GTU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C19 | sing | 1.35Å | 1.34Å | |
| C | C1 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | trip | 1.17Å | 1.18Å | |
| C5 | O | sing | 1.43Å | 1.44Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C7 | sing | 1.39Å | 1.49Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.46Å | |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.54Å | |
| C3 | N1 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| O | C6 | sing | 1.34Å | 1.46Å | |
| C17 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C6 | doub | 1.29Å | 1.27Å | |
| C6 | N | sing | 1.37Å | 1.33Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.36Å | |
| O1 | C10 | doub | 1.22Å | 1.22Å | |
| N2 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C12 | sing | 1.31Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.43Å | 1.29Å | |
| C16 | N4 | trip | 1.14Å | 1.16Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C19 | C18 | 119.7° | 119.9° |
| F | C19 | C7 | 119.4° | 119.9° |
| C | C1 | C2 | 178.3° | 179.9° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C5 | C4 | C3 | 111.0° | 108.1° |
| C4 | C5 | O | 110.0° | 108.0° |
| C5 | C4 | H1 | 109.1° | 109.7° |
| C5 | C4 | H2 | 109.1° | 109.8° |
| C4 | C5 | H3 | 109.3° | 109.7° |
| C4 | C5 | H4 | 109.3° | 109.8° |
| C4 | C3 | C2 | 108.8° | 109.4° |
| C4 | C3 | C7 | 109.3° | 109.4° |
| C4 | C3 | N1 | 109.8° | 109.7° |
| C3 | C4 | H1 | 109.1° | 109.8° |
| C3 | C4 | H2 | 109.1° | 109.8° |
| C1 | C2 | C3 | 178.7° | 180.0° |
| C5 | O | C6 | 122.4° | 117.4° |
| O | C5 | H3 | 109.3° | 109.8° |
| O | C5 | H4 | 109.3° | 109.8° |
| C18 | C19 | C7 | 120.9° | 120.1° |
| C19 | C18 | C17 | 119.5° | 120.0° |
| C19 | C18 | H15 | 120.3° | 120.0° |
| C19 | C7 | C3 | 121.0° | 120.0° |
| C19 | C7 | C8 | 116.5° | 120.0° |
| C2 | C3 | C7 | 108.9° | 109.4° |
| C2 | C3 | N1 | 106.9° | 109.4° |
| C18 | C17 | C9 | 120.8° | 119.9° |
| C17 | C18 | H15 | 120.2° | 120.0° |
| C18 | C17 | H16 | 119.6° | 120.0° |
| C7 | C3 | N1 | 113.1° | 109.4° |
| C3 | C7 | C8 | 122.5° | 120.0° |
| C3 | N1 | C6 | 122.2° | 123.3° |
| C7 | C8 | C9 | 121.7° | 120.0° |
| C7 | C8 | H6 | 119.2° | 120.0° |
| O | C6 | N1 | 120.8° | 123.8° |
| O | C6 | N | 119.1° | 118.1° |
| C17 | C9 | C8 | 120.6° | 119.9° |
| C17 | C9 | N2 | 122.8° | 120.0° |
| C9 | C17 | H16 | 119.6° | 120.1° |
| N1 | C6 | N | 120.0° | 118.1° |
| C6 | N | H10 | 120.0° | 120.0° |
| C6 | N | H11 | 120.0° | 119.9° |
| C8 | C9 | N2 | 116.6° | 120.0° |
| C9 | C8 | H6 | 119.1° | 120.0° |
| C9 | N2 | C10 | 128.1° | 120.0° |
| C9 | N2 | H5 | 116.0° | 120.0° |
| O1 | C10 | N2 | 124.9° | 120.0° |
| O1 | C10 | C11 | 119.1° | 120.0° |
| N2 | C10 | C11 | 116.0° | 120.0° |
| C10 | N2 | H5 | 115.9° | 120.0° |
| C10 | C11 | N3 | 121.4° | 119.5° |
| C10 | C11 | C15 | 117.9° | 119.6° |
| N3 | C11 | C15 | 120.7° | 120.9° |
| C11 | N3 | C12 | 120.3° | 121.8° |
