LIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.41Å | 1.44Å | Aromatic |
| C | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C | H | sing | 1.09Å | 1.08Å | |
| C1 | N | sing | 1.40Å | 1.50Å | |
| C1 | C2 | doub | 1.41Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C6 | sing | 1.45Å | 1.50Å | |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| N | C8 | sing | 1.47Å | 1.52Å | |
| N | C11 | sing | 1.47Å | 1.52Å | |
| C6 | N1 | sing | 1.44Å | 1.33Å | |
| C6 | O | doub | 1.24Å | 1.23Å | |
| N1 | S | sing | 1.72Å | 1.67Å | |
| N1 | HN1 | sing | 1.03Å | 1.00Å | |
| S | O1 | doub | 1.45Å | 1.58Å | |
| S | C7 | sing | 1.77Å | 1.74Å | |
| S | O2 | doub | 1.45Å | 1.58Å | |
| C7 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | N2 | sing | 1.47Å | 1.58Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| N2 | C12 | sing | 1.46Å | 1.50Å | |
| N2 | C10 | sing | 1.47Å | 1.58Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | C32 | sing | 1.50Å | 1.55Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C14 | N3 | sing | 1.42Å | 1.53Å | |
| C14 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | N4 | sing | 1.41Å | 1.45Å | |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| N3 | O3 | sing | 1.25Å | 1.23Å | |
| N3 | O4 | doub | 1.25Å | 1.22Å | |
| N4 | C18 | sing | 1.43Å | 1.47Å | |
| N4 | HN4 | sing | 1.00Å | 1.00Å | |
| C18 | C27 | sing | 1.53Å | 1.54Å | |
| C18 | C20 | sing | 1.54Å | 1.54Å | |
| C18 | C19 | sing | 1.54Å | 1.54Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C19 | H193 | sing | 1.10Å | 1.10Å | |
| C20 | S1 | sing | 1.82Å | 1.84Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| S1 | C21 | sing | 1.76Å | 1.75Å | |
| C21 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C23 | C24 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C24 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| C25 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.10Å | 1.10Å | |
| C28 | C33 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | H28 | sing | 1.09Å | 1.08Å | |
| C29 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.09Å | 1.08Å | |
| C30 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | H30 | sing | 1.09Å | 1.08Å | |
| C31 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.09Å | 1.08Å | |
| C32 | C33 | sing | 1.39Å | 1.43Å | Aromatic |
| C33 | C39 | sing | 1.45Å | 1.56Å | Aromatic |
| C34 | C35 | doub | 1.40Å | 1.40Å | Aromatic |
| C34 | C39 | sing | 1.39Å | 1.41Å | Aromatic |
| C34 | H34 | sing | 1.09Å | 1.08Å | |
| C35 | C36 | sing | 1.39Å | 1.40Å | Aromatic |
| C35 | H35 | sing | 1.09Å | 1.08Å | |
| C36 | C37 | doub | 1.40Å | 1.39Å | Aromatic |
| C36 | H36 | sing | 1.09Å | 1.08Å | |
| C37 | C38 | sing | 1.40Å | 1.40Å | Aromatic |
