0KT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.35Å | 1.39Å | Aromatic |
| C17 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| C16 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | C19 | doub | 1.35Å | 1.42Å | Aromatic |
| N2 | C19 | sing | 1.36Å | 1.38Å | Aromatic |
| N2 | C15 | sing | 1.47Å | 1.49Å | |
| C19 | C18 | sing | 1.51Å | 1.55Å | |
| F9 | C20 | sing | 1.40Å | 1.33Å | |
| F7 | C20 | sing | 1.40Å | 1.34Å | |
| C15 | C21 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | C18 | sing | 1.53Å | 1.58Å | |
| C20 | F8 | sing | 1.40Å | 1.33Å | |
| C21 | O2 | sing | 1.43Å | 1.42Å | |
| C18 | C1 | sing | 1.51Å | 1.52Å | |
| C18 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| O2 | C23 | sing | 1.43Å | 1.41Å | |
| C1 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| O5 | S2 | doub | 1.42Å | 1.45Å | |
| C6 | N1 | sing | 1.40Å | 1.42Å | |
| C6 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | S2 | sing | 1.66Å | 1.80Å | |
| N1 | C7 | sing | 1.46Å | 1.48Å | |
| C3 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| S2 | O4 | doub | 1.42Å | 1.44Å | |
| S2 | C8 | sing | 1.76Å | 1.78Å | |
| C9 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C14 | 106.6° | 107.4° |
| C17 | C16 | N2 | 110.3° | 108.3° |
| C17 | C16 | H15 | 124.9° | 125.8° |
| C16 | C17 | H16 | 126.7° | 126.4° |
| C17 | C14 | C19 | 108.0° | 107.4° |
| C17 | C14 | H14 | 126.0° | 126.3° |
| C14 | C17 | H16 | 126.7° | 126.3° |
| C16 | N2 | C19 | 107.6° | 108.7° |
| C16 | N2 | C15 | 121.9° | 125.6° |
| N2 | C16 | H15 | 124.9° | 125.9° |
| C14 | C19 | N2 | 107.5° | 108.2° |
| C14 | C19 | C18 | 127.9° | 125.9° |
| C19 | C14 | H14 | 126.0° | 126.3° |
| C19 | N2 | C15 | 130.4° | 125.6° |
| N2 | C19 | C18 | 124.6° | 125.9° |
| N2 | C15 | C21 | 112.0° | 109.4° |
| N2 | C15 | H17 | 108.8° | 109.4° |
| N2 | C15 | H18 | 108.9° | 109.5° |
| C19 | C18 | C20 | 113.1° | 109.5° |
| C19 | C18 | C1 | 108.5° | 109.5° |
| C19 | C18 | O1 | 110.4° | 109.5° |
| F9 | C20 | F7 | 106.5° | 109.5° |
| F9 | C20 | C18 | 112.7° | 109.5° |
| F9 | C20 | F8 | 107.4° | 109.5° |
| F7 | C20 | C18 | 110.6° | 109.5° |
| F7 | C20 | F8 | 109.6° | 109.5° |
| C15 | C21 | O2 | 113.0° | 109.5° |
| C21 | C15 | H17 | 108.8° | 109.4° |
| C21 | C15 | H18 | 108.8° | 109.5° |
| C15 | C21 | H19 | 108.6° | 109.4° |
| C15 | C21 | H20 | 108.6° | 109.5° |
| C4 | C2 | C1 | 121.2° | 120.1° |
| C2 | C4 | C6 | 119.9° | 119.9° |
