LTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C1 | doub | 1.38Å | 1.44Å | |
| C5 | C4 | sing | 1.41Å | 1.41Å | |
| C5 | C10 | sing | 1.46Å | 1.48Å | |
| C18 | C19 | doub | 1.37Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.52Å | 1.50Å | |
| C19 | C13 | sing | 1.51Å | 1.51Å | |
| C1 | N2 | sing | 1.34Å | 1.33Å | |
| C1 | S24 | sing | 1.76Å | 1.75Å | |
| C13 | S24 | sing | 1.81Å | 1.86Å | |
| C4 | N6 | doub | 1.34Å | 1.40Å | |
| C4 | S3 | sing | 1.72Å | 1.73Å | |
| C10 | N12 | sing | 1.35Å | 1.36Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C7 | N9 | sing | 1.35Å | 1.37Å | |
| C7 | N6 | sing | 1.33Å | 1.38Å | |
| C7 | O8 | doub | 1.22Å | 1.22Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.52Å | 1.51Å | |
| C15 | C14 | sing | 1.52Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| N2 | S3 | sing | 1.69Å | 1.68Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å | |
| N9 | H91N | sing | 0.97Å | 1.00Å | |
| N9 | H92N | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 118.9° | 120.0° |
| C22 | C21 | C20 | 119.1° | 120.1° |
| C21 | C22 | H22 | 120.6° | 120.0° |
| C22 | C21 | H21 | 120.4° | 119.9° |
| C22 | C23 | C18 | 122.5° | 119.6° |
| C23 | C22 | H22 | 120.5° | 120.0° |
| C22 | C23 | H23 | 118.8° | 120.2° |
| C21 | C20 | C19 | 121.7° | 119.6° |
| C20 | C21 | H21 | 120.5° | 120.0° |
| C21 | C20 | H20 | 119.2° | 120.2° |
| C23 | C18 | C19 | 119.1° | 120.3° |
| C23 | C18 | C17 | 117.8° | 119.5° |
| C18 | C23 | H23 | 118.8° | 120.2° |
| C20 | C19 | C18 | 118.7° | 120.3° |
| C20 | C19 | C13 | 118.1° | 119.5° |
| C19 | C20 | H20 | 119.1° | 120.2° |
| C1 | C5 | C4 | 108.1° | 113.7° |
| C1 | C5 | C10 | 131.0° | 123.2° |
| C5 | C1 | N2 | 117.5° | 116.4° |
| C5 | C1 | S24 | 126.3° | 121.8° |
| C4 | C5 | C10 | 120.9° | 123.1° |
| C5 | C4 | N6 | 126.0° | 127.1° |
| C5 | C4 | S3 | 110.4° | 105.7° |
| C5 | C10 | N12 | 115.8° | 120.0° |
| C5 | C10 | O11 | 122.9° | 120.0° |
| C19 | C18 | C17 | 123.2° | 120.2° |
| C18 | C19 | C13 | 123.2° | 120.1° |
| C18 | C17 | C16 | 111.3° | 108.4° |
| C18 | C17 | H171 | 109.0° | 109.6° |
| C18 | C17 | H172 | 109.0° | 109.6° |
| C19 | C13 | S24 | 114.2° | 109.6° |
| C19 | C13 | C14 | 111.0° | 108.4° |
| C19 | C13 | H13 | 106.9° | 109.6° |
| N2 | C1 | S24 | 116.2° | 121.8° |
| C1 | N2 | S3 | 109.6° | 107.9° |
| C1 | N2 | H2 | 109.4° | 126.0° |
| C1 | S24 | C13 | 106.1° | 100.0° |
| S24 | C13 | C14 | 113.6° | 109.6° |
| S24 | C13 | H13 | 103.6° | 109.8° |
