UT2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O7 | sing | 1.43Å | 1.43Å | |
| O7 | C16 | sing | 1.36Å | 1.36Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| C14 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.77Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| S1 | N1 | sing | 1.66Å | 1.63Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.42Å | |
| C5 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | O4 | doub | 1.22Å | 1.22Å | |
| C9 | C10 | sing | 1.46Å | 1.47Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C11 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | S2 | sing | 1.76Å | 1.72Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| S2 | C13 | sing | 1.71Å | 1.71Å | Aromatic |
| C13 | N3 | sing | 1.48Å | 1.33Å | |
| N3 | O5 | sing | 1.22Å | 1.23Å | |
| N3 | O6 | doub | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O7 | C16 | 119.2° | 117.0° |
| O7 | C17 | H10 | 109.5° | 109.5° |
| O7 | C17 | H11 | 109.5° | 109.5° |
| O7 | C17 | H12 | 109.5° | 109.5° |
| O7 | C16 | C15 | 123.7° | 120.0° |
| O7 | C16 | C6 | 117.4° | 120.0° |
| C16 | C15 | C14 | 120.6° | 120.0° |
| C15 | C16 | C6 | 118.9° | 120.0° |
| C16 | C15 | H7 | 119.7° | 119.9° |
| C15 | C14 | C8 | 120.9° | 119.9° |
| C14 | C15 | H7 | 119.7° | 120.0° |
| C15 | C14 | H9 | 119.5° | 120.0° |
| C16 | C6 | S1 | 122.9° | 120.0° |
| C16 | C6 | C7 | 119.7° | 120.0° |
| O3 | S1 | C6 | 108.6° | 106.4° |
| O3 | S1 | N1 | 106.3° | 106.4° |
| O3 | S1 | O2 | 119.3° | 123.2° |
| C14 | C8 | C7 | 119.4° | 120.0° |
| C14 | C8 | N2 | 121.0° | 120.0° |
| C8 | C14 | H9 | 119.5° | 120.1° |
| S1 | C6 | C7 | 117.4° | 120.0° |
| C6 | S1 | N1 | 109.1° | 107.2° |
| C6 | S1 | O2 | 108.1° | 106.4° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C6 | C7 | H15 | 119.8° | 120.1° |
| N1 | S1 | O2 | 105.2° | 106.4° |
| S1 | N1 | C5 | 127.5° | 120.1° |
| S1 | N1 | H14 | 104.8° | 120.0° |
| N1 | C5 | C18 | 115.9° | 120.0° |
| N1 | C5 | C4 | 124.0° | 120.0° |
| C5 | N1 | H14 | 104.8° | 120.0° |
| C7 | C8 | N2 | 119.5° | 120.0° |
| C8 | C7 | H15 | 119.8° | 120.0° |
| C8 | N2 | C9 | 126.1° | 120.0° |
| C8 | N2 | H16 | 117.0° | 120.0° |
| C18 | C5 | C4 | 120.1° | 120.0° |
| C5 | C18 | C19 | 120.1° | 119.9° |
| C5 | C18 | H13 | 120.0° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H5 | 119.9° | 120.1° |
| C18 | C19 | C2 | 120.1° | 120.0° |
| C19 | C18 | H13 | 119.9° | 120.0° |
| C18 | C19 | H17 | 120.0° | 120.0° |
| N2 | C9 | O4 | 124.0° | 120.0° |
| N2 | C9 | C10 | 116.9° | 120.0° |
| C9 | N2 | H16 | 117.0° | 120.0° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C4 | C3 | H4 | 120.2° | 120.0° |
| C3 | C4 | H5 | 120.0° | 119.9° |
| C19 | C2 | C3 | 120.1° | 120.0° |
| C19 | C2 | O1 | 117.1° | 120.0° |
| C2 | C19 | H17 | 120.0° | 120.0° |
| O4 | C9 | C10 | 118.5° | 120.0° |
| C9 | C10 | C11 | 133.3° | 125.5° |
| C9 | C10 | S2 | 114.3° | 125.5° |
| C3 | C2 | O1 | 122.8° | 120.0° |
| C2 | C3 | H4 | 120.2° | 120.0° |
| C2 | O1 | C1 | 117.5° | 117.0° |
| C10 | C11 | C12 | 112.8° | 113.3° |
