9NU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C17 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.48Å | 1.50Å | |
| C17 | N3 | sing | 1.35Å | 1.35Å | |
| C18 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | N4 | sing | 1.46Å | 1.48Å | |
| N4 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| N4 | C25 | sing | 1.35Å | 1.35Å | Aromatic |
| N5 | C27 | doub | 1.31Å | 1.33Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.35Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C1 | O4 | sing | 1.43Å | 1.44Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| O4 | C28 | sing | 1.43Å | 1.46Å | |
| C28 | C31 | sing | 1.53Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C3 | O | doub | 1.21Å | 1.23Å | |
| C3 | N | sing | 1.35Å | 1.34Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C7 | sing | 1.54Å | 1.52Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.35Å | 1.37Å | |
| C6 | C15 | sing | 1.51Å | 1.53Å | |
| C6 | C5 | sing | 1.55Å | 1.54Å | |
| C15 | N2 | sing | 1.35Å | 1.33Å | |
| C15 | O2 | doub | 1.21Å | 1.23Å | |
| N2 | C16 | sing | 1.47Å | 1.45Å | |
| C8 | O1 | doub | 1.22Å | 1.22Å | |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C9 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | HA | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C17 | C18 | 120.8° | 120.0° |
| O3 | C17 | N3 | 122.3° | 120.1° |
| C18 | C17 | N3 | 117.0° | 120.0° |
| C17 | C18 | C23 | 120.0° | 120.2° |
| C17 | C18 | C19 | 121.7° | 120.2° |
| C17 | N3 | C2 | 122.2° | 120.0° |
| C17 | N3 | H3 | 118.9° | 120.0° |
| C23 | C18 | C19 | 118.3° | 119.7° |
| C18 | C23 | C22 | 120.6° | 119.9° |
| C18 | C23 | H23 | 119.7° | 120.1° |
| C18 | C19 | C20 | 120.6° | 119.9° |
| C18 | C19 | H19 | 119.7° | 120.1° |
| C23 | C22 | C21 | 121.1° | 120.2° |
| C22 | C23 | H23 | 119.6° | 120.1° |
| C23 | C22 | H22 | 119.4° | 119.9° |
| C22 | C21 | C24 | 120.6° | 119.9° |
| C22 | C21 | C20 | 118.2° | 120.3° |
| C21 | C22 | H22 | 119.4° | 119.9° |
| C24 | C21 | C20 | 121.2° | 119.8° |
| C21 | C24 | N4 | 112.5° | 109.5° |
| C21 | C24 | H241 | 108.7° | 109.5° |
| C21 | C24 | H242 | 108.7° | 109.4° |
| C21 | C20 | C19 | 121.0° | 120.1° |
| C21 | C20 | H20 | 119.5° | 119.9° |
| C24 | N4 | N5 | 120.3° | 126.0° |
| C24 | N4 | C25 | 127.9° | 126.0° |
| N4 | C24 | H241 | 108.7° | 109.5° |
| N4 | C24 | H242 | 108.7° | 109.5° |
| N5 | N4 | C25 | 111.8° | 107.9° |
| N4 | N5 | C27 | 104.1° | 108.2° |
| N4 | C25 | C26 | 107.1° | 107.7° |
| N4 | C25 | H25 | 126.4° | 126.1° |
| N5 | C27 | C26 | 112.0° | 108.2° |
| N5 | C27 | H27 | 124.0° | 125.9° |
| C27 | C26 | C25 | 104.9° | 108.0° |
| C26 | C27 | H27 | 124.0° | 125.9° |
| C27 | C26 | H26 | 127.5° | 126.0° |