| C4 | C2 | H1 | 119.4° | 120.0° |
| C2 | C4 | H3 | 120.1° | 120.0° |
| C2 | C1 | C18 | 122.4° | 120.0° |
| C2 | C1 | C3 | 117.9° | 120.1° |
| C1 | C2 | H1 | 119.4° | 119.9° |
| C18 | C20 | F8 | 110.0° | 109.5° |
| C20 | C18 | C1 | 110.2° | 109.5° |
| C20 | C18 | O1 | 103.9° | 109.4° |
| C21 | O2 | C23 | 112.2° | 114.0° |
| O2 | C21 | H19 | 108.6° | 109.5° |
| O2 | C21 | H20 | 108.6° | 109.5° |
| C1 | C18 | O1 | 110.8° | 109.5° |
| C18 | C1 | C3 | 119.7° | 119.9° |
| C18 | O1 | H13 | 109.5° | 114.0° |
| C4 | C6 | N1 | 117.8° | 120.0° |
| C4 | C6 | C5 | 118.9° | 119.9° |
| C6 | C4 | H3 | 120.1° | 120.1° |
| O2 | C23 | H21 | 109.5° | 109.5° |
| O2 | C23 | H22 | 109.4° | 109.4° |
| O2 | C23 | H23 | 109.5° | 109.4° |
| C1 | C3 | C5 | 120.9° | 120.1° |
| C1 | C3 | H2 | 119.6° | 119.9° |
| O5 | S2 | N1 | 105.0° | 106.4° |
| O5 | S2 | O4 | 117.2° | 123.2° |
| O5 | S2 | C8 | 108.8° | 106.4° |
| N1 | C6 | C5 | 123.2° | 120.1° |
| C6 | N1 | S2 | 118.8° | 120.0° |
| C6 | N1 | C7 | 105.2° | 120.0° |
| C6 | C5 | C3 | 121.2° | 119.9° |
| C6 | C5 | H4 | 119.4° | 120.0° |
| S2 | N1 | C7 | 114.8° | 120.0° |
| N1 | S2 | O4 | 104.4° | 106.4° |
| N1 | S2 | C8 | 114.9° | 107.2° |
| N1 | C7 | H10 | 109.5° | 109.5° |
| N1 | C7 | H11 | 109.5° | 109.5° |
| N1 | C7 | H12 | 109.5° | 109.5° |
| C5 | C3 | H2 | 119.6° | 119.9° |
| C3 | C5 | H4 | 119.4° | 120.1° |
| O4 | S2 | C8 | 106.7° | 106.4° |
| S2 | C8 | C9 | 120.5° | 120.0° |
| S2 | C8 | C10 | 119.0° | 120.0° |
| C8 | C9 | C12 | 119.5° | 120.0° |
| C9 | C8 | C10 | 120.6° | 120.0° |
| C8 | C9 | H5 | 120.3° | 120.0° |
| C9 | C12 | C13 | 120.1° | 120.0° |
| C12 | C9 | H5 | 120.3° | 120.0° |
| C9 | C12 | H8 | 119.9° | 120.0° |
| C8 | C10 | C11 | 119.9° | 120.0° |
| C8 | C10 | H6 | 120.1° | 120.0° |
| C12 | C13 | C11 | 120.1° | 120.0° |
| C13 | C12 | H8 | 120.0° | 120.0° |
| C12 | C13 | H9 | 119.9° | 120.0° |
| C10 | C11 | C13 | 119.9° | 120.0° |
| C11 | C10 | H6 | 120.1° | 120.0° |
| C10 | C11 | H7 | 120.1° | 120.0° |
| C13 | C11 | H7 | 120.1° | 120.0° |
| C11 | C13 | H9 | 119.9° | 120.0° |
| H10 | C7 | H11 | 109.5° | 109.4° |
| H10 | C7 | H12 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.5° |
| H21 | C23 | H23 | 109.5° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C14 | H16 | 180.0° | 180.0° |
| C17 | C16 | N2 | H15 | 180.0° | 179.9° |
| C16 | C17 | C14 | C19 | 0.0° | 0.2° |
| C17 | C16 | N2 | C19 | 0.0° | 0.1° |
