IPF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22A | sing | 1.09Å | 1.10Å | |
| C2 | H23A | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.44Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C13 | sing | 1.51Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | H41A | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.46Å | 1.45Å | Aromatic |
| C6 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | O13 | doub | 1.21Å | 1.21Å | |
| C13 | N3 | sing | 1.35Å | 1.32Å | |
| N3 | C14 | sing | 1.47Å | 1.44Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C18 | sing | 1.51Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C18 | O18 | doub | 1.21Å | 1.20Å | |
| C18 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | C19 | sing | 1.47Å | 1.43Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | C27 | sing | 1.53Å | 1.50Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | O27 | sing | 1.43Å | 1.44Å | |
| C27 | C32 | sing | 1.53Å | 1.46Å | |
| C27 | H1 | sing | 1.09Å | 1.10Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| N5 | C28 | sing | 1.47Å | 1.44Å | |
| N5 | C31 | sing | 1.48Å | 1.48Å | |
| N5 | C37 | sing | 1.35Å | 1.32Å | |
| C28 | C29 | sing | 1.54Å | 1.52Å | |
| C28 | C32 | sing | 1.53Å | 1.53Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.55Å | 1.46Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.55Å | 1.47Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | O32 | sing | 1.43Å | 1.41Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| O32 | H2 | sing | 0.97Å | 0.95Å | |
| N6 | C33 | sing | 1.47Å | 1.44Å | |
| N6 | C48 | sing | 1.35Å | 1.32Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C33 | C37 | sing | 1.51Å | 1.52Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.52Å | |
| C34 | C36 | sing | 1.53Å | 1.52Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C36 | H363 | sing | 1.09Å | 1.10Å | |
| C37 | O37 | doub | 1.21Å | 1.21Å | |
| N7 | C38 | sing | 1.47Å | 1.44Å | |
| N7 | C49 | sing | 1.35Å | 1.33Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | C48 | sing | 1.51Å | 1.50Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.51Å | 1.49Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C40 | C41 | doub | 1.34Å | 1.35Å | Aromatic |
| C40 | C43 | sing | 1.46Å | 1.43Å | Aromatic |
| C41 | N8 | sing | 1.37Å | 1.38Å | Aromatic |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| N8 | C42 | sing | 1.38Å | 1.37Å | Aromatic |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.41Å | 1.42Å | Aromatic |
| C42 | C47 | doub | 1.39Å | 1.38Å | Aromatic |
| C43 | C44 | doub | 1.40Å | 1.39Å | Aromatic |
| C44 | C45 | sing | 1.37Å | 1.39Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C45 | C46 | doub | 1.39Å | 1.40Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C46 | C47 | sing | 1.38Å | 1.36Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | O48 | doub | 1.21Å | 1.22Å | |
| C49 | O49 | doub | 1.21Å | 1.22Å | |
| C49 | C50 | sing | 1.51Å | 1.49Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| C50 | H503 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.8° | 120.0° |
| O1 | C1 | N1 | 124.2° | 120.0° |
| C2 | C1 | N1 | 116.0° | 120.0° |
| C1 | C2 | H21 | 109.5° | 109.5° |
| C1 | C2 | H22A | 109.5° | 109.5° |
| C1 | C2 | H23A | 109.5° | 109.5° |
| C1 | N1 | C3 | 123.4° | 120.0° |
| C1 | N1 | HN1 | 118.3° | 120.0° |
| H21 | C2 | H22A | 109.5° | 109.5° |
| H21 | C2 | H23A | 109.5° | 109.4° |
| H22A | C2 | H23A | 109.4° | 109.5° |
| C3 | N1 | HN1 | 118.3° | 120.0° |
| N1 | C3 | C4 | 110.7° | 109.5° |
| N1 | C3 | C13 | 111.4° | 109.5° |
| N1 | C3 | H3 | 106.9° | 109.5° |
| C4 | C3 | C13 | 108.1° | 109.5° |
| C4 | C3 | H3 | 110.3° | 109.5° |
| C3 | C4 | C5 | 111.3° | 109.5° |
| C3 | C4 | H41A | 108.5° | 109.4° |
| C3 | C4 | H42 | 108.9° | 109.5° |
| C13 | C3 | H3 | 109.5° | 109.5° |
| C3 | C13 | O13 | 119.4° | 120.0° |
| C3 | C13 | N3 | 113.5° | 120.0° |
| C5 | C4 | H41A | 108.4° | 109.5° |
| C5 | C4 | H42 | 108.9° | 109.5° |
| C4 | C5 | C6 | 125.5° | 126.5° |
| C4 | C5 | C8 | 128.8° | 126.5° |
| H41A | C4 | H42 | 110.9° | 109.5° |