| C11 | C10 | S2 | 112.4° | 109.1° |
| C10 | C11 | H8 | 123.6° | 123.3° |
| C11 | C12 | C13 | 111.0° | 115.1° |
| C11 | C12 | H6 | 124.5° | 122.4° |
| C12 | C11 | H8 | 123.6° | 123.4° |
| C10 | S2 | C13 | 89.5° | 91.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.4° | 109.4° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| C12 | C13 | S2 | 114.3° | 111.0° |
| C12 | C13 | N3 | 127.4° | 124.5° |
| C13 | C12 | H6 | 124.5° | 122.5° |
| S2 | C13 | N3 | 118.3° | 124.5° |
| C13 | N3 | O5 | 115.8° | 120.0° |
| C13 | N3 | O6 | 115.2° | 120.0° |
| O5 | N3 | O6 | 123.2° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H12 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O7 | C16 | C15 | 12.2° | 5.0° |
| C17 | O7 | C16 | C6 | 169.0° | 174.7° |
| O7 | C17 | H10 | H11 | 120.0° | 120.0° |
| O7 | C17 | H10 | H12 | 120.0° | 120.1° |
| O7 | C17 | H11 | H12 | 120.0° | 120.0° |
| O7 | C16 | C15 | C6 | 178.8° | 179.7° |
| O7 | C16 | C15 | C14 | 179.6° | 179.7° |
| O7 | C16 | C6 | S1 | 1.9° | 0.3° |
| O7 | C16 | C6 | C7 | 179.7° | 179.7° |
| O7 | C16 | C15 | H7 | 0.4° | 0.3° |
| C16 | O7 | C17 | H10 | 180.0° | 64.9° |
| C16 | O7 | C17 | H11 | 60.0° | 175.1° |
| C16 | O7 | C17 | H12 | 60.0° | 55.1° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C16 | C15 | C14 | C8 | 0.1° | 0.1° |
| C15 | C16 | C6 | S1 | 179.2° | 180.0° |
| C15 | C16 | C6 | C7 | 1.4° | 0.0° |
| C16 | C15 | C14 | H9 | 179.9° | 180.0° |
| C14 | C15 | C16 | C6 | 0.8° | 0.0° |
| C15 | C14 | C8 | H9 | 180.0° | 179.9° |
| C15 | C14 | C8 | C7 | 0.0° | 0.1° |
| C15 | C14 | C8 | N2 | 179.6° | 179.9° |
| C16 | C6 | S1 | O3 | 19.6° | 178.0° |
| C16 | C6 | S1 | C7 | 177.9° | 179.9° |
| C16 | C6 | S1 | N1 | 95.9° | 64.5° |
| C16 | C6 | S1 | O2 | 150.3° | 49.1° |
| C16 | C6 | C7 | C8 | 1.4° | 0.0° |
| C6 | C16 | C15 | H7 | 179.3° | 180.0° |
| C16 | C6 | C7 | H15 | 178.6° | 180.0° |
| O3 | S1 | C6 | N1 | 115.4° | 113.5° |
| O3 | S1 | C6 | O2 | 130.7° | 132.9° |
| O3 | S1 | C6 | C7 | 158.3° | 2.1° |
| O3 | S1 | N1 | O2 | 127.4° | 132.9° |
| O3 | S1 | N1 | C5 | 163.8° | 52.2° |
| O3 | S1 | N1 | H14 | 41.5° | 127.8° |
| C14 | C8 | C7 | C6 | 0.6° | 0.0° |
| C14 | C8 | C7 | N2 | 179.6° | 180.0° |
| C14 | C8 | N2 | C9 | 179.8° | 35.3° |
| C8 | C14 | C15 | H7 | 180.0° | 180.0° |
| C14 | C8 | C7 | H15 | 179.3° | 180.0° |
| C14 | C8 | N2 | H16 | 0.2° | 144.8° |
| C6 | S1 | N1 | O2 | 115.7° | 113.6° |
| C6 | S1 | N1 | C5 | 79.3° | 61.3° |
| S1 | C6 | C7 | C8 | 179.3° | 180.0° |
| C6 | S1 | N1 | H14 | 158.3° | 118.7° |
| S1 | C6 | C7 | H15 | 0.7° | 0.0° |
| C7 | C6 | S1 | N1 | 86.3° | 115.6° |
| C7 | C6 | S1 | O2 | 27.6° | 130.8° |
| C6 | C7 | C8 | H15 | 180.0° | 180.0° |
| C6 | C7 | C8 | N2 | 179.8° | 180.0° |
| S1 | N1 | C5 | H14 | 122.4° | 180.0° |
| S1 | N1 | C5 | C18 | 105.3° | 133.9° |
| S1 | N1 | C5 | C4 | 76.6° | 46.4° |
| O2 | S1 | N1 | C5 | 36.4° | 174.9° |
| O2 | S1 | N1 | H14 | 85.9° | 5.1° |
| N1 | C5 | C18 | C4 | 178.2° | 179.8° |
| N1 | C5 | C18 | C19 | 178.9° | 180.0° |
