OIS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C40 | doub | 1.29Å | 1.34Å | |
| N6 | O7 | sing | 1.42Å | 1.39Å | |
| N1 | C2 | sing | 1.46Å | 1.49Å | |
| N1 | C1 | sing | 1.35Å | 1.38Å | |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| N2 | C5 | sing | 1.46Å | 1.47Å | |
| N2 | C8 | sing | 1.46Å | 1.46Å | |
| N2 | S1 | sing | 1.66Å | 1.78Å | |
| N3 | C24 | sing | 1.32Å | 1.47Å | Aromatic |
| N3 | C28 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | C11 | sing | 1.51Å | 1.50Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| N4 | C6 | sing | 1.47Å | 1.47Å | |
| N4 | C19 | sing | 1.47Å | 1.49Å | |
| N4 | C20 | sing | 1.34Å | 1.36Å | |
| C5 | C3 | sing | 1.53Å | 1.55Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C31 | sing | 1.54Å | 1.53Å | |
| C6 | H4 | sing | 1.09Å | 1.12Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| O1 | C3 | sing | 1.43Å | 1.41Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| O4 | C1 | doub | 1.21Å | 1.24Å | |
| C1 | C19 | sing | 1.51Å | 1.57Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C17 | sing | 1.53Å | 1.53Å | |
| C7 | C18 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| S1 | C38 | sing | 1.76Å | 1.77Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C19 | C21 | sing | 1.53Å | 1.57Å | |
| C19 | H19 | sing | 1.09Å | 1.11Å | |
| C20 | N5 | sing | 1.34Å | 1.35Å | |
| C20 | O5 | doub | 1.22Å | 1.23Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | C23 | sing | 1.53Å | 1.54Å | |
| C21 | H21 | sing | 1.09Å | 1.12Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.11Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C23 | H233 | sing | 1.09Å | 1.11Å | |
| N5 | C31 | sing | 1.47Å | 1.47Å | |
| N5 | C10 | sing | 1.47Å | 1.48Å | |
| C31 | H5 | sing | 1.09Å | 1.11Å | |
| C31 | H31 | sing | 1.09Å | 1.12Å | |
| C32 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C32 | C38 | doub | 1.38Å | 1.42Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | doub | 1.40Å | 1.42Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | C36 | sing | 1.40Å | 1.42Å | Aromatic |
| C35 | C40 | sing | 1.48Å | 1.46Å | |
| C36 | C37 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.10Å | |
| C37 | C38 | sing | 1.38Å | 1.41Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.10Å | |
| C40 | H402 | sing | 1.08Å | 1.10Å | |
| C10 | C24 | sing | 1.51Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C24 | C9 | doub | 1.36Å | 1.34Å | Aromatic |
| C9 | S2 | sing | 1.79Å | 1.75Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C28 | S2 | sing | 1.74Å | 1.78Å | Aromatic |
| C28 | C25 | sing | 1.51Å | 1.53Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C25 | H253 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C40 | N6 | O7 | 119.1° | 120.0° |
| N6 | C40 | C35 | 123.8° | 120.0° |
| N6 | C40 | H402 | 113.5° | 120.0° |
