1IN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | H11A | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | N3 | sing | 1.47Å | 1.49Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.36Å | |
| O4 | C23 | sing | 1.43Å | 1.43Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | C31 | doub | 1.21Å | 1.23Å | |
| C7 | C4 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | N3 | sing | 1.47Å | 1.47Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | N1 | sing | 1.47Å | 1.45Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | N3 | sing | 1.47Å | 1.47Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | O2 | sing | 1.43Å | 1.42Å | |
| C11 | H11 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C21 | sing | 1.51Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | O3 | doub | 1.21Å | 1.23Å | |
| C21 | N4 | sing | 1.35Å | 1.34Å | |
| C22 | C30 | sing | 1.54Å | 1.55Å | |
| C22 | N4 | sing | 1.46Å | 1.47Å | |
| C22 | C23 | sing | 1.55Å | 1.54Å | |
| C22 | H22 | sing | 1.09Å | 1.12Å | |
| C24 | C23 | sing | 1.55Å | 1.53Å | |
| C24 | C25 | sing | 1.54Å | 1.49Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C27 | C26 | sing | 1.53Å | 1.47Å | |
| C27 | C28 | sing | 1.51Å | 1.45Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C30 | C25 | sing | 1.54Å | 1.53Å | |
| C30 | C29 | sing | 1.53Å | 1.50Å | |
| C30 | H30 | sing | 1.09Å | 1.12Å | |
| C31 | N1 | sing | 1.35Å | 1.36Å | |
| C31 | C26 | sing | 1.51Å | 1.48Å | |
| C32 | C33 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| N2 | C4 | sing | 1.46Å | 1.46Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C5 | H53 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H63 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C23 | H23 | sing | 1.09Å | 1.11Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C29 | H293 | sing | 1.09Å | 1.11Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 107.0° | 108.4° |
| C2 | C1 | H11A | 113.1° | 109.6° |
| C2 | C1 | H12 | 113.2° | 109.6° |
| C1 | C2 | C3 | 108.2° | 109.5° |
| C1 | C2 | N3 | 111.2° | 109.6° |
| C1 | C2 | H2 | 110.3° | 109.4° |
| N1 | C1 | H11A | 113.1° | 109.7° |
| N1 | C1 | H12 | 113.1° | 109.7° |
| C1 | N1 | C9 | 114.2° | 117.9° |
| C1 | N1 | C31 | 122.3° | 121.1° |
| H11A | C1 | H12 | 97.3° | 109.7° |
| C3 | C2 | N3 | 112.7° | 109.4° |
| C3 | C2 | H2 | 108.8° | 109.5° |
| C2 | C3 | O1 | 119.9° | 120.0° |
| C2 | C3 | N2 | 113.7° | 120.0° |
| N3 | C2 | H2 | 105.6° | 109.5° |
| C2 | N3 | C8 | 111.2° | 107.4° |
| C2 | N3 | C10 | 112.5° | 106.7° |
| O1 | C3 | N2 | 126.4° | 120.0° |
| C3 | N2 | C4 | 122.6° | 120.0° |
| C3 | N2 | HN2 | 115.0° | 120.0° |
| C23 | O4 | HO4 | 109.0° | 106.8° |
| O4 | C23 | C22 | 109.1° | 110.9° |
| O4 | C23 | C24 | 109.4° | 110.8° |
| O4 | C23 | H23 | 106.9° | 110.7° |
| O5 | C31 | N1 | 122.7° | 120.0° |
| O5 | C31 | C26 | 118.5° | 120.0° |
| C4 | C7 | H71 | 109.6° | 109.4° |
| C4 | C7 | H72 | 112.2° | 109.5° |
| C4 | C7 | H73 | 112.2° | 109.5° |
| C7 | C4 | N2 | 109.6° | 109.5° |
| C7 | C4 | C5 | 108.9° | 109.4° |
| C7 | C4 | C6 | 111.1° | 109.5° |