| C26 | C25 | H25 | 126.4° | 126.1° |
| C25 | C26 | H26 | 127.5° | 126.0° |
| C20 | C19 | H19 | 119.7° | 120.0° |
| C19 | C20 | H20 | 119.5° | 119.9° |
| N3 | C2 | C1 | 110.4° | 109.5° |
| N3 | C2 | C3 | 109.8° | 109.5° |
| C2 | N3 | H3 | 118.9° | 120.0° |
| N3 | C2 | H2 | 104.2° | 109.5° |
| C1 | C2 | C3 | 123.4° | 109.5° |
| C2 | C1 | O4 | 105.5° | 109.5° |
| C2 | C1 | C | 113.6° | 109.5° |
| C1 | C2 | H2 | 103.4° | 109.5° |
| C2 | C1 | H1 | 108.1° | 109.5° |
| C2 | C3 | O | 119.6° | 119.9° |
| C2 | C3 | N | 117.5° | 120.0° |
| C3 | C2 | H2 | 103.5° | 109.4° |
| O4 | C1 | C | 112.0° | 109.5° |
| C1 | O4 | C28 | 121.1° | 114.0° |
| O4 | C1 | H1 | 109.3° | 109.5° |
| C | C1 | H1 | 108.3° | 109.5° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.4° |
| C1 | C | HC3 | 109.5° | 109.5° |
| O4 | C28 | C31 | 114.2° | 109.4° |
| O4 | C28 | C30 | 111.3° | 109.5° |
| O4 | C28 | C29 | 99.4° | 109.5° |
| C31 | C28 | C30 | 110.7° | 109.5° |
| C31 | C28 | C29 | 110.2° | 109.5° |
| C28 | C31 | H311 | 109.5° | 109.4° |
| C28 | C31 | H312 | 109.5° | 109.5° |
| C28 | C31 | H313 | 109.5° | 109.5° |
| C30 | C28 | C29 | 110.6° | 109.5° |
| C28 | C30 | H301 | 109.5° | 109.5° |
| C28 | C30 | H302 | 109.5° | 109.5° |
| C28 | C30 | H303 | 109.5° | 109.4° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C28 | C29 | H292 | 109.5° | 109.4° |
| C28 | C29 | H293 | 109.5° | 109.4° |
| O | C3 | N | 122.8° | 120.1° |
| C3 | N | C4 | 122.9° | 120.0° |
| C3 | N | H | 118.6° | 120.1° |
| N | C4 | C7 | 112.6° | 110.7° |
| N | C4 | C5 | 115.2° | 110.7° |
| C4 | N | H | 118.6° | 119.9° |
| N | C4 | H4 | 110.1° | 110.6° |
| C7 | C4 | C5 | 100.1° | 102.9° |
| C4 | C7 | N1 | 102.8° | 107.3° |
| C7 | C4 | H4 | 109.3° | 110.7° |
| C4 | C7 | H71C | 111.1° | 109.9° |
| C4 | C7 | H72C | 111.1° | 109.9° |
| C4 | C5 | C6 | 103.4° | 101.6° |
| C5 | C4 | H4 | 109.1° | 110.9° |
| C4 | C5 | H51C | 111.0° | 111.0° |
| C4 | C5 | H52C | 111.0° | 111.0° |
| C7 | N1 | C6 | 110.9° | 108.7° |
| C7 | N1 | C8 | 125.2° | 125.6° |
| N1 | C7 | H71C | 111.1° | 109.9° |
| N1 | C7 | H72C | 111.1° | 109.9° |
| C6 | N1 | C8 | 122.8° | 125.7° |
| N1 | C6 | C15 | 111.6° | 110.4° |
| N1 | C6 | C5 | 102.7° | 104.9° |
| N1 | C6 | H6 | 110.0° | 110.3° |
| N1 | C8 | O1 | 121.4° | 120.0° |
| N1 | C8 | C9 | 119.4° | 120.0° |
| C15 | C6 | C5 | 114.0° | 110.4° |
| C6 | C15 | N2 | 115.4° | 120.0° |
| C6 | C15 | O2 | 120.8° | 120.0° |
| C15 | C6 | H6 | 109.3° | 110.3° |
| C6 | C5 | H51C | 111.0° | 111.0° |
| C6 | C5 | H52C | 111.0° | 111.0° |
| C5 | C6 | H6 | 109.1° | 110.5° |
| N2 | C15 | O2 | 123.5° | 120.0° |
| C15 | N2 | C16 | 122.4° | 120.0° |
| C15 | N2 | HA | 118.8° | 120.0° |
| C16 | N2 | HA | 118.8° | 120.0° |
