TR3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C12 | sing | 1.46Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N11 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | N27 | sing | 1.40Å | 1.40Å | |
| N10 | N11 | sing | 1.40Å | 1.35Å | Aromatic |
| N10 | C12 | doub | 1.31Å | 1.30Å | Aromatic |
| N11 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | S24 | sing | 1.76Å | 1.75Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| S24 | C25 | sing | 1.81Å | 1.81Å | |
| C26 | N27 | sing | 1.35Å | 1.34Å | |
| C26 | O28 | doub | 1.21Å | 1.24Å | |
| C26 | C32 | sing | 1.51Å | 1.52Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | N35 | sing | 1.47Å | 1.47Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C34 | N35 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | 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 | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| N35 | HN35 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.5° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C2 | C1 | H1 | 120.0° | 119.8° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 121.1° | 120.4° |
| C1 | C6 | N27 | 116.7° | 119.8° |
| C6 | C1 | H1 | 120.0° | 119.7° |
| C2 | C3 | C4 | 119.3° | 119.9° |
| C2 | C3 | C12 | 136.4° | 133.8° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C4 | C3 | C12 | 104.3° | 106.3° |
| C3 | C4 | C5 | 121.4° | 119.5° |
| C3 | C4 | N11 | 104.6° | 106.8° |
| C3 | C12 | N10 | 113.0° | 107.7° |
| C3 | C12 | S24 | 124.2° | 126.1° |
| C5 | C4 | N11 | 134.0° | 133.7° |
| C4 | C5 | C6 | 118.3° | 119.7° |
| C4 | C5 | H5 | 120.8° | 120.1° |
| C4 | N11 | N10 | 112.3° | 109.2° |
| C4 | N11 | C16 | 127.2° | 125.4° |
| C5 | C6 | N27 | 122.0° | 119.8° |
| C6 | C5 | H5 | 120.8° | 120.1° |
| C6 | N27 | C26 | 125.9° | 120.0° |
| C6 | N27 | HN27 | 117.1° | 120.0° |
| N11 | N10 | C12 | 105.8° | 110.1° |
| N10 | N11 | C16 | 120.5° | 125.4° |
| N10 | C12 | S24 | 122.7° | 126.2° |
| N11 | C16 | C15 | 120.3° | 120.1° |
| N11 | C16 | C17 | 120.3° | 120.1° |
| C12 | S24 | C25 | 103.0° | 103.0° |
| C14 | C13 | C18 | 119.2° | 120.1° |
| C13 | C14 | C15 | 120.8° | 120.1° |
| C14 | C13 | H13 | 120.4° | 119.9° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| C13 | C18 | C17 | 120.0° | 120.1° |
| C18 | C13 | H13 | 120.4° | 119.9° |
| C13 | C18 | H18 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.2° | 119.9° |
| C15 | C14 | H14 | 119.6° | 119.9° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | C17 | 118.9° | 119.9° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.7° | 119.9° |
| C16 | C17 | H17 | 119.7° | 120.1° |
| C18 | C17 | H17 | 119.6° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| S24 | C25 | H25 | 109.5° | 109.5° |
| S24 | C25 | H25A | 109.5° | 109.5° |
| S24 | C25 | H25B | 109.5° | 109.5° |
| N27 | C26 | O28 | 126.2° | 120.0° |