| C37 | H37 | sing | 1.09Å | 1.08Å | |
| C38 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
| C38 | H38 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 121.3° | 121.0° |
| C1 | C | H | 119.4° | 119.6° |
| C | C1 | N | 121.5° | 121.0° |
| C | C1 | C2 | 117.9° | 118.0° |
| C5 | C | H | 119.4° | 119.4° |
| C | C5 | C4 | 120.1° | 120.0° |
| C | C5 | H5 | 120.0° | 119.4° |
| N | C1 | C2 | 120.6° | 121.0° |
| C1 | N | C8 | 120.0° | 119.7° |
| C1 | N | C11 | 120.8° | 118.1° |
| C1 | C2 | C3 | 121.1° | 121.0° |
| C1 | C2 | H2 | 119.5° | 119.6° |
| C3 | C2 | H2 | 119.5° | 119.4° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H3 | 119.6° | 119.3° |
| C4 | C3 | H3 | 119.6° | 120.7° |
| C3 | C4 | C5 | 118.9° | 120.0° |
| C3 | C4 | C6 | 122.9° | 120.0° |
| C5 | C4 | C6 | 118.2° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.6° |
| C4 | C6 | N1 | 118.4° | 116.8° |
| C4 | C6 | O | 123.4° | 121.9° |
| C8 | N | C11 | 119.2° | 115.6° |
| N | C8 | C9 | 117.3° | 110.6° |
| N | C8 | H81 | 107.0° | 110.1° |
| N | C8 | H82 | 105.2° | 109.5° |
| N | C11 | C10 | 115.6° | 110.5° |
| N | C11 | H111 | 107.5° | 109.5° |
| N | C11 | H112 | 106.1° | 110.2° |
| N1 | C6 | O | 118.2° | 121.3° |
| C6 | N1 | S | 124.6° | 125.6° |
| C6 | N1 | HN1 | 117.7° | 117.2° |
| S | N1 | HN1 | 117.7° | 117.2° |
| N1 | S | O1 | 103.8° | 109.2° |
| N1 | S | C7 | 104.7° | 101.1° |
| N1 | S | O2 | 110.5° | 109.2° |
| O1 | S | C7 | 111.4° | 106.8° |
| O1 | S | O2 | 112.4° | 120.6° |
| C7 | S | O2 | 113.3° | 108.2° |
| S | C7 | C13 | 117.3° | 119.3° |
| S | C7 | C17 | 120.7° | 119.2° |
| C13 | C7 | C17 | 122.0° | 121.5° |
| C7 | C13 | C14 | 120.5° | 119.3° |
| C7 | C13 | H13 | 119.7° | 120.5° |
| C7 | C17 | C16 | 118.8° | 119.2° |
| C7 | C17 | H17 | 120.6° | 121.4° |
| C9 | C8 | H81 | 106.9° | 108.7° |
| C9 | C8 | H82 | 105.1° | 110.4° |
| C8 | C9 | N2 | 119.0° | 111.1° |
| C8 | C9 | H91 | 106.4° | 108.4° |
| C8 | C9 | H92 | 104.2° | 109.7° |
| H81 | C8 | H82 | 115.8° | 107.5° |
| N2 | C9 | H91 | 106.4° | 109.8° |
| N2 | C9 | H92 | 104.2° | 110.5° |
| C9 | N2 | C12 | 110.9° | 110.6° |
| C9 | N2 | C10 | 116.0° | 109.9° |
| H91 | C9 | H92 | 117.3° | 107.3° |
| C12 | N2 | C10 | 108.4° | 110.6° |
| N2 | C12 | C32 | 112.2° | 112.0° |
| N2 | C12 | H121 | 108.6° | 108.0° |
| N2 | C12 | H122 | 107.9° | 107.8° |
| N2 | C10 | C11 | 117.7° | 111.0° |
| N2 | C10 | H101 | 106.8° | 110.5° |
| N2 | C10 | H102 | 104.9° | 109.8° |
| C11 | C10 | H101 | 106.8° | 109.7° |
| C11 | C10 | H102 | 104.9° | 108.4° |
| C10 | C11 | H111 | 107.5° | 110.4° |
| C10 | C11 | H112 | 106.1° | 108.6° |
| H101 | C10 | H102 | 116.2° | 107.3° |
| H111 | C11 | H112 | 114.4° | 107.5° |
| C32 | C12 | H121 | 108.6° | 110.7° |
| C32 | C12 | H122 | 108.0° | 111.0° |
