4DC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C10 | sing | 1.51Å | 1.51Å | |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| S22 | C4 | sing | 1.76Å | 1.66Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | C8 | sing | 1.35Å | 1.36Å | |
| N7 | C17 | sing | 1.39Å | 1.37Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C10 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | O9 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C16 | C12 | sing | 1.54Å | 1.53Å | |
| C12 | C13 | sing | 1.54Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.54Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.55Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.55Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N21 | C17 | doub | 1.30Å | 1.35Å | Aromatic |
| C17 | S18 | sing | 1.71Å | 1.71Å | Aromatic |
| S18 | C19 | sing | 1.76Å | 1.74Å | Aromatic |
| C20 | C19 | doub | 1.33Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N21 | C20 | sing | 1.32Å | 1.37Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | S22 | sing | 1.81Å | 1.64Å | |
| O24 | S22 | doub | 1.42Å | 1.45Å | |
| S22 | O25 | doub | 1.42Å | 1.43Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 119.6° | 120.0° |
| C2 | C1 | C6 | 119.7° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C10 | C1 | C6 | 120.7° | 120.0° |
| C1 | C10 | C8 | 116.8° | 109.5° |
| C1 | C10 | C11 | 112.5° | 109.5° |
| C1 | C10 | H10 | 107.1° | 109.5° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | S22 | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| S22 | C4 | C5 | 120.7° | 120.0° |
| C4 | S22 | C23 | 109.6° | 104.5° |
| C4 | S22 | O24 | 106.7° | 104.3° |
| C4 | S22 | O25 | 112.7° | 104.3° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C8 | N7 | C17 | 122.2° | 120.0° |
| C8 | N7 | HN7 | 118.9° | 120.0° |
| N7 | C8 | C10 | 114.6° | 120.0° |
| N7 | C8 | O9 | 124.4° | 120.1° |
| C17 | N7 | HN7 | 118.9° | 120.0° |
| N7 | C17 | N21 | 125.4° | 124.9° |
| N7 | C17 | S18 | 122.5° | 125.0° |
| C10 | C8 | O9 | 121.0° | 119.9° |
| C8 | C10 | C11 | 106.2° | 109.4° |
| C8 | C10 | H10 | 107.1° | 109.5° |
| C11 | C10 | H10 | 106.6° | 109.4° |
| C10 | C11 | C12 | 116.6° | 109.5° |
| C10 | C11 | H11 | 107.7° | 109.5° |
| C10 | C11 | H11A | 107.7° | 109.5° |
| C12 | C11 | H11 | 107.7° | 109.4° |
| C12 | C11 | H11A | 107.6° | 109.4° |
| C11 | C12 | C16 | 112.1° | 110.0° |
| C11 | C12 | C13 | 110.1° | 110.1° |
| C11 | C12 | H12 | 109.1° | 110.0° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| C16 | C12 | C13 | 107.4° | 106.6° |
| C16 | C12 | H12 | 109.1° | 110.1° |
| C12 | C16 | C15 | 105.5° | 104.2° |
| C12 | C16 | H16 | 110.5° | 110.5° |
| C12 | C16 | H16A | 110.5° | 110.5° |
| C13 | C12 | H12 | 109.0° | 110.0° |
| C12 | C13 | C14 | 105.5° | 106.6° |
| C12 | C13 | H13 | 110.5° | 110.0° |
| C12 | C13 | H13A | 110.5° | 110.0° |
| C14 | C13 | H13 | 110.4° | 110.1° |
| C14 | C13 | H13A | 110.5° | 110.1° |
