0MX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C8 | sing | 1.48Å | 1.49Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.34Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | N4 | sing | 1.66Å | 1.61Å | |
| S1 | C14 | sing | 1.76Å | 1.62Å | |
| CL1 | C18 | sing | 1.74Å | 1.52Å | |
| C2 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| N2 | C7 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| N3 | C7 | sing | 1.40Å | 1.38Å | |
| N3 | C20 | sing | 1.35Å | 1.35Å | |
| O3 | C20 | doub | 1.22Å | 1.21Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| N4 | C11 | sing | 1.40Å | 1.36Å | |
| O4 | C21 | sing | 1.35Å | 1.27Å | Aromatic |
| O4 | C22 | sing | 1.34Å | 1.48Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.50Å | |
| C21 | C24 | doub | 1.37Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.5° | 120.2° |
| C2 | C1 | C8 | 122.5° | 119.9° |
| C1 | C2 | C3 | 120.5° | 120.7° |
| C1 | C2 | H2 | 119.7° | 119.6° |
| C4 | C1 | C8 | 117.2° | 119.9° |
| C1 | C4 | C5 | 120.4° | 119.4° |
| C1 | C4 | H4 | 119.8° | 120.3° |
| C1 | C8 | C9 | 118.2° | 120.1° |
| C1 | C8 | C13 | 122.3° | 120.1° |
| N2 | N1 | C6 | 109.7° | 109.2° |
| N1 | N2 | C7 | 107.0° | 110.1° |
| N2 | N1 | HN1 | 125.1° | 125.4° |
| N1 | C6 | C3 | 131.2° | 133.6° |
| N1 | C6 | C5 | 107.6° | 106.8° |
| C6 | N1 | HN1 | 125.2° | 125.3° |
| O1 | S1 | O2 | 108.5° | 123.2° |
| O1 | S1 | N4 | 109.5° | 106.4° |
| O1 | S1 | C14 | 111.6° | 106.4° |
| O2 | S1 | N4 | 111.9° | 106.4° |
| O2 | S1 | C14 | 110.6° | 106.4° |
| N4 | S1 | C14 | 104.8° | 107.2° |
| S1 | N4 | C11 | 123.7° | 120.0° |
| S1 | N4 | HN4 | 105.8° | 120.0° |
| S1 | C14 | C15 | 120.0° | 120.0° |
| S1 | C14 | C19 | 121.1° | 120.0° |
| CL1 | C18 | C17 | 119.9° | 120.0° |
| CL1 | C18 | C19 | 121.1° | 120.0° |
| C2 | C3 | C6 | 119.0° | 120.2° |
| C3 | C2 | H2 | 119.8° | 119.7° |
| C2 | C3 | H3 | 120.5° | 120.0° |
| N2 | C7 | N3 | 116.2° | 126.2° |
| N2 | C7 | C5 | 109.8° | 107.6° |
| C3 | C6 | C5 | 121.2° | 119.7° |
| C6 | C3 | H3 | 120.5° | 119.9° |
| C7 | N3 | C20 | 130.9° | 120.0° |
| N3 | C7 | C5 | 133.9° | 126.2° |
| C7 | N3 | HN3 | 114.5° | 120.0° |
| N3 | C20 | O3 | 123.5° | 120.0° |
| N3 | C20 | C21 | 123.2° | 120.0° |
| C20 | N3 | HN3 | 114.6° | 120.0° |
| O3 | C20 | C21 | 113.0° | 120.0° |
| C4 | C5 | C6 | 119.2° | 119.8° |
| C4 | C5 | C7 | 135.0° | 133.8° |
| C5 | C4 | H4 | 119.8° | 120.3° |
| N4 | C11 | C10 | 118.9° | 120.0° |
| N4 | C11 | C12 | 121.6° | 120.0° |
| C11 | N4 | HN4 | 105.8° | 120.0° |
| C21 | O4 | C22 | 106.8° | 109.4° |
| O4 | C21 | C20 | 116.9° | 126.0° |
