04T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N14 | sing | 1.40Å | 1.36Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N11 | sing | 1.48Å | 1.40Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | S7 | sing | 1.76Å | 1.60Å | |
| S7 | O8 | doub | 1.42Å | 1.44Å | |
| S7 | O9 | doub | 1.42Å | 1.44Å | |
| S7 | C10 | sing | 1.81Å | 1.66Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| N11 | O12 | doub | 1.22Å | 1.22Å | |
| N11 | O13 | sing | 1.22Å | 1.21Å | |
| N14 | C15 | sing | 1.40Å | 1.35Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N21 | sing | 1.40Å | 1.42Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | C22 | sing | 1.35Å | 1.35Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C22 | O24 | doub | 1.21Å | 1.22Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.3° | 120.1° |
| C2 | C1 | H1 | 119.3° | 120.0° |
| C1 | C2 | C3 | 119.2° | 119.9° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C6 | C1 | H1 | 119.4° | 120.0° |
| C1 | C6 | C5 | 119.3° | 120.2° |
| C1 | C6 | S7 | 120.5° | 119.9° |
| C3 | C2 | H2 | 120.4° | 120.1° |
| C2 | C3 | C4 | 119.5° | 119.9° |
| C2 | C3 | N14 | 122.1° | 120.0° |
| C4 | C3 | N14 | 118.3° | 120.1° |
| C3 | C4 | C5 | 121.3° | 119.9° |
| C3 | C4 | N11 | 120.2° | 120.1° |
| C3 | N14 | C15 | 130.6° | 119.9° |
| C3 | N14 | HN14 | 114.7° | 120.0° |
| C5 | C4 | N11 | 118.5° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C4 | N11 | O12 | 119.9° | 120.0° |
| C4 | N11 | O13 | 119.7° | 120.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | S7 | 120.3° | 119.9° |
| C6 | S7 | O8 | 109.7° | 104.3° |
| C6 | S7 | O9 | 109.2° | 104.3° |
| C6 | S7 | C10 | 110.8° | 104.5° |
| O8 | S7 | O9 | 109.0° | 121.0° |
| O8 | S7 | C10 | 107.9° | 110.5° |
| O9 | S7 | C10 | 110.2° | 110.5° |
| S7 | C10 | H10 | 109.5° | 109.5° |
| S7 | C10 | H10A | 109.5° | 109.5° |
| S7 | C10 | H10B | 109.4° | 109.5° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.4° |
| O12 | N11 | O13 | 120.4° | 120.0° |
| C15 | N14 | HN14 | 114.7° | 120.0° |
| N14 | C15 | C16 | 117.4° | 120.0° |
| N14 | C15 | C20 | 123.6° | 120.0° |
| C16 | C15 | C20 | 119.0° | 120.0° |
| C15 | C16 | C17 | 121.5° | 120.0° |
| C15 | C16 | H16 | 119.2° | 120.0° |
| C15 | C20 | C19 | 119.4° | 120.0° |
| C15 | C20 | H20 | 120.3° | 120.0° |
| C17 | C16 | H16 | 119.3° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | C19 | 118.0° | 120.0° |
| C17 | C18 | N21 | 116.9° | 120.0° |
| C19 | C18 | N21 | 125.1° | 120.0° |
| C18 | C19 | C20 | 121.6° | 120.0° |
| C18 | C19 | H19 | 119.2° | 120.0° |
| C18 | N21 | C22 | 131.5° | 120.0° |
| C18 | N21 | HN21 | 114.2° | 120.0° |
| C20 | C19 | H19 | 119.2° | 120.0° |
| C19 | C20 | H20 | 120.3° | 120.0° |
| C22 | N21 | HN21 | 114.2° | 120.0° |
| N21 | C22 | C23 | 121.1° | 120.0° |
| N21 | C22 | O24 | 119.8° | 120.0° |
| C23 | C22 | O24 | 119.0° | 120.0° |
| C22 | C23 | H23 | 109.5° | 109.4° |
| C22 | C23 | H23A | 109.5° | 109.5° |
| C22 | C23 | H23B | 109.5° | 109.5° |
| H23 | C23 | H23A | 109.4° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.4° |
| H23A | C23 | H23B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C1 | C2 | C3 | N14 | 178.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | S7 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.1° |
| C6 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | S7 | 179.3° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C1 | C6 | S7 | O8 | 97.3° | 154.0° |
| C1 | C6 | S7 | O9 | 22.1° | 26.1° |
| C1 | C6 | S7 | C10 | 143.7° | 90.0° |
| H1 | C1 | C2 | C3 | 179.4° | 179.7° |
| H1 | C1 | C2 | H2 | 0.6° | 0.4° |
| H1 | C1 | C6 | C5 | 179.9° | 179.7° |
| H1 | C1 | C6 | S7 | 0.5° | 0.4° |
| C2 | C3 | C4 | N14 | 177.5° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C2 | C3 | C4 | N11 | 179.8° | 180.0° |
| C2 | C3 | N14 | C15 | 49.9° | 102.5° |
