4CI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O35 | C34 | sing | 1.36Å | 1.36Å | |
| C34 | C36 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C37 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | O32 | sing | 1.35Å | 1.37Å | |
| C30 | C8 | sing | 1.50Å | 1.52Å | |
| O32 | C6 | sing | 1.35Å | 1.37Å | |
| C8 | O28 | sing | 1.46Å | 1.44Å | |
| C8 | C9 | sing | 1.50Å | 1.52Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| O28 | C27 | sing | 1.35Å | 1.46Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C26 | sing | 1.41Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.46Å | 1.48Å | |
| C26 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | O29 | doub | 1.22Å | 1.22Å | |
| C12 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N13 | sing | 1.40Å | 1.36Å | |
| C5 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N13 | sing | 1.35Å | 1.45Å | |
| C14 | S24 | doub | 1.60Å | 1.79Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| C25 | H1 | sing | 1.08Å | 1.08Å | |
| N13 | H2 | sing | 0.97Å | 1.00Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C37 | H10 | sing | 1.08Å | 1.08Å | |
| C36 | H11 | sing | 1.08Å | 1.08Å | |
| O35 | H12 | sing | 0.97Å | 0.95Å | |
| C33 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O35 | C34 | C36 | 120.0° | 120.0° |
| O35 | C34 | C33 | 120.4° | 120.1° |
| C34 | O35 | H12 | 109.5° | 114.0° |
| C36 | C34 | C33 | 119.5° | 119.9° |
| C34 | C36 | C37 | 120.1° | 119.9° |
| C34 | C36 | H11 | 119.9° | 120.0° |
| C34 | C33 | C31 | 120.4° | 120.2° |
| C34 | C33 | H13 | 119.8° | 119.9° |
| C36 | C37 | C30 | 121.1° | 120.3° |
| C36 | C37 | H10 | 119.4° | 119.8° |
| C37 | C36 | H11 | 120.0° | 120.0° |
| C33 | C31 | C30 | 120.9° | 119.7° |
| C33 | C31 | O32 | 118.1° | 119.2° |
| C31 | C33 | H13 | 119.8° | 119.9° |
| C37 | C30 | C31 | 118.0° | 120.0° |
| C37 | C30 | C8 | 121.6° | 119.3° |
| C30 | C37 | H10 | 119.5° | 119.9° |
| C30 | C31 | O32 | 121.0° | 121.1° |
| C31 | C30 | C8 | 120.4° | 120.7° |
| C31 | O32 | C6 | 122.0° | 120.2° |
| C30 | C8 | O28 | 111.5° | 109.4° |
| C30 | C8 | C9 | 109.9° | 110.2° |
| C30 | C8 | C7 | 112.7° | 110.8° |
| O32 | C6 | C7 | 121.3° | 121.1° |
| O32 | C6 | C5 | 117.9° | 119.1° |
| O28 | C8 | C9 | 102.1° | 106.3° |
| O28 | C8 | C7 | 103.3° | 109.4° |
| C8 | O28 | C27 | 109.7° | 109.1° |
| C9 | C8 | C7 | 116.6° | 110.7° |
| C8 | C9 | C10 | 128.8° | 131.7° |
| C8 | C9 | C26 | 111.9° | 106.4° |