| H71 | C7 | H72 | 112.2° | 109.5° |
| H71 | C7 | H73 | 112.2° | 109.5° |
| H72 | C7 | H73 | 98.2° | 109.5° |
| C9 | C8 | N3 | 113.9° | 109.6° |
| C9 | C8 | H81 | 110.6° | 109.4° |
| C9 | C8 | H82 | 110.6° | 109.5° |
| C8 | C9 | N1 | 108.8° | 108.4° |
| C8 | C9 | H91 | 112.5° | 109.7° |
| C8 | C9 | H92 | 112.5° | 109.7° |
| N3 | C8 | H81 | 110.6° | 109.5° |
| N3 | C8 | H82 | 110.6° | 109.4° |
| C8 | N3 | C10 | 113.4° | 106.8° |
| H81 | C8 | H82 | 99.7° | 109.4° |
| N1 | C9 | H91 | 112.5° | 109.7° |
| N1 | C9 | H92 | 112.4° | 109.6° |
| C9 | N1 | C31 | 123.4° | 121.1° |
| H91 | C9 | H92 | 97.9° | 109.8° |
| C11 | C10 | N3 | 106.5° | 109.5° |
| C11 | C10 | H101 | 113.3° | 109.6° |
| C11 | C10 | H102 | 113.3° | 109.5° |
| C10 | C11 | C12 | 112.7° | 109.5° |
| C10 | C11 | O2 | 107.3° | 109.5° |
| C10 | C11 | H11 | 108.4° | 109.5° |
| N3 | C10 | H101 | 113.3° | 109.5° |
| N3 | C10 | H102 | 113.3° | 109.4° |
| H101 | C10 | H102 | 97.2° | 109.5° |
| C12 | C11 | O2 | 108.2° | 109.5° |
| C12 | C11 | H11 | 107.5° | 109.4° |
| C11 | C12 | C13 | 115.7° | 109.5° |
| C11 | C12 | H121 | 109.9° | 109.5° |
| C11 | C12 | H122 | 109.9° | 109.4° |
| O2 | C11 | H11 | 112.9° | 109.5° |
| C11 | O2 | HO2 | 107.3° | 106.8° |
| C13 | C12 | H121 | 110.0° | 109.5° |
| C13 | C12 | H122 | 109.9° | 109.5° |
| C12 | C13 | C14 | 107.6° | 109.5° |
| C12 | C13 | C21 | 111.3° | 109.5° |
| C12 | C13 | H13 | 109.9° | 109.4° |
| H121 | C12 | H122 | 100.3° | 109.4° |
| C14 | C13 | C21 | 110.7° | 109.5° |
| C14 | C13 | H13 | 110.6° | 109.5° |
| C13 | C14 | C15 | 112.8° | 109.5° |
| C13 | C14 | H141 | 111.0° | 109.4° |
| C13 | C14 | H142 | 111.0° | 109.4° |
| C21 | C13 | H13 | 106.8° | 109.5° |
| C13 | C21 | O3 | 121.2° | 120.0° |
| C13 | C21 | N4 | 115.0° | 120.0° |
| C15 | C14 | H141 | 111.0° | 109.5° |
| C15 | C14 | H142 | 111.0° | 109.5° |
| C14 | C15 | C16 | 121.0° | 120.0° |
| C14 | C15 | C20 | 117.8° | 120.0° |
| H141 | C14 | H142 | 99.4° | 109.5° |
| C16 | C15 | C20 | 121.2° | 120.0° |
| C15 | C16 | C17 | 119.3° | 120.0° |
| C15 | C16 | H16 | 120.4° | 120.0° |
| C15 | C20 | C19 | 119.8° | 120.0° |
| C15 | C20 | H20 | 120.3° | 120.0° |
| C17 | C16 | H16 | 120.3° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C20 | C19 | C18 | 119.2° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.1° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C18 | C19 | H19 | 120.8° | 120.0° |
| C19 | C18 | C17 | 120.6° | 120.0° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| O3 | C21 | N4 | 123.8° | 120.0° |
| C21 | N4 | C22 | 121.1° | 120.0° |
| C21 | N4 | HN4 | 115.0° | 120.0° |
| C30 | C22 | N4 | 116.3° | 110.6° |
| C30 | C22 | C23 | 112.0° | 104.1° |
| C30 | C22 | H22 | 103.0° | 110.5° |
| C22 | C30 | C25 | 101.4° | 106.6° |
| C22 | C30 | C29 | 111.9° | 110.0° |
| C22 | C30 | H30 | 113.5° | 110.1° |
| N4 | C22 | C23 | 110.9° | 110.5° |
| N4 | C22 | H22 | 104.4° | 110.5° |
| C22 | N4 | HN4 | 123.9° | 120.0° |
| C23 | C22 | H22 | 109.5° | 110.5° |
| C22 | C23 | C24 | 98.5° | 102.8° |
| C22 | C23 | H23 | 116.5° | 110.7° |
