URR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | O5 | sing | 1.45Å | 1.45Å | |
| O5 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C12 | N3 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| O4 | C7 | doub | 1.21Å | 1.23Å | |
| C13 | C10 | sing | 1.55Å | 1.52Å | |
| N3 | C11 | sing | 1.34Å | 1.33Å | |
| C7 | C2 | sing | 1.51Å | 1.53Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C11 | O2 | doub | 1.21Å | 1.25Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| N2 | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | O3 | sing | 1.43Å | 1.42Å | |
| C14 | S2 | sing | 1.81Å | 1.82Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| O3 | H25 | sing | 0.97Å | 0.95Å | |
| N1 | H26 | sing | 0.97Å | 1.00Å | |
| N2 | H27 | sing | 0.97Å | 1.00Å | |
| N3 | H28 | sing | 0.97Å | 1.00Å | |
| S2 | O9 | sing | 1.52Å | 1.80Å | |
| S2 | O7 | doub | 1.42Å | 20.21Å | |
| S2 | O8 | doub | 1.42Å | 20.21Å | |
| O9 | H29 | sing | 0.97Å | 0.95Å | |
| C16 | C17 | sing | 1.53Å | 22.45Å | |
| C16 | C18 | sing | 1.53Å | 22.45Å | |
| C16 | S1 | sing | 1.81Å | 22.45Å | |
| S1 | C19 | sing | 1.76Å | 0.00Å | |
| C19 | C20 | sing | 1.38Å | 0.00Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 0.00Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 0.00Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 0.00Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 0.00Å | Aromatic |
| C24 | C19 | doub | 1.38Å | 0.00Å | Aromatic |
| S1 | O6 | doub | 1.42Å | 0.00Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 0.00Å | |
| C17 | H23 | sing | 1.09Å | 0.00Å | |
| C17 | H24 | sing | 1.09Å | 0.00Å | |
| C18 | H30 | sing | 1.09Å | 0.00Å | |
| C18 | H31 | sing | 1.09Å | 0.00Å | |
| C18 | H32 | sing | 1.09Å | 0.00Å | |
| C20 | H33 | sing | 1.08Å | 0.00Å | |
| C21 | H34 | sing | 1.08Å | 0.00Å | |
| C22 | H35 | sing | 1.08Å | 0.00Å | |
| C23 | H36 | sing | 1.08Å | 0.00Å | |
| C24 | H37 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | O5 | 108.9° | 109.5° |
| C16 | C15 | H20 | 109.6° | 109.5° |
| C16 | C15 | H21 | 109.6° | 109.5° |
| C15 | C16 | C17 | 59.2° | 109.5° |
| C15 | C16 | C18 | 59.2° | 109.5° |
| C15 | C16 | S1 | 59.2° | 109.5° |
| C15 | O5 | C1 | 116.6° | 117.0° |
| O5 | C15 | H20 | 109.6° | 109.4° |
| O5 | C15 | H21 | 109.6° | 109.4° |
