JT5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| H39 | C22 | sing | 1.08Å | 1.08Å | |
| H38 | C21 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| H40 | C23 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H37 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | H41 | sing | 1.08Å | 1.08Å | |
| C19 | C16 | sing | 1.48Å | 1.46Å | Aromatic |
| H35 | C17 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| H34 | C15 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H36 | sing | 1.08Å | 1.08Å | |
| C18 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H33 | sing | 1.08Å | 1.08Å | |
| O1 | N2 | sing | 1.42Å | 1.25Å | |
| O5 | C3 | doub | 1.21Å | 1.26Å | |
| C12 | S7 | sing | 1.76Å | 1.71Å | |
| N2 | C3 | sing | 1.35Å | 1.41Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| H27 | C4 | sing | 1.09Å | 1.10Å | |
| H30 | C9 | sing | 1.09Å | 1.10Å | |
| C4 | N6 | sing | 1.47Å | 1.44Å | |
| C4 | H26 | sing | 1.09Å | 1.10Å | |
| S7 | O13 | doub | 1.42Å | 1.42Å | |
| S7 | N6 | sing | 1.66Å | 1.61Å | |
| S7 | O11 | doub | 1.42Å | 1.42Å | |
| H31 | C9 | sing | 1.09Å | 1.10Å | |
| N6 | C8 | sing | 1.47Å | 1.44Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | O10 | sing | 1.43Å | 1.41Å | |
| H32 | O10 | sing | 0.97Å | 0.95Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C8 | H29 | sing | 1.09Å | 1.10Å | |
| O1 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H39 | C22 | C21 | 120.1° | 119.9° |
| H39 | C22 | C23 | 120.1° | 119.8° |
| H38 | C21 | C22 | 119.9° | 119.9° |
| H38 | C21 | C20 | 119.9° | 120.0° |
| C21 | C22 | C23 | 119.8° | 120.3° |
| C22 | C21 | C20 | 120.2° | 120.1° |
| C22 | C23 | H40 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.2° | 120.1° |
| C21 | C20 | H37 | 119.8° | 120.1° |
| C21 | C20 | C19 | 120.3° | 119.9° |
| H40 | C23 | C24 | 119.9° | 120.0° |
| C23 | C24 | C19 | 120.4° | 119.9° |
| C23 | C24 | H41 | 119.8° | 120.0° |
| H37 | C20 | C19 | 119.9° | 120.1° |
| C20 | C19 | C24 | 119.1° | 119.8° |
| C20 | C19 | C16 | 120.6° | 120.1° |
| C19 | C24 | H41 | 119.8° | 120.1° |
| C24 | C19 | C16 | 120.3° | 120.1° |
| C19 | C16 | C17 | 120.6° | 120.1° |
| C19 | C16 | C15 | 120.4° | 120.1° |
| H35 | C17 | C16 | 119.9° | 120.1° |
| H35 | C17 | C18 | 119.9° | 120.1° |
| C17 | C16 | C15 | 119.0° | 119.8° |
| C16 | C17 | C18 | 120.2° | 119.8° |
| C16 | C15 | H34 | 119.8° | 120.1° |
