LIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C3 | sing | 1.53Å | 1.49Å | |
| C7 | S8 | sing | 1.81Å | 1.87Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | N40 | sing | 1.46Å | 1.49Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.46Å | 1.47Å | |
| N12 | C11 | sing | 1.35Å | 1.37Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | C21 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.59Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | C20 | sing | 1.38Å | 1.56Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.58Å | |
| C15 | C16 | doub | 1.38Å | 1.49Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.50Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.53Å | Aromatic |
| C17 | F17 | sing | 1.35Å | 1.27Å | |
| C20 | C19 | doub | 1.38Å | 1.50Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.53Å | 1.45Å | |
| C21 | O4 | sing | 1.43Å | 1.41Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | N23 | sing | 1.47Å | 1.51Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | N23 | sing | 1.47Å | 1.46Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C26 | C25 | doub | 1.38Å | 1.59Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.46Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | sing | 1.51Å | 1.52Å | |
| C28 | C32 | sing | 1.53Å | 1.52Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C1 | C1A | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1A | H1A1 | sing | 1.09Å | 1.10Å | |
| C1A | H1A2 | sing | 1.09Å | 1.10Å | |
| C1A | H1A3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21A | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31A | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| S8 | O1 | doub | 1.42Å | 1.44Å | |
| S8 | O2 | doub | 1.42Å | 1.46Å | |
| S8 | C9 | sing | 1.81Å | 1.82Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C11 | O3 | doub | 1.21Å | 1.25Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.50Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | F19 | sing | 1.35Å | 1.30Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N23 | HN23 | sing | 1.01Å | 1.00Å | |
| C25 | C31 | sing | 1.38Å | 1.53Å | Aromatic |
| C27 | C29 | doub | 1.38Å | 1.45Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.54Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.38Å | 1.54Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| N40 | C41 | sing | 1.35Å | 1.41Å | |
| N40 | HN40 | sing | 0.97Å | 1.00Å | |
| C41 | O5 | doub | 1.21Å | 1.24Å | |
| C41 | C43 | sing | 1.48Å | 1.52Å | |
| C43 | C45 | sing | 1.39Å | 1.38Å | Aromatic |
| C43 | C48 | doub | 1.40Å | 1.45Å | Aromatic |
| C45 | N44 | doub | 1.32Å | 1.38Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| N44 | C46 | sing | 1.32Å | 1.43Å | Aromatic |
