JT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N21 | C20 | trip | 1.14Å | 1.16Å | |
| C20 | C17 | sing | 1.43Å | 1.45Å | |
| H33 | C18 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| H32 | C16 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| C19 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C15 | H31 | sing | 1.08Å | 1.08Å | |
| C14 | C11 | sing | 1.48Å | 1.50Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| H28 | C10 | sing | 1.08Å | 1.08Å | |
| H29 | C12 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H27 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | H30 | sing | 1.08Å | 1.08Å | |
| C13 | C8 | sing | 1.39Å | 1.44Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.31Å | |
| H26 | C6 | sing | 1.09Å | 1.10Å | |
| O7 | C6 | sing | 1.43Å | 1.37Å | |
| O5 | N2 | sing | 1.42Å | 1.28Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å | |
| C6 | C3 | sing | 1.53Å | 1.51Å | |
| O4 | C1 | doub | 1.21Å | 1.26Å | |
| N2 | C1 | sing | 1.35Å | 1.31Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| C1 | C3 | sing | 1.51Å | 1.55Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| O5 | H35 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N21 | C20 | C17 | 180.0° | 180.0° |
| C20 | C17 | C18 | 122.4° | 120.1° |
| C20 | C17 | C16 | 122.3° | 120.0° |
| H33 | C18 | C17 | 118.9° | 120.0° |
| H33 | C18 | C19 | 118.9° | 120.1° |
| C18 | C17 | C16 | 115.3° | 119.9° |
| C17 | C18 | C19 | 122.2° | 119.9° |
| C17 | C16 | H32 | 118.9° | 120.0° |
| C17 | C16 | C15 | 122.3° | 120.0° |
| C18 | C19 | H34 | 118.6° | 119.9° |
| C18 | C19 | C14 | 122.7° | 120.1° |
| H32 | C16 | C15 | 118.9° | 120.0° |
| C16 | C15 | C14 | 122.9° | 120.0° |
| C16 | C15 | H31 | 118.6° | 120.0° |
| H34 | C19 | C14 | 118.6° | 120.0° |
| C19 | C14 | C15 | 114.3° | 120.1° |
| C19 | C14 | C11 | 123.0° | 119.9° |
| C14 | C15 | H31 | 118.5° | 120.0° |
| C15 | C14 | C11 | 122.7° | 120.0° |
| C14 | C11 | C10 | 122.7° | 120.1° |
| C14 | C11 | C12 | 122.8° | 120.0° |
| C10 | C11 | C12 | 114.5° | 119.9° |
| C11 | C10 | H28 | 118.1° | 120.0° |
| C11 | C10 | C9 | 123.8° | 119.9° |
| C11 | C12 | H29 | 118.1° | 120.1° |
| C11 | C12 | C13 | 123.7° | 119.9° |
| H28 | C10 | C9 | 118.1° | 120.1° |
| H29 | C12 | C13 | 118.2° | 120.0° |
| C10 | C9 | H27 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.2° | 120.1° |
| C12 | C13 | H30 | 120.1° | 120.0° |
| C12 | C13 | C8 | 119.9° | 120.1° |
| H27 | C9 | C8 | 119.9° | 120.0° |
| C9 | C8 | C13 | 116.5° | 120.1° |
| C9 | C8 | O7 | 114.8° | 119.9° |