| C6 | C5 | C8 | 105.7° | 107.0° |
| C5 | C6 | N2 | 109.7° | 110.0° |
| C5 | C6 | H6 | 125.1° | 125.0° |
| C5 | C8 | C7 | 107.5° | 106.0° |
| C5 | C8 | C9 | 136.6° | 134.0° |
| N2 | C6 | H6 | 125.2° | 125.0° |
| C6 | N2 | C7 | 110.3° | 109.8° |
| C6 | N2 | HN2 | 124.8° | 125.1° |
| C7 | N2 | HN2 | 124.9° | 125.1° |
| N2 | C7 | C8 | 106.8° | 107.2° |
| N2 | C7 | C12 | 131.3° | 133.5° |
| C8 | C7 | C12 | 121.9° | 119.3° |
| C7 | C8 | C9 | 115.9° | 119.9° |
| C7 | C12 | C11 | 120.6° | 119.8° |
| C7 | C12 | H12 | 119.7° | 120.1° |
| C8 | C9 | C10 | 122.2° | 119.8° |
| C8 | C9 | H9 | 118.9° | 120.1° |
| C10 | C9 | H9 | 118.9° | 120.2° |
| C9 | C10 | C11 | 120.3° | 120.5° |
| C9 | C10 | H10 | 119.9° | 119.7° |
| C11 | C10 | H10 | 119.9° | 119.8° |
| C10 | C11 | C12 | 119.2° | 120.7° |
| C10 | C11 | H11 | 120.4° | 119.6° |
| C12 | C11 | H11 | 120.4° | 119.7° |
| C11 | C12 | H12 | 119.7° | 120.1° |
| O13 | C13 | N3 | 127.1° | 120.0° |
| C13 | N3 | C14 | 119.0° | 120.0° |
| C13 | N3 | HN3 | 120.5° | 120.0° |
| C14 | N3 | HN3 | 120.5° | 120.0° |
| N3 | C14 | C15 | 113.1° | 109.5° |
| N3 | C14 | C18 | 108.1° | 109.5° |
| N3 | C14 | H14 | 108.7° | 109.4° |
| C15 | C14 | C18 | 111.5° | 109.4° |
| C15 | C14 | H14 | 105.1° | 109.5° |
| C14 | C15 | C16 | 107.6° | 109.5° |
| C14 | C15 | C17 | 109.1° | 109.5° |
| C14 | C15 | H15 | 112.1° | 109.5° |
| C18 | C14 | H14 | 110.4° | 109.5° |
| C14 | C18 | O18 | 121.2° | 120.0° |
| C14 | C18 | N4 | 112.4° | 120.0° |
| C16 | C15 | C17 | 112.8° | 109.4° |
| C16 | C15 | H15 | 108.4° | 109.4° |
| C15 | C16 | H161 | 109.4° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.4° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| C17 | C15 | H15 | 106.9° | 109.5° |
| C15 | C17 | H171 | 109.4° | 109.5° |
| C15 | C17 | H172 | 109.5° | 109.4° |
| C15 | C17 | H173 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H161 | C16 | H163 | 109.5° | 109.6° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.4° | 109.4° |
| O18 | C18 | N4 | 126.4° | 120.0° |
| C18 | N4 | C19 | 123.7° | 120.0° |
| C18 | N4 | HN4 | 118.2° | 120.0° |
| C19 | N4 | HN4 | 118.2° | 120.0° |
| N4 | C19 | C20 | 108.2° | 109.5° |
| N4 | C19 | C27 | 102.4° | 109.5° |
| N4 | C19 | H19 | 116.0° | 109.5° |
| C20 | C19 | C27 | 112.9° | 109.5° |
| C20 | C19 | H19 | 106.0° | 109.5° |
| C19 | C20 | C21 | 110.5° | 109.5° |
| C19 | C20 | H201 | 108.9° | 109.4° |
| C19 | C20 | H202 | 109.1° | 109.4° |
| C27 | C19 | H19 | 111.5° | 109.5° |
| C19 | C27 | O27 | 112.5° | 109.5° |
| C19 | C27 | C32 | 109.8° | 109.5° |
| C19 | C27 | H1 | 106.2° | 109.5° |
| C21 | C20 | H201 | 108.9° | 109.5° |
| C21 | C20 | H202 | 109.1° | 109.5° |
| C20 | C21 | C22 | 119.1° | 119.9° |
| C20 | C21 | C26 | 120.2° | 120.0° |
| H201 | C20 | H202 | 110.3° | 109.5° |
| C22 | C21 | C26 | 120.8° | 120.1° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C21 | C26 | C25 | 119.5° | 119.9° |
| C21 | C26 | H26 | 120.3° | 120.0° |
| C23 | C22 | H22 | 120.0° | 120.0° |
| C22 | C23 | C24 | 119.4° | 120.0° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| C24 | C23 | H23 | 120.3° | 120.0° |
| C23 | C24 | C25 | 120.9° | 120.0° |
| C23 | C24 | H24 | 119.6° | 120.0° |
| C25 | C24 | H24 | 119.6° | 120.0° |
| C24 | C25 | C26 | 119.4° | 120.0° |
| C24 | C25 | H25 | 120.3° | 120.0° |
| C26 | C25 | H25 | 120.3° | 120.0° |
| C25 | C26 | H26 | 120.3° | 120.0° |
| O27 | C27 | C32 | 106.5° | 109.5° |
| O27 | C27 | H1 | 109.6° | 109.4° |
| C27 | O27 | H27 | 109.5° | 106.7° |
| C32 | C27 | H1 | 112.3° | 109.5° |
| C27 | C32 | C28 | 104.6° | 109.5° |
| C27 | C32 | O32 | 107.7° | 109.5° |
| C27 | C32 | H32 | 115.1° | 109.4° |
| C28 | N5 | C31 | 106.7° | 108.5° |
| C28 | N5 | C37 | 121.5° | 125.8° |
| N5 | C28 | C29 | 105.2° | 107.4° |
| N5 | C28 | C32 | 102.6° | 109.9° |
| N5 | C28 | H28 | 120.1° | 109.9° |
| C31 | N5 | C37 | 131.8° | 125.6° |
| N5 | C31 | C30 | 108.2° | 104.8° |
| N5 | C31 | H311 | 110.2° | 110.4° |
| N5 | C31 | H312 | 109.9° | 110.3° |
| N5 | C37 | C33 | 112.4° | 120.0° |
| N5 | C37 | O37 | 133.0° | 120.0° |
