VIS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C14 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | C12 | sing | 1.48Å | 1.49Å | |
| CL1 | C11 | sing | 1.74Å | 1.73Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N | sing | 1.40Å | 1.41Å | |
| O2 | C7 | doub | 1.22Å | 1.23Å | |
| CL | C5 | sing | 1.74Å | 1.73Å | |
| N | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C4 | sing | 1.48Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.77Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | C | sing | 1.81Å | 1.75Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 118.0° | 119.4° |
| C17 | C16 | C15 | 119.8° | 118.5° |
| C16 | C17 | H4 | 121.0° | 120.3° |
| C17 | C16 | H5 | 120.1° | 120.7° |
| C17 | C18 | N1 | 123.6° | 120.9° |
| C17 | C18 | H3 | 118.2° | 119.5° |
| C18 | C17 | H4 | 121.0° | 120.4° |
| C16 | C15 | C14 | 118.7° | 119.1° |
| C15 | C16 | H5 | 120.1° | 120.7° |
| C16 | C15 | H6 | 120.6° | 120.5° |
| C18 | N1 | C14 | 117.7° | 121.6° |
| N1 | C18 | H3 | 118.2° | 119.6° |
| C15 | C14 | N1 | 122.1° | 120.5° |
| C15 | C14 | C12 | 121.7° | 119.7° |
| C14 | C15 | H6 | 120.6° | 120.5° |
| N1 | C14 | C12 | 116.2° | 119.7° |
| C14 | C12 | C11 | 122.1° | 120.1° |
| C14 | C12 | C13 | 119.8° | 120.1° |
| CL1 | C11 | C12 | 120.8° | 120.0° |
| CL1 | C11 | C10 | 118.3° | 120.0° |
| C11 | C12 | C13 | 118.2° | 119.9° |
| C12 | C11 | C10 | 120.9° | 120.0° |
| C12 | C13 | C8 | 121.1° | 119.8° |
| C12 | C13 | H7 | 119.4° | 120.1° |
| C11 | C10 | C9 | 120.0° | 120.2° |
| C11 | C10 | H1 | 120.0° | 119.9° |
| C13 | C8 | C9 | 119.6° | 120.0° |
| C13 | C8 | N | 119.6° | 120.0° |
| C8 | C13 | H7 | 119.5° | 120.1° |
| C10 | C9 | C8 | 120.2° | 120.2° |
| C9 | C10 | H1 | 120.0° | 120.0° |
| C10 | C9 | H2 | 119.9° | 119.9° |
| C9 | C8 | N | 120.6° | 120.0° |
| C8 | C9 | H2 | 119.9° | 119.9° |
| C8 | N | C7 | 126.6° | 120.0° |
| C8 | N | H8 | 116.7° | 120.0° |
| O2 | C7 | N | 123.2° | 120.0° |
| O2 | C7 | C4 | 121.0° | 120.0° |
| CL | C5 | C4 | 121.2° | 120.1° |
| CL | C5 | C6 | 117.2° | 120.1° |
| N | C7 | C4 | 115.8° | 120.0° |
| C7 | N | H8 | 116.7° | 120.0° |
| C7 | C4 | C5 | 123.4° | 120.2° |
| C7 | C4 | C3 | 118.6° | 120.2° |
| C4 | C5 | C6 | 121.6° | 119.8° |
| C5 | C4 | C3 | 117.9° | 119.7° |
| C5 | C6 | C1 | 119.0° | 120.2° |
| C5 | C6 | H11 | 120.5° | 119.9° |
| C4 | C3 | C2 | 121.2° | 119.9° |
| C4 | C3 | H9 | 119.4° | 120.1° |
| C6 | C1 | C2 | 121.0° | 120.3° |
| C6 | C1 | S | 119.2° | 119.9° |
| C1 | C6 | H11 | 120.5° | 119.9° |
| C3 | C2 | C1 | 119.2° | 120.2° |
| C2 | C3 | H9 | 119.4° | 120.0° |
| C3 | C2 | H10 | 120.4° | 120.0° |
| C2 | C1 | S | 119.8° | 119.9° |
| C1 | C2 | H10 | 120.4° | 119.9° |