| N2 | C16 | H161 | 109.5° | 109.5° |
| N2 | C16 | H162 | 109.5° | 109.4° |
| N2 | C16 | H163 | 109.4° | 109.4° |
| O1 | C8 | C9 | 119.2° | 120.0° |
| C8 | C9 | C14 | 121.8° | 120.1° |
| C8 | C9 | C10 | 119.5° | 120.2° |
| C14 | C9 | C10 | 118.7° | 119.7° |
| C9 | C14 | C13 | 120.5° | 119.8° |
| C9 | C14 | H14 | 119.7° | 120.1° |
| C9 | C10 | C11 | 120.5° | 119.9° |
| C9 | C10 | H10 | 119.8° | 120.1° |
| C14 | C13 | C12 | 120.3° | 120.2° |
| C13 | C14 | H14 | 119.8° | 120.1° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C12 | C11 | 119.8° | 120.3° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C13 | C12 | H12 | 120.1° | 119.9° |
| C12 | C11 | C10 | 120.3° | 120.1° |
| C11 | C12 | H12 | 120.1° | 119.8° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C11 | C10 | H10 | 119.8° | 120.1° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.4° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.4° |
| HC2 | C | HC3 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.4° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.4° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.4° |
| H302 | C30 | H303 | 109.4° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.4° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.4° | 110.0° |
| H51C | C5 | H52C | 109.5° | 110.9° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C17 | C18 | N3 | 179.6° | 179.6° |
| O3 | C17 | C18 | C23 | 135.4° | 0.1° |
| O3 | C17 | C18 | C19 | 43.7° | 179.7° |
| O3 | C17 | N3 | C2 | 12.8° | 4.9° |
| O3 | C17 | N3 | H3 | 167.2° | 175.0° |
| C17 | C18 | C23 | C19 | 179.1° | 179.8° |
| C17 | C18 | C23 | C22 | 179.0° | 180.0° |
| C17 | C18 | C19 | C20 | 178.6° | 179.7° |
| C18 | C17 | N3 | C2 | 166.8° | 174.7° |
| C18 | C17 | N3 | H3 | 13.2° | 5.4° |
| C17 | C18 | C23 | H23 | 1.0° | 0.0° |
| C17 | C18 | C19 | H19 | 1.4° | 0.0° |
| N3 | C17 | C18 | C23 | 44.3° | 179.7° |
| N3 | C17 | C18 | C19 | 136.7° | 0.1° |
| C17 | N3 | C2 | H3 | 180.0° | 180.0° |
| C17 | N3 | C2 | C1 | 131.2° | 89.7° |
| C17 | N3 | C2 | C3 | 89.5° | 150.3° |
| C17 | N3 | C2 | H2 | 20.8° | 30.4° |
| C18 | C23 | C22 | H23 | 180.0° | 180.0° |
| C18 | C23 | C22 | C21 | 0.6° | 0.0° |
| C23 | C18 | C19 | C20 | 0.4° | 0.5° |
| C23 | C18 | C19 | H19 | 179.6° | 179.7° |
| C18 | C23 | C22 | H22 | 179.4° | 180.0° |
| C19 | C18 | C23 | C22 | 0.0° | 0.2° |
| C18 | C19 | C20 | C21 | 0.2° | 0.5° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C19 | C18 | C23 | H23 | 180.0° | 179.8° |
| C18 | C19 | C20 | H20 | 179.8° | 179.7° |
| C23 | C22 | C21 | H22 | 180.0° | 180.0° |
| C23 | C22 | C21 | C24 | 178.7° | 179.9° |
| C23 | C22 | C21 | C20 | 0.8° | 0.1° |
| C22 | C21 | C24 | C20 | 179.5° | 180.0° |