| C17 | C16 | N2 | C15 | 179.8° | 179.9° |
| C16 | C17 | C14 | H14 | 180.0° | 179.8° |
| C14 | C17 | C16 | N2 | 0.0° | 0.0° |
| C17 | C14 | C19 | H14 | 180.0° | 180.0° |
| C17 | C14 | C19 | N2 | 0.0° | 0.3° |
| C17 | C14 | C19 | C18 | 179.5° | 179.9° |
| C14 | C17 | C16 | H15 | 180.0° | 179.8° |
| C16 | N2 | C19 | C14 | 0.0° | 0.2° |
| C16 | N2 | C19 | C15 | 179.8° | 180.0° |
| C16 | N2 | C19 | C18 | 179.6° | 179.9° |
| C16 | N2 | C15 | C21 | 75.4° | 81.1° |
| N2 | C16 | C17 | H16 | 179.9° | 180.0° |
| C16 | N2 | C15 | H17 | 45.0° | 38.8° |
| C16 | N2 | C15 | H18 | 164.2° | 158.9° |
| C14 | C19 | N2 | C18 | 179.5° | 179.7° |
| C14 | C19 | N2 | C15 | 179.8° | 179.7° |
| C14 | C19 | C18 | C20 | 7.7° | 3.6° |
| C14 | C19 | C18 | C1 | 114.8° | 116.4° |
| C14 | C19 | C18 | O1 | 123.6° | 123.5° |
| C19 | C14 | C17 | H16 | 179.9° | 179.9° |
| C19 | N2 | C15 | C21 | 104.8° | 98.9° |
| N2 | C19 | C18 | C20 | 172.8° | 176.8° |
| N2 | C19 | C18 | C1 | 64.6° | 63.2° |
| N2 | C19 | C18 | O1 | 57.0° | 56.9° |
| N2 | C19 | C14 | H14 | 180.0° | 179.7° |
| C19 | N2 | C16 | H15 | 180.0° | 180.0° |
| C19 | N2 | C15 | H17 | 134.8° | 141.2° |
| C19 | N2 | C15 | H18 | 15.6° | 21.1° |
| C15 | N2 | C19 | C18 | 0.3° | 0.1° |
| N2 | C15 | C21 | H17 | 120.4° | 119.9° |
| N2 | C15 | C21 | H18 | 120.4° | 120.0° |
| N2 | C15 | C21 | O2 | 48.0° | 180.0° |
| C15 | N2 | C16 | H15 | 0.1° | 0.0° |
| N2 | C15 | H17 | H18 | 118.9° | 120.0° |
| N2 | C15 | C21 | H19 | 72.5° | 60.0° |
| N2 | C15 | C21 | H20 | 168.5° | 60.0° |
| C19 | C18 | C20 | F9 | 60.3° | 180.0° |
| C19 | C18 | C20 | F7 | 58.8° | 60.0° |
| C19 | C18 | C1 | C2 | 56.5° | 44.9° |
| C19 | C18 | C20 | C1 | 121.6° | 120.0° |
| C19 | C18 | C20 | O1 | 119.7° | 120.0° |
| C19 | C18 | C20 | F8 | 180.0° | 60.0° |
| C19 | C18 | C1 | O1 | 121.3° | 120.1° |
| C19 | C18 | C1 | C3 | 123.0° | 135.3° |
| C19 | C18 | O1 | H13 | 180.0° | 68.9° |
| C18 | C19 | C14 | H14 | 0.5° | 0.1° |
| F9 | C20 | F7 | C18 | 122.8° | 120.0° |
| F9 | C20 | F7 | F8 | 115.9° | 120.0° |
| F9 | C20 | C18 | F8 | 119.8° | 120.0° |
| F9 | C20 | C18 | C1 | 61.3° | 60.0° |
| F9 | C20 | C18 | O1 | 179.9° | 60.0° |
| F7 | C20 | C18 | F8 | 121.1° | 120.0° |
| F7 | C20 | C18 | C1 | 179.6° | 180.0° |
| F7 | C20 | C18 | O1 | 60.8° | 60.0° |
| C15 | C21 | O2 | H19 | 120.5° | 119.9° |
| C15 | C21 | O2 | H20 | 120.5° | 120.0° |
| C15 | C21 | O2 | C23 | 158.1° | 180.0° |
| C21 | C15 | H17 | H18 | 118.8° | 120.0° |
