JTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | O1 | sing | 1.43Å | 1.40Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| CL1 | C19 | sing | 1.74Å | 1.74Å | |
| C21 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.35Å | |
| N2 | C5 | sing | 1.47Å | 1.45Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | O3 | sing | 1.43Å | 1.43Å | |
| C4 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.47Å | 1.46Å | |
| C11 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| C8 | O3 | sing | 1.36Å | 1.37Å | |
| C8 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | N3 | trip | 1.14Å | 1.15Å | |
| C16 | N4 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 112.2° | 114.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.4° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| C3 | C2 | O1 | 108.9° | 109.4° |
| C2 | C3 | N1 | 112.8° | 109.5° |
| C3 | C2 | H4 | 109.6° | 109.5° |
| C3 | C2 | H5 | 109.6° | 109.5° |
| C2 | C3 | H12 | 108.6° | 109.5° |
| C2 | C3 | H13 | 108.7° | 109.5° |
| O1 | C2 | H4 | 109.6° | 109.4° |
| O1 | C2 | H5 | 109.6° | 109.5° |
| C3 | N1 | C21 | 125.0° | 126.3° |
| C3 | N1 | C4 | 129.0° | 126.4° |
| N1 | C3 | H12 | 108.7° | 109.5° |
| N1 | C3 | H13 | 108.6° | 109.5° |
| C21 | N1 | C4 | 106.0° | 107.3° |
| N1 | C21 | C20 | 131.8° | 133.9° |
| N1 | C21 | C16 | 106.5° | 106.1° |
| N1 | C4 | N2 | 123.1° | 125.0° |
| N1 | C4 | N4 | 113.3° | 109.9° |
| C21 | C20 | C19 | 116.6° | 119.9° |
| C20 | C21 | C16 | 121.7° | 120.0° |
| C21 | C20 | H23 | 121.7° | 120.1° |
| C20 | C19 | CL1 | 118.1° | 119.8° |
| C20 | C19 | C18 | 122.8° | 120.4° |
| C19 | C20 | H23 | 121.7° | 120.0° |
| C9 | C10 | C11 | 121.7° | 120.1° |
| C10 | C9 | C8 | 120.0° | 119.9° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | H18 | 119.2° | 120.0° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C10 | C11 | C14 | 117.6° | 120.1° |
| C11 | C10 | H18 | 119.2° | 120.0° |
| C9 | C8 | O3 | 123.4° | 120.0° |
| C9 | C8 | C15 | 119.2° | 119.9° |
| C8 | C9 | H9 | 120.0° | 120.1° |
| CL1 | C19 | C18 | 119.1° | 119.8° |
| C21 | C16 | N4 | 109.8° | 107.1° |
| C21 | C16 | C17 | 120.3° | 119.5° |
| C4 | N2 | C5 | 120.0° | 119.9° |
| N2 | C4 | N4 | 123.6° | 125.1° |
| C4 | N2 | H14 | 106.8° | 120.1° |
| N2 | C5 | C6 | 112.7° | 109.4° |
| C5 | N2 | H14 | 106.8° | 120.0° |
| N2 | C5 | H15 | 108.7° | 109.5° |
| N2 | C5 | H16 | 108.7° | 109.5° |
| C6 | C7 | O3 | 110.8° | 109.4° |
| C7 | C6 | C5 | 112.0° | 109.5° |
| C7 | C6 | O2 | 111.1° | 109.5° |
| C7 | C6 | H6 | 108.0° | 109.4° |
| C6 | C7 | H7 | 109.1° | 109.4° |
| C6 | C7 | H8 | 109.1° | 109.4° |
| C7 | O3 | C8 | 118.5° | 117.0° |