| C12 | C32 | C31 | 117.9° | 118.2° |
| C12 | C32 | C33 | 122.9° | 121.3° |
| H121 | C12 | H122 | 111.6° | 107.2° |
| C14 | C13 | H13 | 119.8° | 120.2° |
| C13 | C14 | N3 | 116.6° | 118.8° |
| C13 | C14 | C15 | 118.3° | 120.0° |
| N3 | C14 | C15 | 125.1° | 121.1° |
| C14 | N3 | O3 | 122.2° | 118.8° |
| C14 | N3 | O4 | 121.6° | 118.9° |
| C14 | C15 | N4 | 118.7° | 121.1° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| N4 | C15 | C16 | 121.4° | 118.9° |
| C15 | N4 | C18 | 133.9° | 122.8° |
| C15 | N4 | HN4 | 102.1° | 116.8° |
| C15 | C16 | C17 | 120.5° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.7° |
| C17 | C16 | H16 | 119.8° | 119.3° |
| C16 | C17 | H17 | 120.6° | 119.4° |
| O3 | N3 | O4 | 116.2° | 122.3° |
| C18 | N4 | HN4 | 102.0° | 120.4° |
| N4 | C18 | C27 | 104.8° | 108.9° |
| N4 | C18 | C20 | 108.1° | 109.5° |
| N4 | C18 | C19 | 107.6° | 107.9° |
| C27 | C18 | C20 | 112.0° | 112.8° |
| C27 | C18 | C19 | 112.2° | 108.8° |
| C18 | C27 | H271 | 109.5° | 112.2° |
| C18 | C27 | H272 | 109.5° | 111.1° |
| C18 | C27 | H273 | 109.4° | 111.0° |
| C20 | C18 | C19 | 111.7° | 108.9° |
| C18 | C20 | S1 | 117.9° | 115.2° |
| C18 | C20 | H201 | 106.8° | 110.0° |
| C18 | C20 | H202 | 104.8° | 110.2° |
| C18 | C19 | H191 | 109.5° | 111.2° |
| C18 | C19 | H192 | 109.5° | 111.3° |
| C18 | C19 | H193 | 109.5° | 111.3° |
| H191 | C19 | H192 | 109.5° | 107.9° |
| H191 | C19 | H193 | 109.4° | 107.8° |
| H192 | C19 | H193 | 109.5° | 107.1° |
| S1 | C20 | H201 | 106.7° | 107.1° |
| S1 | C20 | H202 | 104.8° | 106.7° |
| C20 | S1 | C21 | 121.4° | 99.6° |
| H201 | C20 | H202 | 116.3° | 107.3° |
| S1 | C21 | C22 | 118.3° | 120.6° |
| S1 | C21 | C26 | 120.6° | 120.6° |
| C22 | C21 | C26 | 121.1° | 118.8° |
| C21 | C22 | C23 | 119.2° | 120.6° |
| C21 | C22 | H22 | 120.4° | 120.4° |
| C21 | C26 | C25 | 119.2° | 120.6° |
| C21 | C26 | H26 | 120.4° | 120.4° |
| C23 | C22 | H22 | 120.4° | 119.0° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C23 | C24 | H24 | 120.1° | 119.9° |
| C25 | C24 | H24 | 120.1° | 120.1° |
| C24 | C25 | C26 | 120.2° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C26 | C25 | H25 | 119.9° | 120.0° |
| C25 | C26 | H26 | 120.4° | 119.0° |
| H271 | C27 | H272 | 109.5° | 108.1° |
| H271 | C27 | H273 | 109.5° | 106.4° |
| H272 | C27 | H273 | 109.5° | 107.8° |
| C33 | C28 | C29 | 120.6° | 120.0° |
| C33 | C28 | H28 | 119.7° | 121.0° |
| C28 | C33 | C32 | 119.0° | 119.8° |
| C28 | C33 | C39 | 117.0° | 118.9° |
| C29 | C28 | H28 | 119.7° | 119.1° |
| C28 | C29 | C30 | 120.3° | 120.0° |
| C28 | C29 | H29 | 119.8° | 120.0° |
| C30 | C29 | H29 | 119.9° | 120.0° |
| C29 | C30 | C31 | 120.1° | 120.0° |
| C29 | C30 | H30 | 119.9° | 120.0° |
| C31 | C30 | H30 | 119.9° | 120.0° |
