7JI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL3 | C18 | sing | 1.74Å | 1.72Å | |
| C18 | S1 | sing | 1.71Å | 1.71Å | Aromatic |
| C18 | N3 | doub | 1.29Å | 1.29Å | Aromatic |
| S1 | C17 | sing | 1.76Å | 1.73Å | Aromatic |
| N3 | C19 | sing | 1.32Å | 1.38Å | Aromatic |
| C17 | C19 | doub | 1.34Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | N1 | sing | 1.47Å | 1.48Å | |
| O2 | C4 | sing | 1.35Å | 1.23Å | |
| CL1 | C12 | sing | 1.74Å | 1.74Å | |
| C4 | N1 | sing | 1.33Å | 1.43Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | |
| N1 | C3 | doub | 1.33Å | 1.36Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C5 | C10 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | sing | 1.41Å | 1.40Å | |
| C10 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.42Å | |
| C3 | N2 | sing | 1.38Å | 1.37Å | |
| C2 | C9 | doub | 1.37Å | 1.37Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | CL2 | sing | 1.74Å | 1.75Å | |
| N2 | C6 | sing | 1.35Å | 1.49Å | |
| N2 | C7 | sing | 1.36Å | 1.37Å | |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| C9 | C8 | sing | 1.40Å | 1.39Å | |
| C7 | C8 | doub | 1.35Å | 1.34Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL3 | C18 | S1 | 119.1° | 124.9° |
| CL3 | C18 | N3 | 122.9° | 124.9° |
| S1 | C18 | N3 | 118.0° | 110.1° |
| C18 | S1 | C17 | 88.3° | 90.3° |
| C18 | N3 | C19 | 107.5° | 117.1° |
| S1 | C17 | C19 | 108.8° | 107.9° |
| S1 | C17 | C16 | 124.3° | 126.0° |
| N3 | C19 | C17 | 117.4° | 114.5° |
| N3 | C19 | H12 | 121.3° | 122.7° |
| C19 | C17 | C16 | 126.9° | 126.1° |
| C17 | C19 | H12 | 121.3° | 122.7° |
| C17 | C16 | N1 | 117.0° | 109.5° |
| C17 | C16 | H10 | 107.6° | 109.5° |
| C17 | C16 | H11 | 107.5° | 109.4° |
| C16 | N1 | C4 | 113.2° | 114.7° |
| C16 | N1 | C3 | 122.9° | 123.6° |
| N1 | C16 | H10 | 107.5° | 109.5° |
| N1 | C16 | H11 | 107.5° | 109.5° |
| O2 | C4 | N1 | 115.2° | 119.2° |
| O2 | C4 | C5 | 126.6° | 120.3° |
| CL1 | C12 | C11 | 118.6° | 119.9° |
| CL1 | C12 | C13 | 118.0° | 120.0° |
| N1 | C4 | C5 | 118.1° | 120.5° |
| C4 | N1 | C3 | 122.2° | 121.7° |
| C4 | C5 | C10 | 121.6° | 121.4° |
| C4 | C5 | C6 | 120.0° | 117.4° |
| N1 | C3 | C2 | 125.6° | 125.4° |
| N1 | C3 | N2 | 114.0° | 117.6° |
| C12 | C11 | C10 | 119.7° | 119.8° |
| C11 | C12 | C13 | 123.4° | 120.2° |
| C12 | C11 | H7 | 120.2° | 120.1° |
| C11 | C10 | C5 | 122.7° | 120.1° |
| C11 | C10 | C15 | 117.7° | 119.7° |
| C10 | C11 | H7 | 120.2° | 120.0° |
| C12 | C13 | C14 | 116.1° | 120.2° |
| C12 | C13 | H8 | 121.9° | 119.9° |
| C1 | C2 | C3 | 124.8° | 124.1° |
| C1 | C2 | C9 | 117.4° | 116.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C10 | C5 | C6 | 118.3° | 121.1° |
| C5 | C10 | C15 | 119.6° | 120.1° |
| C5 | C6 | N2 | 115.9° | 118.4° |
| C5 | C6 | O1 | 128.0° | 120.6° |
| C10 | C15 | C14 | 120.1° | 119.9° |
| C10 | C15 | H9 | 120.0° | 120.1° |
| C13 | C14 | C15 | 123.1° | 120.1° |