| C23 | C24 | C25 | 108.1° | 104.2° |
| C23 | C24 | H241 | 112.7° | 110.5° |
| C23 | C24 | H242 | 112.8° | 110.5° |
| C24 | C23 | H23 | 116.2° | 110.8° |
| C25 | C24 | H241 | 112.7° | 110.4° |
| C25 | C24 | H242 | 112.6° | 110.4° |
| C24 | C25 | C30 | 108.0° | 106.6° |
| C24 | C25 | H251 | 112.8° | 110.0° |
| C24 | C25 | H252 | 112.8° | 110.0° |
| H241 | C24 | H242 | 97.7° | 110.6° |
| C26 | C27 | C28 | 121.4° | 109.5° |
| C26 | C27 | H271 | 108.0° | 109.5° |
| C26 | C27 | H272 | 108.0° | 109.5° |
| C27 | C26 | C31 | 120.4° | 109.5° |
| C27 | C26 | H261 | 108.3° | 109.5° |
| C27 | C26 | H262 | 108.3° | 109.4° |
| C28 | C27 | H271 | 107.9° | 109.4° |
| C28 | C27 | H272 | 108.0° | 109.5° |
| C27 | C28 | C32 | 119.9° | 120.5° |
| C27 | C28 | C35 | 121.2° | 120.4° |
| H271 | C27 | H272 | 101.9° | 109.5° |
| C25 | C30 | C29 | 110.4° | 110.1° |
| C25 | C30 | H30 | 114.9° | 110.0° |
| C30 | C25 | H251 | 112.8° | 110.0° |
| C30 | C25 | H252 | 112.8° | 110.0° |
| C29 | C30 | H30 | 105.0° | 110.0° |
| C30 | C29 | H291 | 111.9° | 109.5° |
| C30 | C29 | H292 | 111.3° | 109.5° |
| C30 | C29 | H293 | 111.3° | 109.4° |
| N1 | C31 | C26 | 118.8° | 120.0° |
| C31 | C26 | H261 | 108.3° | 109.5° |
| C31 | C26 | H262 | 108.3° | 109.4° |
| C33 | C32 | C28 | 119.9° | 118.5° |
| C33 | C32 | H32 | 120.1° | 120.7° |
| C32 | C33 | C34 | 117.7° | 119.2° |
| C32 | C33 | H33 | 121.0° | 120.4° |
| C28 | C32 | H32 | 120.0° | 120.8° |
| C32 | C28 | C35 | 118.9° | 119.1° |
| C34 | C33 | H33 | 121.3° | 120.4° |
| C33 | C34 | N5 | 120.8° | 120.7° |
| C33 | C34 | H34 | 122.2° | 119.7° |
| N5 | C34 | H34 | 117.1° | 119.6° |
| C34 | N5 | C35 | 122.6° | 121.7° |
| C28 | C35 | N5 | 120.2° | 120.8° |
| C28 | C35 | H35 | 122.4° | 119.6° |
| N5 | C35 | H35 | 117.4° | 119.6° |
| C4 | N2 | HN2 | 122.5° | 120.0° |
| N2 | C4 | C5 | 107.4° | 109.4° |
| N2 | C4 | C6 | 110.6° | 109.5° |
| C5 | C4 | C6 | 109.1° | 109.5° |
| C4 | C5 | H51 | 108.9° | 109.5° |
| C4 | C5 | H52 | 112.4° | 109.4° |
| C4 | C5 | H53 | 112.4° | 109.5° |
| C4 | C6 | H61 | 111.1° | 109.5° |
| C4 | C6 | H62 | 111.6° | 109.5° |
| C4 | C6 | H63 | 111.5° | 109.5° |
| H51 | C5 | H52 | 112.4° | 109.5° |
| H51 | C5 | H53 | 112.4° | 109.5° |
| H52 | C5 | H53 | 98.0° | 109.5° |
| H61 | C6 | H62 | 111.6° | 109.5° |
| H61 | C6 | H63 | 111.6° | 109.5° |
| H62 | C6 | H63 | 98.8° | 109.4° |
| C18 | C17 | H17 | 120.6° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| H251 | C25 | H252 | 97.7° | 110.1° |
| H291 | C29 | H292 | 111.3° | 109.4° |
| H291 | C29 | H293 | 111.3° | 109.4° |
| H292 | C29 | H293 | 99.1° | 109.5° |
| H261 | C26 | H262 | 101.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H11A | 125.3° | 119.7° |
| C2 | C1 | N1 | H12 | 125.3° | 119.7° |
| C2 | C1 | H11A | H12 | 119.1° | 120.4° |
| C1 | C2 | C3 | N3 | 123.3° | 120.1° |
| C1 | C2 | C3 | H2 | 119.9° | 119.9° |
| C1 | C2 | N3 | H2 | 119.7° | 120.0° |
| C1 | C2 | C3 | O1 | 69.1° | 93.2° |
| C1 | C2 | C3 | N2 | 109.7° | 86.7° |
| C1 | C2 | N3 | C8 | 54.2° | 66.8° |
| C2 | C1 | N1 | C9 | 61.3° | 49.0° |
| C1 | C2 | N3 | C10 | 177.3° | 179.0° |
