TF1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.42Å | |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| N1 | C3 | sing | 1.47Å | 1.50Å | |
| C1 | C4 | sing | 1.51Å | 1.59Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C5 | sing | 1.53Å | 1.54Å | |
| C2 | C6 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C7 | sing | 1.53Å | 1.55Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C4 | C8 | sing | 1.53Å | 1.58Å | |
| C4 | C9 | sing | 1.53Å | 1.56Å | |
| C4 | O2 | sing | 1.43Å | 1.34Å | |
| C5 | N2 | sing | 1.47Å | 1.50Å | |
| C5 | H5C1 | sing | 1.09Å | 1.10Å | |
| C5 | H5C2 | sing | 1.09Å | 1.10Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C6 | H6C3 | sing | 1.09Å | 1.10Å | |
| C7 | N2 | sing | 1.47Å | 1.50Å | |
| C7 | C10 | sing | 1.53Å | 1.55Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | F1 | sing | 1.40Å | 1.33Å | |
| C8 | F2 | sing | 1.40Å | 1.32Å | |
| C8 | F3 | sing | 1.40Å | 1.32Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C9 | H9C3 | sing | 1.09Å | 1.10Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| N2 | C11 | sing | 1.35Å | 1.43Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.48Å | 1.49Å | |
| C11 | O3 | doub | 1.22Å | 1.22Å | |
| C12 | C13 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | C14 | sing | 1.40Å | 1.45Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | doub | 1.38Å | 1.45Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.40Å | 1.45Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.43Å | 1.44Å | |
| C18 | N3 | trip | 1.14Å | 1.16Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 112.5° | 120.6° |
| C1 | N1 | C3 | 130.1° | 120.6° |
| N1 | C1 | C4 | 121.3° | 120.0° |
| N1 | C1 | O1 | 120.3° | 120.0° |
| C2 | N1 | C3 | 116.4° | 118.7° |
| N1 | C2 | C5 | 108.9° | 108.6° |
| N1 | C2 | C6 | 110.3° | 109.6° |
| N1 | C2 | H2 | 110.7° | 109.6° |
| N1 | C3 | C7 | 112.0° | 108.7° |
| N1 | C3 | H3C1 | 108.0° | 109.6° |
| N1 | C3 | H3C2 | 108.6° | 109.6° |
| C4 | C1 | O1 | 118.4° | 120.0° |
| C1 | C4 | C8 | 111.8° | 109.5° |
| C1 | C4 | C9 | 107.3° | 109.5° |
| C1 | C4 | O2 | 111.1° | 109.5° |
| C5 | C2 | C6 | 113.2° | 109.7° |
| C5 | C2 | H2 | 107.6° | 109.7° |
| C2 | C5 | N2 | 111.5° | 108.7° |
| C2 | C5 | H5C1 | 108.4° | 109.6° |
| C2 | C5 | H5C2 | 108.8° | 109.7° |
| C6 | C2 | H2 | 106.1° | 109.6° |