| C16 | C15 | C14 | 120.3° | 119.8° |
| H34 | C15 | C14 | 119.9° | 120.1° |
| C17 | C18 | H36 | 119.5° | 119.9° |
| C17 | C18 | C12 | 121.1° | 120.2° |
| C15 | C14 | C12 | 120.9° | 120.1° |
| C15 | C14 | H33 | 119.6° | 120.0° |
| H36 | C18 | C12 | 119.5° | 119.9° |
| C18 | C12 | C14 | 118.6° | 120.2° |
| C18 | C12 | S7 | 121.0° | 119.9° |
| C12 | C14 | H33 | 119.5° | 119.9° |
| C14 | C12 | S7 | 120.4° | 119.9° |
| O1 | N2 | C3 | 125.5° | 120.0° |
| O1 | N2 | H25 | 117.2° | 120.0° |
| N2 | O1 | H42 | 109.5° | 114.0° |
| O5 | C3 | N2 | 125.6° | 120.0° |
| O5 | C3 | C4 | 118.2° | 120.0° |
| C12 | S7 | O13 | 104.8° | 106.4° |
| C12 | S7 | N6 | 105.9° | 107.2° |
| C12 | S7 | O11 | 109.5° | 106.4° |
| C3 | N2 | H25 | 117.2° | 120.0° |
| N2 | C3 | C4 | 116.2° | 120.0° |
| C3 | C4 | H27 | 106.8° | 109.5° |
| C3 | C4 | N6 | 117.8° | 109.5° |
| C3 | C4 | H26 | 104.8° | 109.5° |
| H27 | C4 | N6 | 106.8° | 109.5° |
| H27 | C4 | H26 | 116.3° | 109.5° |
| H30 | C9 | H31 | 109.9° | 109.4° |
| H30 | C9 | C8 | 109.3° | 109.5° |
| H30 | C9 | O10 | 109.3° | 109.5° |
| N6 | C4 | H26 | 104.9° | 109.5° |
| C4 | N6 | S7 | 121.9° | 120.0° |
| C4 | N6 | C8 | 117.5° | 119.9° |
| O13 | S7 | N6 | 111.3° | 106.4° |
| O13 | S7 | O11 | 113.8° | 123.2° |
| N6 | S7 | O11 | 111.0° | 106.4° |
| S7 | N6 | C8 | 120.5° | 120.0° |
| H31 | C9 | C8 | 109.2° | 109.4° |
| H31 | C9 | O10 | 109.1° | 109.5° |
| N6 | C8 | C9 | 115.3° | 109.5° |
| N6 | C8 | H28 | 107.6° | 109.5° |
| N6 | C8 | H29 | 106.3° | 109.5° |
| C8 | C9 | O10 | 110.1° | 109.5° |
| C9 | C8 | H28 | 107.6° | 109.4° |
| C9 | C8 | H29 | 106.2° | 109.5° |
| C9 | O10 | H32 | 109.5° | 114.0° |
| H28 | C8 | H29 | 114.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H39 | C22 | C21 | H38 | 0.0° | 0.0° |
| H39 | C22 | C21 | C23 | 180.0° | 180.0° |
| H39 | C22 | C21 | C20 | 180.0° | 180.0° |
| H39 | C22 | C23 | H40 | 0.0° | 0.0° |
| H39 | C22 | C23 | C24 | 180.0° | 179.7° |
| H38 | C21 | C22 | C20 | 180.0° | 180.0° |
| H38 | C21 | C22 | C23 | 180.0° | 180.0° |
| H38 | C21 | C20 | H37 | 0.2° | 0.1° |
| H38 | C21 | C20 | C19 | 179.9° | 180.0° |
| C21 | C22 | C23 | H40 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.0° | 0.4° |
| C22 | C21 | C20 | H37 | 179.8° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.1° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C22 | C23 | H40 | C24 | 180.0° | 179.7° |