| C2 | C1 | N1 | C31 | 120.7° | 131.0° |
| N1 | C1 | H11A | H12 | 119.0° | 120.6° |
| N1 | C1 | C2 | C3 | 178.1° | 176.0° |
| N1 | C1 | C2 | N3 | 57.7° | 56.0° |
| N1 | C1 | C2 | H2 | 59.2° | 64.0° |
| C1 | N1 | C31 | O5 | 177.8° | 0.1° |
| C1 | N1 | C9 | C8 | 58.1° | 49.0° |
| C1 | N1 | C9 | C31 | 178.0° | 179.9° |
| C1 | N1 | C9 | H91 | 176.6° | 168.7° |
| C1 | N1 | C9 | H92 | 67.2° | 70.7° |
| C1 | N1 | C31 | C26 | 2.5° | 180.0° |
| H11A | C1 | C2 | C3 | 56.6° | 64.3° |
| H11A | C1 | C2 | N3 | 67.6° | 175.7° |
| H11A | C1 | C2 | H2 | 175.5° | 55.7° |
| H11A | C1 | N1 | C9 | 64.0° | 168.7° |
| H11A | C1 | N1 | C31 | 114.1° | 11.3° |
| H12 | C1 | C2 | C3 | 52.9° | 56.2° |
| H12 | C1 | C2 | N3 | 177.1° | 63.8° |
| H12 | C1 | C2 | H2 | 66.0° | 176.2° |
| H12 | C1 | N1 | C9 | 173.4° | 70.7° |
| H12 | C1 | N1 | C31 | 4.6° | 109.3° |
| C3 | C2 | N3 | H2 | 118.7° | 120.0° |
| C2 | C3 | O1 | N2 | 178.6° | 180.0° |
| C3 | C2 | N3 | C8 | 175.8° | 173.1° |
| C3 | C2 | N3 | C10 | 55.7° | 59.0° |
| C2 | C3 | N2 | C4 | 176.9° | 180.0° |
| C2 | C3 | N2 | HN2 | 3.0° | 0.1° |
| N3 | C2 | C3 | O1 | 54.2° | 26.9° |
| N3 | C2 | C3 | N2 | 127.0° | 153.2° |
| C2 | N3 | C8 | C9 | 51.4° | 66.9° |
| C2 | N3 | C8 | C10 | 128.0° | 114.2° |
| C2 | N3 | C8 | H81 | 176.7° | 53.2° |
| C2 | N3 | C8 | H82 | 73.8° | 173.1° |
| C2 | N3 | C10 | C11 | 139.3° | 176.7° |
| C2 | N3 | C10 | H101 | 14.0° | 56.6° |
| C2 | N3 | C10 | H102 | 95.5° | 63.4° |
| H2 | C2 | C3 | O1 | 171.0° | 146.8° |
| H2 | C2 | C3 | N2 | 10.2° | 33.2° |
| H2 | C2 | N3 | C8 | 65.5° | 53.2° |
| H2 | C2 | N3 | C10 | 63.0° | 61.0° |
| O1 | C3 | N2 | C4 | 1.8° | 0.1° |
| O1 | C3 | N2 | HN2 | 178.3° | 180.0° |
| C3 | N2 | C4 | C7 | 59.6° | 179.9° |
| C3 | N2 | C4 | HN2 | 180.0° | 179.9° |
| C3 | N2 | C4 | C5 | 177.7° | 60.1° |
| C3 | N2 | C4 | C6 | 63.3° | 59.9° |
| O4 | C23 | C22 | C30 | 88.1° | 156.3° |
| O4 | C23 | C22 | N4 | 43.7° | 37.6° |
| O4 | C23 | C22 | C24 | 114.0° | 118.4° |
| O4 | C23 | C22 | H23 | 121.0° | 123.2° |
| O4 | C23 | C22 | H22 | 158.3° | 85.0° |
| O4 | C23 | C24 | H23 | 121.1° | 123.2° |
| O4 | C23 | C24 | C25 | 79.4° | 156.4° |
| O4 | C23 | C24 | H241 | 45.9° | 85.0° |
| O4 | C23 | C24 | H242 | 155.4° | 37.8° |
| HO4 | O4 | C23 | C22 | 180.0° | 174.9° |
| HO4 | O4 | C23 | C24 | 73.3° | 61.5° |
| HO4 | O4 | C23 | H23 | 53.3° | 61.8° |
| O5 | C31 | N1 | C9 | 4.4° | 180.0° |
| O5 | C31 | C26 | C27 | 11.5° | 0.0° |
| O5 | C31 | N1 | C26 | 179.7° | 180.0° |
| O5 | C31 | C26 | H261 | 113.7° | 120.1° |
| O5 | C31 | C26 | H262 | 136.7° | 120.0° |
| C4 | C7 | H71 | H72 | 125.3° | 120.0° |
| C4 | C7 | H71 | H73 | 125.3° | 120.0° |
| C4 | C7 | H72 | H73 | 118.1° | 120.0° |
| C7 | C4 | N2 | C5 | 118.2° | 119.9° |
| C7 | C4 | N2 | C6 | 122.8° | 120.0° |
| C7 | C4 | N2 | HN2 | 120.4° | 0.1° |
| C7 | C4 | C5 | C6 | 121.5° | 120.0° |
| C7 | C4 | C5 | H51 | 180.0° | 60.0° |
| C7 | C4 | C5 | H52 | 54.7° | 180.0° |
| C7 | C4 | C5 | H53 | 54.7° | 60.1° |
| C7 | C4 | C6 | H61 | 180.0° | 60.0° |
| C7 | C4 | C6 | H62 | 54.7° | 60.1° |
