LIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.35Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | C1 | sing | 1.42Å | 1.36Å | |
| N3 | C20 | sing | 1.43Å | 1.44Å | |
| N3 | HN3 | sing | 1.00Å | 1.00Å | |
| C4 | C12 | sing | 1.45Å | 1.49Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.48Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.50Å | Aromatic |
| C5 | C6 | sing | 1.52Å | 1.50Å | |
| C5 | C3 | sing | 1.49Å | 1.51Å | |
| C5 | H51 | sing | 1.10Å | 1.10Å | |
| C5 | H52 | sing | 1.10Å | 1.10Å | |
| C6 | H61 | sing | 1.10Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.10Å | 1.10Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.08Å | |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C10 | N5 | sing | 1.42Å | 1.43Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.23Å | 1.22Å | |
| C15 | C14 | sing | 1.54Å | 1.52Å | |
| C15 | N5 | sing | 1.39Å | 1.35Å | |
| C17 | C18 | sing | 1.52Å | 1.50Å | |
| C17 | C16 | sing | 1.52Å | 1.52Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C20 | C21 | sing | 1.52Å | 1.53Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | N6 | sing | 1.44Å | 1.46Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | C14 | sing | 1.54Å | 1.54Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| C26 | C32 | sing | 1.41Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.42Å | 1.49Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C28 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | H28 | sing | 1.09Å | 1.08Å | |
| O5 | S1 | doub | 1.45Å | 1.43Å | |
| S1 | O4 | doub | 1.45Å | 1.44Å | |
| S1 | C30 | sing | 1.77Å | 1.61Å | |
| S1 | N6 | sing | 1.72Å | 1.61Å | |
| C30 | C31 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.09Å | 1.08Å | |
| C31 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.09Å | 1.08Å | |
| C32 | H32 | sing | 1.09Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| N6 | HN6 | sing | 1.04Å | 1.00Å | |
| C3 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C2 | N4 | sing | 1.41Å | 1.35Å | |
| N4 | HN41 | sing | 1.00Å | 1.00Å | |
| N4 | HN42 | sing | 1.00Å | 1.00Å | |
| C12 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| N5 | C16 | sing | 1.46Å | 1.46Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C18 | O1 | sing | 1.42Å | 1.43Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| O1 | C19 | sing | 1.42Å | 1.44Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C14 | O2 | sing | 1.42Å | 1.42Å | |
| O2 | C9 | sing | 1.36Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 123.8° | 114.9° |
