A1IRK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.56Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| N2 | O1 | sing | 1.42Å | 1.40Å | |
| N2 | C9 | sing | 1.35Å | 1.33Å | |
| C9 | O5 | doub | 1.21Å | 1.24Å | |
| C7 | O4 | doub | 1.21Å | 1.24Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C3 | sing | 1.40Å | 1.41Å | |
| C21 | C19 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| C18 | S1 | sing | 1.81Å | 1.78Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C10 | sing | 1.51Å | 1.51Å | |
| N6 | S1 | sing | 1.66Å | 1.65Å | |
| N6 | C13 | sing | 1.47Å | 1.46Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C11 | C12 | doub | 1.35Å | 1.37Å | Aromatic |
| C11 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C10 | N3 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | N5 | sing | 1.34Å | 1.36Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.34Å | Aromatic |
| N5 | N4 | doub | 1.29Å | 1.31Å | Aromatic |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C15 | C16 | 108.8° | 109.5° |
| C17 | C15 | C14 | 110.9° | 109.5° |
| C17 | C15 | H17 | 108.0° | 109.5° |
| C15 | C17 | H23 | 109.5° | 109.5° |
| C15 | C17 | H21 | 109.4° | 109.4° |
| C15 | C17 | H22 | 109.5° | 109.4° |
| C16 | C15 | C14 | 113.1° | 109.4° |
| C16 | C15 | H17 | 107.9° | 109.5° |
| C15 | C16 | H18 | 109.5° | 109.5° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| C15 | C16 | H20 | 109.5° | 109.5° |
| C15 | C14 | C8 | 115.2° | 109.5° |
| C15 | C14 | H16 | 108.0° | 109.5° |
| C15 | C14 | H15 | 108.0° | 109.4° |
| C14 | C15 | H17 | 107.9° | 109.5° |
| C14 | C8 | C9 | 109.4° | 109.5° |
| C14 | C8 | C7 | 113.0° | 109.4° |
| C14 | C8 | H1 | 108.7° | 109.5° |
| C8 | C14 | H16 | 108.0° | 109.4° |
| C8 | C14 | H15 | 108.0° | 109.5° |
| C9 | C8 | C7 | 108.2° | 109.5° |
| C8 | C9 | N2 | 115.7° | 120.0° |
| C8 | C9 | O5 | 122.2° | 120.0° |
| C9 | C8 | H1 | 108.5° | 109.5° |
| C8 | C7 | O4 | 120.8° | 120.0° |
| C8 | C7 | N1 | 115.8° | 120.1° |
| C7 | C8 | H1 | 108.9° | 109.5° |
| O1 | N2 | C9 | 118.5° | 120.0° |
| O1 | N2 | H8 | 120.7° | 120.0° |
| N2 | O1 | H2 | 109.5° | 114.1° |
| N2 | C9 | O5 | 122.0° | 120.0° |
| C9 | N2 | H8 | 120.8° | 120.0° |
| O4 | C7 | N1 | 123.2° | 119.9° |
| C7 | N1 | C3 | 129.5° | 120.1° |
| C7 | N1 | H7 | 115.3° | 119.9° |
| N1 | C3 | C2 | 123.9° | 120.0° |
| N1 | C3 | C4 | 117.5° | 120.1° |
| C3 | N1 | H7 | 115.3° | 120.0° |
| C21 | C19 | C20 | 111.5° | 109.5° |
