TVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C14 | sing | 1.40Å | 1.34Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C1 | N1 | sing | 1.47Å | 1.44Å | |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| N1 | C2 | sing | 1.39Å | 1.35Å | |
| C14 | F1 | sing | 1.40Å | 1.29Å | |
| C14 | F2 | sing | 1.40Å | 1.34Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C8 | N4 | sing | 1.47Å | 1.45Å | |
| C8 | C11 | sing | 1.47Å | 1.48Å | |
| C2 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | N6 | trip | 1.14Å | 1.12Å | |
| C12 | N7 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | N7 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N3 | sing | 1.38Å | 1.37Å | |
| C4 | N3 | sing | 1.41Å | 1.39Å | |
| C4 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| N5 | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C14 | F1 | 102.6° | 109.4° |
| F3 | C14 | F2 | 108.6° | 109.4° |
| F3 | C14 | C13 | 111.3° | 109.5° |
| C9 | C8 | C10 | 110.0° | 109.5° |
| C9 | C8 | N4 | 114.4° | 109.5° |
| C9 | C8 | C11 | 105.6° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.4° |
| C1 | N1 | C2 | 123.4° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| C1 | N1 | H4 | 105.9° | 120.0° |
| C10 | C8 | N4 | 110.9° | 109.4° |
| C10 | C8 | C11 | 109.3° | 109.5° |
| C8 | C10 | H13 | 109.5° | 109.5° |
| C8 | C10 | H14 | 109.5° | 109.5° |
| C8 | C10 | H15 | 109.4° | 109.5° |
| N1 | C2 | C13 | 119.7° | 120.5° |
| N1 | C2 | N2 | 118.1° | 120.5° |
| C2 | N1 | H4 | 105.9° | 120.0° |
| F1 | C14 | F2 | 105.6° | 109.5° |
| F1 | C14 | C13 | 114.9° | 109.5° |
| F2 | C14 | C13 | 113.2° | 109.5° |
| C14 | C13 | C2 | 123.4° | 120.7° |
| C14 | C13 | C12 | 120.7° | 120.7° |
| N4 | C8 | C11 | 106.4° | 109.4° |
| C8 | N4 | C5 | 128.5° | 126.1° |
| C8 | N4 | N5 | 119.8° | 126.0° |
| C8 | C11 | N6 | 176.3° | 180.0° |
| C13 | C2 | N2 | 122.2° | 119.0° |
| C2 | C13 | C12 | 115.7° | 118.5° |
| C2 | N2 | C3 | 116.5° | 120.6° |
| C13 | C12 | N7 | 122.8° | 119.3° |
| C13 | C12 | H16 | 118.6° | 120.4° |
| N4 | C5 | C4 | 106.8° | 107.6° |
| C5 | N4 | N5 | 111.7° | 107.9° |
| N4 | C5 | H6 | 126.6° | 126.2° |
| C5 | C4 | N3 | 126.6° | 126.1° |
| C5 | C4 | C6 | 106.3° | 107.9° |
| C4 | C5 | H6 | 126.6° | 126.2° |
| N2 | C3 | N7 | 124.8° | 121.7° |
| N2 | C3 | N3 | 119.8° | 119.2° |
| N4 | N5 | C6 | 104.9° | 108.4° |
| C12 | N7 | C3 | 117.9° | 120.9° |
| N7 | C12 | H16 | 118.6° | 120.3° |
| N7 | C3 | N3 | 115.4° | 119.1° |
| C3 | N3 | C4 | 124.8° | 120.0° |
| C3 | N3 | H5 | 117.6° | 120.0° |
| N3 | C4 | C6 | 127.2° | 126.1° |
| C4 | N3 | H5 | 117.6° | 120.0° |
| C4 | C6 | N5 | 110.3° | 108.3° |
