L1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C9 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| N1 | C14 | sing | 1.46Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | N2 | sing | 1.47Å | 1.46Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N2 | S2 | sing | 1.65Å | 1.72Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C10 | N3 | sing | 1.35Å | 1.40Å | |
| C10 | C14 | sing | 1.51Å | 1.54Å | |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| N3 | C16 | sing | 1.46Å | 1.51Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | doub | 1.35Å | 1.33Å | Aromatic |
| C11 | S1 | sing | 1.79Å | 1.73Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | N5 | sing | 1.32Å | 1.47Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| S1 | C15 | sing | 1.74Å | 1.78Å | Aromatic |
| N4 | C15 | sing | 1.39Å | 1.41Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å | |
| C15 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.59Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | C29 | sing | 1.53Å | 1.56Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.57Å | |
| C18 | O3 | sing | 1.43Å | 1.39Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C19 | O4 | sing | 1.43Å | 1.39Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | C23 | sing | 1.53Å | 1.54Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | C24 | sing | 1.43Å | 1.43Å | |
| O5 | C27 | sing | 1.43Å | 1.44Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | N6 | sing | 1.47Å | 1.48Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| S2 | N6 | sing | 1.66Å | 1.74Å | |
| S2 | O6 | doub | 1.42Å | 1.42Å | |
| S2 | O7 | doub | 1.42Å | 1.43Å | |
| N6 | C26 | sing | 1.47Å | 1.49Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.56Å | |
| C28 | C33 | sing | 1.53Å | 1.56Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.55Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.50Å | 1.56Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | doub | 1.29Å | 1.57Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | sing | 1.50Å | 1.56Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C3 | C4 | C9 | 119.7° | 120.0° |
| C5 | C4 | C9 | 121.2° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | C9 | C8 | 112.3° | 109.5° |
| C4 | C9 | H91 | 108.5° | 109.5° |
| C4 | C9 | H92 | 107.9° | 109.5° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C7 | N1 | C14 | 120.3° | 120.0° |
| C7 | N1 | HN1 | 119.8° | 120.0° |
| N1 | C7 | C8 | 114.6° | 120.0° |
| N1 | C7 | O1 | 124.1° | 120.0° |
| C14 | N1 | HN1 | 119.9° | 120.0° |
| N1 | C14 | C10 | 107.8° | 109.4° |
| N1 | C14 | C13 | 107.1° | 109.4° |
| N1 | C14 | H14 | 113.9° | 109.5° |
| C8 | C7 | O1 | 121.3° | 120.0° |
| C7 | C8 | C9 | 107.5° | 109.5° |
| C7 | C8 | N2 | 110.1° | 109.5° |
| C7 | C8 | H8 | 110.4° | 109.4° |
| C9 | C8 | N2 | 109.4° | 109.5° |
| C9 | C8 | H8 | 111.0° | 109.5° |
| C8 | C9 | H91 | 108.6° | 109.5° |
| C8 | C9 | H92 | 107.9° | 109.4° |
| N2 | C8 | H8 | 108.5° | 109.5° |