| C46 | C47 | doub | 1.38Å | 1.44Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C47 | C48 | sing | 1.38Å | 1.45Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | H48 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C7 | S8 | 109.0° | 109.4° |
| C3 | C7 | H71 | 109.8° | 109.5° |
| C3 | C7 | H72 | 109.6° | 109.5° |
| C7 | C3 | C2 | 103.5° | 109.5° |
| C7 | C3 | H31A | 112.7° | 109.5° |
| C7 | C3 | H32 | 111.5° | 109.5° |
| S8 | C7 | H71 | 109.8° | 109.5° |
| S8 | C7 | H72 | 109.6° | 109.5° |
| C7 | S8 | O1 | 107.2° | 109.0° |
| C7 | S8 | O2 | 105.8° | 109.0° |
| C7 | S8 | C9 | 120.5° | 99.4° |
| H71 | C7 | H72 | 109.1° | 109.5° |
| C9 | C10 | C11 | 106.9° | 109.4° |
| C9 | C10 | N40 | 109.2° | 109.5° |
| C9 | C10 | H10 | 113.5° | 109.4° |
| C10 | C9 | S8 | 114.2° | 109.5° |
| C10 | C9 | H91 | 106.8° | 109.4° |
| C10 | C9 | H92 | 107.9° | 109.5° |
| C11 | C10 | N40 | 115.2° | 109.5° |
| C11 | C10 | H10 | 107.3° | 109.5° |
| C10 | C11 | N12 | 118.7° | 120.0° |
| C10 | C11 | O3 | 117.8° | 120.0° |
| N40 | C10 | H10 | 104.9° | 109.5° |
| C10 | N40 | C41 | 123.4° | 120.0° |
| C10 | N40 | HN40 | 118.3° | 120.0° |
| C13 | N12 | C11 | 130.9° | 120.0° |
| C13 | N12 | HN12 | 114.6° | 120.0° |
| N12 | C13 | C21 | 112.8° | 109.5° |
| N12 | C13 | C14 | 102.6° | 109.5° |
| N12 | C13 | H13 | 112.8° | 109.5° |
| C11 | N12 | HN12 | 114.5° | 120.0° |
| N12 | C11 | O3 | 123.5° | 120.0° |
| C21 | C13 | C14 | 112.1° | 109.5° |
| C21 | C13 | H13 | 103.5° | 109.5° |
| C13 | C21 | C22 | 109.7° | 109.5° |
| C13 | C21 | O4 | 107.0° | 109.5° |
| C13 | C21 | H21 | 109.9° | 109.5° |
| C14 | C13 | H13 | 113.5° | 109.4° |
| C13 | C14 | C15 | 109.6° | 109.5° |
| C13 | C14 | H141 | 109.4° | 109.5° |
| C13 | C14 | H142 | 109.4° | 109.4° |
| C20 | C15 | C14 | 122.7° | 120.0° |
| C20 | C15 | C16 | 118.2° | 120.1° |
| C15 | C20 | C19 | 120.9° | 120.0° |
| C15 | C20 | H20 | 119.5° | 120.0° |
| C14 | C15 | C16 | 119.1° | 120.0° |
| C15 | C14 | H141 | 109.4° | 109.5° |
| C15 | C14 | H142 | 109.5° | 109.5° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C16 | C17 | C18 | 121.5° | 120.0° |
| C16 | C17 | F17 | 117.7° | 120.0° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C18 | C17 | F17 | 120.7° | 120.0° |
| C17 | C18 | C19 | 118.6° | 120.0° |
| C17 | C18 | H18 | 120.7° | 120.0° |
| C19 | C20 | H20 | 119.6° | 120.0° |
| C20 | C19 | C18 | 120.2° | 120.0° |
| C20 | C19 | F19 | 119.4° | 120.0° |
| C22 | C21 | O4 | 106.0° | 109.4° |
| C22 | C21 | H21 | 110.8° | 109.4° |
| C21 | C22 | N23 | 117.4° | 109.5° |
| C21 | C22 | H221 | 105.0° | 109.5° |
| C21 | C22 | H222 | 106.9° | 109.5° |
| O4 | C21 | H21 | 113.3° | 109.5° |
| C21 | O4 | HO4 | 109.5° | 106.8° |
| N23 | C22 | H221 | 105.1° | 109.5° |
| N23 | C22 | H222 | 106.9° | 109.5° |
| C22 | N23 | C24 | 108.2° | 106.7° |