| O4 | C21 | C24 | 112.7° | 108.1° |
| O4 | C22 | C23 | 105.4° | 108.8° |
| O4 | C22 | H22 | 127.3° | 125.7° |
| C6 | C5 | C7 | 105.8° | 106.3° |
| C9 | C8 | C13 | 119.2° | 119.9° |
| C8 | C9 | C10 | 121.3° | 120.0° |
| C8 | C9 | H9 | 119.4° | 120.0° |
| C8 | C13 | C12 | 119.2° | 120.0° |
| C8 | C13 | H13 | 120.4° | 120.0° |
| C9 | C10 | C11 | 119.5° | 120.0° |
| C10 | C9 | H9 | 119.4° | 120.0° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | C12 | 119.5° | 120.1° |
| C11 | C10 | H10 | 120.3° | 119.9° |
| C11 | C12 | C13 | 121.2° | 120.1° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C13 | C12 | H12 | 119.4° | 120.0° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| C15 | C14 | C19 | 118.8° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C14 | C19 | C18 | 121.0° | 120.0° |
| C14 | C19 | H19 | 119.5° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.1° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.7° | 119.9° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | C19 | 118.9° | 120.0° |
| C18 | C17 | H17 | 119.6° | 120.0° |
| C18 | C19 | H19 | 119.5° | 120.0° |
| C20 | C21 | C24 | 129.9° | 125.9° |
| C21 | C24 | C23 | 106.4° | 106.6° |
| C21 | C24 | H24 | 126.8° | 126.7° |
| C22 | C23 | C24 | 108.5° | 107.1° |
| C23 | C22 | H22 | 127.3° | 125.6° |
| C22 | C23 | H23 | 125.8° | 126.4° |
| C24 | C23 | H23 | 125.7° | 126.4° |
| C23 | C24 | H24 | 126.8° | 126.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | C8 | 170.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 2.1° | 0.0° |
| C2 | C1 | C4 | C5 | 5.2° | 0.0° |
| C2 | C1 | C8 | C9 | 26.1° | 0.0° |
| C2 | C1 | C8 | C13 | 160.6° | 179.7° |
| C1 | C2 | C3 | H3 | 177.9° | 179.9° |
| C2 | C1 | C4 | H4 | 174.8° | 180.0° |
| C4 | C1 | C2 | C3 | 4.9° | 0.0° |
| C1 | C4 | C5 | H4 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 2.7° | 0.0° |
| C1 | C4 | C5 | C7 | 178.2° | 180.0° |
| C4 | C1 | C8 | C9 | 143.6° | 179.8° |
| C4 | C1 | C8 | C13 | 29.7° | 0.5° |
| C4 | C1 | C2 | H2 | 175.2° | 180.0° |
| C8 | C1 | C2 | C3 | 174.3° | 179.8° |
| C8 | C1 | C4 | C5 | 175.2° | 179.7° |
| C1 | C8 | C9 | C13 | 173.5° | 179.7° |
| C1 | C8 | C9 | C10 | 176.7° | 180.0° |
| C1 | C8 | C13 | C12 | 176.0° | 179.7° |
| C8 | C1 | C2 | H2 | 5.7° | 0.2° |
| C8 | C1 | C4 | H4 | 4.8° | 0.2° |
| C1 | C8 | C9 | H9 | 3.3° | 0.0° |
| C1 | C8 | C13 | H13 | 4.0° | 0.0° |
| N2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| N2 | N1 | C6 | C3 | 179.6° | 179.9° |
| N1 | N2 | C7 | N3 | 178.3° | 180.0° |
| N2 | N1 | C6 | C5 | 0.5° | 0.0° |
| N1 | N2 | C7 | C5 | 0.8° | 0.0° |