| C22 | C23 | C24 | C19 | 0.2° | 0.7° |
| C22 | C23 | C24 | H41 | 179.9° | 180.0° |
| C21 | C20 | H37 | C19 | 180.0° | 179.9° |
| C21 | C20 | C19 | C24 | 0.3° | 0.3° |
| C21 | C20 | C19 | C16 | 179.9° | 180.0° |
| H40 | C23 | C24 | C19 | 179.9° | 179.6° |
| H40 | C23 | C24 | H41 | 0.1° | 0.3° |
| C23 | C24 | C19 | C20 | 0.3° | 0.6° |
| C23 | C24 | C19 | H41 | 180.0° | 179.3° |
| C23 | C24 | C19 | C16 | 179.9° | 179.7° |
| H37 | C20 | C19 | C24 | 179.7° | 179.7° |
| H37 | C20 | C19 | C16 | 0.1° | 0.1° |
| C20 | C19 | C24 | C16 | 179.6° | 179.7° |
| C20 | C19 | C24 | H41 | 179.7° | 179.9° |
| C20 | C19 | C16 | C17 | 15.7° | 180.0° |
| C20 | C19 | C16 | C15 | 164.3° | 0.2° |
| C24 | C19 | C16 | C17 | 164.7° | 0.3° |
| C24 | C19 | C16 | C15 | 15.3° | 180.0° |
| H41 | C24 | C19 | C16 | 0.1° | 0.3° |
| C19 | C16 | C17 | H35 | 0.1° | 0.3° |
| C19 | C16 | C17 | C15 | 180.0° | 179.7° |
| C19 | C16 | C15 | H34 | 0.2° | 0.2° |
| C19 | C16 | C17 | C18 | 179.9° | 180.0° |
| C19 | C16 | C15 | C14 | 179.8° | 179.7° |
| H35 | C17 | C16 | C18 | 180.0° | 179.7° |
| H35 | C17 | C16 | C15 | 179.9° | 180.0° |
| H35 | C17 | C18 | H36 | 0.1° | 0.3° |
| H35 | C17 | C18 | C12 | 179.9° | 179.8° |
| C17 | C16 | C15 | H34 | 179.8° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | C17 | C18 | H36 | 179.9° | 180.0° |
| C16 | C17 | C18 | C12 | 0.1° | 0.6° |
| C16 | C15 | H34 | C14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C16 | C15 | C14 | C12 | 0.2° | 0.0° |
| C16 | C15 | C14 | H33 | 179.8° | 180.0° |
| H34 | C15 | C14 | C12 | 179.8° | 180.0° |
| H34 | C15 | C14 | H33 | 0.2° | 0.0° |
| C17 | C18 | H36 | C12 | 180.0° | 179.4° |
| C17 | C18 | C12 | C14 | 0.1° | 0.6° |
| C17 | C18 | C12 | S7 | 179.6° | 179.7° |
| C15 | C14 | C12 | C18 | 0.2° | 0.3° |
| C15 | C14 | C12 | H33 | 180.0° | 180.0° |
| C15 | C14 | C12 | S7 | 179.6° | 180.0° |
| H36 | C18 | C12 | C14 | 179.9° | 180.0° |
| H36 | C18 | C12 | S7 | 0.4° | 0.3° |
| C18 | C12 | C14 | S7 | 179.4° | 179.7° |
| C18 | C12 | C14 | H33 | 179.8° | 179.7° |
| C18 | C12 | S7 | O13 | 1.8° | 156.2° |
| C18 | C12 | S7 | N6 | 115.9° | 90.3° |
| C18 | C12 | S7 | O11 | 124.3° | 23.3° |
| C14 | C12 | S7 | O13 | 177.6° | 23.5° |
| C14 | C12 | S7 | N6 | 64.6° | 90.0° |
| C14 | C12 | S7 | O11 | 55.1° | 156.5° |
| H33 | C14 | C12 | S7 | 0.4° | 0.0° |
| O1 | N2 | C3 | O5 | 0.2° | 0.3° |
| O1 | N2 | C3 | H25 | 180.0° | 180.0° |