| C30 | C31 | C32 | 120.7° | 119.7° |
| C30 | C31 | H31 | 119.7° | 119.5° |
| C32 | C31 | H31 | 119.7° | 120.8° |
| C31 | C32 | C33 | 119.2° | 120.4° |
| C32 | C33 | C39 | 124.0° | 121.3° |
| C33 | C39 | C34 | 123.1° | 119.9° |
| C33 | C39 | C38 | 117.7° | 119.9° |
| C35 | C34 | C39 | 120.1° | 119.9° |
| C35 | C34 | H34 | 120.0° | 119.2° |
| C34 | C35 | C36 | 120.2° | 120.0° |
| C34 | C35 | H35 | 119.9° | 120.0° |
| C39 | C34 | H34 | 119.9° | 120.9° |
| C34 | C39 | C38 | 119.2° | 120.2° |
| C36 | C35 | H35 | 119.9° | 120.0° |
| C35 | C36 | C37 | 119.9° | 120.0° |
| C35 | C36 | H36 | 120.1° | 120.0° |
| C37 | C36 | H36 | 120.1° | 120.0° |
| C36 | C37 | C38 | 119.9° | 120.0° |
| C36 | C37 | H37 | 120.0° | 120.0° |
| C38 | C37 | H37 | 120.0° | 120.0° |
| C37 | C38 | C39 | 120.7° | 119.9° |
| C37 | C38 | H38 | 119.6° | 119.1° |
| C39 | C38 | H38 | 119.7° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | H | 180.0° | 179.9° |
| C | C1 | N | C2 | 178.9° | 180.0° |
| C | C1 | C2 | C3 | 0.6° | 0.0° |
| C | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C | C5 | C4 | 0.3° | 0.0° |
| C1 | C | C5 | H5 | 179.7° | 180.0° |
| C | C1 | N | C8 | 151.9° | 150.0° |
| C | C1 | N | C11 | 27.2° | 59.7° |
| C5 | C | C1 | N | 178.3° | 180.0° |
| C5 | C | C1 | C2 | 0.6° | 0.0° |
| C | C5 | C4 | C3 | 0.0° | 0.0° |
| C | C5 | C4 | H5 | 180.0° | 180.0° |
| C | C5 | C4 | C6 | 180.0° | 179.9° |
| H | C | C1 | N | 1.7° | 0.1° |
| H | C | C1 | C2 | 179.4° | 179.9° |
| H | C | C5 | C4 | 179.7° | 179.9° |
| H | C | C5 | H5 | 0.3° | 0.1° |
| N | C1 | C2 | C3 | 178.3° | 180.0° |
| N | C1 | C2 | H2 | 1.7° | 0.0° |
| C1 | N | C8 | C11 | 179.1° | 150.9° |
| C1 | N | C8 | C9 | 148.5° | 159.4° |
| C1 | N | C8 | H81 | 91.5° | 39.2° |
| C1 | N | C8 | H82 | 32.2° | 78.7° |
| C1 | N | C11 | C10 | 142.7° | 158.8° |
| C1 | N | C11 | H111 | 22.7° | 79.3° |
| C1 | N | C11 | H112 | 100.1° | 38.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | N | C8 | 27.0° | 30.0° |
| C2 | C1 | N | C11 | 153.9° | 120.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | C6 | 180.0° | 179.9° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C5 | C6 | 180.0° | 179.9° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C6 | N1 | 0.1° | 153.0° |
| C3 | C4 | C6 | O | 179.9° | 27.2° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | C6 | 0.0° | 0.0° |
| C5 | C4 | C6 | N1 | 179.9° | 27.0° |
| C5 | C4 | C6 | O | 0.1° | 152.7° |
| C6 | C4 | C5 | H5 | 0.0° | 0.1° |
| C4 | C6 | N1 | O | 180.0° | 179.8° |
| C4 | C6 | N1 | S | 179.9° | 180.0° |
| C4 | C6 | N1 | HN1 | 0.1° | 0.0° |
| N | C8 | C9 | H81 | 120.0° | 121.0° |
| N | C8 | C9 | H82 | 116.4° | 121.3° |
| N | C8 | H81 | H82 | 116.8° | 119.2° |
| N | C8 | C9 | N2 | 24.3° | 53.8° |
| N | C8 | C9 | H91 | 144.3° | 174.5° |