| N1 | C6 | C3 | C2 | 179.3° | 180.0° |
| C6 | N1 | N2 | C7 | 0.2° | 0.0° |
| N1 | C6 | C3 | C5 | 179.8° | 179.9° |
| N1 | C6 | C5 | C4 | 179.7° | 180.0° |
| N1 | C6 | C5 | C7 | 1.0° | 0.0° |
| N1 | C6 | C3 | H3 | 0.7° | 0.1° |
| O1 | S1 | O2 | N4 | 120.8° | 123.0° |
| O1 | S1 | O2 | C14 | 122.7° | 123.0° |
| O1 | S1 | N4 | C14 | 119.9° | 113.5° |
| O1 | S1 | N4 | C11 | 52.5° | 50.7° |
| O1 | S1 | C14 | C15 | 156.2° | 18.0° |
| O1 | S1 | C14 | C19 | 26.9° | 161.8° |
| O1 | S1 | N4 | HN4 | 174.4° | 129.2° |
| O2 | S1 | N4 | C14 | 119.9° | 113.5° |
| O2 | S1 | N4 | C11 | 172.7° | 176.4° |
| O2 | S1 | C14 | C15 | 35.3° | 150.9° |
| O2 | S1 | C14 | C19 | 147.7° | 28.8° |
| O2 | S1 | N4 | HN4 | 65.3° | 3.7° |
| S1 | N4 | C11 | HN4 | 122.0° | 179.9° |
| S1 | N4 | C11 | C10 | 119.4° | 134.7° |
| S1 | N4 | C11 | C12 | 61.3° | 45.3° |
| N4 | S1 | C14 | C15 | 85.4° | 95.6° |
| N4 | S1 | C14 | C19 | 91.5° | 84.7° |
| C14 | S1 | N4 | C11 | 67.4° | 62.9° |
| S1 | C14 | C15 | C19 | 177.0° | 179.8° |
| S1 | C14 | C15 | C16 | 177.6° | 180.0° |
| S1 | C14 | C19 | C18 | 179.7° | 179.7° |
| C14 | S1 | N4 | HN4 | 54.6° | 117.2° |
| S1 | C14 | C15 | H15 | 2.4° | 0.0° |
| S1 | C14 | C19 | H19 | 0.3° | 0.0° |
| CL1 | C18 | C19 | C14 | 179.9° | 179.7° |
| CL1 | C18 | C17 | C16 | 178.7° | 180.0° |
| CL1 | C18 | C17 | C19 | 176.7° | 179.8° |
| CL1 | C18 | C17 | H17 | 1.3° | 0.0° |
| CL1 | C18 | C19 | H19 | 0.1° | 0.0° |
| C2 | C3 | C6 | H3 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 0.4° | 0.1° |
| N2 | C7 | N3 | C5 | 176.7° | 180.0° |
| N2 | C7 | N3 | C20 | 178.2° | 0.0° |
| N2 | C7 | C5 | C4 | 179.7° | 180.0° |
| N2 | C7 | C5 | C6 | 1.1° | 0.1° |
| C7 | N2 | N1 | HN1 | 179.8° | 179.9° |
| N2 | C7 | N3 | HN3 | 1.8° | 180.0° |
| C3 | C6 | C5 | C4 | 0.1° | 0.0° |
| C3 | C6 | C5 | C7 | 179.2° | 180.0° |
| C3 | C6 | N1 | HN1 | 0.3° | 0.1° |
| C6 | C3 | C2 | H2 | 177.9° | 180.0° |
| C7 | N3 | C20 | HN3 | 180.0° | 180.0° |
| C7 | N3 | C20 | O3 | 1.9° | 0.0° |
| N3 | C7 | C5 | C4 | 2.9° | 0.0° |
| N3 | C7 | C5 | C6 | 178.0° | 180.0° |
| C7 | N3 | C20 | C21 | 171.3° | 180.0° |
| N3 | C20 | O3 | C21 | 173.8° | 180.0° |
| N3 | C20 | C21 | O4 | 11.1° | 0.1° |
| C20 | N3 | C7 | C5 | 1.5° | 180.0° |
| N3 | C20 | C21 | C24 | 178.2° | 180.0° |
| O3 | C20 | C21 | O4 | 162.7° | 180.0° |
| O3 | C20 | C21 | C24 | 8.0° | 0.0° |
| O3 | C20 | N3 | HN3 | 178.1° | 180.0° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| N4 | C11 | C10 | C9 | 179.3° | 180.0° |
| N4 | C11 | C10 | C12 | 179.3° | 180.0° |
| N4 | C11 | C12 | C13 | 179.6° | 179.7° |