| C7 | C4 | C6 | H63 | 54.8° | 180.0° |
| H71 | C7 | H72 | H73 | 118.1° | 120.0° |
| H71 | C7 | C4 | N2 | 180.0° | 179.9° |
| H71 | C7 | C4 | C5 | 62.7° | 60.0° |
| H71 | C7 | C4 | C6 | 57.5° | 60.0° |
| H72 | C7 | C4 | N2 | 54.7° | 60.1° |
| H72 | C7 | C4 | C5 | 62.5° | 180.0° |
| H72 | C7 | C4 | C6 | 177.2° | 60.0° |
| H73 | C7 | C4 | N2 | 54.7° | 60.0° |
| H73 | C7 | C4 | C5 | 171.9° | 60.0° |
| H73 | C7 | C4 | C6 | 67.8° | 180.0° |
| C9 | C8 | N3 | H81 | 125.3° | 120.1° |
| C9 | C8 | N3 | H82 | 125.3° | 120.1° |
| C9 | C8 | H81 | H82 | 116.4° | 119.9° |
| C8 | C9 | N1 | H91 | 125.3° | 119.7° |
| C8 | C9 | N1 | H92 | 125.3° | 119.7° |
| C8 | C9 | H91 | H92 | 118.4° | 120.6° |
| C9 | C8 | N3 | C10 | 179.5° | 179.0° |
| C8 | C9 | N1 | C31 | 123.9° | 131.0° |
| N3 | C8 | H81 | H82 | 116.5° | 119.9° |
| N3 | C8 | C9 | N1 | 51.7° | 56.0° |
| N3 | C8 | C9 | H91 | 177.0° | 175.7° |
| N3 | C8 | C9 | H92 | 73.6° | 63.7° |
| C8 | N3 | C10 | C11 | 93.4° | 68.7° |
| C8 | N3 | C10 | H101 | 141.4° | 171.1° |
| C8 | N3 | C10 | H102 | 31.8° | 51.2° |
| H81 | C8 | C9 | N1 | 177.0° | 64.1° |
| H81 | C8 | C9 | H91 | 57.8° | 55.6° |
| H81 | C8 | C9 | H92 | 51.7° | 176.3° |
| H81 | C8 | N3 | C10 | 55.3° | 61.0° |
| H82 | C8 | C9 | N1 | 73.6° | 176.0° |
| H82 | C8 | C9 | H91 | 51.7° | 64.2° |
| H82 | C8 | C9 | H92 | 161.1° | 56.4° |
| H82 | C8 | N3 | C10 | 54.2° | 58.9° |
| N1 | C9 | H91 | H92 | 118.3° | 120.5° |
| C9 | N1 | C31 | C26 | 175.4° | 0.0° |
| H91 | C9 | N1 | C31 | 1.4° | 11.2° |
| H92 | C9 | N1 | C31 | 110.8° | 109.3° |
| C11 | C10 | N3 | H101 | 125.2° | 120.1° |
| C11 | C10 | N3 | H102 | 125.2° | 120.0° |
| C11 | C10 | H101 | H102 | 119.3° | 120.0° |
| C10 | C11 | C12 | O2 | 118.5° | 120.1° |
| C10 | C11 | C12 | H11 | 119.3° | 120.0° |
| C10 | C11 | O2 | H11 | 119.3° | 120.0° |
| C10 | C11 | C12 | C13 | 177.3° | 172.5° |
| C10 | C11 | C12 | H121 | 52.0° | 52.4° |
| C10 | C11 | C12 | H122 | 57.4° | 67.5° |
| C10 | C11 | O2 | HO2 | 179.9° | 60.0° |
| N3 | C10 | H101 | H102 | 119.2° | 119.9° |
| N3 | C10 | C11 | C12 | 93.2° | 170.5° |
| N3 | C10 | C11 | O2 | 147.8° | 69.5° |
| N3 | C10 | C11 | H11 | 25.7° | 50.6° |
| H101 | C10 | C11 | C12 | 32.0° | 50.4° |
| H101 | C10 | C11 | O2 | 86.9° | 170.5° |
| H101 | C10 | C11 | H11 | 150.9° | 69.5° |
| H102 | C10 | C11 | C12 | 141.6° | 69.6° |
| H102 | C10 | C11 | O2 | 22.6° | 50.4° |
| H102 | C10 | C11 | H11 | 99.6° | 170.5° |
| C12 | C11 | O2 | H11 | 118.9° | 119.9° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H122 | 115.8° | 119.9° |
| C11 | C12 | C13 | C14 | 168.5° | 66.0° |
| C11 | C12 | C13 | C21 | 70.1° | 174.0° |
| C11 | C12 | C13 | H13 | 47.9° | 54.0° |
| C12 | C11 | O2 | HO2 | 58.2° | 60.0° |
| O2 | C11 | C12 | C13 | 58.8° | 67.5° |
| O2 | C11 | C12 | H121 | 66.4° | 172.5° |
| O2 | C11 | C12 | H122 | 175.9° | 52.6° |
| H11 | C11 | C12 | C13 | 63.4° | 52.5° |
| H11 | C11 | C12 | H121 | 171.4° | 67.5° |
| H11 | C11 | C12 | H122 | 61.9° | 172.6° |
| H11 | C11 | O2 | HO2 | 60.6° | 180.0° |
| C13 | C12 | H121 | H122 | 115.8° | 120.0° |
| C12 | C13 | C14 | C21 | 121.8° | 120.0° |