| O3 | C7 | H7 | 109.1° | 109.5° |
| O3 | C7 | H8 | 109.1° | 109.5° |
| C4 | N4 | C16 | 104.4° | 109.6° |
| C19 | C18 | C17 | 120.1° | 120.5° |
| C19 | C18 | H22 | 119.9° | 119.8° |
| C11 | C12 | C13 | 113.9° | 109.5° |
| C12 | C11 | C14 | 121.4° | 119.9° |
| C11 | C12 | H10 | 108.3° | 109.5° |
| C11 | C12 | H11 | 108.3° | 109.5° |
| C12 | C13 | N3 | 178.7° | 180.0° |
| C13 | C12 | H10 | 108.4° | 109.5° |
| C13 | C12 | H11 | 108.3° | 109.4° |
| C11 | C14 | C15 | 121.7° | 120.1° |
| C11 | C14 | H19 | 119.2° | 120.0° |
| C5 | C6 | O2 | 108.5° | 109.5° |
| C5 | C6 | H6 | 107.9° | 109.5° |
| C6 | C5 | H15 | 108.7° | 109.4° |
| C6 | C5 | H16 | 108.7° | 109.5° |
| O2 | C6 | H6 | 109.3° | 109.5° |
| C6 | O2 | H17 | 109.5° | 114.0° |
| O3 | C8 | C15 | 117.5° | 120.1° |
| C8 | C15 | C14 | 119.9° | 119.9° |
| C8 | C15 | H20 | 120.0° | 120.0° |
| N4 | C16 | C17 | 129.9° | 133.4° |
| C16 | C17 | C18 | 118.5° | 119.8° |
| C16 | C17 | H21 | 120.8° | 120.1° |
| C18 | C17 | H21 | 120.7° | 120.1° |
| C17 | C18 | H22 | 120.0° | 119.7° |
| C15 | C14 | H19 | 119.2° | 119.9° |
| C14 | C15 | H20 | 120.0° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.4° | 109.5° |
| H15 | C5 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 117.4° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.1° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | O1 | C2 | H4 | 2.5° | 60.0° |
| C1 | O1 | C2 | H5 | 122.7° | 60.0° |
| C3 | C2 | O1 | H4 | 119.9° | 120.0° |
| C3 | C2 | O1 | H5 | 119.9° | 120.0° |
| C2 | C3 | N1 | H12 | 120.5° | 120.0° |
| C2 | C3 | N1 | H13 | 120.5° | 120.0° |
| C2 | C3 | N1 | C21 | 78.2° | 89.9° |
| C2 | C3 | N1 | C4 | 103.2° | 90.0° |
| C3 | C2 | H4 | H5 | 120.3° | 120.0° |
| C2 | C3 | H12 | H13 | 118.5° | 120.0° |
| O1 | C2 | C3 | N1 | 64.8° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | H4 | H5 | 120.3° | 120.0° |
| O1 | C2 | C3 | H12 | 174.6° | 60.1° |
| O1 | C2 | C3 | H13 | 55.6° | 60.0° |
| C3 | N1 | C21 | C4 | 178.8° | 180.0° |
| C3 | N1 | C21 | C20 | 0.9° | 0.1° |
| C3 | N1 | C21 | C16 | 178.9° | 180.0° |
| C3 | N1 | C4 | N2 | 1.2° | 0.2° |
| C3 | N1 | C4 | N4 | 179.0° | 180.0° |
| N1 | C3 | C2 | H4 | 175.3° | 60.0° |
| N1 | C3 | C2 | H5 | 55.1° | 60.0° |
| N1 | C3 | H12 | H13 | 118.5° | 120.0° |
| N1 | C21 | C20 | C16 | 179.8° | 179.8° |
| N1 | C21 | C20 | C19 | 179.8° | 180.0° |
| C21 | N1 | C4 | N2 | 179.9° | 179.7° |
| C21 | N1 | C4 | N4 | 0.2° | 0.1° |
| N1 | C21 | C16 | N4 | 0.0° | 0.1° |
| N1 | C21 | C16 | C17 | 179.8° | 180.0° |
| C21 | N1 | C3 | H12 | 42.3° | 30.1° |
| C21 | N1 | C3 | H13 | 161.3° | 150.1° |
| N1 | C21 | C20 | H23 | 0.2° | 0.2° |
| C4 | N1 | C21 | C20 | 179.7° | 179.9° |