| C4 | C6 | C7 | 129.6° | 125.8° |
| N5 | C6 | C7 | 120.1° | 125.8° |
| C6 | C7 | H7 | 109.5° | 109.4° |
| C6 | C7 | H8 | 109.5° | 109.4° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H12 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.4° |
| H13 | C10 | H15 | 109.5° | 109.4° |
| H14 | C10 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C14 | F1 | F2 | 113.7° | 119.9° |
| F3 | C14 | F1 | C13 | 120.9° | 120.0° |
| F3 | C14 | F2 | C13 | 124.1° | 120.0° |
| F3 | C14 | C13 | C2 | 64.4° | 60.0° |
| F3 | C14 | C13 | C12 | 111.4° | 119.7° |
| C9 | C8 | C10 | N4 | 127.5° | 120.0° |
| C9 | C8 | C10 | C11 | 115.5° | 120.1° |
| C9 | C8 | N4 | C11 | 116.2° | 120.0° |
| C9 | C8 | N4 | C5 | 1.2° | 165.0° |
| C9 | C8 | N4 | N5 | 177.1° | 15.0° |
| C9 | C8 | C11 | N6 | 33.3° | 127.2° |
| C8 | C9 | H10 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H12 | 120.0° | 119.9° |
| C8 | C9 | H11 | H12 | 120.0° | 119.9° |
| C9 | C8 | C10 | H13 | 180.0° | 180.0° |
| C9 | C8 | C10 | H14 | 60.0° | 60.0° |
| C9 | C8 | C10 | H15 | 60.0° | 60.0° |
| C1 | N1 | C2 | H4 | 121.9° | 179.9° |
| C1 | N1 | C2 | C13 | 174.6° | 179.9° |
| C1 | N1 | C2 | N2 | 6.5° | 0.3° |
| N1 | C1 | H1 | H2 | 120.0° | 119.9° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C10 | C8 | N4 | C11 | 118.7° | 120.0° |
| C10 | C8 | N4 | C5 | 126.3° | 75.0° |
| C10 | C8 | N4 | N5 | 52.0° | 105.0° |
| C10 | C8 | C11 | N6 | 151.7° | 7.1° |
| C10 | C8 | C9 | H10 | 180.0° | 60.0° |
| C10 | C8 | C9 | H11 | 60.0° | 60.1° |
| C10 | C8 | C9 | H12 | 60.0° | 180.0° |
| C8 | C10 | H13 | H14 | 120.0° | 120.0° |
| C8 | C10 | H13 | H15 | 120.0° | 120.1° |
| C8 | C10 | H14 | H15 | 120.0° | 120.0° |
| N1 | C2 | C13 | C14 | 3.9° | 0.0° |
| N1 | C2 | C13 | N2 | 178.8° | 179.7° |
| N1 | C2 | C13 | C12 | 179.9° | 179.8° |
| N1 | C2 | N2 | C3 | 179.9° | 180.0° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 180.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| F1 | C14 | F2 | C13 | 126.5° | 120.0° |
| F1 | C14 | C13 | C2 | 179.6° | 179.9° |
| F1 | C14 | C13 | C12 | 4.6° | 0.2° |
| F2 | C14 | C13 | C2 | 58.1° | 60.0° |
| F2 | C14 | C13 | C12 | 126.0° | 120.2° |
| C14 | C13 | C2 | C12 | 176.0° | 179.7° |
| C14 | C13 | C2 | N2 | 177.3° | 179.7° |
| C14 | C13 | C12 | N7 | 176.7° | 179.7° |
| C14 | C13 | C12 | H16 | 3.3° | 0.1° |
| C8 | N4 | C5 | N5 | 178.4° | 180.0° |
| C8 | N4 | C5 | C4 | 178.0° | 179.8° |
| N4 | C8 | C11 | N6 | 88.6° | 112.8° |
| C8 | N4 | N5 | C6 | 179.1° | 180.0° |
| C8 | N4 | C5 | H6 | 2.0° | 0.2° |
| N4 | C8 | C9 | H10 | 54.5° | 60.0° |
| N4 | C8 | C9 | H11 | 174.5° | 180.0° |
