MR0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C15 | sing | 1.45Å | 1.51Å | |
| N1 | C8 | sing | 1.38Å | 1.40Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C4 | C8 | sing | 1.49Å | 1.47Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | |
| C4 | C5 | sing | 1.38Å | 1.44Å | |
| C5 | C | doub | 1.39Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C | sing | 1.45Å | 1.51Å | |
| C6 | N | sing | 1.41Å | 1.45Å | |
| C6 | O | doub | 1.24Å | 1.25Å | |
| C7 | O7B | doub | 1.24Å | 1.28Å | |
| C7 | C2 | sing | 1.45Å | 1.47Å | |
| C7 | N7A | sing | 1.39Å | 1.40Å | |
| C8 | O1 | doub | 1.23Å | 1.24Å | |
| C10 | C13 | sing | 1.52Å | 1.55Å | |
| C10 | N | sing | 1.46Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C13 | C14 | sing | 1.52Å | 1.53Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C15 | C17 | sing | 1.54Å | 1.55Å | |
| C15 | H15 | sing | 1.10Å | 1.10Å | |
| C17 | C28 | sing | 1.51Å | 1.56Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C20 | C25 | doub | 1.39Å | 1.47Å | |
| C20 | C21 | sing | 1.39Å | 1.44Å | |
| C20 | C19 | sing | 1.50Å | 1.56Å | |
| C21 | C22 | doub | 1.39Å | 1.45Å | |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C22 | C23 | sing | 1.39Å | 1.45Å | |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C24 | O3 | sing | 1.36Å | 1.39Å | |
| C24 | C23 | doub | 1.40Å | 1.45Å | |
| C24 | C25 | sing | 1.40Å | 1.43Å | |
| C26 | F26 | sing | 1.34Å | 1.32Å | |
| C26 | C27 | doub | 1.40Å | 1.43Å | |
| C26 | C31 | sing | 1.39Å | 1.43Å | |
| C28 | C27 | sing | 1.39Å | 1.43Å | |
| C28 | C29 | doub | 1.39Å | 1.46Å | |
| C | C1 | sing | 1.39Å | 1.43Å | |
| C1 | C2 | doub | 1.40Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| N | C9 | sing | 1.46Å | 1.52Å | |
| C9 | C11 | sing | 1.52Å | 1.56Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.52Å | 1.56Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | O2 | sing | 1.43Å | 1.44Å | |
| C16 | H16 | sing | 1.10Å | 1.10Å | |
| C18 | N2 | sing | 1.48Å | 1.50Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N2 | C19 | sing | 1.45Å | 1.50Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| O3 | CO | sing | 1.43Å | 1.43Å | |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| C29 | C30 | sing | 1.40Å | 1.45Å | |
| C29 | H29 | sing | 1.09Å | 1.08Å | |
| C30 | C31 | doub | 1.40Å | 1.45Å | |
| C30 | F30 | sing | 1.34Å | 1.31Å | |
| C31 | H31 | sing | 1.09Å | 1.08Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| CO | HO1 | sing | 1.09Å | 1.10Å | |