| C8 | N2 | S2 | 119.6° | 120.0° |
| C8 | N2 | HN2 | 106.2° | 120.0° |
| H91 | C9 | H92 | 111.7° | 109.4° |
| S2 | N2 | HN2 | 106.2° | 120.0° |
| N2 | S2 | N6 | 112.3° | 107.4° |
| N2 | S2 | O6 | 105.9° | 105.8° |
| N2 | S2 | O7 | 104.8° | 105.8° |
| N3 | C10 | C14 | 112.6° | 120.0° |
| N3 | C10 | O2 | 126.3° | 120.0° |
| C10 | N3 | C16 | 131.5° | 120.0° |
| C10 | N3 | HN3 | 114.3° | 120.0° |
| C14 | C10 | O2 | 121.1° | 120.0° |
| C10 | C14 | C13 | 114.4° | 109.5° |
| C10 | C14 | H14 | 106.6° | 109.5° |
| C16 | N3 | HN3 | 114.2° | 120.0° |
| N3 | C16 | C17 | 112.8° | 109.4° |
| N3 | C16 | C18 | 106.5° | 109.5° |
| N3 | C16 | H16 | 111.9° | 109.4° |
| C12 | C11 | S1 | 113.1° | 100.7° |
| C12 | C11 | H11 | 123.5° | 129.7° |
| C11 | C12 | C13 | 125.7° | 120.7° |
| C11 | C12 | N5 | 111.3° | 118.5° |
| S1 | C11 | H11 | 123.5° | 129.6° |
| C11 | S1 | C15 | 92.3° | 97.5° |
| C13 | C12 | N5 | 123.0° | 120.8° |
| C12 | C13 | C14 | 114.2° | 109.4° |
| C12 | C13 | H131 | 107.9° | 109.5° |
| C12 | C13 | H132 | 106.9° | 109.5° |
| C12 | N5 | C15 | 115.1° | 121.1° |
| C14 | C13 | H131 | 108.0° | 109.5° |
| C14 | C13 | H132 | 106.9° | 109.5° |
| C13 | C14 | H14 | 107.3° | 109.5° |
| H131 | C13 | H132 | 113.2° | 109.5° |
| S1 | C15 | N4 | 127.2° | 128.9° |
| S1 | C15 | N5 | 108.3° | 102.2° |
| C15 | N4 | HN41 | 110.1° | 120.0° |
| C15 | N4 | HN42 | 124.9° | 120.0° |
| N4 | C15 | N5 | 124.5° | 128.9° |
| HN41 | N4 | HN42 | 124.9° | 119.9° |
| C17 | C16 | C18 | 116.2° | 109.5° |
| C17 | C16 | H16 | 101.2° | 109.4° |
| C16 | C17 | C29 | 119.4° | 109.5° |
| C16 | C17 | H171 | 106.3° | 109.5° |
| C16 | C17 | H172 | 104.0° | 109.5° |
| C18 | C16 | H16 | 108.2° | 109.5° |
| C16 | C18 | C19 | 124.9° | 109.5° |
| C16 | C18 | O3 | 102.3° | 109.5° |
| C16 | C18 | H18 | 103.3° | 109.5° |
| C29 | C17 | H171 | 106.3° | 109.5° |
| C29 | C17 | H172 | 104.0° | 109.5° |
| C17 | C29 | C28 | 117.3° | 109.6° |
| C17 | C29 | C30 | 113.3° | 109.6° |
| C17 | C29 | H29 | 100.3° | 109.6° |
| H171 | C17 | H172 | 117.6° | 109.4° |
| C19 | C18 | O3 | 106.3° | 109.5° |
| C19 | C18 | H18 | 99.1° | 109.5° |
| C18 | C19 | C20 | 107.6° | 109.5° |
| C18 | C19 | O4 | 111.9° | 109.5° |
| C18 | C19 | H19 | 108.5° | 109.5° |
| O3 | C18 | H18 | 122.9° | 109.4° |
| C18 | O3 | HO3 | 109.5° | 106.8° |
| C20 | C19 | O4 | 107.6° | 109.4° |
| C20 | C19 | H19 | 112.8° | 109.5° |
| C19 | C20 | C21 | 119.3° | 109.5° |
| C19 | C20 | H201 | 106.3° | 109.5° |
| C19 | C20 | H202 | 104.0° | 109.5° |
| O4 | C19 | H19 | 108.5° | 109.5° |
| C19 | O4 | HO4 | 109.5° | 106.8° |
| C21 | C20 | H201 | 106.3° | 109.5° |
| C21 | C20 | H202 | 104.0° | 109.5° |
| C20 | C21 | C22 | 108.6° | 109.5° |
| C20 | C21 | C23 | 111.9° | 109.4° |
| C20 | C21 | H21 | 108.1° | 109.5° |
| H201 | C20 | H202 | 117.6° | 109.5° |
| C22 | C21 | C23 | 108.6° | 109.5° |
| C22 | C21 | H21 | 111.5° | 109.5° |
| C21 | C22 | H221 | 109.5° | 109.5° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C21 | C22 | H223 | 109.4° | 109.5° |
| C23 | C21 | H21 | 108.1° | 109.5° |