| C12 | C13 | C14 | H13 | 120.1° | 120.0° |
| C12 | C13 | C21 | H13 | 119.9° | 120.0° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C12 | C13 | C14 | H141 | 54.9° | 59.9° |
| C12 | C13 | C14 | H142 | 54.6° | 60.0° |
| C12 | C13 | C21 | O3 | 41.1° | 82.6° |
| C12 | C13 | C21 | N4 | 138.1° | 97.4° |
| H121 | C12 | C13 | C14 | 43.2° | 174.0° |
| H121 | C12 | C13 | C21 | 164.6° | 54.0° |
| H121 | C12 | C13 | H13 | 77.3° | 66.0° |
| H122 | C12 | C13 | C14 | 66.3° | 54.0° |
| H122 | C12 | C13 | C21 | 55.1° | 66.0° |
| H122 | C12 | C13 | H13 | 173.2° | 174.0° |
| C14 | C13 | C21 | H13 | 120.4° | 120.0° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.2° | 120.0° |
| C13 | C14 | H141 | H142 | 116.8° | 119.9° |
| C13 | C14 | C15 | C16 | 62.9° | 85.2° |
| C13 | C14 | C15 | C20 | 117.7° | 95.1° |
| C14 | C13 | C21 | O3 | 78.5° | 37.4° |
| C14 | C13 | C21 | N4 | 102.3° | 142.6° |
| C21 | C13 | C14 | C15 | 58.0° | 60.0° |
| C21 | C13 | C14 | H141 | 176.7° | 180.0° |
| C21 | C13 | C14 | H142 | 67.2° | 60.0° |
| C13 | C21 | O3 | N4 | 179.2° | 180.0° |
| C13 | C21 | N4 | C22 | 158.2° | 175.0° |
| C13 | C21 | N4 | HN4 | 21.9° | 5.0° |
| H13 | C13 | C14 | C15 | 60.1° | 60.0° |
| H13 | C13 | C14 | H141 | 65.1° | 60.0° |
| H13 | C13 | C14 | H142 | 174.6° | 180.0° |
| H13 | C13 | C21 | O3 | 161.1° | 157.4° |
| H13 | C13 | C21 | N4 | 18.2° | 22.5° |
| C15 | C14 | H141 | H142 | 116.9° | 120.1° |
| C14 | C15 | C16 | C20 | 179.4° | 179.7° |
| C14 | C15 | C16 | C17 | 178.4° | 180.0° |
| C14 | C15 | C16 | H16 | 1.6° | 0.0° |
| C14 | C15 | C20 | C19 | 177.9° | 179.8° |
| C14 | C15 | C20 | H20 | 2.2° | 0.3° |
| H141 | C14 | C15 | C16 | 62.4° | 34.8° |
| H141 | C14 | C15 | C20 | 117.0° | 144.9° |
| H142 | C14 | C15 | C16 | 171.9° | 154.9° |
| H142 | C14 | C15 | C20 | 7.5° | 24.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 1.6° | 0.5° |
| C16 | C15 | C20 | H20 | 178.4° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C20 | C15 | C16 | C17 | 1.0° | 0.3° |
| C20 | C15 | C16 | H16 | 178.9° | 179.7° |
| C15 | C20 | C19 | H20 | 180.0° | 179.5° |
| C15 | C20 | C19 | C18 | 1.3° | 0.5° |
| C15 | C20 | C19 | H19 | 178.7° | 179.7° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| H16 | C16 | C17 | C18 | 179.8° | 180.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 0.5° | 0.3° |
| C20 | C19 | C18 | H18 | 179.5° | 179.9° |
| C18 | C19 | C20 | H20 | 178.7° | 180.0° |
| C19 | C18 | C17 | H18 | 179.9° | 179.9° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 1.3° | 0.2° |
| H19 | C19 | C18 | C17 | 179.5° | 179.9° |
| H19 | C19 | C18 | H18 | 0.5° | 0.0° |
| O3 | C21 | N4 | C22 | 22.6° | 5.0° |
| O3 | C21 | N4 | HN4 | 157.3° | 175.0° |
| C21 | N4 | C22 | C30 | 92.7° | 144.1° |
| C21 | N4 | C22 | HN4 | 179.9° | 179.9° |
| C21 | N4 | C22 | C23 | 137.9° | 101.1° |
| C21 | N4 | C22 | H22 | 20.0° | 21.5° |
| C30 | C22 | N4 | C23 | 129.5° | 114.7° |
| C30 | C22 | N4 | H22 | 112.7° | 122.6° |
| C30 | C22 | C23 | H22 | 113.6° | 118.6° |
| C30 | C22 | C23 | C24 | 26.0° | 37.9° |
| C22 | C30 | C25 | C24 | 13.9° | 0.0° |