| N6 | O7 | HO7 | 119.1° | 106.8° |
| C2 | N1 | C1 | 120.0° | 120.0° |
| C2 | N1 | H1 | 123.7° | 120.0° |
| N1 | C2 | C4 | 106.8° | 109.5° |
| N1 | C2 | C3 | 112.7° | 109.5° |
| N1 | C2 | H2 | 110.7° | 109.5° |
| C1 | N1 | H1 | 116.3° | 120.0° |
| N1 | C1 | O4 | 124.8° | 120.0° |
| N1 | C1 | C19 | 115.4° | 120.0° |
| C4 | C2 | C3 | 113.7° | 109.5° |
| C4 | C2 | H2 | 109.7° | 109.5° |
| C2 | C4 | C11 | 113.4° | 109.4° |
| C2 | C4 | H41 | 110.7° | 109.4° |
| C2 | C4 | H42 | 110.7° | 109.5° |
| C3 | C2 | H2 | 103.3° | 109.5° |
| C2 | C3 | C5 | 113.5° | 109.5° |
| C2 | C3 | O1 | 109.9° | 109.5° |
| C2 | C3 | H3 | 105.9° | 109.5° |
| C5 | N2 | C8 | 114.4° | 120.0° |
| C5 | N2 | S1 | 116.6° | 120.0° |
| N2 | C5 | C3 | 108.8° | 109.4° |
| N2 | C5 | H51 | 112.4° | 109.5° |
| N2 | C5 | H52 | 112.4° | 109.5° |
| C8 | N2 | S1 | 113.8° | 120.0° |
| N2 | C8 | C7 | 114.8° | 109.4° |
| N2 | C8 | H81 | 110.3° | 109.5° |
| N2 | C8 | H82 | 110.3° | 109.5° |
| N2 | S1 | O2 | 103.5° | 105.8° |
| N2 | S1 | O3 | 106.1° | 105.8° |
| N2 | S1 | C38 | 115.9° | 107.4° |
| C24 | N3 | C28 | 112.1° | 121.4° |
| N3 | C24 | C10 | 123.8° | 120.8° |
| N3 | C24 | C9 | 112.1° | 118.4° |
| N3 | C28 | S2 | 112.7° | 102.2° |
| N3 | C28 | C25 | 124.5° | 128.9° |
| C11 | C4 | H41 | 110.8° | 109.5° |
| C11 | C4 | H42 | 110.8° | 109.5° |
| C4 | C11 | C12 | 119.7° | 120.0° |
| C4 | C11 | C16 | 121.5° | 120.0° |
| H41 | C4 | H42 | 99.6° | 109.5° |
| C6 | N4 | C19 | 122.5° | 125.4° |
| C6 | N4 | C20 | 112.0° | 109.2° |
| N4 | C6 | C31 | 103.3° | 103.9° |
| N4 | C6 | H4 | 114.6° | 110.5° |
| N4 | C6 | H6 | 114.6° | 110.6° |
| C19 | N4 | C20 | 125.4° | 125.4° |
| N4 | C19 | C1 | 109.5° | 109.5° |
| N4 | C19 | C21 | 109.8° | 109.5° |
| N4 | C19 | H19 | 109.9° | 109.5° |
| N4 | C20 | N5 | 108.8° | 113.9° |
| N4 | C20 | O5 | 126.7° | 123.0° |
| C3 | C5 | H51 | 112.5° | 109.5° |
| C3 | C5 | H52 | 112.5° | 109.5° |
| C5 | C3 | O1 | 107.6° | 109.5° |
| C5 | C3 | H3 | 108.1° | 109.5° |
| H51 | C5 | H52 | 98.0° | 109.5° |
| C31 | C6 | H4 | 114.6° | 110.5° |
| C31 | C6 | H6 | 114.6° | 110.6° |
| C6 | C31 | N5 | 103.5° | 103.9° |
| C6 | C31 | H5 | 114.5° | 110.6° |
| C6 | C31 | H31 | 114.4° | 110.6° |
| H4 | C6 | H6 | 95.9° | 110.6° |
| C3 | O1 | HO1 | 109.8° | 106.9° |
| O1 | C3 | H3 | 111.9° | 109.5° |
| O2 | S1 | O3 | 116.4° | 125.4° |
| O2 | S1 | C38 | 106.6° | 105.7° |
| O3 | S1 | C38 | 108.7° | 105.8° |
| O4 | C1 | C19 | 119.8° | 120.0° |
| C1 | C19 | C21 | 111.4° | 109.5° |
| C1 | C19 | H19 | 108.2° | 109.4° |
| C8 | C7 | C17 | 110.5° | 109.5° |
| C8 | C7 | C18 | 110.5° | 109.5° |
| C8 | C7 | H7 | 108.1° | 109.5° |
| C7 | C8 | H81 | 110.2° | 109.4° |
| C7 | C8 | H82 | 110.2° | 109.5° |
| C17 | C7 | C18 | 109.5° | 109.5° |
| C17 | C7 | H7 | 109.0° | 109.4° |
| C7 | C17 | H171 | 110.5° | 109.4° |
| C7 | C17 | H172 | 111.8° | 109.4° |