| N4 | C11 | C10 | H10 | 0.7° | 0.0° |
| N4 | C11 | C12 | H12 | 0.4° | 0.1° |
| O4 | C21 | C20 | C24 | 170.7° | 180.0° |
| C21 | O4 | C22 | C23 | 2.3° | 0.0° |
| O4 | C21 | C24 | C23 | 3.7° | 0.0° |
| C21 | O4 | C22 | H22 | 177.7° | 180.0° |
| O4 | C21 | C24 | H24 | 176.3° | 180.0° |
| C22 | O4 | C21 | C20 | 176.0° | 180.0° |
| C22 | O4 | C21 | C24 | 3.7° | 0.0° |
| O4 | C22 | C23 | H22 | 180.0° | 180.0° |
| O4 | C22 | C23 | C24 | 0.1° | 0.0° |
| O4 | C22 | C23 | H23 | 179.9° | 180.0° |
| C5 | C6 | N1 | HN1 | 179.5° | 180.0° |
| C5 | C6 | C3 | H3 | 179.6° | 180.0° |
| C6 | C5 | C4 | H4 | 177.3° | 180.0° |
| C5 | C7 | N3 | HN3 | 178.5° | 0.0° |
| C7 | C5 | C4 | H4 | 1.8° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.8° | 0.0° |
| C9 | C8 | C13 | C12 | 2.8° | 0.6° |
| C8 | C9 | C10 | H10 | 178.2° | 180.0° |
| C9 | C8 | C13 | H13 | 177.2° | 179.7° |
| C13 | C8 | C9 | C10 | 3.2° | 0.3° |
| C8 | C13 | C12 | C11 | 1.1° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C8 | C9 | H9 | 176.8° | 179.7° |
| C8 | C13 | C12 | H12 | 178.9° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.2° |
| C10 | C11 | N4 | HN4 | 2.6° | 45.4° |
| C11 | C10 | C9 | H9 | 178.2° | 180.0° |
| C10 | C11 | C12 | H12 | 179.7° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | N4 | HN4 | 176.7° | 134.6° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 178.9° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.8° | 0.1° |
| C15 | C14 | C19 | C18 | 2.7° | 0.6° |
| C14 | C15 | C16 | H16 | 179.2° | 180.0° |
| C15 | C14 | C19 | H19 | 177.3° | 179.7° |
| C19 | C14 | C15 | C16 | 0.6° | 0.3° |
| C14 | C19 | C18 | C17 | 3.5° | 0.5° |
| C14 | C19 | C18 | H19 | 180.0° | 179.7° |
| C19 | C14 | C15 | H15 | 179.4° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 2.1° | 0.2° |
| C17 | C16 | C15 | H15 | 179.2° | 179.9° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C19 | H19 | 176.6° | 179.7° |
| C19 | C18 | C17 | H17 | 177.9° | 179.7° |
| C20 | C21 | C24 | C23 | 174.7° | 180.0° |
| C21 | C20 | N3 | HN3 | 8.7° | 0.0° |
| C20 | C21 | C24 | H24 | 5.3° | 0.1° |
| C21 | C24 | C23 | C22 | 2.0° | 0.0° |
| C21 | C24 | C23 | H24 | 180.0° | 180.0° |
| C21 | C24 | C23 | H23 | 178.1° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 178.0° | 180.0° |
| C24 | C23 | C22 | H22 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 2.1° | 0.1° |
| H9 | C9 | C10 | H10 | 1.8° | 0.0° |
| H12 | C12 | C13 | H13 | 1.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.8° | 0.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
| H23 | C23 | C24 | H24 | 1.9° | 0.0° |