| C2 | C6 | H6C1 | 109.5° | 109.5° |
| C2 | C6 | H6C2 | 109.4° | 109.4° |
| C2 | C6 | H6C3 | 109.5° | 109.4° |
| C7 | C3 | H3C1 | 108.0° | 109.6° |
| C7 | C3 | H3C2 | 108.6° | 109.6° |
| C3 | C7 | N2 | 106.8° | 108.7° |
| C3 | C7 | C10 | 113.2° | 109.6° |
| C3 | C7 | H7 | 109.1° | 109.6° |
| H3C1 | C3 | H3C2 | 111.5° | 109.8° |
| C8 | C4 | C9 | 108.1° | 109.5° |
| C8 | C4 | O2 | 112.3° | 109.4° |
| C4 | C8 | F1 | 111.2° | 109.4° |
| C4 | C8 | F2 | 112.2° | 109.5° |
| C4 | C8 | F3 | 111.6° | 109.5° |
| C9 | C4 | O2 | 105.8° | 109.5° |
| C4 | C9 | H9C1 | 109.4° | 109.5° |
| C4 | C9 | H9C2 | 109.5° | 109.5° |
| C4 | C9 | H9C3 | 109.5° | 109.5° |
| C4 | O2 | HA | 109.5° | 106.8° |
| N2 | C5 | H5C1 | 108.4° | 109.6° |
| N2 | C5 | H5C2 | 108.8° | 109.4° |
| C5 | N2 | C7 | 117.0° | 118.8° |
| C5 | N2 | C11 | 117.8° | 120.6° |
| H5C1 | C5 | H5C2 | 111.0° | 109.8° |
| H6C1 | C6 | H6C2 | 109.5° | 109.5° |
| H6C1 | C6 | H6C3 | 109.5° | 109.5° |
| H6C2 | C6 | H6C3 | 109.5° | 109.4° |
| N2 | C7 | C10 | 110.3° | 109.6° |
| N2 | C7 | H7 | 112.1° | 109.6° |
| C7 | N2 | C11 | 125.2° | 120.6° |
| C10 | C7 | H7 | 105.5° | 109.7° |
| C7 | C10 | H101 | 109.5° | 109.5° |
| C7 | C10 | H102 | 109.5° | 109.4° |
| C7 | C10 | H103 | 109.5° | 109.4° |
| F1 | C8 | F2 | 108.4° | 109.5° |
| F1 | C8 | F3 | 107.2° | 109.5° |
| F2 | C8 | F3 | 106.0° | 109.5° |
| H9C1 | C9 | H9C2 | 109.5° | 109.5° |
| H9C1 | C9 | H9C3 | 109.4° | 109.4° |
| H9C2 | C9 | H9C3 | 109.5° | 109.4° |
| N2 | C11 | C12 | 123.4° | 120.0° |
| N2 | C11 | O3 | 118.0° | 120.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.4° | 109.5° |
| C12 | C11 | O3 | 118.6° | 120.0° |
| C11 | C12 | C13 | 117.7° | 120.0° |
| C11 | C12 | C14 | 121.3° | 120.0° |
| C13 | C12 | C14 | 120.8° | 120.0° |
| C12 | C13 | C15 | 120.2° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C12 | C14 | C16 | 118.9° | 120.0° |
| C12 | C14 | H14 | 120.5° | 120.0° |
| C15 | C13 | H13 | 119.9° | 119.9° |
| C13 | C15 | C17 | 119.6° | 120.0° |
| C13 | C15 | H15 | 120.2° | 120.0° |
| C16 | C14 | H14 | 120.5° | 120.0° |
| C14 | C16 | C17 | 119.0° | 119.9° |
| C14 | C16 | H16 | 120.5° | 120.0° |
| C17 | C15 | H15 | 120.2° | 120.0° |
| C15 | C17 | C16 | 121.5° | 120.0° |
| C15 | C17 | C18 | 117.2° | 120.0° |
| C17 | C16 | H16 | 120.5° | 120.1° |
| C16 | C17 | C18 | 121.4° | 119.9° |
