PRD_002386
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.45Å | 1.41Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.33Å | |
| C5 | O2 | doub | 1.22Å | 1.21Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.45Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.55Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.57Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O4 | C15 | sing | 1.43Å | 14.14Å | |
| C16 | C17 | sing | 1.53Å | 1.42Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C15 | C20 | sing | 1.53Å | 1.49Å | |
| C20 | N2 | sing | 1.47Å | 1.46Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| N2 | H29 | sing | 0.97Å | 1.00Å | |
| O4 | H30 | sing | 0.97Å | 0.00Å | |
| C15 | H31 | sing | 1.09Å | 0.99Å | |
| C15 | S1 | sing | 1.81Å | 14.14Å | |
| S1 | O5 | sing | 1.52Å | 0.00Å | |
| S1 | O6 | doub | 1.42Å | 0.00Å | |
| S1 | O7 | doub | 1.42Å | 0.00Å | |
| O5 | H32 | sing | 0.97Å | 0.00Å | |
| C5 | N1 | sing | 1.35Å | 1.33Å | |
| C10 | N2 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 107.1° | 109.5° |
| C1 | O1 | C5 | 116.2° | 117.0° |
| O1 | C1 | H1 | 110.1° | 109.5° |
| O1 | C1 | H2 | 110.0° | 109.6° |
| C1 | C2 | C8 | 121.6° | 119.9° |
| C1 | C2 | C6 | 119.7° | 120.0° |
| C2 | C1 | H1 | 110.1° | 109.4° |
| C2 | C1 | H2 | 110.1° | 109.5° |
| C8 | C2 | C6 | 118.7° | 120.0° |
| C2 | C8 | C4 | 120.4° | 120.0° |
| C2 | C8 | H7 | 119.9° | 120.0° |
| C2 | C6 | C3 | 120.7° | 120.0° |
| C2 | C6 | H5 | 119.6° | 120.0° |
| C7 | C3 | C6 | 119.9° | 120.0° |
| C3 | C7 | C4 | 120.1° | 120.0° |
| C7 | C3 | H3 | 120.1° | 120.0° |
| C3 | C7 | H6 | 120.0° | 120.0° |
| C6 | C3 | H3 | 120.0° | 120.0° |
| C3 | C6 | H5 | 119.7° | 120.0° |
| C8 | C4 | C7 | 120.2° | 120.0° |
| C8 | C4 | H4 | 120.0° | 120.0° |
| C4 | C8 | H7 | 119.7° | 120.0° |
| C7 | C4 | H4 | 119.9° | 120.0° |
| C4 | C7 | H6 | 120.0° | 120.0° |
| O1 | C5 | O2 | 125.1° | 120.0° |
| O1 | C5 | N1 | 108.4° | 120.0° |
| O2 | C5 | N1 | 125.4° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| C9 | N1 | H8 | 120.4° | 120.1° |
| N1 | C9 | C10 | 108.1° | 109.5° |
| N1 | C9 | C11 | 114.0° | 109.5° |
| N1 | C9 | H9 | 109.5° | 109.5° |
| C9 | N1 | C5 | 119.2° | 120.0° |
| H8 | N1 | C5 | 120.4° | 119.9° |
| C10 | C9 | C11 | 108.3° | 109.5° |
| C10 | C9 | H9 | 108.6° | 109.5° |
| C9 | C10 | O3 | 119.7° | 120.0° |
