CJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C11 | sing | 1.74Å | 1.79Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.47Å | Aromatic |
| CL1 | C13 | sing | 1.74Å | 1.78Å | |
| C21 | S20 | sing | 1.81Å | 1.68Å | |
| O23 | S20 | doub | 1.42Å | 1.45Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C8 | sing | 1.48Å | 1.48Å | |
| C10 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| S20 | N9 | sing | 1.66Å | 1.64Å | |
| S20 | O22 | doub | 1.42Å | 1.45Å | |
| C8 | N9 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.47Å | Aromatic |
| N9 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C16 | sing | 1.51Å | 1.50Å | |
| C7 | C3 | sing | 1.46Å | 1.48Å | Aromatic |
| C16 | N17 | sing | 1.47Å | 1.45Å | |
| C4 | C3 | doub | 1.41Å | 1.48Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.37Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| N17 | H9 | sing | 1.01Å | 1.00Å | |
| N17 | H10 | sing | 1.01Å | 1.00Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C11 | C12 | 121.5° | 120.1° |
| CL2 | C11 | C10 | 118.7° | 120.1° |
| C11 | C12 | C13 | 118.3° | 120.1° |
| C12 | C11 | C10 | 119.7° | 119.8° |
| C11 | C12 | H15 | 120.9° | 119.9° |
| C12 | C13 | CL1 | 117.6° | 119.9° |
| C12 | C13 | C14 | 122.7° | 120.3° |
| C13 | C12 | H15 | 120.9° | 119.9° |
| C11 | C10 | C8 | 118.9° | 120.2° |
| C11 | C10 | C15 | 119.9° | 119.7° |
| CL1 | C13 | C14 | 119.7° | 119.8° |
| C21 | S20 | O23 | 106.6° | 110.5° |
| C21 | S20 | N9 | 112.0° | 104.4° |
| C21 | S20 | O22 | 109.5° | 110.5° |
| S20 | C21 | H1 | 109.5° | 109.5° |
| S20 | C21 | H2 | 109.5° | 109.5° |
| S20 | C21 | H3 | 109.5° | 109.5° |
| O23 | S20 | N9 | 112.5° | 104.3° |
| O23 | S20 | O22 | 106.5° | 121.0° |
| C13 | C14 | C15 | 120.6° | 120.2° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C8 | C10 | C15 | 121.1° | 120.1° |
| C10 | C8 | N9 | 133.0° | 125.2° |
| C10 | C8 | C7 | 119.5° | 125.2° |
| C10 | C15 | C14 | 118.8° | 119.9° |
| C10 | C15 | H13 | 120.6° | 120.0° |
| N9 | S20 | O22 | 109.5° | 104.3° |
| S20 | N9 | C8 | 123.1° | 125.1° |
| S20 | N9 | C4 | 122.1° | 125.1° |
| N9 | C8 | C7 | 107.5° | 109.6° |
| C8 | N9 | C4 | 114.7° | 109.8° |
| C8 | C7 | C16 | 125.5° | 126.6° |
| C8 | C7 | C3 | 105.2° | 106.9° |
| N9 | C4 | C3 | 106.2° | 107.4° |
| N9 | C4 | C5 | 136.7° | 133.3° |
| C16 | C7 | C3 | 129.3° | 126.5° |
| C7 | C16 | N17 | 109.4° | 109.5° |
| C7 | C16 | H7 | 109.5° | 109.6° |
| C7 | C16 | H8 | 109.5° | 109.5° |
| C7 | C3 | C4 | 106.5° | 106.3° |
| C7 | C3 | C2 | 131.9° | 133.8° |
| N17 | C16 | H7 | 109.5° | 109.4° |
| N17 | C16 | H8 | 109.5° | 109.4° |
| C16 | N17 | H9 | 109.5° | 111.0° |
| C16 | N17 | H10 | 109.5° | 111.0° |
| C3 | C4 | C5 | 117.1° | 119.3° |
