K9R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.44Å | |
| N1 | C | sing | 1.34Å | 1.33Å | |
| C3 | C2 | sing | 1.54Å | 1.51Å | |
| C3 | S | sing | 1.85Å | 1.79Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C | N | sing | 1.34Å | 1.33Å | |
| S | C4 | sing | 1.84Å | 1.82Å | |
| N | C1 | sing | 1.47Å | 1.44Å | |
| C1 | C4 | sing | 1.54Å | 1.56Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C21 | C10 | sing | 1.54Å | 1.53Å | |
| C21 | C22 | sing | 1.52Å | 1.50Å | |
| N2 | C9 | sing | 1.35Å | 1.33Å | |
| N2 | C10 | sing | 1.46Å | 1.45Å | |
| C9 | O3 | doub | 1.21Å | 1.26Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C22 | O2 | doub | 1.21Å | 1.22Å | |
| C22 | C12 | sing | 1.51Å | 1.41Å | |
| C11 | C12 | sing | 1.51Å | 1.41Å | |
| C11 | O1 | doub | 1.21Å | 1.21Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | S2 | sing | 1.81Å | 1.78Å | |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| S1 | C16 | sing | 1.81Å | 1.81Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| S2 | H25 | sing | 1.35Å | 1.30Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| S1 | H21 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C | 113.6° | 109.0° |
| N1 | C2 | C3 | 112.4° | 109.2° |
| N1 | C2 | C1 | 102.3° | 104.0° |
| C2 | N1 | H6 | 123.2° | 125.5° |
| N1 | C2 | H1 | 112.3° | 110.2° |
| N1 | C | O | 126.2° | 123.1° |
| N1 | C | N | 108.6° | 113.9° |
| C | N1 | H6 | 123.2° | 125.4° |
| C2 | C3 | S | 106.7° | 102.6° |
| C3 | C2 | C1 | 107.8° | 112.4° |
| C2 | C3 | H5 | 110.2° | 110.7° |
| C2 | C3 | H4 | 110.1° | 110.7° |
| C3 | C2 | H1 | 111.2° | 110.2° |
| C3 | S | C4 | 88.5° | 94.6° |
| S | C3 | H5 | 110.2° | 111.1° |
| S | C3 | H4 | 110.1° | 110.6° |
| O | C | N | 125.1° | 123.0° |
| C2 | C1 | N | 101.7° | 104.0° |
| C2 | C1 | C4 | 108.8° | 112.4° |
| C2 | C1 | H | 110.2° | 110.3° |
| C1 | C2 | H1 | 110.5° | 110.6° |
| C | N | C1 | 113.8° | 109.0° |
| C | N | H3 | 123.1° | 125.5° |
| S | C4 | C1 | 103.5° | 102.7° |
| S | C4 | C5 | 120.1° | 110.8° |
| S | C4 | H2 | 104.0° | 110.8° |
| N | C1 | C4 | 113.6° | 109.2° |
| N | C1 | H | 111.9° | 110.5° |
| C1 | N | H3 | 123.1° | 125.5° |
| C1 | C4 | C5 | 115.0° | 110.8° |
| C4 | C1 | H | 110.3° | 110.3° |
| C1 | C4 | H2 | 106.5° | 110.7° |