| C8 | C7 | C6 | 120.2° | 120.7° |
| C8 | C7 | C4 | 121.5° | 119.3° |
| O28 | C27 | C26 | 106.1° | 110.1° |
| O28 | C27 | O29 | 126.6° | 125.0° |
| C9 | C10 | C11 | 119.4° | 117.0° |
| C10 | C9 | C26 | 119.3° | 121.9° |
| C9 | C10 | H7 | 120.3° | 121.5° |
| C10 | C11 | C12 | 120.7° | 121.8° |
| C10 | C11 | H6 | 119.6° | 119.1° |
| C11 | C10 | H7 | 120.3° | 121.5° |
| C9 | C26 | C27 | 107.0° | 108.1° |
| C9 | C26 | C25 | 123.1° | 120.9° |
| C7 | C6 | C5 | 120.9° | 119.8° |
| C6 | C7 | C4 | 118.2° | 120.0° |
| C6 | C5 | C2 | 120.4° | 120.1° |
| C6 | C5 | H14 | 119.8° | 119.9° |
| C11 | C12 | C25 | 119.0° | 121.7° |
| C11 | C12 | N13 | 124.0° | 119.2° |
| C12 | C11 | H6 | 119.7° | 119.1° |
| C7 | C4 | C3 | 120.8° | 120.3° |
| C7 | C4 | H8 | 119.6° | 119.8° |
| C27 | C26 | C25 | 129.9° | 131.0° |
| C26 | C27 | O29 | 127.3° | 124.9° |
| C26 | C25 | C12 | 118.5° | 116.8° |
| C26 | C25 | H1 | 120.8° | 121.6° |
| C25 | C12 | N13 | 116.8° | 119.1° |
| C12 | C25 | H1 | 120.7° | 121.6° |
| C12 | N13 | C14 | 126.5° | 120.0° |
| C12 | N13 | H2 | 116.8° | 120.0° |
| C5 | C2 | C3 | 119.6° | 119.9° |
| C5 | C2 | O1 | 119.8° | 120.0° |
| C2 | C5 | H14 | 119.8° | 120.0° |
| N13 | C14 | S24 | 108.0° | 120.1° |
| C14 | N13 | H2 | 116.8° | 120.0° |
| N13 | C14 | H3 | 126.0° | 120.0° |
| S24 | C14 | H3 | 126.0° | 120.0° |
| C4 | C3 | C2 | 120.1° | 119.9° |
| C3 | C4 | H8 | 119.6° | 119.8° |
| C4 | C3 | H9 | 120.0° | 120.0° |
| C3 | C2 | O1 | 120.6° | 120.1° |
| C2 | C3 | H9 | 119.9° | 120.0° |
| C2 | O1 | H15 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O35 | C34 | C36 | C33 | 180.0° | 180.0° |
| O35 | C34 | C36 | C37 | 179.9° | 179.9° |
| O35 | C34 | C33 | C31 | 180.0° | 179.9° |
| O35 | C34 | C36 | H11 | 0.1° | 0.1° |
| O35 | C34 | C33 | H13 | 0.0° | 0.0° |
| C34 | C36 | C37 | H11 | 180.0° | 180.0° |
| C36 | C34 | C33 | C31 | 0.0° | 0.0° |
| C34 | C36 | C37 | C30 | 0.0° | 0.0° |
| C34 | C36 | C37 | H10 | 180.0° | 180.0° |
| C36 | C34 | O35 | H12 | 180.0° | 90.0° |
| C36 | C34 | C33 | H13 | 180.0° | 180.0° |
| C33 | C34 | C36 | C37 | 0.1° | 0.0° |
| C34 | C33 | C31 | H13 | 180.0° | 179.9° |
| C34 | C33 | C31 | C30 | 0.1° | 0.0° |
| C34 | C33 | C31 | O32 | 179.9° | 179.8° |
| C33 | C34 | C36 | H11 | 179.9° | 179.9° |
| C33 | C34 | O35 | H12 | 0.0° | 89.9° |
| C36 | C37 | C30 | H10 | 180.0° | 180.0° |
| C36 | C37 | C30 | C31 | 0.1° | 0.1° |
| C36 | C37 | C30 | C8 | 179.7° | 180.0° |
