TEI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.74Å | 1.72Å | Aromatic |
| S1 | C5 | sing | 1.79Å | 1.74Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.50Å | Aromatic |
| N3 | C4 | sing | 1.30Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C19 | sing | 1.51Å | 1.50Å | |
| C5 | C20 | sing | 1.46Å | 1.54Å | |
| C6 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.62Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | C12 | sing | 1.43Å | 1.53Å | |
| C9 | C10 | doub | 1.39Å | 1.57Å | Aromatic |
| C9 | O14 | sing | 1.36Å | 1.43Å | |
| C10 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | N13 | trip | 1.14Å | 1.15Å | |
| O14 | C15 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | sing | 1.53Å | 1.58Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.11Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C20 | O21 | sing | 1.35Å | 1.24Å | |
| C20 | O22 | doub | 1.22Å | 1.23Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 91.7° | 97.6° |
| S1 | C2 | N3 | 111.0° | 102.5° |
| S1 | C2 | C6 | 122.0° | 128.7° |
| S1 | C5 | C4 | 111.0° | 100.5° |
| S1 | C5 | C20 | 121.5° | 129.8° |
| N3 | C2 | C6 | 127.0° | 128.8° |
| C2 | N3 | C4 | 115.4° | 121.6° |
| C2 | C6 | C7 | 118.4° | 120.0° |
| C2 | C6 | C11 | 119.3° | 120.0° |
| N3 | C4 | C5 | 110.9° | 117.8° |
| N3 | C4 | C19 | 120.0° | 121.1° |
| C5 | C4 | C19 | 129.1° | 121.1° |
| C4 | C5 | C20 | 127.5° | 129.7° |
| C4 | C19 | H191 | 120.0° | 109.5° |
| C4 | C19 | H192 | 108.4° | 109.5° |
| C4 | C19 | H193 | 108.4° | 109.5° |
| C5 | C20 | O21 | 121.9° | 120.0° |
| C5 | C20 | O22 | 114.5° | 120.0° |
| C7 | C6 | C11 | 122.4° | 120.0° |
| C6 | C7 | C8 | 119.3° | 119.7° |
| C6 | C7 | H7 | 120.7° | 120.2° |
| C6 | C11 | C10 | 116.8° | 120.2° |
| C6 | C11 | H11 | 129.9° | 119.9° |
| C8 | C7 | H7 | 120.0° | 120.1° |
| C7 | C8 | C9 | 120.7° | 119.8° |
| C7 | C8 | C12 | 121.6° | 120.1° |
| C9 | C8 | C12 | 117.7° | 120.1° |
| C8 | C9 | C10 | 122.0° | 120.0° |
| C8 | C9 | O14 | 116.7° | 120.0° |
| C8 | C12 | N13 | 178.3° | 180.0° |
| C10 | C9 | O14 | 121.3° | 120.0° |
| C9 | C10 | C11 | 118.8° | 120.3° |
| C9 | C10 | H10 | 127.6° | 119.9° |
| C9 | O14 | C15 | 116.4° | 106.8° |
| C11 | C10 | H10 | 113.6° | 119.8° |
| C10 | C11 | H11 | 113.2° | 119.9° |
| O14 | C15 | C16 | 111.6° | 109.5° |
| O14 | C15 | H151 | 111.4° | 109.5° |
| O14 | C15 | H152 | 111.4° | 109.5° |
| C16 | C15 | H151 | 111.5° | 109.5° |
| C16 | C15 | H152 | 111.5° | 109.5° |
| C15 | C16 | C17 | 112.1° | 109.5° |
| C15 | C16 | C18 | 110.4° | 109.5° |
| C15 | C16 | H16 | 106.6° | 109.5° |
| H151 | C15 | H152 | 98.9° | 109.4° |
| C17 | C16 | C18 | 108.5° | 109.5° |
| C17 | C16 | H16 | 108.7° | 109.5° |
| C16 | C17 | H171 | 112.1° | 109.5° |
| C16 | C17 | H172 | 111.3° | 109.5° |