| C17 | C18 | N3 | 178.3° | 179.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 169.8° | 180.0° |
| N1 | C1 | C4 | O1 | 178.7° | 179.9° |
| C1 | N1 | C2 | C5 | 138.3° | 124.7° |
| C1 | N1 | C2 | C6 | 96.9° | 4.9° |
| C1 | N1 | C2 | H2 | 20.2° | 115.5° |
| C1 | N1 | C3 | C7 | 136.9° | 124.7° |
| C1 | N1 | C3 | H3C1 | 18.0° | 115.5° |
| C1 | N1 | C3 | H3C2 | 103.1° | 5.0° |
| N1 | C1 | C4 | C8 | 82.2° | 164.2° |
| N1 | C1 | C4 | C9 | 159.3° | 75.8° |
| N1 | C1 | C4 | O2 | 44.1° | 44.3° |
| C2 | N1 | C1 | C4 | 178.3° | 173.3° |
| C2 | N1 | C1 | O1 | 0.4° | 6.8° |
| N1 | C2 | C5 | C6 | 123.0° | 119.7° |
| N1 | C2 | C5 | H2 | 120.0° | 119.8° |
| N1 | C2 | C6 | H2 | 119.9° | 120.3° |
| C2 | N1 | C3 | C7 | 55.5° | 55.3° |
| C2 | N1 | C3 | H3C1 | 174.4° | 64.5° |
| C2 | N1 | C3 | H3C2 | 64.5° | 175.0° |
| N1 | C2 | C5 | N2 | 48.8° | 49.4° |
| N1 | C2 | C5 | H5C1 | 167.9° | 169.1° |
| N1 | C2 | C5 | H5C2 | 71.2° | 70.3° |
| N1 | C2 | C6 | H6C1 | 60.7° | 52.9° |
| N1 | C2 | C6 | H6C2 | 179.3° | 172.9° |
| N1 | C2 | C6 | H6C3 | 59.3° | 67.2° |
| C3 | N1 | C1 | C4 | 10.2° | 6.7° |
| C3 | N1 | C1 | O1 | 168.5° | 173.2° |
| C3 | N1 | C2 | C5 | 51.9° | 55.3° |
| C3 | N1 | C2 | C6 | 72.9° | 175.1° |
| C3 | N1 | C2 | H2 | 170.0° | 64.5° |
| N1 | C3 | C7 | H3C1 | 118.9° | 119.8° |
| N1 | C3 | C7 | H3C2 | 120.0° | 119.7° |
| N1 | C3 | H3C1 | H3C2 | 119.3° | 120.4° |
| N1 | C3 | C7 | N2 | 52.1° | 49.4° |
| N1 | C3 | C7 | C10 | 69.5° | 169.2° |
| N1 | C3 | C7 | H7 | 173.4° | 70.4° |
| C1 | C4 | C8 | C9 | 118.0° | 120.1° |
| C1 | C4 | C8 | O2 | 125.7° | 120.0° |
| C1 | C4 | C9 | O2 | 118.7° | 120.0° |
| C1 | C4 | C8 | F1 | 57.1° | 60.0° |
| C1 | C4 | C8 | F2 | 178.7° | 180.0° |
| C1 | C4 | C8 | F3 | 62.6° | 60.0° |
| C1 | C4 | C9 | H9C1 | 167.8° | 59.9° |
| C1 | C4 | C9 | H9C2 | 72.2° | 180.0° |
| C1 | C4 | C9 | H9C3 | 47.9° | 60.0° |
| C1 | C4 | O2 | HA | 101.6° | 59.9° |
| O1 | C1 | C4 | C8 | 96.5° | 15.8° |
| O1 | C1 | C4 | C9 | 22.0° | 104.2° |
| O1 | C1 | C4 | O2 | 137.2° | 135.8° |
| C5 | C2 | C6 | H2 | 117.8° | 120.5° |
| C2 | C5 | N2 | H5C1 | 119.1° | 119.8° |
| C2 | C5 | N2 | H5C2 | 120.0° | 119.8° |
| C2 | C5 | H5C1 | H5C2 | 119.5° | 120.6° |
| C5 | C2 | C6 | H6C1 | 177.1° | 66.3° |
| C5 | C2 | C6 | H6C2 | 57.1° | 53.8° |
| C5 | C2 | C6 | H6C3 | 62.9° | 173.7° |
| C2 | C5 | N2 | C7 | 55.0° | 55.0° |
| C2 | C5 | N2 | C11 | 126.2° | 124.8° |
