T1Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N22 | sing | 1.38Å | 1.37Å | |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| N7 | C4 | sing | 1.37Å | 1.44Å | |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.41Å | 1.45Å | |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | N7 | sing | 1.35Å | 1.38Å | |
| C11 | N7 | sing | 1.46Å | 1.47Å | |
| O12 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.46Å | 1.42Å | |
| C13 | C9 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | doub | 1.37Å | 1.41Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| F20 | C14 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| N21 | C15 | sing | 1.40Å | 1.35Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | F19 | sing | 1.35Å | 1.35Å | |
| S23 | N21 | sing | 1.66Å | 1.62Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| N22 | C29 | sing | 1.46Å | 1.46Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| O26 | S23 | doub | 1.42Å | 1.47Å | |
| S23 | C24 | sing | 1.81Å | 1.84Å | |
| S23 | O25 | doub | 1.42Å | 1.47Å | |
| C27 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C31 | C30 | sing | 1.53Å | 1.54Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| O32 | C31 | sing | 1.43Å | 1.41Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| O32 | HO32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 117.2° | 121.2° |
| N1 | C6 | C5 | 119.9° | 118.6° |
| N1 | C6 | H6 | 120.0° | 120.7° |
| N1 | C2 | N3 | 126.4° | 122.4° |
| N1 | C2 | N22 | 116.7° | 118.8° |
| N3 | C2 | N22 | 116.9° | 118.8° |
| C2 | N3 | C4 | 117.3° | 120.5° |
| C2 | N22 | C29 | 127.0° | 120.0° |
| C2 | N22 | HN22 | 105.0° | 120.0° |
| N3 | C4 | N7 | 122.5° | 120.9° |
| N3 | C4 | C5 | 119.7° | 118.7° |
| N7 | C4 | C5 | 117.8° | 120.4° |
| C4 | N7 | C8 | 124.1° | 120.7° |
| C4 | N7 | C11 | 117.0° | 119.7° |
| C4 | C5 | C10 | 119.3° | 120.2° |
| C4 | C5 | C6 | 119.5° | 118.5° |
| C10 | C5 | C6 | 121.2° | 121.3° |
| C5 | C10 | C9 | 120.2° | 119.0° |
| C5 | C10 | H10 | 119.9° | 120.4° |
| C5 | C6 | H6 | 120.0° | 120.7° |
| C8 | N7 | C11 | 118.8° | 119.7° |
| N7 | C8 | O12 | 120.9° | 119.8° |
| N7 | C8 | C9 | 118.0° | 120.3° |
| N7 | C11 | H11 | 109.5° | 109.5° |
| N7 | C11 | H11A | 109.4° | 109.4° |
| N7 | C11 | H11B | 109.4° | 109.5° |
| O12 | C8 | C9 | 121.1° | 119.9° |
| C8 | C9 | C13 | 120.2° | 120.3° |
| C8 | C9 | C10 | 120.5° | 119.4° |
| C13 | C9 | C10 | 119.3° | 120.3° |
| C9 | C13 | C14 | 120.0° | 120.2° |
| C9 | C13 | C18 | 120.3° | 120.1° |
| C9 | C10 | H10 | 119.9° | 120.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| C14 | C13 | C18 | 119.7° | 119.7° |
| C13 | C14 | F20 | 119.8° | 120.1° |
| C13 | C14 | C15 | 120.4° | 119.8° |
| C13 | C18 | C17 | 120.2° | 120.0° |
| C13 | C18 | F19 | 119.9° | 120.0° |
| F20 | C14 | C15 | 119.8° | 120.1° |
| C14 | C15 | N21 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| N21 | C15 | C16 | 120.1° | 120.0° |
| C15 | N21 | S23 | 127.0° | 120.0° |
| C15 | N21 | HN21 | 104.9° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.2° |
| C15 | C16 | H16 | 120.0° | 119.9° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C16 | C17 | C18 | 119.9° | 120.3° |