| C7 | C17 | H173 | 111.9° | 109.5° |
| C18 | C7 | H7 | 109.1° | 109.5° |
| C7 | C18 | H181 | 110.5° | 109.4° |
| C7 | C18 | H182 | 111.8° | 109.5° |
| C7 | C18 | H183 | 111.9° | 109.5° |
| H81 | C8 | H82 | 100.0° | 109.5° |
| S1 | C38 | C32 | 119.9° | 119.8° |
| S1 | C38 | C37 | 119.9° | 119.9° |
| C12 | C11 | C16 | 118.8° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C11 | C16 | C15 | 120.7° | 120.0° |
| C11 | C16 | H16 | 119.9° | 120.0° |
| C13 | C12 | H12 | 119.5° | 120.0° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 119.4° | 120.0° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C15 | C14 | H14 | 120.6° | 119.9° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | H16 | 119.4° | 120.0° |
| H171 | C17 | H172 | 111.8° | 109.5° |
| H171 | C17 | H173 | 111.8° | 109.5° |
| H172 | C17 | H173 | 98.6° | 109.5° |
| H181 | C18 | H182 | 111.8° | 109.5° |
| H181 | C18 | H183 | 111.8° | 109.5° |
| H182 | C18 | H183 | 98.6° | 109.5° |
| C21 | C19 | H19 | 107.8° | 109.5° |
| C19 | C21 | C22 | 112.8° | 109.5° |
| C19 | C21 | C23 | 111.1° | 109.5° |
| C19 | C21 | H21 | 105.7° | 109.5° |
| N5 | C20 | O5 | 124.4° | 123.1° |
| C20 | N5 | C31 | 112.4° | 109.2° |
| C20 | N5 | C10 | 124.2° | 125.4° |
| C22 | C21 | C23 | 108.4° | 109.5° |
| C22 | C21 | H21 | 108.5° | 109.5° |
| C21 | C22 | H221 | 112.8° | 109.5° |
| C21 | C22 | H222 | 111.0° | 109.5° |
| C21 | C22 | H223 | 111.0° | 109.4° |
| C23 | C21 | H21 | 110.2° | 109.4° |
| C21 | C23 | H231 | 111.1° | 109.5° |
| C21 | C23 | H232 | 111.6° | 109.5° |
| C21 | C23 | H233 | 111.6° | 109.5° |
| H221 | C22 | H222 | 110.9° | 109.5° |
| H221 | C22 | H223 | 111.0° | 109.4° |
| H222 | C22 | H223 | 99.4° | 109.5° |
| H231 | C23 | H232 | 111.6° | 109.5° |
| H231 | C23 | H233 | 111.6° | 109.4° |
| H232 | C23 | H233 | 98.8° | 109.5° |
| C31 | N5 | C10 | 123.4° | 125.4° |
| N5 | C31 | H5 | 114.5° | 110.5° |
| N5 | C31 | H31 | 114.5° | 110.6° |
| N5 | C10 | C24 | 114.6° | 109.5° |
| N5 | C10 | H101 | 110.3° | 109.5° |
| N5 | C10 | H102 | 110.3° | 109.4° |
| H5 | C31 | H31 | 96.0° | 110.6° |
| C34 | C32 | C38 | 120.1° | 120.2° |
| C34 | C32 | H32 | 119.8° | 119.9° |
| C32 | C34 | C35 | 119.8° | 119.8° |
| C32 | C34 | H34 | 119.9° | 120.1° |
| C38 | C32 | H32 | 120.1° | 119.9° |
| C32 | C38 | C37 | 120.3° | 120.3° |
| C35 | C34 | H34 | 120.3° | 120.1° |
| C34 | C35 | C36 | 119.8° | 119.7° |
| C34 | C35 | C40 | 121.6° | 120.1° |
| C36 | C35 | C40 | 118.6° | 120.1° |
| C35 | C36 | C37 | 120.3° | 119.9° |
| C35 | C36 | H36 | 120.1° | 120.1° |
| C35 | C40 | H402 | 122.7° | 120.0° |
| C37 | C36 | H36 | 119.6° | 120.0° |
| C36 | C37 | C38 | 119.8° | 120.1° |
| C36 | C37 | H37 | 120.2° | 120.0° |
| C38 | C37 | H37 | 120.0° | 119.9° |
| C24 | C10 | H101 | 110.4° | 109.5° |
| C24 | C10 | H102 | 110.4° | 109.5° |
| C10 | C24 | C9 | 124.1° | 120.8° |