| C13 | C14 | C15 | 107.6° | 104.2° |
| C13 | C14 | H14 | 110.0° | 110.5° |
| C13 | C14 | H14A | 109.9° | 110.5° |
| H13 | C13 | H13A | 109.5° | 110.0° |
| C15 | C14 | H14 | 109.9° | 110.5° |
| C15 | C14 | H14A | 109.9° | 110.6° |
| C14 | C15 | C16 | 105.0° | 102.8° |
| C14 | C15 | H15 | 110.6° | 110.7° |
| C14 | C15 | H15A | 110.6° | 110.7° |
| H14 | C14 | H14A | 109.5° | 110.4° |
| C16 | C15 | H15 | 110.6° | 110.8° |
| C16 | C15 | H15A | 110.6° | 111.0° |
| C15 | C16 | H16 | 110.4° | 110.4° |
| C15 | C16 | H16A | 110.5° | 110.5° |
| H15 | C15 | H15A | 109.5° | 110.6° |
| H16 | C16 | H16A | 109.5° | 110.6° |
| N21 | C17 | S18 | 111.8° | 110.1° |
| C17 | N21 | C20 | 112.9° | 116.9° |
| C17 | S18 | C19 | 92.7° | 90.3° |
| S18 | C19 | C20 | 107.3° | 108.1° |
| S18 | C19 | H19 | 126.3° | 125.9° |
| C20 | C19 | H19 | 126.3° | 126.0° |
| C19 | C20 | N21 | 115.2° | 114.6° |
| C19 | C20 | H20 | 122.4° | 122.7° |
| N21 | C20 | H20 | 122.4° | 122.7° |
| C23 | S22 | O24 | 111.3° | 110.5° |
| C23 | S22 | O25 | 110.3° | 110.5° |
| S22 | C23 | H23 | 109.5° | 109.4° |
| S22 | C23 | H23A | 109.5° | 109.5° |
| S22 | C23 | H23B | 109.5° | 109.4° |
| O24 | S22 | O25 | 106.2° | 121.0° |
| H23 | C23 | H23A | 109.4° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | C6 | 178.4° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | H3 | 178.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.7° | 0.6° |
| C2 | C1 | C6 | H6 | 179.2° | 179.8° |
| C2 | C1 | C10 | C8 | 124.4° | 60.3° |
| C2 | C1 | C10 | C11 | 112.4° | 59.7° |
| C2 | C1 | C10 | H10 | 4.4° | 179.7° |
| C10 | C1 | C2 | C3 | 178.3° | 180.0° |
| C10 | C1 | C2 | H2 | 1.7° | 0.0° |
| C10 | C1 | C6 | C5 | 179.1° | 179.7° |
| C10 | C1 | C6 | H6 | 0.9° | 0.1° |
| C1 | C10 | C8 | N7 | 154.3° | 177.2° |
| C1 | C10 | C8 | C11 | 126.4° | 120.0° |
| C1 | C10 | C8 | H10 | 120.0° | 120.0° |
| C1 | C10 | C8 | O9 | 26.2° | 2.8° |
| C1 | C10 | C11 | H10 | 117.1° | 120.0° |
| C1 | C10 | C11 | C12 | 59.1° | 66.1° |
| C1 | C10 | C11 | H11 | 62.0° | 53.8° |
| C1 | C10 | C11 | H11A | 179.9° | 173.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.4° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 179.7° | 179.7° |
| C6 | C1 | C10 | C8 | 57.2° | 120.0° |
| C6 | C1 | C10 | C11 | 66.0° | 120.0° |
| C6 | C1 | C10 | H10 | 177.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | S22 | 178.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| H2 | C2 | C3 | C4 | 178.7° | 180.0° |
| H2 | C2 | C3 | H3 | 1.3° | 0.1° |
| C3 | C4 | S22 | C5 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C3 | C4 | S22 | C23 | 34.0° | 90.0° |
| C3 | C4 | S22 | O24 | 86.6° | 153.9° |
| C3 | C4 | S22 | O25 | 157.3° | 26.1° |
| H3 | C3 | C4 | S22 | 2.0° | 0.0° |
| H3 | C3 | C4 | C5 | 178.4° | 179.9° |
| S22 | C4 | C5 | C6 | 178.8° | 179.8° |
| S22 | C4 | C5 | H5 | 1.2° | 0.1° |
| C4 | S22 | C23 | O24 | 117.7° | 111.7° |