| C29 | C28 | C32 | 118.9° | 109.9° |
| C29 | C28 | H28 | 104.2° | 109.9° |
| C28 | C29 | C30 | 106.2° | 102.9° |
| C28 | C29 | H291 | 111.3° | 110.7° |
| C28 | C29 | H292 | 110.6° | 110.7° |
| C32 | C28 | H28 | 106.7° | 109.9° |
| C28 | C32 | O32 | 113.3° | 109.5° |
| C28 | C32 | H32 | 109.6° | 109.5° |
| C30 | C29 | H291 | 111.3° | 110.7° |
| C30 | C29 | H292 | 110.6° | 110.7° |
| C29 | C30 | C31 | 107.0° | 101.6° |
| C29 | C30 | H301 | 110.9° | 111.0° |
| C29 | C30 | H302 | 110.3° | 111.0° |
| H291 | C29 | H292 | 107.0° | 110.8° |
| C31 | C30 | H301 | 110.9° | 111.0° |
| C31 | C30 | H302 | 110.3° | 111.0° |
| C30 | C31 | H311 | 110.2° | 110.3° |
| C30 | C31 | H312 | 109.9° | 110.4° |
| H301 | C30 | H302 | 107.6° | 110.9° |
| H311 | C31 | H312 | 108.5° | 110.4° |
| O32 | C32 | H32 | 106.7° | 109.5° |
| C32 | O32 | H2 | 109.5° | 106.8° |
| C33 | N6 | C48 | 120.2° | 120.0° |
| C33 | N6 | HN6 | 119.9° | 120.0° |
| N6 | C33 | C34 | 111.2° | 109.5° |
| N6 | C33 | C37 | 107.5° | 109.4° |
| N6 | C33 | H33 | 111.1° | 109.5° |
| C48 | N6 | HN6 | 119.9° | 120.0° |
| N6 | C48 | C38 | 115.1° | 120.0° |
| N6 | C48 | O48 | 122.6° | 120.0° |
| C34 | C33 | C37 | 113.4° | 109.5° |
| C34 | C33 | H33 | 104.8° | 109.5° |
| C33 | C34 | C35 | 110.4° | 109.5° |
| C33 | C34 | C36 | 109.1° | 109.5° |
| C33 | C34 | H34 | 109.1° | 109.5° |
| C37 | C33 | H33 | 108.8° | 109.4° |
| C33 | C37 | O37 | 114.6° | 120.0° |
| C35 | C34 | C36 | 109.5° | 109.5° |
| C35 | C34 | H34 | 108.7° | 109.4° |
| C34 | C35 | H351 | 109.4° | 109.5° |
| C34 | C35 | H352 | 109.5° | 109.5° |
| C34 | C35 | H353 | 109.5° | 109.5° |
| C36 | C34 | H34 | 110.1° | 109.5° |
| C34 | C36 | H361 | 109.4° | 109.5° |
| C34 | C36 | H362 | 109.5° | 109.4° |
| C34 | C36 | H363 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H351 | C35 | H353 | 109.5° | 109.4° |
| H352 | C35 | H353 | 109.5° | 109.5° |
| H361 | C36 | H362 | 109.5° | 109.5° |
| H361 | C36 | H363 | 109.4° | 109.5° |
| H362 | C36 | H363 | 109.4° | 109.4° |
| C38 | N7 | C49 | 121.8° | 120.0° |
| C38 | N7 | HN7 | 119.1° | 120.0° |
| N7 | C38 | C39 | 109.5° | 109.5° |
| N7 | C38 | C48 | 107.3° | 109.5° |
| N7 | C38 | H38 | 110.9° | 109.5° |
| C49 | N7 | HN7 | 119.1° | 120.0° |
| N7 | C49 | O49 | 123.6° | 120.0° |
| N7 | C49 | C50 | 114.2° | 120.0° |
| C39 | C38 | C48 | 109.8° | 109.5° |
| C39 | C38 | H38 | 108.5° | 109.4° |
| C38 | C39 | C40 | 107.2° | 109.5° |
| C38 | C39 | H391 | 110.8° | 109.4° |
| C38 | C39 | H392 | 110.3° | 109.5° |
| C48 | C38 | H38 | 110.7° | 109.5° |
| C38 | C48 | O48 | 122.2° | 120.0° |
| C40 | C39 | H391 | 110.8° | 109.5° |
| C40 | C39 | H392 | 110.2° | 109.5° |
| C39 | C40 | C41 | 129.9° | 126.5° |
| C39 | C40 | C43 | 123.5° | 126.5° |
| H391 | C39 | H392 | 107.7° | 109.5° |
| C41 | C40 | C43 | 106.6° | 107.0° |
| C40 | C41 | N8 | 110.8° | 110.0° |
| C40 | C41 | H41 | 124.6° | 125.0° |
| C40 | C43 | C42 | 106.4° | 106.1° |
| C40 | C43 | C44 | 131.8° | 134.0° |
| N8 | C41 | H41 | 124.6° | 125.0° |
| C41 | N8 | C42 | 107.9° | 109.8° |
| C41 | N8 | HN8 | 126.1° | 125.1° |
| C42 | N8 | HN8 | 126.0° | 125.1° |
| N8 | C42 | C43 | 108.3° | 107.2° |
| N8 | C42 | C47 | 131.7° | 133.5° |
| C43 | C42 | C47 | 120.0° | 119.4° |
| C42 | C43 | C44 | 121.8° | 119.9° |
| C42 | C47 | C46 | 118.6° | 119.8° |
| C42 | C47 | H47 | 120.7° | 120.2° |
| C43 | C44 | C45 | 116.9° | 119.8° |
| C43 | C44 | H44 | 121.6° | 120.1° |
| C45 | C44 | H44 | 121.6° | 120.1° |
| C44 | C45 | C46 | 120.7° | 120.5° |
| C44 | C45 | H45 | 119.6° | 119.8° |
| C46 | C45 | H45 | 119.6° | 119.7° |
| C45 | C46 | C47 | 122.0° | 120.6° |
| C45 | C46 | H46 | 119.0° | 119.7° |
| C47 | C46 | H46 | 119.0° | 119.7° |
| C46 | C47 | H47 | 120.7° | 120.1° |
| O49 | C49 | C50 | 122.1° | 120.0° |
| C49 | C50 | H501 | 109.4° | 109.4° |
| C49 | C50 | H502 | 109.4° | 109.5° |
| C49 | C50 | H503 | 109.5° | 109.5° |
| H501 | C50 | H502 | 109.5° | 109.4° |
| H501 | C50 | H503 | 109.5° | 109.5° |
| H502 | C50 | H503 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.3° | 179.9° |
| O1 | C1 | C2 | H21 | 53.0° | 180.0° |
| O1 | C1 | C2 | H22A | 173.0° | 60.0° |