| C4 | C5 | C6 | 114.9° | 109.5° |
| C4 | C5 | H8 | 108.1° | 109.5° |
| C4 | C5 | H7 | 108.1° | 109.5° |
| C5 | C4 | H2 | 106.6° | 110.7° |
| C5 | C6 | C7 | 115.8° | 109.5° |
| C6 | C5 | H8 | 108.1° | 109.5° |
| C6 | C5 | H7 | 108.1° | 109.4° |
| C5 | C6 | H10 | 107.8° | 109.5° |
| C5 | C6 | H9 | 107.9° | 109.4° |
| C6 | C7 | C8 | 110.2° | 109.5° |
| C6 | C7 | H12 | 109.3° | 109.5° |
| C6 | C7 | H11 | 109.3° | 109.5° |
| C7 | C6 | H10 | 107.9° | 109.5° |
| C7 | C6 | H9 | 107.8° | 109.5° |
| C7 | C8 | C9 | 111.9° | 109.5° |
| C8 | C7 | H12 | 109.3° | 109.5° |
| C8 | C7 | H11 | 109.3° | 109.4° |
| C7 | C8 | H14 | 108.9° | 109.4° |
| C7 | C8 | H13 | 108.8° | 109.5° |
| C8 | C9 | N2 | 115.3° | 120.0° |
| C8 | C9 | O3 | 122.9° | 120.0° |
| C9 | C8 | H14 | 108.9° | 109.5° |
| C9 | C8 | H13 | 108.9° | 109.5° |
| C10 | C21 | C22 | 105.5° | 104.6° |
| C21 | C10 | N2 | 115.5° | 110.2° |
| C21 | C10 | C11 | 104.5° | 105.5° |
| C21 | C10 | H16 | 109.4° | 110.3° |
| C10 | C21 | H28 | 110.4° | 110.4° |
| C10 | C21 | H27 | 110.5° | 110.4° |
| C21 | C22 | O2 | 126.0° | 127.0° |
| C21 | C22 | C12 | 108.5° | 106.0° |
| C22 | C21 | H28 | 110.5° | 110.4° |
| C22 | C21 | H27 | 110.4° | 110.5° |
| C9 | N2 | C10 | 122.5° | 120.0° |
| N2 | C9 | O3 | 121.8° | 120.0° |
| C9 | N2 | H15 | 118.8° | 120.0° |
| N2 | C10 | C11 | 107.0° | 110.2° |
| C10 | N2 | H15 | 118.7° | 120.0° |
| N2 | C10 | H16 | 110.5° | 110.2° |
| C10 | C11 | C12 | 108.0° | 107.3° |
| C10 | C11 | O1 | 125.7° | 126.3° |
| C11 | C10 | H16 | 109.6° | 110.3° |
| O2 | C22 | C12 | 124.7° | 127.0° |
| C22 | C12 | C11 | 110.5° | 107.6° |
| C22 | C12 | C13 | 124.2° | 109.8° |
| C22 | C12 | H17 | 101.6° | 109.8° |
| C12 | C11 | O1 | 126.1° | 126.3° |
| C11 | C12 | C13 | 114.1° | 109.9° |
| C11 | C12 | H17 | 101.5° | 109.9° |
| C12 | C13 | C20 | 120.9° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C13 | C12 | H17 | 100.7° | 109.8° |
| C20 | C13 | C14 | 119.1° | 120.0° |
| C13 | C20 | C18 | 120.6° | 120.0° |
| C13 | C20 | H26 | 119.7° | 120.0° |
| C13 | C14 | C15 | 121.3° | 120.0° |
| C13 | C14 | H18 | 119.4° | 120.0° |
| C20 | C18 | C19 | 120.2° | 120.0° |
| C20 | C18 | C17 | 119.2° | 120.0° |
| C18 | C20 | H26 | 119.7° | 120.0° |