| N1 | C1 | N3 | 120.7° | 117.4° |
| N1 | C1 | C4 | 116.6° | 123.9° |
| N1 | C2 | N2 | 122.4° | 126.9° |
| N1 | C2 | N4 | 118.3° | 116.5° |
| C1 | N3 | C20 | 123.3° | 122.6° |
| C1 | N3 | HN3 | 105.1° | 116.6° |
| N3 | C1 | C4 | 122.7° | 118.7° |
| C20 | N3 | HN3 | 105.1° | 120.8° |
| N3 | C20 | C21 | 111.1° | 112.1° |
| N3 | C20 | H201 | 109.0° | 107.4° |
| N3 | C20 | H202 | 108.6° | 107.1° |
| C12 | C4 | C3 | 120.9° | 121.7° |
| C12 | C4 | C1 | 121.8° | 122.7° |
| C4 | C12 | C7 | 125.6° | 119.9° |
| C4 | C12 | C11 | 114.1° | 119.9° |
| C3 | C4 | C1 | 117.3° | 115.5° |
| C4 | C3 | C5 | 122.9° | 121.0° |
| C4 | C3 | N2 | 118.5° | 123.8° |
| C6 | C5 | C3 | 110.4° | 112.3° |
| C6 | C5 | H51 | 109.2° | 109.2° |
| C6 | C5 | H52 | 109.0° | 109.2° |
| C5 | C6 | H61 | 109.5° | 111.1° |
| C5 | C6 | H62 | 109.5° | 110.6° |
| C5 | C6 | H63 | 109.5° | 111.1° |
| C3 | C5 | H51 | 109.1° | 110.2° |
| C3 | C5 | H52 | 109.0° | 110.2° |
| C5 | C3 | N2 | 118.7° | 115.2° |
| H51 | C5 | H52 | 110.2° | 105.4° |
| H61 | C6 | H62 | 109.5° | 108.0° |
| H61 | C6 | H63 | 109.5° | 107.8° |
| H62 | C6 | H63 | 109.5° | 108.1° |
| C8 | C7 | C12 | 117.8° | 119.7° |
| C8 | C7 | H7 | 121.1° | 120.3° |
| C7 | C8 | C9 | 121.7° | 120.1° |
| C7 | C8 | H8 | 119.1° | 119.5° |
| C12 | C7 | H7 | 121.1° | 120.0° |
| C7 | C12 | C11 | 120.2° | 120.2° |
| C9 | C8 | H8 | 119.1° | 120.4° |
| C8 | C9 | C10 | 121.9° | 121.0° |
| C8 | C9 | O2 | 119.0° | 116.0° |
| N5 | C10 | C9 | 120.1° | 119.2° |
| N5 | C10 | C11 | 123.8° | 122.5° |
| C10 | N5 | C15 | 119.1° | 120.5° |
| C10 | N5 | C16 | 119.3° | 119.6° |
| C9 | C10 | C11 | 116.1° | 118.3° |
| C10 | C9 | O2 | 119.0° | 123.0° |
| C10 | C11 | C12 | 122.1° | 120.8° |
| C10 | C11 | H11 | 118.9° | 121.3° |
| C14 | C13 | H131 | 109.5° | 110.5° |
| C14 | C13 | H132 | 109.4° | 110.6° |
| C14 | C13 | H133 | 109.5° | 110.6° |
| C13 | C14 | C15 | 109.8° | 108.8° |
| C13 | C14 | C22 | 113.3° | 108.6° |
| C13 | C14 | O2 | 107.0° | 109.2° |
| H131 | C13 | H132 | 109.5° | 108.3° |
| H131 | C13 | H133 | 109.5° | 108.4° |
| H132 | C13 | H133 | 109.5° | 108.4° |
| O3 | C15 | C14 | 116.8° | 121.1° |
| O3 | C15 | N5 | 124.2° | 124.2° |
| C14 | C15 | N5 | 118.9° | 114.5° |
| C15 | C14 | C22 | 107.3° | 109.1° |
| C15 | C14 | O2 | 110.9° | 115.3° |
| C15 | N5 | C16 | 121.4° | 119.8° |
| C18 | C17 | C16 | 106.9° | 112.8° |
| C18 | C17 | H171 | 110.4° | 109.0° |
| C18 | C17 | H172 | 110.9° | 109.3° |
| C17 | C18 | O1 | 111.3° | 108.8° |