| CO | HO2A | sing | 1.09Å | 1.10Å | |
| CO | HO3 | sing | 1.09Å | 1.10Å | |
| N7A | H7A1 | sing | 1.01Å | 1.00Å | |
| N7A | H7A2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N1 | C8 | 125.8° | 122.3° |
| C15 | N1 | HN1 | 117.1° | 116.8° |
| N1 | C15 | C16 | 117.4° | 110.7° |
| N1 | C15 | C17 | 104.8° | 108.8° |
| N1 | C15 | H15 | 108.6° | 105.6° |
| C8 | N1 | HN1 | 117.1° | 120.8° |
| N1 | C8 | C4 | 117.1° | 115.7° |
| N1 | C8 | O1 | 120.9° | 125.0° |
| C8 | C4 | C3 | 120.3° | 118.9° |
| C8 | C4 | C5 | 119.8° | 118.9° |
| C4 | C8 | O1 | 122.0° | 119.2° |
| C3 | C4 | C5 | 119.8° | 122.2° |
| C4 | C3 | C2 | 119.9° | 118.9° |
| C4 | C3 | H3 | 120.0° | 121.1° |
| C4 | C5 | C | 120.9° | 118.9° |
| C4 | C5 | H5 | 119.5° | 121.1° |
| C | C5 | H5 | 119.6° | 120.0° |
| C5 | C | C6 | 120.6° | 120.0° |
| C5 | C | C1 | 119.1° | 120.0° |
| C | C6 | N | 126.1° | 119.0° |
| C | C6 | O | 116.1° | 117.0° |
| C6 | C | C1 | 120.3° | 120.0° |
| N | C6 | O | 117.8° | 124.1° |
| C6 | N | C10 | 127.2° | 122.1° |
| C6 | N | C9 | 114.6° | 122.1° |
| O7B | C7 | C2 | 119.5° | 121.4° |
| O7B | C7 | N7A | 121.5° | 120.9° |
| C2 | C7 | N7A | 119.0° | 117.7° |
| C7 | C2 | C1 | 121.5° | 120.0° |
| C7 | C2 | C3 | 116.9° | 120.1° |
| C7 | N7A | H7A1 | 109.4° | 119.3° |
| C7 | N7A | H7A2 | 125.3° | 121.4° |
| C13 | C10 | N | 120.9° | 112.4° |
| C13 | C10 | H101 | 105.8° | 110.0° |
| C13 | C10 | H102 | 103.1° | 111.3° |
| C10 | C13 | C14 | 109.8° | 112.8° |
| C10 | C13 | H131 | 109.4° | 108.8° |
| C10 | C13 | H132 | 109.3° | 110.1° |
| N | C10 | H101 | 105.8° | 107.0° |
| N | C10 | H102 | 103.2° | 107.9° |
| C10 | N | C9 | 118.2° | 115.7° |
| H101 | C10 | H102 | 119.0° | 108.2° |
| C14 | C13 | H131 | 109.4° | 108.6° |
| C14 | C13 | H132 | 109.3° | 109.2° |
| C13 | C14 | H141 | 109.5° | 111.0° |
| C13 | C14 | H142 | 109.5° | 110.2° |
| C13 | C14 | H143 | 109.5° | 111.4° |
| H131 | C13 | H132 | 109.7° | 107.2° |
| C16 | C15 | C17 | 112.7° | 113.6° |
| C16 | C15 | H15 | 99.9° | 108.5° |
| C15 | C16 | C18 | 111.3° | 112.4° |
| C15 | C16 | O2 | 107.4° | 109.2° |
| C15 | C16 | H16 | 109.6° | 109.1° |
| C17 | C15 | H15 | 113.7° | 109.4° |
| C15 | C17 | C28 | 111.5° | 113.9° |
| C15 | C17 | H171 | 108.8° | 110.3° |
| C15 | C17 | H172 | 108.3° | 109.5° |
| C28 | C17 | H171 | 108.8° | 110.2° |
| C28 | C17 | H172 | 108.3° | 107.7° |
| C17 | C28 | C27 | 119.7° | 119.4° |
| C17 | C28 | C29 | 121.6° | 119.3° |