| N6 | C4 | S3 | 123.6° | 127.2° |
| C4 | N6 | C7 | 128.1° | 119.9° |
| C4 | S3 | N2 | 94.3° | 96.3° |
| N12 | C10 | O11 | 121.3° | 120.0° |
| C10 | N12 | H121 | 120.0° | 120.0° |
| C10 | N12 | H122 | 120.0° | 120.0° |
| N9 | C7 | N6 | 112.7° | 120.0° |
| N9 | C7 | O8 | 122.2° | 120.0° |
| C7 | N9 | H91N | 120.0° | 120.0° |
| C7 | N9 | H92N | 120.0° | 120.0° |
| N6 | C7 | O8 | 125.0° | 120.0° |
| C17 | C16 | C15 | 111.6° | 111.0° |
| C16 | C17 | H171 | 109.0° | 109.7° |
| C16 | C17 | H172 | 109.0° | 109.6° |
| C17 | C16 | H161 | 108.9° | 109.2° |
| C17 | C16 | H162 | 108.9° | 109.1° |
| C16 | C15 | C14 | 111.0° | 114.5° |
| C15 | C16 | H161 | 109.0° | 109.2° |
| C15 | C16 | H162 | 108.9° | 109.2° |
| C16 | C15 | H151 | 109.1° | 108.5° |
| C16 | C15 | H152 | 109.1° | 108.4° |
| C15 | C14 | C13 | 114.3° | 110.9° |
| C14 | C15 | H151 | 109.1° | 108.5° |
| C14 | C15 | H152 | 109.1° | 108.5° |
| C15 | C14 | H141 | 108.2° | 109.2° |
| C15 | C14 | H142 | 108.2° | 109.2° |
| C14 | C13 | H13 | 106.6° | 109.7° |
| C13 | C14 | H141 | 108.2° | 109.1° |
| C13 | C14 | H142 | 108.2° | 109.1° |
| S3 | N2 | H2 | 109.5° | 126.1° |
| H171 | C17 | H172 | 109.5° | 109.8° |
| H121 | N12 | H122 | 120.0° | 120.0° |
| H91N | N9 | H92N | 120.0° | 120.0° |
| H161 | C16 | H162 | 109.5° | 109.2° |
| H151 | C15 | H152 | 109.5° | 108.3° |
| H141 | C14 | H142 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.1° | 0.0° |
| C22 | C21 | C20 | C19 | 0.7° | 0.1° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| C22 | C21 | C20 | H20 | 179.4° | 180.0° |
| C23 | C22 | C21 | C20 | 0.4° | 0.1° |
| C22 | C23 | C18 | H23 | 180.0° | 180.0° |
| C22 | C23 | C18 | C19 | 0.0° | 0.1° |
| C22 | C23 | C18 | C17 | 179.6° | 179.9° |
| C23 | C22 | C21 | H21 | 179.6° | 179.9° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.5° | 0.0° |
| C21 | C20 | C19 | C13 | 179.8° | 179.9° |
| C20 | C21 | C22 | H22 | 179.6° | 179.8° |
| C23 | C18 | C19 | C20 | 0.2° | 0.1° |
| C23 | C18 | C19 | C17 | 179.5° | 179.9° |
| C23 | C18 | C19 | C13 | 179.4° | 179.9° |
| C23 | C18 | C17 | C16 | 118.4° | 109.4° |
| C18 | C23 | C22 | H22 | 179.9° | 179.7° |
| C23 | C18 | C17 | H171 | 1.8° | 10.3° |
| C23 | C18 | C17 | H172 | 121.3° | 130.9° |
| C20 | C19 | C18 | C13 | 179.2° | 179.9° |
| C20 | C19 | C18 | C17 | 179.3° | 179.9° |
| C20 | C19 | C13 | S24 | 107.9° | 131.0° |
| C20 | C19 | C13 | C14 | 122.0° | 109.4° |
| C19 | C20 | C21 | H21 | 179.3° | 180.0° |
