TMK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C30 | sing | 1.51Å | 1.51Å | |
| F25 | C24 | sing | 1.35Å | 1.35Å | |
| O5 | C4 | doub | 1.22Å | 1.23Å | |
| O27 | C26 | doub | 1.22Å | 1.22Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| C30 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.40Å | 1.42Å | Aromatic |
| C32 | N33 | sing | 1.32Å | 1.33Å | Aromatic |
| C24 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C26 | C22 | sing | 1.47Å | 1.49Å | |
| C26 | N28 | sing | 1.35Å | 1.37Å | |
| C4 | N3 | sing | 1.35Å | 1.35Å | |
| C4 | N6 | sing | 1.35Å | 1.36Å | |
| C22 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| N33 | C34 | doub | 1.32Å | 1.33Å | Aromatic |
| C29 | N28 | sing | 1.40Å | 1.40Å | |
| C29 | C37 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | N6 | sing | 1.39Å | 1.39Å | |
| C11 | N12 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.37Å | |
| N6 | N7 | sing | 1.40Å | 1.40Å | |
| C13 | N12 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | O14 | sing | 1.35Å | 1.36Å | |
| C34 | C37 | sing | 1.39Å | 1.40Å | Aromatic |
| C34 | O35 | sing | 1.36Å | 1.37Å | |
| C37 | CL38 | sing | 1.74Å | 1.72Å | |
| C8 | N7 | doub | 1.30Å | 1.28Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| F19 | C18 | sing | 1.40Å | 1.39Å | |
| O14 | C15 | sing | 1.43Å | 1.43Å | |
| C36 | O35 | sing | 1.43Å | 1.43Å | |
| O10 | C9 | sing | 1.43Å | 1.41Å | |
| C15 | C18 | sing | 1.53Å | 1.53Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| C18 | F21 | sing | 1.40Å | 1.38Å | |
| C18 | F20 | sing | 1.40Å | 1.39Å | |
| 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 | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.08Å | 1.08Å | |
| C36 | H15 | sing | 1.09Å | 1.10Å | |
| C36 | H16 | sing | 1.09Å | 1.10Å | |
| C36 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| O10 | H20 | sing | 0.97Å | 0.95Å | |
| N28 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C30 | C32 | 118.8° | 120.4° |
| C31 | C30 | C29 | 123.1° | 120.4° |
| C30 | C31 | H11 | 109.5° | 109.4° |
| C30 | C31 | H12 | 109.5° | 109.5° |
| C30 | C31 | H13 | 109.5° | 109.4° |
| F25 | C24 | C23 | 118.4° | 120.3° |
| F25 | C24 | C11 | 122.3° | 120.3° |
| O5 | C4 | N3 | 126.2° | 126.3° |
| O5 | C4 | N6 | 127.3° | 126.3° |
| O27 | C26 | C22 | 118.8° | 120.0° |
| O27 | C26 | N28 | 120.3° | 120.0° |
| C24 | C23 | C22 | 120.3° | 118.4° |
| C23 | C24 | C11 | 119.3° | 119.4° |
| C24 | C23 | H10 | 119.8° | 120.8° |
| C23 | C22 | C26 | 119.7° | 120.5° |
| C23 | C22 | C13 | 116.6° | 119.0° |
