TR4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | S02 | sing | 1.81Å | 1.78Å | |
| S02 | C03 | sing | 1.76Å | 1.70Å | |
| C03 | N04 | doub | 1.31Å | 1.35Å | Aromatic |
| C03 | C08 | sing | 1.47Å | 1.45Å | Aromatic |
| N04 | N05 | sing | 1.40Å | 1.33Å | Aromatic |
| N05 | C06 | sing | 1.35Å | 1.42Å | Aromatic |
| N05 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | N07 | sing | 1.38Å | 1.37Å | |
| C06 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.43Å | 1.39Å | |
| C09 | N10 | trip | 1.14Å | 1.16Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| N07 | HN07 | sing | 0.97Å | 1.00Å | |
| N07 | HN0A | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | S02 | C03 | 105.5° | 103.0° |
| S02 | C01 | H01 | 109.5° | 109.5° |
| S02 | C01 | H01A | 109.4° | 109.5° |
| S02 | C01 | H01B | 109.5° | 109.5° |
| S02 | C03 | N04 | 126.3° | 126.4° |
| S02 | C03 | C08 | 124.8° | 126.4° |
| N04 | C03 | C08 | 108.8° | 107.2° |
| C03 | N04 | N05 | 107.5° | 109.4° |
| C03 | C08 | C06 | 107.3° | 106.3° |
| C03 | C08 | C09 | 126.3° | 126.8° |
| N04 | N05 | C06 | 113.7° | 109.6° |
| N04 | N05 | C11 | 123.4° | 125.2° |
| C06 | N05 | C11 | 122.8° | 125.2° |
| N05 | C06 | N07 | 127.4° | 126.2° |
| N05 | C06 | C08 | 102.8° | 107.5° |
| N05 | C11 | C12 | 118.2° | 120.1° |
| N05 | C11 | C16 | 118.0° | 120.1° |
| N07 | C06 | C08 | 129.8° | 126.3° |
| C06 | N07 | HN07 | 109.5° | 120.0° |
| C06 | N07 | HN0A | 109.4° | 120.0° |
| C06 | C08 | C09 | 126.4° | 126.9° |
| C08 | C09 | N10 | 178.5° | 179.9° |
| C12 | C11 | C16 | 123.8° | 119.8° |
| C11 | C12 | C13 | 116.6° | 120.0° |
| C11 | C12 | H12 | 121.7° | 120.0° |
| C11 | C16 | C15 | 118.6° | 120.0° |
| C11 | C16 | H16 | 120.7° | 120.0° |
| C12 | C13 | C14 | 120.8° | 120.0° |
| C13 | C12 | H12 | 121.7° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C13 | C14 | C15 | 121.5° | 120.2° |
| C14 | C13 | H13 | 119.6° | 120.0° |
| C13 | C14 | H14 | 119.3° | 119.9° |
| C14 | C15 | C16 | 118.7° | 120.0° |
| C15 | C14 | H14 | 119.3° | 119.9° |
| C14 | C15 | H15 | 120.6° | 120.0° |
| C16 | C15 | H15 | 120.7° | 120.0° |
| C15 | C16 | H16 | 120.7° | 120.0° |
| H01 | C01 | H01A | 109.5° | 109.4° |
| H01 | C01 | H01B | 109.4° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.4° |
| HN07 | N07 | HN0A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | S02 | C03 | N04 | 59.5° | 0.1° |
| C01 | S02 | C03 | C08 | 117.9° | 179.7° |
| S02 | C01 | H01 | H01A | 120.0° | 120.0° |
| S02 | C01 | H01 | H01B | 120.0° | 120.1° |
| S02 | C01 | H01A | H01B | 120.0° | 120.0° |
| S02 | C03 | N04 | C08 | 177.7° | 179.7° |
| S02 | C03 | N04 | N05 | 178.0° | 180.0° |
| S02 | C03 | C08 | C06 | 177.4° | 179.9° |
| S02 | C03 | C08 | C09 | 2.0° | 0.0° |
| C03 | S02 | C01 | H01 | 180.0° | 180.0° |
| C03 | S02 | C01 | H01A | 60.0° | 60.0° |
| C03 | S02 | C01 | H01B | 60.0° | 59.9° |
| C03 | N04 | N05 | C06 | 0.9° | 0.1° |
| C03 | N04 | N05 | C11 | 176.7° | 180.0° |
| N04 | C03 | C08 | C06 | 0.3° | 0.4° |
| N04 | C03 | C08 | C09 | 179.7° | 179.7° |
| C08 | C03 | N04 | N05 | 0.3° | 0.3° |
| C03 | C08 | C06 | N05 | 0.8° | 0.4° |
| C03 | C08 | C06 | N07 | 179.4° | 179.9° |
| C03 | C08 | C06 | C09 | 179.4° | 179.9° |
| C03 | C08 | C09 | N10 | 17.1° | 125.9° |
| N04 | N05 | C06 | C11 | 175.8° | 179.9° |
| N04 | N05 | C06 | N07 | 179.1° | 179.9° |
| N04 | N05 | C06 | C08 | 1.1° | 0.2° |
| N04 | N05 | C11 | C12 | 144.3° | 35.1° |
| N04 | N05 | C11 | C16 | 37.2° | 144.7° |
| N05 | C06 | N07 | C08 | 179.7° | 179.7° |
| N05 | C06 | C08 | C09 | 179.8° | 179.7° |
| C06 | N05 | C11 | C12 | 40.3° | 145.0° |
| C06 | N05 | C11 | C16 | 138.2° | 35.2° |
| N05 | C06 | N07 | HN07 | 180.0° | 0.0° |
| N05 | C06 | N07 | HN0A | 60.0° | 180.0° |
| C11 | N05 | C06 | N07 | 3.3° | 0.0° |
| C11 | N05 | C06 | C08 | 176.9° | 179.7° |
| N05 | C11 | C12 | C16 | 178.4° | 179.7° |
| N05 | C11 | C12 | C13 | 178.7° | 180.0° |
| N05 | C11 | C16 | C15 | 178.7° | 179.7° |
| N05 | C11 | C12 | H12 | 1.3° | 0.0° |
| N05 | C11 | C16 | H16 | 1.3° | 0.0° |
| N07 | C06 | C08 | C09 | 0.0° | 0.0° |
| C06 | N07 | HN07 | HN0A | 120.0° | 180.0° |
| C06 | C08 | C09 | N10 | 162.2° | 54.0° |
| C08 | C06 | N07 | HN07 | 0.3° | 179.7° |
| C08 | C06 | N07 | HN0A | 120.3° | 0.4° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.5° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | H16 | 179.7° | 179.8° |
| C16 | C11 | C12 | C13 | 0.3° | 0.3° |
| C11 | C16 | C15 | C14 | 0.1° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C11 | C12 | H12 | 179.8° | 179.7° |
| C11 | C16 | C15 | H15 | 179.9° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 179.7° |
| C16 | C15 | C14 | H14 | 180.0° | 179.7° |
| H01 | C01 | H01A | H01B | 120.0° | 119.9° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