| H30 | C13 | C8 | 120.0° | 119.9° |
| C13 | C8 | O7 | 128.7° | 119.9° |
| C8 | O7 | C6 | 134.6° | 117.0° |
| H26 | C6 | O7 | 109.6° | 109.4° |
| H26 | C6 | H25 | 109.2° | 109.5° |
| H26 | C6 | C3 | 109.6° | 109.4° |
| O7 | C6 | H25 | 109.7° | 109.5° |
| O7 | C6 | C3 | 109.1° | 109.5° |
| O5 | N2 | C1 | 134.2° | 120.0° |
| O5 | N2 | H22 | 112.9° | 120.0° |
| N2 | O5 | H35 | 109.5° | 114.0° |
| H25 | C6 | C3 | 109.7° | 109.5° |
| C6 | C3 | C1 | 117.7° | 109.5° |
| C6 | C3 | H23 | 106.8° | 109.5° |
| C6 | C3 | H24 | 104.9° | 109.4° |
| O4 | C1 | N2 | 126.5° | 120.0° |
| O4 | C1 | C3 | 117.1° | 120.0° |
| C1 | N2 | H22 | 112.9° | 120.1° |
| N2 | C1 | C3 | 116.4° | 120.0° |
| C1 | C3 | H23 | 106.8° | 109.5° |
| C1 | C3 | H24 | 104.9° | 109.4° |
| H23 | C3 | H24 | 116.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N21 | C20 | C17 | C18 | 124.2° | 24.2° |
| N21 | C20 | C17 | C16 | 55.9° | 156.0° |
| C20 | C17 | C18 | H33 | 4.9° | 0.3° |
| C20 | C17 | C18 | C16 | 179.9° | 179.7° |
| C20 | C17 | C18 | C19 | 175.1° | 179.7° |
| C20 | C17 | C16 | H32 | 6.9° | 0.4° |
| C20 | C17 | C16 | C15 | 173.2° | 179.7° |
| H33 | C18 | C17 | C19 | 180.0° | 180.0° |
| H33 | C18 | C17 | C16 | 175.0° | 180.0° |
| H33 | C18 | C19 | H34 | 0.5° | 0.0° |
| H33 | C18 | C19 | C14 | 179.5° | 180.0° |
| C18 | C17 | C16 | H32 | 173.0° | 179.9° |
| C18 | C17 | C16 | C15 | 7.0° | 0.0° |
| C17 | C18 | C19 | H34 | 179.5° | 180.0° |
| C17 | C18 | C19 | C14 | 0.5° | 0.0° |
| C16 | C17 | C18 | C19 | 5.0° | 0.0° |
| C17 | C16 | H32 | C15 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 3.5° | 0.0° |
| C17 | C16 | C15 | H31 | 176.5° | 180.0° |
| C18 | C19 | H34 | C14 | 180.0° | 180.0° |
| C18 | C19 | C14 | C15 | 4.1° | 0.0° |
| C18 | C19 | C14 | C11 | 175.6° | 179.9° |
| H32 | C16 | C15 | C14 | 176.5° | 179.9° |
| H32 | C16 | C15 | H31 | 3.5° | 0.0° |
| C16 | C15 | C14 | C19 | 2.1° | 0.0° |
| C16 | C15 | C14 | H31 | 180.0° | 180.0° |
| C16 | C15 | C14 | C11 | 177.5° | 179.9° |
| H34 | C19 | C14 | C15 | 175.9° | 180.0° |
| H34 | C19 | C14 | C11 | 4.4° | 0.1° |
| C19 | C14 | C15 | C11 | 179.7° | 179.9° |
| C19 | C14 | C15 | H31 | 177.9° | 180.0° |
| C19 | C14 | C11 | C10 | 25.7° | 0.1° |
| C19 | C14 | C11 | C12 | 154.1° | 180.0° |
| C15 | C14 | C11 | C10 | 154.6° | 180.0° |
| C15 | C14 | C11 | C12 | 25.5° | 0.1° |
| H31 | C15 | C14 | C11 | 2.5° | 0.0° |
| C14 | C11 | C10 | C12 | 179.9° | 179.9° |
| C14 | C11 | C10 | H28 | 1.1° | 0.1° |
| C14 | C11 | C12 | H29 | 0.6° | 0.0° |
| C14 | C11 | C10 | C9 | 178.9° | 179.8° |