| C22 | C23 | H10 | 119.9° | 120.8° |
| C32 | C30 | C29 | 118.1° | 119.2° |
| C30 | C32 | N33 | 121.3° | 120.9° |
| C30 | C32 | H14 | 119.4° | 119.6° |
| C30 | C29 | N28 | 123.1° | 120.8° |
| C30 | C29 | C37 | 117.6° | 118.4° |
| C32 | N33 | C34 | 123.5° | 121.8° |
| N33 | C32 | H14 | 119.4° | 119.5° |
| C24 | C11 | N6 | 124.1° | 119.5° |
| C24 | C11 | N12 | 119.6° | 121.0° |
| C1 | C2 | N3 | 110.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C1 | C2 | H5 | 109.3° | 109.5° |
| C22 | C26 | N28 | 120.8° | 120.0° |
| C26 | C22 | C13 | 123.7° | 120.5° |
| C26 | N28 | C29 | 127.2° | 120.0° |
| C26 | N28 | H21 | 116.4° | 120.0° |
| N3 | C4 | N6 | 106.4° | 107.4° |
| C4 | N3 | C2 | 126.1° | 125.8° |
| C4 | N3 | C8 | 108.5° | 108.4° |
| C4 | N6 | C11 | 128.1° | 126.4° |
| C4 | N6 | N7 | 107.6° | 107.3° |
| C22 | C13 | N12 | 120.7° | 120.5° |
| C22 | C13 | O14 | 119.4° | 119.8° |
| C2 | N3 | C8 | 125.4° | 125.8° |
| N3 | C2 | H4 | 109.3° | 109.5° |
| N3 | C2 | H5 | 109.3° | 109.4° |
| N33 | C34 | C37 | 118.5° | 120.7° |
| N33 | C34 | O35 | 122.4° | 119.6° |
| N28 | C29 | C37 | 119.2° | 120.8° |
| C29 | N28 | H21 | 116.4° | 120.0° |
| C29 | C37 | C34 | 120.9° | 119.0° |
| C29 | C37 | CL38 | 120.0° | 120.5° |
| N6 | C11 | N12 | 116.3° | 119.5° |
| C11 | N6 | N7 | 124.2° | 126.4° |
| C11 | N12 | C13 | 123.5° | 121.7° |
| N3 | C8 | N7 | 109.1° | 108.8° |
| N3 | C8 | C9 | 126.5° | 125.6° |
| N6 | N7 | C8 | 108.3° | 108.1° |
| N12 | C13 | O14 | 119.9° | 119.7° |
| C13 | O14 | C15 | 122.9° | 117.1° |
| C37 | C34 | O35 | 119.1° | 119.6° |
| C34 | C37 | CL38 | 119.0° | 120.5° |
| C34 | O35 | C36 | 122.0° | 117.0° |
| N7 | C8 | C9 | 124.4° | 125.6° |
| C8 | C9 | O10 | 112.0° | 109.5° |
| C8 | C9 | H18 | 108.8° | 109.5° |
| C8 | C9 | H19 | 108.8° | 109.4° |
| F19 | C18 | C15 | 110.2° | 109.5° |
| F19 | C18 | F21 | 107.4° | 109.5° |
| F19 | C18 | F20 | 107.4° | 109.5° |
| O14 | C15 | C18 | 107.0° | 109.5° |
| O14 | C15 | C17 | 109.2° | 109.5° |
| O14 | C15 | H6 | 110.4° | 109.4° |
| O35 | C36 | H15 | 109.5° | 109.5° |
| O35 | C36 | H16 | 109.5° | 109.5° |
| O35 | C36 | H17 | 109.5° | 109.5° |
| O10 | C9 | H18 | 108.8° | 109.5° |
| O10 | C9 | H19 | 108.8° | 109.5° |
| C9 | O10 | H20 | 109.5° | 114.0° |
| C18 | C15 | C17 | 112.1° | 109.5° |
| C15 | C18 | F21 | 110.3° | 109.5° |
| C15 | C18 | F20 | 109.1° | 109.5° |
| C18 | C15 | H6 | 109.0° | 109.4° |
| C17 | C15 | H6 | 109.1° | 109.5° |
| C15 | C17 | H7 | 109.5° | 109.5° |
| C15 | C17 | H8 | 109.5° | 109.5° |
| C15 | C17 | H9 | 109.5° | 109.5° |