| O1 | N2 | C3 | C4 | 179.6° | 180.0° |
| O5 | C3 | N2 | C4 | 179.5° | 179.7° |
| O5 | C3 | N2 | H25 | 179.8° | 179.7° |
| O5 | C3 | C4 | H27 | 91.4° | 120.3° |
| O5 | C3 | C4 | N6 | 28.6° | 0.3° |
| O5 | C3 | C4 | H26 | 144.7° | 119.7° |
| C12 | S7 | N6 | C4 | 65.2° | 90.0° |
| C12 | S7 | O13 | N6 | 114.1° | 114.1° |
| C12 | S7 | O13 | O11 | 119.6° | 123.0° |
| C12 | S7 | N6 | O11 | 118.8° | 113.5° |
| C12 | S7 | N6 | C8 | 114.8° | 90.0° |
| N2 | C3 | C4 | H27 | 89.1° | 60.0° |
| N2 | C3 | C4 | N6 | 150.9° | 180.0° |
| N2 | C3 | C4 | H26 | 34.8° | 60.0° |
| C3 | N2 | O1 | H42 | 75.0° | 180.0° |
| H25 | N2 | C3 | C4 | 0.3° | 0.0° |
| H25 | N2 | O1 | H42 | 105.1° | 0.0° |
| C3 | C4 | H27 | N6 | 126.8° | 120.0° |
| C3 | C4 | H27 | H26 | 116.6° | 120.0° |
| C3 | C4 | N6 | H26 | 116.1° | 120.0° |
| C3 | C4 | N6 | S7 | 115.0° | 95.0° |
| C3 | C4 | N6 | C8 | 65.0° | 85.0° |
| H27 | C4 | N6 | H26 | 123.9° | 120.0° |
| H27 | C4 | N6 | S7 | 5.0° | 25.0° |
| H27 | C4 | N6 | C8 | 175.0° | 155.0° |
| H30 | C9 | H31 | C8 | 119.8° | 119.9° |
| H30 | C9 | H31 | O10 | 119.8° | 120.1° |
| H30 | C9 | C8 | N6 | 92.4° | 175.0° |
| H30 | C9 | C8 | O10 | 120.0° | 120.1° |
| H30 | C9 | O10 | H32 | 101.8° | 60.0° |
| H30 | C9 | C8 | H28 | 147.6° | 65.1° |
| H30 | C9 | C8 | H29 | 25.0° | 54.9° |
| C4 | N6 | S7 | O13 | 48.2° | 156.5° |
| C4 | N6 | S7 | C8 | 180.0° | 180.0° |
| C4 | N6 | S7 | O11 | 176.1° | 23.5° |
| C4 | N6 | C8 | C9 | 94.1° | 85.0° |
| C4 | N6 | C8 | H28 | 145.8° | 155.0° |
| C4 | N6 | C8 | H29 | 23.2° | 35.1° |
| H26 | C4 | N6 | S7 | 129.0° | 145.0° |
| H26 | C4 | N6 | C8 | 51.1° | 35.0° |
| O13 | S7 | N6 | O11 | 127.9° | 133.0° |
| O13 | S7 | N6 | C8 | 131.8° | 23.5° |
| S7 | N6 | C8 | C9 | 85.8° | 94.9° |
| S7 | N6 | C8 | H28 | 34.2° | 25.0° |
| S7 | N6 | C8 | H29 | 156.8° | 145.0° |
| O11 | S7 | N6 | C8 | 4.0° | 156.5° |
| H31 | C9 | C8 | N6 | 27.9° | 55.1° |
| H31 | C9 | C8 | O10 | 119.8° | 120.0° |
| H31 | C9 | O10 | H32 | 18.4° | 60.0° |
| H31 | C9 | C8 | H28 | 92.2° | 175.0° |
| H31 | C9 | C8 | H29 | 145.3° | 65.0° |
| N6 | C8 | C9 | H28 | 120.0° | 120.0° |
| N6 | C8 | C9 | H29 | 117.4° | 120.1° |
| N6 | C8 | C9 | O10 | 147.6° | 64.9° |
| N6 | C8 | H28 | H29 | 117.6° | 120.0° |
| C8 | C9 | O10 | H32 | 138.2° | 180.0° |
| C9 | C8 | H28 | H29 | 117.6° | 120.0° |
| O10 | C9 | C8 | H28 | 27.6° | 55.0° |
| O10 | C9 | C8 | H29 | 95.0° | 175.0° |