| C21 | C19 | C18 | 110.7° | 109.5° |
| C21 | C19 | H26 | 108.1° | 109.5° |
| C19 | C21 | H30 | 109.5° | 109.5° |
| C19 | C21 | H32 | 109.5° | 109.5° |
| C19 | C21 | H31 | 109.5° | 109.4° |
| C2 | C3 | C4 | 118.6° | 119.9° |
| C3 | C2 | C1 | 120.0° | 119.9° |
| C3 | C2 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.7° | 119.9° |
| C3 | C4 | H5 | 119.6° | 120.0° |
| C20 | C19 | C18 | 110.4° | 109.5° |
| C20 | C19 | H26 | 108.1° | 109.4° |
| C19 | C20 | H28 | 109.5° | 109.5° |
| C19 | C20 | H27 | 109.5° | 109.5° |
| C19 | C20 | H29 | 109.5° | 109.4° |
| C2 | C1 | C6 | 121.3° | 120.1° |
| C2 | C1 | H3 | 119.4° | 120.0° |
| C1 | C2 | H4 | 120.0° | 120.0° |
| C19 | C18 | S1 | 114.7° | 109.5° |
| C19 | C18 | H25 | 108.2° | 109.5° |
| C19 | C18 | H24 | 108.1° | 109.4° |
| C18 | C19 | H26 | 107.9° | 109.5° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C5 | C4 | H5 | 119.6° | 120.1° |
| C4 | C5 | H6 | 119.6° | 119.9° |
| C1 | C6 | C5 | 118.6° | 120.1° |
| C1 | C6 | C10 | 120.5° | 119.9° |
| C6 | C1 | H3 | 119.3° | 119.9° |
| O3 | S1 | C18 | 108.5° | 110.5° |
| O3 | S1 | N6 | 106.8° | 104.3° |
| O3 | S1 | O2 | 119.3° | 121.0° |
| C18 | S1 | N6 | 107.1° | 104.4° |
| C18 | S1 | O2 | 107.7° | 110.6° |
| S1 | C18 | H25 | 108.1° | 109.5° |
| S1 | C18 | H24 | 108.2° | 109.4° |
| C5 | C6 | C10 | 120.9° | 120.0° |
| C6 | C5 | H6 | 119.7° | 120.0° |
| C6 | C10 | N3 | 111.1° | 109.5° |
| C6 | C10 | H10 | 109.1° | 109.5° |
| C6 | C10 | H9 | 109.1° | 109.5° |
| S1 | N6 | C13 | 122.3° | 120.0° |
| N6 | S1 | O2 | 106.9° | 104.3° |
| S1 | N6 | H14 | 106.2° | 120.1° |
| N6 | C13 | C12 | 114.6° | 109.5° |
| N6 | C13 | H12 | 108.2° | 109.5° |
| N6 | C13 | H13 | 108.2° | 109.5° |
| C13 | N6 | H14 | 106.2° | 120.0° |
| C12 | C11 | N3 | 105.0° | 106.1° |
| C11 | C12 | C13 | 130.3° | 126.8° |
| C11 | C12 | N5 | 108.0° | 106.5° |
| C12 | C11 | H11 | 127.5° | 126.9° |
| C11 | N3 | C10 | 129.1° | 125.9° |
| C11 | N3 | N4 | 110.9° | 108.3° |
| N3 | C11 | H11 | 127.5° | 126.9° |
| C10 | N3 | N4 | 120.0° | 125.8° |
| N3 | C10 | H10 | 109.0° | 109.4° |
| N3 | C10 | H9 | 109.1° | 109.4° |
| C13 | C12 | N5 | 121.7° | 126.7° |
| C12 | C13 | H12 | 108.2° | 109.5° |
| C12 | C13 | H13 | 108.2° | 109.4° |
| C12 | N5 | N4 | 109.2° | 108.9° |
| N3 | N4 | N5 | 106.9° | 110.1° |
| H10 | C10 | H9 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H16 | C14 | H15 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H23 | C17 | H21 | 109.5° | 109.5° |