| C33 | C31 | C30 | C37 | 0.2° | 0.1° |
| C33 | C31 | C30 | O32 | 179.8° | 179.8° |
| C33 | C31 | C30 | C8 | 179.7° | 179.9° |
| C33 | C31 | O32 | C6 | 166.8° | 160.4° |
| C37 | C30 | C31 | C8 | 179.6° | 179.9° |
| C37 | C30 | C31 | O32 | 179.9° | 179.7° |
| C37 | C30 | C8 | O28 | 76.8° | 42.6° |
| C37 | C30 | C8 | C9 | 35.7° | 73.9° |
| C37 | C30 | C8 | C7 | 167.6° | 163.2° |
| C30 | C37 | C36 | H11 | 180.0° | 180.0° |
| C30 | C31 | O32 | C6 | 13.5° | 19.8° |
| C31 | C30 | C8 | O28 | 103.6° | 137.5° |
| C31 | C30 | C8 | C9 | 143.9° | 106.0° |
| C31 | C30 | C8 | C7 | 12.0° | 16.9° |
| C31 | C30 | C37 | H10 | 179.9° | 179.9° |
| C30 | C31 | C33 | H13 | 179.9° | 179.9° |
| O32 | C31 | C30 | C8 | 0.5° | 0.2° |
| C31 | O32 | C6 | C7 | 12.2° | 19.7° |
| C31 | O32 | C6 | C5 | 167.1° | 160.4° |
| O32 | C31 | C33 | H13 | 0.1° | 0.3° |
| C30 | C8 | O28 | C9 | 117.4° | 119.0° |
| C30 | C8 | O28 | C7 | 121.2° | 121.5° |
| C30 | C8 | C9 | C7 | 129.8° | 122.9° |
| C30 | C8 | O28 | C27 | 134.3° | 119.2° |
| C30 | C8 | C9 | C10 | 48.9° | 61.3° |
| C30 | C8 | C9 | C26 | 128.4° | 118.5° |
| C30 | C8 | C7 | C6 | 13.3° | 16.9° |
| C30 | C8 | C7 | C4 | 169.7° | 163.2° |
| C8 | C30 | C37 | H10 | 0.4° | 0.0° |
| O32 | C6 | C7 | C8 | 2.1° | 0.1° |
| O32 | C6 | C7 | C5 | 179.2° | 179.9° |
| O32 | C6 | C7 | C4 | 179.3° | 179.8° |
| O32 | C6 | C5 | C2 | 180.0° | 179.9° |
| O32 | C6 | C5 | H14 | 0.0° | 0.2° |
| O28 | C8 | C9 | C7 | 111.7° | 118.7° |
| O28 | C8 | C9 | C10 | 167.3° | 179.8° |
| O28 | C8 | C9 | C26 | 10.0° | 0.1° |
| O28 | C8 | C7 | C6 | 107.2° | 137.6° |
| O28 | C8 | C7 | C4 | 69.9° | 42.5° |
| C8 | O28 | C27 | C26 | 18.2° | 0.3° |
| C8 | O28 | C27 | O29 | 160.5° | 179.9° |
| C9 | C8 | O28 | C27 | 17.0° | 0.2° |
| C8 | C9 | C10 | C26 | 177.1° | 179.9° |
| C8 | C9 | C10 | C11 | 178.4° | 180.0° |
| C9 | C8 | C7 | C6 | 141.7° | 105.7° |
| C9 | C8 | C7 | C4 | 41.2° | 74.3° |
| C8 | C9 | C26 | C27 | 0.8° | 0.1° |
| C8 | C9 | C26 | C25 | 178.8° | 180.0° |
| C8 | C9 | C10 | H7 | 1.6° | 0.2° |
| C7 | C8 | O28 | C27 | 104.4° | 119.3° |
| C7 | C8 | C9 | C10 | 80.9° | 61.6° |
| C7 | C8 | C9 | C26 | 101.8° | 118.5° |
| C8 | C7 | C6 | C4 | 177.2° | 179.9° |
| C8 | C7 | C6 | C5 | 178.7° | 179.9° |
| C8 | C7 | C4 | C3 | 178.7° | 180.0° |
| C8 | C7 | C4 | H8 | 1.3° | 0.1° |
| O28 | C27 | C26 | C9 | 11.3° | 0.2° |
| O28 | C27 | C26 | O29 | 178.7° | 179.8° |