| H171 | C17 | H172 | 111.0° | 104.8° |
| C25 | C20 | C21 | 118.4° | 120.7° |
| C25 | C20 | C19 | 120.1° | 119.6° |
| C20 | C25 | C24 | 122.6° | 119.6° |
| C20 | C25 | H25 | 118.7° | 120.5° |
| C21 | C20 | C19 | 121.5° | 119.7° |
| C20 | C21 | C22 | 120.1° | 119.6° |
| C20 | C21 | H21 | 119.9° | 120.8° |
| C20 | C19 | N2 | 104.8° | 111.9° |
| C20 | C19 | H191 | 111.0° | 110.6° |
| C20 | C19 | H192 | 112.0° | 111.1° |
| C22 | C21 | H21 | 119.9° | 119.5° |
| C21 | C22 | C23 | 119.6° | 120.1° |
| C21 | C22 | H22 | 120.2° | 120.0° |
| C23 | C22 | H22 | 120.2° | 120.0° |
| C22 | C23 | C24 | 121.8° | 120.0° |
| C22 | C23 | H23 | 119.1° | 119.7° |
| O3 | C24 | C23 | 115.0° | 120.0° |
| O3 | C24 | C25 | 127.6° | 120.0° |
| C24 | O3 | CO | 123.1° | 117.1° |
| C23 | C24 | C25 | 117.4° | 120.0° |
| C24 | C23 | H23 | 119.1° | 120.3° |
| C24 | C25 | H25 | 118.7° | 119.8° |
| F26 | C26 | C27 | 120.6° | 120.0° |
| F26 | C26 | C31 | 119.8° | 120.0° |
| C27 | C26 | C31 | 119.6° | 120.0° |
| C26 | C27 | C28 | 121.9° | 119.4° |
| C26 | C27 | H27 | 119.0° | 119.5° |
| C26 | C31 | C30 | 120.5° | 120.0° |
| C26 | C31 | H31 | 119.7° | 120.0° |
| C27 | C28 | C29 | 118.7° | 121.3° |
| C28 | C27 | H27 | 119.1° | 121.2° |
| C28 | C29 | C30 | 119.8° | 119.3° |
| C28 | C29 | H29 | 120.1° | 121.2° |
| C | C1 | C2 | 118.7° | 120.0° |
| C | C1 | H1 | 120.7° | 120.0° |
| C2 | C1 | H1 | 120.7° | 120.0° |
| C1 | C2 | C3 | 121.6° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| N | C9 | C11 | 113.7° | 112.4° |
| N | C9 | H91 | 108.1° | 107.0° |
| N | C9 | H92 | 107.1° | 107.9° |
| C11 | C9 | H91 | 108.1° | 110.0° |
| C11 | C9 | H92 | 107.1° | 111.3° |
| C9 | C11 | C12 | 111.4° | 112.7° |
| C9 | C11 | H111 | 108.8° | 108.9° |
| C9 | C11 | H112 | 108.4° | 110.1° |
| H91 | C9 | H92 | 112.8° | 108.2° |
| C12 | C11 | H111 | 108.8° | 108.6° |
| C12 | C11 | H112 | 108.4° | 109.2° |
| C11 | C12 | H121 | 109.5° | 111.0° |
| C11 | C12 | H122 | 109.5° | 110.1° |
| C11 | C12 | H123 | 109.4° | 111.4° |
| H111 | C11 | H112 | 111.0° | 107.2° |
| H121 | C12 | H122 | 109.5° | 108.0° |
| H121 | C12 | H123 | 109.5° | 108.4° |
| H122 | C12 | H123 | 109.5° | 107.9° |
| H141 | C14 | H142 | 109.5° | 108.0° |
| H141 | C14 | H143 | 109.5° | 108.3° |
| H142 | C14 | H143 | 109.5° | 107.9° |
| C18 | C16 | O2 | 109.1° | 109.3° |
| C18 | C16 | H16 | 107.9° | 109.4° |
| C16 | C18 | N2 | 111.3° | 109.8° |
| C16 | C18 | H181 | 108.9° | 111.6° |
| C16 | C18 | H182 | 108.4° | 111.1° |