| C17 | C18 | H181 | 108.9° | 111.3° |
| C17 | C18 | H182 | 108.5° | 110.9° |
| C16 | C17 | H171 | 110.3° | 109.3° |
| C16 | C17 | H172 | 110.9° | 110.4° |
| C17 | C16 | N5 | 113.4° | 112.5° |
| C17 | C16 | H161 | 108.2° | 110.1° |
| C17 | C16 | H162 | 107.3° | 111.1° |
| H171 | C17 | H172 | 107.5° | 105.8° |
| C21 | C20 | H201 | 108.9° | 111.4° |
| C21 | C20 | H202 | 108.6° | 110.1° |
| C20 | C21 | N6 | 109.9° | 112.0° |
| C20 | C21 | H211 | 109.3° | 110.2° |
| C20 | C21 | H212 | 109.2° | 111.4° |
| H201 | C20 | H202 | 110.7° | 108.6° |
| N6 | C21 | H211 | 109.3° | 107.1° |
| N6 | C21 | H212 | 109.2° | 107.5° |
| C21 | N6 | S1 | 124.7° | 121.2° |
| C21 | N6 | HN6 | 104.6° | 117.6° |
| H211 | C21 | H212 | 109.8° | 108.5° |
| C14 | C22 | H221 | 109.5° | 110.6° |
| C14 | C22 | H222 | 109.5° | 110.5° |
| C14 | C22 | H223 | 109.4° | 110.5° |
| C22 | C14 | O2 | 108.7° | 105.5° |
| H221 | C22 | H222 | 109.4° | 108.3° |
| H221 | C22 | H223 | 109.5° | 108.4° |
| H222 | C22 | H223 | 109.5° | 108.4° |
| C25 | C24 | C23 | 119.9° | 120.7° |
| C25 | C24 | H24 | 120.0° | 120.5° |
| C24 | C25 | C26 | 118.9° | 119.2° |
| C24 | C25 | C29 | 121.6° | 121.5° |
| C23 | C24 | H24 | 120.1° | 118.8° |
| C24 | C23 | C28 | 120.8° | 120.0° |
| C24 | C23 | H23 | 119.6° | 119.9° |
| C32 | C26 | C27 | 121.5° | 121.4° |
| C32 | C26 | C25 | 118.9° | 119.3° |
| C26 | C32 | C31 | 119.3° | 120.6° |
| C26 | C32 | H32 | 120.4° | 120.5° |
| C27 | C26 | C25 | 119.6° | 119.3° |
| C26 | C27 | C28 | 119.4° | 120.6° |
| C26 | C27 | H27 | 120.3° | 120.5° |
| C26 | C25 | C29 | 119.6° | 119.3° |
| C27 | C28 | C23 | 121.4° | 120.1° |
| C27 | C28 | H28 | 119.3° | 119.9° |
| C28 | C27 | H27 | 120.3° | 118.8° |
| C23 | C28 | H28 | 119.3° | 120.0° |
| C28 | C23 | H23 | 119.6° | 120.1° |
| O5 | S1 | O4 | 109.3° | 120.2° |
| O5 | S1 | C30 | 103.8° | 108.0° |
| O5 | S1 | N6 | 114.8° | 108.6° |
| O4 | S1 | C30 | 109.0° | 107.0° |
| O4 | S1 | N6 | 103.5° | 110.1° |
| C30 | S1 | N6 | 116.3° | 101.3° |
| S1 | C30 | C31 | 120.3° | 119.2° |
| S1 | C30 | C29 | 120.0° | 119.2° |
| S1 | N6 | HN6 | 104.7° | 116.5° |
| C31 | C30 | C29 | 119.7° | 121.6° |
| C30 | C31 | C32 | 122.3° | 119.3° |
| C30 | C31 | H31 | 118.8° | 121.4° |
| C30 | C29 | C25 | 120.2° | 119.9° |
| C30 | C29 | H29 | 119.9° | 120.1° |
| C25 | C29 | H29 | 119.9° | 119.9° |
| C32 | C31 | H31 | 118.8° | 119.3° |
| C31 | C32 | H32 | 120.3° | 118.8° |
| C3 | N2 | C2 | 121.3° | 115.0° |
| N2 | C2 | N4 | 119.2° | 116.6° |
| C2 | N4 | HN41 | 109.5° | 119.1° |