| C22 | N23 | HN23 | 109.9° | 106.7° |
| H221 | C22 | H222 | 115.9° | 109.4° |
| N23 | C24 | C25 | 108.9° | 109.5° |
| N23 | C24 | H241 | 109.8° | 109.5° |
| N23 | C24 | H242 | 109.7° | 109.5° |
| C24 | N23 | HN23 | 109.9° | 106.7° |
| C25 | C24 | H241 | 109.8° | 109.4° |
| C25 | C24 | H242 | 109.6° | 109.5° |
| C24 | C25 | C26 | 120.4° | 119.9° |
| C24 | C25 | C31 | 122.7° | 120.0° |
| H241 | C24 | H242 | 109.0° | 109.4° |
| C25 | C26 | C27 | 117.9° | 120.0° |
| C25 | C26 | H26 | 121.1° | 120.0° |
| C26 | C25 | C31 | 116.9° | 120.0° |
| C27 | C26 | H26 | 121.0° | 120.0° |
| C26 | C27 | C28 | 116.2° | 120.0° |
| C26 | C27 | C29 | 128.1° | 120.0° |
| C27 | C28 | C32 | 112.4° | 109.5° |
| C27 | C28 | H281 | 107.9° | 109.5° |
| C27 | C28 | H282 | 108.5° | 109.5° |
| C28 | C27 | C29 | 115.7° | 120.0° |
| C32 | C28 | H281 | 107.9° | 109.5° |
| C32 | C28 | H282 | 108.5° | 109.5° |
| C28 | C32 | H321 | 109.5° | 109.5° |
| C28 | C32 | H322 | 109.5° | 109.5° |
| C28 | C32 | H323 | 109.5° | 109.5° |
| H281 | C28 | H282 | 111.8° | 109.5° |
| C1A | C1 | C2 | 108.3° | 109.4° |
| C1A | C1 | H11 | 110.1° | 109.5° |
| C1A | C1 | H12 | 109.9° | 109.5° |
| C1 | C1A | H1A1 | 109.5° | 109.4° |
| C1 | C1A | H1A2 | 109.5° | 109.5° |
| C1 | C1A | H1A3 | 109.5° | 109.5° |
| C2 | C1 | H11 | 110.1° | 109.5° |
| C2 | C1 | H12 | 109.9° | 109.5° |
| C1 | C2 | C3 | 114.4° | 109.5° |
| C1 | C2 | H21A | 106.7° | 109.5° |
| C1 | C2 | H22 | 107.9° | 109.5° |
| H11 | C1 | H12 | 108.6° | 109.5° |
| H1A1 | C1A | H1A2 | 109.5° | 109.5° |
| H1A1 | C1A | H1A3 | 109.5° | 109.5° |
| H1A2 | C1A | H1A3 | 109.5° | 109.5° |
| C3 | C2 | H21A | 106.7° | 109.4° |
| C3 | C2 | H22 | 107.8° | 109.5° |
| C2 | C3 | H31A | 112.8° | 109.4° |
| C2 | C3 | H32 | 111.5° | 109.5° |
| H21A | C2 | H22 | 113.4° | 109.4° |
| H31A | C3 | H32 | 105.0° | 109.5° |
| O1 | S8 | O2 | 110.0° | 119.6° |
| O1 | S8 | C9 | 103.2° | 109.0° |
| O2 | S8 | C9 | 109.9° | 108.9° |
| S8 | C9 | H91 | 106.8° | 109.5° |
| S8 | C9 | H92 | 107.9° | 109.5° |
| H91 | C9 | H92 | 113.3° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| C19 | C18 | H18 | 120.7° | 120.0° |
| C18 | C19 | F19 | 120.3° | 120.0° |
| C25 | C31 | C30 | 120.1° | 120.0° |
| C25 | C31 | H31 | 120.0° | 120.0° |
| C27 | C29 | C30 | 115.4° | 120.1° |
| C27 | C29 | H29 | 122.3° | 120.0° |
| C30 | C29 | H29 | 122.3° | 120.0° |
| C29 | C30 | C31 | 121.6° | 120.0° |
| C29 | C30 | H30 | 119.2° | 120.1° |
| C31 | C30 | H30 | 119.2° | 120.0° |
| C30 | C31 | H31 | 120.0° | 120.0° |
| H321 | C32 | H322 | 109.5° | 109.4° |
| H321 | C32 | H323 | 109.4° | 109.5° |
| H322 | C32 | H323 | 109.5° | 109.5° |
| C41 | N40 | HN40 | 118.3° | 120.0° |
| N40 | C41 | O5 | 121.4° | 120.0° |
| N40 | C41 | C43 | 119.0° | 120.0° |