| O2 | C16 | H16 | 111.7° | 107.3° |
| C16 | O2 | HO2 | 109.5° | 106.4° |
| N2 | C18 | H181 | 108.9° | 107.6° |
| N2 | C18 | H182 | 108.5° | 107.6° |
| C18 | N2 | C19 | 111.6° | 110.1° |
| C18 | N2 | HN2 | 108.8° | 107.9° |
| H181 | C18 | H182 | 110.9° | 109.0° |
| C19 | N2 | HN2 | 108.8° | 110.4° |
| N2 | C19 | H191 | 111.0° | 107.9° |
| N2 | C19 | H192 | 112.0° | 107.8° |
| H191 | C19 | H192 | 106.0° | 107.3° |
| O3 | CO | HO1 | 109.5° | 109.5° |
| O3 | CO | HO2A | 109.5° | 109.6° |
| O3 | CO | HO3 | 109.4° | 109.0° |
| C30 | C29 | H29 | 120.1° | 119.5° |
| C29 | C30 | C31 | 119.6° | 120.0° |
| C29 | C30 | F30 | 120.2° | 120.0° |
| C31 | C30 | F30 | 120.2° | 120.0° |
| C30 | C31 | H31 | 119.8° | 120.0° |
| HO1 | CO | HO2A | 109.5° | 110.1° |
| HO1 | CO | HO3 | 109.4° | 109.3° |
| HO2A | CO | HO3 | 109.5° | 109.4° |
| H7A1 | N7A | H7A2 | 125.3° | 119.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N1 | C8 | HN1 | 180.0° | 175.8° |
| C15 | N1 | C8 | C4 | 178.1° | 178.8° |
| C15 | N1 | C8 | O1 | 0.8° | 0.1° |
| N1 | C15 | C16 | C17 | 121.9° | 122.7° |
| N1 | C15 | C16 | H15 | 117.1° | 115.4° |
| N1 | C15 | C17 | H15 | 118.4° | 114.8° |
| N1 | C15 | C17 | C28 | 50.9° | 74.8° |
| N1 | C15 | C17 | H171 | 69.2° | 49.6° |
| N1 | C15 | C17 | H172 | 170.0° | 164.5° |
| N1 | C15 | C16 | C18 | 60.6° | 61.2° |
| N1 | C15 | C16 | O2 | 179.9° | 60.3° |
| N1 | C15 | C16 | H16 | 58.6° | 177.3° |
| N1 | C8 | C4 | O1 | 178.9° | 178.8° |
| N1 | C8 | C4 | C3 | 157.1° | 152.9° |
| N1 | C8 | C4 | C5 | 23.2° | 27.0° |
| C8 | N1 | C15 | C16 | 95.8° | 117.2° |
| C8 | N1 | C15 | C17 | 138.4° | 117.4° |
| C8 | N1 | C15 | H15 | 16.6° | 0.1° |
| HN1 | N1 | C8 | C4 | 1.9° | 3.0° |
| HN1 | N1 | C8 | O1 | 179.2° | 175.8° |
| HN1 | N1 | C15 | C16 | 84.2° | 66.8° |
| HN1 | N1 | C15 | C17 | 41.6° | 58.6° |
| HN1 | N1 | C15 | H15 | 163.5° | 175.9° |
| C8 | C4 | C3 | C5 | 179.7° | 180.0° |
| C8 | C4 | C5 | C | 179.6° | 180.0° |
| C8 | C4 | C5 | H5 | 0.4° | 0.0° |
| C8 | C4 | C3 | C2 | 179.6° | 180.0° |
| C8 | C4 | C3 | H3 | 0.4° | 0.0° |
| C3 | C4 | C5 | C | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C3 | C2 | C7 | 179.8° | 179.9° |
| C3 | C4 | C8 | O1 | 24.0° | 25.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C5 | C | H5 | 180.0° | 180.0° |
| C4 | C5 | C | C6 | 179.9° | 179.9° |
| C5 | C4 | C8 | O1 | 155.7° | 154.1° |
| C4 | C5 | C | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C | C6 | C1 | 179.8° | 179.9° |
| C5 | C | C6 | N | 41.4° | 89.9° |