| O1 | C1 | C2 | H23A | 67.0° | 60.1° |
| O1 | C1 | N1 | C3 | 10.7° | 0.0° |
| O1 | C1 | N1 | HN1 | 169.2° | 179.9° |
| C1 | C2 | H21 | H22A | 120.0° | 120.0° |
| C1 | C2 | H21 | H23A | 120.0° | 120.0° |
| C1 | C2 | H22A | H23A | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 170.0° | 180.0° |
| C2 | C1 | N1 | HN1 | 10.0° | 0.0° |
| N1 | C1 | C2 | H21 | 126.3° | 0.0° |
| N1 | C1 | C2 | H22A | 6.3° | 120.0° |
| N1 | C1 | C2 | H23A | 113.7° | 120.0° |
| C1 | N1 | C3 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C3 | C4 | 142.2° | 60.0° |
| C1 | N1 | C3 | C13 | 97.5° | 60.0° |
| C1 | N1 | C3 | H3 | 22.1° | 180.0° |
| H21 | C2 | H22A | H23A | 120.0° | 119.9° |
| N1 | C3 | C4 | C13 | 122.2° | 120.0° |
| N1 | C3 | C4 | H3 | 118.1° | 120.0° |
| N1 | C3 | C13 | H3 | 118.0° | 120.0° |
| N1 | C3 | C4 | C5 | 73.8° | 65.0° |
| N1 | C3 | C4 | H41A | 167.0° | 55.0° |
| N1 | C3 | C4 | H42 | 46.2° | 175.0° |
| N1 | C3 | C13 | O13 | 51.5° | 20.0° |
| N1 | C3 | C13 | N3 | 129.0° | 160.0° |
| HN1 | N1 | C3 | C4 | 37.7° | 120.0° |
| HN1 | N1 | C3 | C13 | 82.5° | 120.0° |
| HN1 | N1 | C3 | H3 | 157.8° | 0.0° |
| C4 | C3 | C13 | H3 | 120.2° | 120.0° |
| C3 | C4 | C5 | H41A | 119.2° | 120.0° |
| C3 | C4 | C5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41A | H42 | 119.5° | 120.0° |
| C3 | C4 | C5 | C6 | 114.3° | 95.0° |
| C3 | C4 | C5 | C8 | 66.1° | 84.7° |
| C4 | C3 | C13 | O13 | 70.3° | 100.0° |
| C4 | C3 | C13 | N3 | 109.2° | 80.0° |
| C13 | C3 | C4 | C5 | 164.0° | 175.0° |
| C13 | C3 | C4 | H41A | 44.8° | 65.0° |
| C13 | C3 | C4 | H42 | 76.0° | 55.0° |
| C3 | C13 | O13 | N3 | 179.4° | 180.0° |
| C3 | C13 | N3 | C14 | 175.5° | 180.0° |
| C3 | C13 | N3 | HN3 | 4.5° | 0.0° |
| H3 | C3 | C4 | C5 | 44.3° | 55.0° |
| H3 | C3 | C4 | H41A | 74.9° | 175.0° |
| H3 | C3 | C4 | H42 | 164.3° | 65.0° |
| H3 | C3 | C13 | O13 | 169.5° | 140.0° |
| H3 | C3 | C13 | N3 | 11.0° | 40.0° |
| C5 | C4 | H41A | H42 | 119.5° | 120.1° |
| C4 | C5 | C6 | C8 | 179.7° | 179.8° |
| C4 | C5 | C6 | N2 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 0.3° | 0.0° |
| C4 | C5 | C8 | C7 | 179.8° | 179.9° |
| C4 | C5 | C8 | C9 | 0.3° | 0.7° |
| H41A | C4 | C5 | C6 | 126.5° | 145.0° |
| H41A | C4 | C5 | C8 | 53.1° | 35.3° |
| H42 | C4 | C5 | C6 | 5.7° | 25.0° |
| H42 | C4 | C5 | C8 | 173.9° | 155.3° |
| C5 | C6 | N2 | H6 | 180.0° | 180.0° |
| C5 | C6 | N2 | C7 | 0.2° | 0.0° |
| C5 | C6 | N2 | HN2 | 179.8° | 180.0° |
| C6 | C5 | C8 | C7 | 0.2° | 0.4° |
| C6 | C5 | C8 | C9 | 179.9° | 179.5° |
| C8 | C5 | C6 | N2 | 0.0° | 0.2° |
| C8 | C5 | C6 | H6 | 180.0° | 179.8° |
| C5 | C8 | C7 | N2 | 0.3° | 0.3° |
| C5 | C8 | C7 | C9 | 179.9° | 179.3° |
| C5 | C8 | C7 | C12 | 179.8° | 179.8° |
| C5 | C8 | C9 | C10 | 179.8° | 179.6° |
| C5 | C8 | C9 | H9 | 0.3° | 0.6° |
| C6 | N2 | C7 | HN2 | 180.0° | 180.0° |
| C6 | N2 | C7 | C8 | 0.3° | 0.2° |
| C6 | N2 | C7 | C12 | 179.8° | 180.0° |
| H6 | C6 | N2 | C7 | 179.8° | 180.0° |
| H6 | C6 | N2 | HN2 | 0.2° | 0.0° |
| N2 | C7 | C8 | C12 | 179.9° | 179.8° |
| N2 | C7 | C8 | C9 | 179.8° | 179.7° |
| N2 | C7 | C12 | C11 | 179.9° | 180.0° |
| N2 | C7 | C12 | H12 | 0.1° | 0.0° |
| HN2 | N2 | C7 | C8 | 179.7° | 179.8° |
| HN2 | N2 | C7 | C12 | 0.2° | 0.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.5° |
| C7 | C8 | C9 | H9 | 179.9° | 179.7° |
| C8 | C7 | C12 | C11 | 0.1° | 0.2° |
| C8 | C7 | C12 | H12 | 179.9° | 179.8° |
| C12 | C7 | C8 | C9 | 0.1° | 0.5° |
| C7 | C12 | C11 | C10 | 0.2° | 0.1° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C7 | C12 | C11 | H11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C9 | C10 | C11 | H11 | 179.8° | 179.9° |
| H9 | C9 | C10 | C11 | 180.0° | 180.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.8° | 179.9° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| H11 | C11 | C12 | H12 | 0.3° | 0.1° |
| O13 | C13 | N3 | C14 | 5.0° | 0.0° |
| O13 | C13 | N3 | HN3 | 175.0° | 180.0° |
| C13 | N3 | C14 | HN3 | 180.0° | 180.0° |
| C13 | N3 | C14 | C15 | 102.6° | 85.0° |
| C13 | N3 | C14 | C18 | 133.5° | 155.0° |