| C13 | C14 | CL2 | 117.9° | 119.9° |
| C14 | C13 | H8 | 121.9° | 119.9° |
| C2 | C3 | N2 | 118.6° | 116.8° |
| C3 | C2 | C9 | 117.8° | 119.6° |
| C3 | N2 | C6 | 121.7° | 121.0° |
| C3 | N2 | C7 | 121.4° | 120.7° |
| C2 | C9 | C8 | 122.5° | 120.0° |
| C2 | C9 | H6 | 118.7° | 119.5° |
| C15 | C14 | CL2 | 119.0° | 120.0° |
| C14 | C15 | H9 | 119.9° | 120.0° |
| C6 | N2 | C7 | 115.1° | 118.3° |
| N2 | C6 | O1 | 116.1° | 121.0° |
| N2 | C7 | C8 | 121.4° | 120.8° |
| N2 | C7 | H4 | 119.3° | 119.7° |
| C9 | C8 | C7 | 118.3° | 119.1° |
| C8 | C9 | H6 | 118.8° | 120.5° |
| C9 | C8 | H5 | 120.8° | 120.6° |
| C8 | C7 | H4 | 119.3° | 119.5° |
| C7 | C8 | H5 | 120.9° | 120.3° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL3 | C18 | S1 | N3 | 180.0° | 179.9° |
| CL3 | C18 | S1 | C17 | 179.9° | 180.0° |
| CL3 | C18 | N3 | C19 | 179.9° | 180.0° |
| S1 | C18 | N3 | C19 | 0.1° | 0.1° |
| C18 | S1 | C17 | C19 | 0.0° | 0.0° |
| C18 | S1 | C17 | C16 | 179.7° | 180.0° |
| N3 | C18 | S1 | C17 | 0.1° | 0.0° |
| C18 | N3 | C19 | C17 | 0.1° | 0.0° |
| C18 | N3 | C19 | H12 | 179.9° | 179.9° |
| S1 | C17 | C19 | N3 | 0.0° | 0.0° |
| S1 | C17 | C19 | C16 | 179.7° | 179.9° |
| S1 | C17 | C16 | N1 | 96.9° | 84.9° |
| S1 | C17 | C19 | H12 | 179.9° | 180.0° |
| S1 | C17 | C16 | H10 | 24.2° | 35.2° |
| S1 | C17 | C16 | H11 | 142.1° | 155.1° |
| N3 | C19 | C17 | H12 | 180.0° | 180.0° |
| N3 | C19 | C17 | C16 | 179.7° | 179.9° |
| C19 | C17 | C16 | N1 | 83.5° | 95.0° |
| C19 | C17 | C16 | H10 | 155.4° | 144.9° |
| C19 | C17 | C16 | H11 | 37.6° | 25.0° |
| C17 | C16 | N1 | H10 | 121.1° | 120.0° |
| C17 | C16 | N1 | H11 | 121.1° | 120.0° |
| C17 | C16 | N1 | C4 | 66.1° | 96.2° |
| C17 | C16 | N1 | C3 | 99.2° | 81.5° |
| C16 | C17 | C19 | H12 | 0.3° | 0.1° |
| C17 | C16 | H10 | H11 | 116.6° | 119.9° |
| C16 | N1 | C4 | O2 | 31.9° | 4.7° |
| C16 | N1 | C4 | C3 | 165.5° | 177.8° |
| C16 | N1 | C4 | C5 | 148.3° | 175.2° |
| C16 | N1 | C3 | C2 | 32.6° | 13.9° |
| C16 | N1 | C3 | N2 | 131.9° | 161.0° |
| N1 | C16 | H10 | H11 | 116.5° | 120.0° |
| O2 | C4 | N1 | C5 | 179.7° | 179.9° |
| O2 | C4 | N1 | C3 | 162.6° | 177.4° |
| O2 | C4 | C5 | C10 | 1.3° | 4.5° |
| O2 | C4 | C5 | C6 | 179.4° | 173.6° |
| CL1 | C12 | C11 | C13 | 179.6° | 180.0° |
| CL1 | C12 | C11 | C10 | 179.8° | 180.0° |
| CL1 | C12 | C13 | C14 | 179.9° | 180.0° |
| CL1 | C12 | C11 | H7 | 0.2° | 0.0° |
| CL1 | C12 | C13 | H8 | 0.1° | 0.1° |
| N1 | C4 | C5 | C10 | 178.4° | 175.6° |
| N1 | C4 | C5 | C6 | 0.3° | 6.3° |
| C4 | N1 | C3 | C2 | 163.3° | 168.5° |
| C4 | N1 | C3 | N2 | 32.1° | 16.6° |
| C4 | N1 | C16 | H10 | 55.0° | 143.7° |
| C4 | N1 | C16 | H11 | 172.8° | 23.7° |
| C5 | C4 | N1 | C3 | 17.1° | 2.6° |
| C4 | C5 | C10 | C11 | 75.2° | 64.8° |
| C4 | C5 | C10 | C6 | 178.2° | 178.0° |
| C4 | C5 | C10 | C15 | 106.3° | 115.0° |
| C4 | C5 | C6 | N2 | 0.1° | 0.8° |
| C4 | C5 | C6 | O1 | 179.6° | 179.4° |