| H23 | C17 | H22 | 109.4° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| H25 | C18 | H24 | 109.5° | 109.5° |
| H28 | C20 | H27 | 109.4° | 109.5° |
| H28 | C20 | H29 | 109.5° | 109.5° |
| H27 | C20 | H29 | 109.5° | 109.4° |
| H30 | C21 | H32 | 109.5° | 109.5° |
| H30 | C21 | H31 | 109.4° | 109.5° |
| H32 | C21 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C15 | C16 | C14 | 123.8° | 120.0° |
| C17 | C15 | C16 | H17 | 117.0° | 120.1° |
| C17 | C15 | C14 | H17 | 118.1° | 120.1° |
| C17 | C15 | C14 | C8 | 173.0° | 171.8° |
| C17 | C15 | C14 | H16 | 66.2° | 68.3° |
| C17 | C15 | C14 | H15 | 52.2° | 51.7° |
| C17 | C15 | C16 | H18 | 180.0° | 73.9° |
| C17 | C15 | C16 | H19 | 60.0° | 46.2° |
| C17 | C15 | C16 | H20 | 60.0° | 166.1° |
| C15 | C17 | H23 | H21 | 120.0° | 120.0° |
| C15 | C17 | H23 | H22 | 120.0° | 120.0° |
| C15 | C17 | H21 | H22 | 120.0° | 120.0° |
| C16 | C15 | C14 | H17 | 119.3° | 120.0° |
| C16 | C15 | C14 | C8 | 64.4° | 68.3° |
| C16 | C15 | C14 | H16 | 56.4° | 51.7° |
| C16 | C15 | C14 | H15 | 174.7° | 171.7° |
| C15 | C16 | H18 | H19 | 120.0° | 120.0° |
| C15 | C16 | H18 | H20 | 120.0° | 120.0° |
| C15 | C16 | H19 | H20 | 120.0° | 120.0° |
| C16 | C15 | C17 | H23 | 180.0° | 180.0° |
| C16 | C15 | C17 | H21 | 60.0° | 60.0° |
| C16 | C15 | C17 | H22 | 60.0° | 60.0° |
| C15 | C14 | C8 | H16 | 120.8° | 120.0° |
| C15 | C14 | C8 | H15 | 120.8° | 120.0° |
| C15 | C14 | C8 | C9 | 179.3° | 68.5° |
| C15 | C14 | C8 | C7 | 60.1° | 51.5° |
| C15 | C14 | C8 | H1 | 61.0° | 171.5° |
| C15 | C14 | H16 | H15 | 117.4° | 120.0° |
| C14 | C15 | C16 | H18 | 56.2° | 46.1° |
| C14 | C15 | C16 | H19 | 176.2° | 166.2° |
| C14 | C15 | C16 | H20 | 63.8° | 73.9° |
| C14 | C15 | C17 | H23 | 54.9° | 60.0° |
| C14 | C15 | C17 | H21 | 65.1° | 180.0° |
| C14 | C15 | C17 | H22 | 174.9° | 60.0° |
| C14 | C8 | C9 | C7 | 123.5° | 119.9° |
| C14 | C8 | C9 | H1 | 118.4° | 120.0° |
| C14 | C8 | C7 | H1 | 120.9° | 120.0° |
| C14 | C8 | C9 | N2 | 90.7° | 60.2° |
| C14 | C8 | C9 | O5 | 85.5° | 119.8° |
| C14 | C8 | C7 | O4 | 39.0° | 120.0° |
| C14 | C8 | C7 | N1 | 146.1° | 60.0° |
| C8 | C14 | H16 | H15 | 117.4° | 120.0° |
| C8 | C14 | C15 | H17 | 54.9° | 51.7° |
| C9 | C8 | C7 | H1 | 117.8° | 120.0° |
| C8 | C9 | N2 | O1 | 175.9° | 174.8° |
| C8 | C9 | N2 | O5 | 176.2° | 180.0° |
| C9 | C8 | C7 | O4 | 82.3° | 0.1° |
| C9 | C8 | C7 | N1 | 92.6° | 180.0° |