| O5 | C1 | N1 | 109.7° | 119.9° |
| O5 | C1 | O1 | 125.3° | 120.0° |
| N1 | C1 | O1 | 125.0° | 120.0° |
| C1 | N1 | C2 | 121.2° | 120.0° |
| C1 | N1 | H26 | 119.4° | 120.0° |
| C13 | C12 | N3 | 103.3° | 105.5° |
| C12 | C13 | C10 | 104.6° | 101.7° |
| C13 | C12 | H1 | 111.0° | 110.3° |
| C12 | C13 | H3 | 110.7° | 110.9° |
| C13 | C12 | H4 | 111.0° | 110.3° |
| C12 | C13 | H6 | 110.7° | 110.9° |
| C12 | N3 | C11 | 114.0° | 111.3° |
| N3 | C12 | H1 | 111.0° | 110.2° |
| C12 | N3 | H28 | 123.0° | 124.4° |
| N3 | C12 | H4 | 111.0° | 110.2° |
| N1 | C2 | C7 | 113.1° | 109.5° |
| N1 | C2 | C3 | 109.6° | 109.5° |
| C2 | N1 | H26 | 119.4° | 120.0° |
| N1 | C2 | H2 | 108.6° | 109.5° |
| O4 | C7 | C2 | 120.9° | 120.0° |
| O4 | C7 | N2 | 123.2° | 120.0° |
| C13 | C10 | C11 | 103.5° | 104.2° |
| C13 | C10 | C9 | 114.6° | 110.5° |
| C10 | C13 | H3 | 110.7° | 111.0° |
| C13 | C10 | H8 | 108.6° | 110.5° |
| C10 | C13 | H6 | 110.7° | 111.0° |
| N3 | C11 | C10 | 108.8° | 110.1° |
| N3 | C11 | O2 | 125.7° | 124.9° |
| C11 | N3 | H28 | 123.0° | 124.3° |
| C2 | C7 | N2 | 115.9° | 120.0° |
| C7 | C2 | C3 | 110.2° | 109.5° |
| C7 | C2 | H2 | 107.6° | 109.5° |
| C7 | N2 | C8 | 124.1° | 120.0° |
| C7 | N2 | H27 | 117.9° | 120.0° |
| C2 | C3 | C4 | 115.1° | 109.4° |
| C3 | C2 | H2 | 107.6° | 109.5° |
| C2 | C3 | H10 | 108.0° | 109.5° |
| C2 | C3 | H11 | 108.1° | 109.5° |
| C11 | C10 | C9 | 112.8° | 110.5° |
| C10 | C11 | O2 | 125.5° | 124.9° |
| C11 | C10 | H8 | 108.6° | 110.5° |
| C10 | C9 | C8 | 113.9° | 109.5° |
| C9 | C10 | H8 | 108.5° | 110.6° |
| C10 | C9 | H18 | 108.4° | 109.5° |
| C10 | C9 | H19 | 108.3° | 109.5° |
| C3 | C4 | C5 | 111.4° | 109.4° |
| C3 | C4 | C6 | 111.3° | 109.5° |
| C4 | C3 | H10 | 108.1° | 109.5° |
| C4 | C3 | H11 | 108.0° | 109.4° |
| C3 | C4 | H12 | 107.7° | 109.5° |
| C5 | C4 | C6 | 110.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C5 | C4 | H12 | 107.9° | 109.5° |
| C6 | C4 | H12 | 107.8° | 109.5° |
| C4 | C6 | H13 | 109.5° | 109.5° |
| C4 | C6 | H14 | 109.5° | 109.5° |
| C4 | C6 | H15 | 109.5° | 109.5° |
| N2 | C8 | C9 | 110.1° | 109.5° |
| N2 | C8 | C14 | 110.3° | 109.4° |
| C8 | N2 | H27 | 117.9° | 120.0° |
| N2 | C8 | H16 | 108.7° | 109.5° |
| C9 | C8 | C14 | 111.7° | 109.5° |
| C8 | C9 | H18 | 108.4° | 109.5° |
| C8 | C9 | H19 | 108.4° | 109.5° |