| C2 | N4 | HN42 | 109.5° | 119.1° |
| HN41 | N4 | HN42 | 109.4° | 121.5° |
| C12 | C11 | H11 | 118.9° | 117.9° |
| N5 | C16 | H161 | 108.2° | 106.9° |
| N5 | C16 | H162 | 107.3° | 107.8° |
| H161 | C16 | H162 | 112.6° | 108.2° |
| O1 | C18 | H181 | 108.9° | 108.3° |
| O1 | C18 | H182 | 108.5° | 108.5° |
| C18 | O1 | C19 | 109.9° | 111.6° |
| H181 | C18 | H182 | 110.9° | 109.0° |
| O1 | C19 | H191 | 109.5° | 109.5° |
| O1 | C19 | H192 | 109.4° | 109.6° |
| O1 | C19 | H193 | 109.5° | 108.9° |
| H191 | C19 | H192 | 109.5° | 110.1° |
| H191 | C19 | H193 | 109.4° | 109.3° |
| H192 | C19 | H193 | 109.5° | 109.3° |
| C14 | O2 | C9 | 118.2° | 115.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N3 | C4 | 179.7° | 180.0° |
| N1 | C1 | N3 | C20 | 1.7° | 20.0° |
| N1 | C1 | N3 | HN3 | 121.7° | 160.0° |
| N1 | C1 | C4 | C12 | 177.2° | 180.0° |
| N1 | C1 | C4 | C3 | 0.1° | 0.0° |
| C1 | N1 | C2 | N2 | 3.3° | 0.0° |
| C1 | N1 | C2 | N4 | 179.2° | 180.0° |
| C2 | N1 | C1 | N3 | 178.9° | 180.0° |
| C2 | N1 | C1 | C4 | 1.4° | 0.0° |
| N1 | C2 | N2 | C3 | 3.8° | 0.0° |
| N1 | C2 | N2 | N4 | 177.5° | 180.0° |
| N1 | C2 | N4 | HN41 | 83.0° | 167.3° |
| N1 | C2 | N4 | HN42 | 157.0° | 18.9° |
| C1 | N3 | C20 | HN3 | 120.0° | 180.0° |
| N3 | C1 | C4 | C12 | 3.0° | 0.0° |
| N3 | C1 | C4 | C3 | 179.9° | 180.0° |
| C1 | N3 | C20 | C21 | 158.3° | 162.7° |
| C1 | N3 | C20 | H201 | 81.7° | 40.0° |
| C1 | N3 | C20 | H202 | 39.0° | 76.4° |
| C20 | N3 | C1 | C4 | 178.5° | 160.0° |
| N3 | C20 | C21 | H201 | 120.0° | 120.4° |
| N3 | C20 | C21 | H202 | 119.3° | 119.1° |
| N3 | C20 | H201 | H202 | 119.3° | 115.5° |
| N3 | C20 | C21 | N6 | 55.1° | 60.9° |
| N3 | C20 | C21 | H211 | 175.1° | 180.0° |
| N3 | C20 | C21 | H212 | 64.7° | 59.5° |
| HN3 | N3 | C1 | C4 | 58.5° | 20.0° |
| HN3 | N3 | C20 | C21 | 38.3° | 17.2° |
| HN3 | N3 | C20 | H201 | 158.3° | 140.0° |
| HN3 | N3 | C20 | H202 | 81.0° | 103.6° |
| C12 | C4 | C3 | C1 | 177.1° | 180.0° |
| C12 | C4 | C3 | C5 | 1.7° | 0.1° |
| C4 | C12 | C7 | C8 | 178.7° | 179.4° |
| C4 | C12 | C7 | C11 | 176.9° | 179.7° |
| C4 | C12 | C7 | H7 | 1.3° | 0.9° |
| C4 | C12 | C11 | C10 | 179.1° | 179.1° |
| C12 | C4 | C3 | N2 | 177.8° | 180.0° |
| C4 | C12 | C11 | H11 | 0.9° | 1.0° |
| C4 | C3 | C5 | C6 | 92.9° | 90.0° |
| C4 | C3 | C5 | N2 | 179.5° | 179.9° |
| C4 | C3 | C5 | H51 | 27.1° | 32.1° |
| C4 | C3 | C5 | H52 | 147.4° | 148.0° |
| C3 | C4 | C12 | C7 | 80.5° | 90.0° |
| C4 | C3 | N2 | C2 | 2.5° | 0.0° |
| C3 | C4 | C12 | C11 | 96.5° | 90.4° |