| C9 | C8 | C14 | H16 | 58.4° | 51.5° |
| C9 | C8 | C14 | H15 | 59.9° | 171.6° |
| C8 | C9 | N2 | H8 | 4.1° | 5.2° |
| C7 | C8 | C9 | N2 | 145.7° | 179.9° |
| C7 | C8 | C9 | O5 | 38.1° | 0.1° |
| C8 | C7 | O4 | N1 | 174.5° | 179.9° |
| C8 | C7 | N1 | C3 | 166.1° | 173.7° |
| C7 | C8 | C14 | H16 | 179.1° | 171.5° |
| C7 | C8 | C14 | H15 | 60.7° | 68.5° |
| C8 | C7 | N1 | H7 | 13.9° | 6.3° |
| O1 | N2 | C9 | H8 | 180.0° | 180.0° |
| O1 | N2 | C9 | O5 | 0.3° | 5.2° |
| N2 | C9 | C8 | H1 | 27.7° | 59.9° |
| C9 | N2 | O1 | H2 | 0.1° | 180.0° |
| O5 | C9 | C8 | H1 | 156.1° | 120.1° |
| O5 | C9 | N2 | H8 | 179.7° | 174.8° |
| O4 | C7 | N1 | C3 | 8.6° | 6.4° |
| O4 | C7 | C8 | H1 | 160.0° | 120.0° |
| O4 | C7 | N1 | H7 | 171.4° | 173.6° |
| C7 | N1 | C3 | H7 | 180.0° | 180.0° |
| C7 | N1 | C3 | C2 | 25.8° | 36.2° |
| C7 | N1 | C3 | C4 | 153.5° | 143.8° |
| N1 | C7 | C8 | H1 | 25.2° | 59.9° |
| N1 | C3 | C2 | C4 | 179.3° | 180.0° |
| N1 | C3 | C2 | C1 | 177.7° | 180.0° |
| N1 | C3 | C4 | C5 | 179.9° | 180.0° |
| N1 | C3 | C2 | H4 | 2.4° | 0.1° |
| N1 | C3 | C4 | H5 | 0.2° | 0.0° |
| C21 | C19 | C20 | C18 | 123.5° | 120.0° |
| C21 | C19 | C20 | H26 | 118.6° | 120.0° |
| C21 | C19 | C18 | H26 | 118.1° | 120.0° |
| C21 | C19 | C18 | S1 | 94.0° | 175.0° |
| C21 | C19 | C18 | H25 | 26.8° | 55.0° |
| C21 | C19 | C18 | H24 | 145.3° | 65.0° |
| C21 | C19 | C20 | H28 | 180.0° | 60.0° |
| C21 | C19 | C20 | H27 | 60.0° | 60.0° |
| C21 | C19 | C20 | H29 | 60.0° | 180.0° |
| C19 | C21 | H30 | H32 | 120.0° | 120.0° |
| C19 | C21 | H30 | H31 | 120.0° | 119.9° |
| C19 | C21 | H32 | H31 | 120.0° | 119.9° |
| C3 | C2 | C1 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C1 | C6 | 4.5° | 0.0° |
| C3 | C2 | C1 | H3 | 175.4° | 179.7° |
| C2 | C3 | C4 | H5 | 179.5° | 180.0° |
| C2 | C3 | N1 | H7 | 154.3° | 143.8° |
| C4 | C3 | C2 | C1 | 3.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C3 | C2 | H4 | 176.9° | 179.9° |
| C3 | C4 | C5 | H6 | 179.4° | 180.0° |
| C4 | C3 | N1 | H7 | 26.4° | 36.2° |
| C20 | C19 | C18 | H26 | 117.9° | 120.0° |
| C20 | C19 | C18 | S1 | 142.0° | 65.0° |
| C20 | C19 | C18 | H25 | 97.2° | 175.0° |
| C20 | C19 | C18 | H24 | 21.3° | 55.0° |
| C19 | C20 | H28 | H27 | 120.0° | 120.1° |
| C19 | C20 | H28 | H29 | 120.0° | 120.0° |
| C19 | C20 | H27 | H29 | 120.0° | 120.0° |
| C20 | C19 | C21 | H30 | 180.0° | 180.0° |
| C20 | C19 | C21 | H32 | 60.0° | 60.0° |
