LIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | C6 | sing | 1.47Å | 1.49Å | |
| N1 | S27 | sing | 1.66Å | 1.70Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C4 | N7 | sing | 1.46Å | 1.47Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N7 | C8 | sing | 1.38Å | 1.36Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | N9 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | N13 | sing | 1.32Å | 1.37Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.30Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.45Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.41Å | 1.45Å | Aromatic |
| C11 | C14 | sing | 1.47Å | 1.46Å | |
| C12 | N13 | doub | 1.33Å | 1.38Å | Aromatic |
| C12 | N26 | sing | 1.38Å | 1.35Å | |
| C14 | O15 | doub | 1.22Å | 1.24Å | |
| C14 | C16 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.40Å | 1.44Å | Aromatic |
| C16 | C21 | doub | 1.40Å | 1.47Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | F24 | sing | 1.35Å | 1.33Å | |
| C18 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | F25 | sing | 1.35Å | 1.32Å | |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.39Å | 1.45Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | O22 | sing | 1.36Å | 1.41Å | |
| O22 | C23 | sing | 1.43Å | 1.45Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| N26 | H261 | sing | 0.97Å | 1.00Å | |
| N26 | H262 | sing | 0.97Å | 1.00Å | |
| S27 | C28 | sing | 1.81Å | 1.83Å | |
| S27 | O29 | doub | 1.42Å | 1.45Å | |
| S27 | O30 | doub | 1.42Å | 1.44Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 110.4° | 118.7° |
| C2 | N1 | S27 | 110.7° | 120.6° |
| N1 | C2 | C3 | 109.5° | 108.8° |
| N1 | C2 | H21 | 109.5° | 109.6° |
| N1 | C2 | H22 | 109.5° | 109.6° |
| C6 | N1 | S27 | 111.1° | 120.6° |
| N1 | C6 | C5 | 109.3° | 108.8° |
| N1 | C6 | H61 | 109.6° | 109.6° |
| N1 | C6 | H62 | 109.5° | 109.6° |
| N1 | S27 | C28 | 112.6° | 103.2° |
| N1 | S27 | O29 | 107.7° | 102.8° |
| N1 | S27 | O30 | 108.8° | 102.8° |
| C3 | C2 | H21 | 109.4° | 109.6° |
| C3 | C2 | H22 | 109.5° | 109.6° |
| C2 | C3 | C4 | 110.8° | 109.3° |
| C2 | C3 | H31 | 108.7° | 109.5° |
| C2 | C3 | H32 | 109.1° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.6° |
| C4 | C3 | H31 | 108.8° | 109.5° |
| C4 | C3 | H32 | 109.0° | 109.5° |
| C3 | C4 | C5 | 110.5° | 109.5° |
| C3 | C4 | N7 | 108.0° | 109.4° |
| C3 | C4 | H4 | 110.4° | 109.4° |
| H31 | C3 | H32 | 110.5° | 109.6° |
| C5 | C4 | N7 | 111.4° | 109.5° |
| C5 | C4 | H4 | 107.0° | 109.5° |
| C4 | C5 | C6 | 111.1° | 109.3° |
| C4 | C5 | H51 | 108.6° | 109.5° |
| C4 | C5 | H52 | 108.9° | 109.5° |
| N7 | C4 | H4 | 109.5° | 109.5° |
| C4 | N7 | C8 | 114.6° | 120.0° |
| C4 | N7 | HN7 | 122.7° | 120.1° |
| C6 | C5 | H51 | 108.6° | 109.5° |
| C6 | C5 | H52 | 108.9° | 109.5° |
| C5 | C6 | H61 | 109.6° | 109.6° |
| C5 | C6 | H62 | 109.5° | 109.6° |
| H51 | C5 | H52 | 110.7° | 109.5° |
| H61 | C6 | H62 | 109.4° | 109.7° |
| C8 | N7 | HN7 | 122.7° | 120.0° |
| N7 | C8 | N9 | 121.4° | 118.9° |
| N7 | C8 | N13 | 116.1° | 119.0° |
