61Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.31Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.55Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.50Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.53Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.53Å | Aromatic |
| O1 | C6 | sing | 1.36Å | 1.40Å | |
| C6 | C5 | doub | 1.39Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.68Å | |
| C9 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.31Å | Aromatic |
| C10 | N2 | sing | 1.48Å | 1.47Å | |
| C13 | C12 | sing | 1.48Å | 1.53Å | |
| C13 | C18 | doub | 1.39Å | 1.32Å | Aromatic |
| C19 | C12 | doub | 1.33Å | 1.35Å | Aromatic |
| C19 | S1 | sing | 1.75Å | 1.76Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.51Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.40Å | |
| S1 | C20 | sing | 1.76Å | 1.83Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.52Å | Aromatic |
| C11 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C2 | sing | 1.42Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.48Å | 1.30Å | |
| N2 | C2 | sing | 1.38Å | 1.45Å | |
| C20 | N3 | sing | 1.34Å | 1.32Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| N3 | C1 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.78Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 119.6° | 120.0° |
| C7 | C8 | C9 | 117.5° | 120.1° |
| C8 | C7 | H2 | 120.2° | 120.0° |
| C7 | C8 | H3 | 121.3° | 120.0° |
| C7 | C6 | O1 | 117.7° | 120.1° |
| C7 | C6 | C5 | 122.0° | 119.9° |
| C6 | C7 | H2 | 120.2° | 120.0° |
| C8 | C9 | C10 | 131.7° | 131.7° |
| C8 | C9 | C4 | 125.0° | 120.0° |
| C9 | C8 | H3 | 121.2° | 119.9° |
| C14 | C15 | C16 | 121.5° | 120.1° |
| C15 | C14 | C13 | 118.8° | 119.9° |
| C14 | C15 | H6 | 119.2° | 119.9° |
| C15 | C14 | H8 | 120.6° | 120.1° |
| C15 | C16 | C17 | 119.6° | 120.3° |
| C16 | C15 | H6 | 119.3° | 120.0° |
| C15 | C16 | H9 | 120.2° | 119.8° |
| C14 | C13 | C12 | 127.9° | 120.1° |
| C14 | C13 | C18 | 119.1° | 119.7° |
| C13 | C14 | H8 | 120.6° | 120.0° |
| O1 | C6 | C5 | 120.4° | 120.0° |
| C6 | O1 | H14 | 109.5° | 113.9° |
| C6 | C5 | C4 | 118.7° | 120.0° |
| C6 | C5 | H1 | 120.7° | 120.0° |
| C10 | C9 | C4 | 103.3° | 108.2° |
| C9 | C10 | N2 | 105.9° | 105.7° |
| C9 | C10 | H4 | 110.4° | 110.0° |
| C9 | C10 | H5 | 110.4° | 110.5° |
| C9 | C4 | C5 | 117.3° | 120.0° |
| C9 | C4 | C3 | 105.1° | 108.3° |
| C16 | C17 | C18 | 118.9° | 120.1° |
| C16 | C17 | H7 | 120.6° | 119.9° |
| C17 | C16 | H9 | 120.2° | 119.9° |
| C10 | N2 | C3 | 99.9° | 104.0° |
| C10 | N2 | C2 | 111.4° | 111.0° |
| N2 | C10 | H4 | 110.4° | 110.2° |
| N2 | C10 | H5 | 110.3° | 110.2° |
| C12 | C13 | C18 | 113.0° | 120.1° |
| C13 | C12 | C19 | 115.9° | 122.8° |
| C13 | C12 | C11 | 124.2° | 122.8° |
| C13 | C18 | C17 | 122.1° | 119.9° |
| C13 | C18 | H10 | 118.9° | 120.1° |
| C12 | C19 | S1 | 112.8° | 111.3° |
| C19 | C12 | C11 | 119.7° | 114.4° |
| C12 | C19 | H11 | 123.6° | 124.3° |
| C19 | S1 | C20 | 86.9° | 92.4° |
| S1 | C19 | H11 | 123.6° | 124.4° |
| C12 | C11 | C20 | 104.9° | 112.1° |
| C12 | C11 | C2 | 138.8° | 130.3° |
| C5 | C4 | C3 | 137.6° | 131.7° |
| C4 | C5 | H1 | 120.7° | 120.0° |