| C4 | S22 | C23 | O25 | 124.6° | 111.6° |
| C4 | S22 | O24 | O25 | 120.4° | 116.8° |
| C4 | S22 | C23 | H23 | 180.0° | 60.0° |
| C4 | S22 | C23 | H23A | 60.0° | 180.0° |
| C4 | S22 | C23 | H23B | 60.0° | 60.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.6° | 179.8° |
| C5 | C4 | S22 | C23 | 146.4° | 90.1° |
| C5 | C4 | S22 | O24 | 93.0° | 26.0° |
| C5 | C4 | S22 | O25 | 23.1° | 153.9° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| C8 | N7 | C17 | HN7 | 180.0° | 180.0° |
| N7 | C8 | C10 | O9 | 179.5° | 180.0° |
| N7 | C8 | C10 | C11 | 79.3° | 57.2° |
| N7 | C8 | C10 | H10 | 34.3° | 62.7° |
| C8 | N7 | C17 | N21 | 176.4° | 0.3° |
| C8 | N7 | C17 | S18 | 9.7° | 180.0° |
| C17 | N7 | C8 | C10 | 175.3° | 174.9° |
| C17 | N7 | C8 | O9 | 4.2° | 5.1° |
| N7 | C17 | N21 | S18 | 174.4° | 179.7° |
| N7 | C17 | S18 | C19 | 174.5° | 180.0° |
| N7 | C17 | N21 | C20 | 174.4° | 179.8° |
| HN7 | N7 | C8 | C10 | 4.7° | 5.1° |
| HN7 | N7 | C8 | O9 | 175.8° | 174.9° |
| HN7 | N7 | C17 | N21 | 3.6° | 179.7° |
| HN7 | N7 | C17 | S18 | 170.3° | 0.0° |
| C8 | C10 | C11 | H10 | 114.0° | 119.9° |
| C8 | C10 | C11 | C12 | 171.9° | 173.8° |
| C8 | C10 | C11 | H11 | 67.0° | 66.2° |
| C8 | C10 | C11 | H11A | 50.9° | 53.9° |
| O9 | C8 | C10 | C11 | 100.2° | 122.8° |
| O9 | C8 | C10 | H10 | 146.2° | 117.3° |
| C10 | C11 | C12 | H11 | 121.1° | 120.0° |
| C10 | C11 | C12 | H11A | 121.0° | 120.0° |
| C10 | C11 | H11 | H11A | 116.8° | 120.1° |
| C10 | C11 | C12 | C16 | 63.2° | 67.8° |
| C10 | C11 | C12 | C13 | 177.4° | 175.0° |
| C10 | C11 | C12 | H12 | 57.8° | 53.6° |
| H10 | C10 | C11 | C12 | 58.0° | 53.9° |
| H10 | C10 | C11 | H11 | 179.0° | 173.9° |
| H10 | C10 | C11 | H11A | 63.0° | 66.1° |
| C12 | C11 | H11 | H11A | 116.7° | 119.9° |
| C11 | C12 | C16 | C13 | 121.0° | 119.3° |
| C11 | C12 | C16 | H12 | 121.0° | 121.4° |
| C11 | C12 | C13 | H12 | 119.7° | 121.4° |
| C11 | C12 | C13 | C14 | 117.0° | 119.3° |
| C11 | C12 | C13 | H13 | 123.7° | 121.4° |
| C11 | C12 | C13 | H13A | 2.4° | 0.1° |
| C11 | C12 | C16 | C15 | 99.0° | 142.9° |
| C11 | C12 | C16 | H16 | 20.4° | 24.3° |
| C11 | C12 | C16 | H16A | 141.7° | 98.4° |
| H11 | C11 | C12 | C16 | 175.7° | 172.2° |
| H11 | C11 | C12 | C13 | 56.3° | 55.0° |
| H11 | C11 | C12 | H12 | 63.3° | 66.4° |
| H11A | C11 | C12 | C16 | 57.8° | 52.2° |
| H11A | C11 | C12 | C13 | 61.6° | 65.0° |
| H11A | C11 | C12 | H12 | 178.8° | 173.6° |
| C16 | C12 | C13 | H12 | 118.1° | 119.3° |
| C16 | C12 | C13 | C14 | 5.3° | 0.0° |
| C16 | C12 | C13 | H13 | 114.1° | 119.3° |
| C16 | C12 | C13 | H13A | 124.6° | 119.4° |
| C12 | C16 | C15 | C14 | 30.4° | 37.9° |
| C12 | C16 | C15 | H16 | 119.4° | 118.7° |
| C12 | C16 | C15 | H16A | 119.4° | 118.7° |
| C12 | C16 | C15 | H15 | 149.7° | 80.4° |
| C12 | C16 | C15 | H15A | 88.9° | 156.3° |
| C12 | C16 | H16 | H16A | 121.8° | 122.7° |
| C12 | C13 | C14 | H13 | 119.4° | 119.3° |
| C12 | C13 | C14 | H13A | 119.4° | 119.3° |