| N1 | C3 | C2 | C1 | 16.9° | 29.3° |
| N1 | C3 | C2 | N2 | 163.9° | 175.0° |
| N1 | C3 | C2 | C9 | 162.6° | 155.8° |
| N1 | C3 | N2 | C6 | 31.8° | 22.2° |
| N1 | C3 | N2 | C7 | 164.0° | 155.2° |
| C3 | N1 | C16 | H10 | 139.7° | 38.5° |
| C3 | N1 | C16 | H11 | 21.9° | 158.5° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C5 | 179.2° | 180.0° |
| C12 | C11 | C10 | C15 | 0.6° | 0.2° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H8 | 179.7° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C11 | C10 | C5 | C15 | 178.5° | 179.8° |
| C11 | C10 | C5 | C6 | 106.6° | 117.2° |
| C11 | C10 | C15 | C14 | 0.5° | 0.5° |
| C11 | C10 | C15 | H9 | 179.5° | 179.7° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | CL2 | 180.0° | 180.0° |
| C13 | C12 | C11 | H7 | 179.4° | 180.0° |
| C1 | C2 | C3 | C9 | 179.6° | 174.9° |
| C1 | C2 | C3 | N2 | 179.2° | 155.7° |
| C1 | C2 | C9 | C8 | 179.8° | 167.3° |
| C1 | C2 | C9 | H6 | 0.2° | 12.7° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C5 | C10 | C15 | C14 | 179.1° | 179.7° |
| C10 | C5 | C6 | N2 | 178.4° | 178.9° |
| C10 | C5 | C6 | O1 | 1.4° | 1.2° |
| C5 | C10 | C11 | H7 | 0.8° | 0.1° |
| C5 | C10 | C15 | H9 | 0.9° | 0.1° |
| C6 | C5 | C10 | C15 | 71.9° | 63.0° |
| C5 | C6 | N2 | C3 | 16.7° | 13.4° |
| C5 | C6 | N2 | O1 | 179.8° | 179.8° |
| C5 | C6 | N2 | C7 | 178.3° | 164.1° |
| C10 | C15 | C14 | C13 | 0.3° | 0.6° |
| C10 | C15 | C14 | H9 | 180.0° | 179.8° |
| C10 | C15 | C14 | CL2 | 179.9° | 179.7° |
| C15 | C10 | C11 | H7 | 179.4° | 179.7° |
| C13 | C14 | C15 | CL2 | 179.8° | 179.7° |
| C13 | C14 | C15 | H9 | 179.7° | 179.7° |
| C2 | C3 | N2 | C6 | 162.5° | 162.4° |
| C2 | C3 | N2 | C7 | 1.6° | 20.2° |
| C3 | C2 | C9 | C8 | 0.6° | 8.0° |
| C3 | C2 | C9 | H6 | 179.4° | 172.0° |
| C3 | C2 | C1 | H1 | 180.0° | 169.3° |
| C3 | C2 | C1 | H3 | 60.0° | 70.7° |
| C3 | C2 | C1 | H2 | 60.0° | 49.3° |
| N2 | C3 | C2 | C9 | 1.2° | 19.2° |
| C3 | N2 | C6 | C7 | 165.1° | 177.5° |
| C3 | N2 | C6 | O1 | 163.1° | 166.4° |
| C3 | N2 | C7 | C8 | 1.4° | 9.8° |
| C3 | N2 | C7 | H4 | 178.6° | 170.2° |
| C2 | C9 | C8 | H6 | 180.0° | 180.0° |
| C2 | C9 | C8 | C7 | 0.4° | 3.0° |
| C2 | C9 | C8 | H5 | 179.6° | 177.1° |
| C9 | C2 | C1 | H1 | 0.4° | 5.8° |
| C9 | C2 | C1 | H3 | 120.4° | 114.3° |
| C9 | C2 | C1 | H2 | 119.6° | 125.7° |
| C15 | C14 | C13 | H8 | 179.9° | 179.8° |
| CL2 | C14 | C13 | H8 | 0.0° | 0.1° |
| CL2 | C14 | C15 | H9 | 0.1° | 0.0° |
| C6 | N2 | C7 | C8 | 163.7° | 172.7° |
| C6 | N2 | C7 | H4 | 16.3° | 7.3° |
| C7 | N2 | C6 | O1 | 1.9° | 16.1° |
| N2 | C7 | C8 | C9 | 0.8° | 2.2° |
| N2 | C7 | C8 | H4 | 180.0° | 179.9° |
| N2 | C7 | C8 | H5 | 179.3° | 177.9° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 179.3° | 177.9° |
| C7 | C8 | C9 | H6 | 179.6° | 177.1° |
| H6 | C9 | C8 | H5 | 0.4° | 2.9° |
| H4 | C7 | C8 | H5 | 0.7° | 2.1° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