| C9 | C8 | H16 | 107.9° | 109.5° |
| C8 | C14 | O3 | 111.2° | 109.5° |
| C8 | C14 | S2 | 111.0° | 109.5° |
| C8 | C14 | H17 | 108.8° | 109.5° |
| C14 | C8 | H16 | 108.0° | 109.5° |
| O3 | C14 | S2 | 109.6° | 109.5° |
| O3 | C14 | H17 | 110.3° | 109.5° |
| C14 | O3 | H25 | 109.5° | 114.0° |
| S2 | C14 | H17 | 105.7° | 109.5° |
| C14 | S2 | O9 | 104.3° | 104.5° |
| C14 | S2 | O7 | 62.3° | 110.5° |
| C14 | S2 | O8 | 62.3° | 110.5° |
| H1 | C12 | H4 | 109.4° | 110.2° |
| H3 | C13 | H6 | 109.5° | 110.9° |
| H5 | C5 | H7 | 109.5° | 109.4° |
| H5 | C5 | H9 | 109.4° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.4° | 109.5° |
| O9 | S2 | O7 | 96.4° | 104.3° |
| O9 | S2 | O8 | 96.4° | 104.3° |
| S2 | O9 | H29 | 109.5° | 114.0° |
| O7 | S2 | O8 | NaN° | 121.1° |
| C17 | C16 | C18 | NaN° | 109.4° |
| C17 | C16 | S1 | NaN° | 109.5° |
| C16 | C17 | H22 | 90.0° | 109.5° |
| C16 | C17 | H23 | 90.0° | 109.5° |
| C16 | C17 | H24 | 90.0° | 109.5° |
| C18 | C16 | S1 | NaN° | 109.5° |
| C16 | C18 | H30 | 90.0° | 109.4° |
| C16 | C18 | H31 | 90.0° | 109.4° |
| C16 | C18 | H32 | 90.0° | 109.5° |
| C16 | S1 | C19 | 90.0° | 103.0° |
| C16 | S1 | O6 | 90.0° | 109.5° |
| S1 | C19 | C20 | 90.0° | 120.0° |
| S1 | C19 | C24 | 90.0° | 120.0° |
| C19 | S1 | O6 | 90.0° | 103.0° |
| C19 | C20 | C21 | 90.0° | 120.0° |
| C20 | C19 | C24 | 90.0° | 120.0° |
| C19 | C20 | H33 | 90.0° | 120.0° |
| C20 | C21 | C22 | 90.0° | 120.0° |
| C21 | C20 | H33 | 90.0° | 120.0° |
| C20 | C21 | H34 | 90.0° | 120.0° |
| C21 | C22 | C23 | 90.0° | 120.0° |
| C22 | C21 | H34 | 90.0° | 120.0° |
| C21 | C22 | H35 | 90.0° | 120.0° |
| C22 | C23 | C24 | 90.0° | 120.0° |
| C23 | C22 | H35 | 90.0° | 120.0° |
| C22 | C23 | H36 | 90.0° | 120.0° |
| C23 | C24 | C19 | 90.0° | 120.0° |
| C24 | C23 | H36 | 90.0° | 120.0° |
| C23 | C24 | H37 | 90.0° | 120.0° |
| C19 | C24 | H37 | 90.0° | 120.0° |
| H7 | C5 | H9 | 109.4° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.4° | 109.5° |
| H13 | C6 | H15 | 109.5° | 109.4° |
| H14 | C6 | H15 | 109.5° | 109.5° |
| H22 | C17 | H23 | 90.0° | 109.5° |
| H22 | C17 | H24 | 90.0° | 109.5° |
| H23 | C17 | H24 | 90.0° | 109.4° |
| H30 | C18 | H31 | 90.0° | 109.4° |
| H30 | C18 | H32 | 90.0° | 109.5° |
| H31 | C18 | H32 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | O5 | H20 | 119.9° | 120.0° |