| C4 | N1 | C21 | C16 | 0.1° | 0.1° |
| N1 | C4 | N2 | N4 | 179.9° | 179.7° |
| N1 | C4 | N2 | C5 | 166.0° | 179.7° |
| N1 | C4 | N4 | C16 | 0.2° | 0.0° |
| C4 | N1 | C3 | H12 | 136.3° | 150.0° |
| C4 | N1 | C3 | H13 | 17.3° | 30.0° |
| N1 | C4 | N2 | H14 | 72.5° | 0.2° |
| C21 | C20 | C19 | H23 | 180.0° | 179.8° |
| C21 | C20 | C19 | CL1 | 179.1° | 179.9° |
| C21 | C20 | C19 | C18 | 0.3° | 0.1° |
| C20 | C21 | C16 | N4 | 179.8° | 179.9° |
| C20 | C21 | C16 | C17 | 0.4° | 0.1° |
| C20 | C19 | CL1 | C18 | 178.8° | 180.0° |
| C19 | C20 | C21 | C16 | 0.0° | 0.1° |
| C20 | C19 | C18 | C17 | 0.3° | 0.1° |
| C20 | C19 | C18 | H22 | 179.7° | 180.0° |
| C9 | C10 | C11 | H18 | 180.0° | 179.9° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C9 | C10 | C11 | C14 | 0.4° | 0.0° |
| C10 | C9 | C8 | O3 | 179.8° | 179.7° |
| C10 | C9 | C8 | C15 | 0.6° | 0.3° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C11 | C12 | C14 | 179.5° | 180.0° |
| C10 | C11 | C12 | C13 | 141.2° | 90.0° |
| C10 | C11 | C14 | C15 | 0.5° | 0.3° |
| C11 | C10 | C9 | H9 | 179.5° | 179.6° |
| C10 | C11 | C12 | H10 | 98.1° | 150.0° |
| C10 | C11 | C12 | H11 | 20.5° | 30.0° |
| C10 | C11 | C14 | H19 | 179.5° | 179.9° |
| C9 | C8 | O3 | C7 | 17.7° | 180.0° |
| C9 | C8 | O3 | C15 | 179.6° | 180.0° |
| C9 | C8 | C15 | C14 | 0.6° | 0.6° |
| C8 | C9 | C10 | H18 | 179.5° | 180.0° |
| C9 | C8 | C15 | H20 | 179.4° | 180.0° |
| CL1 | C19 | C18 | C17 | 179.1° | 180.0° |
| CL1 | C19 | C18 | H22 | 0.9° | 0.0° |
| CL1 | C19 | C20 | H23 | 0.9° | 0.1° |
| C21 | C16 | N4 | C4 | 0.1° | 0.0° |
| C21 | C16 | N4 | C17 | 179.8° | 179.9° |
| C21 | C16 | C17 | C18 | 0.4° | 0.1° |
| C21 | C16 | C17 | H21 | 179.6° | 180.0° |
| C16 | C21 | C20 | H23 | 180.0° | 180.0° |
| C4 | N2 | C5 | H14 | 121.5° | 179.9° |
| C4 | N2 | C5 | C6 | 168.3° | 180.0° |
| N2 | C4 | N4 | C16 | 179.9° | 179.8° |
| C4 | N2 | C5 | H15 | 47.7° | 60.1° |
| C4 | N2 | C5 | H16 | 71.3° | 60.0° |
| N2 | C5 | C6 | C7 | 66.5° | 180.0° |
| C5 | N2 | C4 | N4 | 13.8° | 0.0° |
| N2 | C5 | C6 | H15 | 120.5° | 120.0° |
| N2 | C5 | C6 | H16 | 120.5° | 120.0° |
| N2 | C5 | C6 | O2 | 170.5° | 60.0° |
| N2 | C5 | C6 | H6 | 52.2° | 60.1° |
| N2 | C5 | H15 | H16 | 118.5° | 120.1° |
| C6 | C7 | O3 | H7 | 120.2° | 119.9° |
| C6 | C7 | O3 | H8 | 120.2° | 120.0° |
| C7 | C6 | C5 | O2 | 123.0° | 120.0° |
| C7 | C6 | C5 | H6 | 118.7° | 119.9° |
| C7 | C6 | O2 | H6 | 119.0° | 119.9° |
| C6 | C7 | O3 | C8 | 177.9° | 180.0° |
| C6 | C7 | H7 | H8 | 119.4° | 119.9° |
| C7 | C6 | C5 | H15 | 54.0° | 60.0° |
| C7 | C6 | C5 | H16 | 173.0° | 60.0° |
| C7 | C6 | O2 | H17 | 180.0° | 60.1° |
| O3 | C7 | C6 | C5 | 52.9° | 175.0° |