| C5 | C | C6 | O | 139.3° | 90.8° |
| C5 | C | C1 | C2 | 0.0° | 0.0° |
| C5 | C | C1 | H1 | 180.0° | 179.9° |
| H5 | C5 | C | C6 | 0.1° | 0.1° |
| H5 | C5 | C | C1 | 179.9° | 180.0° |
| C | C6 | N | O | 179.3° | 179.3° |
| C | C6 | N | C10 | 39.7° | 0.7° |
| C6 | C | C1 | C2 | 179.9° | 179.9° |
| C6 | C | C1 | H1 | 0.1° | 0.0° |
| C | C6 | N | C9 | 141.7° | 179.3° |
| C6 | N | C10 | C13 | 38.6° | 90.0° |
| C6 | N | C10 | C9 | 178.6° | 180.0° |
| C6 | N | C10 | H101 | 81.4° | 149.2° |
| C6 | N | C10 | H102 | 152.9° | 33.0° |
| N | C6 | C | C1 | 138.8° | 90.0° |
| C6 | N | C9 | C11 | 140.5° | 90.0° |
| C6 | N | C9 | H91 | 99.5° | 149.2° |
| C6 | N | C9 | H92 | 22.3° | 33.0° |
| O | C6 | N | C10 | 139.6° | 180.0° |
| O | C6 | C | C1 | 40.5° | 89.3° |
| O | C6 | N | C9 | 39.0° | 0.0° |
| O7B | C7 | C2 | N7A | 179.8° | 179.1° |
| O7B | C7 | C2 | C1 | 151.3° | 0.8° |
| O7B | C7 | C2 | C3 | 28.5° | 179.1° |
| O7B | C7 | N7A | H7A1 | 0.1° | 179.1° |
| O7B | C7 | N7A | H7A2 | 179.9° | 1.0° |
| C7 | C2 | C1 | C | 179.8° | 179.9° |
| C7 | C2 | C1 | C3 | 179.8° | 179.9° |
| C7 | C2 | C1 | H1 | 0.2° | 0.0° |
| C7 | C2 | C3 | H3 | 0.2° | 0.0° |
| C2 | C7 | N7A | H7A1 | 179.9° | 0.0° |
| C2 | C7 | N7A | H7A2 | 0.1° | 179.9° |
| N7A | C7 | C2 | C1 | 28.9° | 179.9° |
| N7A | C7 | C2 | C3 | 151.2° | 0.0° |
| C7 | N7A | H7A1 | H7A2 | 180.0° | 180.0° |
| C13 | C10 | N | H101 | 120.0° | 120.8° |
| C13 | C10 | N | H102 | 114.3° | 123.0° |
| C13 | C10 | H101 | H102 | 115.3° | 121.7° |
| C10 | C13 | C14 | H131 | 120.0° | 120.7° |
| C10 | C13 | C14 | H132 | 119.9° | 122.7° |
| C10 | C13 | H131 | H132 | 119.9° | 119.0° |
| C13 | C10 | N | C9 | 140.0° | 90.0° |
| C10 | C13 | C14 | H141 | 25.6° | 57.9° |
| C10 | C13 | C14 | H142 | 145.6° | 177.4° |
| C10 | C13 | C14 | H143 | 94.4° | 62.9° |
| N | C10 | H101 | H102 | 115.3° | 116.0° |
| N | C10 | C13 | C14 | 49.8° | 179.1° |
| N | C10 | C13 | H131 | 169.8° | 58.5° |
| N | C10 | C13 | H132 | 70.1° | 58.7° |
| C10 | N | C9 | C11 | 40.8° | 90.0° |
| C10 | N | C9 | H91 | 79.2° | 30.8° |
| C10 | N | C9 | H92 | 158.9° | 147.0° |
| H101 | C10 | C13 | C14 | 169.7° | 60.0° |
| H101 | C10 | C13 | H131 | 70.3° | 60.6° |
| H101 | C10 | C13 | H132 | 49.8° | 177.8° |
| H101 | C10 | N | C9 | 100.1° | 30.8° |
| H102 | C10 | C13 | C14 | 64.6° | 59.8° |
| H102 | C10 | C13 | H131 | 55.4° | 179.5° |
| H102 | C10 | C13 | H132 | 175.5° | 62.4° |
| H102 | C10 | N | C9 | 25.6° | 147.0° |