| C4 | C3 | N2 | 125.7° | 105.6° |
| C4 | C3 | H12 | 105.3° | 110.2° |
| C4 | C3 | H13 | 105.3° | 110.2° |
| S1 | C20 | C11 | 115.7° | 109.9° |
| S1 | C20 | N3 | 119.6° | 131.1° |
| C18 | C17 | H7 | 120.6° | 120.0° |
| C17 | C18 | H10 | 119.0° | 120.0° |
| C20 | C11 | C2 | 116.3° | 117.7° |
| C11 | C20 | N3 | 124.7° | 119.1° |
| C11 | C2 | N2 | 123.7° | 120.5° |
| C11 | C2 | N1 | 118.8° | 119.0° |
| C3 | N2 | C2 | 124.8° | 111.1° |
| N2 | C3 | H12 | 105.3° | 110.2° |
| N2 | C3 | H13 | 105.3° | 110.3° |
| N2 | C2 | N1 | 117.2° | 120.5° |
| C20 | N3 | C1 | 113.8° | 121.0° |
| C2 | N1 | C1 | 120.2° | 121.1° |
| N3 | C1 | N1 | 126.2° | 122.1° |
| N3 | C1 | CL1 | 116.3° | 118.9° |
| N1 | C1 | CL1 | 117.5° | 118.9° |
| H4 | C10 | H5 | 109.4° | 110.1° |
| H12 | C3 | H13 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H2 | 180.0° | 179.8° |
| C7 | C8 | C9 | H3 | 180.0° | 179.8° |
| C8 | C7 | C6 | O1 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.1° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C7 | C8 | C9 | C4 | 0.1° | 0.6° |
| C6 | C7 | C8 | C9 | 0.1° | 0.2° |
| C7 | C6 | O1 | C5 | 179.8° | 179.9° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H1 | 179.9° | 179.9° |
| C6 | C7 | C8 | H3 | 179.9° | 180.0° |
| C7 | C6 | O1 | H14 | 180.0° | 90.0° |
| C8 | C9 | C10 | C4 | 179.6° | 179.5° |
| C8 | C9 | C10 | N2 | 179.6° | 163.1° |
| C8 | C9 | C4 | C5 | 0.1° | 0.6° |
| C8 | C9 | C4 | C3 | 179.8° | 179.6° |
| C9 | C8 | C7 | H2 | 179.9° | 180.0° |
| C8 | C9 | C10 | H4 | 60.9° | 78.0° |
| C8 | C9 | C10 | H5 | 60.1° | 43.8° |
| C14 | C15 | C16 | H6 | 180.0° | 179.9° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C15 | C14 | C13 | C12 | 179.2° | 180.0° |
| C15 | C14 | C13 | C18 | 1.3° | 0.3° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.1° |
| C15 | C16 | C17 | H9 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.4° | 0.3° |
| C15 | C16 | C17 | H7 | 179.6° | 179.8° |
| C16 | C15 | C14 | H8 | 179.6° | 180.0° |
| C14 | C13 | C12 | C18 | 178.1° | 179.7° |
| C14 | C13 | C12 | C19 | 64.1° | 123.9° |
| C14 | C13 | C12 | C11 | 121.1° | 56.1° |
| C14 | C13 | C18 | C17 | 1.7° | 0.3° |
| C13 | C14 | C15 | H6 | 179.6° | 180.0° |
| C14 | C13 | C18 | H10 | 178.3° | 179.7° |
| O1 | C6 | C5 | C4 | 179.9° | 179.9° |
| O1 | C6 | C5 | H1 | 0.1° | 0.0° |
| O1 | C6 | C7 | H2 | 0.1° | 0.2° |
| C6 | C5 | C4 | C9 | 0.2° | 0.4° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 179.8° | 180.0° |
| C5 | C6 | C7 | H2 | 179.8° | 179.7° |
| C5 | C6 | O1 | H14 | 0.2° | 90.0° |
| C9 | C10 | N2 | H4 | 119.5° | 118.9° |
| C9 | C10 | N2 | H5 | 119.5° | 119.4° |
| C10 | C9 | C4 | C5 | 179.8° | 179.8° |
| C10 | C9 | C4 | C3 | 0.2° | 0.1° |
| C9 | C10 | N2 | C3 | 0.2° | 27.4° |
| C9 | C10 | N2 | C2 | 133.9° | 147.0° |
| C10 | C9 | C8 | H3 | 0.4° | 0.2° |
| C9 | C10 | H4 | H5 | 121.6° | 122.0° |
| C4 | C9 | C10 | N2 | 0.0° | 17.4° |
| C9 | C4 | C5 | C3 | 179.9° | 179.7° |
| C9 | C4 | C3 | N2 | 0.4° | 17.2° |
| C9 | C4 | C5 | H1 | 179.9° | 179.7° |
| C4 | C9 | C8 | H3 | 179.9° | 179.7° |
| C4 | C9 | C10 | H4 | 119.5° | 101.5° |
| C4 | C9 | C10 | H5 | 119.4° | 136.7° |