| C16 | C17 | H173 | 111.2° | 109.5° |
| C18 | C16 | H16 | 110.4° | 109.5° |
| C16 | C18 | H181 | 110.5° | 109.5° |
| C16 | C18 | H182 | 111.8° | 109.4° |
| C16 | C18 | H183 | 111.8° | 109.5° |
| H171 | C17 | H172 | 111.3° | 109.5° |
| H171 | C17 | H173 | 111.3° | 109.4° |
| H172 | C17 | H173 | 99.1° | 109.4° |
| H181 | C18 | H182 | 111.9° | 109.4° |
| H181 | C18 | H183 | 111.9° | 109.5° |
| H182 | C18 | H183 | 98.5° | 109.5° |
| H191 | C19 | H192 | 108.4° | 109.4° |
| H191 | C19 | H193 | 108.4° | 109.5° |
| H192 | C19 | H193 | 101.6° | 109.5° |
| O21 | C20 | O22 | 123.6° | 120.0° |
| C20 | O21 | H21 | 121.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N3 | C6 | 179.9° | 179.8° |
| S1 | C2 | N3 | C4 | 0.1° | 0.5° |
| C2 | S1 | C5 | C4 | 0.1° | 0.0° |
| C2 | S1 | C5 | C20 | 179.8° | 179.9° |
| S1 | C2 | C6 | C7 | 155.8° | 0.1° |
| S1 | C2 | C6 | C11 | 24.1° | 180.0° |
| C5 | S1 | C2 | N3 | 0.1° | 0.3° |
| C5 | S1 | C2 | C6 | 180.0° | 180.0° |
| S1 | C5 | C4 | N3 | 0.1° | 0.3° |
| S1 | C5 | C4 | C20 | 179.9° | 179.9° |
| S1 | C5 | C4 | C19 | 180.0° | 180.0° |
| S1 | C5 | C20 | O21 | 179.7° | 0.1° |
| S1 | C5 | C20 | O22 | 0.2° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.6° |
| C2 | N3 | C4 | C19 | 179.9° | 179.7° |
| N3 | C2 | C6 | C7 | 24.1° | 179.6° |
| N3 | C2 | C6 | C11 | 156.0° | 0.3° |
| C6 | C2 | N3 | C4 | 180.0° | 179.7° |
| C2 | C6 | C7 | C11 | 179.9° | 179.9° |
| C2 | C6 | C7 | C8 | 180.0° | 179.8° |
| C2 | C6 | C7 | H7 | 0.1° | 0.1° |
| C2 | C6 | C11 | C10 | 180.0° | 180.0° |
| C2 | C6 | C11 | H11 | 0.0° | 0.1° |
| N3 | C4 | C5 | C19 | 179.9° | 179.6° |
| N3 | C4 | C5 | C20 | 179.8° | 179.6° |
| N3 | C4 | C19 | H191 | 180.0° | 89.6° |
| N3 | C4 | C19 | H192 | 54.8° | 30.3° |
| N3 | C4 | C19 | H193 | 54.8° | 150.4° |
| C5 | C4 | C19 | H191 | 0.1° | 90.0° |
| C5 | C4 | C19 | H192 | 125.3° | 150.1° |
| C5 | C4 | C19 | H193 | 125.1° | 30.0° |
| C4 | C5 | C20 | O21 | 0.3° | 180.0° |
| C4 | C5 | C20 | O22 | 179.9° | 0.1° |
| C19 | C4 | C5 | C20 | 0.1° | 0.1° |
| C4 | C19 | H191 | H192 | 125.2° | 120.0° |
| C4 | C19 | H191 | H193 | 125.2° | 120.0° |
| C4 | C19 | H192 | H193 | 114.1° | 120.0° |
| C5 | C20 | O21 | O22 | 179.9° | 179.9° |
| C5 | C20 | O21 | H21 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.1° | 0.6° |
| C6 | C7 | C8 | C12 | 180.0° | 180.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.0° |
| C7 | C6 | C11 | H11 | 179.9° | 179.9° |
| C11 | C6 | C7 | C8 | 0.1° | 0.3° |
| C11 | C6 | C7 | H7 | 179.9° | 179.9° |
| C6 | C11 | C10 | C9 | 0.0° | 0.0° |
| C6 | C11 | C10 | H11 | 180.0° | 179.9° |
| C6 | C11 | C10 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C12 | 179.9° | 179.5° |
| C7 | C8 | C9 | C10 | 0.0° | 0.6° |
| C7 | C8 | C9 | O14 | 180.0° | 179.8° |