| N27 | C26 | C32 | 113.6° | 120.0° |
| C26 | N27 | HN27 | 117.0° | 119.9° |
| O28 | C26 | C32 | 119.7° | 120.0° |
| C26 | C32 | C31 | 109.4° | 109.5° |
| C26 | C32 | C33 | 110.3° | 109.5° |
| C26 | C32 | H32 | 110.0° | 109.5° |
| C31 | C30 | N35 | 110.5° | 109.5° |
| C30 | C31 | C32 | 108.5° | 109.3° |
| C31 | C30 | H30 | 109.2° | 109.5° |
| C31 | C30 | H30A | 109.1° | 109.5° |
| C30 | C31 | H31 | 109.8° | 109.5° |
| C30 | C31 | H31A | 109.8° | 109.5° |
| C30 | N35 | C34 | 111.3° | 111.2° |
| N35 | C30 | H30 | 109.1° | 109.5° |
| N35 | C30 | H30A | 109.1° | 109.5° |
| C30 | N35 | HN35 | 108.8° | 111.0° |
| C31 | C32 | C33 | 112.2° | 109.2° |
| C32 | C31 | H31 | 109.8° | 109.5° |
| C32 | C31 | H31A | 109.8° | 109.5° |
| C31 | C32 | H32 | 107.9° | 109.6° |
| C32 | C33 | C34 | 110.3° | 109.2° |
| C33 | C32 | H32 | 107.0° | 109.6° |
| C32 | C33 | H33 | 109.2° | 109.5° |
| C32 | C33 | H33A | 109.2° | 109.5° |
| C33 | C34 | N35 | 107.9° | 109.5° |
| C34 | C33 | H33 | 109.2° | 109.5° |
| C34 | C33 | H33A | 109.2° | 109.5° |
| C33 | C34 | H34 | 110.0° | 109.5° |
| C33 | C34 | H34A | 110.0° | 109.4° |
| N35 | C34 | H34 | 110.0° | 109.5° |
| N35 | C34 | H34A | 110.0° | 109.5° |
| C34 | N35 | HN35 | 108.9° | 111.0° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.4° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| H30 | C30 | H30A | 109.8° | 109.4° |
| H31 | C31 | H31A | 109.2° | 109.5° |
| H33 | C33 | H33A | 109.8° | 109.6° |
| H34 | C34 | H34A | 108.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C1 | C2 | C3 | C12 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | N27 | 175.6° | 179.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C1 | C6 | C5 | N27 | 174.8° | 179.9° |
| C1 | C6 | N27 | C26 | 169.1° | 144.9° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | H5 | 179.0° | 180.0° |
| C1 | C6 | N27 | HN27 | 10.9° | 35.2° |
| C2 | C3 | C4 | C12 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | N11 | 179.6° | 180.0° |
| C2 | C3 | C12 | N10 | 179.2° | 180.0° |
| C2 | C3 | C12 | S24 | 3.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C3 | C4 | C5 | N11 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | N11 | N10 | 0.3° | 0.0° |
| C4 | C3 | C12 | N10 | 0.2° | 0.0° |
| C3 | C4 | N11 | C16 | 177.8° | 180.0° |
| C4 | C3 | C12 | S24 | 176.1° | 180.0° |
| C4 | C3 | C2 | H2 | 179.3° | 180.0° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C12 | C3 | C4 | C5 | 179.9° | 180.0° |
| C12 | C3 | C4 | N11 | 0.1° | 0.0° |
| C3 | C12 | N10 | N11 | 0.4° | 0.0° |
| C3 | C12 | N10 | S24 | 176.0° | 180.0° |
| C3 | C12 | S24 | C25 | 71.7° | 180.0° |
| C12 | C3 | C2 | H2 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N27 | 175.7° | 180.0° |
| C5 | C4 | N11 | N10 | 179.6° | 180.0° |
| C5 | C4 | N11 | C16 | 2.2° | 0.0° |