| C4 | C3 | C2 | 121.6° | 119.9° |
| C4 | C5 | C6 | 120.4° | 119.8° |
| C4 | C5 | H4 | 119.8° | 120.1° |
| C3 | C2 | C1 | 118.2° | 119.7° |
| C3 | C2 | H12 | 120.9° | 120.2° |
| C5 | C6 | C1 | 121.4° | 120.7° |
| C6 | C5 | H4 | 119.8° | 120.1° |
| C5 | C6 | H5 | 119.3° | 119.7° |
| C14 | C15 | H13 | 120.6° | 120.1° |
| C15 | C14 | H14 | 119.7° | 119.9° |
| C2 | C1 | C6 | 121.3° | 120.5° |
| C2 | C1 | H6 | 119.4° | 119.7° |
| C1 | C2 | H12 | 120.9° | 120.1° |
| C1 | C6 | H5 | 119.3° | 119.6° |
| C6 | C1 | H6 | 119.4° | 119.8° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H1 | C21 | H3 | 109.4° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.4° |
| H7 | C16 | H8 | 109.4° | 109.5° |
| H9 | N17 | H10 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C11 | C12 | C10 | 178.8° | 179.5° |
| CL2 | C11 | C12 | C13 | 179.6° | 180.0° |
| CL2 | C11 | C10 | C8 | 2.3° | 0.3° |
| CL2 | C11 | C10 | C15 | 179.5° | 179.9° |
| CL2 | C11 | C12 | H15 | 0.4° | 0.5° |
| C11 | C12 | C13 | H15 | 180.0° | 179.5° |
| C11 | C12 | C13 | CL1 | 179.6° | 179.7° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C12 | C11 | C10 | C8 | 178.8° | 179.8° |
| C12 | C11 | C10 | C15 | 1.6° | 0.6° |
| C13 | C12 | C11 | C10 | 0.8° | 0.5° |
| C12 | C13 | CL1 | C14 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C11 | C10 | C8 | C15 | 177.2° | 179.7° |
| C11 | C10 | C8 | N9 | 77.9° | 90.3° |
| C11 | C10 | C8 | C7 | 100.1° | 89.7° |
| C11 | C10 | C15 | C14 | 1.6° | 0.3° |
| C11 | C10 | C15 | H13 | 178.4° | 179.8° |
| C10 | C11 | C12 | H15 | 179.2° | 180.0° |
| CL1 | C13 | C14 | C15 | 179.6° | 180.0° |
| CL1 | C13 | C14 | H14 | 0.4° | 0.0° |
| CL1 | C13 | C12 | H15 | 0.4° | 0.3° |
| C21 | S20 | O23 | N9 | 123.2° | 111.7° |
| C21 | S20 | O23 | O22 | 116.9° | 131.5° |
| C21 | S20 | N9 | O22 | 121.7° | 116.1° |
| C21 | S20 | N9 | C8 | 140.2° | 90.3° |
| C21 | S20 | N9 | C4 | 41.1° | 90.0° |
| S20 | C21 | H1 | H2 | 120.0° | 120.1° |
| S20 | C21 | H1 | H3 | 120.0° | 120.0° |
| S20 | C21 | H2 | H3 | 120.0° | 120.0° |
| O23 | S20 | N9 | O22 | 118.2° | 127.9° |
| O23 | S20 | N9 | C8 | 20.1° | 153.7° |
| O23 | S20 | N9 | C4 | 161.3° | 26.0° |
| O23 | S20 | C21 | H1 | 180.0° | 43.2° |
| O23 | S20 | C21 | H2 | 60.0° | 163.3° |
| O23 | S20 | C21 | H3 | 60.0° | 76.8° |
| C13 | C14 | C15 | C10 | 0.9° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H13 | 179.1° | 179.9° |
| C14 | C13 | C12 | H15 | 179.9° | 179.7° |
| C10 | C8 | N9 | S20 | 1.7° | 0.0° |
| C10 | C8 | N9 | C7 | 178.2° | 180.0° |
| C10 | C8 | N9 | C4 | 179.6° | 179.7° |
| C10 | C8 | C7 | C16 | 0.5° | 0.0° |
| C10 | C8 | C7 | C3 | 179.7° | 179.8° |
| C8 | C10 | C15 | C14 | 178.7° | 180.0° |
| C8 | C10 | C15 | H13 | 1.3° | 0.1° |