| O5 | C41 | C43 | 119.6° | 120.0° |
| C41 | C43 | C45 | 119.2° | 120.6° |
| C41 | C43 | C48 | 120.1° | 120.5° |
| C45 | C43 | C48 | 120.7° | 118.9° |
| C43 | C45 | N44 | 119.5° | 120.6° |
| C43 | C45 | H45 | 120.2° | 119.8° |
| C43 | C48 | C47 | 119.0° | 118.3° |
| C43 | C48 | H48 | 120.5° | 120.9° |
| N44 | C45 | H45 | 120.2° | 119.6° |
| C45 | N44 | C46 | 123.9° | 121.9° |
| N44 | C46 | C47 | 117.4° | 121.1° |
| N44 | C46 | H46 | 121.3° | 119.5° |
| C47 | C46 | H46 | 121.3° | 119.4° |
| C46 | C47 | C48 | 119.4° | 119.3° |
| C46 | C47 | H47 | 120.3° | 120.3° |
| C48 | C47 | H47 | 120.3° | 120.4° |
| C47 | C48 | H48 | 120.5° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C7 | S8 | H71 | 120.2° | 120.0° |
| C3 | C7 | S8 | H72 | 120.0° | 120.0° |
| C3 | C7 | H71 | H72 | 120.1° | 120.1° |
| C7 | C3 | C2 | C1 | 178.8° | 180.0° |
| C7 | C3 | C2 | H31A | 122.1° | 120.0° |
| C7 | C3 | C2 | H32 | 120.0° | 120.0° |
| C7 | C3 | C2 | H21A | 63.3° | 60.0° |
| C7 | C3 | C2 | H22 | 58.9° | 60.0° |
| C7 | C3 | H31A | H32 | 121.6° | 120.1° |
| C3 | C7 | S8 | O1 | 116.5° | 66.1° |
| C3 | C7 | S8 | O2 | 126.1° | 66.1° |
| C3 | C7 | S8 | C9 | 0.8° | 180.0° |
| S8 | C7 | H71 | H72 | 120.1° | 120.0° |
| C7 | S8 | C9 | C10 | 177.4° | 180.0° |
| S8 | C7 | C3 | C2 | 113.6° | 180.0° |
| S8 | C7 | C3 | H31A | 124.2° | 60.0° |
| S8 | C7 | C3 | H32 | 6.3° | 60.0° |
| C7 | S8 | O1 | O2 | 114.6° | 126.3° |
| C7 | S8 | O1 | C9 | 128.2° | 107.5° |
| C7 | S8 | O2 | C9 | 131.6° | 107.5° |
| C7 | S8 | C9 | H91 | 64.7° | 60.0° |
| C7 | S8 | C9 | H92 | 57.4° | 59.9° |
| H71 | C7 | C3 | C2 | 126.2° | 60.0° |
| H71 | C7 | C3 | H31A | 4.0° | 180.0° |
| H71 | C7 | C3 | H32 | 113.9° | 60.0° |
| H71 | C7 | S8 | O1 | 123.3° | 53.9° |
| H71 | C7 | S8 | O2 | 5.9° | 173.9° |
| H71 | C7 | S8 | C9 | 119.4° | 60.1° |
| H72 | C7 | C3 | C2 | 6.4° | 60.0° |
| H72 | C7 | C3 | H31A | 115.8° | 60.0° |
| H72 | C7 | C3 | H32 | 126.3° | 180.0° |
| H72 | C7 | S8 | O1 | 3.5° | 173.9° |
| H72 | C7 | S8 | O2 | 113.9° | 53.9° |
| H72 | C7 | S8 | C9 | 120.8° | 60.0° |
| C9 | C10 | C11 | N40 | 121.6° | 120.0° |
| C9 | C10 | C11 | H10 | 122.1° | 119.9° |
| C9 | C10 | N40 | H10 | 122.0° | 120.0° |
| C9 | C10 | C11 | N12 | 57.0° | 80.0° |
| C10 | C9 | S8 | O1 | 58.1° | 66.0° |
| C10 | C9 | S8 | O2 | 59.2° | 66.1° |
| C10 | C9 | S8 | H91 | 117.9° | 120.0° |
| C10 | C9 | S8 | H92 | 120.0° | 120.1° |
| C10 | C9 | H91 | H92 | 118.7° | 120.0° |
| C9 | C10 | C11 | O3 | 121.9° | 100.1° |
| C9 | C10 | N40 | C41 | 134.9° | 60.0° |
| C9 | C10 | N40 | HN40 | 45.1° | 120.0° |
| C11 | C10 | N40 | H10 | 117.7° | 120.0° |
| C10 | C11 | N12 | C13 | 178.1° | 180.0° |
| C10 | C11 | N12 | O3 | 178.8° | 179.9° |
| C10 | C11 | N12 | HN12 | 1.9° | 0.1° |
| C11 | C10 | C9 | S8 | 178.2° | 175.0° |