| C2 | C3 | N14 | HN14 | 130.1° | 77.6° |
| H2 | C2 | C3 | C4 | 178.7° | 179.9° |
| H2 | C2 | C3 | N14 | 1.3° | 0.1° |
| C3 | C4 | C5 | N11 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C3 | C4 | N11 | O12 | 67.0° | 175.2° |
| C3 | C4 | N11 | O13 | 113.5° | 4.7° |
| C4 | C3 | N14 | C15 | 132.7° | 77.5° |
| C4 | C3 | N14 | HN14 | 47.3° | 102.4° |
| N14 | C3 | C4 | C5 | 178.9° | 180.0° |
| N14 | C3 | C4 | N11 | 2.3° | 0.0° |
| C3 | N14 | C15 | HN14 | 180.0° | 180.0° |
| C3 | N14 | C15 | C16 | 138.1° | 174.2° |
| C3 | N14 | C15 | C20 | 44.2° | 5.6° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | S7 | 179.5° | 180.0° |
| C5 | C4 | N11 | O12 | 111.8° | 4.8° |
| C5 | C4 | N11 | O13 | 67.7° | 175.3° |
| N11 | C4 | C5 | C6 | 179.4° | 180.0° |
| N11 | C4 | C5 | H5 | 0.6° | 0.0° |
| C4 | N11 | O12 | O13 | 179.5° | 180.0° |
| C5 | C6 | S7 | O8 | 82.1° | 26.0° |
| C5 | C6 | S7 | O9 | 158.5° | 153.9° |
| C5 | C6 | S7 | C10 | 37.0° | 90.0° |
| H5 | C5 | C6 | S7 | 0.6° | 0.0° |
| C6 | S7 | O8 | O9 | 119.5° | 116.8° |
| C6 | S7 | O8 | C10 | 120.8° | 111.7° |
| C6 | S7 | O9 | C10 | 121.9° | 111.8° |
| C6 | S7 | C10 | H10 | 180.0° | 60.0° |
| C6 | S7 | C10 | H10A | 60.0° | 180.0° |
| C6 | S7 | C10 | H10B | 60.0° | 60.1° |
| O8 | S7 | O9 | C10 | 118.2° | 131.5° |
| O8 | S7 | C10 | H10 | 59.9° | 51.6° |
| O8 | S7 | C10 | H10A | 60.1° | 68.4° |
| O8 | S7 | C10 | H10B | 179.9° | 171.7° |
| O9 | S7 | C10 | H10 | 59.0° | 171.6° |
| O9 | S7 | C10 | H10A | 179.0° | 68.3° |
| O9 | S7 | C10 | H10B | 61.0° | 51.6° |
| S7 | C10 | H10 | H10A | 120.0° | 120.0° |
| S7 | C10 | H10 | H10B | 120.0° | 120.0° |
| S7 | C10 | H10A | H10B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| N14 | C15 | C16 | C20 | 177.8° | 179.8° |
| N14 | C15 | C16 | C17 | 178.4° | 180.0° |
| N14 | C15 | C16 | H16 | 1.6° | 0.0° |
| N14 | C15 | C20 | C19 | 178.6° | 179.7° |
| N14 | C15 | C20 | H20 | 1.4° | 0.1° |
| HN14 | N14 | C15 | C16 | 41.9° | 5.8° |
| HN14 | N14 | C15 | C20 | 135.8° | 174.4° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C15 | C20 | C19 | 1.0° | 0.5° |
| C16 | C15 | C20 | H20 | 179.0° | 179.7° |
| C20 | C15 | C16 | C17 | 0.7° | 0.2° |
| C20 | C15 | C16 | H16 | 179.3° | 179.8° |
| C15 | C20 | C19 | C18 | 0.4° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C15 | C20 | C19 | H19 | 179.6° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.7° | 0.1° |
| C16 | C17 | C18 | N21 | 179.6° | 180.0° |
| H16 | C16 | C17 | C18 | 179.8° | 179.9° |
| H16 | C16 | C17 | H17 | 0.2° | 0.1° |
| C17 | C18 | C19 | N21 | 178.7° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.3° |
| C17 | C18 | C19 | H19 | 179.5° | 180.0° |
| C17 | C18 | N21 | C22 | 170.7° | 33.0° |
| C17 | C18 | N21 | HN21 | 9.3° | 147.0° |
| H17 | C17 | C18 | C19 | 179.3° | 179.9° |
| H17 | C17 | C18 | N21 | 0.4° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 179.6° | 179.7° |
| C19 | C18 | N21 | C22 | 8.1° | 146.9° |
| C19 | C18 | N21 | HN21 | 172.0° | 33.1° |
| N21 | C18 | C19 | C20 | 179.2° | 179.7° |
| N21 | C18 | C19 | H19 | 0.8° | 0.0° |
| C18 | N21 | C22 | HN21 | 180.0° | 180.0° |
| C18 | N21 | C22 | C23 | 2.1° | 175.3° |
| C18 | N21 | C22 | O24 | 178.4° | 4.7° |
| H19 | C19 | C20 | H20 | 0.4° | 0.0° |
| N21 | C22 | C23 | O24 | 179.6° | 180.0° |
| N21 | C22 | C23 | H23 | 179.6° | 0.0° |
| N21 | C22 | C23 | H23A | 59.6° | 120.0° |
| N21 | C22 | C23 | H23B | 60.4° | 120.0° |
| HN21 | N21 | C22 | C23 | 178.0° | 4.7° |
| HN21 | N21 | C22 | O24 | 1.6° | 175.3° |
| C22 | C23 | H23 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23B | 120.0° | 120.0° |
| C22 | C23 | H23A | H23B | 120.0° | 120.1° |
| O24 | C22 | C23 | H23 | 0.0° | 180.0° |
| O24 | C22 | C23 | H23A | 120.0° | 60.0° |
| O24 | C22 | C23 | H23B | 120.0° | 60.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