| C22 | C21 | C24 | N4 | 58.4° | 90.0° |
| C22 | C21 | C20 | C19 | 0.4° | 0.2° |
| C21 | C22 | C23 | H23 | 179.4° | 180.0° |
| C22 | C21 | C24 | H241 | 178.9° | 150.0° |
| C22 | C21 | C24 | H242 | 62.0° | 30.0° |
| C22 | C21 | C20 | H20 | 179.6° | 180.0° |
| C21 | C24 | N4 | H241 | 120.5° | 120.0° |
| C21 | C24 | N4 | H242 | 120.4° | 120.0° |
| C21 | C24 | N4 | N5 | 88.3° | 54.9° |
| C21 | C24 | N4 | C25 | 91.1° | 124.7° |
| C24 | C21 | C20 | C19 | 179.1° | 179.8° |
| C24 | C21 | C22 | H22 | 1.3° | 0.0° |
| C21 | C24 | H241 | H242 | 118.6° | 120.0° |
| C24 | C21 | C20 | H20 | 0.9° | 0.0° |
| C20 | C21 | C24 | N4 | 121.1° | 90.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.8° |
| C21 | C20 | C19 | H19 | 179.8° | 179.7° |
| C20 | C21 | C22 | H22 | 179.2° | 180.0° |
| C20 | C21 | C24 | H241 | 0.6° | 30.0° |
| C20 | C21 | C24 | H242 | 118.5° | 150.0° |
| C24 | N4 | N5 | C25 | 179.5° | 179.7° |
| C24 | N4 | N5 | C27 | 179.2° | 180.0° |
| C24 | N4 | C25 | C26 | 179.5° | 179.8° |
| N4 | C24 | H241 | H242 | 118.6° | 120.0° |
| C24 | N4 | C25 | H25 | 0.5° | 0.1° |
| N4 | N5 | C27 | C26 | 1.1° | 0.0° |
| N5 | N4 | C25 | C26 | 1.1° | 0.4° |
| N5 | N4 | C24 | H241 | 32.1° | 175.0° |
| N5 | N4 | C24 | H242 | 151.2° | 65.0° |
| N5 | N4 | C25 | H25 | 178.9° | 179.8° |
| N4 | N5 | C27 | H27 | 178.9° | 179.9° |
| C25 | N4 | N5 | C27 | 1.4° | 0.3° |
| N4 | C25 | C26 | C27 | 0.4° | 0.4° |
| N4 | C25 | C26 | H25 | 180.0° | 179.8° |
| C25 | N4 | C24 | H241 | 148.5° | 4.7° |
| C25 | N4 | C24 | H242 | 29.4° | 115.3° |
| N4 | C25 | C26 | H26 | 179.6° | 179.8° |
| N5 | C27 | C26 | H27 | 180.0° | 179.9° |
| N5 | C27 | C26 | C25 | 0.5° | 0.3° |
| N5 | C27 | C26 | H26 | 179.5° | 180.0° |
| C27 | C26 | C25 | H26 | 180.0° | 179.7° |
| C27 | C26 | C25 | H25 | 179.6° | 179.8° |
| C25 | C26 | C27 | H27 | 179.5° | 179.8° |
| N3 | C2 | C1 | C3 | 132.7° | 120.0° |
| N3 | C2 | C1 | H2 | 110.9° | 120.0° |
| N3 | C2 | C3 | H2 | 110.7° | 120.0° |
| N3 | C2 | C1 | O4 | 59.5° | 179.5° |
| N3 | C2 | C1 | C | 63.6° | 59.5° |
| N3 | C2 | C3 | O | 157.2° | 6.4° |
| N3 | C2 | C3 | N | 26.2° | 173.6° |
| N3 | C2 | C1 | H1 | 176.3° | 60.5° |
| C1 | C2 | C3 | H2 | 116.4° | 120.0° |
| C2 | C1 | O4 | C | 124.0° | 120.0° |
| C2 | C1 | O4 | H1 | 116.0° | 120.0° |
| C2 | C1 | C | H1 | 120.0° | 120.0° |
| C2 | C1 | O4 | C28 | 119.0° | 127.1° |
| C1 | C2 | C3 | O | 69.9° | 113.6° |
| C1 | C2 | C3 | N | 106.7° | 66.4° |
| C1 | C2 | N3 | H3 | 48.8° | 90.3° |
| C2 | C1 | C | HC1 | 180.0° | 67.4° |
| C2 | C1 | C | HC2 | 60.0° | 172.5° |
| C2 | C1 | C | HC3 | 60.0° | 52.6° |
| C3 | C2 | C1 | O4 | 73.2° | 59.5° |
| C3 | C2 | C1 | C | 163.8° | 60.5° |
| C2 | C3 | O | N | 176.4° | 180.0° |