| C15 | C10 | C8 | N9 | 104.9° | 90.0° |
| C15 | C10 | C8 | C7 | 77.1° | 90.0° |
| C10 | C15 | C14 | H13 | 180.0° | 179.9° |
| C10 | C15 | C14 | H14 | 179.2° | 179.9° |
| S20 | N9 | C8 | C4 | 178.8° | 179.7° |
| S20 | N9 | C8 | C7 | 179.9° | 180.0° |
| S20 | N9 | C4 | C3 | 179.6° | 180.0° |
| S20 | N9 | C4 | C5 | 0.3° | 0.0° |
| N9 | S20 | C21 | H1 | 56.5° | 68.4° |
| N9 | S20 | C21 | H2 | 63.5° | 51.6° |
| N9 | S20 | C21 | H3 | 176.5° | 171.6° |
| O22 | S20 | N9 | C8 | 98.1° | 25.8° |
| O22 | S20 | N9 | C4 | 80.6° | 153.9° |
| O22 | S20 | C21 | H1 | 65.2° | 180.0° |
| O22 | S20 | C21 | H2 | 174.8° | 60.0° |
| O22 | S20 | C21 | H3 | 54.8° | 59.9° |
| N9 | C8 | C7 | C16 | 179.0° | 180.0° |
| N9 | C8 | C7 | C3 | 1.3° | 0.2° |
| C8 | N9 | C4 | C3 | 0.9° | 0.3° |
| C8 | N9 | C4 | C5 | 179.1° | 179.8° |
| C7 | C8 | N9 | C4 | 1.4° | 0.3° |
| C8 | C7 | C16 | C3 | 179.7° | 179.8° |
| C8 | C7 | C16 | N17 | 102.2° | 90.0° |
| C8 | C7 | C3 | C4 | 0.8° | 0.0° |
| C8 | C7 | C3 | C2 | 179.6° | 179.9° |
| C8 | C7 | C16 | H7 | 17.8° | 150.0° |
| C8 | C7 | C16 | H8 | 137.8° | 29.9° |
| N9 | C4 | C3 | C7 | 0.0° | 0.2° |
| N9 | C4 | C3 | C5 | 180.0° | 180.0° |
| N9 | C4 | C3 | C2 | 179.7° | 179.9° |
| N9 | C4 | C5 | C6 | 179.6° | 180.0° |
| N9 | C4 | C5 | H4 | 0.4° | 0.0° |
| C7 | C16 | N17 | H7 | 120.0° | 120.1° |
| C7 | C16 | N17 | H8 | 120.0° | 120.0° |
| C16 | C7 | C3 | C4 | 179.5° | 179.8° |
| C16 | C7 | C3 | C2 | 0.1° | 0.1° |
| C7 | C16 | H7 | H8 | 120.1° | 120.1° |
| C7 | C16 | N17 | H9 | 180.0° | 180.0° |
| C7 | C16 | N17 | H10 | 60.0° | 56.0° |
| C3 | C7 | C16 | N17 | 77.5° | 90.3° |
| C7 | C3 | C4 | C2 | 179.7° | 179.9° |
| C7 | C3 | C4 | C5 | 180.0° | 179.9° |
| C7 | C3 | C2 | C1 | 179.6° | 179.8° |
| C3 | C7 | C16 | H7 | 162.5° | 29.7° |
| C3 | C7 | C16 | H8 | 42.5° | 149.8° |
| C7 | C3 | C2 | H12 | 0.4° | 0.1° |
| N17 | C16 | H7 | H8 | 120.0° | 119.9° |
| C16 | N17 | H9 | H10 | 120.0° | 124.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 179.8° | 179.9° |
| C3 | C2 | C1 | H12 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C3 | C2 | C1 | H6 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | H5 | 180.0° | 179.9° |
| C5 | C6 | C1 | H6 | 179.9° | 180.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C6 | H5 | 179.8° | 180.0° |
| C1 | C6 | C5 | H4 | 179.8° | 179.9° |
| C6 | C1 | C2 | H12 | 179.8° | 180.0° |
| H1 | C21 | H2 | H3 | 120.0° | 119.9° |
| H4 | C5 | C6 | H5 | 0.2° | 0.1° |
| H5 | C6 | C1 | H6 | 0.2° | 0.1° |
| H6 | C1 | C2 | H12 | 0.2° | 0.0° |
| H7 | C16 | N17 | H9 | 60.0° | 59.9° |
| H7 | C16 | N17 | H10 | 180.0° | 176.1° |
| H8 | C16 | N17 | H9 | 60.0° | 60.1° |
| H8 | C16 | N17 | H10 | 60.0° | 64.0° |
| H13 | C15 | C14 | H14 | 0.8° | 0.0° |