| C11 | C10 | C9 | H91 | 60.3° | 65.0° |
| C11 | C10 | C9 | H92 | 61.8° | 54.9° |
| C11 | C10 | N40 | C41 | 104.8° | 60.0° |
| C11 | C10 | N40 | HN40 | 75.2° | 120.0° |
| N40 | C10 | C11 | N12 | 178.6° | 160.0° |
| N40 | C10 | C9 | S8 | 52.9° | 65.0° |
| N40 | C10 | C9 | H91 | 65.0° | 55.0° |
| N40 | C10 | C9 | H92 | 172.9° | 174.9° |
| N40 | C10 | C11 | O3 | 0.3° | 19.9° |
| C10 | N40 | C41 | HN40 | 180.0° | 180.0° |
| C10 | N40 | C41 | O5 | 6.6° | 0.0° |
| C10 | N40 | C41 | C43 | 173.7° | 180.0° |
| H10 | C10 | C11 | N12 | 65.1° | 39.9° |
| H10 | C10 | C9 | S8 | 63.7° | 55.1° |
| H10 | C10 | C9 | H91 | 178.4° | 175.0° |
| H10 | C10 | C9 | H92 | 56.3° | 65.0° |
| H10 | C10 | C11 | O3 | 116.0° | 140.0° |
| H10 | C10 | N40 | C41 | 12.9° | 180.0° |
| H10 | C10 | N40 | HN40 | 167.1° | 0.0° |
| C13 | N12 | C11 | HN12 | 180.0° | 179.9° |
| N12 | C13 | C21 | C14 | 115.2° | 120.0° |
| N12 | C13 | C21 | H13 | 122.2° | 120.0° |
| N12 | C13 | C14 | H13 | 122.0° | 120.0° |
| N12 | C13 | C14 | C15 | 58.7° | 65.0° |
| N12 | C13 | C21 | C22 | 66.8° | 175.0° |
| N12 | C13 | C21 | O4 | 178.7° | 65.0° |
| N12 | C13 | C21 | H21 | 55.3° | 55.0° |
| C13 | N12 | C11 | O3 | 0.7° | 0.0° |
| N12 | C13 | C14 | H141 | 178.6° | 55.0° |
| N12 | C13 | C14 | H142 | 61.3° | 175.0° |
| C11 | N12 | C13 | C21 | 113.8° | 155.0° |
| C11 | N12 | C13 | C14 | 125.5° | 85.0° |
| C11 | N12 | C13 | H13 | 3.0° | 35.0° |
| HN12 | N12 | C13 | C21 | 66.2° | 25.0° |
| HN12 | N12 | C13 | C14 | 54.5° | 95.0° |
| HN12 | N12 | C13 | H13 | 177.0° | 145.1° |
| HN12 | N12 | C11 | O3 | 179.3° | 180.0° |
| C21 | C13 | C14 | H13 | 116.7° | 120.0° |
| C21 | C13 | C14 | C15 | 179.9° | 175.0° |
| C13 | C21 | C22 | O4 | 115.2° | 120.0° |
| C13 | C21 | C22 | H21 | 121.5° | 120.0° |
| C13 | C21 | O4 | H21 | 121.2° | 120.1° |
| C13 | C21 | C22 | N23 | 178.9° | 175.0° |
| C13 | C21 | C22 | H221 | 62.6° | 55.0° |
| C13 | C21 | C22 | H222 | 61.1° | 65.0° |
| C21 | C13 | C14 | H141 | 60.1° | 64.9° |
| C21 | C13 | C14 | H142 | 59.9° | 55.0° |
| C13 | C21 | O4 | HO4 | 119.2° | 60.0° |
| C13 | C14 | C15 | C20 | 46.4° | 90.0° |
| C13 | C14 | C15 | H141 | 120.0° | 120.0° |
| C13 | C14 | C15 | H142 | 120.0° | 120.0° |
| C13 | C14 | C15 | C16 | 133.1° | 90.3° |
| C14 | C13 | C21 | C22 | 178.0° | 65.0° |
| C14 | C13 | C21 | O4 | 63.5° | 55.0° |
| C14 | C13 | C21 | H21 | 59.9° | 175.0° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| H13 | C13 | C14 | C15 | 63.3° | 55.0° |
| H13 | C13 | C21 | C22 | 55.4° | 55.0° |
| H13 | C13 | C21 | O4 | 59.2° | 175.0° |
| H13 | C13 | C21 | H21 | 177.4° | 65.0° |
| H13 | C13 | C14 | H141 | 56.6° | 175.0° |
| H13 | C13 | C14 | H142 | 176.6° | 65.0° |
| C20 | C15 | C14 | C16 | 179.5° | 179.7° |