| C21 | C23 | H231 | 109.5° | 109.4° |
| C21 | C23 | H232 | 109.5° | 109.5° |
| C21 | C23 | H233 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.4° | 109.4° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| C24 | O5 | C27 | 114.4° | 107.7° |
| O5 | C24 | C25 | 109.0° | 109.6° |
| O5 | C24 | H241 | 109.6° | 109.4° |
| O5 | C24 | H242 | 109.7° | 109.4° |
| O5 | C27 | C26 | 109.3° | 109.7° |
| O5 | C27 | H271 | 109.5° | 109.4° |
| O5 | C27 | H272 | 109.5° | 109.4° |
| C25 | C24 | H241 | 109.6° | 109.4° |
| C25 | C24 | H242 | 109.7° | 109.5° |
| C24 | C25 | N6 | 114.6° | 108.1° |
| C24 | C25 | H251 | 107.8° | 109.8° |
| C24 | C25 | H252 | 106.7° | 109.8° |
| H241 | C24 | H242 | 109.1° | 109.4° |
| N6 | C25 | H251 | 107.8° | 109.7° |
| N6 | C25 | H252 | 106.6° | 109.7° |
| C25 | N6 | S2 | 114.0° | 121.3° |
| C25 | N6 | C26 | 110.0° | 117.4° |
| H251 | C25 | H252 | 113.5° | 109.8° |
| N6 | S2 | O6 | 105.4° | 105.7° |
| N6 | S2 | O7 | 108.0° | 105.7° |
| S2 | N6 | C26 | 113.9° | 121.3° |
| O6 | S2 | O7 | 120.5° | 125.4° |
| N6 | C26 | C27 | 112.4° | 108.4° |
| N6 | C26 | H261 | 108.5° | 109.8° |
| N6 | C26 | H262 | 107.9° | 109.4° |
| C27 | C26 | H261 | 108.5° | 109.7° |
| C27 | C26 | H262 | 107.8° | 109.8° |
| C26 | C27 | H271 | 109.5° | 109.6° |
| C26 | C27 | H272 | 109.6° | 109.3° |
| H261 | C26 | H262 | 111.8° | 109.7° |
| H271 | C27 | H272 | 109.3° | 109.4° |
| C29 | C28 | C33 | 113.9° | 108.4° |
| C29 | C28 | H281 | 108.0° | 109.7° |
| C29 | C28 | H282 | 107.0° | 109.7° |
| C28 | C29 | C30 | 108.5° | 108.6° |
| C28 | C29 | H29 | 106.1° | 109.6° |
| C33 | C28 | H281 | 108.0° | 109.6° |
| C33 | C28 | H282 | 107.0° | 109.6° |
| C28 | C33 | C32 | 114.9° | 110.1° |
| C28 | C33 | H331 | 107.7° | 109.4° |
| C28 | C33 | H332 | 106.5° | 109.3° |
| H281 | C28 | H282 | 113.0° | 109.8° |
| C30 | C29 | H29 | 110.8° | 109.7° |
| C29 | C30 | C31 | 110.5° | 110.1° |
| C29 | C30 | H301 | 109.1° | 109.8° |
| C29 | C30 | H302 | 108.9° | 109.1° |
| C31 | C30 | H301 | 109.1° | 109.3° |
| C31 | C30 | H302 | 108.9° | 109.3° |
| C30 | C31 | C32 | 115.7° | 124.1° |
| C30 | C31 | H31 | 122.2° | 117.9° |
| H301 | C30 | H302 | 110.3° | 109.2° |
| C32 | C31 | H31 | 122.1° | 117.9° |
| C31 | C32 | C33 | 115.6° | 124.1° |
| C31 | C32 | H32 | 122.2° | 118.0° |
| C33 | C32 | H32 | 122.2° | 118.0° |
| C32 | C33 | H331 | 107.7° | 109.4° |
| C32 | C33 | H332 | 106.5° | 109.4° |
| H331 | C33 | H332 | 113.8° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.4° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 180.0° | 179.9° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H1 | C1 | C6 | C5 | 180.0° | 180.0° |
| H1 | C1 | C6 | H6 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | C9 | 179.8° | 179.8° |
| H2 | C2 | C3 | C4 | 179.9° | 179.7° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | C9 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C9 | C8 | 91.3° | 90.3° |
| C3 | C4 | C9 | H91 | 148.6° | 149.7° |