| N | C8 | C9 | H92 | 91.1° | 68.6° |
| C8 | N | C11 | C10 | 38.2° | 49.7° |
| C8 | N | C11 | H111 | 158.2° | 72.1° |
| C8 | N | C11 | H112 | 79.0° | 169.8° |
| C11 | N | C8 | C9 | 32.4° | 49.6° |
| C11 | N | C8 | H81 | 87.6° | 169.8° |
| C11 | N | C8 | H82 | 148.8° | 72.2° |
| N | C11 | C10 | N2 | 36.0° | 53.9° |
| N | C11 | C10 | H111 | 120.0° | 121.3° |
| N | C11 | C10 | H112 | 117.2° | 121.1° |
| N | C11 | C10 | H101 | 84.0° | 68.6° |
| N | C11 | C10 | H102 | 152.1° | 174.5° |
| N | C11 | H111 | H112 | 117.5° | 119.7° |
| C6 | N1 | S | HN1 | 180.0° | 180.0° |
| C6 | N1 | S | O1 | 169.7° | 164.7° |
| C6 | N1 | S | C7 | 73.3° | 83.0° |
| C6 | N1 | S | O2 | 49.0° | 30.9° |
| O | C6 | N1 | S | 0.1° | 0.2° |
| O | C6 | N1 | HN1 | 179.9° | 179.8° |
| N1 | S | O1 | C7 | 112.2° | 108.6° |
| N1 | S | O1 | O2 | 119.4° | 127.6° |
| N1 | S | C7 | O2 | 120.5° | 114.6° |
| N1 | S | C7 | C13 | 75.3° | 90.0° |
| N1 | S | C7 | C17 | 104.6° | 90.0° |
| HN1 | N1 | S | O1 | 10.2° | 15.3° |
| HN1 | N1 | S | C7 | 106.7° | 97.0° |
| HN1 | N1 | S | O2 | 131.0° | 149.1° |
| O1 | S | C7 | O2 | 128.0° | 131.2° |
| O1 | S | C7 | C13 | 36.3° | 155.8° |
| O1 | S | C7 | C17 | 143.8° | 24.2° |
| S | C7 | C13 | C17 | 179.9° | 180.0° |
| S | C7 | C13 | C14 | 179.9° | 180.0° |
| S | C7 | C13 | H13 | 0.1° | 0.1° |
| S | C7 | C17 | C16 | 179.9° | 180.0° |
| S | C7 | C17 | H17 | 0.1° | 0.0° |
| O2 | S | C7 | C13 | 164.3° | 24.6° |
| O2 | S | C7 | C17 | 15.9° | 155.4° |
| C7 | C13 | C14 | H13 | 180.0° | 179.9° |
| C7 | C13 | C14 | N3 | 179.9° | 180.0° |
| C7 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C7 | C17 | C16 | 0.1° | 0.0° |
| C13 | C7 | C17 | H17 | 179.9° | 180.0° |
| C17 | C7 | C13 | C14 | 0.0° | 0.0° |
| C17 | C7 | C13 | H13 | 180.0° | 180.0° |
| C7 | C17 | C16 | C15 | 0.1° | 0.1° |
| C7 | C17 | C16 | H17 | 180.0° | 180.0° |
| C7 | C17 | C16 | H16 | 179.8° | 180.0° |
| C9 | C8 | H81 | H82 | 116.8° | 119.5° |
| C8 | C9 | N2 | H91 | 120.0° | 119.9° |
| C8 | C9 | N2 | H92 | 115.4° | 121.9° |
| C8 | C9 | H91 | H92 | 116.0° | 118.4° |
| C8 | C9 | N2 | C12 | 101.6° | 177.7° |
| C8 | C9 | N2 | C10 | 22.5° | 60.0° |
| H81 | C8 | C9 | N2 | 95.7° | 174.8° |
| H81 | C8 | C9 | H91 | 24.3° | 64.5° |
| H81 | C8 | C9 | H92 | 148.8° | 52.4° |
| H82 | C8 | C9 | N2 | 140.6° | 67.5° |
| H82 | C8 | C9 | H91 | 99.3° | 53.2° |
| H82 | C8 | C9 | H92 | 25.2° | 170.1° |
| N2 | C9 | H91 | H92 | 116.1° | 120.1° |
| C9 | N2 | C12 | C10 | 128.4° | 121.9° |
| C9 | N2 | C10 | C11 | 28.4° | 60.1° |
| C9 | N2 | C10 | H101 | 91.6° | 61.9° |
| C9 | N2 | C10 | H102 | 144.5° | 179.9° |
| C9 | N2 | C12 | C32 | 30.8° | 59.9° |
| C9 | N2 | C12 | H121 | 150.8° | 178.0° |
| C9 | N2 | C12 | H122 | 88.0° | 62.5° |
| H91 | C9 | N2 | C12 | 18.4° | 57.8° |