| C14 | C13 | H131 | H132 | 119.9° | 117.8° |
| C13 | C14 | H141 | H142 | 120.0° | 120.8° |
| C13 | C14 | H141 | H143 | 120.0° | 122.6° |
| C13 | C14 | H142 | H143 | 120.0° | 121.8° |
| H131 | C13 | C14 | H141 | 94.4° | 62.8° |
| H131 | C13 | C14 | H142 | 25.6° | 56.7° |
| H131 | C13 | C14 | H143 | 145.6° | 176.3° |
| H132 | C13 | C14 | H141 | 145.5° | 179.4° |
| H132 | C13 | C14 | H142 | 94.5° | 59.8° |
| H132 | C13 | C14 | H143 | 25.4° | 59.8° |
| C16 | C15 | C17 | H15 | 112.8° | 121.4° |
| C16 | C15 | C17 | C28 | 179.6° | 161.4° |
| C16 | C15 | C17 | H171 | 59.6° | 74.2° |
| C16 | C15 | C17 | H172 | 61.2° | 40.7° |
| C15 | C16 | C18 | O2 | 118.3° | 121.4° |
| C15 | C16 | C18 | H16 | 120.2° | 121.4° |
| C15 | C16 | O2 | H16 | 120.1° | 118.1° |
| C15 | C16 | C18 | N2 | 178.1° | 179.2° |
| C15 | C16 | C18 | H181 | 61.9° | 60.0° |
| C15 | C16 | C18 | H182 | 58.9° | 61.9° |
| C15 | C16 | O2 | HO2 | 85.6° | 79.5° |
| C15 | C17 | C28 | H171 | 120.0° | 124.5° |
| C15 | C17 | C28 | H172 | 119.2° | 121.7° |
| C15 | C17 | H171 | H172 | 119.2° | 117.8° |
| C15 | C17 | C28 | C27 | 50.4° | 90.1° |
| C15 | C17 | C28 | C29 | 129.0° | 90.0° |
| C17 | C15 | C16 | C18 | 177.6° | 61.5° |
| C17 | C15 | C16 | O2 | 58.2° | 177.0° |
| C17 | C15 | C16 | H16 | 63.2° | 60.0° |
| H15 | C15 | C17 | C28 | 67.5° | 40.0° |
| H15 | C15 | C17 | H171 | 172.4° | 164.4° |
| H15 | C15 | C17 | H172 | 51.6° | 80.7° |
| H15 | C15 | C16 | C18 | 56.5° | 176.6° |
| H15 | C15 | C16 | O2 | 62.8° | 55.1° |
| H15 | C15 | C16 | H16 | 175.7° | 61.9° |
| C28 | C17 | H171 | H172 | 119.2° | 115.6° |
| C17 | C28 | C27 | C26 | 179.5° | 179.9° |
| C17 | C28 | C27 | C29 | 179.4° | 179.9° |
| C17 | C28 | C27 | H27 | 0.4° | 0.2° |
| C17 | C28 | C29 | C30 | 179.5° | 179.9° |
| C17 | C28 | C29 | H29 | 0.5° | 0.0° |
| H171 | C17 | C28 | C27 | 170.4° | 145.4° |
| H171 | C17 | C28 | C29 | 9.0° | 34.5° |
| H172 | C17 | C28 | C27 | 68.7° | 31.6° |
| H172 | C17 | C28 | C29 | 111.8° | 148.3° |
| C25 | C20 | C21 | C19 | 178.7° | 180.0° |
| C25 | C20 | C21 | C22 | 0.0° | 0.0° |
| C25 | C20 | C21 | H21 | 180.0° | 179.9° |
| C20 | C25 | C24 | O3 | 179.7° | 180.0° |
| C20 | C25 | C24 | C23 | 0.1° | 0.0° |
| C20 | C25 | C24 | H25 | 180.0° | 179.9° |
| C25 | C20 | C19 | N2 | 50.3° | 90.0° |
| C25 | C20 | C19 | H191 | 170.3° | 30.4° |
| C25 | C20 | C19 | H192 | 71.5° | 149.4° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C20 | C25 | C24 | 0.1° | 0.0° |
| C21 | C20 | C19 | N2 | 128.4° | 90.0° |