| N11 | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | N11 | N10 | C16 | 177.6° | 180.0° |
| C4 | N11 | N10 | C12 | 0.4° | 0.0° |
| C4 | N11 | C16 | C15 | 134.7° | 145.0° |
| C4 | N11 | C16 | C17 | 37.3° | 35.1° |
| N11 | C4 | C5 | H5 | 0.4° | 0.0° |
| C5 | C6 | N27 | C26 | 5.9° | 35.2° |
| C5 | C6 | C1 | H1 | 179.4° | 179.7° |
| C5 | C6 | N27 | HN27 | 174.1° | 144.8° |
| C6 | N27 | C26 | HN27 | 180.0° | 179.9° |
| C6 | N27 | C26 | O28 | 0.4° | 4.5° |
| C6 | N27 | C26 | C32 | 172.1° | 175.4° |
| N27 | C6 | C1 | H1 | 4.4° | 0.2° |
| N27 | C6 | C5 | H5 | 4.3° | 0.1° |
| N11 | N10 | C12 | S24 | 176.4° | 180.0° |
| N10 | N11 | C16 | C15 | 42.5° | 35.0° |
| N10 | N11 | C16 | C17 | 145.5° | 145.0° |
| C12 | N10 | N11 | C16 | 178.0° | 180.0° |
| N10 | C12 | S24 | C25 | 103.9° | 0.0° |
| N11 | C16 | C15 | C14 | 177.0° | 179.9° |
| N11 | C16 | C15 | C17 | 172.2° | 179.9° |
| N11 | C16 | C17 | C18 | 177.8° | 180.0° |
| N11 | C16 | C15 | H15 | 3.0° | 0.0° |
| N11 | C16 | C17 | H17 | 2.2° | 0.1° |
| C12 | S24 | C25 | H25 | 180.0° | 60.0° |
| C12 | S24 | C25 | H25A | 60.0° | 60.0° |
| C12 | S24 | C25 | H25B | 60.0° | 180.0° |
| C14 | C13 | C18 | H13 | 180.0° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.7° | 0.0° |
| C13 | C14 | C15 | H15 | 178.0° | 179.9° |
| C14 | C13 | C18 | H18 | 179.3° | 180.0° |
| C18 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C18 | C17 | C16 | 3.6° | 0.1° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C18 | C17 | H17 | 176.4° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 4.8° | 0.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 5.6° | 0.0° |
| C16 | C15 | C14 | H14 | 177.9° | 180.0° |
| C15 | C16 | C17 | H17 | 174.4° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | H15 | 175.2° | 179.9° |
| C16 | C17 | C18 | H18 | 176.4° | 180.0° |
| C17 | C18 | C13 | H13 | 179.2° | 179.7° |
| S24 | C25 | H25 | H25A | 120.0° | 120.0° |
| S24 | C25 | H25 | H25B | 120.0° | 120.0° |
| S24 | C25 | H25A | H25B | 120.0° | 120.0° |
| N27 | C26 | O28 | C32 | 171.3° | 179.9° |
| N27 | C26 | C32 | C31 | 151.1° | 179.9° |
| N27 | C26 | C32 | C33 | 85.1° | 60.3° |
| N27 | C26 | C32 | H32 | 32.7° | 59.9° |
| O28 | C26 | C32 | C31 | 36.6° | 0.0° |
| O28 | C26 | C32 | C33 | 87.2° | 119.7° |
| O28 | C26 | N27 | HN27 | 179.6° | 175.4° |
| O28 | C26 | C32 | H32 | 155.0° | 120.2° |
| C26 | C32 | C31 | C30 | 174.1° | 177.6° |
| C26 | C32 | C31 | C33 | 122.7° | 119.9° |
| C26 | C32 | C31 | H32 | 119.6° | 120.1° |
| C26 | C32 | C33 | H32 | 119.6° | 120.1° |
| C26 | C32 | C33 | C34 | 175.3° | 177.6° |
| C32 | C26 | N27 | HN27 | 7.9° | 4.6° |
| C26 | C32 | C31 | H31 | 65.9° | 62.5° |
| C26 | C32 | C31 | H31A | 54.1° | 57.6° |
| C26 | C32 | C33 | H33 | 64.7° | 62.6° |
| C26 | C32 | C33 | H33A | 55.3° | 57.7° |
| C31 | C30 | N35 | H30 | 120.0° | 120.0° |