| N1 | C5 | C4 | C3 | 179.2° | 179.8° |
| N1 | C5 | C4 | H5 | 0.8° | 0.2° |
| N1 | C5 | C18 | H13 | 1.1° | 0.2° |
| C7 | C8 | N2 | C9 | 0.3° | 144.7° |
| C7 | C8 | C14 | H9 | 180.0° | 180.0° |
| C7 | C8 | N2 | H16 | 179.7° | 35.2° |
| C8 | N2 | C9 | H16 | 180.0° | 179.9° |
| C8 | N2 | C9 | O4 | 9.3° | 4.9° |
| C8 | N2 | C9 | C10 | 179.8° | 175.2° |
| N2 | C8 | C14 | H9 | 0.4° | 0.0° |
| N2 | C8 | C7 | H15 | 0.2° | 0.1° |
| C5 | C18 | C19 | H13 | 180.0° | 179.8° |
| C18 | C5 | C4 | C3 | 1.2° | 0.0° |
| C5 | C18 | C19 | C2 | 0.2° | 0.5° |
| C18 | C5 | C4 | H5 | 178.8° | 180.0° |
| C18 | C5 | N1 | H14 | 132.4° | 46.1° |
| C5 | C18 | C19 | H17 | 179.9° | 180.0° |
| C4 | C5 | C18 | C19 | 0.7° | 0.3° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.9° | 0.0° |
| C5 | C4 | C3 | H4 | 179.1° | 180.0° |
| C4 | C5 | C18 | H13 | 179.3° | 180.0° |
| C4 | C5 | N1 | H14 | 45.7° | 133.7° |
| C18 | C19 | C2 | H17 | 180.0° | 179.4° |
| C18 | C19 | C2 | C3 | 0.5° | 0.6° |
| C18 | C19 | C2 | O1 | 179.1° | 179.8° |
| N2 | C9 | O4 | C10 | 170.4° | 179.9° |
| N2 | C9 | C10 | C11 | 9.6° | 179.8° |
| N2 | C9 | C10 | S2 | 172.0° | 0.1° |
| C4 | C3 | C2 | C19 | 0.0° | 0.3° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 178.5° | 179.9° |
| C19 | C2 | C3 | O1 | 178.6° | 179.6° |
| C19 | C2 | O1 | C1 | 57.7° | 0.3° |
| C19 | C2 | C3 | H4 | 180.0° | 179.7° |
| C2 | C19 | C18 | H13 | 179.8° | 179.7° |
| O4 | C9 | C10 | C11 | 179.4° | 0.3° |
| O4 | C9 | C10 | S2 | 1.0° | 180.0° |
| O4 | C9 | N2 | H16 | 170.7° | 175.2° |
| C9 | C10 | C11 | S2 | 178.4° | 179.7° |
| C9 | C10 | C11 | C12 | 179.0° | 179.7° |
| C9 | C10 | S2 | C13 | 179.4° | 180.0° |
| C9 | C10 | C11 | H8 | 1.0° | 0.3° |
| C10 | C9 | N2 | H16 | 0.2° | 4.7° |
| C3 | C2 | O1 | C1 | 120.9° | 180.0° |
| C2 | C3 | C4 | H5 | 179.1° | 180.0° |
| C3 | C2 | C19 | H17 | 179.5° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 1.5° | 0.1° |
| O1 | C2 | C19 | H17 | 0.9° | 0.4° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.4° |
| C11 | C10 | S2 | C13 | 0.6° | 0.2° |
| C10 | C11 | C12 | H6 | 179.9° | 179.8° |
| C12 | C11 | C10 | S2 | 0.5° | 0.0° |
| C11 | C12 | C13 | H6 | 180.0° | 179.4° |
| C11 | C12 | C13 | S2 | 0.4° | 0.6° |
| C11 | C12 | C13 | N3 | 178.8° | 179.4° |
| C10 | S2 | C13 | C12 | 0.6° | 0.5° |
| C10 | S2 | C13 | N3 | 178.7° | 179.5° |
| S2 | C10 | C11 | H8 | 179.5° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 119.9° | 120.0° |
| C12 | C13 | S2 | N3 | 179.2° | 179.9° |
| C12 | C13 | N3 | O5 | 58.8° | 0.1° |
| C12 | C13 | N3 | O6 | 147.0° | 180.0° |
| C13 | C12 | C11 | H8 | 179.9° | 179.7° |
| S2 | C13 | N3 | O5 | 120.3° | 180.0° |
| S2 | C13 | N3 | O6 | 33.9° | 0.1° |
| S2 | C13 | C12 | H6 | 179.6° | 180.0° |
| C13 | N3 | O5 | O6 | 151.9° | 179.9° |
| N3 | C13 | C12 | H6 | 1.2° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 0.9° | 0.0° |
| H6 | C12 | C11 | H8 | 0.1° | 0.2° |
| H7 | C15 | C14 | H9 | 0.0° | 0.1° |
| H10 | C17 | H11 | H12 | 120.0° | 119.9° |
| H13 | C18 | C19 | H17 | 0.1° | 0.3° |