| C16 | C15 | O5 | H21 | 119.9° | 120.0° |
| C16 | C15 | O5 | C1 | 177.2° | 180.0° |
| C16 | C15 | H20 | H21 | 120.3° | 120.1° |
| C15 | C16 | C17 | C18 | 90.0° | 120.0° |
| C15 | C16 | C17 | S1 | 90.0° | 120.0° |
| C15 | C16 | C18 | S1 | 90.0° | 120.0° |
| C15 | C16 | S1 | C19 | 90.0° | 180.0° |
| C15 | C16 | S1 | O6 | 90.0° | 71.0° |
| C15 | C16 | C17 | H22 | 90.0° | 60.0° |
| C15 | C16 | C17 | H23 | 90.0° | 180.0° |
| C15 | C16 | C17 | H24 | 90.0° | 60.0° |
| C15 | C16 | C18 | H30 | 90.0° | 60.0° |
| C15 | C16 | C18 | H31 | 90.0° | 180.0° |
| C15 | C16 | C18 | H32 | 90.0° | 60.0° |
| C15 | O5 | C1 | N1 | 166.2° | 180.0° |
| C15 | O5 | C1 | O1 | 12.5° | 0.0° |
| O5 | C15 | H20 | H21 | 120.3° | 120.0° |
| O5 | C15 | C16 | C17 | 128.4° | 60.0° |
| O5 | C15 | C16 | C18 | 128.4° | 60.0° |
| O5 | C15 | C16 | S1 | 128.4° | 180.0° |
| O5 | C1 | N1 | O1 | 178.7° | 179.9° |
| O5 | C1 | N1 | C2 | 176.1° | 175.0° |
| C1 | O5 | C15 | H20 | 57.3° | 60.0° |
| C1 | O5 | C15 | H21 | 62.8° | 60.0° |
| O5 | C1 | N1 | H26 | 3.9° | 4.9° |
| C1 | N1 | C2 | H26 | 180.0° | 179.8° |
| C1 | N1 | C2 | C7 | 67.9° | 152.0° |
| C1 | N1 | C2 | C3 | 168.8° | 88.0° |
| C1 | N1 | C2 | H2 | 51.5° | 32.0° |
| O1 | C1 | N1 | C2 | 2.6° | 5.1° |
| O1 | C1 | N1 | H26 | 177.4° | 175.1° |
| C13 | C12 | N3 | H1 | 119.0° | 119.1° |
| C13 | C12 | N3 | H4 | 119.0° | 119.0° |
| C12 | C13 | C10 | H3 | 119.2° | 118.1° |
| C12 | C13 | C10 | H6 | 119.2° | 118.1° |
| C13 | C12 | N3 | C11 | 15.2° | 16.8° |
| C12 | C13 | C10 | C11 | 22.8° | 24.9° |
| C12 | C13 | C10 | C9 | 146.0° | 143.6° |
| C13 | C12 | H1 | H4 | 122.9° | 122.0° |
| C12 | C13 | H3 | H6 | 122.2° | 123.7° |
| C12 | C13 | C10 | H8 | 92.5° | 93.8° |
| C13 | C12 | N3 | H28 | 164.7° | 163.0° |
| N3 | C12 | C13 | C10 | 23.0° | 25.4° |
| C12 | N3 | C11 | H28 | 180.0° | 179.8° |
| C12 | N3 | C11 | C10 | 0.6° | 0.1° |
| C12 | N3 | C11 | O2 | 178.9° | 179.5° |
| N3 | C12 | H1 | H4 | 122.9° | 121.9° |
| N3 | C12 | C13 | H3 | 142.2° | 143.6° |
| N3 | C12 | C13 | H6 | 96.2° | 92.7° |
| N1 | C2 | C7 | O4 | 29.1° | 14.5° |
| N1 | C2 | C7 | C3 | 123.0° | 120.0° |
| N1 | C2 | C7 | H2 | 119.9° | 120.0° |
| N1 | C2 | C7 | N2 | 151.0° | 165.5° |
| N1 | C2 | C3 | H2 | 117.8° | 120.0° |
| N1 | C2 | C3 | C4 | 51.7° | 172.1° |