| C3 | C4 | C9 | H92 | 27.4° | 29.7° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | C9 | 0.2° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C4 | C9 | C8 | 88.5° | 90.0° |
| C5 | C4 | C9 | H91 | 31.6° | 30.0° |
| C5 | C4 | C9 | H92 | 152.7° | 150.0° |
| C9 | C4 | C5 | C6 | 179.8° | 180.0° |
| C9 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | C9 | C8 | C7 | 169.7° | 175.0° |
| C4 | C9 | C8 | H91 | 120.0° | 120.0° |
| C4 | C9 | C8 | H92 | 118.8° | 120.1° |
| C4 | C9 | C8 | N2 | 70.8° | 65.0° |
| C4 | C9 | C8 | H8 | 48.9° | 55.0° |
| C4 | C9 | H91 | H92 | 118.9° | 120.1° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C7 | N1 | C14 | HN1 | 180.0° | 180.0° |
| N1 | C7 | C8 | O1 | 179.5° | 180.0° |
| N1 | C7 | C8 | C9 | 89.8° | 60.0° |
| N1 | C7 | C8 | N2 | 151.1° | 180.0° |
| N1 | C7 | C8 | H8 | 31.4° | 60.0° |
| C7 | N1 | C14 | C10 | 140.0° | 155.0° |
| C7 | N1 | C14 | C13 | 96.5° | 85.0° |
| C7 | N1 | C14 | H14 | 21.9° | 35.0° |
| C14 | N1 | C7 | C8 | 179.8° | 180.0° |
| C14 | N1 | C7 | O1 | 0.3° | 0.0° |
| N1 | C14 | C10 | N3 | 103.0° | 180.0° |
| N1 | C14 | C10 | C13 | 118.9° | 119.9° |
| N1 | C14 | C10 | H14 | 122.7° | 120.0° |
| N1 | C14 | C10 | O2 | 75.8° | 0.1° |
| N1 | C14 | C13 | C12 | 154.6° | 65.1° |
| N1 | C14 | C13 | H14 | 122.7° | 120.0° |
| N1 | C14 | C13 | H131 | 85.4° | 55.0° |
| N1 | C14 | C13 | H132 | 36.7° | 175.0° |
| HN1 | N1 | C7 | C8 | 0.3° | 0.0° |
| HN1 | N1 | C7 | O1 | 179.7° | 180.0° |
| HN1 | N1 | C14 | C10 | 40.0° | 25.0° |
| HN1 | N1 | C14 | C13 | 83.5° | 95.0° |
| HN1 | N1 | C14 | H14 | 158.0° | 145.0° |
| C7 | C8 | C9 | N2 | 119.5° | 120.0° |
| C7 | C8 | C9 | H8 | 120.8° | 120.0° |
| C7 | C8 | N2 | H8 | 120.9° | 120.0° |
| C7 | C8 | C9 | H91 | 70.3° | 65.0° |
| C7 | C8 | C9 | H92 | 50.9° | 54.9° |
| C7 | C8 | N2 | S2 | 83.0° | 145.0° |
| C7 | C8 | N2 | HN2 | 157.1° | 35.0° |
| O1 | C7 | C8 | C9 | 90.7° | 120.0° |
| O1 | C7 | C8 | N2 | 28.3° | 0.0° |
| O1 | C7 | C8 | H8 | 148.1° | 120.0° |
| C9 | C8 | N2 | H8 | 121.2° | 120.0° |
| C8 | C9 | H91 | H92 | 118.8° | 119.9° |
| C9 | C8 | N2 | S2 | 159.1° | 95.0° |
| C9 | C8 | N2 | HN2 | 39.2° | 85.0° |
| N2 | C8 | C9 | H91 | 49.2° | 55.0° |
| N2 | C8 | C9 | H92 | 170.4° | 174.9° |
| C8 | N2 | S2 | HN2 | 120.0° | 180.0° |
| C8 | N2 | S2 | N6 | 75.4° | 65.0° |
| C8 | N2 | S2 | O6 | 170.0° | 177.6° |
| C8 | N2 | S2 | O7 | 41.6° | 47.5° |
| H8 | C8 | C9 | H91 | 168.9° | 175.1° |
| H8 | C8 | C9 | H92 | 69.9° | 65.0° |
| H8 | C8 | N2 | S2 | 37.9° | 25.1° |
| H8 | C8 | N2 | HN2 | 82.1° | 155.0° |
| N2 | S2 | N6 | C25 | 30.5° | 90.0° |
| N2 | S2 | N6 | O6 | 114.8° | 112.6° |
| N2 | S2 | N6 | O7 | 115.1° | 112.6° |
| N2 | S2 | O6 | O7 | 118.5° | 123.2° |
| N2 | S2 | N6 | C26 | 96.8° | 90.3° |
| HN2 | N2 | S2 | N6 | 44.6° | 115.0° |
| HN2 | N2 | S2 | O6 | 70.0° | 2.4° |
| HN2 | N2 | S2 | O7 | 161.6° | 132.4° |
| N3 | C10 | C14 | O2 | 178.8° | 180.0° |
| C10 | N3 | C16 | HN3 | 180.0° | 180.0° |
| N3 | C10 | C14 | C13 | 138.1° | 60.0° |
| N3 | C10 | C14 | H14 | 19.7° | 60.0° |