| C22 | C30 | C25 | C29 | 118.7° | 119.3° |
| C22 | C30 | C25 | H30 | 122.8° | 119.3° |
| C22 | C30 | C29 | H30 | 123.5° | 121.4° |
| C30 | C22 | N4 | HN4 | 87.3° | 35.8° |
| C30 | C22 | C23 | H23 | 150.9° | 80.4° |
| C22 | C30 | C25 | H251 | 111.4° | 119.2° |
| C22 | C30 | C25 | H252 | 139.1° | 119.3° |
| C22 | C30 | C29 | H291 | 180.0° | 179.3° |
| C22 | C30 | C29 | H292 | 54.8° | 60.7° |
| C22 | C30 | C29 | H293 | 54.8° | 59.3° |
| N4 | C22 | C23 | H22 | 114.7° | 122.6° |
| N4 | C22 | C23 | C24 | 157.7° | 80.8° |
| N4 | C22 | C30 | C25 | 137.4° | 95.1° |
| N4 | C22 | C30 | C29 | 19.8° | 24.2° |
| N4 | C22 | C30 | H30 | 98.9° | 145.6° |
| N4 | C22 | C23 | H23 | 77.4° | 160.8° |
| C22 | C23 | C24 | H23 | 125.2° | 118.3° |
| C22 | C23 | C24 | C25 | 34.4° | 37.9° |
| C22 | C23 | C24 | H241 | 159.6° | 156.6° |
| C22 | C23 | C24 | H242 | 90.9° | 80.7° |
| C23 | C22 | C30 | C25 | 8.4° | 23.6° |
| C23 | C22 | C30 | C29 | 109.2° | 142.9° |
| C23 | C22 | C30 | H30 | 132.2° | 95.7° |
| C23 | C22 | N4 | HN4 | 42.2° | 78.9° |
| H22 | C22 | C23 | C24 | 87.6° | 156.6° |
| H22 | C22 | C30 | C25 | 109.1° | 142.2° |
| H22 | C22 | C30 | C29 | 133.3° | 98.4° |
| H22 | C22 | C30 | H30 | 14.7° | 22.9° |
| H22 | C22 | N4 | HN4 | 160.0° | 158.4° |
| H22 | C22 | C23 | H23 | 37.3° | 38.2° |
| C23 | C24 | C25 | H241 | 125.3° | 118.7° |
| C23 | C24 | C25 | H242 | 125.3° | 118.7° |
| C23 | C24 | H241 | H242 | 118.7° | 122.7° |
| C23 | C24 | C25 | C30 | 32.0° | 23.6° |
| C23 | C24 | C25 | H251 | 93.2° | 95.6° |
| C23 | C24 | C25 | H252 | 157.3° | 142.9° |
| C25 | C24 | H241 | H242 | 118.5° | 122.5° |
| C24 | C25 | C30 | H251 | 125.3° | 119.2° |
| C24 | C25 | C30 | H252 | 125.3° | 119.3° |
| C24 | C25 | C30 | C29 | 132.6° | 119.3° |
| C24 | C25 | C30 | H30 | 108.9° | 119.3° |
| C25 | C24 | C23 | H23 | 159.6° | 80.3° |
| C24 | C25 | H251 | H252 | 118.7° | 121.4° |
| H241 | C24 | C25 | C30 | 157.3° | 142.3° |
| H241 | C24 | C23 | H23 | 75.2° | 38.3° |
| H241 | C24 | C25 | H251 | 32.1° | 23.0° |
| H241 | C24 | C25 | H252 | 77.4° | 98.5° |
| H242 | C24 | C25 | C30 | 93.2° | 95.1° |
| H242 | C24 | C23 | H23 | 34.3° | 161.0° |
| H242 | C24 | C25 | H251 | 141.5° | 145.7° |
| H242 | C24 | C25 | H252 | 32.0° | 24.2° |
| C26 | C27 | C28 | H271 | 125.3° | 120.0° |
| C26 | C27 | C28 | H272 | 125.3° | 120.0° |
| C26 | C27 | H271 | H272 | 113.6° | 120.0° |
| C27 | C26 | C31 | N1 | 168.2° | 180.0° |
| C27 | C26 | C31 | H261 | 125.2° | 120.1° |
| C27 | C26 | C31 | H262 | 125.2° | 120.0° |
| C26 | C27 | C28 | C32 | 166.0° | 90.0° |
| C26 | C27 | C28 | C35 | 16.2° | 90.3° |
| C27 | C26 | H261 | H262 | 113.9° | 120.0° |
| C28 | C27 | H271 | H272 | 113.5° | 120.0° |
| C28 | C27 | C26 | C31 | 156.4° | 180.0° |
| C27 | C28 | C32 | C33 | 177.3° | 180.0° |
| C27 | C28 | C32 | C35 | 177.9° | 179.8° |
| C27 | C28 | C32 | H32 | 2.8° | 0.0° |
| C27 | C28 | C35 | N5 | 177.7° | 179.7° |
| C27 | C28 | C35 | H35 | 2.3° | 0.3° |
| C28 | C27 | C26 | H261 | 78.4° | 60.0° |
| C28 | C27 | C26 | H262 | 31.2° | 60.0° |
| H271 | C27 | C26 | C31 | 78.4° | 60.0° |