| N1 | C2 | C3 | H10 | 69.2° | 52.1° |
| N1 | C2 | C3 | H11 | 172.5° | 68.0° |
| O4 | C7 | C2 | N2 | 179.8° | 180.0° |
| O4 | C7 | C2 | C3 | 93.9° | 105.6° |
| O4 | C7 | N2 | C8 | 5.6° | 5.7° |
| O4 | C7 | N2 | H27 | 174.4° | 174.3° |
| O4 | C7 | C2 | H2 | 149.1° | 134.4° |
| C13 | C10 | C11 | N3 | 14.4° | 16.5° |
| C13 | C10 | C11 | C9 | 124.5° | 118.7° |
| C13 | C10 | C11 | H8 | 115.2° | 118.6° |
| C13 | C10 | C9 | H8 | 121.5° | 122.6° |
| C13 | C10 | C11 | O2 | 166.1° | 163.8° |
| C13 | C10 | C9 | C8 | 65.4° | 66.0° |
| C10 | C13 | C12 | H1 | 142.0° | 144.4° |
| C10 | C13 | H3 | H6 | 122.3° | 123.9° |
| C13 | C10 | C9 | H18 | 55.2° | 54.0° |
| C13 | C10 | C9 | H19 | 173.9° | 174.0° |
| C10 | C13 | C12 | H4 | 96.0° | 93.6° |
| N3 | C11 | C10 | O2 | 179.5° | 179.6° |
| N3 | C11 | C10 | C9 | 138.8° | 135.2° |
| C11 | N3 | C12 | H1 | 134.3° | 135.9° |
| N3 | C11 | C10 | H8 | 100.9° | 102.1° |
| C11 | N3 | C12 | H4 | 103.8° | 102.2° |
| C7 | C2 | C3 | H2 | 117.1° | 120.0° |
| C7 | C2 | C3 | C4 | 176.8° | 67.9° |
| C2 | C7 | N2 | C8 | 174.2° | 174.2° |
| C7 | C2 | N1 | H26 | 112.1° | 28.2° |
| C2 | C7 | N2 | H27 | 5.8° | 5.7° |
| C7 | C2 | C3 | H10 | 55.9° | 172.1° |
| C7 | C2 | C3 | H11 | 62.4° | 52.0° |
| N2 | C7 | C2 | C3 | 85.9° | 74.5° |
| C7 | N2 | C8 | H27 | 180.0° | 179.9° |
| C7 | N2 | C8 | C9 | 107.0° | 165.2° |
| C7 | N2 | C8 | C14 | 129.2° | 74.8° |
| N2 | C7 | C2 | H2 | 31.1° | 45.5° |
| C7 | N2 | C8 | H16 | 11.0° | 45.2° |
| C2 | C3 | C4 | H10 | 120.8° | 120.0° |
| C2 | C3 | C4 | H11 | 120.8° | 120.0° |
| C2 | C3 | C4 | C5 | 173.8° | 173.6° |
| C2 | C3 | C4 | C6 | 49.9° | 66.4° |
| C3 | C2 | N1 | H26 | 11.2° | 91.9° |
| C2 | C3 | H10 | H11 | 117.4° | 120.0° |
| C2 | C3 | C4 | H12 | 68.1° | 53.6° |
| C11 | C10 | C9 | H8 | 120.3° | 122.6° |
| C11 | C10 | C9 | C8 | 176.4° | 179.3° |
| C11 | C10 | C13 | H3 | 142.0° | 143.0° |
| C11 | C10 | C9 | H18 | 62.9° | 60.7° |
| C11 | C10 | C9 | H19 | 55.8° | 59.3° |
| C10 | C11 | N3 | H28 | 179.4° | 179.7° |
| C11 | C10 | C13 | H6 | 96.5° | 93.1° |
| C9 | C10 | C11 | O2 | 41.7° | 45.2° |
| C10 | C9 | C8 | N2 | 72.5° | 66.2° |
| C10 | C9 | C8 | H18 | 120.7° | 120.0° |
| C10 | C9 | C8 | H19 | 120.6° | 120.0° |
| C10 | C9 | C8 | C14 | 164.5° | 173.8° |
| C9 | C10 | C13 | H3 | 94.8° | 98.3° |
| C10 | C9 | H18 | H19 | 118.0° | 120.0° |