| C21 | C20 | C19 | H191 | 8.4° | 149.6° |
| C21 | C20 | C19 | H192 | 109.8° | 30.5° |
| C21 | C20 | C25 | H25 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 178.8° | 180.0° |
| C19 | C20 | C21 | H21 | 1.2° | 0.0° |
| C19 | C20 | C25 | C24 | 178.7° | 180.0° |
| C20 | C19 | N2 | C18 | 64.8° | 179.0° |
| C20 | C19 | N2 | H191 | 120.0° | 122.0° |
| C20 | C19 | N2 | H192 | 121.7° | 122.4° |
| C20 | C19 | N2 | HN2 | 55.2° | 60.0° |
| C20 | C19 | H191 | H192 | 121.9° | 121.3° |
| C19 | C20 | C25 | H25 | 1.3° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| H21 | C21 | C22 | C23 | 179.9° | 180.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| C22 | C23 | C24 | O3 | 179.8° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| H22 | C22 | C23 | C24 | 179.9° | 179.9° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| O3 | C24 | C23 | C25 | 179.8° | 180.0° |
| O3 | C24 | C23 | H23 | 0.2° | 0.1° |
| O3 | C24 | C25 | H25 | 0.3° | 0.1° |
| C24 | O3 | CO | HO1 | 149.0° | 37.8° |
| C24 | O3 | CO | HO2A | 90.9° | 158.6° |
| C24 | O3 | CO | HO3 | 29.1° | 81.8° |
| C23 | C24 | C25 | H25 | 179.9° | 179.9° |
| C23 | C24 | O3 | CO | 179.8° | 0.0° |
| C25 | C24 | C23 | H23 | 180.0° | 179.9° |
| C25 | C24 | O3 | CO | 0.1° | 180.0° |
| F26 | C26 | C27 | C31 | 179.8° | 180.0° |
| F26 | C26 | C27 | C28 | 180.0° | 180.0° |
| F26 | C26 | C27 | H27 | 0.0° | 0.0° |
| F26 | C26 | C31 | C30 | 180.0° | 180.0° |
| F26 | C26 | C31 | H31 | 0.0° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C27 | C26 | C31 | C30 | 0.2° | 0.0° |
| C27 | C26 | C31 | H31 | 179.7° | 179.9° |
| C31 | C26 | C27 | C28 | 0.2° | 0.0° |
| C31 | C26 | C27 | H27 | 179.8° | 180.0° |
| C26 | C31 | C30 | C29 | 0.2° | 0.0° |
| C26 | C31 | C30 | H31 | 180.0° | 180.0° |
| C26 | C31 | C30 | F30 | 179.9° | 179.9° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C27 | C28 | C29 | H29 | 179.9° | 179.9° |
| C29 | C28 | C27 | H27 | 179.9° | 180.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.2° | 0.0° |
| C28 | C29 | C30 | F30 | 180.0° | 179.9° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 180.0° | 179.9° |
| N | C9 | C11 | H91 | 120.0° | 119.1° |
| N | C9 | C11 | H92 | 118.1° | 121.1° |
| N | C9 | H91 | H92 | 118.3° | 116.0° |
| N | C9 | C11 | C12 | 92.8° | 179.1° |
| N | C9 | C11 | H111 | 27.2° | 58.5° |
| N | C9 | C11 | H112 | 148.0° | 58.8° |
| C11 | C9 | H91 | H92 | 118.3° | 121.7° |
| C9 | C11 | C12 | H111 | 120.0° | 120.7° |