| C9 | C10 | N2 | 116.3° | 120.0° |
| C11 | C9 | H9 | 108.1° | 109.5° |
| C9 | C11 | C12 | 114.7° | 109.5° |
| C9 | C11 | H10 | 108.1° | 109.5° |
| C9 | C11 | H11 | 108.2° | 109.5° |
| O3 | C10 | N2 | 123.8° | 120.0° |
| C12 | C11 | H10 | 108.1° | 109.5° |
| C12 | C11 | H11 | 108.1° | 109.5° |
| C11 | C12 | C13 | 111.4° | 109.5° |
| C11 | C12 | C14 | 114.0° | 109.4° |
| C11 | C12 | H12 | 107.0° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| C13 | C12 | C14 | 111.3° | 109.5° |
| C13 | C12 | H12 | 106.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C12 | C13 | H14 | 109.4° | 109.5° |
| C12 | C13 | H15 | 109.4° | 109.5° |
| C14 | C12 | H12 | 106.1° | 109.5° |
| C12 | C14 | H16 | 109.4° | 109.5° |
| C12 | C14 | H17 | 109.4° | 109.5° |
| C12 | C14 | H18 | 109.4° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H13 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| O4 | C15 | C20 | 43.7° | 109.5° |
| C15 | O4 | H30 | 90.0° | 113.9° |
| O4 | C15 | H31 | 108.4° | 109.4° |
| O4 | C15 | S1 | 0.0° | 109.5° |
| C16 | C17 | C18 | 111.3° | 109.5° |
| C17 | C16 | H19 | 109.5° | 109.5° |
| C17 | C16 | H20 | 109.5° | 109.5° |
| C17 | C16 | H21 | 109.5° | 109.5° |
| C16 | C17 | H22 | 109.0° | 109.4° |
| C16 | C17 | H23 | 109.1° | 109.5° |
| C17 | C18 | C19 | 109.8° | 109.5° |
| C18 | C17 | H22 | 109.0° | 109.5° |
| C18 | C17 | H23 | 109.0° | 109.5° |
| C17 | C18 | H24 | 109.4° | 109.5° |
| C17 | C18 | H25 | 109.4° | 109.4° |
| C18 | C19 | C20 | 110.6° | 109.4° |
| C19 | C18 | H24 | 109.4° | 109.5° |
| C19 | C18 | H25 | 109.4° | 109.5° |
| C18 | C19 | H26 | 109.2° | 109.5° |
| C18 | C19 | H27 | 109.2° | 109.5° |
| C19 | C20 | C15 | 112.3° | 109.5° |
| C19 | C20 | N2 | 110.0° | 109.5° |
| C20 | C19 | H26 | 109.2° | 109.5° |
| C20 | C19 | H27 | 109.2° | 109.5° |
| C19 | C20 | H28 | 107.3° | 109.5° |
| C15 | C20 | N2 | 110.7° | 109.4° |
| C15 | C20 | H28 | 108.0° | 109.4° |
| C20 | C15 | H31 | 108.6° | 109.5° |
| C20 | C15 | S1 | 43.7° | 109.5° |
| N2 | C20 | H28 | 108.4° | 109.5° |
| C20 | N2 | H29 | 118.3° | 120.0° |
| C20 | N2 | C10 | 123.5° | 120.0° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H19 | C16 | H21 | 109.4° | 109.4° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.4° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H26 | C19 | H27 | 109.4° | 109.5° |
| H29 | N2 | C10 | 118.2° | 120.0° |