| C1 | S | O1 | 108.2° | 104.3° |
| C1 | S | O | 108.3° | 104.3° |
| C1 | S | C | 104.4° | 104.4° |
| O1 | S | O | 118.1° | 121.1° |
| O1 | S | C | 108.5° | 110.5° |
| O | S | C | 108.6° | 110.5° |
| S | C | H12 | 109.5° | 109.5° |
| S | C | H13 | 109.5° | 109.5° |
| S | C | H14 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
| H12 | C | H14 | 109.5° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H4 | 180.0° | 179.8° |
| C17 | C16 | C15 | H5 | 180.0° | 179.8° |
| C16 | C17 | C18 | N1 | 0.2° | 0.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.6° |
| C16 | C17 | C18 | H3 | 179.8° | 180.0° |
| C17 | C16 | C15 | H6 | 179.9° | 179.9° |
| C18 | C17 | C16 | C15 | 0.1° | 0.3° |
| C17 | C18 | N1 | H3 | 180.0° | 180.0° |
| C17 | C18 | N1 | C14 | 0.4° | 0.0° |
| C18 | C17 | C16 | H5 | 179.9° | 180.0° |
| C16 | C15 | C14 | H6 | 180.0° | 179.3° |
| C16 | C15 | C14 | N1 | 0.3° | 0.6° |
| C16 | C15 | C14 | C12 | 177.3° | 179.7° |
| C15 | C16 | C17 | H4 | 179.9° | 180.0° |
| C18 | N1 | C14 | C15 | 0.5° | 0.3° |
| C18 | N1 | C14 | C12 | 177.2° | 180.0° |
| N1 | C18 | C17 | H4 | 179.8° | 179.7° |
| C15 | C14 | N1 | C12 | 177.7° | 179.6° |
| C15 | C14 | C12 | C11 | 71.3° | 133.0° |
| C15 | C14 | C12 | C13 | 109.1° | 47.1° |
| C14 | C15 | C16 | H5 | 180.0° | 179.7° |
| N1 | C14 | C12 | C11 | 111.0° | 47.4° |
| N1 | C14 | C12 | C13 | 68.6° | 132.6° |
| C14 | N1 | C18 | H3 | 179.6° | 180.0° |
| N1 | C14 | C15 | H6 | 179.8° | 180.0° |
| C14 | C12 | C11 | CL1 | 0.4° | 0.0° |
| C14 | C12 | C11 | C13 | 179.6° | 180.0° |
| C14 | C12 | C11 | C10 | 179.2° | 179.7° |
| C14 | C12 | C13 | C8 | 179.8° | 180.0° |
| C12 | C14 | C15 | H6 | 2.7° | 0.4° |
| C14 | C12 | C13 | H7 | 0.2° | 0.0° |
| CL1 | C11 | C12 | C10 | 179.7° | 179.7° |
| CL1 | C11 | C12 | C13 | 179.9° | 180.0° |
| CL1 | C11 | C10 | C9 | 179.9° | 180.0° |
| CL1 | C11 | C10 | H1 | 0.1° | 0.1° |
| C11 | C12 | C13 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.3° |
| C12 | C11 | C10 | H1 | 179.6° | 179.8° |
| C11 | C12 | C13 | H7 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.3° |
| C12 | C13 | C8 | H7 | 180.0° | 179.9° |
| C12 | C13 | C8 | C9 | 0.8° | 0.4° |
| C12 | C13 | C8 | N | 175.5° | 179.9° |
| C11 | C10 | C9 | H1 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H2 | 179.8° | 179.9° |
| C13 | C8 | C9 | C10 | 0.8° | 0.3° |
| C13 | C8 | C9 | N | 176.2° | 179.7° |
| C13 | C8 | N | C7 | 70.1° | 33.3° |
| C13 | C8 | C9 | H2 | 179.2° | 179.7° |
| C13 | C8 | N | H8 | 109.9° | 146.6° |
| C10 | C9 | C8 | H2 | 180.0° | 179.9° |
| C10 | C9 | C8 | N | 175.4° | 180.0° |
| C9 | C8 | N | C7 | 106.1° | 147.0° |
| C8 | C9 | C10 | H1 | 179.7° | 179.9° |
| C9 | C8 | C13 | H7 | 179.2° | 179.7° |