| C13 | N3 | C14 | H14 | 13.7° | 35.0° |
| N3 | C14 | C15 | C18 | 122.0° | 120.0° |
| N3 | C14 | C15 | H14 | 118.4° | 120.0° |
| N3 | C14 | C18 | H14 | 118.8° | 120.0° |
| N3 | C14 | C15 | C16 | 174.1° | 66.5° |
| N3 | C14 | C15 | C17 | 63.2° | 53.5° |
| N3 | C14 | C15 | H15 | 55.0° | 173.5° |
| N3 | C14 | C18 | O18 | 79.1° | 10.3° |
| N3 | C14 | C18 | N4 | 100.8° | 169.6° |
| HN3 | N3 | C14 | C15 | 77.4° | 95.0° |
| HN3 | N3 | C14 | C18 | 46.5° | 25.0° |
| HN3 | N3 | C14 | H14 | 166.3° | 145.0° |
| C15 | C14 | C18 | H14 | 116.4° | 120.0° |
| C14 | C15 | C16 | C17 | 120.4° | 120.0° |
| C14 | C15 | C16 | H15 | 121.4° | 120.0° |
| C14 | C15 | C17 | H15 | 121.4° | 120.1° |
| C14 | C15 | C16 | H161 | 43.5° | 178.0° |
| C14 | C15 | C16 | H162 | 76.5° | 58.1° |
| C14 | C15 | C16 | H163 | 163.5° | 61.9° |
| C14 | C15 | C17 | H171 | 88.8° | 60.0° |
| C14 | C15 | C17 | H172 | 31.3° | 60.1° |
| C14 | C15 | C17 | H173 | 151.3° | 180.0° |
| C15 | C14 | C18 | O18 | 45.7° | 109.7° |
| C15 | C14 | C18 | N4 | 134.4° | 70.4° |
| C18 | C14 | C15 | C16 | 52.1° | 173.5° |
| C18 | C14 | C15 | C17 | 174.8° | 66.5° |
| C18 | C14 | C15 | H15 | 67.0° | 53.5° |
| C14 | C18 | O18 | N4 | 180.0° | 179.9° |
| C14 | C18 | N4 | C19 | 173.6° | 173.7° |
| C14 | C18 | N4 | HN4 | 6.4° | 6.3° |
| H14 | C14 | C15 | C16 | 67.5° | 53.5° |
| H14 | C14 | C15 | C17 | 55.2° | 173.4° |
| H14 | C14 | C15 | H15 | 173.4° | 66.5° |
| H14 | C14 | C18 | O18 | 162.1° | 130.3° |
| H14 | C14 | C18 | N4 | 17.9° | 49.6° |
| C16 | C15 | C17 | H15 | 119.0° | 119.9° |
| C15 | C16 | H161 | H162 | 120.0° | 119.9° |
| C15 | C16 | H161 | H163 | 120.0° | 120.1° |
| C15 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | C15 | C17 | H171 | 151.7° | 60.0° |
| C16 | C15 | C17 | H172 | 88.3° | 179.9° |
| C16 | C15 | C17 | H173 | 31.7° | 60.0° |
| C17 | C15 | C16 | H161 | 76.9° | 62.0° |
| C17 | C15 | C16 | H162 | 163.0° | 178.0° |
| C17 | C15 | C16 | H163 | 43.1° | 58.1° |
| C15 | C17 | H171 | H172 | 120.0° | 120.0° |
| C15 | C17 | H171 | H173 | 120.0° | 120.0° |
| C15 | C17 | H172 | H173 | 120.0° | 120.0° |
| H15 | C15 | C16 | H161 | 164.9° | 58.0° |
| H15 | C15 | C16 | H162 | 44.9° | 62.0° |
| H15 | C15 | C16 | H163 | 75.1° | 178.1° |
| H15 | C15 | C17 | H171 | 32.6° | 179.9° |
| H15 | C15 | C17 | H172 | 152.7° | 60.0° |
| H15 | C15 | C17 | H173 | 87.3° | 59.9° |
| H161 | C16 | H162 | H163 | 120.0° | 120.1° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| O18 | C18 | N4 | C19 | 6.4° | 6.3° |
| O18 | C18 | N4 | HN4 | 173.6° | 173.7° |
| C18 | N4 | C19 | HN4 | 180.0° | 180.0° |
| C18 | N4 | C19 | C20 | 127.3° | 85.0° |
| C18 | N4 | C19 | C27 | 113.2° | 155.0° |
| C18 | N4 | C19 | H19 | 8.5° | 35.0° |
| N4 | C19 | C20 | C27 | 112.6° | 120.0° |
| N4 | C19 | C20 | H19 | 125.0° | 120.0° |
| N4 | C19 | C27 | H19 | 124.6° | 120.0° |
| N4 | C19 | C20 | C21 | 64.2° | 65.7° |
| N4 | C19 | C20 | H201 | 176.3° | 54.4° |
| N4 | C19 | C20 | H202 | 55.8° | 174.3° |
| N4 | C19 | C27 | O27 | 78.4° | 177.5° |
| N4 | C19 | C27 | C32 | 163.2° | 62.5° |
| N4 | C19 | C27 | H1 | 41.5° | 57.5° |
| HN4 | N4 | C19 | C20 | 52.6° | 95.0° |
| HN4 | N4 | C19 | C27 | 66.8° | 25.0° |
| HN4 | N4 | C19 | H19 | 171.5° | 145.0° |
| C20 | C19 | C27 | H19 | 119.2° | 120.0° |
| C19 | C20 | C21 | H201 | 119.6° | 120.0° |
| C19 | C20 | C21 | H202 | 120.0° | 119.9° |
| C19 | C20 | H201 | H202 | 119.7° | 119.9° |
| C19 | C20 | C21 | C22 | 103.6° | 90.0° |
| C19 | C20 | C21 | C26 | 76.5° | 90.3° |
| C20 | C19 | C27 | O27 | 37.8° | 57.5° |
| C20 | C19 | C27 | C32 | 80.7° | 177.5° |
| C20 | C19 | C27 | H1 | 157.7° | 62.5° |
| C27 | C19 | C20 | C21 | 176.8° | 174.3° |
| C27 | C19 | C20 | H201 | 63.7° | 65.6° |
| C27 | C19 | C20 | H202 | 56.8° | 54.4° |
| C19 | C27 | O27 | C32 | 120.4° | 120.0° |
| C19 | C27 | O27 | H1 | 117.9° | 120.0° |
| C19 | C27 | C32 | H1 | 117.9° | 120.0° |
| C19 | C27 | O27 | H27 | 149.0° | 60.0° |
| C19 | C27 | C32 | C28 | 82.2° | 179.7° |
| C19 | C27 | C32 | O32 | 157.0° | 59.6° |
| C19 | C27 | C32 | H32 | 38.2° | 60.4° |
| H19 | C19 | C20 | C21 | 60.9° | 54.3° |