| H31 | C15 | S1 | 108.4° | 109.5° |
| C15 | S1 | O5 | 90.0° | 104.5° |
| C15 | S1 | O6 | 90.0° | 110.5° |
| C15 | S1 | O7 | 90.0° | 110.5° |
| O5 | S1 | O6 | 90.0° | 104.3° |
| O5 | S1 | O7 | 90.0° | 104.3° |
| S1 | O5 | H32 | 90.0° | 114.0° |
| O6 | S1 | O7 | 90.0° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1 | 119.6° | 120.0° |
| O1 | C1 | C2 | H2 | 119.6° | 120.1° |
| O1 | C1 | C2 | C8 | 118.4° | 90.0° |
| O1 | C1 | C2 | C6 | 59.9° | 89.7° |
| C1 | O1 | C5 | O2 | 8.4° | 0.0° |
| O1 | C1 | H1 | H2 | 121.1° | 120.1° |
| C1 | O1 | C5 | N1 | 176.8° | 179.9° |
| C1 | C2 | C8 | C6 | 178.4° | 179.7° |
| C1 | C2 | C6 | C3 | 174.5° | 180.0° |
| C1 | C2 | C8 | C4 | 177.2° | 180.0° |
| C2 | C1 | O1 | C5 | 179.8° | 180.0° |
| C2 | C1 | H1 | H2 | 121.1° | 119.9° |
| C1 | C2 | C6 | H5 | 5.4° | 0.1° |
| C1 | C2 | C8 | H7 | 2.7° | 0.0° |
| C8 | C2 | C6 | C3 | 3.9° | 0.3° |
| C2 | C8 | C4 | H7 | 180.0° | 180.0° |
| C2 | C8 | C4 | C7 | 0.5° | 0.1° |
| C8 | C2 | C1 | H1 | 1.2° | 150.0° |
| C8 | C2 | C1 | H2 | 122.0° | 30.1° |
| C2 | C8 | C4 | H4 | 179.5° | 180.0° |
| C8 | C2 | C6 | H5 | 176.1° | 179.8° |
| C2 | C6 | C3 | C7 | 4.9° | 0.0° |
| C2 | C6 | C3 | H5 | 180.0° | 180.0° |
| C6 | C2 | C8 | C4 | 1.2° | 0.3° |
| C6 | C2 | C1 | H1 | 179.5° | 30.3° |
| C6 | C2 | C1 | H2 | 59.7° | 150.2° |
| C2 | C6 | C3 | H3 | 175.1° | 179.7° |
| C6 | C2 | C8 | H7 | 178.9° | 179.7° |
| C7 | C3 | C6 | H3 | 180.0° | 179.8° |
| C3 | C7 | C4 | C8 | 0.4° | 0.2° |
| C3 | C7 | C4 | H6 | 180.0° | 179.8° |
| C3 | C7 | C4 | H4 | 179.6° | 179.7° |
| C7 | C3 | C6 | H5 | 175.1° | 180.0° |
| C6 | C3 | C7 | C4 | 3.1° | 0.2° |
| C6 | C3 | C7 | H6 | 176.9° | 180.0° |
| C8 | C4 | C7 | H4 | 180.0° | 179.9° |
| C8 | C4 | C7 | H6 | 179.6° | 180.0° |
| C4 | C7 | C3 | H3 | 176.9° | 180.0° |
| C7 | C4 | C8 | H7 | 179.4° | 180.0° |
| O1 | C5 | O2 | N1 | 166.5° | 179.9° |
| C5 | O1 | C1 | H1 | 60.6° | 60.0° |
| C5 | O1 | C1 | H2 | 60.2° | 60.0° |
| O1 | C5 | N1 | C9 | 166.3° | 175.0° |
| O1 | C5 | N1 | H8 | 13.7° | 5.0° |
| O2 | C5 | N1 | C9 | 2.1° | 5.1° |
| O2 | C5 | N1 | H8 | 177.9° | 175.0° |
| H3 | C3 | C6 | H5 | 4.8° | 0.2° |
| H3 | C3 | C7 | H6 | 3.1° | 0.2° |
| H4 | C4 | C7 | H6 | 0.4° | 0.1° |
| H4 | C4 | C8 | H7 | 0.6° | 0.0° |
| C9 | N1 | H8 | C5 | 180.0° | 179.9° |
| N1 | C9 | C10 | C11 | 124.0° | 120.0° |