| C31 | C30 | N35 | H30A | 120.0° | 120.1° |
| C30 | C31 | C32 | H31 | 120.0° | 119.9° |
| C30 | C31 | C32 | H31A | 120.0° | 120.0° |
| C30 | C31 | C32 | C33 | 51.4° | 57.7° |
| C31 | C30 | N35 | C34 | 65.4° | 61.8° |
| C31 | C30 | H30 | H30A | 119.6° | 120.0° |
| C30 | C31 | H31 | H31A | 120.4° | 120.1° |
| C30 | C31 | C32 | H32 | 66.3° | 62.3° |
| C31 | C30 | N35 | HN35 | 54.6° | 62.3° |
| N35 | C30 | C31 | C32 | 56.5° | 59.2° |
| C30 | N35 | C34 | C33 | 64.6° | 61.8° |
| C30 | N35 | C34 | HN35 | 120.0° | 124.0° |
| N35 | C30 | H30 | H30A | 119.6° | 120.0° |
| N35 | C30 | C31 | H31 | 176.4° | 179.1° |
| N35 | C30 | C31 | H31A | 63.5° | 60.7° |
| C30 | N35 | C34 | H34 | 55.5° | 58.3° |
| C30 | N35 | C34 | H34A | 175.5° | 178.3° |
| C31 | C32 | C33 | H32 | 118.2° | 120.0° |
| C31 | C32 | C33 | C34 | 53.1° | 57.7° |
| C32 | C31 | C30 | H30 | 176.5° | 179.3° |
| C32 | C31 | C30 | H30A | 63.5° | 60.9° |
| C32 | C31 | H31 | H31A | 120.4° | 120.1° |
| C31 | C32 | C33 | H33 | 173.1° | 177.6° |
| C31 | C32 | C33 | H33A | 66.9° | 62.2° |
| C32 | C33 | C34 | H33 | 120.0° | 119.9° |
| C32 | C33 | C34 | H33A | 120.0° | 119.9° |
| C32 | C33 | C34 | N35 | 57.5° | 59.2° |
| C33 | C32 | C31 | H31 | 171.4° | 177.6° |
| C33 | C32 | C31 | H31A | 68.6° | 62.3° |
| C32 | C33 | H33 | H33A | 119.6° | 120.2° |
| C32 | C33 | C34 | H34 | 62.5° | 60.9° |
| C32 | C33 | C34 | H34A | 177.5° | 179.2° |
| C33 | C34 | N35 | H34 | 120.0° | 120.0° |
| C33 | C34 | N35 | H34A | 120.0° | 119.9° |
| C34 | C33 | C32 | H32 | 65.1° | 62.3° |
| C34 | C33 | H33 | H33A | 119.7° | 120.1° |
| C33 | C34 | H34 | H34A | 120.6° | 119.9° |
| C33 | C34 | N35 | HN35 | 55.4° | 62.3° |
| C34 | N35 | C30 | H30 | 174.5° | 178.2° |
| C34 | N35 | C30 | H30A | 54.6° | 58.3° |
| N35 | C34 | C33 | H33 | 177.5° | 179.1° |
| N35 | C34 | C33 | H33A | 62.5° | 60.7° |
| N35 | C34 | H34 | H34A | 120.7° | 120.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H13 | C13 | C14 | H14 | 0.0° | 0.3° |
| H13 | C13 | C18 | H18 | 0.7° | 0.3° |
| H14 | C14 | C15 | H15 | 2.0° | 0.1° |
| H17 | C17 | C18 | H18 | 3.6° | 0.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| H30 | C30 | C31 | H31 | 63.6° | 60.9° |
| H30 | C30 | C31 | H31A | 56.5° | 59.3° |
| H30 | C30 | N35 | HN35 | 65.5° | 57.7° |
| H30A | C30 | C31 | H31 | 56.4° | 59.0° |
| H30A | C30 | C31 | H31A | 176.5° | 179.2° |
| H30A | C30 | N35 | HN35 | 174.6° | 177.6° |
| H31 | C31 | C32 | H32 | 53.7° | 57.6° |
| H31A | C31 | C32 | H32 | 173.7° | 177.7° |
| H32 | C32 | C33 | H33 | 54.9° | 57.6° |
| H32 | C32 | C33 | H33A | 174.9° | 177.8° |
| H33 | C33 | C34 | H34 | 57.5° | 59.0° |
| H33 | C33 | C34 | H34A | 62.5° | 60.9° |
| H33A | C33 | C34 | H34 | 177.5° | 179.2° |
| H33A | C33 | C34 | H34A | 57.5° | 59.3° |
| H34 | C34 | N35 | HN35 | 175.5° | 177.7° |
| H34A | C34 | N35 | HN35 | 64.5° | 57.7° |