| F21 | C18 | F20 | 112.3° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H9 | 109.4° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H11 | C31 | H12 | 109.4° | 109.5° |
| H11 | C31 | H13 | 109.5° | 109.5° |
| H12 | C31 | H13 | 109.5° | 109.5° |
| H15 | C36 | H16 | 109.4° | 109.5° |
| H15 | C36 | H17 | 109.4° | 109.4° |
| H16 | C36 | H17 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C30 | C32 | C29 | 179.5° | 179.7° |
| C31 | C30 | C32 | N33 | 178.8° | 179.7° |
| C31 | C30 | C29 | N28 | 2.1° | 0.3° |
| C31 | C30 | C29 | C37 | 178.2° | 179.7° |
| C30 | C31 | H11 | H12 | 120.0° | 120.0° |
| C30 | C31 | H11 | H13 | 120.0° | 119.9° |
| C30 | C31 | H12 | H13 | 120.0° | 120.0° |
| C31 | C30 | C32 | H14 | 1.2° | 0.3° |
| F25 | C24 | C23 | C11 | 179.1° | 180.0° |
| F25 | C24 | C23 | C22 | 179.3° | 180.0° |
| F25 | C24 | C11 | N6 | 0.0° | 0.0° |
| F25 | C24 | C11 | N12 | 179.8° | 179.7° |
| F25 | C24 | C23 | H10 | 0.7° | 0.0° |
| O5 | C4 | N3 | N6 | 179.2° | 179.8° |
| O5 | C4 | N3 | C2 | 0.9° | 0.2° |
| O5 | C4 | N6 | C11 | 0.9° | 0.2° |
| O5 | C4 | N3 | C8 | 179.8° | 179.8° |
| O5 | C4 | N6 | N7 | 179.9° | 179.8° |
| O27 | C26 | C22 | C23 | 9.1° | 180.0° |
| O27 | C26 | C22 | N28 | 176.4° | 179.9° |
| O27 | C26 | C22 | C13 | 173.1° | 0.2° |
| O27 | C26 | N28 | C29 | 1.5° | 5.0° |
| O27 | C26 | N28 | H21 | 178.5° | 175.1° |
| C24 | C23 | C22 | H10 | 180.0° | 180.0° |
| C24 | C23 | C22 | C26 | 179.2° | 180.0° |
| C24 | C23 | C22 | C13 | 1.3° | 0.2° |
| C23 | C24 | C11 | N6 | 179.1° | 180.0° |
| C23 | C24 | C11 | N12 | 0.7° | 0.3° |
| C22 | C23 | C24 | C11 | 1.6° | 0.0° |
| C23 | C22 | C26 | C13 | 177.7° | 179.8° |
| C23 | C22 | C26 | N28 | 167.3° | 0.0° |
| C23 | C22 | C13 | N12 | 0.1° | 0.2° |
| C23 | C22 | C13 | O14 | 179.0° | 179.7° |
| C30 | C32 | N33 | H14 | 180.0° | 180.0° |
| C30 | C32 | N33 | C34 | 0.3° | 0.0° |
| C32 | C30 | C29 | N28 | 177.3° | 180.0° |
| C32 | C30 | C29 | C37 | 1.2° | 0.0° |
| C32 | C30 | C31 | H11 | 90.3° | 90.0° |
| C32 | C30 | C31 | H12 | 149.8° | 150.0° |
| C32 | C30 | C31 | H13 | 29.8° | 29.9° |
| C29 | C30 | C32 | N33 | 0.7° | 0.0° |
| C30 | C29 | N28 | C26 | 64.6° | 91.5° |
| C30 | C29 | N28 | C37 | 176.0° | 180.0° |
| C30 | C29 | C37 | C34 | 1.3° | 0.0° |
| C30 | C29 | C37 | CL38 | 179.5° | 179.9° |
| C29 | C30 | C31 | H11 | 90.3° | 90.3° |
| C29 | C30 | C31 | H12 | 29.7° | 29.6° |
| C29 | C30 | C31 | H13 | 149.7° | 149.7° |
| C29 | C30 | C32 | H14 | 179.3° | 180.0° |
| C30 | C29 | N28 | H21 | 115.5° | 88.4° |
| C32 | N33 | C34 | C37 | 0.3° | 0.0° |
| C32 | N33 | C34 | O35 | 179.2° | 180.0° |