| N1 | C9 | C10 | H9 | 118.8° | 120.1° |
| N1 | C9 | C11 | H9 | 122.0° | 120.1° |
| N1 | C9 | C10 | O3 | 40.4° | 6.0° |
| N1 | C9 | C11 | C12 | 50.9° | 172.0° |
| N1 | C9 | C11 | H10 | 69.9° | 52.0° |
| N1 | C9 | C11 | H11 | 171.6° | 68.0° |
| N1 | C9 | C10 | N2 | 145.7° | 174.1° |
| H8 | N1 | C9 | C10 | 114.1° | 29.1° |
| H8 | N1 | C9 | C11 | 6.4° | 90.8° |
| H8 | N1 | C9 | H9 | 127.7° | 149.1° |
| C10 | C9 | C11 | H9 | 117.6° | 120.0° |
| C9 | C10 | O3 | N2 | 173.4° | 180.0° |
| C10 | C9 | C11 | C12 | 171.3° | 68.0° |
| C10 | C9 | C11 | H10 | 50.6° | 172.0° |
| C10 | C9 | C11 | H11 | 67.9° | 52.0° |
| C9 | C10 | N2 | C20 | 176.0° | 175.1° |
| C9 | C10 | N2 | H29 | 4.0° | 4.8° |
| C10 | C9 | N1 | C5 | 65.9° | 150.8° |
| C11 | C9 | C10 | O3 | 83.6° | 114.0° |
| C9 | C11 | C12 | H10 | 120.7° | 120.0° |
| C9 | C11 | C12 | H11 | 120.8° | 120.0° |
| C9 | C11 | H10 | H11 | 117.6° | 120.0° |
| C9 | C11 | C12 | C13 | 172.3° | 66.5° |
| C9 | C11 | C12 | C14 | 60.8° | 173.5° |
| C9 | C11 | C12 | H12 | 56.3° | 53.5° |
| C11 | C9 | N1 | C5 | 173.6° | 89.2° |
| C11 | C9 | C10 | N2 | 90.3° | 66.0° |
| H9 | C9 | C10 | O3 | 159.1° | 126.0° |
| H9 | C9 | C11 | C12 | 71.1° | 52.0° |
| H9 | C9 | C11 | H10 | 168.1° | 68.0° |
| H9 | C9 | C11 | H11 | 49.6° | 172.0° |
| H9 | C9 | N1 | C5 | 52.3° | 30.8° |
| H9 | C9 | C10 | N2 | 26.9° | 54.0° |
| O3 | C10 | N2 | C20 | 2.3° | 4.9° |
| O3 | C10 | N2 | H29 | 177.7° | 175.1° |
| C12 | C11 | H10 | H11 | 117.6° | 120.0° |
| C11 | C12 | C13 | C14 | 128.4° | 120.0° |
| C11 | C12 | C13 | H12 | 116.4° | 120.0° |
| C11 | C12 | C14 | H12 | 117.6° | 120.0° |
| C11 | C12 | C13 | H13 | 180.0° | 175.5° |
| C11 | C12 | C13 | H14 | 60.0° | 55.6° |
| C11 | C12 | C13 | H15 | 60.0° | 64.4° |
| C11 | C12 | C14 | H16 | 180.0° | 60.0° |
| C11 | C12 | C14 | H17 | 60.0° | 180.0° |
| C11 | C12 | C14 | H18 | 60.0° | 60.0° |
| H10 | C11 | C12 | C13 | 51.5° | 53.4° |
| H10 | C11 | C12 | C14 | 178.5° | 66.5° |
| H10 | C11 | C12 | H12 | 64.5° | 173.5° |
| H11 | C11 | C12 | C13 | 66.9° | 173.5° |
| H11 | C11 | C12 | C14 | 60.0° | 53.5° |
| H11 | C11 | C12 | H12 | 177.0° | 66.5° |
| C13 | C12 | C14 | H12 | 115.4° | 120.0° |
| C12 | C13 | H13 | H14 | 120.0° | 119.9° |
| C12 | C13 | H13 | H15 | 120.0° | 120.0° |
| C12 | C13 | H14 | H15 | 119.9° | 120.0° |
| C13 | C12 | C14 | H16 | 53.0° | 180.0° |