| C14 | C15 | C17 | 118.5° | 120.0° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C15 | C14 | H18 | 119.4° | 120.0° |
| C19 | C18 | C17 | 120.6° | 120.0° |
| C18 | C19 | S2 | 102.7° | 109.5° |
| C18 | C19 | H23 | 111.1° | 109.4° |
| C18 | C19 | H24 | 111.1° | 109.5° |
| C18 | C17 | C15 | 121.2° | 120.0° |
| C18 | C17 | H22 | 119.4° | 120.0° |
| S2 | C19 | H23 | 111.1° | 109.5° |
| S2 | C19 | H24 | 111.1° | 109.5° |
| C19 | S2 | H25 | 102.0° | 103.0° |
| C17 | C15 | C16 | 120.4° | 120.0° |
| C15 | C17 | H22 | 119.4° | 120.0° |
| C15 | C16 | S1 | 108.6° | 109.5° |
| C15 | C16 | H19 | 109.7° | 109.5° |
| C15 | C16 | H20 | 109.7° | 109.5° |
| S1 | C16 | H19 | 109.7° | 109.5° |
| S1 | C16 | H20 | 109.7° | 109.5° |
| C16 | S1 | H21 | 102.0° | 103.0° |
| H12 | C7 | H11 | 109.5° | 109.5° |
| H14 | C8 | H13 | 109.4° | 109.5° |
| H8 | C5 | H7 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H5 | C3 | H4 | 109.5° | 110.8° |
| H28 | C21 | H27 | 109.5° | 110.4° |
| H23 | C19 | H24 | 109.5° | 109.4° |
| H19 | C16 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C | H6 | 180.0° | 179.7° |
| N1 | C2 | C3 | C1 | 111.9° | 114.9° |
| N1 | C2 | C3 | H1 | 126.8° | 121.2° |
| N1 | C2 | C3 | S | 80.7° | 90.1° |
| C2 | N1 | C | O | 178.7° | 180.0° |
| N1 | C2 | C1 | H1 | 119.7° | 118.3° |
| C2 | N1 | C | N | 0.1° | 0.0° |
| N1 | C2 | C1 | N | 0.3° | 0.0° |
| N1 | C2 | C1 | C4 | 119.8° | 118.0° |
| N1 | C2 | C1 | H | 119.2° | 118.5° |
| N1 | C2 | C3 | H5 | 159.7° | 151.4° |
| N1 | C2 | C3 | H4 | 38.9° | 28.0° |
| C | N1 | C2 | C3 | 115.5° | 120.2° |
| N1 | C | O | N | 178.6° | 180.0° |
| C | N1 | C2 | C1 | 0.1° | 0.0° |
| N1 | C | N | C1 | 0.4° | 0.0° |
| C | N1 | C2 | H1 | 118.3° | 118.6° |
| N1 | C | N | H3 | 179.6° | 180.0° |
| C2 | C3 | S | H5 | 119.6° | 118.3° |
| C2 | C3 | S | H4 | 119.5° | 118.1° |
| C3 | C2 | C1 | H1 | 121.7° | 123.6° |
| C2 | C3 | S | C4 | 44.6° | 35.0° |
| C3 | C2 | C1 | N | 118.9° | 118.0° |
| C3 | C2 | C1 | C4 | 1.2° | 0.0° |
| C3 | C2 | N1 | H6 | 64.6° | 59.5° |
| C3 | C2 | C1 | H | 122.2° | 123.5° |
| C2 | C3 | H5 | H4 | 121.3° | 123.3° |
| S | C3 | C2 | C1 | 31.2° | 24.9° |
| C3 | S | C4 | C1 | 43.6° | 35.0° |
| C3 | S | C4 | C5 | 173.6° | 153.4° |
| C3 | S | C4 | H2 | 67.5° | 83.3° |
| S | C3 | H5 | H4 | 121.3° | 123.4° |