| C6 | C2 | C5 | N2 | 74.2° | 169.1° |
| C6 | C2 | C5 | H5C1 | 44.9° | 71.1° |
| C6 | C2 | C5 | H5C2 | 165.7° | 49.5° |
| C2 | C6 | H6C1 | H6C2 | 120.0° | 120.0° |
| C2 | C6 | H6C1 | H6C3 | 120.0° | 120.0° |
| C2 | C6 | H6C2 | H6C3 | 120.0° | 119.9° |
| H2 | C2 | C5 | N2 | 168.8° | 70.4° |
| H2 | C2 | C5 | H5C1 | 72.1° | 49.3° |
| H2 | C2 | C5 | H5C2 | 48.8° | 170.0° |
| H2 | C2 | C6 | H6C1 | 59.3° | 173.2° |
| H2 | C2 | C6 | H6C2 | 60.8° | 66.7° |
| H2 | C2 | C6 | H6C3 | 179.2° | 53.2° |
| C7 | C3 | H3C1 | H3C2 | 119.3° | 120.4° |
| C3 | C7 | N2 | C5 | 54.7° | 54.9° |
| C3 | C7 | N2 | C10 | 123.4° | 119.8° |
| C3 | C7 | N2 | H7 | 119.4° | 119.8° |
| C3 | C7 | C10 | H7 | 119.2° | 120.4° |
| C3 | C7 | N2 | C11 | 126.6° | 124.8° |
| C3 | C7 | C10 | H101 | 57.7° | 60.4° |
| C3 | C7 | C10 | H102 | 177.8° | 179.6° |
| C3 | C7 | C10 | H103 | 62.3° | 59.6° |
| H3C1 | C3 | C7 | N2 | 171.0° | 70.4° |
| H3C1 | C3 | C7 | C10 | 49.4° | 49.4° |
| H3C1 | C3 | C7 | H7 | 67.7° | 169.8° |
| H3C2 | C3 | C7 | N2 | 67.9° | 169.1° |
| H3C2 | C3 | C7 | C10 | 170.5° | 71.1° |
| H3C2 | C3 | C7 | H7 | 53.4° | 49.3° |
| C8 | C4 | C9 | O2 | 120.5° | 119.9° |
| C4 | C8 | F1 | F2 | 123.8° | 120.0° |
| C4 | C8 | F1 | F3 | 122.2° | 120.0° |
| C4 | C8 | F2 | F3 | 122.0° | 120.0° |
| C8 | C4 | C9 | H9C1 | 47.0° | 180.0° |
| C8 | C4 | C9 | H9C2 | 167.1° | 59.9° |
| C8 | C4 | C9 | H9C3 | 72.9° | 60.0° |
| C8 | C4 | O2 | HA | 132.3° | 60.1° |
| C9 | C4 | C8 | F1 | 60.9° | 60.0° |
| C9 | C4 | C8 | F2 | 60.7° | 59.9° |
| C9 | C4 | C8 | F3 | 179.5° | 180.0° |
| C4 | C9 | H9C1 | H9C2 | 120.0° | 120.1° |
| C4 | C9 | H9C1 | H9C3 | 120.0° | 120.0° |
| C4 | C9 | H9C2 | H9C3 | 120.0° | 120.0° |
| C9 | C4 | O2 | HA | 14.6° | 180.0° |
| O2 | C4 | C8 | F1 | 177.3° | 180.0° |
| O2 | C4 | C8 | F2 | 55.6° | 60.0° |
| O2 | C4 | C8 | F3 | 63.1° | 60.0° |
| O2 | C4 | C9 | H9C1 | 73.5° | 60.1° |
| O2 | C4 | C9 | H9C2 | 46.6° | 60.0° |
| O2 | C4 | C9 | H9C3 | 166.6° | 179.9° |
| N2 | C5 | H5C1 | H5C2 | 119.4° | 120.2° |
| C5 | N2 | C7 | C11 | 178.7° | 179.7° |
| C5 | N2 | C7 | C10 | 68.7° | 174.7° |
| C5 | N2 | C7 | H7 | 174.1° | 64.9° |
| C5 | N2 | C11 | C12 | 178.4° | 7.5° |
| C5 | N2 | C11 | O3 | 0.8° | 172.5° |
| H5C1 | C5 | N2 | C7 | 174.2° | 174.8° |
| H5C1 | C5 | N2 | C11 | 7.0° | 5.0° |
| H5C2 | C5 | N2 | C7 | 65.0° | 64.9° |
| H5C2 | C5 | N2 | C11 | 113.8° | 115.4° |