| C20 | C15 | C16 | C17 | 0.0° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C20 | C15 | C14 | H141 | 73.5° | 30.0° |
| C20 | C15 | C14 | H142 | 166.4° | 150.0° |
| C20 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 0.0° | 0.1° |
| C15 | C20 | C19 | F19 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 179.5° | 179.8° |
| C14 | C15 | C20 | C19 | 179.5° | 180.0° |
| C14 | C15 | C20 | H20 | 0.5° | 0.0° |
| C15 | C14 | H141 | H142 | 120.0° | 120.0° |
| C14 | C15 | C16 | H16 | 0.5° | 0.3° |
| C15 | C16 | C17 | H16 | 180.0° | 179.4° |
| C15 | C16 | C17 | C18 | 0.1° | 0.5° |
| C15 | C16 | C17 | F17 | 180.0° | 179.7° |
| C16 | C15 | C20 | C19 | 0.1° | 0.3° |
| C16 | C15 | C20 | H20 | 180.0° | 179.7° |
| C16 | C15 | C14 | H141 | 107.0° | 149.7° |
| C16 | C15 | C14 | H142 | 13.1° | 29.7° |
| C16 | C17 | C18 | F17 | 179.9° | 179.8° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C16 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | F19 | 179.8° | 180.0° |
| F17 | C17 | C16 | H16 | 0.0° | 0.3° |
| F17 | C17 | C18 | C19 | 180.0° | 180.0° |
| F17 | C17 | C18 | H18 | 0.0° | 0.0° |
| C20 | C19 | C18 | F19 | 179.8° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| H20 | C20 | C19 | C18 | 180.0° | 180.0° |
| H20 | C20 | C19 | F19 | 0.1° | 0.0° |
| C22 | C21 | O4 | H21 | 121.7° | 119.9° |
| C21 | C22 | N23 | H221 | 116.3° | 120.0° |
| C21 | C22 | N23 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 117.8° | 120.0° |
| C21 | C22 | N23 | C24 | 176.5° | 180.0° |
| C22 | C21 | O4 | HO4 | 123.8° | 60.0° |
| C21 | C22 | N23 | HN23 | 56.5° | 66.2° |
| O4 | C21 | C22 | N23 | 63.7° | 65.0° |
| O4 | C21 | C22 | H221 | 52.6° | 175.0° |
| O4 | C21 | C22 | H222 | 176.3° | 55.1° |
| H21 | C21 | C22 | N23 | 59.7° | 55.0° |
| H21 | C21 | C22 | H221 | 175.9° | 65.1° |
| H21 | C21 | C22 | H222 | 60.3° | 175.0° |
| H21 | C21 | O4 | HO4 | 2.0° | 180.0° |
| N23 | C22 | H221 | H222 | 117.7° | 120.0° |
| C22 | N23 | C24 | HN23 | 120.0° | 113.8° |
| C22 | N23 | C24 | C25 | 70.4° | 180.0° |
| C22 | N23 | C24 | H241 | 49.8° | 60.0° |
| C22 | N23 | C24 | H242 | 169.5° | 60.0° |
| H221 | C22 | N23 | C24 | 60.3° | 60.0° |
| H221 | C22 | N23 | HN23 | 59.7° | 173.8° |
| H222 | C22 | N23 | C24 | 63.5° | 60.0° |
| H222 | C22 | N23 | HN23 | 176.6° | 53.8° |
| N23 | C24 | C25 | H241 | 120.2° | 120.0° |
| N23 | C24 | C25 | H242 | 120.0° | 120.1° |
| N23 | C24 | H241 | H242 | 120.2° | 120.0° |
| N23 | C24 | C25 | C26 | 41.0° | 90.3° |
| N23 | C24 | C25 | C31 | 138.2° | 90.0° |
| C25 | C24 | H241 | H242 | 120.1° | 120.0° |
| C24 | C25 | C26 | C31 | 179.3° | 179.8° |
| C24 | C25 | C26 | C27 | 179.2° | 179.8° |
| C24 | C25 | C26 | H26 | 0.8° | 0.2° |
| C25 | C24 | N23 | HN23 | 49.5° | 66.2° |
| C24 | C25 | C31 | C30 | 179.2° | 180.0° |
| C24 | C25 | C31 | H31 | 0.7° | 0.1° |