| S | C3 | C2 | H1 | 152.5° | 148.7° |
| O | C | N | C1 | 178.5° | 180.0° |
| O | C | N1 | H6 | 1.3° | 0.2° |
| O | C | N | H3 | 1.5° | 0.0° |
| C2 | C1 | N | C | 0.4° | 0.0° |
| C2 | C1 | C4 | S | 32.1° | 24.9° |
| C2 | C1 | N | C4 | 116.8° | 120.2° |
| C2 | C1 | N | H | 117.6° | 118.3° |
| C2 | C1 | C4 | H | 120.9° | 123.5° |
| C2 | C1 | C4 | C5 | 165.0° | 143.3° |
| C1 | C2 | N1 | H6 | 179.9° | 179.7° |
| C2 | C1 | C4 | H2 | 77.2° | 93.5° |
| C1 | C2 | C3 | H5 | 88.3° | 93.7° |
| C1 | C2 | C3 | H4 | 150.8° | 142.9° |
| C2 | C1 | N | H3 | 179.6° | 180.0° |
| C | N | C1 | H3 | 180.0° | 180.0° |
| C | N | C1 | C4 | 116.3° | 120.2° |
| N | C | N1 | H6 | 179.8° | 179.7° |
| C | N | C1 | H | 118.0° | 118.3° |
| S | C4 | C1 | N | 80.4° | 89.9° |
| S | C4 | C1 | C5 | 132.9° | 118.4° |
| S | C4 | C1 | H2 | 109.3° | 118.4° |
| S | C4 | C5 | H2 | 117.6° | 123.4° |
| S | C4 | C5 | C6 | 64.5° | 71.7° |
| S | C4 | C1 | H | 153.1° | 148.4° |
| S | C4 | C5 | H8 | 56.3° | 168.3° |
| S | C4 | C5 | H7 | 174.7° | 48.3° |
| C4 | S | C3 | H5 | 75.0° | 83.3° |
| C4 | S | C3 | H4 | 164.1° | 153.2° |
| N | C1 | C4 | H | 126.5° | 121.6° |
| N | C1 | C4 | C5 | 52.5° | 28.4° |
| N | C1 | C4 | H2 | 170.3° | 151.7° |
| N | C1 | C2 | H1 | 119.4° | 118.3° |
| C1 | C4 | C5 | H2 | 117.7° | 123.3° |
| C1 | C4 | C5 | C6 | 170.9° | 175.0° |
| C1 | C4 | C5 | H8 | 68.3° | 55.0° |
| C1 | C4 | C5 | H7 | 50.1° | 65.0° |
| C4 | C1 | C2 | H1 | 120.5° | 123.7° |
| C4 | C1 | N | H3 | 63.7° | 59.8° |
| C4 | C5 | C6 | H8 | 120.8° | 120.1° |
| C4 | C5 | C6 | H7 | 120.8° | 120.0° |
| C4 | C5 | C6 | C7 | 176.6° | 180.0° |
| C5 | C4 | C1 | H | 74.0° | 93.2° |
| C4 | C5 | H8 | H7 | 117.6° | 120.0° |
| C4 | C5 | C6 | H10 | 62.5° | 59.9° |
| C4 | C5 | C6 | H9 | 55.7° | 60.0° |
| C5 | C6 | C7 | H10 | 120.9° | 120.0° |
| C5 | C6 | C7 | H9 | 120.9° | 120.0° |
| C5 | C6 | C7 | C8 | 172.6° | 180.0° |
| C5 | C6 | C7 | H12 | 67.3° | 60.0° |
| C5 | C6 | C7 | H11 | 52.5° | 60.0° |
| C6 | C5 | H8 | H7 | 117.5° | 119.9° |
| C5 | C6 | H10 | H9 | 117.1° | 119.9° |
| C6 | C5 | C4 | H2 | 53.1° | 51.7° |
| C6 | C7 | C8 | H12 | 120.1° | 120.1° |
| C6 | C7 | C8 | H11 | 120.1° | 120.0° |
| C6 | C7 | C8 | C9 | 74.5° | 180.0° |
| C6 | C7 | H12 | H11 | 119.7° | 120.0° |