| H271 | C27 | C28 | C32 | 68.7° | 30.0° |
| H271 | C27 | C28 | C35 | 109.1° | 149.8° |
| H271 | C27 | C26 | H261 | 46.9° | 179.9° |
| H271 | C27 | C26 | H262 | 156.4° | 60.0° |
| H272 | C27 | C26 | C31 | 31.1° | 60.0° |
| H272 | C27 | C28 | C32 | 40.7° | 150.0° |
| H272 | C27 | C28 | C35 | 141.4° | 29.7° |
| H272 | C27 | C26 | H261 | 156.4° | 60.0° |
| H272 | C27 | C26 | H262 | 94.1° | 180.0° |
| C25 | C30 | C29 | H30 | 124.4° | 121.4° |
| C30 | C25 | H251 | H252 | 118.7° | 121.4° |
| C25 | C30 | C29 | H291 | 67.9° | 62.1° |
| C25 | C30 | C29 | H292 | 166.9° | 177.9° |
| C25 | C30 | C29 | H293 | 57.3° | 57.9° |
| C29 | C30 | C25 | H251 | 7.3° | 121.5° |
| C29 | C30 | C25 | H252 | 102.2° | 0.0° |
| C30 | C29 | H291 | H292 | 125.2° | 120.1° |
| C30 | C29 | H291 | H293 | 125.2° | 119.9° |
| C30 | C29 | H292 | H293 | 117.3° | 120.0° |
| H30 | C30 | C25 | H251 | 125.8° | 0.1° |
| H30 | C30 | C25 | H252 | 16.3° | 121.4° |
| H30 | C30 | C29 | H291 | 56.4° | 59.3° |
| H30 | C30 | C29 | H292 | 68.8° | 60.7° |
| H30 | C30 | C29 | H293 | 178.3° | 179.3° |
| N1 | C31 | C26 | H261 | 66.5° | 60.0° |
| N1 | C31 | C26 | H262 | 43.0° | 60.0° |
| C31 | C26 | H261 | H262 | 114.0° | 119.9° |
| C33 | C32 | C28 | H32 | 180.0° | 180.0° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | N5 | 1.1° | 0.0° |
| C32 | C33 | C34 | H34 | 179.0° | 180.0° |
| C33 | C32 | C28 | C35 | 0.6° | 0.2° |
| C28 | C32 | C33 | C34 | 0.0° | 0.0° |
| C28 | C32 | C33 | H33 | 180.0° | 180.0° |
| C32 | C28 | C35 | N5 | 0.2° | 0.5° |
| C32 | C28 | C35 | H35 | 179.8° | 180.0° |
| H32 | C32 | C33 | C34 | 179.9° | 180.0° |
| H32 | C32 | C33 | H33 | 0.1° | 0.0° |
| H32 | C32 | C28 | C35 | 179.3° | 179.8° |
| C33 | C34 | N5 | H34 | 179.9° | 180.0° |
| C33 | C34 | N5 | C35 | 1.6° | 0.3° |
| H33 | C33 | C34 | N5 | 178.9° | 180.0° |
| H33 | C33 | C34 | H34 | 1.0° | 0.0° |
| C34 | N5 | C35 | C28 | 1.0° | 0.6° |
| C34 | N5 | C35 | H35 | 179.0° | 180.0° |
| H34 | C34 | N5 | C35 | 178.4° | 179.8° |
| C28 | C35 | N5 | H35 | 180.0° | 179.4° |
| N2 | C4 | C5 | C6 | 119.9° | 120.0° |
| N2 | C4 | C5 | H51 | 61.4° | 60.0° |
| N2 | C4 | C5 | H52 | 63.9° | 60.0° |
| N2 | C4 | C5 | H53 | 173.3° | 180.0° |
| N2 | C4 | C6 | H61 | 58.1° | 60.0° |
| N2 | C4 | C6 | H62 | 176.6° | 179.9° |
| N2 | C4 | C6 | H63 | 67.2° | 60.0° |
| HN2 | N2 | C4 | C5 | 2.2° | 120.0° |
| HN2 | N2 | C4 | C6 | 116.8° | 120.0° |
| C4 | C5 | H51 | H52 | 125.2° | 119.9° |
| C4 | C5 | H51 | H53 | 125.3° | 120.0° |
| C4 | C5 | H52 | H53 | 118.3° | 119.9° |
| C5 | C4 | C6 | H61 | 59.9° | 180.0° |
| C5 | C4 | C6 | H62 | 65.4° | 59.9° |
| C5 | C4 | C6 | H63 | 174.9° | 60.0° |
| C6 | C4 | C5 | H51 | 58.5° | 180.0° |
| C6 | C4 | C5 | H52 | 176.2° | 60.0° |
| C6 | C4 | C5 | H53 | 66.8° | 60.0° |
| C4 | C6 | H61 | H62 | 125.3° | 120.0° |
| C4 | C6 | H61 | H63 | 125.2° | 120.0° |
| C4 | C6 | H62 | H63 | 117.4° | 120.0° |
| H51 | C5 | H52 | H53 | 118.4° | 120.1° |
| H61 | C6 | H62 | H63 | 117.5° | 120.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
| H291 | C29 | H292 | H293 | 117.2° | 120.0° |