| H19 | C19 | C20 | H201 | 58.7° | 174.4° |
| H19 | C19 | C20 | H202 | 179.1° | 65.7° |
| H19 | C19 | C27 | O27 | 157.0° | 62.5° |
| H19 | C19 | C27 | C32 | 38.6° | 57.5° |
| H19 | C19 | C27 | H1 | 83.1° | 177.5° |
| C21 | C20 | H201 | H202 | 119.7° | 120.0° |
| C20 | C21 | C22 | C26 | 179.9° | 179.7° |
| C20 | C21 | C22 | C23 | 179.3° | 180.0° |
| C20 | C21 | C22 | H22 | 0.7° | 0.0° |
| C20 | C21 | C26 | C25 | 179.2° | 179.8° |
| C20 | C21 | C26 | H26 | 0.8° | 0.3° |
| H201 | C20 | C21 | C22 | 136.8° | 30.0° |
| H201 | C20 | C21 | C26 | 43.1° | 149.7° |
| H202 | C20 | C21 | C22 | 16.4° | 150.0° |
| H202 | C20 | C21 | C26 | 163.5° | 29.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.9° | 0.0° |
| C21 | C22 | C23 | H23 | 177.1° | 180.0° |
| C22 | C21 | C26 | C25 | 0.7° | 0.5° |
| C22 | C21 | C26 | H26 | 179.3° | 180.0° |
| C26 | C21 | C22 | C23 | 0.8° | 0.3° |
| C26 | C21 | C22 | H22 | 179.3° | 179.7° |
| C21 | C26 | C25 | C24 | 0.1° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.5° |
| C21 | C26 | C25 | H25 | 179.9° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 3.6° | 0.0° |
| C22 | C23 | C24 | H24 | 176.4° | 179.9° |
| H22 | C22 | C23 | C24 | 177.1° | 180.0° |
| H22 | C22 | C23 | H23 | 2.9° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 2.1° | 0.2° |
| C23 | C24 | C25 | H25 | 177.9° | 180.0° |
| H23 | C23 | C24 | C25 | 176.4° | 180.0° |
| H23 | C23 | C24 | H24 | 3.5° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| H24 | C24 | C25 | C26 | 177.9° | 179.9° |
| H24 | C24 | C25 | H25 | 2.0° | 0.1° |
| H25 | C25 | C26 | H26 | 0.1° | 0.2° |
| O27 | C27 | C32 | H1 | 119.9° | 119.9° |
| O27 | C27 | C32 | C28 | 155.7° | 59.7° |
| O27 | C27 | C32 | O32 | 34.9° | 60.4° |
| O27 | C27 | C32 | H32 | 84.0° | 179.6° |
| C32 | C27 | O27 | H27 | 90.6° | 60.0° |
| C27 | C32 | C28 | N5 | 160.8° | 177.3° |
| C27 | C32 | C28 | C29 | 83.7° | 64.7° |
| C27 | C32 | C28 | O32 | 117.0° | 120.0° |
| C27 | C32 | C28 | H32 | 123.9° | 119.9° |
| C27 | C32 | C28 | H28 | 33.6° | 56.3° |
| C27 | C32 | O32 | H32 | 124.1° | 119.9° |
| C27 | C32 | O32 | H2 | 61.3° | 61.4° |
| H1 | C27 | O27 | H27 | 31.0° | 180.0° |
| H1 | C27 | C32 | C28 | 35.7° | 60.3° |
| H1 | C27 | C32 | O32 | 85.1° | 179.7° |
| H1 | C27 | C32 | H32 | 156.1° | 59.7° |
| C28 | N5 | C31 | C37 | 176.5° | 179.9° |
| N5 | C28 | C29 | C32 | 114.2° | 119.5° |
| N5 | C28 | C29 | H28 | 127.2° | 119.5° |
| N5 | C28 | C32 | H28 | 127.2° | 121.0° |
| N5 | C28 | C29 | C30 | 25.6° | 22.1° |
| N5 | C28 | C29 | H291 | 95.7° | 96.2° |
| N5 | C28 | C29 | H292 | 145.6° | 140.5° |
| C28 | N5 | C31 | C30 | 15.5° | 24.2° |
| C28 | N5 | C31 | H311 | 105.0° | 94.6° |
| C28 | N5 | C31 | H312 | 135.5° | 143.1° |
| N5 | C28 | C32 | O32 | 82.2° | 62.7° |
| N5 | C28 | C32 | H32 | 36.8° | 57.3° |
| C28 | N5 | C37 | C33 | 155.4° | 179.9° |
| C28 | N5 | C37 | O37 | 26.3° | 0.1° |
| C31 | N5 | C28 | C29 | 24.9° | 1.2° |
| C31 | N5 | C28 | C32 | 100.2° | 118.3° |
| C31 | N5 | C28 | H28 | 141.7° | 120.7° |
| N5 | C31 | C30 | C29 | 0.8° | 37.1° |
| N5 | C31 | C30 | H311 | 120.5° | 118.9° |
| N5 | C31 | C30 | H312 | 120.0° | 118.8° |
| N5 | C31 | C30 | H301 | 121.8° | 155.2° |
| N5 | C31 | C30 | H302 | 119.2° | 81.0° |
| N5 | C31 | H311 | H312 | 120.4° | 122.3° |
| C31 | N5 | C37 | C33 | 28.6° | 0.0° |
| C31 | N5 | C37 | O37 | 149.7° | 180.0° |
| C37 | N5 | C28 | C29 | 152.1° | 178.9° |
| C37 | N5 | C28 | C32 | 82.8° | 61.6° |
| C37 | N5 | C28 | H28 | 35.3° | 59.4° |
| C37 | N5 | C31 | C30 | 161.0° | 155.9° |
| C37 | N5 | C31 | H311 | 78.5° | 85.3° |
| C37 | N5 | C31 | H312 | 41.0° | 37.0° |
| N5 | C37 | C33 | N6 | 77.1° | 180.0° |
| N5 | C37 | C33 | C34 | 159.6° | 60.0° |
| N5 | C37 | C33 | O37 | 178.6° | 180.0° |
| N5 | C37 | C33 | H33 | 43.3° | 60.0° |
| C29 | C28 | C32 | H28 | 117.3° | 121.0° |
| C28 | C29 | C30 | H291 | 121.3° | 118.3° |
| C28 | C29 | C30 | H292 | 120.0° | 118.3° |
| C28 | C29 | H291 | H292 | 120.9° | 123.2° |
| C28 | C29 | C30 | C31 | 16.0° | 35.5° |
| C28 | C29 | C30 | H301 | 137.0° | 153.6° |
| C28 | C29 | C30 | H302 | 104.0° | 82.6° |