| C1 | C4 | C3 | C5 | 178.8° | 179.9° |
| C1 | C4 | C12 | C7 | 102.5° | 90.0° |
| C1 | C4 | C3 | N2 | 0.7° | 0.0° |
| C1 | C4 | C12 | C11 | 80.4° | 89.7° |
| C6 | C5 | C3 | H51 | 120.0° | 122.0° |
| C6 | C5 | C3 | H52 | 119.6° | 122.0° |
| C6 | C5 | H51 | H52 | 119.6° | 117.3° |
| C5 | C6 | H61 | H62 | 120.0° | 121.5° |
| C5 | C6 | H61 | H63 | 120.0° | 121.9° |
| C5 | C6 | H62 | H63 | 120.0° | 121.8° |
| C6 | C5 | C3 | N2 | 86.6° | 89.9° |
| C3 | C5 | H51 | H52 | 119.6° | 118.9° |
| C3 | C5 | C6 | H61 | 28.0° | 60.1° |
| C3 | C5 | C6 | H62 | 148.0° | 179.9° |
| C3 | C5 | C6 | H63 | 92.0° | 60.0° |
| C5 | C3 | N2 | C2 | 177.0° | 179.9° |
| H51 | C5 | C6 | H61 | 148.0° | 177.3° |
| H51 | C5 | C6 | H62 | 92.0° | 57.3° |
| H51 | C5 | C6 | H63 | 28.0° | 62.6° |
| H51 | C5 | C3 | N2 | 153.4° | 148.1° |
| H52 | C5 | C6 | H61 | 91.6° | 62.5° |
| H52 | C5 | C6 | H62 | 28.4° | 57.5° |
| H52 | C5 | C6 | H63 | 148.4° | 177.5° |
| H52 | C5 | C3 | N2 | 33.1° | 32.1° |
| H61 | C6 | H62 | H63 | 120.0° | 116.4° |
| C8 | C7 | C12 | H7 | 180.0° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 2.1° | 1.2° |
| C8 | C7 | C12 | C11 | 1.9° | 0.3° |
| C7 | C8 | C9 | O2 | 179.6° | 179.2° |
| C12 | C7 | C8 | C9 | 0.1° | 0.6° |
| C12 | C7 | C8 | H8 | 179.9° | 179.7° |
| C7 | C12 | C11 | C10 | 1.9° | 0.5° |
| C7 | C12 | C11 | H11 | 178.1° | 179.3° |
| H7 | C7 | C8 | C9 | 179.9° | 179.7° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H7 | C7 | C12 | C11 | 178.2° | 179.5° |
| C8 | C9 | C10 | N5 | 179.7° | 176.9° |
| C8 | C9 | C10 | O2 | 177.5° | 177.8° |
| C8 | C9 | C10 | C11 | 2.1° | 0.9° |
| C8 | C9 | O2 | C14 | 151.9° | 158.8° |
| H8 | C8 | C9 | C10 | 177.9° | 179.1° |
| H8 | C8 | C9 | O2 | 0.4° | 1.1° |
| N5 | C10 | C9 | C11 | 178.2° | 177.9° |
| C10 | N5 | C15 | O3 | 176.4° | 172.4° |
| C10 | N5 | C15 | C14 | 7.0° | 12.3° |
| C10 | N5 | C15 | C16 | 176.0° | 177.1° |
| C10 | N5 | C16 | C17 | 79.3° | 81.0° |
| N5 | C10 | C11 | C12 | 178.3° | 177.7° |
| N5 | C10 | C11 | H11 | 1.7° | 2.1° |
| C10 | N5 | C16 | H161 | 40.7° | 40.0° |
| C10 | N5 | C16 | H162 | 162.4° | 156.1° |
| N5 | C10 | C9 | O2 | 2.2° | 0.9° |
| C9 | C10 | N5 | C15 | 9.0° | 5.8° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| C9 | C10 | N5 | C16 | 174.9° | 171.3° |
| C10 | C9 | O2 | C14 | 30.6° | 23.3° |
| C11 | C10 | N5 | C15 | 169.1° | 176.4° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C10 | N5 | C16 | 7.0° | 6.5° |
| C11 | C10 | C9 | O2 | 179.6° | 178.8° |
| C14 | C13 | H131 | H132 | 120.0° | 121.3° |