| C16 | C17 | H17 | 120.1° | 119.8° |
| C18 | C17 | H17 | 120.1° | 119.9° |
| C17 | C18 | F19 | 119.9° | 120.1° |
| S23 | N21 | HN21 | 104.9° | 120.0° |
| N21 | S23 | O26 | 112.5° | 104.2° |
| N21 | S23 | C24 | 101.1° | 104.5° |
| N21 | S23 | O25 | 112.5° | 104.3° |
| C29 | N22 | HN22 | 104.9° | 120.0° |
| N22 | C29 | C30 | 111.9° | 109.5° |
| N22 | C29 | H29 | 108.9° | 109.5° |
| N22 | C29 | H29A | 108.9° | 109.5° |
| O26 | S23 | C24 | 105.8° | 110.5° |
| O26 | S23 | O25 | 117.0° | 121.0° |
| C24 | S23 | O25 | 106.0° | 110.6° |
| S23 | C24 | C27 | 112.2° | 109.5° |
| S23 | C24 | H24 | 108.8° | 109.5° |
| S23 | C24 | H24A | 108.8° | 109.4° |
| C27 | C24 | H24 | 108.8° | 109.5° |
| C27 | C24 | H24A | 108.8° | 109.5° |
| C24 | C27 | C28 | 113.0° | 109.4° |
| C24 | C27 | H27 | 108.6° | 109.4° |
| C24 | C27 | H27A | 108.6° | 109.4° |
| H24 | C24 | H24A | 109.5° | 109.4° |
| C28 | C27 | H27 | 108.6° | 109.5° |
| C28 | C27 | H27A | 108.6° | 109.5° |
| C27 | C28 | H28 | 109.5° | 109.5° |
| C27 | C28 | H28A | 109.4° | 109.5° |
| C27 | C28 | H28B | 109.4° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.4° |
| H28A | C28 | H28B | 109.5° | 109.4° |
| C30 | C29 | H29 | 108.9° | 109.5° |
| C30 | C29 | H29A | 108.8° | 109.5° |
| C29 | C30 | C31 | 113.1° | 109.5° |
| C29 | C30 | H30 | 108.5° | 109.5° |
| C29 | C30 | H30A | 108.5° | 109.5° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| C31 | C30 | H30 | 108.5° | 109.4° |
| C31 | C30 | H30A | 108.5° | 109.4° |
| C30 | C31 | O32 | 110.2° | 109.5° |
| C30 | C31 | H31 | 109.3° | 109.5° |
| C30 | C31 | H31A | 109.3° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.5° |
| O32 | C31 | H31 | 109.3° | 109.4° |
| O32 | C31 | H31A | 109.3° | 109.5° |
| C31 | O32 | HO32 | 109.5° | 114.1° |
| H31 | C31 | H31A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N3 | 0.4° | 0.0° |
| C6 | N1 | C2 | N22 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.0° |
| N1 | C6 | C5 | C10 | 179.8° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C2 | N3 | N22 | 179.6° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| C2 | N1 | C6 | H6 | 179.7° | 180.0° |
| N1 | C2 | N22 | C29 | 179.9° | 0.0° |
| N1 | C2 | N22 | HN22 | 57.8° | 179.9° |
| C2 | N3 | C4 | N7 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| N3 | C2 | N22 | C29 | 0.3° | 180.0° |
| N3 | C2 | N22 | HN22 | 122.6° | 0.0° |
| N22 | C2 | N3 | C4 | 180.0° | 180.0° |
| C2 | N22 | C29 | HN22 | 122.3° | 180.0° |
| C2 | N22 | C29 | C30 | 49.0° | 180.0° |
| C2 | N22 | C29 | H29 | 71.4° | 60.0° |
| C2 | N22 | C29 | H29A | 169.3° | 60.0° |
| N3 | C4 | N7 | C5 | 179.5° | 180.0° |
| N3 | C4 | C5 | C10 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.0° |
| N3 | C4 | N7 | C8 | 179.7° | 180.0° |
| N3 | C4 | N7 | C11 | 0.4° | 0.0° |
| N7 | C4 | C5 | C10 | 0.3° | 0.0° |
| N7 | C4 | C5 | C6 | 180.0° | 180.0° |
| C4 | N7 | C8 | C11 | 179.9° | 180.0° |
| C4 | N7 | C8 | O12 | 180.0° | 180.0° |
| C4 | N7 | C8 | C9 | 0.1° | 0.0° |
| C4 | N7 | C11 | H11 | 180.0° | 90.0° |
| C4 | N7 | C11 | H11A | 60.0° | 150.0° |
| C4 | N7 | C11 | H11B | 60.0° | 30.0° |
| C4 | C5 | C10 | C6 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C5 | C4 | N7 | C8 | 0.2° | 0.1° |