| C10 | N3 | C16 | C17 | 48.4° | 85.0° |
| C10 | N3 | C16 | C18 | 80.3° | 155.0° |
| C10 | N3 | C16 | H16 | 161.7° | 35.0° |
| C14 | C10 | N3 | C16 | 178.8° | 180.0° |
| C14 | C10 | N3 | HN3 | 1.1° | 0.0° |
| C10 | C14 | C13 | C12 | 86.1° | 175.0° |
| C10 | C14 | C13 | H14 | 118.0° | 120.0° |
| C10 | C14 | C13 | H131 | 33.9° | 65.0° |
| C10 | C14 | C13 | H132 | 156.0° | 55.0° |
| O2 | C10 | N3 | C16 | 0.1° | 0.0° |
| O2 | C10 | N3 | HN3 | 179.9° | 180.0° |
| O2 | C10 | C14 | C13 | 43.1° | 120.0° |
| O2 | C10 | C14 | H14 | 161.5° | 120.0° |
| N3 | C16 | C17 | C18 | 123.4° | 120.0° |
| N3 | C16 | C17 | H16 | 119.7° | 119.9° |
| N3 | C16 | C18 | H16 | 120.5° | 120.0° |
| N3 | C16 | C17 | C29 | 60.6° | 65.0° |
| N3 | C16 | C17 | H171 | 59.4° | 175.0° |
| N3 | C16 | C17 | H172 | 175.8° | 55.1° |
| N3 | C16 | C18 | C19 | 60.2° | 175.0° |
| N3 | C16 | C18 | O3 | 60.0° | 65.0° |
| N3 | C16 | C18 | H18 | 171.5° | 55.0° |
| HN3 | N3 | C16 | C17 | 131.6° | 95.0° |
| HN3 | N3 | C16 | C18 | 99.7° | 25.0° |
| HN3 | N3 | C16 | H16 | 18.3° | 145.0° |
| C12 | C11 | S1 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | N5 | 179.2° | 179.7° |
| C11 | C12 | C13 | C14 | 93.0° | 125.0° |
| C11 | C12 | C13 | H131 | 27.0° | 5.0° |
| C11 | C12 | C13 | H132 | 149.0° | 115.0° |
| C12 | C11 | S1 | C15 | 0.2° | 0.0° |
| C11 | C12 | N5 | C15 | 0.1° | 0.5° |
| S1 | C11 | C12 | C13 | 179.4° | 180.0° |
| S1 | C11 | C12 | N5 | 0.1° | 0.3° |
| C11 | S1 | C15 | N4 | 179.7° | 180.0° |
| C11 | S1 | C15 | N5 | 0.2° | 0.2° |
| H11 | C11 | C12 | C13 | 0.7° | 0.1° |
| H11 | C11 | C12 | N5 | 179.9° | 179.8° |
| H11 | C11 | S1 | C15 | 179.8° | 180.0° |
| C12 | C13 | C14 | H131 | 120.0° | 120.0° |
| C12 | C13 | C14 | H132 | 117.9° | 120.0° |
| C12 | C13 | H131 | H132 | 118.0° | 120.0° |
| C12 | C13 | C14 | H14 | 31.9° | 55.0° |
| C13 | C12 | N5 | C15 | 179.2° | 179.7° |
| N5 | C12 | C13 | C14 | 86.2° | 55.3° |
| N5 | C12 | C13 | H131 | 153.8° | 175.3° |
| N5 | C12 | C13 | H132 | 31.8° | 64.7° |
| C12 | N5 | C15 | S1 | 0.2° | 0.4° |
| C12 | N5 | C15 | N4 | 179.7° | 179.8° |
| C14 | C13 | H131 | H132 | 118.1° | 120.0° |
| H131 | C13 | C14 | H14 | 151.9° | 175.0° |
| H132 | C13 | C14 | H14 | 86.0° | 65.0° |
| S1 | C15 | N4 | N5 | 180.0° | 179.7° |
| S1 | C15 | N4 | HN41 | 179.9° | 0.0° |
| S1 | C15 | N4 | HN42 | 0.0° | 180.0° |
| C15 | N4 | HN41 | HN42 | 180.0° | 180.0° |
| HN41 | N4 | C15 | N5 | 0.0° | 179.7° |
| HN42 | N4 | C15 | N5 | 180.0° | 0.3° |
| C17 | C16 | C18 | H16 | 112.9° | 120.0° |
| C16 | C17 | C29 | H171 | 120.0° | 120.0° |
| C16 | C17 | C29 | H172 | 115.2° | 120.0° |
| C16 | C17 | H171 | H172 | 115.9° | 120.0° |
| C17 | C16 | C18 | C19 | 66.5° | 65.0° |
| C17 | C16 | C18 | O3 | 173.4° | 55.0° |
| C17 | C16 | C18 | H18 | 44.8° | 175.0° |
| C16 | C17 | C29 | C28 | 23.6° | 175.4° |
| C16 | C17 | C29 | C30 | 104.1° | 65.4° |
| C16 | C17 | C29 | H29 | 137.8° | 55.0° |
| C18 | C16 | C17 | C29 | 176.0° | 175.0° |
| C18 | C16 | C17 | H171 | 64.0° | 55.0° |