| C14 | C13 | H131 | H133 | 120.0° | 121.3° |
| C14 | C13 | H132 | H133 | 120.0° | 121.3° |
| C13 | C14 | C15 | O3 | 33.0° | 88.4° |
| C13 | C14 | C15 | C22 | 123.5° | 118.4° |
| C13 | C14 | C15 | O2 | 118.0° | 123.1° |
| C13 | C14 | C15 | N5 | 150.2° | 87.1° |
| C13 | C14 | C22 | O2 | 118.7° | 117.0° |
| C13 | C14 | C22 | H221 | 37.9° | 49.1° |
| C13 | C14 | C22 | H222 | 82.0° | 70.9° |
| C13 | C14 | C22 | H223 | 157.9° | 169.1° |
| C13 | C14 | O2 | C9 | 163.6° | 81.9° |
| H131 | C13 | H132 | H133 | 120.0° | 117.4° |
| H131 | C13 | C14 | C15 | 15.0° | 22.7° |
| H131 | C13 | C14 | C22 | 104.8° | 141.4° |
| H131 | C13 | C14 | O2 | 135.4° | 104.0° |
| H132 | C13 | C14 | C15 | 105.0° | 142.7° |
| H132 | C13 | C14 | C22 | 135.1° | 98.7° |
| H132 | C13 | C14 | O2 | 15.4° | 16.0° |
| H133 | C13 | C14 | C15 | 135.0° | 97.3° |
| H133 | C13 | C14 | C22 | 15.1° | 21.4° |
| H133 | C13 | C14 | O2 | 104.6° | 136.0° |
| O3 | C15 | C14 | N5 | 176.8° | 175.5° |
| O3 | C15 | C14 | C22 | 90.4° | 30.0° |
| O3 | C15 | N5 | C16 | 7.6° | 4.7° |
| O3 | C15 | C14 | O2 | 151.0° | 148.6° |
| C15 | C14 | C22 | O2 | 120.0° | 124.5° |
| C15 | C14 | C22 | H221 | 83.4° | 69.4° |
| C15 | C14 | C22 | H222 | 156.7° | 170.6° |
| C15 | C14 | C22 | H223 | 36.6° | 50.6° |
| C14 | C15 | N5 | C16 | 169.0° | 170.6° |
| C15 | C14 | O2 | C9 | 43.9° | 40.9° |
| C15 | N5 | C16 | C17 | 104.7° | 101.9° |
| N5 | C15 | C14 | C22 | 86.4° | 154.5° |
| C15 | N5 | C16 | H161 | 135.3° | 137.1° |
| C15 | N5 | C16 | H162 | 13.6° | 21.0° |
| N5 | C15 | C14 | O2 | 32.2° | 35.9° |
| C18 | C17 | C16 | H171 | 120.0° | 121.3° |
| C18 | C17 | C16 | H172 | 121.0° | 122.7° |
| C18 | C17 | H171 | H172 | 121.1° | 117.5° |
| C18 | C17 | C16 | N5 | 175.0° | 179.2° |
| C18 | C17 | C16 | H161 | 55.0° | 60.0° |
| C18 | C17 | C16 | H162 | 66.7° | 59.8° |
| C17 | C18 | O1 | H181 | 120.0° | 121.1° |
| C17 | C18 | O1 | H182 | 119.2° | 120.7° |
| C17 | C18 | H181 | H182 | 119.3° | 122.6° |
| C17 | C18 | O1 | C19 | 163.4° | 178.9° |
| C16 | C17 | H171 | H172 | 121.1° | 118.9° |
| C17 | C16 | N5 | H161 | 120.0° | 121.0° |
| C17 | C16 | N5 | H162 | 118.3° | 122.8° |
| C17 | C16 | H161 | H162 | 118.4° | 121.6° |
| C16 | C17 | C18 | O1 | 167.7° | 179.3° |
| C16 | C17 | C18 | H181 | 72.3° | 60.0° |
| C16 | C17 | C18 | H182 | 48.5° | 61.5° |
| H171 | C17 | C16 | N5 | 65.0° | 57.9° |
| H171 | C17 | C16 | H161 | 175.0° | 61.3° |
| H171 | C17 | C16 | H162 | 53.3° | 178.9° |
| H171 | C17 | C18 | O1 | 47.7° | 59.2° |
| H171 | C17 | C18 | H181 | 167.7° | 178.5° |