| C20 | C19 | C21 | H31 | 60.0° | 60.0° |
| C2 | C1 | C6 | H3 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 3.4° | 0.0° |
| C2 | C1 | C6 | C10 | 175.6° | 179.7° |
| C19 | C18 | S1 | O3 | 42.0° | 68.4° |
| C19 | C18 | S1 | H25 | 120.8° | 120.0° |
| C19 | C18 | S1 | H24 | 120.8° | 119.9° |
| C19 | C18 | S1 | N6 | 72.9° | 180.0° |
| C19 | C18 | S1 | O2 | 172.4° | 68.4° |
| C19 | C18 | H25 | H24 | 117.6° | 120.0° |
| C18 | C19 | C20 | H28 | 56.5° | 60.0° |
| C18 | C19 | C20 | H27 | 63.5° | 180.0° |
| C18 | C19 | C20 | H29 | 176.5° | 60.0° |
| C18 | C19 | C21 | H30 | 56.6° | 60.0° |
| C18 | C19 | C21 | H32 | 176.6° | 180.0° |
| C18 | C19 | C21 | H31 | 63.3° | 60.0° |
| C4 | C5 | C6 | C1 | 0.8° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C10 | 178.2° | 179.7° |
| C1 | C6 | C5 | C10 | 179.0° | 179.7° |
| C1 | C6 | C10 | N3 | 116.0° | 90.1° |
| C6 | C1 | C2 | H4 | 175.4° | 179.9° |
| C1 | C6 | C5 | H6 | 179.2° | 180.0° |
| C1 | C6 | C10 | H10 | 123.8° | 150.0° |
| C1 | C6 | C10 | H9 | 4.3° | 30.0° |
| O3 | S1 | C18 | N6 | 114.9° | 111.6° |
| O3 | S1 | C18 | O2 | 130.4° | 136.8° |
| O3 | S1 | N6 | O2 | 128.7° | 127.9° |
| O3 | S1 | N6 | C13 | 146.5° | 178.9° |
| O3 | S1 | C18 | H25 | 78.8° | 51.6° |
| O3 | S1 | C18 | H24 | 162.7° | 171.7° |
| O3 | S1 | N6 | H14 | 91.7° | 1.1° |
| C18 | S1 | N6 | O2 | 115.2° | 116.1° |
| C18 | S1 | N6 | C13 | 97.5° | 65.1° |
| S1 | C18 | H25 | H24 | 117.6° | 120.0° |
| S1 | C18 | C19 | H26 | 24.1° | 55.0° |
| C18 | S1 | N6 | H14 | 24.3° | 115.0° |
| C5 | C6 | C10 | N3 | 65.1° | 90.3° |
| C5 | C6 | C1 | H3 | 176.6° | 179.7° |
| C6 | C5 | C4 | H5 | 179.4° | 180.0° |
| C5 | C6 | C10 | H10 | 55.1° | 29.6° |
| C5 | C6 | C10 | H9 | 174.6° | 149.7° |
| C6 | C10 | N3 | C11 | 62.8° | 125.0° |
| C6 | C10 | N3 | H10 | 120.3° | 120.0° |
| C6 | C10 | N3 | H9 | 120.3° | 120.1° |
| C6 | C10 | N3 | N4 | 114.8° | 55.1° |
| C10 | C6 | C1 | H3 | 4.4° | 0.0° |
| C10 | C6 | C5 | H6 | 1.8° | 0.4° |
| C6 | C10 | H10 | H9 | 119.3° | 120.1° |
| S1 | N6 | C13 | H14 | 121.8° | 180.0° |
| S1 | N6 | C13 | C12 | 73.9° | 165.0° |
| S1 | N6 | C13 | H12 | 165.4° | 44.9° |
| S1 | N6 | C13 | H13 | 46.9° | 75.1° |
| N6 | S1 | C18 | H25 | 166.3° | 60.0° |
| N6 | S1 | C18 | H24 | 47.8° | 60.1° |
| C13 | N6 | S1 | O2 | 17.8° | 51.0° |
| N6 | C13 | C12 | C11 | 78.5° | 95.0° |
| N6 | C13 | C12 | H12 | 120.7° | 120.1° |
| N6 | C13 | C12 | H13 | 120.8° | 120.0° |
| N6 | C13 | C12 | N5 | 100.7° | 85.0° |