| C7 | C8 | C12 | N13 | 173.2° | 66.5° |
| H7 | C7 | C8 | C9 | 179.9° | 179.8° |
| H7 | C7 | C8 | C12 | 0.0° | 0.3° |
| C8 | C9 | C10 | O14 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C8 | C9 | C10 | H10 | 179.9° | 179.7° |
| C9 | C8 | C12 | N13 | 6.9° | 114.0° |
| C8 | C9 | O14 | C15 | 179.9° | 179.7° |
| C12 | C8 | C9 | C10 | 179.9° | 180.0° |
| C12 | C8 | C9 | O14 | 0.1° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C10 | C9 | O14 | C15 | 0.1° | 0.0° |
| O14 | C9 | C10 | C11 | 179.9° | 180.0° |
| O14 | C9 | C10 | H10 | 0.1° | 0.0° |
| C9 | O14 | C15 | C16 | 174.4° | 180.0° |
| C9 | O14 | C15 | H151 | 49.1° | 60.0° |
| C9 | O14 | C15 | H152 | 60.3° | 60.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.1° |
| O14 | C15 | C16 | H151 | 125.3° | 120.0° |
| O14 | C15 | C16 | H152 | 125.3° | 120.0° |
| O14 | C15 | H151 | H152 | 117.3° | 120.0° |
| O14 | C15 | C16 | C17 | 54.0° | 180.0° |
| O14 | C15 | C16 | C18 | 175.2° | 60.0° |
| O14 | C15 | C16 | H16 | 64.8° | 60.0° |
| C16 | C15 | H151 | H152 | 117.4° | 120.0° |
| C15 | C16 | C17 | C18 | 122.2° | 120.0° |
| C15 | C16 | C17 | H16 | 117.6° | 120.0° |
| C15 | C16 | C18 | H16 | 117.7° | 120.0° |
| C15 | C16 | C17 | H171 | 180.0° | 180.0° |
| C15 | C16 | C17 | H172 | 54.7° | 60.0° |
| C15 | C16 | C17 | H173 | 54.7° | 60.0° |
| C15 | C16 | C18 | H181 | 180.0° | 59.9° |
| C15 | C16 | C18 | H182 | 54.7° | 60.0° |
| C15 | C16 | C18 | H183 | 54.7° | 180.0° |
| H151 | C15 | C16 | C17 | 71.3° | 60.0° |
| H151 | C15 | C16 | C18 | 49.9° | 60.0° |
| H151 | C15 | C16 | H16 | 169.9° | 180.0° |
| H152 | C15 | C16 | C17 | 179.3° | 60.0° |
| H152 | C15 | C16 | C18 | 59.6° | 180.0° |
| H152 | C15 | C16 | H16 | 60.4° | 60.0° |
| C17 | C16 | C18 | H16 | 119.0° | 120.0° |
| C16 | C17 | H171 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H173 | 125.2° | 120.0° |
| C16 | C17 | H172 | H173 | 117.1° | 120.1° |
| C17 | C16 | C18 | H181 | 56.7° | 60.0° |
| C17 | C16 | C18 | H182 | 68.5° | 180.0° |
| C17 | C16 | C18 | H183 | 178.0° | 60.0° |
| C18 | C16 | C17 | H171 | 57.7° | 60.0° |
| C18 | C16 | C17 | H172 | 177.0° | 180.0° |
| C18 | C16 | C17 | H173 | 67.6° | 60.0° |
| C16 | C18 | H181 | H182 | 125.3° | 119.9° |
| C16 | C18 | H181 | H183 | 125.3° | 120.1° |
| C16 | C18 | H182 | H183 | 117.7° | 120.0° |
| H16 | C16 | C17 | H171 | 62.4° | 60.0° |
| H16 | C16 | C17 | H172 | 62.9° | 60.0° |
| H16 | C16 | C17 | H173 | 172.3° | 180.0° |
| H16 | C16 | C18 | H181 | 62.3° | 180.0° |
| H16 | C16 | C18 | H182 | 172.4° | 60.0° |
| H16 | C16 | C18 | H183 | 63.0° | 60.0° |
| H171 | C17 | H172 | H173 | 117.2° | 119.9° |
| H181 | C18 | H182 | H183 | 117.8° | 120.0° |
| H191 | C19 | H192 | H193 | 114.1° | 119.9° |
| O22 | C20 | O21 | H21 | 0.1° | 0.1° |