| H101 | C10 | H102 | 99.9° | 109.5° |
| C24 | C9 | S2 | 113.8° | 100.6° |
| C24 | C9 | H9 | 111.7° | 129.7° |
| S2 | C9 | H9 | 134.5° | 129.8° |
| C9 | S2 | C28 | 89.3° | 97.4° |
| S2 | C28 | C25 | 122.7° | 128.9° |
| C28 | C25 | H251 | 124.5° | 109.5° |
| C28 | C25 | H252 | 106.9° | 109.5° |
| C28 | C25 | H253 | 106.9° | 109.5° |
| H251 | C25 | H252 | 106.9° | 109.4° |
| H251 | C25 | H253 | 106.9° | 109.5° |
| H252 | C25 | H253 | 102.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C40 | C35 | C34 | 7.8° | 180.0° |
| N6 | C40 | C35 | C36 | 172.5° | 0.1° |
| N6 | C40 | C35 | H402 | 180.0° | 179.9° |
| C40 | N6 | O7 | HO7 | 180.0° | 180.0° |
| O7 | N6 | C40 | C35 | 180.0° | 180.0° |
| O7 | N6 | C40 | H402 | 0.0° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C4 | C3 | 124.9° | 120.0° |
| N1 | C2 | C4 | H2 | 120.0° | 120.0° |
| N1 | C2 | C3 | H2 | 119.5° | 120.0° |
| N1 | C2 | C4 | C11 | 53.6° | 65.0° |
| N1 | C2 | C4 | H41 | 71.7° | 55.0° |
| N1 | C2 | C4 | H42 | 178.9° | 175.0° |
| N1 | C2 | C3 | C5 | 176.1° | 175.0° |
| N1 | C2 | C3 | O1 | 63.3° | 65.0° |
| C2 | N1 | C1 | O4 | 0.5° | 5.5° |
| C2 | N1 | C1 | C19 | 178.5° | 174.4° |
| N1 | C2 | C3 | H3 | 57.7° | 55.0° |
| C1 | N1 | C2 | C4 | 128.0° | 85.0° |
| C1 | N1 | C2 | C3 | 106.4° | 155.0° |
| C1 | N1 | C2 | H2 | 8.7° | 35.0° |
| N1 | C1 | C19 | N4 | 80.8° | 162.6° |
| N1 | C1 | O4 | C19 | 179.0° | 180.0° |
| N1 | C1 | C19 | C21 | 157.5° | 77.4° |
| N1 | C1 | C19 | H19 | 39.0° | 42.6° |
| H1 | N1 | C2 | C4 | 52.0° | 95.0° |
| H1 | N1 | C2 | C3 | 73.5° | 25.0° |
| H1 | N1 | C2 | H2 | 171.4° | 145.0° |
| H1 | N1 | C1 | O4 | 179.4° | 174.4° |
| H1 | N1 | C1 | C19 | 1.6° | 5.6° |
| C4 | C2 | C3 | H2 | 118.8° | 120.0° |
| C2 | C4 | C11 | H41 | 125.2° | 120.0° |
| C2 | C4 | C11 | H42 | 125.2° | 120.0° |
| C2 | C4 | H41 | H42 | 116.6° | 120.0° |
| C4 | C2 | C3 | C5 | 62.2° | 65.0° |
| C4 | C2 | C3 | O1 | 58.3° | 55.0° |
| C4 | C2 | C3 | H3 | 179.3° | 175.0° |
| C2 | C4 | C11 | C12 | 120.0° | 90.0° |
| C2 | C4 | C11 | C16 | 59.2° | 90.3° |
| C2 | C3 | C5 | N2 | 73.3° | 175.6° |
| C3 | C2 | C4 | C11 | 178.5° | 175.0° |
| C3 | C2 | C4 | H41 | 53.2° | 65.0° |
| C3 | C2 | C4 | H42 | 56.2° | 55.0° |
| C2 | C3 | C5 | O1 | 121.8° | 120.0° |
| C2 | C3 | C5 | H3 | 117.1° | 120.0° |
| C2 | C3 | C5 | H51 | 161.5° | 64.4° |
| C2 | C3 | C5 | H52 | 52.0° | 55.7° |
| C2 | C3 | O1 | H3 | 117.3° | 120.0° |
| C2 | C3 | O1 | HO1 | 180.0° | 60.0° |
| H2 | C2 | C4 | C11 | 66.4° | 55.0° |
| H2 | C2 | C4 | H41 | 168.3° | 175.0° |
| H2 | C2 | C4 | H42 | 58.8° | 64.9° |
| H2 | C2 | C3 | C5 | 56.6° | 55.0° |
| H2 | C2 | C3 | O1 | 177.1° | 175.0° |
| H2 | C2 | C3 | H3 | 61.9° | 65.0° |
| C5 | N2 | C8 | S1 | 137.5° | 180.0° |
| N2 | C5 | C3 | H51 | 125.2° | 120.0° |
| N2 | C5 | C3 | H52 | 125.2° | 120.0° |
| N2 | C5 | H51 | H52 | 118.4° | 120.0° |