| C20 | C19 | C13 | H13 | 6.2° | 10.3° |
| C1 | C5 | C4 | C10 | 179.0° | 179.8° |
| C5 | C1 | N2 | S24 | 179.5° | 180.0° |
| C5 | C1 | S24 | C13 | 144.8° | 180.0° |
| C1 | C5 | C4 | N6 | 178.3° | 180.0° |
| C1 | C5 | C4 | S3 | 0.7° | 0.0° |
| C1 | C5 | C10 | N12 | 14.3° | 180.0° |
| C1 | C5 | C10 | O11 | 166.9° | 0.1° |
| C5 | C1 | N2 | S3 | 0.0° | 0.0° |
| C5 | C1 | N2 | H2 | 120.1° | 180.0° |
| C4 | C5 | C1 | N2 | 0.4° | 0.0° |
| C4 | C5 | C1 | S24 | 179.0° | 180.0° |
| C5 | C4 | N6 | S3 | 178.9° | 180.0° |
| C4 | C5 | C10 | N12 | 166.9° | 0.2° |
| C4 | C5 | C10 | O11 | 11.9° | 179.7° |
| C5 | C4 | N6 | C7 | 178.6° | 180.0° |
| C5 | C4 | S3 | N2 | 0.6° | 0.0° |
| C10 | C5 | C1 | N2 | 179.3° | 179.8° |
| C10 | C5 | C1 | S24 | 0.1° | 0.2° |
| C10 | C5 | C4 | N6 | 0.7° | 0.2° |
| C10 | C5 | C4 | S3 | 179.7° | 179.8° |
| C5 | C10 | N12 | O11 | 178.9° | 179.9° |
| C5 | C10 | N12 | H121 | 178.9° | 0.0° |
| C5 | C10 | N12 | H122 | 1.1° | 179.9° |
| C18 | C19 | C13 | S24 | 71.3° | 49.0° |
| C19 | C18 | C17 | C16 | 62.0° | 70.7° |
| C18 | C19 | C13 | C14 | 58.7° | 70.7° |
| C19 | C18 | C23 | H23 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.5° | 179.9° |
| C19 | C18 | C17 | H171 | 177.7° | 169.6° |
| C19 | C18 | C17 | H172 | 58.2° | 49.0° |
| C18 | C19 | C13 | H13 | 174.6° | 169.6° |
| C17 | C18 | C19 | C13 | 0.1° | 0.0° |
| C18 | C17 | C16 | H171 | 120.3° | 119.7° |
| C18 | C17 | C16 | H172 | 120.2° | 119.6° |
| C18 | C17 | C16 | C15 | 84.1° | 85.6° |
| C17 | C18 | C23 | H23 | 0.4° | 0.1° |
| C18 | C17 | H171 | H172 | 119.2° | 120.5° |
| C18 | C17 | C16 | H161 | 36.3° | 34.8° |
| C18 | C17 | C16 | H162 | 155.7° | 154.0° |
| C19 | C13 | S24 | C1 | 86.7° | 65.0° |
| C19 | C13 | S24 | C14 | 128.8° | 118.9° |
| C19 | C13 | S24 | H13 | 116.0° | 120.5° |
| C19 | C13 | C14 | C15 | 79.3° | 85.6° |
| C19 | C13 | C14 | H13 | 116.1° | 119.7° |
| C13 | C19 | C20 | H20 | 0.2° | 0.1° |
| C19 | C13 | C14 | H141 | 41.4° | 34.8° |
| C19 | C13 | C14 | H142 | 160.0° | 154.0° |
| N2 | C1 | S24 | C13 | 35.7° | 0.0° |
| C1 | N2 | S3 | C4 | 0.4° | 0.0° |
| C1 | N2 | S3 | H2 | 120.0° | 180.0° |
| C1 | S24 | C13 | C14 | 144.5° | 176.1° |
| S24 | C1 | N2 | S3 | 179.5° | 180.0° |
| C1 | S24 | C13 | H13 | 29.3° | 55.5° |
| S24 | C1 | N2 | H2 | 60.4° | 0.0° |
| S24 | C13 | C14 | C15 | 51.1° | 34.1° |
| S24 | C13 | C14 | H13 | 113.5° | 120.6° |
| S24 | C13 | C14 | H141 | 171.8° | 154.5° |
| S24 | C13 | C14 | H142 | 69.6° | 86.3° |