| C5 | C4 | N7 | C11 | 179.9° | 179.9° |
| C4 | C5 | C10 | C9 | 0.2° | 0.1° |
| C4 | C5 | C10 | H10 | 179.7° | 180.0° |
| C10 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C10 | C9 | C8 | 0.1° | 0.1° |
| C5 | C10 | C9 | C13 | 179.8° | 179.9° |
| C5 | C10 | C9 | H10 | 180.0° | 179.8° |
| C6 | C5 | C10 | C9 | 180.0° | 179.9° |
| C6 | C5 | C10 | H10 | 0.1° | 0.1° |
| N7 | C8 | O12 | C9 | 179.9° | 180.0° |
| N7 | C8 | C9 | C13 | 179.9° | 180.0° |
| N7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | N7 | C11 | H11 | 0.1° | 90.0° |
| C8 | N7 | C11 | H11A | 119.9° | 30.0° |
| C8 | N7 | C11 | H11B | 120.1° | 150.0° |
| C11 | N7 | C8 | O12 | 0.1° | 0.0° |
| C11 | N7 | C8 | C9 | 180.0° | 180.0° |
| N7 | C11 | H11 | H11A | 120.0° | 120.0° |
| N7 | C11 | H11 | H11B | 120.0° | 120.0° |
| N7 | C11 | H11A | H11B | 119.9° | 120.0° |
| O12 | C8 | C9 | C13 | 0.0° | 0.0° |
| O12 | C8 | C9 | C10 | 179.9° | 179.9° |
| C8 | C9 | C13 | C10 | 180.0° | 179.9° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C8 | C9 | C13 | C14 | 76.0° | 90.3° |
| C8 | C9 | C13 | C18 | 104.2° | 90.0° |
| C13 | C9 | C10 | H10 | 0.2° | 0.1° |
| C9 | C13 | C14 | C18 | 179.8° | 179.7° |
| C9 | C13 | C14 | F20 | 0.3° | 0.1° |
| C9 | C13 | C14 | C15 | 179.5° | 180.0° |
| C9 | C13 | C18 | C17 | 179.7° | 179.8° |
| C9 | C13 | C18 | F19 | 0.3° | 0.0° |
| C10 | C9 | C13 | C14 | 103.9° | 89.6° |
| C10 | C9 | C13 | C18 | 75.8° | 90.1° |
| H11 | C11 | H11A | H11B | 120.1° | 120.0° |
| C13 | C14 | F20 | C15 | 179.8° | 180.0° |
| C13 | C14 | C15 | N21 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.5° |
| C14 | C13 | C18 | F19 | 179.9° | 179.7° |
| C18 | C13 | C14 | F20 | 179.9° | 179.8° |
| C18 | C13 | C14 | C15 | 0.2° | 0.3° |
| C13 | C18 | C17 | C16 | 0.1° | 0.5° |
| C13 | C18 | C17 | F19 | 180.0° | 179.7° |
| C13 | C18 | C17 | H17 | 179.9° | 179.7° |
| F20 | C14 | C15 | N21 | 0.2° | 0.0° |
| F20 | C14 | C15 | C16 | 180.0° | 180.0° |
| C14 | C15 | N21 | C16 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C14 | C15 | N21 | S23 | 179.4° | 144.4° |
| C14 | C15 | N21 | HN21 | 58.3° | 35.5° |
| N21 | C15 | C16 | C17 | 179.9° | 180.0° |
| N21 | C15 | C16 | H16 | 0.1° | 0.0° |
| C15 | N21 | S23 | HN21 | 122.3° | 179.9° |
| C15 | N21 | S23 | O26 | 174.5° | 56.1° |
| C15 | N21 | S23 | C24 | 73.0° | 59.9° |
| C15 | N21 | S23 | O25 | 39.7° | 176.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C15 | C16 | C17 | H17 | 179.8° | 179.9° |
| C16 | C15 | N21 | S23 | 0.4° | 35.6° |
| C16 | C15 | N21 | HN21 | 121.9° | 144.5° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | F19 | 179.9° | 179.7° |
| H16 | C16 | C17 | C18 | 179.8° | 179.8° |
| H16 | C16 | C17 | H17 | 0.2° | 0.1° |
| H17 | C17 | C18 | F19 | 0.1° | 0.1° |
| N21 | S23 | O26 | C24 | 109.5° | 111.8° |
| N21 | S23 | O26 | O25 | 132.6° | 116.7° |
| N21 | S23 | C24 | O25 | 117.5° | 111.7° |
| N21 | S23 | C24 | C27 | 88.8° | 180.0° |
| N21 | S23 | C24 | H24 | 31.6° | 59.9° |
| N21 | S23 | C24 | H24A | 150.8° | 60.0° |
| HN21 | N21 | S23 | O26 | 52.2° | 124.0° |
| HN21 | N21 | S23 | C24 | 164.7° | 120.0° |
| HN21 | N21 | S23 | O25 | 82.6° | 3.8° |
| N22 | C29 | C30 | H29 | 120.4° | 120.0° |