| N6 | C13 | H12 | H13 | 117.6° | 120.0° |
| O2 | S1 | C18 | H25 | 51.6° | 171.6° |
| O2 | S1 | C18 | H24 | 66.8° | 51.6° |
| O2 | S1 | N6 | H14 | 139.5° | 128.9° |
| C12 | C11 | N3 | H11 | 180.0° | 179.8° |
| C12 | C11 | N3 | C10 | 177.5° | 180.0° |
| C11 | C12 | C13 | N5 | 179.1° | 179.9° |
| C12 | C11 | N3 | N4 | 0.4° | 0.0° |
| C11 | C12 | N5 | N4 | 0.1° | 0.0° |
| C11 | C12 | C13 | H12 | 42.3° | 145.0° |
| C11 | C12 | C13 | H13 | 160.7° | 25.0° |
| C11 | N3 | C10 | N4 | 177.6° | 180.0° |
| N3 | C11 | C12 | C13 | 179.1° | 180.0° |
| N3 | C11 | C12 | N5 | 0.2° | 0.0° |
| C11 | N3 | N4 | N5 | 0.4° | 0.0° |
| C11 | N3 | C10 | H10 | 177.0° | 5.0° |
| C11 | N3 | C10 | H9 | 57.5° | 115.0° |
| C10 | N3 | N4 | N5 | 177.6° | 180.0° |
| N3 | C10 | H10 | H9 | 119.2° | 119.9° |
| C10 | N3 | C11 | H11 | 2.6° | 0.2° |
| C13 | C12 | N5 | N4 | 179.4° | 180.0° |
| C13 | C12 | C11 | H11 | 0.9° | 0.2° |
| C12 | C13 | H12 | H13 | 117.7° | 119.9° |
| C12 | C13 | N6 | H14 | 47.9° | 15.0° |
| C12 | N5 | N4 | N3 | 0.3° | 0.0° |
| N5 | C12 | C11 | H11 | 179.8° | 179.8° |
| N5 | C12 | C13 | H12 | 138.6° | 35.1° |
| N5 | C12 | C13 | H13 | 20.1° | 155.0° |
| N4 | N3 | C10 | H10 | 5.4° | 175.0° |
| N4 | N3 | C10 | H9 | 124.9° | 65.0° |
| N4 | N3 | C11 | H11 | 179.6° | 179.8° |
| H3 | C1 | C2 | H4 | 4.6° | 0.4° |
| H5 | C4 | C5 | H6 | 0.6° | 0.0° |
| H1 | C8 | C14 | H16 | 59.8° | 68.5° |
| H1 | C8 | C14 | H15 | 178.2° | 51.5° |
| H12 | C13 | N6 | H14 | 72.8° | 135.0° |
| H13 | C13 | N6 | H14 | 168.7° | 105.0° |
| H16 | C14 | C15 | H17 | 175.7° | 171.7° |
| H15 | C14 | C15 | H17 | 65.9° | 68.3° |
| H17 | C15 | C16 | H18 | 63.1° | 166.1° |
| H17 | C15 | C16 | H19 | 57.0° | 73.9° |
| H17 | C15 | C16 | H20 | 176.9° | 46.1° |
| H17 | C15 | C17 | H23 | 63.1° | 60.0° |
| H17 | C15 | C17 | H21 | 176.9° | 60.0° |
| H17 | C15 | C17 | H22 | 56.9° | 180.0° |
| H18 | C16 | H19 | H20 | 120.0° | 120.0° |
| H23 | C17 | H21 | H22 | 120.0° | 120.0° |
| H25 | C18 | C19 | H26 | 144.9° | 65.0° |
| H24 | C18 | C19 | H26 | 96.6° | 174.9° |
| H26 | C19 | C20 | H28 | 61.4° | 179.9° |
| H26 | C19 | C20 | H27 | 178.7° | 60.0° |
| H26 | C19 | C20 | H29 | 58.7° | 60.0° |
| H26 | C19 | C21 | H30 | 61.4° | 60.1° |
| H26 | C19 | C21 | H32 | 58.6° | 60.0° |
| H26 | C19 | C21 | H31 | 178.7° | 180.0° |
| H28 | C20 | H27 | H29 | 120.0° | 120.0° |
| H30 | C21 | H32 | H31 | 120.0° | 120.0° |
| H8 | N2 | O1 | H2 | 179.9° | 0.0° |