| C4 | N6 | C7 | N9 | 179.2° | 180.0° |
| C4 | N6 | C7 | O8 | 0.2° | 0.1° |
| N6 | C4 | S3 | N2 | 178.4° | 180.0° |
| S3 | C4 | N6 | C7 | 0.3° | 0.0° |
| C4 | S3 | N2 | H2 | 120.4° | 180.0° |
| C10 | N12 | H121 | H122 | 180.0° | 179.9° |
| O11 | C10 | N12 | H121 | 0.0° | 180.0° |
| O11 | C10 | N12 | H122 | 180.0° | 0.0° |
| N9 | C7 | N6 | O8 | 179.4° | 179.9° |
| C7 | N9 | H91N | H92N | 180.0° | 179.9° |
| N6 | C7 | N9 | H91N | 179.5° | 0.1° |
| N6 | C7 | N9 | H92N | 0.5° | 180.0° |
| O8 | C7 | N9 | H91N | 0.0° | 179.9° |
| O8 | C7 | N9 | H92N | 180.0° | 0.0° |
| C17 | C16 | C15 | H161 | 120.3° | 120.4° |
| C17 | C16 | C15 | H162 | 120.3° | 120.4° |
| C17 | C16 | C15 | C14 | 75.9° | 68.1° |
| C16 | C17 | H171 | H172 | 119.2° | 120.6° |
| C17 | C16 | H161 | H162 | 119.0° | 119.2° |
| C17 | C16 | C15 | H151 | 163.9° | 170.6° |
| C17 | C16 | C15 | H152 | 44.4° | 53.2° |
| C16 | C15 | C14 | H151 | 120.2° | 121.3° |
| C16 | C15 | C14 | H152 | 120.2° | 121.3° |
| C16 | C15 | C14 | C13 | 74.4° | 68.1° |
| C15 | C16 | C17 | H171 | 155.7° | 154.8° |
| C15 | C16 | C17 | H172 | 36.2° | 34.1° |
| C15 | C16 | H161 | H162 | 119.1° | 119.3° |
| C16 | C15 | H151 | H152 | 119.3° | 117.5° |
| C16 | C15 | C14 | H141 | 46.3° | 52.2° |
| C16 | C15 | C14 | H142 | 164.9° | 171.5° |
| C15 | C14 | C13 | H141 | 120.7° | 120.4° |
| C15 | C14 | C13 | H142 | 120.7° | 120.4° |
| C15 | C14 | C13 | H13 | 164.6° | 154.7° |
| C14 | C15 | C16 | H161 | 44.4° | 52.2° |
| C14 | C15 | C16 | H162 | 163.8° | 171.5° |
| C14 | C15 | H151 | H152 | 119.3° | 117.6° |
| C15 | C14 | H141 | H142 | 117.8° | 119.4° |
| C13 | C14 | C15 | H151 | 165.3° | 170.6° |
| C13 | C14 | C15 | H152 | 45.8° | 53.1° |
| C13 | C14 | H141 | H142 | 117.8° | 119.2° |
| H22 | C22 | C21 | H21 | 0.4° | 0.3° |
| H22 | C22 | C23 | H23 | 0.1° | 0.2° |
| H21 | C21 | C20 | H20 | 0.7° | 0.0° |
| H171 | C17 | C16 | H161 | 84.0° | 84.9° |
| H171 | C17 | C16 | H162 | 35.4° | 34.4° |
| H172 | C17 | C16 | H161 | 156.5° | 154.4° |
| H172 | C17 | C16 | H162 | 84.1° | 86.3° |
| H13 | C13 | C14 | H141 | 74.7° | 84.9° |
| H13 | C13 | C14 | H142 | 43.9° | 34.3° |
| H161 | C16 | C15 | H151 | 75.8° | 69.1° |
| H161 | C16 | C15 | H152 | 164.7° | 173.5° |
| H162 | C16 | C15 | H151 | 43.6° | 50.2° |
| H162 | C16 | C15 | H152 | 75.9° | 67.2° |
| H151 | C15 | C14 | H141 | 74.0° | 69.1° |
| H151 | C15 | C14 | H142 | 44.6° | 50.2° |
| H152 | C15 | C14 | H141 | 166.5° | 173.5° |
| H152 | C15 | C14 | H142 | 74.9° | 67.2° |