| C6 | C7 | C8 | H14 | 45.9° | 60.0° |
| C6 | C7 | C8 | H13 | 165.1° | 59.9° |
| C7 | C6 | C5 | H8 | 55.8° | 59.9° |
| C7 | C6 | C5 | H7 | 62.6° | 60.0° |
| C7 | C6 | H10 | H9 | 117.1° | 120.0° |
| C7 | C8 | C9 | H14 | 120.4° | 120.0° |
| C7 | C8 | C9 | H13 | 120.3° | 120.0° |
| C7 | C8 | C9 | N2 | 143.6° | 180.0° |
| C7 | C8 | C9 | O3 | 36.1° | 0.0° |
| C8 | C7 | H12 | H11 | 119.7° | 119.9° |
| C7 | C8 | H14 | H13 | 118.9° | 120.0° |
| C8 | C7 | C6 | H10 | 51.7° | 60.0° |
| C8 | C7 | C6 | H9 | 66.5° | 60.0° |
| C8 | C9 | N2 | O3 | 179.6° | 180.0° |
| C8 | C9 | N2 | C10 | 175.4° | 180.0° |
| C9 | C8 | C7 | H12 | 165.4° | 60.0° |
| C9 | C8 | C7 | H11 | 45.6° | 60.0° |
| C9 | C8 | H14 | H13 | 118.9° | 120.0° |
| C8 | C9 | N2 | H15 | 4.6° | 0.0° |
| C10 | C21 | C22 | H28 | 119.4° | 118.8° |
| C10 | C21 | C22 | H27 | 119.4° | 118.8° |
| C21 | C10 | N2 | C9 | 57.1° | 157.4° |
| C21 | C10 | N2 | C11 | 115.9° | 116.1° |
| C21 | C10 | N2 | H16 | 124.8° | 122.0° |
| C21 | C10 | C11 | H16 | 117.1° | 119.2° |
| C10 | C21 | C22 | O2 | 176.1° | 151.2° |
| C10 | C21 | C22 | C12 | 5.3° | 28.9° |
| C21 | C10 | C11 | C12 | 14.1° | 17.8° |
| C21 | C10 | C11 | O1 | 171.3° | 162.1° |
| C21 | C10 | N2 | H15 | 122.9° | 22.5° |
| C10 | C21 | H28 | H27 | 121.8° | 122.3° |
| C22 | C21 | C10 | N2 | 122.5° | 90.1° |
| C22 | C21 | C10 | C11 | 5.2° | 28.8° |
| C21 | C22 | O2 | C12 | 169.3° | 179.9° |
| C21 | C22 | C12 | C11 | 14.9° | 18.2° |
| C21 | C22 | C12 | C13 | 156.2° | 137.8° |
| C22 | C21 | C10 | H16 | 112.1° | 147.9° |
| C22 | C21 | H28 | H27 | 121.8° | 122.4° |
| C21 | C22 | C12 | H17 | 92.2° | 101.4° |
| C9 | N2 | C10 | H15 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 58.8° | 86.5° |
| N2 | C9 | C8 | H14 | 23.2° | 60.0° |
| N2 | C9 | C8 | H13 | 96.1° | 60.0° |
| C9 | N2 | C10 | H16 | 178.1° | 35.4° |
| C10 | N2 | C9 | O3 | 4.2° | 0.0° |
| N2 | C10 | C11 | H16 | 119.9° | 121.9° |
| N2 | C10 | C11 | C12 | 137.1° | 101.2° |
| N2 | C10 | C11 | O1 | 48.3° | 78.9° |
| N2 | C10 | C21 | H28 | 3.1° | 28.7° |
| N2 | C10 | C21 | H27 | 118.1° | 151.0° |
| O3 | C9 | C8 | H14 | 156.5° | 120.0° |
| O3 | C9 | C8 | H13 | 84.3° | 120.0° |
| O3 | C9 | N2 | H15 | 175.8° | 180.0° |
| C10 | C11 | C12 | C22 | 18.4° | 0.1° |