| C29 | C28 | C32 | O32 | 33.4° | 55.3° |
| C29 | C28 | C32 | H32 | 152.4° | 175.3° |
| C32 | C28 | C29 | C30 | 88.6° | 141.6° |
| C32 | C28 | C29 | H291 | 150.2° | 23.2° |
| C32 | C28 | C29 | H292 | 31.4° | 100.1° |
| C28 | C32 | O32 | H32 | 120.7° | 120.1° |
| C28 | C32 | O32 | H2 | 53.9° | 58.6° |
| H28 | C28 | C29 | C30 | 152.8° | 97.4° |
| H28 | C28 | C29 | H291 | 31.6° | 144.2° |
| H28 | C28 | C29 | H292 | 87.2° | 20.9° |
| H28 | C28 | C32 | O32 | 150.6° | 176.3° |
| H28 | C28 | C32 | H32 | 90.3° | 63.7° |
| C30 | C29 | H291 | H292 | 120.9° | 123.3° |
| C29 | C30 | C31 | H301 | 121.0° | 118.1° |
| C29 | C30 | C31 | H302 | 120.0° | 118.1° |
| C29 | C30 | H301 | H302 | 120.7° | 123.9° |
| C29 | C30 | C31 | H311 | 121.4° | 81.8° |
| C29 | C30 | C31 | H312 | 119.2° | 155.9° |
| H291 | C29 | C30 | C31 | 105.3° | 82.8° |
| H291 | C29 | C30 | H301 | 15.7° | 35.3° |
| H291 | C29 | C30 | H302 | 134.7° | 159.1° |
| H292 | C29 | C30 | C31 | 136.0° | 153.8° |
| H292 | C29 | C30 | H301 | 103.0° | 88.1° |
| H292 | C29 | C30 | H302 | 16.0° | 35.7° |
| C31 | C30 | H301 | H302 | 120.7° | 123.9° |
| C30 | C31 | H311 | H312 | 120.3° | 122.3° |
| H301 | C30 | C31 | H311 | 117.6° | 36.3° |
| H301 | C30 | C31 | H312 | 1.8° | 86.0° |
| H302 | C30 | C31 | H311 | 1.4° | 160.1° |
| H302 | C30 | C31 | H312 | 120.9° | 37.8° |
| H32 | C32 | O32 | H2 | 174.7° | 178.7° |
| C33 | N6 | C48 | HN6 | 180.0° | 180.0° |
| N6 | C33 | C34 | C37 | 121.3° | 119.9° |
| N6 | C33 | C34 | H33 | 120.1° | 120.1° |
| N6 | C33 | C37 | H33 | 120.4° | 120.1° |
| N6 | C33 | C34 | C35 | 178.9° | 60.1° |
| N6 | C33 | C34 | C36 | 58.6° | 60.0° |
| N6 | C33 | C34 | H34 | 61.7° | 180.0° |
| N6 | C33 | C37 | O37 | 101.6° | 0.0° |
| C33 | N6 | C48 | C38 | 177.2° | 180.0° |
| C33 | N6 | C48 | O48 | 0.5° | 0.0° |
| C48 | N6 | C33 | C34 | 106.4° | 85.0° |
| C48 | N6 | C33 | C37 | 129.0° | 155.0° |
| C48 | N6 | C33 | H33 | 10.0° | 35.0° |
| N6 | C48 | C38 | N7 | 128.6° | 160.0° |
| N6 | C48 | C38 | C39 | 112.4° | 80.0° |
| N6 | C48 | C38 | O48 | 176.7° | 180.0° |
| N6 | C48 | C38 | H38 | 7.4° | 40.0° |
| HN6 | N6 | C33 | C34 | 73.6° | 95.0° |
| HN6 | N6 | C33 | C37 | 51.0° | 25.0° |
| HN6 | N6 | C33 | H33 | 170.0° | 145.0° |
| HN6 | N6 | C48 | C38 | 2.8° | 0.0° |
| HN6 | N6 | C48 | O48 | 179.5° | 180.0° |
| C34 | C33 | C37 | H33 | 116.3° | 120.0° |
| C33 | C34 | C35 | C36 | 120.1° | 120.0° |
| C33 | C34 | C35 | H34 | 119.7° | 120.0° |
| C33 | C34 | C36 | H34 | 119.7° | 120.0° |
| C33 | C34 | C35 | H351 | 120.4° | 180.0° |
| C33 | C34 | C35 | H352 | 119.6° | 60.0° |
| C33 | C34 | C35 | H353 | 0.4° | 60.0° |
| C33 | C34 | C36 | H361 | 134.3° | 60.0° |
| C33 | C34 | C36 | H362 | 105.7° | 179.9° |
| C33 | C34 | C36 | H363 | 14.3° | 60.0° |
| C34 | C33 | C37 | O37 | 21.8° | 120.0° |
| C37 | C33 | C34 | C35 | 59.8° | 180.0° |
| C37 | C33 | C34 | C36 | 179.8° | 60.0° |
| C37 | C33 | C34 | H34 | 59.6° | 60.0° |
| H33 | C33 | C34 | C35 | 58.8° | 60.0° |
| H33 | C33 | C34 | C36 | 61.6° | 179.9° |
| H33 | C33 | C34 | H34 | 178.2° | 59.9° |
| H33 | C33 | C37 | O37 | 138.1° | 120.1° |
| C35 | C34 | C36 | H34 | 119.4° | 120.0° |
| C34 | C35 | H351 | H352 | 120.0° | 120.0° |
| C34 | C35 | H351 | H353 | 120.0° | 120.0° |
| C34 | C35 | H352 | H353 | 120.0° | 120.0° |
| C35 | C34 | C36 | H361 | 13.3° | 180.0° |
| C35 | C34 | C36 | H362 | 133.4° | 59.9° |
| C35 | C34 | C36 | H363 | 106.6° | 60.0° |
| C36 | C34 | C35 | H351 | 119.5° | 60.0° |
| C36 | C34 | C35 | H352 | 0.5° | 180.0° |
| C36 | C34 | C35 | H353 | 120.5° | 60.0° |
| C34 | C36 | H361 | H362 | 120.0° | 120.0° |
| C34 | C36 | H361 | H363 | 120.0° | 120.0° |
| C34 | C36 | H362 | H363 | 120.0° | 120.0° |
| H34 | C34 | C35 | H351 | 0.8° | 60.0° |
| H34 | C34 | C35 | H352 | 120.7° | 60.0° |
| H34 | C34 | C35 | H353 | 119.2° | 180.0° |
| H34 | C34 | C36 | H361 | 106.1° | 60.0° |
| H34 | C34 | C36 | H362 | 14.0° | 60.0° |
| H34 | C34 | C36 | H363 | 134.0° | 180.0° |
| H351 | C35 | H352 | H353 | 120.0° | 120.0° |
| H361 | C36 | H362 | H363 | 120.0° | 120.0° |
| C38 | N7 | C49 | HN7 | 180.0° | 180.0° |
| N7 | C38 | C39 | C48 | 117.7° | 120.0° |