| C9 | C10 | C13 | H6 | 26.8° | 25.5° |
| C10 | C9 | C8 | H16 | 46.0° | 53.8° |
| O2 | C11 | C10 | H8 | 78.6° | 77.5° |
| O2 | C11 | N3 | H28 | 1.1° | 0.7° |
| C3 | C4 | C5 | C6 | 124.3° | 120.0° |
| C3 | C4 | C5 | H12 | 118.0° | 120.0° |
| C3 | C4 | C6 | H12 | 117.9° | 120.0° |
| C3 | C4 | C5 | H5 | 180.0° | 60.1° |
| C3 | C4 | C5 | H7 | 60.0° | 180.0° |
| C3 | C4 | C5 | H9 | 60.0° | 60.0° |
| C4 | C3 | C2 | H2 | 66.2° | 52.1° |
| C4 | C3 | H10 | H11 | 117.4° | 120.0° |
| C3 | C4 | C6 | H13 | 180.0° | 63.8° |
| C3 | C4 | C6 | H14 | 60.0° | 176.2° |
| C3 | C4 | C6 | H15 | 60.0° | 56.2° |
| C5 | C4 | C6 | H12 | 117.7° | 120.1° |
| C4 | C5 | H5 | H7 | 120.0° | 120.0° |
| C4 | C5 | H5 | H9 | 120.0° | 120.1° |
| C4 | C5 | H7 | H9 | 120.0° | 120.0° |
| C5 | C4 | C3 | H10 | 65.4° | 66.4° |
| C5 | C4 | C3 | H11 | 52.9° | 53.6° |
| C5 | C4 | C6 | H13 | 55.6° | 56.2° |
| C5 | C4 | C6 | H14 | 64.4° | 63.8° |
| C5 | C4 | C6 | H15 | 175.6° | 176.1° |
| C6 | C4 | C5 | H5 | 55.7° | 180.0° |
| C6 | C4 | C5 | H7 | 175.7° | 60.1° |
| C6 | C4 | C5 | H9 | 64.3° | 60.0° |
| C6 | C4 | C3 | H10 | 170.7° | 53.6° |
| C6 | C4 | C3 | H11 | 70.9° | 173.6° |
| C4 | C6 | H13 | H14 | 120.0° | 120.1° |
| C4 | C6 | H13 | H15 | 120.0° | 120.0° |
| C4 | C6 | H14 | H15 | 120.0° | 120.1° |
| N2 | C8 | C9 | C14 | 122.9° | 120.0° |
| N2 | C8 | C9 | H16 | 118.5° | 120.0° |
| N2 | C8 | C14 | H16 | 118.7° | 120.0° |
| N2 | C8 | C14 | O3 | 174.5° | 175.0° |
| N2 | C8 | C14 | S2 | 63.2° | 55.0° |
| N2 | C8 | C14 | H17 | 52.8° | 65.0° |
| N2 | C8 | C9 | H18 | 166.8° | 173.8° |
| N2 | C8 | C9 | H19 | 48.1° | 53.8° |
| C9 | C8 | C14 | H16 | 118.5° | 120.0° |
| C9 | C8 | C14 | O3 | 62.8° | 55.0° |
| C9 | C8 | C14 | S2 | 59.6° | 65.0° |
| C8 | C9 | C10 | H8 | 56.1° | 56.6° |
| C9 | C8 | C14 | H17 | 175.5° | 175.0° |
| C8 | C9 | H18 | H19 | 118.0° | 120.0° |
| C9 | C8 | N2 | H27 | 73.0° | 14.7° |
| C8 | C14 | O3 | S2 | 123.2° | 120.0° |
| C8 | C14 | O3 | H17 | 120.8° | 120.0° |
| C8 | C14 | S2 | H17 | 117.9° | 120.0° |
| C14 | C8 | C9 | H18 | 43.9° | 53.8° |
| C14 | C8 | C9 | H19 | 74.8° | 66.2° |
| C8 | C14 | O3 | H25 | 180.0° | 60.0° |
| C14 | C8 | N2 | H27 | 50.8° | 105.3° |
| C8 | C14 | S2 | O9 | 168.7° | 175.0° |
| C8 | C14 | S2 | O7 | 78.9° | 63.4° |
| C8 | C14 | S2 | O8 | 78.9° | 73.4° |