| H91 | C9 | N2 | C10 | 142.5° | 179.9° |
| H92 | C9 | N2 | C12 | 143.0° | 60.4° |
| H92 | C9 | N2 | C10 | 92.9° | 61.9° |
| C12 | N2 | C10 | C11 | 97.0° | 177.6° |
| C12 | N2 | C10 | H101 | 143.0° | 60.4° |
| C12 | N2 | C10 | H102 | 19.1° | 57.8° |
| N2 | C12 | C32 | H121 | 120.0° | 120.5° |
| N2 | C12 | C32 | H122 | 118.8° | 120.5° |
| N2 | C12 | H121 | H122 | 118.9° | 115.9° |
| N2 | C12 | C32 | C31 | 76.3° | 45.0° |
| N2 | C12 | C32 | C33 | 104.3° | 134.9° |
| N2 | C10 | C11 | H101 | 120.0° | 122.4° |
| N2 | C10 | C11 | H102 | 116.1° | 120.6° |
| N2 | C10 | H101 | H102 | 116.6° | 119.6° |
| N2 | C10 | C11 | H111 | 156.0° | 67.4° |
| N2 | C10 | C11 | H112 | 81.2° | 174.9° |
| C10 | N2 | C12 | C32 | 97.6° | 178.2° |
| C10 | N2 | C12 | H121 | 22.5° | 56.1° |
| C10 | N2 | C12 | H122 | 143.6° | 59.5° |
| C11 | C10 | H101 | H102 | 116.6° | 117.6° |
| C10 | C11 | H111 | H112 | 117.5° | 118.4° |
| H101 | C10 | C11 | H111 | 36.1° | 170.2° |
| H101 | C10 | C11 | H112 | 158.8° | 52.5° |
| H102 | C10 | C11 | H111 | 87.9° | 53.2° |
| H102 | C10 | C11 | H112 | 34.9° | 64.4° |
| C32 | C12 | H121 | H122 | 118.9° | 121.2° |
| C12 | C32 | C33 | C28 | 179.4° | 180.0° |
| C12 | C32 | C31 | C30 | 179.7° | 179.9° |
| C12 | C32 | C31 | C33 | 179.5° | 179.9° |
| C12 | C32 | C31 | H31 | 0.3° | 0.0° |
| C12 | C32 | C33 | C39 | 0.5° | 0.1° |
| H121 | C12 | C32 | C31 | 43.7° | 75.5° |
| H121 | C12 | C32 | C33 | 135.8° | 104.6° |
| H122 | C12 | C32 | C31 | 164.9° | 165.6° |
| H122 | C12 | C32 | C33 | 14.6° | 14.4° |
| C13 | C14 | N3 | C15 | 179.9° | 180.0° |
| C13 | C14 | C15 | N4 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | N3 | O3 | 0.2° | 0.0° |
| C13 | C14 | N3 | O4 | 179.7° | 180.0° |
| H13 | C13 | C14 | N3 | 0.1° | 0.1° |
| H13 | C13 | C14 | C15 | 180.0° | 180.0° |
| N3 | C14 | C15 | N4 | 0.3° | 0.0° |
| N3 | C14 | C15 | C16 | 179.9° | 180.0° |
| C14 | N3 | O3 | O4 | 180.0° | 179.9° |
| C14 | C15 | N4 | C16 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | N3 | O3 | 179.8° | 180.0° |
| C15 | C14 | N3 | O4 | 0.2° | 0.1° |
| C14 | C15 | N4 | C18 | 179.3° | 119.9° |
| C14 | C15 | N4 | HN4 | 59.3° | 60.0° |
| N4 | C15 | C16 | C17 | 179.7° | 180.0° |
| N4 | C15 | C16 | H16 | 0.3° | 0.0° |
| C15 | N4 | C18 | HN4 | 120.0° | 179.9° |
| C15 | N4 | C18 | C27 | 178.8° | 92.1° |
| C15 | N4 | C18 | C20 | 59.2° | 31.6° |
| C15 | N4 | C18 | C19 | 61.6° | 150.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C15 | N4 | C18 | 0.6° | 60.1° |
| C16 | C15 | N4 | HN4 | 120.6° | 120.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| N4 | C18 | C27 | C20 | 117.0° | 121.7° |
| N4 | C18 | C27 | C19 | 116.5° | 117.3° |
| N4 | C18 | C20 | C19 | 118.2° | 117.7° |
| N4 | C18 | C19 | H191 | 33.8° | 178.9° |