| H171 | C17 | C18 | H182 | 71.5° | 60.0° |
| H172 | C17 | C16 | N5 | 54.0° | 58.1° |
| H172 | C17 | C16 | H161 | 66.0° | 177.3° |
| H172 | C17 | C16 | H162 | 172.3° | 62.8° |
| H172 | C17 | C18 | O1 | 71.2° | 56.0° |
| H172 | C17 | C18 | H181 | 48.7° | 63.3° |
| H172 | C17 | C18 | H182 | 169.5° | 175.2° |
| C21 | C20 | H201 | H202 | 119.3° | 121.3° |
| C20 | C21 | N6 | H211 | 120.0° | 120.9° |
| C20 | C21 | N6 | H212 | 119.8° | 122.7° |
| C20 | C21 | H211 | H212 | 119.8° | 122.2° |
| C20 | C21 | N6 | S1 | 102.8° | 151.0° |
| C20 | C21 | N6 | HN6 | 17.2° | 54.5° |
| H201 | C20 | C21 | N6 | 175.2° | 59.5° |
| H201 | C20 | C21 | H211 | 64.8° | 59.6° |
| H201 | C20 | C21 | H212 | 55.3° | 180.0° |
| H202 | C20 | C21 | N6 | 64.2° | 180.0° |
| H202 | C20 | C21 | H211 | 55.8° | 60.9° |
| H202 | C20 | C21 | H212 | 176.0° | 59.6° |
| N6 | C21 | H211 | H212 | 119.8° | 115.7° |
| C21 | N6 | S1 | O5 | 30.9° | 53.6° |
| C21 | N6 | S1 | O4 | 149.9° | 172.9° |
| C21 | N6 | S1 | C30 | 90.6° | 60.0° |
| C21 | N6 | S1 | HN6 | 120.0° | 154.8° |
| H211 | C21 | N6 | S1 | 137.2° | 30.0° |
| H211 | C21 | N6 | HN6 | 102.8° | 175.4° |
| H212 | C21 | N6 | S1 | 17.0° | 86.4° |
| H212 | C21 | N6 | HN6 | 137.1° | 68.2° |
| C14 | C22 | H221 | H222 | 120.0° | 121.3° |
| C14 | C22 | H221 | H223 | 120.0° | 121.3° |
| C14 | C22 | H222 | H223 | 120.0° | 121.3° |
| C22 | C14 | O2 | C9 | 73.8° | 161.5° |
| H221 | C22 | H222 | H223 | 120.0° | 117.4° |
| H221 | C22 | C14 | O2 | 156.7° | 166.1° |
| H222 | C22 | C14 | O2 | 36.7° | 46.1° |
| H223 | C22 | C14 | O2 | 83.3° | 73.9° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C24 | C25 | C26 | C32 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C24 | C25 | C26 | C29 | 179.6° | 180.0° |
| C25 | C24 | C23 | C28 | 0.4° | 0.0° |
| C24 | C25 | C29 | C30 | 179.0° | 180.0° |
| C24 | C25 | C29 | H29 | 1.0° | 0.0° |
| C25 | C24 | C23 | H23 | 179.6° | 179.9° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C24 | C23 | C28 | C27 | 0.6° | 0.0° |
| C24 | C23 | C28 | H23 | 180.0° | 180.0° |
| C24 | C23 | C28 | H28 | 179.4° | 180.0° |
| C23 | C24 | C25 | C29 | 179.6° | 180.0° |
| H24 | C24 | C25 | C26 | 180.0° | 180.0° |
| H24 | C24 | C23 | C28 | 179.5° | 180.0° |
| H24 | C24 | C25 | C29 | 0.5° | 0.0° |
| H24 | C24 | C23 | H23 | 0.5° | 0.0° |
| C32 | C26 | C27 | C25 | 179.7° | 180.0° |
| C32 | C26 | C27 | C28 | 179.8° | 180.0° |
| C26 | C32 | C31 | C30 | 1.3° | 0.0° |
| C32 | C26 | C25 | C29 | 0.4° | 0.0° |
| C26 | C32 | C31 | H32 | 180.0° | 180.0° |