| C18 | C16 | C17 | H172 | 60.8° | 65.0° |
| C16 | C18 | C19 | O3 | 118.3° | 120.0° |
| C16 | C18 | C19 | H18 | 113.4° | 120.0° |
| C16 | C18 | O3 | H18 | 115.0° | 120.0° |
| C16 | C18 | C19 | C20 | 179.9° | 180.0° |
| C16 | C18 | C19 | O4 | 62.0° | 60.0° |
| C16 | C18 | C19 | H19 | 57.8° | 60.0° |
| C16 | C18 | O3 | HO3 | 110.7° | 60.0° |
| H16 | C16 | C17 | C29 | 59.1° | 55.0° |
| H16 | C16 | C17 | H171 | 179.2° | 65.1° |
| H16 | C16 | C17 | H172 | 56.1° | 175.0° |
| H16 | C16 | C18 | C19 | 179.4° | 55.0° |
| H16 | C16 | C18 | O3 | 60.5° | 175.0° |
| H16 | C16 | C18 | H18 | 68.1° | 65.0° |
| C29 | C17 | H171 | H172 | 115.9° | 120.0° |
| C17 | C29 | C28 | C30 | 130.0° | 119.8° |
| C17 | C29 | C28 | H29 | 111.0° | 120.4° |
| C17 | C29 | C28 | C33 | 175.8° | 172.9° |
| C17 | C29 | C28 | H281 | 55.8° | 67.4° |
| C17 | C29 | C28 | H282 | 66.1° | 53.2° |
| C17 | C29 | C30 | H29 | 111.8° | 120.4° |
| C17 | C29 | C30 | C31 | 162.2° | 168.9° |
| C17 | C29 | C30 | H301 | 77.8° | 70.7° |
| C17 | C29 | C30 | H302 | 42.6° | 48.9° |
| H171 | C17 | C29 | C28 | 143.6° | 64.6° |
| H171 | C17 | C29 | C30 | 15.9° | 54.6° |
| H171 | C17 | C29 | H29 | 102.2° | 175.0° |
| H172 | C17 | C29 | C28 | 91.6° | 55.4° |
| H172 | C17 | C29 | C30 | 140.7° | 174.6° |
| H172 | C17 | C29 | H29 | 22.6° | 65.0° |
| C19 | C18 | O3 | H18 | 112.7° | 120.0° |
| C18 | C19 | C20 | O4 | 120.7° | 120.0° |
| C18 | C19 | C20 | H19 | 119.6° | 120.1° |
| C18 | C19 | O4 | H19 | 119.7° | 120.0° |
| C18 | C19 | C20 | C21 | 178.1° | 175.0° |
| C18 | C19 | C20 | H201 | 61.9° | 55.0° |
| C18 | C19 | C20 | H202 | 62.9° | 65.0° |
| C19 | C18 | O3 | HO3 | 116.9° | 60.0° |
| C18 | C19 | O4 | HO4 | 117.8° | 60.0° |
| O3 | C18 | C19 | C20 | 61.8° | 60.0° |
| O3 | C18 | C19 | O4 | 179.7° | 180.0° |
| O3 | C18 | C19 | H19 | 60.5° | 60.1° |
| H18 | C18 | C19 | C20 | 66.6° | 59.9° |
| H18 | C18 | C19 | O4 | 51.4° | 60.0° |
| H18 | C18 | C19 | H19 | 171.1° | 180.0° |
| H18 | C18 | O3 | HO3 | 4.2° | 180.0° |
| C20 | C19 | O4 | H19 | 122.3° | 120.0° |
| C19 | C20 | C21 | H201 | 120.0° | 120.0° |
| C19 | C20 | C21 | H202 | 115.3° | 120.0° |
| C19 | C20 | H201 | H202 | 115.9° | 120.0° |
| C19 | C20 | C21 | C22 | 77.8° | 175.0° |
| C19 | C20 | C21 | C23 | 162.3° | 65.0° |
| C19 | C20 | C21 | H21 | 43.3° | 55.0° |
| C20 | C19 | O4 | HO4 | 124.3° | 60.0° |
| O4 | C19 | C20 | C21 | 61.2° | 65.0° |
| O4 | C19 | C20 | H201 | 58.8° | 175.0° |
| O4 | C19 | C20 | H202 | 176.4° | 55.0° |
| H19 | C19 | C20 | C21 | 58.5° | 55.0° |
| H19 | C19 | C20 | H201 | 178.5° | 65.0° |
| H19 | C19 | C20 | H202 | 56.8° | 175.0° |
| H19 | C19 | O4 | HO4 | 2.0° | 180.0° |
| C21 | C20 | H201 | H202 | 116.0° | 120.0° |
| C20 | C21 | C22 | C23 | 121.9° | 120.0° |
| C20 | C21 | C22 | H21 | 119.0° | 120.0° |
| C20 | C21 | C23 | H21 | 119.0° | 120.0° |
| C20 | C21 | C22 | H221 | 83.1° | 180.0° |
| C20 | C21 | C22 | H222 | 36.9° | 60.0° |
| C20 | C21 | C22 | H223 | 156.9° | 60.0° |
| C20 | C21 | C23 | H231 | 174.6° | 60.0° |
| C20 | C21 | C23 | H232 | 65.4° | 180.0° |