| N4 | C18 | C19 | H192 | 86.2° | 58.6° |
| N4 | C18 | C19 | H193 | 153.8° | 60.8° |
| N4 | C18 | C20 | S1 | 52.0° | 178.9° |
| N4 | C18 | C20 | H201 | 67.9° | 57.8° |
| N4 | C18 | C20 | H202 | 168.1° | 60.3° |
| N4 | C18 | C27 | H271 | 161.5° | 56.6° |
| N4 | C18 | C27 | H272 | 78.5° | 177.7° |
| N4 | C18 | C27 | H273 | 41.5° | 62.4° |
| HN4 | N4 | C18 | C27 | 58.8° | 88.0° |
| HN4 | N4 | C18 | C20 | 60.9° | 148.3° |
| HN4 | N4 | C18 | C19 | 178.4° | 29.9° |
| C27 | C18 | C20 | C19 | 126.8° | 120.9° |
| C27 | C18 | C19 | H191 | 81.0° | 61.0° |
| C27 | C18 | C19 | H192 | 159.0° | 59.4° |
| C27 | C18 | C19 | H193 | 39.0° | 178.8° |
| C27 | C18 | C20 | S1 | 63.0° | 59.8° |
| C27 | C18 | C20 | H201 | 177.1° | 179.1° |
| C27 | C18 | C20 | H202 | 53.1° | 61.1° |
| C18 | C27 | H271 | H272 | 120.0° | 122.9° |
| C18 | C27 | H271 | H273 | 120.0° | 121.6° |
| C18 | C27 | H272 | H273 | 120.0° | 121.8° |
| C20 | C18 | C19 | H191 | 152.3° | 62.3° |
| C20 | C18 | C19 | H192 | 32.3° | 177.3° |
| C20 | C18 | C19 | H193 | 87.7° | 57.9° |
| C18 | C20 | S1 | H201 | 120.0° | 122.7° |
| C18 | C20 | S1 | H202 | 116.0° | 122.7° |
| C18 | C20 | H201 | H202 | 116.6° | 119.9° |
| C18 | C20 | S1 | C21 | 70.9° | 180.0° |
| C20 | C18 | C27 | H271 | 81.5° | 65.1° |
| C20 | C18 | C27 | H272 | 38.5° | 56.0° |
| C20 | C18 | C27 | H273 | 158.5° | 175.9° |
| C18 | C19 | H191 | H192 | 120.0° | 122.3° |
| C18 | C19 | H191 | H193 | 120.0° | 122.3° |
| C18 | C19 | H192 | H193 | 120.0° | 121.8° |
| C19 | C18 | C20 | S1 | 170.2° | 61.2° |
| C19 | C18 | C20 | H201 | 50.3° | 60.0° |
| C19 | C18 | C20 | H202 | 73.7° | 178.0° |
| C19 | C18 | C27 | H271 | 45.0° | 173.9° |
| C19 | C18 | C27 | H272 | 165.0° | 65.0° |
| C19 | C18 | C27 | H273 | 75.0° | 55.0° |
| H191 | C19 | H192 | H193 | 120.0° | 115.9° |
| S1 | C20 | H201 | H202 | 116.5° | 114.3° |
| C20 | S1 | C21 | C22 | 93.5° | 0.0° |
| C20 | S1 | C21 | C26 | 86.5° | 179.9° |
| H201 | C20 | S1 | C21 | 49.1° | 57.3° |
| H202 | C20 | S1 | C21 | 173.1° | 57.3° |
| S1 | C21 | C22 | C26 | 180.0° | 180.0° |
| S1 | C21 | C22 | C23 | 180.0° | 180.0° |
| S1 | C21 | C22 | H22 | 0.0° | 0.0° |
| S1 | C21 | C26 | C25 | 180.0° | 180.0° |
| S1 | C21 | C26 | H26 | 0.0° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C21 | C26 | C25 | 0.0° | 0.0° |
| C22 | C21 | C26 | H26 | 180.0° | 179.9° |
| C26 | C21 | C22 | C23 | 0.0° | 0.0° |
| C26 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C26 | C25 | C24 | 0.0° | 0.1° |
| C21 | C26 | C25 | H26 | 180.0° | 179.9° |
| C21 | C26 | C25 | H25 | 180.0° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H24 | 180.0° | 179.9° |
| H22 | C22 | C23 | C24 | 180.0° | 179.9° |