| N2 | C5 | C3 | O1 | 164.9° | 64.4° |
| C5 | N2 | S1 | O2 | 164.2° | 157.4° |
| C5 | N2 | S1 | O3 | 41.2° | 22.6° |
| N2 | C5 | C3 | H3 | 43.9° | 55.6° |
| C5 | N2 | C8 | C7 | 89.1° | 68.7° |
| C5 | N2 | C8 | H81 | 145.7° | 171.3° |
| C5 | N2 | C8 | H82 | 36.2° | 51.3° |
| C5 | N2 | S1 | C38 | 79.5° | 90.1° |
| C8 | N2 | C5 | C3 | 100.0° | 86.1° |
| C8 | N2 | C5 | H51 | 25.2° | 33.9° |
| C8 | N2 | C5 | H52 | 134.8° | 153.9° |
| C8 | N2 | S1 | O2 | 59.3° | 22.6° |
| C8 | N2 | S1 | O3 | 177.7° | 157.4° |
| N2 | C8 | C7 | H81 | 125.3° | 120.0° |
| N2 | C8 | C7 | H82 | 125.3° | 120.0° |
| N2 | C8 | C7 | C17 | 179.4° | 175.2° |
| N2 | C8 | C7 | C18 | 59.2° | 64.8° |
| N2 | C8 | C7 | H7 | 60.1° | 55.2° |
| N2 | C8 | H81 | H82 | 116.2° | 120.0° |
| C8 | N2 | S1 | C38 | 57.0° | 90.0° |
| S1 | N2 | C5 | C3 | 123.8° | 93.9° |
| S1 | N2 | C5 | H51 | 111.0° | 146.1° |
| S1 | N2 | C5 | H52 | 1.5° | 26.0° |
| N2 | S1 | O2 | O3 | 115.9° | 123.1° |
| N2 | S1 | O2 | C38 | 122.7° | 113.7° |
| N2 | S1 | O3 | C38 | 125.2° | 113.7° |
| S1 | N2 | C8 | C7 | 133.5° | 111.3° |
| S1 | N2 | C8 | H81 | 8.2° | 8.7° |
| S1 | N2 | C8 | H82 | 101.3° | 128.8° |
| N2 | S1 | C38 | C32 | 83.2° | 90.0° |
| N2 | S1 | C38 | C37 | 98.0° | 90.3° |
| N3 | C24 | C10 | N5 | 64.4° | 85.3° |
| N3 | C24 | C10 | C9 | 179.7° | 179.8° |
| N3 | C24 | C10 | H101 | 60.9° | 154.7° |
| N3 | C24 | C10 | H102 | 170.4° | 34.7° |
| N3 | C24 | C9 | S2 | 0.1° | 0.3° |
| N3 | C24 | C9 | H9 | 179.9° | 179.7° |
| C24 | N3 | C28 | S2 | 0.0° | 0.4° |
| C24 | N3 | C28 | C25 | 179.9° | 179.8° |
| C28 | N3 | C24 | C10 | 179.8° | 179.7° |
| C28 | N3 | C24 | C9 | 0.0° | 0.5° |
| N3 | C28 | S2 | C9 | 0.1° | 0.2° |
| N3 | C28 | S2 | C25 | 179.9° | 179.8° |
| N3 | C28 | C25 | H251 | 180.0° | 179.7° |
| N3 | C28 | C25 | H252 | 54.7° | 59.7° |
| N3 | C28 | C25 | H253 | 54.7° | 60.3° |
| C11 | C4 | H41 | H42 | 116.7° | 120.0° |
| C4 | C11 | C12 | C16 | 179.3° | 179.8° |
| C4 | C11 | C12 | C13 | 179.4° | 180.0° |
| C4 | C11 | C12 | H12 | 0.6° | 0.0° |
| C4 | C11 | C16 | C15 | 179.3° | 179.8° |
| C4 | C11 | C16 | H16 | 0.6° | 0.2° |
| H41 | C4 | C11 | C12 | 5.2° | 30.0° |
| H41 | C4 | C11 | C16 | 175.5° | 149.8° |
| H42 | C4 | C11 | C12 | 114.7° | 150.0° |
| H42 | C4 | C11 | C16 | 66.0° | 29.7° |
| C6 | N4 | C19 | C20 | 179.9° | 179.6° |
| N4 | C6 | C31 | H4 | 125.3° | 118.6° |
| N4 | C6 | C31 | H6 | 125.3° | 118.6° |
| N4 | C6 | H4 | H6 | 120.4° | 122.8° |
| C6 | N4 | C19 | C1 | 69.6° | 114.5° |
| C6 | N4 | C19 | C21 | 53.1° | 125.4° |
| C6 | N4 | C19 | H19 | 171.6° | 5.4° |
| C6 | N4 | C20 | N5 | 0.1° | 0.5° |
| C6 | N4 | C20 | O5 | 179.9° | 180.0° |
| N4 | C6 | C31 | N5 | 0.2° | 0.1° |
| N4 | C6 | C31 | H5 | 125.5° | 118.6° |
| N4 | C6 | C31 | H31 | 125.1° | 118.6° |
| C19 | N4 | C6 | C31 | 179.9° | 180.0° |
| C19 | N4 | C6 | H4 | 54.8° | 61.4° |