| C12 | C13 | H13 | H13A | 121.9° | 121.3° |
| C12 | C13 | C14 | C15 | 13.8° | 23.6° |
| C12 | C13 | C14 | H14 | 105.9° | 142.3° |
| C12 | C13 | C14 | H14A | 133.5° | 95.1° |
| C13 | C12 | C16 | C15 | 22.0° | 23.6° |
| C13 | C12 | C16 | H16 | 141.4° | 95.1° |
| C13 | C12 | C16 | H16A | 97.3° | 142.2° |
| H12 | C12 | C13 | C14 | 123.3° | 119.3° |
| H12 | C12 | C13 | H13 | 4.0° | 0.0° |
| H12 | C12 | C13 | H13A | 117.3° | 121.3° |
| H12 | C12 | C16 | C15 | 140.0° | 95.7° |
| H12 | C12 | C16 | H16 | 100.6° | 145.7° |
| H12 | C12 | C16 | H16A | 20.6° | 23.0° |
| C14 | C13 | H13 | H13A | 121.8° | 121.4° |
| C13 | C14 | C15 | H14 | 119.7° | 118.7° |
| C13 | C14 | C15 | H14A | 119.7° | 118.7° |
| C13 | C14 | H14 | H14A | 120.8° | 122.6° |
| C13 | C14 | C15 | C16 | 27.5° | 37.9° |
| C13 | C14 | C15 | H15 | 146.7° | 80.4° |
| C13 | C14 | C15 | H15A | 91.8° | 156.5° |
| H13 | C13 | C14 | C15 | 133.2° | 95.7° |
| H13 | C13 | C14 | H14 | 13.5° | 23.0° |
| H13 | C13 | C14 | H14A | 107.1° | 145.5° |
| H13A | C13 | C14 | C15 | 105.6° | 142.9° |
| H13A | C13 | C14 | H14 | 134.7° | 98.4° |
| H13A | C13 | C14 | H14A | 14.1° | 24.2° |
| C15 | C14 | H14 | H14A | 120.9° | 122.7° |
| C14 | C15 | C16 | H15 | 119.3° | 118.3° |
| C14 | C15 | C16 | H15A | 119.3° | 118.4° |
| C14 | C15 | H15 | H15A | 122.1° | 123.1° |
| C14 | C15 | C16 | H16 | 149.7° | 80.8° |
| C14 | C15 | C16 | H16A | 89.0° | 156.6° |
| H14 | C14 | C15 | C16 | 92.3° | 156.6° |
| H14 | C14 | C15 | H15 | 27.0° | 38.3° |
| H14 | C14 | C15 | H15A | 148.4° | 84.8° |
| H14A | C14 | C15 | C16 | 147.2° | 80.8° |
| H14A | C14 | C15 | H15 | 93.6° | 160.9° |
| H14A | C14 | C15 | H15A | 27.9° | 37.8° |
| C16 | C15 | H15 | H15A | 122.1° | 123.5° |
| C15 | C16 | H16 | H16A | 121.8° | 122.6° |
| H15 | C15 | C16 | H16 | 91.0° | 160.9° |
| H15 | C15 | C16 | H16A | 30.3° | 38.3° |
| H15A | C15 | C16 | H16 | 30.4° | 37.6° |
| H15A | C15 | C16 | H16A | 151.7° | 85.0° |
| N21 | C17 | S18 | C19 | 0.1° | 0.3° |
| C17 | N21 | C20 | C19 | 0.1° | 0.5° |
| C17 | N21 | C20 | H20 | 179.9° | 179.8° |
| C17 | S18 | C19 | C20 | 0.2° | 0.0° |
| C17 | S18 | C19 | H19 | 179.8° | 180.0° |
| S18 | C17 | N21 | C20 | 0.0° | 0.5° |
| S18 | C19 | C20 | H19 | 180.0° | 179.9° |
| S18 | C19 | C20 | N21 | 0.2° | 0.3° |
| S18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C20 | N21 | H20 | 180.0° | 179.7° |
| H19 | C19 | C20 | N21 | 179.8° | 179.8° |
| H19 | C19 | C20 | H20 | 0.2° | 0.1° |
| C23 | S22 | O24 | O25 | 120.1° | 131.5° |
| S22 | C23 | H23 | H23A | 120.0° | 120.0° |
| S22 | C23 | H23 | H23B | 120.0° | 119.9° |
| S22 | C23 | H23A | H23B | 120.0° | 120.0° |
| O24 | S22 | C23 | H23 | 62.2° | 51.7° |
| O24 | S22 | C23 | H23A | 177.8° | 68.3° |
| O24 | S22 | C23 | H23B | 57.8° | 171.6° |
| O25 | S22 | C23 | H23 | 55.4° | 171.6° |
| O25 | S22 | C23 | H23A | 64.6° | 68.4° |
| O25 | S22 | C23 | H23B | 175.4° | 51.7° |
| H23 | C23 | H23A | H23B | 120.0° | 120.1° |