| N9 | C8 | N13 | 122.5° | 122.1° |
| C8 | N9 | C10 | 120.1° | 121.1° |
| C8 | N13 | C12 | 119.9° | 120.8° |
| N9 | C10 | C11 | 122.8° | 119.1° |
| N9 | C10 | H10 | 118.6° | 120.5° |
| C11 | C10 | H10 | 118.6° | 120.4° |
| C10 | C11 | C12 | 115.4° | 118.1° |
| C10 | C11 | C14 | 120.0° | 120.9° |
| C12 | C11 | C14 | 124.6° | 121.0° |
| C11 | C12 | N13 | 119.3° | 118.8° |
| C11 | C12 | N26 | 123.2° | 120.6° |
| C11 | C14 | O15 | 120.7° | 120.0° |
| C11 | C14 | C16 | 121.2° | 120.0° |
| N13 | C12 | N26 | 117.5° | 120.6° |
| C12 | N26 | H261 | 125.8° | 120.0° |
| C12 | N26 | H262 | 108.4° | 120.0° |
| O15 | C14 | C16 | 118.2° | 120.0° |
| C14 | C16 | C17 | 119.4° | 120.2° |
| C14 | C16 | C21 | 121.4° | 120.2° |
| C17 | C16 | C21 | 119.2° | 119.6° |
| C16 | C17 | C18 | 120.4° | 119.8° |
| C16 | C17 | F24 | 120.8° | 120.1° |
| C16 | C21 | C20 | 118.8° | 119.8° |
| C16 | C21 | O22 | 118.6° | 120.1° |
| C18 | C17 | F24 | 118.8° | 120.1° |
| C17 | C18 | C19 | 120.6° | 120.2° |
| C17 | C18 | F25 | 120.0° | 119.9° |
| C19 | C18 | F25 | 119.4° | 119.9° |
| C18 | C19 | C20 | 120.1° | 120.4° |
| C18 | C19 | H19 | 120.0° | 119.8° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C19 | C20 | C21 | 120.8° | 120.2° |
| C19 | C20 | H20 | 119.6° | 119.8° |
| C21 | C20 | H20 | 119.6° | 120.0° |
| C20 | C21 | O22 | 122.6° | 120.1° |
| C21 | O22 | C23 | 113.2° | 106.8° |
| O22 | C23 | H231 | 109.5° | 109.5° |
| O22 | C23 | H232 | 109.5° | 109.5° |
| O22 | C23 | H233 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.4° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H261 | N26 | H262 | 125.8° | 120.0° |
| C28 | S27 | O29 | 108.5° | 111.6° |
| C28 | S27 | O30 | 109.6° | 111.6° |
| S27 | C28 | H281 | 109.4° | 109.5° |
| S27 | C28 | H282 | 109.5° | 109.5° |
| S27 | C28 | H283 | 109.5° | 109.5° |
| O29 | S27 | O30 | 109.5° | 122.1° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.4° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | S27 | 123.3° | 180.0° |
| N1 | C2 | C3 | H21 | 120.0° | 119.8° |
| N1 | C2 | C3 | H22 | 120.0° | 119.8° |
| N1 | C2 | H21 | H22 | 120.0° | 120.3° |
| N1 | C2 | C3 | C4 | 58.2° | 54.6° |
| N1 | C2 | C3 | H31 | 177.6° | 174.5° |
| N1 | C2 | C3 | H32 | 61.9° | 65.3° |
| C2 | N1 | C6 | C5 | 63.6° | 53.6° |
| C2 | N1 | C6 | H61 | 176.3° | 66.2° |
| C2 | N1 | C6 | H62 | 56.3° | 173.3° |
| C2 | N1 | S27 | C28 | 65.7° | 90.0° |
| C2 | N1 | S27 | O29 | 174.7° | 153.8° |
| C2 | N1 | S27 | O30 | 56.0° | 26.2° |
| C6 | N1 | C2 | C3 | 64.4° | 53.6° |
| C6 | N1 | C2 | H21 | 55.6° | 66.2° |
| C6 | N1 | C2 | H22 | 175.6° | 173.4° |
| N1 | C6 | C5 | C4 | 56.8° | 54.7° |
| N1 | C6 | C5 | H61 | 120.1° | 119.8° |
| N1 | C6 | C5 | H62 | 120.0° | 119.7° |
| N1 | C6 | C5 | H51 | 176.1° | 65.3° |
| N1 | C6 | C5 | H52 | 63.2° | 174.6° |
| N1 | C6 | H61 | H62 | 120.1° | 120.4° |
| C6 | N1 | S27 | C28 | 57.3° | 90.0° |
| C6 | N1 | S27 | O29 | 62.3° | 26.2° |
| C6 | N1 | S27 | O30 | 179.1° | 153.8° |
| S27 | N1 | C2 | C3 | 172.2° | 126.4° |
| S27 | N1 | C2 | H21 | 67.8° | 113.8° |
| S27 | N1 | C2 | H22 | 52.2° | 6.6° |