| H6C1 | C6 | H6C2 | H6C3 | 120.0° | 120.1° |
| N2 | C7 | C10 | H7 | 121.2° | 120.3° |
| N2 | C7 | C10 | H101 | 177.3° | 58.8° |
| N2 | C7 | C10 | H102 | 62.7° | 61.2° |
| N2 | C7 | C10 | H103 | 57.3° | 178.8° |
| C7 | N2 | C11 | C12 | 0.3° | 172.8° |
| C7 | N2 | C11 | O3 | 179.5° | 7.2° |
| C10 | C7 | N2 | C11 | 110.0° | 5.0° |
| C7 | C10 | H101 | H102 | 120.0° | 120.0° |
| C7 | C10 | H101 | H103 | 120.0° | 120.0° |
| C7 | C10 | H102 | H103 | 120.0° | 120.0° |
| H7 | C7 | N2 | C11 | 7.2° | 115.4° |
| H7 | C7 | C10 | H101 | 61.5° | 179.2° |
| H7 | C7 | C10 | H102 | 58.5° | 59.2° |
| H7 | C7 | C10 | H103 | 178.5° | 60.8° |
| F1 | C8 | F2 | F3 | 114.8° | 120.0° |
| H9C1 | C9 | H9C2 | H9C3 | 120.0° | 120.0° |
| N2 | C11 | C12 | O3 | 179.2° | 180.0° |
| N2 | C11 | C12 | C13 | 64.8° | 148.3° |
| N2 | C11 | C12 | C14 | 120.5° | 31.4° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| C11 | C12 | C13 | C14 | 174.7° | 179.7° |
| C11 | C12 | C13 | C15 | 173.6° | 180.0° |
| C11 | C12 | C13 | H13 | 6.4° | 0.1° |
| C11 | C12 | C14 | C16 | 173.3° | 179.7° |
| C11 | C12 | C14 | H14 | 6.7° | 0.3° |
| O3 | C11 | C12 | C13 | 114.4° | 31.7° |
| O3 | C11 | C12 | C14 | 60.3° | 148.6° |
| C12 | C13 | C15 | H13 | 180.0° | 179.9° |
| C13 | C12 | C14 | C16 | 1.2° | 0.6° |
| C13 | C12 | C14 | H14 | 178.8° | 180.0° |
| C12 | C13 | C15 | C17 | 0.5° | 0.0° |
| C12 | C13 | C15 | H15 | 179.5° | 179.9° |
| C14 | C12 | C13 | C15 | 1.1° | 0.3° |
| C14 | C12 | C13 | H13 | 178.8° | 179.8° |
| C12 | C14 | C16 | H14 | 180.0° | 179.4° |
| C12 | C14 | C16 | C17 | 0.7° | 0.6° |
| C12 | C14 | C16 | H16 | 179.4° | 179.7° |
| C13 | C15 | C17 | H15 | 180.0° | 179.9° |
| C13 | C15 | C17 | C16 | 0.1° | 0.0° |
| C13 | C15 | C17 | C18 | 179.1° | 180.0° |
| H13 | C13 | C15 | C17 | 179.5° | 179.9° |
| H13 | C13 | C15 | H15 | 0.5° | 0.0° |
| C14 | C16 | C17 | C15 | 0.0° | 0.3° |
| C14 | C16 | C17 | H16 | 180.0° | 179.7° |
| C14 | C16 | C17 | C18 | 179.0° | 179.7° |
| H14 | C14 | C16 | C17 | 179.4° | 180.0° |
| H14 | C14 | C16 | H16 | 0.6° | 0.3° |
| C15 | C17 | C16 | C18 | 179.0° | 180.0° |
| C15 | C17 | C16 | H16 | 180.0° | 180.0° |
| C15 | C17 | C18 | N3 | 31.0° | 20.2° |
| H15 | C15 | C17 | C16 | 179.9° | 179.9° |
| H15 | C15 | C17 | C18 | 0.9° | 0.1° |
| C16 | C17 | C18 | N3 | 148.1° | 159.8° |
| H16 | C16 | C17 | C18 | 1.0° | 0.0° |