| N22 | C29 | C30 | H29A | 120.4° | 120.0° |
| N22 | C29 | H29 | H29A | 118.9° | 120.0° |
| N22 | C29 | C30 | C31 | 171.8° | 180.0° |
| N22 | C29 | C30 | H30 | 51.2° | 60.0° |
| N22 | C29 | C30 | H30A | 67.7° | 60.1° |
| HN22 | N22 | C29 | C30 | 171.3° | 0.0° |
| HN22 | N22 | C29 | H29 | 51.0° | 120.0° |
| HN22 | N22 | C29 | H29A | 68.3° | 120.0° |
| O26 | S23 | C24 | O25 | 125.0° | 136.7° |
| O26 | S23 | C24 | C27 | 28.7° | 68.4° |
| O26 | S23 | C24 | H24 | 149.1° | 51.6° |
| O26 | S23 | C24 | H24A | 91.7° | 171.6° |
| S23 | C24 | C27 | H24 | 120.4° | 120.0° |
| S23 | C24 | C27 | H24A | 120.4° | 120.0° |
| S23 | C24 | H24 | H24A | 118.8° | 119.9° |
| S23 | C24 | C27 | C28 | 178.3° | 180.0° |
| S23 | C24 | C27 | H27 | 61.2° | 60.0° |
| S23 | C24 | C27 | H27A | 57.8° | 60.0° |
| O25 | S23 | C24 | C27 | 153.7° | 68.3° |
| O25 | S23 | C24 | H24 | 85.9° | 171.6° |
| O25 | S23 | C24 | H24A | 33.3° | 51.7° |
| C27 | C24 | H24 | H24A | 118.8° | 120.0° |
| C24 | C27 | C28 | H27 | 120.5° | 120.0° |
| C24 | C27 | C28 | H27A | 120.5° | 120.0° |
| C24 | C27 | H27 | H27A | 118.4° | 120.0° |
| C24 | C27 | C28 | H28 | 180.0° | 60.0° |
| C24 | C27 | C28 | H28A | 60.0° | 60.1° |
| C24 | C27 | C28 | H28B | 60.0° | 180.0° |
| H24 | C24 | C27 | C28 | 57.9° | 60.0° |
| H24 | C24 | C27 | H27 | 178.4° | 180.0° |
| H24 | C24 | C27 | H27A | 62.6° | 60.0° |
| H24A | C24 | C27 | C28 | 61.3° | 60.0° |
| H24A | C24 | C27 | H27 | 59.2° | 60.0° |
| H24A | C24 | C27 | H27A | 178.2° | 180.0° |
| C28 | C27 | H27 | H27A | 118.4° | 120.0° |
| C27 | C28 | H28 | H28A | 120.0° | 120.0° |
| C27 | C28 | H28 | H28B | 120.0° | 120.0° |
| C27 | C28 | H28A | H28B | 119.9° | 120.0° |
| H27 | C27 | C28 | H28 | 59.5° | 180.0° |
| H27 | C27 | C28 | H28A | 179.5° | 59.9° |
| H27 | C27 | C28 | H28B | 60.5° | 60.0° |
| H27A | C27 | C28 | H28 | 59.5° | 60.0° |
| H27A | C27 | C28 | H28A | 60.5° | 180.0° |
| H27A | C27 | C28 | H28B | 179.5° | 60.0° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
| C30 | C29 | H29 | H29A | 118.8° | 120.0° |
| C29 | C30 | C31 | H30 | 120.5° | 120.0° |
| C29 | C30 | C31 | H30A | 120.5° | 120.0° |
| C29 | C30 | H30 | H30A | 118.3° | 120.1° |
| C29 | C30 | C31 | O32 | 155.9° | 180.0° |
| C29 | C30 | C31 | H31 | 35.8° | 60.0° |
| C29 | C30 | C31 | H31A | 84.0° | 60.0° |
| H29 | C29 | C30 | C31 | 67.8° | 60.0° |
| H29 | C29 | C30 | H30 | 171.6° | 180.0° |
| H29 | C29 | C30 | H30A | 52.7° | 59.9° |
| H29A | C29 | C30 | C31 | 51.4° | 60.0° |
| H29A | C29 | C30 | H30 | 69.1° | 60.0° |
| H29A | C29 | C30 | H30A | 171.9° | 179.9° |
| C31 | C30 | H30 | H30A | 118.3° | 119.9° |
| C30 | C31 | O32 | H31 | 120.1° | 120.0° |
| C30 | C31 | O32 | H31A | 120.1° | 120.1° |
| C30 | C31 | H31 | H31A | 119.6° | 120.0° |
| C30 | C31 | O32 | HO32 | 180.0° | 180.0° |
| H30 | C30 | C31 | O32 | 83.6° | 60.0° |
| H30 | C30 | C31 | H31 | 156.3° | 180.0° |
| H30 | C30 | C31 | H31A | 36.6° | 60.0° |
| H30A | C30 | C31 | O32 | 35.4° | 60.0° |
| H30A | C30 | C31 | H31 | 84.8° | 60.0° |
| H30A | C30 | C31 | H31A | 155.5° | 180.0° |
| O32 | C31 | H31 | H31A | 119.7° | 120.0° |
| H31 | C31 | O32 | HO32 | 59.9° | 60.0° |
| H31A | C31 | O32 | HO32 | 59.9° | 59.9° |