| C9 | C8 | N | H8 | 73.9° | 33.1° |
| C8 | N | C7 | O2 | 5.0° | 5.1° |
| C8 | N | C7 | H8 | 180.0° | 179.9° |
| C8 | N | C7 | C4 | 172.7° | 174.9° |
| N | C8 | C9 | H2 | 4.6° | 0.0° |
| N | C8 | C13 | H7 | 4.5° | 0.0° |
| O2 | C7 | N | C4 | 177.6° | 179.9° |
| O2 | C7 | C4 | C5 | 37.9° | 0.3° |
| O2 | C7 | C4 | C3 | 138.5° | 180.0° |
| O2 | C7 | N | H8 | 175.0° | 174.9° |
| CL | C5 | C4 | C7 | 5.0° | 0.1° |
| CL | C5 | C4 | C6 | 179.9° | 180.0° |
| CL | C5 | C4 | C3 | 178.6° | 179.8° |
| CL | C5 | C6 | C1 | 179.8° | 180.0° |
| CL | C5 | C6 | H11 | 0.2° | 0.0° |
| N | C7 | C4 | C5 | 144.5° | 179.7° |
| N | C7 | C4 | C3 | 39.2° | 0.0° |
| C7 | C4 | C5 | C3 | 176.3° | 179.7° |
| C7 | C4 | C5 | C6 | 175.1° | 180.0° |
| C7 | C4 | C3 | C2 | 175.4° | 179.9° |
| C4 | C7 | N | H8 | 7.3° | 5.0° |
| C7 | C4 | C3 | H9 | 4.6° | 0.1° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.2° |
| C5 | C4 | C3 | H9 | 178.9° | 179.8° |
| C4 | C5 | C6 | H11 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.3° |
| C5 | C6 | C1 | H11 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.2° | 0.3° |
| C5 | C6 | C1 | S | 176.9° | 180.0° |
| C4 | C3 | C2 | H9 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C4 | C3 | C2 | H10 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 1.3° | 0.3° |
| C6 | C1 | C2 | S | 178.1° | 179.6° |
| C6 | C1 | S | O1 | 5.9° | 26.0° |
| C6 | C1 | S | O | 134.9° | 153.9° |
| C6 | C1 | S | C | 109.5° | 90.1° |
| C6 | C1 | C2 | H10 | 178.7° | 179.7° |
| C3 | C2 | C1 | H10 | 180.0° | 179.9° |
| C3 | C2 | C1 | S | 176.8° | 180.0° |
| C2 | C1 | S | O1 | 176.0° | 153.6° |
| C2 | C1 | S | O | 46.9° | 25.7° |
| C2 | C1 | S | C | 68.6° | 90.3° |
| C1 | C2 | C3 | H9 | 179.9° | 179.9° |
| C2 | C1 | C6 | H11 | 178.8° | 179.7° |
| C1 | S | O1 | O | 123.3° | 116.8° |
| C1 | S | O1 | C | 112.7° | 111.7° |
| C1 | S | O | C | 112.8° | 111.7° |
| S | C1 | C2 | H10 | 3.2° | 0.1° |
| S | C1 | C6 | H11 | 3.1° | 0.1° |
| C1 | S | C | H12 | 180.0° | 60.0° |
| C1 | S | C | H13 | 60.0° | 180.0° |
| C1 | S | C | H14 | 60.0° | 60.0° |
| O1 | S | O | C | 123.9° | 131.5° |
| O1 | S | C | H12 | 64.8° | 171.6° |
| O1 | S | C | H13 | 55.2° | 68.4° |
| O1 | S | C | H14 | 175.2° | 51.6° |
| O | S | C | H12 | 64.7° | 51.6° |
| O | S | C | H13 | 175.3° | 68.3° |
| O | S | C | H14 | 55.3° | 171.6° |
| S | C | H12 | H13 | 120.0° | 120.0° |
| S | C | H12 | H14 | 120.0° | 120.1° |
| S | C | H13 | H14 | 120.0° | 120.0° |
| H1 | C10 | C9 | H2 | 0.2° | 0.0° |
| H3 | C18 | C17 | H4 | 0.2° | 0.2° |
| H4 | C17 | C16 | H5 | 0.1° | 0.2° |
| H5 | C16 | C15 | H6 | 0.1° | 0.3° |
| H9 | C3 | C2 | H10 | 0.1° | 0.0° |
| H12 | C | H13 | H14 | 120.0° | 119.9° |