| C14 | C11 | C12 | C13 | 179.4° | 179.9° |
| C11 | C10 | H28 | C9 | 180.0° | 179.7° |
| C10 | C11 | C12 | H29 | 179.3° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C10 | C9 | H27 | 171.8° | 180.0° |
| C11 | C10 | C9 | C8 | 8.3° | 0.2° |
| C12 | C11 | C10 | H28 | 178.8° | 180.0° |
| C11 | C12 | H29 | C13 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 1.2° | 0.2° |
| C11 | C12 | C13 | H30 | 172.8° | 180.0° |
| C11 | C12 | C13 | C8 | 7.2° | 0.2° |
| H28 | C10 | C9 | H27 | 8.3° | 0.3° |
| H28 | C10 | C9 | C8 | 171.7° | 180.0° |
| H29 | C12 | C13 | H30 | 7.2° | 0.1° |
| H29 | C12 | C13 | C8 | 172.8° | 179.8° |
| C10 | C9 | H27 | C8 | 180.0° | 179.8° |
| C10 | C9 | C8 | C13 | 14.0° | 0.0° |
| C10 | C9 | C8 | O7 | 164.6° | 180.0° |
| C12 | C13 | C8 | C9 | 13.5° | 0.2° |
| C12 | C13 | H30 | C8 | 180.0° | 179.7° |
| C12 | C13 | C8 | O7 | 164.9° | 179.8° |
| H27 | C9 | C8 | C13 | 166.0° | 179.8° |
| H27 | C9 | C8 | O7 | 15.4° | 0.2° |
| C9 | C8 | C13 | H30 | 166.5° | 180.0° |
| C9 | C8 | C13 | O7 | 178.4° | 180.0° |
| C9 | C8 | O7 | C6 | 138.7° | 0.0° |
| H30 | C13 | C8 | O7 | 15.1° | 0.0° |
| C13 | C8 | O7 | C6 | 39.7° | 179.9° |
| C8 | O7 | C6 | H26 | 150.1° | 60.1° |
| C8 | O7 | C6 | H25 | 30.2° | 60.0° |
| C8 | O7 | C6 | C3 | 89.9° | 180.0° |
| H26 | C6 | O7 | H25 | 119.8° | 120.0° |
| H26 | C6 | O7 | C3 | 120.0° | 119.9° |
| H26 | C6 | H25 | C3 | 120.1° | 120.0° |
| H26 | C6 | C3 | C1 | 127.7° | 60.1° |
| H26 | C6 | C3 | H23 | 112.3° | 60.0° |
| H26 | C6 | C3 | H24 | 11.6° | 180.0° |
| O7 | C6 | H25 | C3 | 119.8° | 120.0° |
| O7 | C6 | C3 | C1 | 112.3° | 180.0° |
| O7 | C6 | C3 | H23 | 7.7° | 60.0° |
| O7 | C6 | C3 | H24 | 131.5° | 60.1° |
| O5 | N2 | C1 | O4 | 0.1° | 0.0° |
| O5 | N2 | C1 | H22 | 180.0° | 180.0° |
| O5 | N2 | C1 | C3 | 178.7° | 180.0° |
| H25 | C6 | C3 | C1 | 7.9° | 60.0° |
| H25 | C6 | C3 | H23 | 127.9° | 180.0° |
| H25 | C6 | C3 | H24 | 108.3° | 60.0° |
| C6 | C3 | C1 | O4 | 105.4° | 0.1° |
| C6 | C3 | C1 | N2 | 73.5° | 180.0° |
| C6 | C3 | C1 | H23 | 120.0° | 120.1° |
| C6 | C3 | C1 | H24 | 116.1° | 119.9° |
| C6 | C3 | H23 | H24 | 116.6° | 120.0° |
| O4 | C1 | N2 | C3 | 178.8° | 179.9° |
| O4 | C1 | N2 | H22 | 179.9° | 180.0° |
| O4 | C1 | C3 | H23 | 14.6° | 120.0° |
| O4 | C1 | C3 | H24 | 138.5° | 120.0° |
| N2 | C1 | C3 | H23 | 166.5° | 60.0° |
| N2 | C1 | C3 | H24 | 42.6° | 60.0° |
| C1 | N2 | O5 | H35 | 90.2° | 180.0° |
| H22 | N2 | C1 | C3 | 1.4° | 0.0° |
| H22 | N2 | O5 | H35 | 89.8° | 0.1° |
| C1 | C3 | H23 | H24 | 116.6° | 120.0° |