| N7 | C38 | C39 | H38 | 121.2° | 120.0° |
| N7 | C38 | C48 | H38 | 121.2° | 120.0° |
| N7 | C38 | C39 | C40 | 64.4° | 65.0° |
| N7 | C38 | C39 | H391 | 174.7° | 55.0° |
| N7 | C38 | C39 | H392 | 55.6° | 175.0° |
| N7 | C38 | C48 | O48 | 54.8° | 20.0° |
| C38 | N7 | C49 | O49 | 3.6° | 0.0° |
| C38 | N7 | C49 | C50 | 177.6° | 180.0° |
| C49 | N7 | C38 | C39 | 138.5° | 60.0° |
| C49 | N7 | C38 | C48 | 102.3° | 60.0° |
| C49 | N7 | C38 | H38 | 18.8° | 180.0° |
| N7 | C49 | O49 | C50 | 178.8° | 180.0° |
| N7 | C49 | C50 | H501 | 88.7° | 90.0° |
| N7 | C49 | C50 | H502 | 151.3° | 150.0° |
| N7 | C49 | C50 | H503 | 31.2° | 30.0° |
| HN7 | N7 | C38 | C39 | 41.5° | 120.0° |
| HN7 | N7 | C38 | C48 | 77.7° | 120.0° |
| HN7 | N7 | C38 | H38 | 161.2° | 0.0° |
| HN7 | N7 | C49 | O49 | 176.4° | 180.0° |
| HN7 | N7 | C49 | C50 | 2.4° | 0.0° |
| C39 | C38 | C48 | H38 | 119.8° | 120.0° |
| C38 | C39 | C40 | H391 | 120.9° | 120.0° |
| C38 | C39 | C40 | H392 | 120.0° | 120.0° |
| C38 | C39 | H391 | H392 | 120.6° | 120.0° |
| C38 | C39 | C40 | C41 | 106.6° | 95.0° |
| C38 | C39 | C40 | C43 | 72.5° | 84.7° |
| C39 | C38 | C48 | O48 | 64.2° | 100.0° |
| C48 | C38 | C39 | C40 | 178.0° | 175.0° |
| C48 | C38 | C39 | H391 | 57.0° | 65.0° |
| C48 | C38 | C39 | H392 | 62.1° | 55.0° |
| H38 | C38 | C39 | C40 | 56.8° | 55.0° |
| H38 | C38 | C39 | H391 | 64.1° | 175.0° |
| H38 | C38 | C39 | H392 | 176.8° | 65.0° |
| H38 | C38 | C48 | O48 | 176.0° | 140.0° |
| C40 | C39 | H391 | H392 | 120.6° | 120.0° |
| C39 | C40 | C41 | C43 | 179.2° | 179.7° |
| C39 | C40 | C41 | N8 | 179.7° | 179.9° |
| C39 | C40 | C41 | H41 | 0.2° | 0.0° |
| C39 | C40 | C43 | C42 | 179.8° | 179.9° |
| C39 | C40 | C43 | C44 | 0.3° | 0.8° |
| H391 | C39 | C40 | C41 | 132.5° | 145.0° |
| H391 | C39 | C40 | C43 | 48.4° | 35.3° |
| H392 | C39 | C40 | C41 | 13.4° | 25.0° |
| H392 | C39 | C40 | C43 | 167.4° | 155.3° |
| C40 | C41 | N8 | H41 | 180.0° | 180.0° |
| C40 | C41 | N8 | C42 | 0.3° | 0.0° |
| C40 | C41 | N8 | HN8 | 179.7° | 180.0° |
| C41 | C40 | C43 | C42 | 0.5° | 0.4° |
| C41 | C40 | C43 | C44 | 179.6° | 179.5° |
| C43 | C40 | C41 | N8 | 0.5° | 0.2° |
| C43 | C40 | C41 | H41 | 179.5° | 179.8° |
| C40 | C43 | C42 | N8 | 0.3° | 0.4° |
| C40 | C43 | C42 | C44 | 179.9° | 179.3° |
| C40 | C43 | C42 | C47 | 179.7° | 179.8° |
| C40 | C43 | C44 | C45 | 179.7° | 179.7° |
| C40 | C43 | C44 | H44 | 0.3° | 0.7° |
| C41 | N8 | C42 | HN8 | 180.0° | 179.9° |
| C41 | N8 | C42 | C43 | 0.0° | 0.3° |
| C41 | N8 | C42 | C47 | 180.0° | 180.0° |
| H41 | C41 | N8 | C42 | 179.7° | 180.0° |
| H41 | C41 | N8 | HN8 | 0.4° | 0.1° |
| N8 | C42 | C43 | C47 | 180.0° | 179.8° |
| N8 | C42 | C43 | C44 | 179.8° | 179.7° |
| N8 | C42 | C47 | C46 | 179.7° | 179.9° |
| N8 | C42 | C47 | H47 | 0.3° | 0.0° |
| HN8 | N8 | C42 | C43 | 180.0° | 179.8° |
| HN8 | N8 | C42 | C47 | 0.0° | 0.0° |
| C42 | C43 | C44 | C45 | 0.2° | 0.6° |
| C42 | C43 | C44 | H44 | 179.8° | 179.7° |
| C43 | C42 | C47 | C46 | 0.3° | 0.2° |
| C43 | C42 | C47 | H47 | 179.7° | 179.8° |
| C47 | C42 | C43 | C44 | 0.2° | 0.5° |
| C42 | C47 | C46 | C45 | 0.4° | 0.1° |
| C42 | C47 | C46 | H47 | 180.0° | 180.0° |
| C42 | C47 | C46 | H46 | 179.6° | 180.0° |
| C43 | C44 | C45 | H44 | 180.0° | 179.7° |
| C43 | C44 | C45 | C46 | 0.2° | 0.4° |
| C43 | C44 | C45 | H45 | 179.8° | 179.7° |
| C44 | C45 | C46 | H45 | 180.0° | 179.9° |
| C44 | C45 | C46 | C47 | 0.4° | 0.0° |
| C44 | C45 | C46 | H46 | 179.6° | 179.9° |
| H44 | C44 | C45 | C46 | 179.8° | 180.0° |
| H44 | C44 | C45 | H45 | 0.2° | 0.1° |
| C45 | C46 | C47 | H46 | 180.0° | 179.9° |
| C45 | C46 | C47 | H47 | 179.6° | 180.0° |
| H45 | C45 | C46 | C47 | 179.6° | 179.9° |
| H45 | C45 | C46 | H46 | 0.4° | 0.0° |
| H46 | C46 | C47 | H47 | 0.4° | 0.1° |
| O49 | C49 | C50 | H501 | 92.4° | 90.0° |
| O49 | C49 | C50 | H502 | 27.6° | 29.9° |
| O49 | C49 | C50 | H503 | 147.6° | 150.0° |
| C49 | C50 | H501 | H502 | 120.0° | 120.0° |
| C49 | C50 | H501 | H503 | 120.0° | 120.0° |
| C49 | C50 | H502 | H503 | 120.0° | 120.0° |
| H501 | C50 | H502 | H503 | 120.0° | 120.0° |