| O3 | C7 | C6 | O2 | 68.7° | 65.0° |
| C7 | O3 | C8 | C15 | 162.7° | 0.0° |
| O3 | C7 | C6 | H6 | 171.5° | 55.0° |
| O3 | C7 | H7 | H8 | 119.4° | 120.1° |
| C4 | N4 | C16 | C17 | 179.9° | 179.9° |
| N4 | C4 | N2 | H14 | 107.7° | 179.9° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C19 | C18 | C17 | H22 | 180.0° | 179.9° |
| C19 | C18 | C17 | H21 | 179.9° | 180.0° |
| C18 | C19 | C20 | H23 | 179.6° | 179.9° |
| C11 | C12 | C13 | H10 | 120.7° | 120.0° |
| C11 | C12 | C13 | H11 | 120.7° | 120.0° |
| C11 | C12 | C13 | N3 | 112.8° | 70.8° |
| C12 | C11 | C14 | C15 | 180.0° | 179.7° |
| C11 | C12 | H10 | H11 | 117.9° | 120.0° |
| C12 | C11 | C10 | H18 | 0.1° | 0.1° |
| C12 | C11 | C14 | H19 | 0.0° | 0.0° |
| C13 | C12 | C11 | C14 | 39.4° | 90.0° |
| C13 | C12 | H10 | H11 | 118.0° | 120.0° |
| C11 | C14 | C15 | C8 | 0.6° | 0.6° |
| C11 | C14 | C15 | H19 | 180.0° | 179.7° |
| C14 | C11 | C12 | H10 | 81.3° | 30.0° |
| C14 | C11 | C12 | H11 | 160.0° | 150.0° |
| C14 | C11 | C10 | H18 | 179.6° | 180.0° |
| C11 | C14 | C15 | H20 | 179.5° | 180.0° |
| C5 | C6 | O2 | H6 | 117.4° | 120.0° |
| C5 | C6 | C7 | H7 | 173.1° | 65.0° |
| C5 | C6 | C7 | H8 | 67.4° | 55.0° |
| C6 | C5 | N2 | H14 | 70.3° | 0.1° |
| C6 | C5 | H15 | H16 | 118.6° | 120.0° |
| C5 | C6 | O2 | H17 | 56.5° | 60.0° |
| O2 | C6 | C7 | H7 | 51.5° | 55.0° |
| O2 | C6 | C7 | H8 | 171.1° | 175.0° |
| O2 | C6 | C5 | H15 | 69.0° | 60.0° |
| O2 | C6 | C5 | H16 | 50.0° | 180.0° |
| O3 | C8 | C15 | C14 | 179.8° | 179.4° |
| C8 | O3 | C7 | H7 | 57.7° | 60.1° |
| C8 | O3 | C7 | H8 | 61.9° | 60.0° |
| O3 | C8 | C9 | H9 | 0.1° | 0.1° |
| O3 | C8 | C15 | H20 | 0.2° | 0.0° |
| C8 | C15 | C14 | H20 | 180.0° | 179.4° |
| C15 | C8 | C9 | H9 | 179.5° | 179.9° |
| C8 | C15 | C14 | H19 | 179.4° | 179.7° |
| N3 | C13 | C12 | H10 | 7.9° | 49.2° |
| N3 | C13 | C12 | H11 | 126.6° | 169.2° |
| N4 | C16 | C17 | C18 | 179.8° | 180.0° |
| N4 | C16 | C17 | H21 | 0.1° | 0.1° |
| C16 | C17 | C18 | H21 | 180.0° | 179.9° |
| C16 | C17 | C18 | H22 | 179.9° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H4 | C2 | C3 | H12 | 54.8° | 180.0° |
| H4 | C2 | C3 | H13 | 64.2° | 59.9° |
| H5 | C2 | C3 | H12 | 65.4° | 60.0° |
| H5 | C2 | C3 | H13 | 175.6° | 180.0° |
| H6 | C6 | C7 | H7 | 68.3° | 175.0° |
| H6 | C6 | C7 | H8 | 51.3° | 65.0° |
| H6 | C6 | C5 | H15 | 172.7° | 180.0° |
| H6 | C6 | C5 | H16 | 68.3° | 60.0° |
| H6 | C6 | O2 | H17 | 61.0° | 180.0° |
| H9 | C9 | C10 | H18 | 0.5° | 0.3° |
| H14 | N2 | C5 | H15 | 169.2° | 120.0° |
| H14 | N2 | C5 | H16 | 50.2° | 119.9° |
| H19 | C14 | C15 | H20 | 0.5° | 0.3° |
| H21 | C17 | C18 | H22 | 0.1° | 0.1° |