| C9 | C11 | C12 | H112 | 119.2° | 122.7° |
| C9 | C11 | H111 | H112 | 119.2° | 119.1° |
| C9 | C11 | C12 | H121 | 101.6° | 57.9° |
| C9 | C11 | C12 | H122 | 138.4° | 177.4° |
| C9 | C11 | C12 | H123 | 18.4° | 62.9° |
| H91 | C9 | C11 | C12 | 147.2° | 60.0° |
| H91 | C9 | C11 | H111 | 92.8° | 60.6° |
| H91 | C9 | C11 | H112 | 28.0° | 177.8° |
| H92 | C9 | C11 | C12 | 25.3° | 59.8° |
| H92 | C9 | C11 | H111 | 145.3° | 179.5° |
| H92 | C9 | C11 | H112 | 93.9° | 62.3° |
| C12 | C11 | H111 | H112 | 119.2° | 117.8° |
| C11 | C12 | H121 | H122 | 120.0° | 120.8° |
| C11 | C12 | H121 | H123 | 120.0° | 122.6° |
| C11 | C12 | H122 | H123 | 120.0° | 121.8° |
| H111 | C11 | C12 | H121 | 18.4° | 62.8° |
| H111 | C11 | C12 | H122 | 101.6° | 56.7° |
| H111 | C11 | C12 | H123 | 138.4° | 176.3° |
| H112 | C11 | C12 | H121 | 139.2° | 179.4° |
| H112 | C11 | C12 | H122 | 19.2° | 59.9° |
| H112 | C11 | C12 | H123 | 100.8° | 59.8° |
| H121 | C12 | H122 | H123 | 120.0° | 116.9° |
| H141 | C14 | H142 | H143 | 120.0° | 116.9° |
| C18 | C16 | O2 | H16 | 119.1° | 118.5° |
| C16 | C18 | N2 | H181 | 120.0° | 121.6° |
| C16 | C18 | N2 | H182 | 119.2° | 121.0° |
| C16 | C18 | H181 | H182 | 119.2° | 123.1° |
| C16 | C18 | N2 | C19 | 176.6° | 178.3° |
| C16 | C18 | N2 | HN2 | 56.6° | 61.1° |
| C18 | C16 | O2 | HO2 | 35.1° | 157.2° |
| O2 | C16 | C18 | N2 | 59.8° | 57.8° |
| O2 | C16 | C18 | H181 | 179.8° | 61.4° |
| O2 | C16 | C18 | H182 | 59.4° | 176.7° |
| H16 | C16 | C18 | N2 | 61.7° | 59.4° |
| H16 | C16 | C18 | H181 | 58.3° | 178.6° |
| H16 | C16 | C18 | H182 | 179.1° | 59.5° |
| H16 | C16 | O2 | HO2 | 154.3° | 38.6° |
| N2 | C18 | H181 | H182 | 119.3° | 116.4° |
| C18 | N2 | C19 | HN2 | 120.0° | 119.0° |
| C18 | N2 | C19 | H191 | 55.1° | 57.0° |
| C18 | N2 | C19 | H192 | 173.4° | 58.6° |
| H181 | C18 | N2 | C19 | 63.4° | 60.0° |
| H181 | C18 | N2 | HN2 | 176.6° | 60.5° |
| H182 | C18 | N2 | C19 | 57.4° | 57.3° |
| H182 | C18 | N2 | HN2 | 62.6° | 177.8° |
| N2 | C19 | H191 | H192 | 121.9° | 115.9° |
| HN2 | N2 | C19 | H191 | 175.2° | 62.0° |
| HN2 | N2 | C19 | H192 | 66.6° | 177.6° |
| O3 | CO | HO1 | HO2A | 120.0° | 120.5° |
| O3 | CO | HO1 | HO3 | 120.0° | 119.4° |
| O3 | CO | HO2A | HO3 | 120.0° | 119.4° |
| C29 | C30 | C31 | F30 | 179.8° | 179.9° |
| C29 | C30 | C31 | H31 | 179.7° | 179.9° |
| H29 | C29 | C30 | C31 | 179.8° | 179.9° |
| H29 | C29 | C30 | F30 | 0.0° | 0.1° |
| F30 | C30 | C31 | H31 | 0.1° | 0.1° |
| HO1 | CO | HO2A | HO3 | 120.0° | 120.1° |