| H241 | C24 | C25 | C26 | 161.2° | 149.7° |
| H241 | C24 | N23 | HN23 | 169.8° | 173.8° |
| H241 | C24 | C25 | C31 | 18.0° | 30.1° |
| H242 | C24 | C25 | C26 | 79.0° | 29.8° |
| H242 | C24 | N23 | HN23 | 70.5° | 53.9° |
| H242 | C24 | C25 | C31 | 101.7° | 150.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.6° |
| C25 | C26 | C27 | C28 | 179.8° | 179.7° |
| C25 | C26 | C27 | C29 | 0.0° | 0.4° |
| C26 | C25 | C31 | C30 | 0.0° | 0.2° |
| C26 | C25 | C31 | H31 | 180.0° | 179.7° |
| C26 | C27 | C28 | C29 | 179.8° | 179.9° |
| C26 | C27 | C28 | C32 | 79.4° | 89.8° |
| C26 | C27 | C28 | H281 | 39.3° | 30.1° |
| C26 | C27 | C28 | H282 | 160.6° | 150.1° |
| C27 | C26 | C25 | C31 | 0.1° | 0.4° |
| C26 | C27 | C29 | C30 | 0.1° | 0.2° |
| C26 | C27 | C29 | H29 | 179.9° | 179.9° |
| H26 | C26 | C27 | C28 | 0.2° | 0.1° |
| H26 | C26 | C25 | C31 | 179.9° | 180.0° |
| H26 | C26 | C27 | C29 | 180.0° | 180.0° |
| C27 | C28 | C32 | H281 | 118.7° | 120.0° |
| C27 | C28 | C32 | H282 | 120.0° | 120.0° |
| C27 | C28 | H281 | H282 | 119.2° | 120.0° |
| C28 | C27 | C29 | C30 | 179.7° | 180.0° |
| C28 | C27 | C29 | H29 | 0.3° | 0.0° |
| C27 | C28 | C32 | H321 | 176.7° | 180.0° |
| C27 | C28 | C32 | H322 | 63.3° | 60.0° |
| C27 | C28 | C32 | H323 | 56.7° | 60.0° |
| C32 | C28 | H281 | H282 | 119.2° | 120.0° |
| C32 | C28 | C27 | C29 | 100.8° | 90.0° |
| C28 | C32 | H321 | H322 | 120.0° | 120.0° |
| C28 | C32 | H321 | H323 | 120.0° | 120.0° |
| C28 | C32 | H322 | H323 | 120.0° | 120.0° |
| H281 | C28 | C27 | C29 | 140.5° | 150.0° |
| H281 | C28 | C32 | H321 | 64.6° | 60.0° |
| H281 | C28 | C32 | H322 | 55.4° | 180.0° |
| H281 | C28 | C32 | H323 | 175.5° | 60.0° |
| H282 | C28 | C27 | C29 | 19.2° | 30.0° |
| H282 | C28 | C32 | H321 | 56.6° | 60.0° |
| H282 | C28 | C32 | H322 | 176.6° | 60.0° |
| H282 | C28 | C32 | H323 | 63.3° | 180.0° |
| C1A | C1 | C2 | H11 | 120.4° | 120.0° |
| C1A | C1 | C2 | H12 | 120.0° | 120.0° |
| C1A | C1 | H11 | H12 | 120.3° | 120.1° |
| C1 | C1A | H1A1 | H1A2 | 120.0° | 120.0° |
| C1 | C1A | H1A1 | H1A3 | 120.0° | 120.0° |
| C1 | C1A | H1A2 | H1A3 | 120.0° | 120.0° |
| C1A | C1 | C2 | C3 | 117.7° | 180.0° |
| C1A | C1 | C2 | H21A | 124.5° | 60.0° |
| C1A | C1 | C2 | H22 | 2.3° | 60.0° |
| C2 | C1 | H11 | H12 | 120.3° | 120.0° |
| C2 | C1 | C1A | H1A1 | 109.0° | 180.0° |
| C2 | C1 | C1A | H1A2 | 11.0° | 60.0° |
| C2 | C1 | C1A | H1A3 | 131.0° | 60.0° |
| C1 | C2 | C3 | H21A | 117.8° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21A | H22 | 118.7° | 120.1° |
| C1 | C2 | C3 | H31A | 59.0° | 60.0° |
| C1 | C2 | C3 | H32 | 58.9° | 60.0° |
| H11 | C1 | C1A | H1A1 | 11.4° | 60.0° |
| H11 | C1 | C1A | H1A2 | 131.4° | 60.0° |
| H11 | C1 | C1A | H1A3 | 108.6° | 180.0° |
| H11 | C1 | C2 | C3 | 2.7° | 60.0° |