| C26 | C32 | C31 | H31 | 178.7° | 179.9° |
| C32 | C26 | C27 | H27 | 0.2° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C23 | 0.3° | 0.0° |
| C26 | C27 | C28 | H28 | 179.7° | 180.0° |
| C27 | C26 | C25 | C29 | 179.8° | 180.0° |
| C27 | C26 | C32 | C31 | 179.8° | 180.0° |
| C27 | C26 | C32 | H32 | 0.2° | 0.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C26 | C25 | C29 | C30 | 0.6° | 0.0° |
| C26 | C25 | C29 | H29 | 179.4° | 180.0° |
| C25 | C26 | C32 | C31 | 0.0° | 0.0° |
| C25 | C26 | C32 | H32 | 180.0° | 179.9° |
| C25 | C26 | C27 | H27 | 179.9° | 179.9° |
| C27 | C28 | C23 | H28 | 180.0° | 180.0° |
| C27 | C28 | C23 | H23 | 179.4° | 180.0° |
| C23 | C28 | C27 | H27 | 179.6° | 179.9° |
| H28 | C28 | C27 | H27 | 0.4° | 0.1° |
| H28 | C28 | C23 | H23 | 0.6° | 0.1° |
| O5 | S1 | O4 | C30 | 112.8° | 123.4° |
| O5 | S1 | O4 | N6 | 122.8° | 127.3° |
| O5 | S1 | C30 | N6 | 127.2° | 114.0° |
| O5 | S1 | C30 | C31 | 115.4° | 156.0° |
| O5 | S1 | C30 | C29 | 61.2° | 24.1° |
| O5 | S1 | N6 | HN6 | 89.1° | 151.6° |
| O4 | S1 | C30 | N6 | 116.5° | 115.3° |
| O4 | S1 | C30 | C31 | 1.0° | 25.3° |
| O4 | S1 | C30 | C29 | 177.5° | 154.8° |
| O4 | S1 | N6 | HN6 | 29.9° | 18.1° |
| S1 | C30 | C31 | C29 | 176.5° | 179.9° |
| S1 | C30 | C29 | C25 | 178.4° | 180.0° |
| S1 | C30 | C29 | H29 | 1.6° | 0.1° |
| S1 | C30 | C31 | C32 | 178.9° | 180.0° |
| S1 | C30 | C31 | H31 | 1.1° | 0.0° |
| C30 | S1 | N6 | HN6 | 149.4° | 94.9° |
| N6 | S1 | C30 | C31 | 117.5° | 90.0° |
| N6 | S1 | C30 | C29 | 66.0° | 89.9° |
| C31 | C30 | C29 | C25 | 1.9° | 0.0° |
| C31 | C30 | C29 | H29 | 178.1° | 180.0° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | H32 | 178.7° | 180.0° |
| C30 | C29 | C25 | H29 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 2.3° | 0.0° |
| C29 | C30 | C31 | H31 | 177.7° | 179.9° |
| H31 | C31 | C32 | H32 | 1.3° | 0.1° |
| C3 | N2 | C2 | N4 | 178.7° | 180.0° |
| N2 | C2 | N4 | HN41 | 94.6° | 12.7° |
| N2 | C2 | N4 | HN42 | 25.4° | 161.1° |
| C2 | N4 | HN41 | HN42 | 120.0° | 173.6° |
| N5 | C16 | H161 | H162 | 118.4° | 115.9° |
| O1 | C18 | H181 | H182 | 119.3° | 117.8° |
| C18 | O1 | C19 | H191 | 46.3° | 107.6° |
| C18 | O1 | C19 | H192 | 166.3° | 131.5° |
| C18 | O1 | C19 | H193 | 73.7° | 11.9° |
| H181 | C18 | O1 | C19 | 43.4° | 60.0° |
| H182 | C18 | O1 | C19 | 77.4° | 58.2° |
| O1 | C19 | H191 | H192 | 120.0° | 120.5° |
| O1 | C19 | H191 | H193 | 120.0° | 119.3° |
| O1 | C19 | H192 | H193 | 120.0° | 119.3° |
| H191 | C19 | H192 | H193 | 120.0° | 120.2° |