| H22 | C22 | C23 | H23 | 0.0° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.0° | 0.1° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| H23 | C23 | C24 | C25 | 180.0° | 180.0° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | H26 | 180.0° | 180.0° |
| H24 | C24 | C25 | C26 | 180.0° | 180.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.1° |
| H25 | C25 | C26 | H26 | 0.0° | 0.1° |
| H271 | C27 | H272 | H273 | 120.0° | 114.7° |
| C33 | C28 | C29 | H28 | 180.0° | 179.9° |
| C33 | C28 | C29 | C30 | 0.0° | 0.0° |
| C33 | C28 | C29 | H29 | 180.0° | 179.9° |
| C28 | C33 | C32 | C31 | 0.1° | 0.1° |
| C28 | C33 | C32 | C39 | 178.9° | 179.9° |
| C28 | C33 | C39 | C34 | 134.6° | 90.0° |
| C28 | C33 | C39 | C38 | 44.3° | 90.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.3° | 0.0° |
| C28 | C29 | C30 | H30 | 179.7° | 180.0° |
| C29 | C28 | C33 | C32 | 0.2° | 0.1° |
| C29 | C28 | C33 | C39 | 179.2° | 180.0° |
| H28 | C28 | C29 | C30 | 180.0° | 180.0° |
| H28 | C28 | C29 | H29 | 0.0° | 0.0° |
| H28 | C28 | C33 | C32 | 179.9° | 180.0° |
| H28 | C28 | C33 | C39 | 0.8° | 0.1° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.4° | 0.0° |
| C29 | C30 | C31 | H31 | 179.7° | 180.0° |
| H29 | C29 | C30 | C31 | 179.7° | 180.0° |
| H29 | C29 | C30 | H30 | 0.3° | 0.0° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.2° | 0.0° |
| H30 | C30 | C31 | C32 | 179.6° | 180.0° |
| H30 | C30 | C31 | H31 | 0.4° | 0.0° |
| C31 | C32 | C33 | C39 | 179.0° | 180.0° |
| H31 | C31 | C32 | C33 | 179.8° | 179.9° |
| C32 | C33 | C39 | C34 | 46.4° | 90.1° |
| C32 | C33 | C39 | C38 | 134.6° | 90.0° |
| C33 | C39 | C34 | C35 | 179.9° | 180.0° |
| C33 | C39 | C34 | C38 | 178.9° | 180.0° |
| C33 | C39 | C34 | H34 | 0.1° | 0.1° |
| C33 | C39 | C38 | C37 | 179.8° | 180.0° |
| C33 | C39 | C38 | H38 | 0.2° | 0.0° |
| C35 | C34 | C39 | H34 | 180.0° | 180.0° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.2° | 0.1° |
| C34 | C35 | C36 | H36 | 179.8° | 180.0° |
| C35 | C34 | C39 | C38 | 1.0° | 0.0° |
| C39 | C34 | C35 | C36 | 0.7° | 0.0° |
| C39 | C34 | C35 | H35 | 179.4° | 180.0° |
| C34 | C39 | C38 | C37 | 0.8° | 0.0° |
| C34 | C39 | C38 | H38 | 179.2° | 179.9° |
| H34 | C34 | C35 | C36 | 179.3° | 179.9° |
| H34 | C34 | C35 | H35 | 0.7° | 0.0° |
| H34 | C34 | C39 | C38 | 179.0° | 180.0° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.0° | 0.1° |
| C35 | C36 | C37 | H37 | 180.0° | 179.9° |
| H35 | C35 | C36 | C37 | 179.9° | 180.0° |
| H35 | C35 | C36 | H36 | 0.2° | 0.1° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.3° | 0.0° |
| C36 | C37 | C38 | H38 | 179.7° | 180.0° |
| H36 | C36 | C37 | C38 | 180.0° | 180.0° |
| H36 | C36 | C37 | H37 | 0.0° | 0.1° |
| C37 | C38 | C39 | H38 | 180.0° | 179.9° |
| H37 | C37 | C38 | C39 | 179.7° | 180.0° |
| H37 | C37 | C38 | H38 | 0.3° | 0.1° |