| S27 | N1 | C6 | C5 | 173.1° | 126.4° |
| S27 | N1 | C6 | H61 | 53.0° | 113.8° |
| S27 | N1 | C6 | H62 | 66.9° | 6.7° |
| N1 | S27 | C28 | O29 | 119.1° | 109.8° |
| N1 | S27 | C28 | O30 | 121.3° | 109.7° |
| N1 | S27 | O29 | O30 | 118.2° | 114.3° |
| N1 | S27 | C28 | H281 | 29.9° | 60.0° |
| N1 | S27 | C28 | H282 | 149.9° | 180.0° |
| N1 | S27 | C28 | H283 | 90.0° | 60.0° |
| C3 | C2 | H21 | H22 | 120.0° | 120.3° |
| C2 | C3 | C4 | H31 | 119.4° | 119.9° |
| C2 | C3 | C4 | H32 | 120.0° | 119.9° |
| C2 | C3 | H31 | H32 | 119.6° | 120.1° |
| C2 | C3 | C4 | C5 | 51.8° | 61.4° |
| C2 | C3 | C4 | N7 | 173.9° | 178.7° |
| C2 | C3 | C4 | H4 | 66.4° | 58.6° |
| H21 | C2 | C3 | C4 | 61.8° | 65.2° |
| H21 | C2 | C3 | H31 | 57.6° | 54.7° |
| H21 | C2 | C3 | H32 | 178.1° | 174.9° |
| H22 | C2 | C3 | C4 | 178.2° | 174.4° |
| H22 | C2 | C3 | H31 | 62.4° | 65.7° |
| H22 | C2 | C3 | H32 | 58.1° | 54.5° |
| C4 | C3 | H31 | H32 | 119.6° | 120.1° |
| C3 | C4 | C5 | N7 | 120.0° | 119.9° |
| C3 | C4 | C5 | H4 | 120.3° | 120.0° |
| C3 | C4 | N7 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 51.5° | 61.4° |
| C3 | C4 | C5 | H51 | 170.8° | 58.6° |
| C3 | C4 | C5 | H52 | 68.5° | 178.7° |
| C3 | C4 | N7 | C8 | 165.4° | 155.1° |
| C3 | C4 | N7 | HN7 | 14.6° | 25.0° |
| H31 | C3 | C4 | C5 | 171.3° | 178.7° |
| H31 | C3 | C4 | N7 | 66.7° | 58.7° |
| H31 | C3 | C4 | H4 | 53.1° | 61.3° |
| H32 | C3 | C4 | C5 | 68.2° | 58.6° |
| H32 | C3 | C4 | N7 | 53.8° | 61.4° |
| H32 | C3 | C4 | H4 | 173.6° | 178.6° |
| C5 | C4 | N7 | H4 | 118.2° | 120.1° |
| C4 | C5 | C6 | H51 | 119.3° | 120.0° |
| C4 | C5 | C6 | H52 | 120.0° | 119.9° |
| C4 | C5 | H51 | H52 | 119.5° | 120.1° |
| C4 | C5 | C6 | H61 | 176.8° | 65.1° |
| C4 | C5 | C6 | H62 | 63.2° | 174.4° |
| C5 | C4 | N7 | C8 | 73.1° | 85.0° |
| C5 | C4 | N7 | HN7 | 106.9° | 95.0° |
| N7 | C4 | C5 | C6 | 171.5° | 178.6° |
| N7 | C4 | C5 | H51 | 69.2° | 61.4° |
| N7 | C4 | C5 | H52 | 51.5° | 58.7° |
| C4 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C4 | N7 | C8 | N9 | 20.7° | 0.1° |
| C4 | N7 | C8 | N13 | 159.1° | 180.0° |
| H4 | C4 | C5 | C6 | 68.8° | 58.6° |
| H4 | C4 | C5 | H51 | 50.5° | 178.6° |
| H4 | C4 | C5 | H52 | 171.2° | 61.4° |
| H4 | C4 | N7 | C8 | 45.1° | 35.1° |
| H4 | C4 | N7 | HN7 | 134.9° | 144.9° |
| C6 | C5 | H51 | H52 | 119.6° | 120.1° |
| C5 | C6 | H61 | H62 | 120.0° | 120.4° |
| H51 | C5 | C6 | H61 | 63.8° | 174.9° |
| H51 | C5 | C6 | H62 | 56.1° | 54.4° |
| H52 | C5 | C6 | H61 | 56.8° | 54.8° |
| H52 | C5 | C6 | H62 | 176.8° | 65.7° |
| N7 | C8 | N9 | N13 | 179.8° | 179.9° |
| N7 | C8 | N9 | C10 | 179.4° | 180.0° |
| N7 | C8 | N13 | C12 | 179.4° | 179.7° |
| HN7 | N7 | C8 | N9 | 159.2° | 180.0° |
| HN7 | N7 | C8 | N13 | 20.9° | 0.1° |
| C8 | N9 | C10 | C11 | 0.1° | 0.1° |
| C8 | N9 | C10 | H10 | 180.0° | 180.0° |
| N9 | C8 | N13 | C12 | 0.4° | 0.2° |
| N13 | C8 | N9 | C10 | 0.5° | 0.1° |
| C8 | N13 | C12 | C11 | 0.1° | 0.5° |
| C8 | N13 | C12 | N26 | 179.9° | 180.0° |
| N9 | C10 | C11 | H10 | 180.0° | 180.0° |