| C19 | N4 | C6 | H6 | 54.6° | 61.4° |
| N4 | C19 | C1 | O4 | 98.3° | 17.4° |
| N4 | C19 | C1 | C21 | 121.7° | 120.0° |
| N4 | C19 | C1 | H19 | 119.8° | 120.0° |
| N4 | C19 | C21 | H19 | 119.8° | 120.0° |
| C19 | N4 | C20 | N5 | 179.9° | 179.8° |
| C19 | N4 | C20 | O5 | 0.0° | 0.3° |
| N4 | C19 | C21 | C22 | 179.9° | 179.7° |
| N4 | C19 | C21 | C23 | 58.0° | 59.6° |
| N4 | C19 | C21 | H21 | 61.6° | 60.3° |
| C20 | N4 | C6 | C31 | 0.2° | 0.3° |
| C20 | N4 | C6 | H4 | 125.1° | 118.9° |
| C20 | N4 | C6 | H6 | 125.5° | 118.3° |
| C20 | N4 | C19 | C1 | 110.4° | 65.1° |
| C20 | N4 | C19 | C21 | 126.9° | 54.9° |
| C20 | N4 | C19 | H19 | 8.4° | 174.9° |
| N4 | C20 | N5 | O5 | 180.0° | 179.5° |
| N4 | C20 | N5 | C31 | 0.0° | 0.5° |
| N4 | C20 | N5 | C10 | 179.9° | 179.8° |
| C3 | C5 | H51 | H52 | 118.4° | 120.0° |
| C5 | C3 | O1 | H3 | 118.7° | 120.0° |
| C5 | C3 | O1 | HO1 | 56.0° | 60.0° |
| H51 | C5 | C3 | O1 | 39.7° | 55.6° |
| H51 | C5 | C3 | H3 | 81.4° | 175.6° |
| H52 | C5 | C3 | O1 | 69.9° | 175.6° |
| H52 | C5 | C3 | H3 | 169.1° | 64.3° |
| C31 | C6 | H4 | H6 | 120.4° | 122.8° |
| C6 | C31 | N5 | C20 | 0.1° | 0.2° |
| C6 | C31 | N5 | H5 | 125.2° | 118.6° |
| C6 | C31 | N5 | H31 | 125.2° | 118.7° |
| C6 | C31 | N5 | C10 | 180.0° | 180.0° |
| C6 | C31 | H5 | H31 | 120.3° | 122.8° |
| H4 | C6 | C31 | N5 | 125.1° | 118.6° |
| H4 | C6 | C31 | H5 | 0.2° | 122.8° |
| H4 | C6 | C31 | H31 | 109.7° | 0.0° |
| H6 | C6 | C31 | N5 | 125.5° | 118.6° |
| H6 | C6 | C31 | H5 | 109.3° | 0.0° |
| H6 | C6 | C31 | H31 | 0.2° | 122.8° |
| HO1 | O1 | C3 | H3 | 62.7° | 180.0° |
| O2 | S1 | O3 | C38 | 120.3° | 123.1° |
| O2 | S1 | C38 | C32 | 31.3° | 157.4° |
| O2 | S1 | C38 | C37 | 147.4° | 22.3° |
| O3 | S1 | C38 | C32 | 157.5° | 22.6° |
| O3 | S1 | C38 | C37 | 21.2° | 157.1° |
| O4 | C1 | C19 | C21 | 23.5° | 102.7° |
| O4 | C1 | C19 | H19 | 141.9° | 137.3° |
| C1 | C19 | C21 | H19 | 118.7° | 120.0° |
| C1 | C19 | C21 | C22 | 58.4° | 60.3° |
| C1 | C19 | C21 | C23 | 179.6° | 179.7° |
| C1 | C19 | C21 | H21 | 60.0° | 59.7° |
| C8 | C7 | C17 | C18 | 121.9° | 120.0° |
| C8 | C7 | C17 | H7 | 118.7° | 120.0° |
| C8 | C7 | C18 | H7 | 118.8° | 120.0° |
| C7 | C8 | H81 | H82 | 116.0° | 120.0° |
| C8 | C7 | C17 | H171 | 180.0° | 179.9° |
| C8 | C7 | C17 | H172 | 54.8° | 60.0° |
| C8 | C7 | C17 | H173 | 54.8° | 60.0° |
| C8 | C7 | C18 | H181 | 180.0° | 60.0° |
| C8 | C7 | C18 | H182 | 54.7° | 59.9° |
| C8 | C7 | C18 | H183 | 54.8° | 180.0° |
| C17 | C7 | C18 | H7 | 119.3° | 120.0° |
| C17 | C7 | C8 | H81 | 55.3° | 64.8° |
| C17 | C7 | C8 | H82 | 54.1° | 55.2° |
| C7 | C17 | H171 | H172 | 125.3° | 119.9° |
| C7 | C17 | H171 | H173 | 125.3° | 120.0° |
| C7 | C17 | H172 | H173 | 117.8° | 120.0° |
| C17 | C7 | C18 | H181 | 58.0° | 60.0° |
| C17 | C7 | C18 | H182 | 176.7° | 180.0° |
| C17 | C7 | C18 | H183 | 67.2° | 60.0° |