| C13 | C12 | C14 | H17 | 67.0° | 60.0° |
| C13 | C12 | C14 | H18 | 173.0° | 60.0° |
| C14 | C12 | C13 | H13 | 51.5° | 64.5° |
| C14 | C12 | C13 | H14 | 171.6° | 175.6° |
| C14 | C12 | C13 | H15 | 68.5° | 55.5° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H18 | 119.9° | 120.0° |
| C12 | C14 | H17 | H18 | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 63.7° | 55.5° |
| H12 | C12 | C13 | H14 | 56.4° | 64.4° |
| H12 | C12 | C13 | H15 | 176.3° | 175.6° |
| H12 | C12 | C14 | H16 | 62.4° | 60.0° |
| H12 | C12 | C14 | H17 | 177.6° | 60.0° |
| H12 | C12 | C14 | H18 | 57.6° | 180.0° |
| H13 | C13 | H14 | H15 | 120.0° | 120.1° |
| H16 | C14 | H17 | H18 | 120.1° | 120.0° |
| O4 | C15 | C20 | C19 | 41.5° | 55.0° |
| O4 | C15 | C20 | H31 | 97.5° | 120.0° |
| O4 | C15 | C20 | S1 | 0.0° | 120.0° |
| O4 | C15 | C20 | N2 | 164.9° | 175.0° |
| O4 | C15 | C20 | H28 | 76.5° | 65.0° |
| O4 | C15 | H31 | S1 | 0.0° | 120.0° |
| O4 | C15 | S1 | O5 | 90.0° | 55.0° |
| O4 | C15 | S1 | O6 | 90.0° | 56.7° |
| O4 | C15 | S1 | O7 | 90.0° | 166.6° |
| C16 | C17 | C18 | H22 | 120.3° | 120.0° |
| C16 | C17 | C18 | H23 | 120.3° | 120.0° |
| C16 | C17 | C18 | C19 | 176.8° | 180.0° |
| C17 | C16 | H19 | H20 | 120.0° | 120.0° |
| C17 | C16 | H19 | H21 | 120.0° | 120.0° |
| C17 | C16 | H20 | H21 | 120.0° | 120.1° |
| C16 | C17 | H22 | H23 | 119.2° | 119.9° |
| C16 | C17 | C18 | H24 | 56.8° | 60.0° |
| C16 | C17 | C18 | H25 | 63.2° | 60.0° |
| C17 | C18 | C19 | H24 | 120.1° | 120.0° |
| C17 | C18 | C19 | H25 | 120.0° | 120.0° |
| C17 | C18 | C19 | C20 | 175.8° | 180.0° |
| C18 | C17 | C16 | H19 | 179.9° | 60.0° |
| C18 | C17 | C16 | H20 | 60.0° | 60.0° |
| C18 | C17 | C16 | H21 | 60.0° | 180.0° |
| C18 | C17 | H22 | H23 | 119.1° | 120.0° |
| C17 | C18 | H24 | H25 | 119.9° | 120.0° |
| C17 | C18 | C19 | H26 | 55.7° | 60.0° |
| C17 | C18 | C19 | H27 | 64.0° | 60.0° |
| C18 | C19 | C20 | H26 | 120.2° | 120.0° |
| C18 | C19 | C20 | H27 | 120.2° | 120.0° |
| C18 | C19 | C20 | C15 | 167.5° | 175.0° |
| C18 | C19 | C20 | N2 | 68.8° | 65.0° |
| C19 | C18 | C17 | H22 | 62.9° | 60.0° |
| C19 | C18 | C17 | H23 | 56.5° | 60.0° |
| C19 | C18 | H24 | H25 | 119.9° | 120.0° |
| C18 | C19 | H26 | H27 | 119.5° | 120.0° |
| C18 | C19 | C20 | H28 | 49.0° | 55.0° |
| C19 | C20 | C15 | N2 | 123.4° | 120.0° |
| C19 | C20 | C15 | H28 | 118.1° | 120.0° |