| C20 | C21 | C23 | H233 | 54.5° | 60.0° |
| H201 | C20 | C21 | C22 | 162.2° | 65.0° |
| H201 | C20 | C21 | C23 | 42.3° | 55.0° |
| H201 | C20 | C21 | H21 | 76.7° | 175.0° |
| H202 | C20 | C21 | C22 | 37.5° | 55.0° |
| H202 | C20 | C21 | C23 | 82.4° | 175.0° |
| H202 | C20 | C21 | H21 | 158.6° | 65.0° |
| C22 | C21 | C23 | H21 | 121.1° | 120.0° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H223 | 120.0° | 120.0° |
| C21 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | C21 | C23 | H231 | 54.7° | 180.0° |
| C22 | C21 | C23 | H232 | 174.7° | 60.1° |
| C22 | C21 | C23 | H233 | 65.3° | 60.0° |
| C23 | C21 | C22 | H221 | 38.8° | 60.0° |
| C23 | C21 | C22 | H222 | 158.8° | 179.9° |
| C23 | C21 | C22 | H223 | 81.2° | 60.0° |
| C21 | C23 | H231 | H232 | 120.0° | 119.9° |
| C21 | C23 | H231 | H233 | 120.0° | 120.0° |
| C21 | C23 | H232 | H233 | 120.0° | 120.0° |
| H21 | C21 | C22 | H221 | 157.8° | 60.0° |
| H21 | C21 | C22 | H222 | 82.1° | 60.0° |
| H21 | C21 | C22 | H223 | 37.9° | 180.0° |
| H21 | C21 | C23 | H231 | 66.4° | 59.9° |
| H21 | C21 | C23 | H232 | 53.6° | 60.0° |
| H21 | C21 | C23 | H233 | 173.5° | 180.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
| O5 | C24 | C25 | H241 | 120.0° | 120.0° |
| O5 | C24 | C25 | H242 | 120.2° | 120.1° |
| O5 | C24 | H241 | H242 | 120.2° | 119.9° |
| O5 | C24 | C25 | N6 | 52.7° | 55.9° |
| O5 | C24 | C25 | H251 | 67.3° | 63.7° |
| O5 | C24 | C25 | H252 | 170.5° | 175.5° |
| C24 | O5 | C27 | C26 | 59.2° | 68.6° |
| C24 | O5 | C27 | H271 | 60.8° | 171.2° |
| C24 | O5 | C27 | H272 | 179.3° | 51.3° |
| C27 | O5 | C24 | C25 | 57.5° | 68.8° |
| C27 | O5 | C24 | H241 | 177.5° | 171.2° |
| C27 | O5 | C24 | H242 | 62.7° | 51.3° |
| O5 | C27 | C26 | N6 | 54.8° | 55.6° |
| O5 | C27 | C26 | H271 | 120.0° | 120.2° |
| O5 | C27 | C26 | H272 | 120.0° | 120.0° |
| O5 | C27 | C26 | H261 | 174.8° | 175.5° |
| O5 | C27 | C26 | H262 | 64.0° | 63.8° |
| O5 | C27 | H271 | H272 | 120.0° | 119.9° |
| C25 | C24 | H241 | H242 | 120.2° | 120.0° |
| C24 | C25 | N6 | H251 | 120.0° | 119.7° |
| C24 | C25 | N6 | H252 | 117.8° | 119.7° |
| C24 | C25 | H251 | H252 | 117.9° | 120.7° |
| C24 | C25 | N6 | S2 | 179.6° | 132.9° |
| C24 | C25 | N6 | C26 | 50.4° | 46.8° |
| H241 | C24 | C25 | N6 | 172.8° | 175.9° |
| H241 | C24 | C25 | H251 | 52.7° | 56.3° |
| H241 | C24 | C25 | H252 | 69.5° | 64.5° |
| H242 | C24 | C25 | N6 | 67.5° | 64.2° |
| H242 | C24 | C25 | H251 | 172.5° | 176.2° |
| H242 | C24 | C25 | H252 | 50.3° | 55.5° |
| N6 | C25 | H251 | H252 | 117.9° | 120.6° |
| C25 | N6 | S2 | C26 | 127.3° | 179.7° |
| C25 | N6 | S2 | O6 | 84.3° | 22.6° |
| C25 | N6 | S2 | O7 | 145.6° | 157.4° |
| C25 | N6 | C26 | C27 | 50.8° | 46.8° |
| C25 | N6 | C26 | H261 | 170.8° | 166.6° |
| C25 | N6 | C26 | H262 | 67.9° | 72.9° |
| H251 | C25 | N6 | S2 | 59.6° | 107.4° |
| H251 | C25 | N6 | C26 | 69.7° | 72.8° |
| H252 | C25 | N6 | S2 | 62.6° | 13.2° |
| H252 | C25 | N6 | C26 | 168.1° | 166.5° |