| C24 | C11 | N6 | C4 | 45.8° | 179.7° |
| C24 | C11 | N6 | N12 | 179.7° | 179.7° |
| C24 | C11 | N6 | N7 | 135.4° | 0.3° |
| C24 | C11 | N12 | C13 | 0.6° | 0.3° |
| C11 | C24 | C23 | H10 | 178.4° | 180.0° |
| C1 | C2 | N3 | C4 | 95.8° | 90.0° |
| C1 | C2 | N3 | H4 | 120.1° | 120.0° |
| C1 | C2 | N3 | H5 | 120.1° | 120.0° |
| C1 | C2 | N3 | C8 | 83.5° | 89.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 119.7° | 120.0° |
| C22 | C26 | N28 | C29 | 177.9° | 175.1° |
| C26 | C22 | C13 | N12 | 177.9° | 180.0° |
| C26 | C22 | C13 | O14 | 1.2° | 0.0° |
| C26 | C22 | C23 | H10 | 0.8° | 0.0° |
| C22 | C26 | N28 | H21 | 2.1° | 4.8° |
| N28 | C26 | C22 | C13 | 10.4° | 179.7° |
| C26 | N28 | C29 | H21 | 180.0° | 179.9° |
| C26 | N28 | C29 | C37 | 119.4° | 88.5° |
| C4 | N3 | C2 | C8 | 179.2° | 179.9° |
| N3 | C4 | N6 | C11 | 179.9° | 180.0° |
| N3 | C4 | N6 | N7 | 0.9° | 0.0° |
| C4 | N3 | C8 | N7 | 0.8° | 0.1° |
| C4 | N3 | C8 | C9 | 177.5° | 180.0° |
| C4 | N3 | C2 | H4 | 24.3° | 30.0° |
| C4 | N3 | C2 | H5 | 144.1° | 150.0° |
| N6 | C4 | N3 | C2 | 178.3° | 180.0° |
| C4 | N6 | C11 | N7 | 178.8° | 180.0° |
| C4 | N6 | C11 | N12 | 133.9° | 0.0° |
| N6 | C4 | N3 | C8 | 1.0° | 0.0° |
| C4 | N6 | N7 | C8 | 0.4° | 0.0° |
| C22 | C13 | N12 | C11 | 0.9° | 0.0° |
| C22 | C13 | N12 | O14 | 179.1° | 180.0° |
| C22 | C13 | O14 | C15 | 166.0° | 180.0° |
| C13 | C22 | C23 | H10 | 178.7° | 179.7° |
| C2 | N3 | C8 | N7 | 178.6° | 180.0° |
| C2 | N3 | C8 | C9 | 3.1° | 0.1° |
| N3 | C2 | C1 | H1 | 180.0° | 180.0° |
| N3 | C2 | C1 | H2 | 60.0° | 60.0° |
| N3 | C2 | C1 | H3 | 60.0° | 60.0° |
| N3 | C2 | H4 | H5 | 119.7° | 120.0° |
| N33 | C34 | C37 | C29 | 0.9° | 0.1° |
| N33 | C34 | C37 | O35 | 179.6° | 179.9° |
| N33 | C34 | C37 | CL38 | 179.9° | 180.0° |
| N33 | C34 | O35 | C36 | 0.5° | 0.1° |
| C34 | N33 | C32 | H14 | 179.7° | 180.0° |
| N28 | C29 | C37 | C34 | 177.6° | 180.0° |
| N28 | C29 | C37 | CL38 | 3.2° | 0.1° |
| C29 | C37 | C34 | CL38 | 179.2° | 179.9° |
| C29 | C37 | C34 | O35 | 178.7° | 180.0° |
| C37 | C29 | N28 | H21 | 60.6° | 91.7° |
| N6 | C11 | N12 | C13 | 179.6° | 180.0° |
| C11 | N6 | N7 | C8 | 179.5° | 180.0° |
| N12 | C11 | N6 | N7 | 44.9° | 180.0° |
| C11 | N12 | C13 | O14 | 180.0° | 180.0° |
| N3 | C8 | N7 | N6 | 0.2° | 0.1° |
| N3 | C8 | N7 | C9 | 178.3° | 179.9° |
| N3 | C8 | C9 | O10 | 68.5° | 179.9° |
| C8 | N3 | C2 | H4 | 156.4° | 150.1° |
| C8 | N3 | C2 | H5 | 36.6° | 30.1° |
| N3 | C8 | C9 | H18 | 171.1° | 59.9° |
| N3 | C8 | C9 | H19 | 51.9° | 60.1° |
| N6 | N7 | C8 | C9 | 178.2° | 179.9° |