| C19 | C20 | N2 | H28 | 117.0° | 120.1° |
| C20 | C19 | C18 | H24 | 64.1° | 60.0° |
| C20 | C19 | C18 | H25 | 55.8° | 60.0° |
| C20 | C19 | H26 | H27 | 119.5° | 120.0° |
| C19 | C20 | N2 | H29 | 66.4° | 24.9° |
| C19 | C20 | C15 | H31 | 55.9° | 175.0° |
| C19 | C20 | C15 | S1 | 41.5° | 65.0° |
| C19 | C20 | N2 | C10 | 113.5° | 155.0° |
| C15 | C20 | N2 | H28 | 118.3° | 120.0° |
| C15 | C20 | C19 | H26 | 47.3° | 55.0° |
| C15 | C20 | C19 | H27 | 72.3° | 65.0° |
| C15 | C20 | N2 | H29 | 58.2° | 95.0° |
| C20 | C15 | O4 | H30 | 90.0° | 60.0° |
| C20 | C15 | H31 | S1 | 46.2° | 120.0° |
| C20 | C15 | S1 | O5 | 90.0° | 175.0° |
| C20 | C15 | S1 | O6 | 90.0° | 63.4° |
| C20 | C15 | S1 | O7 | 90.0° | 73.4° |
| C15 | C20 | N2 | C10 | 121.8° | 85.0° |
| N2 | C20 | C19 | H26 | 171.1° | 175.0° |
| N2 | C20 | C19 | H27 | 51.5° | 55.0° |
| C20 | N2 | H29 | C10 | 180.0° | 179.9° |
| N2 | C20 | C15 | H31 | 67.4° | 65.0° |
| N2 | C20 | C15 | S1 | 164.9° | 55.0° |
| H19 | C16 | H20 | H21 | 119.9° | 119.9° |
| H19 | C16 | C17 | H22 | 59.8° | 60.1° |
| H19 | C16 | C17 | H23 | 59.7° | NaN° |
| H20 | C16 | C17 | H22 | 60.3° | 180.0° |
| H20 | C16 | C17 | H23 | 179.8° | 60.1° |
| H21 | C16 | C17 | H22 | 179.7° | 59.9° |
| H21 | C16 | C17 | H23 | 60.2° | 60.0° |
| H22 | C17 | C18 | H24 | 177.0° | 180.0° |
| H22 | C17 | C18 | H25 | 57.1° | 60.0° |
| H23 | C17 | C18 | H24 | 63.5° | 60.0° |
| H23 | C17 | C18 | H25 | 176.6° | 180.0° |
| H24 | C18 | C19 | H26 | 175.7° | 180.0° |
| H24 | C18 | C19 | H27 | 56.1° | 60.0° |
| H25 | C18 | C19 | H26 | 64.3° | 60.0° |
| H25 | C18 | C19 | H27 | 176.0° | 180.0° |
| H26 | C19 | C20 | H28 | 71.2° | 65.0° |
| H27 | C19 | C20 | H28 | 169.2° | 175.0° |
| H28 | C20 | N2 | H29 | 176.5° | 145.0° |
| H28 | C20 | C15 | H31 | 174.0° | 55.0° |
| H28 | C20 | C15 | S1 | 76.5° | 175.0° |
| H28 | C20 | N2 | C10 | 3.5° | 34.9° |
| H30 | O4 | C15 | H31 | 90.0° | 180.0° |
| H30 | O4 | C15 | S1 | 90.0° | 60.0° |
| H31 | C15 | S1 | O5 | 90.0° | 65.0° |
| H31 | C15 | S1 | O6 | 90.0° | 176.6° |
| H31 | C15 | S1 | O7 | 90.0° | 46.7° |
| C15 | S1 | O5 | O6 | 90.0° | 116.1° |
| C15 | S1 | O5 | O7 | 90.0° | 116.1° |
| C15 | S1 | O6 | O7 | 90.0° | 131.5° |
| C15 | S1 | O5 | H32 | 90.0° | 180.0° |
| O5 | S1 | O6 | O7 | 90.0° | 116.8° |
| O6 | S1 | O5 | H32 | 90.0° | 63.9° |
| O7 | S1 | O5 | H32 | 90.0° | 63.9° |
