171.0° |
| N2 | C5 | C4 | H4 | 175.9° | 173.8° |
| N2 | C5 | C4 | H4A | 63.2° | 66.1° |
| N2 | C5 | H5 | H5A | 120.5° | 120.5° |
| N2 | S1 | O1 | O2 | 123.5° | 123.0° |
| N2 | S1 | O1 | C6 | 113.9° | 114.1° |
| N2 | S1 | O2 | C6 | 113.7° | 114.1° |
| N2 | S1 | C6 | C7 | 130.0° | 90.0° |
| N2 | S1 | C6 | C11 | 50.0° | 90.3° |
| S1 | N2 | C2 | H2 | 32.1° | 9.0° |
| S1 | N2 | C5 | H5 | 99.6° | 111.4° |
| S1 | N2 | C5 | H5A | 19.9° | 9.1° |
| O1 | S1 | O2 | C6 | 121.5° | 122.9° |
| O1 | S1 | C6 | C7 | 114.0° | 23.5° |
| O1 | S1 | C6 | C11 | 66.0° | 156.2° |
| O2 | S1 | C6 | C7 | 16.0° | 156.4° |
| O2 | S1 | C6 | C11 | 164.0° | 23.3° |
| S1 | C6 | C7 | C11 | 180.0° | 179.7° |
| S1 | C6 | C7 | C8 | 179.7° | 180.0° |
| S1 | C6 | C11 | C10 | 179.7° | 179.7° |
| S1 | C6 | C7 | H7 | 0.3° | 0.0° |
| S1 | C6 | C11 | H11 | 0.3° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C6 | C11 | C10 | 0.3° | 0.6° |
| C6 | C7 | C8 | H8 | 179.3° | 180.0° |
| C7 | C6 | C11 | H11 | 179.7° | 179.8° |
| C11 | C6 | C7 | C8 | 0.3° | 0.3° |
| C6 | C11 | C10 | C9 | 0.6° | 0.6° |
| C6 | C11 | C10 | H11 | 180.0° | 179.7° |
| C6 | C11 | C10 | N3 | 179.5° | 179.7° |
| C11 | C6 | C7 | H7 | 179.7° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.0° | 0.0° |
| C7 | C8 | C9 | H9 | 179.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.3° |
| C8 | C9 | C10 | N3 | 179.9° | 180.0° |
| C9 | C8 | C7 | H7 | 179.3° | 180.0° |
| C9 | C10 | C11 | N3 | 178.9° | 179.7° |
| C9 | C10 | N3 | C12 | 179.1° | 4.9° |
| C9 | C10 | N3 | N5 | 0.5° | 175.3° |
| C10 | C9 | C8 | H8 | 179.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.5° | 179.8° |
| C11 | C10 | N3 | C12 | 1.9° | 174.8° |
| C11 | C10 | N3 | N5 | 178.4° | 5.0° |
| C11 | C10 | C9 | H9 | 179.1° | 179.7° |
| C10 | N3 | C12 | N5 | 179.7° | 179.8° |
| C10 | N3 | C12 | N4 | 179.8° | 179.9° |
| C10 | N3 | N5 | C13 | 179.8° | 179.8° |
| N3 | C10 | C9 | H9 | 0.1° | 0.0° |
| N3 | C10 | C11 | H11 | 0.5° | 0.1° |
| C10 | N3 | C12 | H12 | 0.2° | 0.0° |
| N3 | C12 | N4 | H12 | 180.0° | 180.0° |
| N3 | C12 | N4 | C13 | 0.1° | 0.0° |
| C12 | N3 | N5 | C13 | 0.1° | 0.4° |
| N5 | N3 | C12 | N4 | 0.1° | 0.2° |
| N3 | N5 | C13 | N4 | 0.0° | 0.4° |
| N5 | N3 | C12 | H12 | 179.9° | 179.8° |
| N3 | N5 | C13 | H13 | 180.0° | 179.9° |
| C12 | N4 | C13 | N5 | 0.0° | 0.2° |
| C12 | N4 | C13 | H13 | 180.0° | 180.0° |
| N4 | C13 | N5 | H13 | 180.0° | 179.7° |
| C13 | N4 | C12 | H12 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C19 | C18 | 0.0° | 0.5° |
| C15 | C14 | C19 | C20 | 180.0° | 179.8° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.0° | 0.2° |
| C14 | C19 | C18 | C17 | 0.0° | 0.6° |
| C14 | C19 | C18 | C20 | 180.0° | 179.7° |
| C14 | C19 | C20 | F1 | 53.6° | 180.0° |
| C14 | C19 | C20 | F2 | 172.6° | 60.0° |
| C14 | C19 | C20 | F3 | 67.7° | 60.0° |
| C19 | C14 | C15 | H15 | 180.0° | 179.8° |
| C14 | C19 | C18 | H18 | 180.0° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | F4 | 179.8° | 179.9° |
| C16 | C17 | C18 | F4 | 179.7° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C17 | C16 | C15 | H15 | 179.9° | 179.9° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 180.0° | 179.7° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| F4 | C17 | C18 | C19 | 179.8° | 179.8° |
| F4 | C17 | C16 | H16 | 0.2° | 0.0° |
| F4 | C17 | C18 | H18 | 0.2° | 0.1° |
| C18 | C19 | C20 | F1 | 126.4° | 0.3° |
| C18 | C19 | C20 | F2 | 7.4° | 120.3° |
| C18 | C19 | C20 | F3 | 112.3° | 119.7° |
| C19 | C20 | F1 | F2 | 124.9° | 119.9° |
| C19 | C20 | F1 | F3 | 125.7° | 120.0° |
| C19 | C20 | F2 | F3 | 125.3° | 120.0° |
| C20 | C19 | C18 | H18 | 0.0° | 0.0° |
| F1 | C20 | F2 | F3 | 111.0° | 120.1° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H1 | C1 | C2 | H2 | 153.9° | 179.5° |
| H1A | C1 | C2 | H2 | 86.1° | 59.6° |
| H1B | C1 | C2 | H2 | 33.9° | 60.4° |
| H2 | C2 | C3 | H3 | 82.5° | 66.3° |
| H2 | C2 | C3 | H3A | 39.8° | 53.8° |
| H4 | C4 | C5 | H5 | 55.9° | 54.1° |
| H4 | C4 | C5 | H5A | 63.6° | 66.5° |
| H4A | C4 | C5 | H5 | 176.8° | 174.1° |
| H4A | C4 | C5 | H5A | 57.3° | 53.6° |
| H7 | C7 | C8 | H8 | 0.7° | 0.0° |
| H8 | C8 | C9 | H9 | 1.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