| N4 | C8 | C9 | H12 | 65.5° | 60.0° |
| N4 | C8 | C10 | H13 | 52.5° | 60.0° |
| N4 | C8 | C10 | H14 | 67.5° | 180.0° |
| N4 | C8 | C10 | H15 | 172.5° | 60.0° |
| C11 | C8 | N4 | C5 | 115.0° | 45.0° |
| C11 | C8 | N4 | N5 | 66.7° | 135.0° |
| C11 | C8 | C9 | H10 | 62.2° | 180.0° |
| C11 | C8 | C9 | H11 | 57.8° | 60.0° |
| C11 | C8 | C9 | H12 | 177.8° | 60.0° |
| C11 | C8 | C10 | H13 | 64.5° | 60.0° |
| C11 | C8 | C10 | H14 | 175.5° | 60.0° |
| C11 | C8 | C10 | H15 | 55.5° | 180.0° |
| C13 | C2 | N2 | C3 | 1.1° | 0.4° |
| C2 | C13 | C12 | N7 | 0.5° | 0.6° |
| C13 | C2 | N1 | H4 | 63.4° | 0.0° |
| C2 | C13 | C12 | H16 | 179.5° | 179.7° |
| N2 | C2 | C13 | C12 | 1.3° | 0.6° |
| C2 | N2 | C3 | N7 | 0.0° | 0.1° |
| C2 | N2 | C3 | N3 | 179.0° | 180.0° |
| N2 | C2 | N1 | H4 | 115.4° | 179.7° |
| C13 | C12 | N7 | H16 | 180.0° | 179.8° |
| C13 | C12 | N7 | C3 | 0.4° | 0.3° |
| N4 | C5 | C4 | H6 | 180.0° | 180.0° |
| N4 | C5 | C4 | N3 | 179.5° | 180.0° |
| N4 | C5 | C4 | C6 | 1.2° | 0.2° |
| C5 | N4 | N5 | C6 | 0.6° | 0.0° |
| C4 | C5 | N4 | N5 | 0.4° | 0.2° |
| C5 | C4 | N3 | C3 | 18.2° | 0.3° |
| C5 | C4 | N3 | C6 | 179.1° | 179.7° |
| C5 | C4 | C6 | N5 | 1.6° | 0.2° |
| C5 | C4 | C6 | C7 | 179.2° | 179.7° |
| C5 | C4 | N3 | H5 | 161.8° | 179.7° |
| N2 | C3 | N7 | C12 | 0.7° | 0.1° |
| N2 | C3 | N7 | N3 | 179.1° | 179.9° |
| N2 | C3 | N3 | C4 | 3.5° | 180.0° |
| N2 | C3 | N3 | H5 | 176.5° | 0.0° |
| N4 | N5 | C6 | C4 | 1.4° | 0.1° |
| N4 | N5 | C6 | C7 | 179.4° | 179.8° |
| N5 | N4 | C5 | H6 | 179.6° | 179.8° |
| C12 | N7 | C3 | N3 | 179.8° | 180.0° |
| N7 | C3 | N3 | C4 | 175.7° | 0.0° |
| N7 | C3 | N3 | H5 | 4.3° | 179.9° |
| C3 | N7 | C12 | H16 | 179.6° | 179.9° |
| C3 | N3 | C4 | H5 | 180.0° | 180.0° |
| C3 | N3 | C4 | C6 | 161.0° | 180.0° |
| N3 | C4 | C6 | N5 | 179.1° | 179.9° |
| N3 | C4 | C6 | C7 | 0.1° | 0.0° |
| N3 | C4 | C5 | H6 | 0.5° | 0.0° |
| C4 | C6 | N5 | C7 | 179.2° | 180.0° |
| C6 | C4 | N3 | H5 | 19.0° | 0.0° |
| C6 | C4 | C5 | H6 | 178.8° | 179.8° |
| C4 | C6 | C7 | H7 | 179.1° | 90.0° |
| C4 | C6 | C7 | H8 | 60.9° | 150.0° |
| C4 | C6 | C7 | H9 | 59.1° | 30.0° |
| N5 | C6 | C7 | H7 | 0.0° | 90.0° |
| N5 | C6 | C7 | H8 | 120.0° | 29.9° |
| N5 | C6 | C7 | H9 | 120.0° | 150.0° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H9 | 120.0° | 120.0° |
| C6 | C7 | H8 | H9 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N1 | H4 | 58.1° | 120.0° |
| H2 | C1 | N1 | H4 | 61.9° | 0.1° |
| H3 | C1 | N1 | H4 | 178.1° | 119.9° |
| H7 | C7 | H8 | H9 | 119.9° | 120.0° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
| H13 | C10 | H14 | H15 | 120.0° | 119.9° |