| O3 | C14 | S2 | H17 | 118.9° | 120.0° |
| O3 | C14 | S2 | O9 | 45.5° | 55.0° |
| O3 | C14 | S2 | O7 | 44.3° | 56.6° |
| O3 | C14 | S2 | O8 | 44.3° | 166.6° |
| O3 | C14 | C8 | H16 | 55.8° | 65.0° |
| S2 | C14 | O3 | H25 | 56.8° | 60.0° |
| C14 | S2 | O9 | O7 | 62.9° | 116.0° |
| C14 | S2 | O9 | O8 | 62.9° | 116.1° |
| C14 | S2 | O7 | O8 | 90.0° | 131.5° |
| C14 | S2 | O9 | H29 | 180.0° | 180.0° |
| S2 | C14 | C8 | H16 | 178.1° | 175.0° |
| H1 | C12 | C13 | H3 | 98.8° | 97.4° |
| H1 | C12 | N3 | H28 | 45.7° | 43.9° |
| H1 | C12 | C13 | H6 | 22.8° | 26.3° |
| H3 | C13 | C10 | H8 | 26.7° | 24.3° |
| H3 | C13 | C12 | H4 | 23.2° | 24.6° |
| H5 | C5 | H7 | H9 | 119.9° | 120.0° |
| H5 | C5 | C4 | H12 | 62.0° | 60.0° |
| H8 | C10 | C9 | H18 | 176.7° | 176.6° |
| H8 | C10 | C9 | H19 | 64.6° | 63.4° |
| H8 | C10 | C13 | H6 | 148.3° | 148.2° |
| H17 | C14 | O3 | H25 | 59.2° | 180.0° |
| H17 | C14 | S2 | O9 | 73.4° | 65.0° |
| H17 | C14 | S2 | O7 | 163.2° | 176.6° |
| H17 | C14 | S2 | O8 | 163.2° | 46.6° |
| H17 | C14 | C8 | H16 | 65.9° | 55.0° |
| H18 | C9 | C8 | H16 | 74.7° | 66.2° |
| H19 | C9 | C8 | H16 | 166.6° | 173.8° |
| H20 | C15 | C16 | C17 | 8.4° | 60.0° |
| H20 | C15 | C16 | C18 | 8.4° | 180.0° |
| H20 | C15 | C16 | S1 | 8.4° | 60.0° |
| H21 | C15 | C16 | C17 | 111.7° | 179.9° |
| H21 | C15 | C16 | C18 | 111.7° | 60.0° |
| H21 | C15 | C16 | S1 | 111.7° | 60.0° |
| H26 | N1 | C2 | H2 | 128.5° | 148.1° |
| H27 | N2 | C8 | H16 | 169.0° | 134.7° |
| H28 | N3 | C12 | H4 | 76.2° | 78.0° |
| O9 | S2 | O7 | O8 | 90.0° | 116.8° |
| O7 | S2 | O9 | H29 | 117.1° | 63.9° |
| O8 | S2 | O9 | H29 | 117.1° | 63.9° |
| C17 | C16 | C18 | S1 | 90.0° | 120.0° |
| C17 | C16 | S1 | C19 | 90.0° | 60.0° |
| C17 | C16 | S1 | O6 | 90.0° | 169.0° |
| C16 | C17 | H22 | H23 | 90.0° | 120.0° |
| C16 | C17 | H22 | H24 | 90.0° | 120.0° |
| C16 | C17 | H23 | H24 | 90.0° | 120.0° |
| C17 | C16 | C18 | H30 | 90.0° | 180.0° |
| C17 | C16 | C18 | H31 | 90.0° | 60.0° |
| C17 | C16 | C18 | H32 | 90.0° | 60.0° |
| C18 | C16 | S1 | C19 | 90.0° | 60.0° |
| C18 | C16 | S1 | O6 | 90.0° | 49.0° |
| C18 | C16 | C17 | H22 | 90.0° | 60.0° |
| C18 | C16 | C17 | H23 | 90.0° | 60.0° |
| C18 | C16 | C17 | H24 | 90.0° | 180.0° |
| C16 | C18 | H30 | H31 | 90.0° | 119.9° |
| C16 | C18 | H30 | H32 | 90.0° | 120.0° |