| C9 | C4 | C3 | H12 | 122.6° | 136.3° |
| C9 | C4 | C3 | H13 | 121.8° | 101.9° |
| C16 | C17 | C18 | C13 | 1.3° | 0.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | H6 | 180.0° | 179.7° |
| C16 | C17 | C18 | H10 | 178.7° | 180.0° |
| C10 | N2 | C3 | C4 | 0.4° | 27.3° |
| C10 | N2 | C2 | C11 | 50.6° | 126.2° |
| C10 | N2 | C3 | C2 | 124.9° | 119.5° |
| C10 | N2 | C2 | N1 | 123.8° | 53.7° |
| N2 | C10 | H4 | H5 | 121.6° | 121.8° |
| C10 | N2 | C3 | H12 | 122.5° | 146.4° |
| C10 | N2 | C3 | H13 | 121.8° | 91.7° |
| C13 | C12 | C19 | C11 | 175.0° | 180.0° |
| C13 | C12 | C19 | S1 | 176.9° | 180.0° |
| C12 | C13 | C18 | C17 | 180.0° | 180.0° |
| C13 | C12 | C11 | C20 | 176.3° | 180.0° |
| C13 | C12 | C11 | C2 | 3.5° | 0.1° |
| C12 | C13 | C14 | H8 | 0.8° | 0.1° |
| C12 | C13 | C18 | H10 | 0.0° | 0.0° |
| C13 | C12 | C19 | H11 | 3.1° | 0.0° |
| C18 | C13 | C12 | C19 | 113.9° | 56.4° |
| C18 | C13 | C12 | C11 | 60.8° | 123.6° |
| C13 | C18 | C17 | H10 | 180.0° | 180.0° |
| C13 | C18 | C17 | H7 | 178.7° | 180.0° |
| C18 | C13 | C14 | H8 | 178.8° | 179.8° |
| C12 | C19 | S1 | H11 | 180.0° | 179.9° |
| C12 | C19 | S1 | C20 | 1.1° | 0.0° |
| C19 | C12 | C11 | C20 | 1.7° | 0.0° |
| C19 | C12 | C11 | C2 | 178.1° | 179.9° |
| S1 | C19 | C12 | C11 | 1.9° | 0.0° |
| C19 | S1 | C20 | C11 | 0.1° | 0.0° |
| C19 | S1 | C20 | N3 | 180.0° | 180.0° |
| C12 | C11 | C20 | S1 | 0.8° | 0.0° |
| C12 | C11 | C20 | C2 | 179.9° | 179.9° |
| C12 | C11 | C2 | N2 | 3.9° | 0.1° |
| C12 | C11 | C20 | N3 | 179.1° | 180.0° |
| C12 | C11 | C2 | N1 | 178.1° | 180.0° |
| C11 | C12 | C19 | H11 | 178.1° | 180.0° |
| C5 | C4 | C3 | N2 | 179.5° | 162.4° |
| C5 | C4 | C3 | H12 | 57.3° | 43.4° |
| C5 | C4 | C3 | H13 | 58.3° | 78.5° |
| C4 | C3 | N2 | H12 | 122.2° | 119.0° |
| C4 | C3 | N2 | H13 | 122.2° | 119.0° |
| C4 | C3 | N2 | C2 | 125.3° | 146.9° |
| C3 | C4 | C5 | H1 | 0.2° | 0.1° |
| C4 | C3 | H12 | H13 | 112.7° | 121.8° |
| S1 | C20 | C11 | N3 | 179.9° | 180.0° |
| S1 | C20 | C11 | C2 | 179.1° | 179.9° |
| S1 | C20 | N3 | C1 | 179.9° | 180.0° |
| C20 | S1 | C19 | H11 | 178.9° | 180.0° |
| C18 | C17 | C16 | H9 | 179.6° | 179.9° |
| C20 | C11 | C2 | N2 | 176.3° | 180.0° |
| C20 | C11 | C2 | N1 | 2.0° | 0.1° |
| C11 | C20 | N3 | C1 | 0.0° | 0.0° |
| C11 | C2 | N2 | C3 | 170.4° | 118.5° |
| C11 | C2 | N2 | N1 | 174.4° | 179.9° |
| C2 | C11 | C20 | N3 | 1.0° | 0.1° |
| C11 | C2 | N1 | C1 | 2.1° | 0.0° |
| C3 | N2 | C2 | N1 | 3.9° | 61.6° |
| C3 | N2 | C10 | H4 | 119.3° | 91.4° |
| C3 | N2 | C10 | H5 | 119.6° | 146.8° |
| N2 | C3 | H12 | H13 | 112.7° | 122.0° |
| N2 | C2 | N1 | C1 | 176.7° | 179.9° |
| C2 | N2 | C10 | H4 | 14.4° | 28.1° |
| C2 | N2 | C10 | H5 | 106.7° | 93.6° |
| C2 | N2 | C3 | H12 | 112.5° | 94.1° |
| C2 | N2 | C3 | H13 | 3.1° | 27.8° |
| C20 | N3 | C1 | N1 | 0.0° | 0.1° |
| C20 | N3 | C1 | CL1 | 179.6° | 180.0° |
| C2 | N1 | C1 | N3 | 1.1° | 0.1° |
| C2 | N1 | C1 | CL1 | 178.5° | 180.0° |
| N3 | C1 | N1 | CL1 | 179.6° | 179.9° |
| H2 | C7 | C8 | H3 | 0.1° | 0.2° |
| H6 | C15 | C14 | H8 | 0.4° | 0.1° |
| H6 | C15 | C16 | H9 | 0.0° | 0.1° |
| H7 | C17 | C16 | H9 | 0.4° | 0.0° |
| H7 | C17 | C18 | H10 | 1.3° | 0.0° |