| C18 | C7 | C8 | H81 | 66.1° | 55.2° |
| C18 | C7 | C8 | H82 | 175.5° | 175.2° |
| C18 | C7 | C17 | H171 | 58.0° | 60.0° |
| C18 | C7 | C17 | H172 | 67.2° | 180.0° |
| C18 | C7 | C17 | H173 | 176.7° | 60.0° |
| C7 | C18 | H181 | H182 | 125.3° | 120.0° |
| C7 | C18 | H181 | H183 | 125.3° | 120.0° |
| C7 | C18 | H182 | H183 | 117.8° | 120.0° |
| H7 | C7 | C8 | H81 | 174.6° | 175.2° |
| H7 | C7 | C8 | H82 | 65.2° | 64.8° |
| H7 | C7 | C17 | H171 | 61.3° | 60.0° |
| H7 | C7 | C17 | H172 | 173.5° | 60.0° |
| H7 | C7 | C17 | H173 | 64.0° | 180.0° |
| H7 | C7 | C18 | H181 | 61.3° | 180.0° |
| H7 | C7 | C18 | H182 | 64.0° | 60.1° |
| H7 | C7 | C18 | H183 | 173.5° | 60.0° |
| S1 | C38 | C32 | C34 | 178.7° | 180.0° |
| S1 | C38 | C32 | C37 | 178.8° | 179.7° |
| S1 | C38 | C32 | H32 | 1.3° | 0.0° |
| S1 | C38 | C37 | C36 | 178.7° | 179.8° |
| S1 | C38 | C37 | H37 | 1.2° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.5° |
| C12 | C11 | C16 | H16 | 179.9° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.2° |
| C16 | C11 | C12 | H12 | 179.9° | 179.8° |
| C11 | C16 | C15 | C14 | 0.0° | 0.4° |
| C11 | C16 | C15 | H16 | 180.0° | 179.6° |
| C11 | C16 | C15 | H15 | 180.0° | 179.8° |
| C12 | C13 | C14 | H13 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.2° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| H13 | C13 | C14 | C15 | 180.0° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| H14 | C14 | C15 | C16 | 179.9° | 179.8° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.1° | 0.2° |
| H171 | C17 | H172 | H173 | 117.7° | 120.0° |
| H181 | C18 | H182 | H183 | 117.7° | 120.0° |
| C19 | C21 | C22 | C23 | 123.5° | 120.0° |
| C19 | C21 | C22 | H21 | 116.7° | 120.0° |
| C19 | C21 | C23 | H21 | 116.9° | 120.0° |
| C19 | C21 | C22 | H221 | 180.0° | 55.9° |
| C19 | C21 | C22 | H222 | 54.8° | 175.9° |
| C19 | C21 | C22 | H223 | 54.8° | 64.1° |
| C19 | C21 | C23 | H231 | 180.0° | 174.9° |
| C19 | C21 | C23 | H232 | 54.8° | 54.9° |
| C19 | C21 | C23 | H233 | 54.7° | 65.1° |
| H19 | C19 | C21 | C22 | 60.3° | 59.7° |
| H19 | C19 | C21 | C23 | 61.8° | 60.3° |
| H19 | C19 | C21 | H21 | 178.6° | 179.7° |
| C20 | N5 | C31 | C10 | 179.9° | 179.8° |
| C20 | N5 | C31 | H5 | 125.4° | 118.4° |
| C20 | N5 | C31 | H31 | 125.1° | 118.9° |
| C20 | N5 | C10 | C24 | 145.2° | 89.7° |
| C20 | N5 | C10 | H101 | 89.5° | 30.3° |
| C20 | N5 | C10 | H102 | 19.9° | 150.3° |
| O5 | C20 | N5 | C31 | 179.9° | 180.0° |
| O5 | C20 | N5 | C10 | 0.1° | 0.2° |
| C22 | C21 | C23 | H21 | 118.6° | 120.0° |
| C21 | C22 | H221 | H222 | 125.3° | 120.0° |
| C21 | C22 | H221 | H223 | 125.3° | 119.9° |
| C21 | C22 | H222 | H223 | 116.9° | 120.0° |
| C22 | C21 | C23 | H231 | 55.5° | 54.9° |
| C22 | C21 | C23 | H232 | 69.8° | 65.2° |
| C22 | C21 | C23 | H233 | 179.3° | 174.9° |
| C23 | C21 | C22 | H221 | 56.5° | 64.2° |