| C10 | C11 | C12 | O1 | 174.6° | 179.9° |
| C10 | C11 | C12 | C13 | 163.9° | 119.6° |
| C11 | C10 | N2 | H15 | 121.2° | 93.5° |
| C11 | C10 | C21 | H28 | 114.2° | 147.6° |
| C11 | C10 | C21 | H27 | 124.6° | 90.0° |
| C10 | C11 | C12 | H17 | 88.8° | 119.5° |
| O2 | C22 | C12 | C11 | 174.2° | 161.8° |
| O2 | C22 | C12 | C13 | 32.9° | 42.3° |
| O2 | C22 | C21 | H28 | 64.5° | 32.4° |
| O2 | C22 | C21 | H27 | 56.7° | 90.1° |
| O2 | C22 | C12 | H17 | 78.7° | 78.5° |
| C22 | C12 | C11 | C13 | 145.5° | 119.5° |
| C22 | C12 | C11 | H17 | 107.1° | 119.5° |
| C22 | C12 | C11 | O1 | 167.0° | 180.0° |
| C22 | C12 | C13 | H17 | 112.0° | 120.8° |
| C22 | C12 | C13 | C20 | 29.7° | 121.5° |
| C22 | C12 | C13 | C14 | 144.9° | 58.8° |
| C12 | C22 | C21 | H28 | 124.7° | 147.7° |
| C12 | C22 | C21 | H27 | 114.1° | 89.8° |
| C11 | C12 | C13 | H17 | 107.9° | 121.0° |
| C11 | C12 | C13 | C20 | 110.5° | 120.4° |
| C11 | C12 | C13 | C14 | 75.0° | 59.3° |
| C12 | C11 | C10 | H16 | 103.0° | 136.9° |
| O1 | C11 | C12 | C13 | 21.5° | 60.5° |
| O1 | C11 | C10 | H16 | 71.6° | 43.0° |
| O1 | C11 | C12 | H17 | 85.9° | 60.5° |
| C12 | C13 | C20 | C14 | 174.6° | 179.7° |
| C12 | C13 | C20 | C18 | 171.5° | 180.0° |
| C12 | C13 | C14 | C15 | 174.3° | 179.8° |
| C12 | C13 | C20 | H26 | 8.5° | 0.0° |
| C12 | C13 | C14 | H18 | 5.6° | 0.0° |
| C13 | C20 | C18 | H26 | 180.0° | 180.0° |
| C20 | C13 | C14 | C15 | 0.3° | 0.5° |
| C13 | C20 | C18 | C19 | 176.2° | 180.0° |
| C13 | C20 | C18 | C17 | 3.0° | 0.0° |
| C20 | C13 | C12 | H17 | 141.6° | 0.6° |
| C20 | C13 | C14 | H18 | 179.7° | 179.7° |
| C14 | C13 | C20 | C18 | 3.0° | 0.3° |
| C13 | C14 | C15 | H18 | 180.0° | 179.8° |
| C13 | C14 | C15 | C17 | 2.4° | 0.4° |
| C13 | C14 | C15 | C16 | 172.1° | 179.7° |
| C14 | C13 | C12 | H17 | 32.9° | 179.7° |
| C14 | C13 | C20 | H26 | 177.0° | 179.8° |
| C20 | C18 | C19 | C17 | 179.2° | 180.0° |
| C20 | C18 | C19 | S2 | 86.6° | 90.0° |
| C20 | C18 | C17 | C15 | 0.2° | 0.0° |
| C20 | C18 | C19 | H23 | 32.3° | 150.0° |
| C20 | C18 | C19 | H24 | 154.5° | 30.1° |
| C20 | C18 | C17 | H22 | 179.8° | 179.9° |
| C14 | C15 | C17 | C18 | 2.4° | 0.2° |
| C14 | C15 | C17 | C16 | 174.5° | 179.9° |
| C14 | C15 | C16 | S1 | 60.4° | 89.8° |
| C14 | C15 | C17 | H22 | 177.5° | 179.7° |