| N9 | C10 | C11 | C12 | 0.4° | 0.2° |
| N9 | C10 | C11 | C14 | 179.3° | 180.0° |
| C10 | C11 | C12 | C14 | 179.6° | 179.8° |
| C10 | C11 | C12 | N13 | 0.4° | 0.5° |
| C10 | C11 | C12 | N26 | 179.8° | 180.0° |
| C10 | C11 | C14 | O15 | 177.2° | 75.9° |
| C10 | C11 | C14 | C16 | 3.9° | 104.2° |
| H10 | C10 | C11 | C12 | 179.6° | 179.7° |
| H10 | C10 | C11 | C14 | 0.7° | 0.0° |
| C11 | C12 | N13 | N26 | 179.8° | 179.5° |
| C12 | C11 | C14 | O15 | 3.1° | 103.9° |
| C12 | C11 | C14 | C16 | 175.7° | 76.0° |
| C11 | C12 | N26 | H261 | 179.9° | 175.6° |
| C11 | C12 | N26 | H262 | 0.1° | 4.5° |
| C14 | C11 | C12 | N13 | 179.2° | 179.7° |
| C14 | C11 | C12 | N26 | 0.6° | 0.2° |
| C11 | C14 | O15 | C16 | 178.9° | 179.9° |
| C11 | C14 | C16 | C17 | 113.4° | 5.5° |
| C11 | C14 | C16 | C21 | 66.2° | 174.1° |
| N13 | C12 | N26 | H261 | 0.1° | 4.9° |
| N13 | C12 | N26 | H262 | 179.9° | 175.0° |
| C12 | N26 | H261 | H262 | 180.0° | 179.9° |
| O15 | C14 | C16 | C17 | 67.7° | 174.6° |
| O15 | C14 | C16 | C21 | 112.7° | 5.8° |
| C14 | C16 | C17 | C21 | 179.6° | 179.6° |
| C14 | C16 | C17 | C18 | 179.5° | 179.9° |
| C14 | C16 | C17 | F24 | 0.6° | 0.2° |
| C14 | C16 | C21 | C20 | 179.4° | 179.9° |
| C14 | C16 | C21 | O22 | 0.8° | 0.1° |
| C16 | C17 | C18 | F24 | 179.9° | 179.7° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C16 | C17 | C18 | F25 | 180.0° | 179.8° |
| C17 | C16 | C21 | C20 | 0.2° | 0.5° |
| C17 | C16 | C21 | O22 | 179.6° | 179.7° |
| C21 | C16 | C17 | C18 | 0.1° | 0.5° |
| C21 | C16 | C17 | F24 | 179.8° | 179.8° |
| C16 | C21 | C20 | C19 | 0.0° | 0.3° |
| C16 | C21 | C20 | O22 | 179.8° | 179.8° |
| C16 | C21 | C20 | H20 | 180.0° | 179.8° |
| C16 | C21 | O22 | C23 | 157.4° | 179.8° |
| C17 | C18 | C19 | F25 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| F24 | C17 | C18 | C19 | 180.0° | 179.9° |
| F24 | C17 | C18 | F25 | 0.2° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| F25 | C18 | C19 | C20 | 179.9° | 180.0° |
| F25 | C18 | C19 | H19 | 0.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | O22 | 179.8° | 180.0° |
| H19 | C19 | C20 | C21 | 179.8° | 180.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| C20 | C21 | O22 | C23 | 22.9° | 0.0° |
| H20 | C20 | C21 | O22 | 0.3° | 0.0° |
| C21 | O22 | C23 | H231 | 51.5° | 60.0° |
| C21 | O22 | C23 | H232 | 171.6° | 60.0° |
| C21 | O22 | C23 | H233 | 68.4° | 180.0° |
| O22 | C23 | H231 | H232 | 120.0° | 120.1° |
| O22 | C23 | H231 | H233 | 120.0° | 120.0° |
| O22 | C23 | H232 | H233 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 119.9° |
| C28 | S27 | O29 | O30 | 119.6° | 135.8° |
| S27 | C28 | H281 | H282 | 120.0° | 120.0° |
| S27 | C28 | H281 | H283 | 120.0° | 120.0° |
| S27 | C28 | H282 | H283 | 120.0° | 120.0° |
| O29 | S27 | C28 | H281 | 89.2° | 49.7° |
| O29 | S27 | C28 | H282 | 30.8° | 70.3° |
| O29 | S27 | C28 | H283 | 150.8° | 169.7° |
| O30 | S27 | C28 | H281 | 151.2° | 169.7° |
| O30 | S27 | C28 | H282 | 88.8° | 70.3° |
| O30 | S27 | C28 | H283 | 31.3° | 49.7° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