| C15 | C21 | H19 | H20 | 118.4° | 120.0° |
| C4 | C2 | C1 | H1 | 180.0° | 180.0° |
| C4 | C2 | C1 | C18 | 178.3° | 179.8° |
| C2 | C4 | C6 | H3 | 180.0° | 179.9° |
| C4 | C2 | C1 | C3 | 1.1° | 0.0° |
| C2 | C4 | C6 | N1 | 177.4° | 180.0° |
| C2 | C4 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C18 | C20 | 67.8° | 75.1° |
| C2 | C1 | C18 | C3 | 179.5° | 179.8° |
| C2 | C1 | C18 | O1 | 177.8° | 164.9° |
| C1 | C2 | C4 | C6 | 0.6° | 0.0° |
| C2 | C1 | C3 | C5 | 1.0° | 0.0° |
| C2 | C1 | C3 | H2 | 179.1° | 180.0° |
| C1 | C2 | C4 | H3 | 179.4° | 179.9° |
| C20 | C18 | C1 | O1 | 114.4° | 120.0° |
| C20 | C18 | C1 | C3 | 112.7° | 104.7° |
| C20 | C18 | O1 | H13 | 58.5° | 171.2° |
| F8 | C20 | C18 | C1 | 58.5° | 60.0° |
| F8 | C20 | C18 | O1 | 60.3° | 180.0° |
| O2 | C21 | C15 | H17 | 168.4° | 60.1° |
| O2 | C21 | C15 | H18 | 72.4° | 60.0° |
| O2 | C21 | H19 | H20 | 118.4° | 120.0° |
| C21 | O2 | C23 | H21 | 180.0° | 60.0° |
| C21 | O2 | C23 | H22 | 60.0° | 60.0° |
| C21 | O2 | C23 | H23 | 60.0° | 180.0° |
| C18 | C1 | C3 | C5 | 178.5° | 179.8° |
| C18 | C1 | C2 | H1 | 1.7° | 0.3° |
| C18 | C1 | C3 | H2 | 1.4° | 0.2° |
| C1 | C18 | O1 | H13 | 59.9° | 51.2° |
| O1 | C18 | C1 | C3 | 1.7° | 15.3° |
| C4 | C6 | N1 | C5 | 177.3° | 180.0° |
| C4 | C6 | N1 | S2 | 120.6° | 154.2° |
| C4 | C6 | N1 | C7 | 109.3° | 25.8° |
| C4 | C6 | C5 | C3 | 0.3° | 0.0° |
| C6 | C4 | C2 | H1 | 179.4° | 180.0° |
| C4 | C6 | C5 | H4 | 179.7° | 180.0° |
| C23 | O2 | C21 | H19 | 81.4° | 60.0° |
| C23 | O2 | C21 | H20 | 37.6° | 60.0° |
| O2 | C23 | H21 | H22 | 120.0° | 120.0° |
| O2 | C23 | H21 | H23 | 120.0° | 120.0° |
| O2 | C23 | H22 | H23 | 120.0° | 119.9° |
| C1 | C3 | C5 | C6 | 0.3° | 0.0° |
| C1 | C3 | C5 | H2 | 180.0° | 179.9° |
| C3 | C1 | C2 | H1 | 178.8° | 180.0° |
| C1 | C3 | C5 | H4 | 179.7° | 180.0° |
| O5 | S2 | N1 | C6 | 53.9° | 24.8° |
| O5 | S2 | N1 | O4 | 123.9° | 133.0° |
| O5 | S2 | N1 | C8 | 119.5° | 113.5° |
| O5 | S2 | N1 | C7 | 179.6° | 155.2° |
| O5 | S2 | O4 | C8 | 122.3° | 122.9° |
| O5 | S2 | C8 | C9 | 31.2° | 14.2° |
| O5 | S2 | C8 | C10 | 148.9° | 166.2° |
| C6 | N1 | S2 | C7 | 125.6° | 180.0° |
| N1 | C6 | C5 | C3 | 177.0° | 180.0° |
| C6 | N1 | S2 | O4 | 177.9° | 157.8° |
| C6 | N1 | S2 | C8 | 65.6° | 88.7° |
| N1 | C6 | C4 | H3 | 2.6° | 0.0° |
| N1 | C6 | C5 | H4 | 3.0° | 0.0° |
| C6 | N1 | C7 | H10 | 180.0° | 90.1° |