| O28 | C27 | C26 | C25 | 168.2° | 179.8° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C26 | C27 | 178.4° | 180.0° |
| C10 | C9 | C26 | C25 | 1.2° | 0.0° |
| C9 | C10 | C11 | H6 | 179.8° | 180.0° |
| C11 | C10 | C9 | C26 | 1.3° | 0.1° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C25 | 1.0° | 0.0° |
| C10 | C11 | C12 | N13 | 178.0° | 180.0° |
| C9 | C26 | C27 | C25 | 179.5° | 180.0° |
| C9 | C26 | C27 | O29 | 167.4° | 180.0° |
| C9 | C26 | C25 | C12 | 0.1° | 0.0° |
| C9 | C26 | C25 | H1 | 179.9° | 180.0° |
| C26 | C9 | C10 | H7 | 178.7° | 180.0° |
| C7 | C6 | C5 | C2 | 0.8° | 0.0° |
| C6 | C7 | C4 | C3 | 1.5° | 0.1° |
| C6 | C7 | C4 | H8 | 178.5° | 179.9° |
| C7 | C6 | C5 | H14 | 179.2° | 179.9° |
| C5 | C6 | C7 | C4 | 1.5° | 0.1° |
| C6 | C5 | C2 | H14 | 180.0° | 179.9° |
| C6 | C5 | C2 | C3 | 0.0° | 0.1° |
| C6 | C5 | C2 | O1 | 179.9° | 180.0° |
| C11 | C12 | C25 | C26 | 1.1° | 0.0° |
| C11 | C12 | C25 | N13 | 177.2° | 180.0° |
| C11 | C12 | N13 | C14 | 11.2° | 137.1° |
| C11 | C12 | C25 | H1 | 178.8° | 180.0° |
| C11 | C12 | N13 | H2 | 168.8° | 42.9° |
| C12 | C11 | C10 | H7 | 179.8° | 179.9° |
| C7 | C4 | C3 | H8 | 180.0° | 180.0° |
| C7 | C4 | C3 | C2 | 0.8° | 0.0° |
| C7 | C4 | C3 | H9 | 179.2° | 180.0° |
| C27 | C26 | C25 | C12 | 179.5° | 180.0° |
| C27 | C26 | C25 | H1 | 0.5° | 0.0° |
| C25 | C26 | C27 | O29 | 13.1° | 0.0° |
| C26 | C25 | C12 | H1 | 180.0° | 180.0° |
| C26 | C25 | C12 | N13 | 178.3° | 180.0° |
| C25 | C12 | N13 | C14 | 165.9° | 42.9° |
| C25 | C12 | N13 | H2 | 14.1° | 137.1° |
| C25 | C12 | C11 | H6 | 179.0° | 180.0° |
| C12 | N13 | C14 | H2 | 180.0° | 180.0° |
| C12 | N13 | C14 | S24 | 163.5° | 5.4° |
| N13 | C12 | C25 | H1 | 1.7° | 0.0° |
| C12 | N13 | C14 | H3 | 16.5° | 174.6° |
| N13 | C12 | C11 | H6 | 2.0° | 0.0° |
| C5 | C2 | C3 | C4 | 0.0° | 0.2° |
| C5 | C2 | C3 | O1 | 179.9° | 179.9° |
| C5 | C2 | C3 | H9 | 180.0° | 179.9° |
| C5 | C2 | O1 | H15 | 180.0° | 90.0° |
| N13 | C14 | S24 | H3 | 180.0° | 180.0° |
| S24 | C14 | N13 | H2 | 16.5° | 174.5° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C4 | C3 | C2 | O1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H8 | 179.2° | 180.0° |
| C3 | C2 | C5 | H14 | 180.0° | 179.9° |
| C3 | C2 | O1 | H15 | 0.1° | 90.1° |
| O1 | C2 | C3 | H9 | 0.1° | 0.0° |
| O1 | C2 | C5 | H14 | 0.1° | 0.0° |
| H2 | N13 | C14 | H3 | 163.5° | 5.4° |
| H6 | C11 | C10 | H7 | 0.2° | 0.1° |
| H8 | C4 | C3 | H9 | 0.8° | 0.0° |
| H10 | C37 | C36 | H11 | 0.1° | 0.0° |