| N6 | S2 | O6 | O7 | 122.3° | 123.1° |
| S2 | N6 | C26 | C27 | 179.9° | 133.0° |
| S2 | N6 | C26 | H261 | 59.9° | 13.1° |
| S2 | N6 | C26 | H262 | 61.4° | 107.4° |
| O6 | S2 | N6 | C26 | 148.4° | 157.1° |
| O7 | S2 | N6 | C26 | 18.3° | 22.3° |
| N6 | C26 | C27 | H261 | 120.0° | 119.9° |
| N6 | C26 | C27 | H262 | 118.8° | 119.4° |
| N6 | C26 | H261 | H262 | 118.8° | 120.3° |
| N6 | C26 | C27 | H271 | 65.2° | 175.7° |
| N6 | C26 | C27 | H272 | 174.8° | 64.4° |
| C27 | C26 | H261 | H262 | 118.8° | 120.7° |
| C26 | C27 | H271 | H272 | 120.1° | 119.8° |
| H261 | C26 | C27 | H271 | 54.8° | 64.4° |
| H261 | C26 | C27 | H272 | 65.2° | 55.5° |
| H262 | C26 | C27 | H271 | 176.0° | 56.3° |
| H262 | C26 | C27 | H272 | 56.1° | 176.2° |
| C29 | C28 | C33 | H281 | 120.0° | 119.7° |
| C29 | C28 | C33 | H282 | 118.1° | 119.7° |
| C29 | C28 | H281 | H282 | 118.2° | 120.6° |
| C28 | C29 | C30 | H29 | 116.0° | 119.8° |
| C28 | C29 | C30 | C31 | 65.6° | 49.1° |
| C28 | C29 | C30 | H301 | 54.4° | 169.5° |
| C28 | C29 | C30 | H302 | 174.8° | 70.9° |
| C29 | C28 | C33 | C32 | 2.9° | 49.4° |
| C29 | C28 | C33 | H331 | 117.1° | 169.7° |
| C29 | C28 | C33 | H332 | 120.5° | 70.8° |
| C33 | C28 | H281 | H282 | 118.2° | 120.5° |
| C33 | C28 | C29 | C30 | 54.2° | 67.4° |
| C33 | C28 | C29 | H29 | 64.8° | 52.5° |
| C28 | C33 | C32 | C31 | 37.4° | 17.1° |
| C28 | C33 | C32 | H331 | 120.0° | 120.2° |
| C28 | C33 | C32 | H332 | 117.6° | 120.2° |
| C28 | C33 | C32 | H32 | 142.6° | 162.9° |
| C28 | C33 | H331 | H332 | 117.7° | 119.6° |
| H281 | C28 | C29 | C30 | 174.2° | 52.3° |
| H281 | C28 | C29 | H29 | 55.2° | 172.2° |
| H281 | C28 | C33 | C32 | 123.0° | 70.3° |
| H281 | C28 | C33 | H331 | 2.9° | 50.0° |
| H281 | C28 | C33 | H332 | 119.4° | 169.5° |
| H282 | C28 | C29 | C30 | 63.9° | 173.0° |
| H282 | C28 | C29 | H29 | 177.1° | 67.2° |
| H282 | C28 | C33 | C32 | 115.1° | 169.1° |
| H282 | C28 | C33 | H331 | 124.9° | 70.6° |
| H282 | C28 | C33 | H332 | 2.5° | 48.9° |
| C29 | C30 | C31 | H301 | 120.0° | 120.7° |
| C29 | C30 | C31 | H302 | 119.6° | 119.8° |
| C29 | C30 | H301 | H302 | 119.6° | 119.5° |
| C29 | C30 | C31 | C32 | 25.3° | 16.7° |
| C29 | C30 | C31 | H31 | 154.7° | 163.0° |
| H29 | C29 | C30 | C31 | 50.4° | 70.7° |
| H29 | C29 | C30 | H301 | 170.4° | 49.7° |
| H29 | C29 | C30 | H302 | 69.2° | 169.3° |
| C31 | C30 | H301 | H302 | 119.6° | 119.6° |
| C30 | C31 | C32 | H31 | 180.0° | 179.7° |
| C30 | C31 | C32 | C33 | 25.8° | 0.2° |
| C30 | C31 | C32 | H32 | 154.2° | 179.8° |
| H301 | C30 | C31 | C32 | 94.7° | 137.3° |
| H301 | C30 | C31 | H31 | 85.3° | 42.4° |
| H302 | C30 | C31 | C32 | 144.9° | 103.2° |
| H302 | C30 | C31 | H31 | 35.1° | 77.2° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | H331 | 157.4° | 137.3° |
| C31 | C32 | C33 | H332 | 80.2° | 103.1° |
| H31 | C31 | C32 | C33 | 154.2° | 179.5° |
| H31 | C31 | C32 | H32 | 25.8° | 0.6° |
| C32 | C33 | H331 | H332 | 117.8° | 119.7° |
| H32 | C32 | C33 | H331 | 22.6° | 42.6° |
| H32 | C32 | C33 | H332 | 99.8° | 77.0° |