| C6 | N1 | C7 | H11 | 60.0° | 150.0° |
| C6 | N1 | C7 | H12 | 60.0° | 29.9° |
| C5 | C6 | N1 | S2 | 56.7° | 25.8° |
| C5 | C6 | N1 | C7 | 73.4° | 154.2° |
| C6 | C5 | C3 | H4 | 180.0° | 180.0° |
| C6 | C5 | C3 | H2 | 179.7° | 180.0° |
| C5 | C6 | C4 | H3 | 179.9° | 180.0° |
| N1 | S2 | O4 | C8 | 122.1° | 114.1° |
| N1 | S2 | C8 | C9 | 86.2° | 99.3° |
| N1 | S2 | C8 | C10 | 93.8° | 80.3° |
| S2 | N1 | C7 | H10 | 47.6° | 90.0° |
| S2 | N1 | C7 | H11 | 167.6° | 29.9° |
| S2 | N1 | C7 | H12 | 72.4° | 150.0° |
| C7 | N1 | S2 | O4 | 56.5° | 22.3° |
| C7 | N1 | S2 | C8 | 60.0° | 91.3° |
| N1 | C7 | H10 | H11 | 120.0° | 120.0° |
| N1 | C7 | H10 | H12 | 120.0° | 120.0° |
| N1 | C7 | H11 | H12 | 120.0° | 120.1° |
| O4 | S2 | C8 | C9 | 158.6° | 147.1° |
| O4 | S2 | C8 | C10 | 21.4° | 33.2° |
| S2 | C8 | C9 | C10 | 180.0° | 179.7° |
| S2 | C8 | C9 | C12 | 179.8° | 180.0° |
| S2 | C8 | C10 | C11 | 179.8° | 180.0° |
| S2 | C8 | C9 | H5 | 0.3° | 0.1° |
| S2 | C8 | C10 | H6 | 0.2° | 0.0° |
| C8 | C9 | C12 | H5 | 180.0° | 179.9° |
| C8 | C9 | C12 | C13 | 0.1° | 0.0° |
| C9 | C8 | C10 | C11 | 0.1° | 0.3° |
| C9 | C8 | C10 | H6 | 179.9° | 179.7° |
| C8 | C9 | C12 | H8 | 179.9° | 179.9° |
| C12 | C9 | C8 | C10 | 0.2° | 0.3° |
| C9 | C12 | C13 | H8 | 180.0° | 180.0° |
| C9 | C12 | C13 | C11 | 0.1° | 0.3° |
| C9 | C12 | C13 | H9 | 179.9° | 180.0° |
| C8 | C10 | C11 | H6 | 180.0° | 180.0° |
| C8 | C10 | C11 | C13 | 0.1° | 0.0° |
| C10 | C8 | C9 | H5 | 179.8° | 179.7° |
| C8 | C10 | C11 | H7 | 179.9° | 180.0° |
| C12 | C13 | C11 | C10 | 0.2° | 0.3° |
| C12 | C13 | C11 | H9 | 180.0° | 179.7° |
| C13 | C12 | C9 | H5 | 179.9° | 180.0° |
| C12 | C13 | C11 | H7 | 179.8° | 179.7° |
| C10 | C11 | C13 | H7 | 180.0° | 180.0° |
| C10 | C11 | C13 | H9 | 179.8° | 180.0° |
| C13 | C11 | C10 | H6 | 180.0° | 180.0° |
| C11 | C13 | C12 | H8 | 179.9° | 179.8° |
| H1 | C2 | C4 | H3 | 0.6° | 0.0° |
| H2 | C3 | C5 | H4 | 0.2° | 0.1° |
| H5 | C9 | C12 | H8 | 0.1° | 0.0° |
| H6 | C10 | C11 | H7 | 0.1° | 0.0° |
| H7 | C11 | C13 | H9 | 0.2° | 0.0° |
| H8 | C12 | C13 | H9 | 0.1° | 0.0° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
| H14 | C14 | C17 | H16 | 0.1° | 0.2° |
| H15 | C16 | C17 | H16 | 0.1° | 0.1° |
| H17 | C15 | C21 | H19 | 47.9° | 180.0° |
| H17 | C15 | C21 | H20 | 71.1° | 59.9° |
| H18 | C15 | C21 | H19 | 167.1° | 60.0° |
| H18 | C15 | C21 | H20 | 48.2° | 180.0° |
| H21 | C23 | H22 | H23 | 120.0° | 120.1° |