| C2 | C3 | N | C4 | 177.7° | 175.1° |
| C3 | C2 | N3 | H3 | 90.5° | 29.7° |
| C3 | C2 | C1 | H1 | 43.6° | 179.4° |
| C2 | C3 | N | H | 2.3° | 5.0° |
| O4 | C1 | C | H1 | 120.6° | 120.0° |
| C1 | O4 | C28 | C31 | 57.9° | 63.3° |
| C1 | O4 | C28 | C30 | 68.3° | 176.7° |
| C1 | O4 | C28 | C29 | 175.1° | 56.7° |
| O4 | C1 | C2 | H2 | 170.4° | 60.5° |
| O4 | C1 | C | HC1 | 60.6° | 52.6° |
| O4 | C1 | C | HC2 | 179.4° | 67.5° |
| O4 | C1 | C | HC3 | 59.4° | 172.6° |
| C | C1 | O4 | C28 | 117.0° | 112.9° |
| C | C1 | C2 | H2 | 47.4° | 179.5° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| O4 | C28 | C31 | C30 | 126.5° | 120.0° |
| O4 | C28 | C31 | C29 | 110.8° | 120.0° |
| O4 | C28 | C30 | C29 | 109.5° | 120.0° |
| C28 | O4 | C1 | H1 | 3.0° | 7.1° |
| O4 | C28 | C31 | H311 | 180.0° | 52.7° |
| O4 | C28 | C31 | H312 | 60.0° | 172.6° |
| O4 | C28 | C31 | H313 | 60.0° | 67.4° |
| O4 | C28 | C30 | H301 | 180.0° | 60.0° |
| O4 | C28 | C30 | H302 | 60.0° | 180.0° |
| O4 | C28 | C30 | H303 | 60.0° | 59.9° |
| O4 | C28 | C29 | H291 | 180.0° | 65.4° |
| O4 | C28 | C29 | H292 | 60.0° | 174.6° |
| O4 | C28 | C29 | H293 | 60.0° | 54.6° |
| C31 | C28 | C30 | C29 | 122.4° | 120.0° |
| C28 | C31 | H311 | H312 | 120.0° | 120.0° |
| C28 | C31 | H311 | H313 | 120.0° | 120.0° |
| C28 | C31 | H312 | H313 | 120.0° | 120.0° |
| C31 | C28 | C30 | H301 | 51.9° | 180.0° |
| C31 | C28 | C30 | H302 | 68.1° | 60.0° |
| C31 | C28 | C30 | H303 | 171.9° | 60.1° |
| C31 | C28 | C29 | H291 | 59.8° | 54.5° |
| C31 | C28 | C29 | H292 | 179.8° | 65.5° |
| C31 | C28 | C29 | H293 | 60.2° | 174.5° |
| C30 | C28 | C31 | H311 | 53.5° | 67.3° |
| C30 | C28 | C31 | H312 | 173.5° | 52.6° |
| C30 | C28 | C31 | H313 | 66.5° | 172.6° |
| C28 | C30 | H301 | H302 | 120.0° | 120.0° |
| C28 | C30 | H301 | H303 | 120.0° | 119.9° |
| C28 | C30 | H302 | H303 | 120.0° | 120.0° |
| C30 | C28 | C29 | H291 | 62.9° | 174.5° |
| C30 | C28 | C29 | H292 | 57.1° | 54.5° |
| C30 | C28 | C29 | H293 | 177.2° | 65.5° |
| C29 | C28 | C31 | H311 | 69.1° | 172.7° |
| C29 | C28 | C31 | H312 | 50.8° | 67.4° |
| C29 | C28 | C31 | H313 | 170.8° | 52.6° |
| C29 | C28 | C30 | H301 | 70.5° | 60.0° |
| C29 | C28 | C30 | H302 | 169.5° | 60.0° |
| C29 | C28 | C30 | H303 | 49.6° | 180.0° |
| C28 | C29 | H291 | H292 | 120.0° | 120.0° |
| C28 | C29 | H291 | H293 | 120.0° | 119.9° |
| C28 | C29 | H292 | H293 | 120.0° | 119.9° |
| O | C3 | N | C4 | 1.2° | 4.9° |
| O | C3 | C2 | H2 | 46.5° | 126.4° |
| O | C3 | N | H | 178.8° | 175.0° |
| C3 | N | C4 | H | 180.0° | 180.0° |
| C3 | N | C4 | C7 | 83.8° | 86.4° |
| C3 | N | C4 | C5 | 162.3° | 160.0° |
| N | C3 | C2 | H2 | 136.9° | 53.6° |
| C3 | N | C4 | H4 | 38.5° | 36.7° |