| N12 | C13 | O14 | C15 | 13.1° | 0.1° |
| C13 | O14 | C15 | C18 | 136.0° | 149.9° |
| C13 | O14 | C15 | C17 | 102.4° | 90.0° |
| C13 | O14 | C15 | H6 | 17.5° | 30.0° |
| C37 | C34 | O35 | C36 | 179.9° | 180.0° |
| O35 | C34 | C37 | CL38 | 0.5° | 0.1° |
| C34 | O35 | C36 | H15 | 180.0° | 60.0° |
| C34 | O35 | C36 | H16 | 60.0° | 60.0° |
| C34 | O35 | C36 | H17 | 60.0° | 179.9° |
| N7 | C8 | C9 | O10 | 113.5° | 0.1° |
| N7 | C8 | C9 | H18 | 6.9° | 119.9° |
| N7 | C8 | C9 | H19 | 126.2° | 120.1° |
| C8 | C9 | O10 | H18 | 120.4° | 120.0° |
| C8 | C9 | O10 | H19 | 120.4° | 120.0° |
| C8 | C9 | H18 | H19 | 118.8° | 120.0° |
| C8 | C9 | O10 | H20 | 180.0° | 180.0° |
| F19 | C18 | C15 | O14 | 57.3° | 180.0° |
| F19 | C18 | C15 | F21 | 118.5° | 120.0° |
| F19 | C18 | C15 | F20 | 117.7° | 120.0° |
| F19 | C18 | C15 | C17 | 177.0° | 60.0° |
| F19 | C18 | F21 | F20 | 117.9° | 120.0° |
| F19 | C18 | C15 | H6 | 62.1° | 60.0° |
| O14 | C15 | C18 | C17 | 119.7° | 120.0° |
| O14 | C15 | C18 | H6 | 119.4° | 120.0° |
| O14 | C15 | C17 | H6 | 120.8° | 120.0° |
| O14 | C15 | C18 | F21 | 61.2° | 60.0° |
| O14 | C15 | C18 | F20 | 175.0° | 60.0° |
| O14 | C15 | C17 | H7 | 180.0° | 60.0° |
| O14 | C15 | C17 | H8 | 60.0° | 180.0° |
| O14 | C15 | C17 | H9 | 60.0° | 60.0° |
| O35 | C36 | H15 | H16 | 120.0° | 120.0° |
| O35 | C36 | H15 | H17 | 120.0° | 120.0° |
| O35 | C36 | H16 | H17 | 120.0° | 120.0° |
| O10 | C9 | H18 | H19 | 118.9° | 120.0° |
| C18 | C15 | C17 | H6 | 120.8° | 120.0° |
| C15 | C18 | F21 | F20 | 121.9° | 120.0° |
| C18 | C15 | C17 | H7 | 61.6° | 60.0° |
| C18 | C15 | C17 | H8 | 178.4° | 60.0° |
| C18 | C15 | C17 | H9 | 58.4° | 180.0° |
| C17 | C15 | C18 | F21 | 58.5° | 180.0° |
| C17 | C15 | C18 | F20 | 65.2° | 60.0° |
| C15 | C17 | H7 | H8 | 120.0° | 120.0° |
| C15 | C17 | H7 | H9 | 120.0° | 120.0° |
| C15 | C17 | H8 | H9 | 120.0° | 120.0° |
| F21 | C18 | C15 | H6 | 179.4° | 60.0° |
| F20 | C18 | C15 | H6 | 55.7° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 59.9° | 60.0° |
| H1 | C1 | C2 | H5 | 59.9° | 60.0° |
| H2 | C1 | C2 | H4 | 60.1° | 60.0° |
| H2 | C1 | C2 | H5 | 179.9° | 180.0° |
| H3 | C1 | C2 | H4 | 179.9° | 180.0° |
| H3 | C1 | C2 | H5 | 60.1° | 60.0° |
| H6 | C15 | C17 | H7 | 59.3° | 180.0° |
| H6 | C15 | C17 | H8 | 60.8° | 60.0° |
| H6 | C15 | C17 | H9 | 179.2° | 60.0° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H11 | C31 | H12 | H13 | 120.0° | 120.0° |
| H15 | C36 | H16 | H17 | 119.9° | 120.0° |
| H18 | C9 | O10 | H20 | 59.6° | 60.0° |
| H19 | C9 | O10 | H20 | 59.6° | 60.0° |