| C16 | C18 | H31 | H32 | 90.0° | 120.0° |
| C16 | S1 | C19 | O6 | 90.0° | 113.8° |
| C16 | S1 | C19 | C20 | 90.0° | 90.0° |
| C16 | S1 | C19 | C24 | 90.0° | 90.3° |
| S1 | C16 | C17 | H22 | 90.0° | 180.0° |
| S1 | C16 | C17 | H23 | 90.0° | 60.0° |
| S1 | C16 | C17 | H24 | 90.0° | 60.0° |
| S1 | C16 | C18 | H30 | 90.0° | 60.0° |
| S1 | C16 | C18 | H31 | 90.0° | 60.0° |
| S1 | C16 | C18 | H32 | 90.0° | 180.0° |
| S1 | C19 | C20 | C24 | 90.0° | 179.7° |
| S1 | C19 | C20 | C21 | 90.0° | 180.0° |
| S1 | C19 | C24 | C23 | 90.0° | 179.8° |
| S1 | C19 | C20 | H33 | 90.0° | 0.0° |
| S1 | C19 | C24 | H37 | 90.0° | 0.2° |
| C19 | C20 | C21 | H33 | 90.0° | 180.0° |
| C19 | C20 | C21 | C22 | 90.0° | 0.0° |
| C20 | C19 | C24 | C23 | 90.0° | 0.5° |
| C20 | C19 | S1 | O6 | 90.0° | 23.9° |
| C19 | C20 | C21 | H34 | 90.0° | 180.0° |
| C20 | C19 | C24 | H37 | 90.0° | 180.0° |
| C20 | C21 | C22 | H34 | 90.0° | 180.0° |
| C20 | C21 | C22 | C23 | 90.0° | 0.0° |
| C21 | C20 | C19 | C24 | 90.0° | 0.3° |
| C20 | C21 | C22 | H35 | 90.0° | 180.0° |
| C21 | C22 | C23 | H35 | 90.0° | 180.0° |
| C21 | C22 | C23 | C24 | 90.0° | 0.2° |
| C22 | C21 | C20 | H33 | 90.0° | 180.0° |
| C21 | C22 | C23 | H36 | 90.0° | 180.0° |
| C22 | C23 | C24 | H36 | 90.0° | 179.8° |
| C22 | C23 | C24 | C19 | 90.0° | 0.4° |
| C23 | C22 | C21 | H34 | 90.0° | 180.0° |
| C22 | C23 | C24 | H37 | 90.0° | 180.0° |
| C23 | C24 | C19 | H37 | 90.0° | 179.6° |
| C24 | C23 | C22 | H35 | 90.0° | 179.8° |
| C24 | C19 | S1 | O6 | 90.0° | 155.9° |
| C24 | C19 | C20 | H33 | 90.0° | 179.7° |
| C19 | C24 | C23 | H36 | 90.0° | 179.7° |
| H4 | C12 | C13 | H6 | 144.8° | 148.3° |
| H7 | C5 | C4 | H12 | 58.0° | 60.0° |
| H9 | C5 | C4 | H12 | 178.0° | 180.0° |
| H2 | C2 | C3 | H10 | 173.0° | 67.9° |
| H2 | C2 | C3 | H11 | 54.7° | 172.0° |
| H10 | C3 | C4 | H12 | 52.7° | 173.6° |
| H11 | C3 | C4 | H12 | 171.0° | 66.4° |
| H12 | C4 | C6 | H13 | 62.1° | 176.2° |
| H12 | C4 | C6 | H14 | 178.0° | 56.2° |
| H12 | C4 | C6 | H15 | 57.9° | 63.8° |
| H13 | C6 | H14 | H15 | 120.0° | 119.9° |
| H22 | C17 | H23 | H24 | 90.0° | 120.0° |
| H30 | C18 | H31 | H32 | 90.0° | 120.0° |
| H33 | C20 | C21 | H34 | 90.0° | 0.0° |
| H34 | C21 | C22 | H35 | 90.0° | 0.0° |
| H35 | C22 | C23 | H36 | 90.0° | 0.0° |
| H36 | C23 | C24 | H37 | 90.0° | 0.1° |