| N | C4 | C7 | C5 | 122.9° | 118.4° |
| N | C4 | C7 | H4 | 122.7° | 123.1° |
| N | C4 | C5 | H4 | 124.4° | 123.2° |
| N | C4 | C7 | N1 | 164.0° | 140.6° |
| N | C4 | C5 | C6 | 164.4° | 153.9° |
| N | C4 | C7 | H71C | 45.1° | 21.2° |
| N | C4 | C7 | H72C | 77.0° | 100.0° |
| N | C4 | C5 | H51C | 76.6° | 88.0° |
| N | C4 | C5 | H52C | 45.4° | 35.8° |
| C7 | C4 | C5 | H4 | 114.6° | 118.4° |
| C4 | C7 | N1 | H71C | 118.9° | 119.4° |
| C4 | C7 | N1 | H72C | 118.9° | 119.4° |
| C4 | C7 | N1 | C6 | 24.7° | 1.0° |
| C4 | C7 | N1 | C8 | 143.5° | 178.8° |
| C7 | C4 | C5 | C6 | 43.4° | 35.5° |
| C7 | C4 | N | H | 96.3° | 93.5° |
| C4 | C7 | H71C | H72C | 123.1° | 121.1° |
| C7 | C4 | C5 | H51C | 162.4° | 153.6° |
| C7 | C4 | C5 | H52C | 75.6° | 82.6° |
| C5 | C4 | C7 | N1 | 41.2° | 22.2° |
| C4 | C5 | C6 | N1 | 28.9° | 37.0° |
| C4 | C5 | C6 | C15 | 149.7° | 155.9° |
| C4 | C5 | C6 | H51C | 119.0° | 118.1° |
| C4 | C5 | C6 | H52C | 119.0° | 118.1° |
| C5 | C4 | N | H | 17.6° | 20.0° |
| C5 | C4 | C7 | H71C | 77.7° | 97.2° |
| C5 | C4 | C7 | H72C | 160.1° | 141.6° |
| C4 | C5 | H51C | H52C | 122.8° | 123.9° |
| C4 | C5 | C6 | H6 | 87.9° | 81.9° |
| C7 | N1 | C6 | C8 | 168.5° | 179.8° |
| C7 | N1 | C6 | C15 | 125.2° | 143.0° |
| C7 | N1 | C6 | C5 | 2.7° | 24.1° |
| C7 | N1 | C8 | O1 | 165.3° | 174.5° |
| C7 | N1 | C8 | C9 | 13.4° | 5.6° |
| N1 | C7 | C4 | H4 | 73.3° | 96.3° |
| N1 | C7 | H71C | H72C | 123.1° | 121.1° |
| C7 | N1 | C6 | H6 | 113.4° | 94.9° |
| N1 | C6 | C15 | C5 | 115.7° | 115.5° |
| N1 | C6 | C15 | H6 | 121.9° | 122.2° |
| N1 | C6 | C5 | H6 | 116.7° | 118.9° |
| N1 | C6 | C15 | N2 | 41.3° | 161.4° |
| N1 | C6 | C15 | O2 | 132.7° | 18.6° |
| C6 | N1 | C8 | O1 | 1.5° | 5.3° |
| C6 | N1 | C8 | C9 | 179.7° | 174.6° |
| C6 | N1 | C7 | H71C | 94.3° | 120.4° |
| C6 | N1 | C7 | H72C | 143.6° | 118.4° |
| N1 | C6 | C5 | H51C | 147.9° | 155.0° |
| N1 | C6 | C5 | H52C | 90.2° | 81.1° |
| C8 | N1 | C6 | C15 | 66.3° | 36.9° |
| C8 | N1 | C6 | C5 | 171.2° | 155.8° |
| N1 | C8 | O1 | C9 | 178.7° | 179.9° |
| N1 | C8 | C9 | C14 | 55.7° | 173.4° |
| N1 | C8 | C9 | C10 | 127.4° | 6.9° |
| C8 | N1 | C7 | H71C | 97.5° | 59.4° |
| C8 | N1 | C7 | H72C | 24.6° | 61.8° |
| C8 | N1 | C6 | H6 | 55.1° | 85.3° |
| C15 | C6 | C5 | H6 | 122.5° | 122.2° |
| C6 | C15 | N2 | O2 | 173.8° | 179.9° |
| C6 | C15 | N2 | C16 | 129.0° | 180.0° |
| C15 | C6 | C5 | H51C | 91.3° | 86.1° |
| C15 | C6 | C5 | H52C | 30.6° | 37.8° |
| C6 | C15 | N2 | HA | 51.0° | 0.1° |
| C5 | C6 | C15 | N2 | 74.4° | 83.1° |
| C5 | C6 | C15 | O2 | 111.6° | 96.9° |
| C6 | C5 | C4 | H4 | 71.2° | 82.9° |
| C6 | C5 | H51C | H52C | 122.8° | 123.9° |
| C15 | N2 | C16 | HA | 180.0° | 180.0° |