| C23 | C21 | C22 | H222 | 178.3° | 55.8° |
| C23 | C21 | C22 | H223 | 68.8° | 175.9° |
| C21 | C23 | H231 | H232 | 125.3° | 120.0° |
| C21 | C23 | H231 | H233 | 125.2° | 120.0° |
| C21 | C23 | H232 | H233 | 117.5° | 120.0° |
| H21 | C21 | C22 | H221 | 63.3° | 175.9° |
| H21 | C21 | C22 | H222 | 61.9° | 64.1° |
| H21 | C21 | C22 | H223 | 171.5° | 55.9° |
| H21 | C21 | C23 | H231 | 63.1° | 65.1° |
| H21 | C21 | C23 | H232 | 171.6° | 174.8° |
| H21 | C21 | C23 | H233 | 62.1° | 54.9° |
| H221 | C22 | H222 | H223 | 116.8° | 120.0° |
| H231 | C23 | H232 | H233 | 117.5° | 120.0° |
| N5 | C31 | H5 | H31 | 120.4° | 122.7° |
| C31 | N5 | C10 | C24 | 35.0° | 90.0° |
| C31 | N5 | C10 | H101 | 90.3° | 149.9° |
| C31 | N5 | C10 | H102 | 160.3° | 29.9° |
| C10 | N5 | C31 | H5 | 54.7° | 61.4° |
| C10 | N5 | C31 | H31 | 54.8° | 61.3° |
| N5 | C10 | C24 | H101 | 125.2° | 120.0° |
| N5 | C10 | C24 | H102 | 125.3° | 119.9° |
| N5 | C10 | H101 | H102 | 116.1° | 120.0° |
| N5 | C10 | C24 | C9 | 115.9° | 95.0° |
| C34 | C32 | C38 | H32 | 180.0° | 180.0° |
| C32 | C34 | C35 | H34 | 180.0° | 179.9° |
| C32 | C34 | C35 | C36 | 0.0° | 0.0° |
| C32 | C34 | C35 | C40 | 179.7° | 180.0° |
| C34 | C32 | C38 | C37 | 0.0° | 0.3° |
| C38 | C32 | C34 | C35 | 0.0° | 0.0° |
| C38 | C32 | C34 | H34 | 180.0° | 180.0° |
| C32 | C38 | C37 | C36 | 0.0° | 0.5° |
| C32 | C38 | C37 | H37 | 180.0° | 180.0° |
| H32 | C32 | C34 | C35 | 180.0° | 180.0° |
| H32 | C32 | C34 | H34 | 0.0° | 0.1° |
| H32 | C32 | C38 | C37 | 180.0° | 179.8° |
| C34 | C35 | C36 | C40 | 179.7° | 179.9° |
| C34 | C35 | C36 | C37 | 0.0° | 0.3° |
| C34 | C35 | C36 | H36 | 179.9° | 179.9° |
| C34 | C35 | C40 | H402 | 172.2° | 0.0° |
| H34 | C34 | C35 | C36 | 180.0° | 180.0° |
| H34 | C34 | C35 | C40 | 0.3° | 0.1° |
| C35 | C36 | C37 | H36 | 180.0° | 179.8° |
| C35 | C36 | C37 | C38 | 0.0° | 0.5° |
| C35 | C36 | C37 | H37 | 180.0° | 180.0° |
| C36 | C35 | C40 | H402 | 7.5° | 180.0° |
| C40 | C35 | C36 | C37 | 179.7° | 179.8° |
| C40 | C35 | C36 | H36 | 0.3° | 0.0° |
| C36 | C37 | C38 | H37 | 180.0° | 179.5° |
| H36 | C36 | C37 | C38 | 180.0° | 179.7° |
| H36 | C36 | C37 | H37 | 0.0° | 0.2° |
| C24 | C10 | H101 | H102 | 116.2° | 120.0° |
| C10 | C24 | C9 | S2 | 179.9° | 180.0° |
| C10 | C24 | C9 | H9 | 0.1° | 0.1° |
| H101 | C10 | C24 | C9 | 118.9° | 25.0° |
| H102 | C10 | C24 | C9 | 9.4° | 145.1° |
| C24 | C9 | S2 | H9 | 180.0° | 179.9° |
| C24 | C9 | S2 | C28 | 0.1° | 0.0° |
| C9 | S2 | C28 | C25 | 179.8° | 180.0° |
| H9 | C9 | S2 | C28 | 179.9° | 179.9° |
| S2 | C28 | C25 | H251 | 0.1° | 0.0° |
| S2 | C28 | C25 | H252 | 125.4° | 120.0° |
| S2 | C28 | C25 | H253 | 125.2° | 120.0° |
| C28 | C25 | H251 | H252 | 125.3° | 120.0° |
| C28 | C25 | H251 | H253 | 125.3° | 120.0° |
| C28 | C25 | H252 | H253 | 112.3° | 120.0° |
| H251 | C25 | H252 | H253 | 112.3° | 120.0° |