| C14 | C15 | C16 | H19 | 59.5° | 30.2° |
| C14 | C15 | C16 | H20 | 179.8° | 150.2° |
| C18 | C19 | S2 | H23 | 118.9° | 120.0° |
| C18 | C19 | S2 | H24 | 118.9° | 120.0° |
| C19 | C18 | C17 | C15 | 179.0° | 179.9° |
| C19 | C18 | C20 | H26 | 3.8° | 0.0° |
| C18 | C19 | H23 | H24 | 123.2° | 119.9° |
| C18 | C19 | S2 | H25 | 180.0° | 180.0° |
| C19 | C18 | C17 | H22 | 0.9° | 0.0° |
| C17 | C18 | C19 | S2 | 94.2° | 90.0° |
| C18 | C17 | C15 | H22 | 180.0° | 179.9° |
| C18 | C17 | C15 | C16 | 172.1° | 180.0° |
| C17 | C18 | C20 | H26 | 177.0° | 180.0° |
| C17 | C18 | C19 | H23 | 146.9° | 30.0° |
| C17 | C18 | C19 | H24 | 24.7° | 150.0° |
| S2 | C19 | H23 | H24 | 123.1° | 120.1° |
| C17 | C15 | C16 | S1 | 125.2° | 90.1° |
| C17 | C15 | C14 | H18 | 177.6° | 179.8° |
| C17 | C15 | C16 | H19 | 114.9° | 149.9° |
| C17 | C15 | C16 | H20 | 5.3° | 29.9° |
| C15 | C16 | S1 | H19 | 119.9° | 120.0° |
| C15 | C16 | S1 | H20 | 119.8° | 120.0° |
| C16 | C15 | C17 | H22 | 7.9° | 0.1° |
| C16 | C15 | C14 | H18 | 7.9° | 0.1° |
| C15 | C16 | H19 | H20 | 120.4° | 120.0° |
| C15 | C16 | S1 | H21 | 180.0° | 180.0° |
| S1 | C16 | H19 | H20 | 120.4° | 119.9° |
| H6 | N1 | C2 | H1 | 61.7° | 61.7° |
| H12 | C7 | C8 | H14 | 74.2° | 60.1° |
| H12 | C7 | C8 | H13 | 45.0° | 180.0° |
| H12 | C7 | C6 | H10 | 171.8° | 180.0° |
| H12 | C7 | C6 | H9 | 53.6° | 60.0° |
| H11 | C7 | C8 | H14 | 166.0° | 180.0° |
| H11 | C7 | C8 | H13 | 74.8° | 60.1° |
| H11 | C7 | C6 | H10 | 68.4° | 60.0° |
| H11 | C7 | C6 | H9 | 173.4° | 180.0° |
| H15 | N2 | C10 | H16 | 1.9° | 144.6° |
| H | C1 | C4 | H2 | 43.8° | 30.0° |
| H | C1 | C2 | H1 | 0.5° | 0.2° |
| H | C1 | N | H3 | 62.0° | 61.7° |
| H8 | C5 | C6 | H10 | 176.7° | 180.0° |
| H8 | C5 | C6 | H9 | 65.1° | 60.1° |
| H8 | C5 | C4 | H2 | 173.9° | 68.3° |
| H7 | C5 | C6 | H10 | 58.3° | 60.1° |
| H7 | C5 | C6 | H9 | 176.5° | 180.0° |
| H7 | C5 | C4 | H2 | 67.6° | 171.7° |
| H5 | C3 | C2 | H1 | 32.9° | 30.1° |
| H4 | C3 | C2 | H1 | 88.0° | 93.2° |
| H16 | C10 | C21 | H28 | 128.6° | 93.3° |
| H16 | C10 | C21 | H27 | 7.3° | 29.1° |
| H23 | C19 | S2 | H25 | 61.1° | 60.0° |
| H24 | C19 | S2 | H25 | 61.1° | 60.0° |
| H19 | C16 | S1 | H21 | 60.1° | 59.9° |
| H20 | C16 | S1 | H21 | 60.2° | 60.0° |