| N2 | C15 | C6 | H6 | 163.2° | 39.3° |
| C15 | N2 | C16 | H161 | 180.0° | 180.0° |
| C15 | N2 | C16 | H162 | 60.0° | 60.0° |
| C15 | N2 | C16 | H163 | 60.0° | 60.0° |
| O2 | C15 | N2 | C16 | 44.8° | 0.0° |
| O2 | C15 | C6 | H6 | 10.8° | 140.8° |
| O2 | C15 | N2 | HA | 135.2° | 180.0° |
| N2 | C16 | H161 | H162 | 120.0° | 120.0° |
| N2 | C16 | H161 | H163 | 120.0° | 119.9° |
| N2 | C16 | H162 | H163 | 120.0° | 119.9° |
| O1 | C8 | C9 | C14 | 125.5° | 6.5° |
| O1 | C8 | C9 | C10 | 51.4° | 173.2° |
| C8 | C9 | C14 | C10 | 176.9° | 179.7° |
| C8 | C9 | C14 | C13 | 179.6° | 179.9° |
| C8 | C9 | C10 | C11 | 178.8° | 179.8° |
| C8 | C9 | C14 | H14 | 0.4° | 0.0° |
| C8 | C9 | C10 | H10 | 1.2° | 0.1° |
| C9 | C14 | C13 | H14 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 3.7° | 0.1° |
| C14 | C9 | C10 | C11 | 1.8° | 0.5° |
| C14 | C9 | C10 | H10 | 178.2° | 179.8° |
| C9 | C14 | C13 | H13 | 176.3° | 180.0° |
| C10 | C9 | C14 | C13 | 3.5° | 0.2° |
| C9 | C10 | C11 | C12 | 0.3° | 0.5° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C14 | H14 | 176.5° | 179.7° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 2.1° | 0.1° |
| C14 | C13 | C12 | H12 | 177.8° | 179.9° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.2° |
| C12 | C13 | C14 | H14 | 176.3° | 180.0° |
| C13 | C12 | C11 | H11 | 179.6° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.8° |
| C12 | C11 | C10 | H10 | 179.8° | 179.8° |
| C11 | C12 | C13 | H13 | 177.9° | 180.0° |
| C10 | C11 | C12 | H12 | 179.6° | 179.8° |
| H3 | N3 | C2 | H2 | 159.2° | 149.7° |
| H23 | C23 | C22 | H22 | 0.6° | 0.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.1° |
| H25 | C25 | C26 | H26 | 0.4° | 0.1° |
| H27 | C27 | C26 | H26 | 0.5° | 0.1° |
| H2 | C2 | C1 | H1 | 72.8° | 59.5° |
| H1 | C1 | C | HC1 | 59.9° | 172.6° |
| H1 | C1 | C | HC2 | 60.0° | 52.5° |
| H1 | C1 | C | HC3 | 179.9° | 67.4° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H311 | C31 | H312 | H313 | 120.0° | 120.1° |
| H301 | C30 | H302 | H303 | 120.0° | 120.0° |
| H291 | C29 | H292 | H293 | 120.0° | 120.1° |
| H | N | C4 | H4 | 141.5° | 143.4° |
| H4 | C4 | C7 | H71C | 167.8° | 144.3° |
| H4 | C4 | C7 | H72C | 45.7° | 23.1° |
| H4 | C4 | C5 | H51C | 47.8° | 35.2° |
| H4 | C4 | C5 | H52C | 169.8° | 159.0° |
| H51C | C5 | C6 | H6 | 31.2° | 36.2° |
| H52C | C5 | C6 | H6 | 153.1° | 160.1° |
| HA | N2 | C16 | H161 | 0.0° | 0.0° |
| HA | N2 | C16 | H162 | 120.0° | 120.0° |
| HA | N2 | C16 | H163 | 120.0° | 120.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H14 | C14 | C13 | H13 | 3.7° | 0.1° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H13 | C13 | C12 | H12 | 2.1° | 0.0° |
| H12 | C12 | C11 | H11 | 0.4° | 0.0° |