| H11 | C1 | C2 | H21A | 115.1° | 180.0° |
| H11 | C1 | C2 | H22 | 122.7° | 60.0° |
| H12 | C1 | C1A | H1A1 | 130.9° | 60.0° |
| H12 | C1 | C1A | H1A2 | 109.0° | 180.0° |
| H12 | C1 | C1A | H1A3 | 11.0° | 60.0° |
| H12 | C1 | C2 | C3 | 122.3° | 60.0° |
| H12 | C1 | C2 | H21A | 4.5° | 60.0° |
| H12 | C1 | C2 | H22 | 117.8° | 180.0° |
| H1A1 | C1A | H1A2 | H1A3 | 120.0° | 120.0° |
| C3 | C2 | H21A | H22 | 118.6° | 120.0° |
| C2 | C3 | H31A | H32 | 121.6° | 120.0° |
| H21A | C2 | C3 | H31A | 58.8° | 179.9° |
| H21A | C2 | C3 | H32 | 176.7° | 60.1° |
| H22 | C2 | C3 | H31A | 179.0° | 60.0° |
| H22 | C2 | C3 | H32 | 61.1° | 180.0° |
| O1 | S8 | O2 | C9 | 113.0° | 126.2° |
| O1 | S8 | C9 | H91 | 176.0° | 54.0° |
| O1 | S8 | C9 | H92 | 61.9° | 173.9° |
| O2 | S8 | C9 | H91 | 58.6° | 173.9° |
| O2 | S8 | C9 | H92 | 179.3° | 54.0° |
| S8 | C9 | H91 | H92 | 118.7° | 120.0° |
| H18 | C18 | C19 | F19 | 0.2° | 0.0° |
| C25 | C31 | C30 | C29 | 0.0° | 0.0° |
| C25 | C31 | C30 | H31 | 180.0° | 179.9° |
| C25 | C31 | C30 | H30 | 180.0° | 180.0° |
| C27 | C29 | C30 | H29 | 180.0° | 180.0° |
| C27 | C29 | C30 | C31 | 0.1° | 0.0° |
| C27 | C29 | C30 | H30 | 179.9° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | H31 | 179.9° | 180.0° |
| H29 | C29 | C30 | C31 | 179.9° | 179.9° |
| H29 | C29 | C30 | H30 | 0.1° | 0.1° |
| H30 | C30 | C31 | H31 | 0.0° | 0.1° |
| H321 | C32 | H322 | H323 | 119.9° | 120.0° |
| N40 | C41 | O5 | C43 | 179.7° | 180.0° |
| N40 | C41 | C43 | C45 | 179.2° | 0.3° |
| N40 | C41 | C43 | C48 | 0.4° | 180.0° |
| HN40 | N40 | C41 | O5 | 173.4° | 180.0° |
| HN40 | N40 | C41 | C43 | 6.3° | 0.0° |
| O5 | C41 | C43 | C45 | 0.5° | 179.7° |
| O5 | C41 | C43 | C48 | 179.9° | 0.0° |
| C41 | C43 | C45 | C48 | 179.6° | 179.7° |
| C41 | C43 | C45 | N44 | 179.7° | 179.7° |
| C41 | C43 | C45 | H45 | 0.3° | 0.3° |
| C41 | C43 | C48 | C47 | 179.8° | 180.0° |
| C41 | C43 | C48 | H48 | 0.2° | 0.0° |
| C43 | C45 | N44 | H45 | 180.0° | 179.5° |
| C43 | C45 | N44 | C46 | 0.0° | 0.6° |
| C45 | C43 | C48 | C47 | 0.2° | 0.2° |
| C45 | C43 | C48 | H48 | 179.7° | 179.8° |
| C48 | C43 | C45 | N44 | 0.1° | 0.5° |
| C48 | C43 | C45 | H45 | 179.9° | 180.0° |
| C43 | C48 | C47 | C46 | 0.3° | 0.0° |
| C43 | C48 | C47 | H48 | 180.0° | 180.0° |
| C43 | C48 | C47 | H47 | 179.7° | 179.9° |
| C45 | N44 | C46 | C47 | 0.1° | 0.3° |
| C45 | N44 | C46 | H46 | 179.9° | 179.7° |
| H45 | C45 | N44 | C46 | 180.0° | 180.0° |
| N44 | C46 | C47 | H46 | 180.0° | 180.0° |
| N44 | C46 | C47 | C48 | 0.2° | 0.0° |
| N44 | C46 | C47 | H47 | 179.8° | 179.9° |
| C46 | C47 | C48 | H47 | 180.0° | 179.9° |
| C46 | C47 | C48 | H48 | 179.7° | 180.0° |
| H46 | C46 | C47 | C48 | 179.8° | 180.0° |
| H46 | C46 | C47 | H47 | 0.2° | 0.1° |
| H47 | C47 | C48 | H48 | 0.3° | 0.1° |