| C11 | C15 | C14 | 119.9° | 119.2° |
| C11 | C15 | H9 | 120.0° | 120.4° |
| N3 | C12 | C13 | 120.5° | 120.7° |
| N3 | C12 | H7 | 119.7° | 119.6° |
| C15 | C14 | C13 | 118.7° | 118.3° |
| C15 | C14 | H8 | 120.6° | 120.8° |
| C14 | C15 | H9 | 120.0° | 120.4° |
| C12 | C13 | C14 | 119.8° | 119.1° |
| C12 | C13 | C16 | 122.0° | 120.4° |
| C13 | C12 | H7 | 119.7° | 119.7° |
| C14 | C13 | C16 | 118.1° | 120.4° |
| C13 | C14 | H8 | 120.6° | 120.9° |
| C13 | C16 | N4 | 178.6° | 180.0° |
| H1 | C4 | H2 | 109.5° | 109.8° |
| H3 | C5 | H4 | 109.4° | 109.8° |
| H10 | N | H11 | 120.0° | 120.0° |
| H12 | C | H13 | 109.5° | 109.4° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C19 | C18 | C7 | 179.8° | 180.0° |
| F | C19 | C18 | C17 | 179.9° | 179.9° |
| F | C19 | C7 | C3 | 0.9° | 0.0° |
| F | C19 | C7 | C8 | 179.8° | 179.7° |
| F | C19 | C18 | H15 | 0.1° | 0.0° |
| C | C1 | C2 | C3 | 136.0° | 173.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.1° |
| C5 | C4 | C3 | H1 | 120.2° | 119.6° |
| C5 | C4 | C3 | H2 | 120.2° | 119.7° |
| C4 | C5 | O | H3 | 120.1° | 119.6° |
| C4 | C5 | O | H4 | 120.1° | 119.6° |
| C5 | C4 | C3 | C2 | 172.0° | 73.2° |
| C5 | C4 | C3 | C7 | 69.2° | 166.9° |
| C5 | C4 | C3 | N1 | 55.4° | 46.9° |
| C4 | C5 | O | C6 | 16.9° | 46.0° |
| C5 | C4 | H1 | H2 | 119.3° | 120.7° |
| C4 | C5 | H3 | H4 | 119.7° | 120.7° |
| C4 | C3 | C2 | C1 | 168.6° | 38.6° |
| C3 | C4 | C5 | O | 46.3° | 61.0° |
| C4 | C3 | C7 | C19 | 66.3° | 60.1° |
| C4 | C3 | C2 | C7 | 119.1° | 119.9° |
| C4 | C3 | C2 | N1 | 118.5° | 120.3° |
| C4 | C3 | C7 | N1 | 122.7° | 120.2° |
| C4 | C3 | C7 | C8 | 112.6° | 120.1° |
| C4 | C3 | N1 | C6 | 34.9° | 18.1° |
| C3 | C4 | H1 | H2 | 119.3° | 120.7° |
| C3 | C4 | C5 | H3 | 73.8° | 179.3° |
| C3 | C4 | C5 | H4 | 166.4° | 58.6° |
| C1 | C2 | C3 | C7 | 49.5° | 158.5° |
| C1 | C2 | C3 | N1 | 72.9° | 81.6° |
| C2 | C1 | C | H12 | 180.0° | 151.5° |
| C2 | C1 | C | H13 | 60.0° | 88.6° |
| C2 | C1 | C | H14 | 60.0° | 31.5° |
| C5 | O | C6 | N1 | 5.3° | 15.8° |
| C5 | O | C6 | N | 175.2° | 164.2° |
| O | C5 | C4 | H1 | 74.0° | 58.6° |
| O | C5 | C4 | H2 | 166.5° | 179.3° |
| O | C5 | H3 | H4 | 119.7° | 120.8° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C18 | C19 | C7 | C3 | 179.3° | 180.0° |
| C18 | C19 | C7 | C8 | 0.3° | 0.3° |
| C19 | C18 | C17 | C9 | 0.5° | 0.2° |
| C19 | C18 | C17 | H16 | 179.5° | 180.0° |
| C19 | C7 | C3 | C2 | 52.4° | 59.7° |
| C7 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C7 | C3 | C8 | 178.9° | 179.7° |
| C19 | C7 | C3 | N1 | 171.0° | 179.6° |
| C19 | C7 | C8 | C9 | 0.1° | 0.2° |
| C19 | C7 | C8 | H6 | 179.9° | 179.8° |
| C7 | C19 | C18 | H15 | 179.9° | 180.0° |
| C2 | C3 | C7 | N1 | 118.6° | 119.9° |
| C2 | C3 | C7 | C8 | 128.7° | 120.0° |
| C2 | C3 | N1 | C6 | 152.7° | 102.0° |
| C2 | C3 | C4 | H1 | 51.8° | 167.1° |
| C2 | C3 | C4 | H2 | 67.7° | 46.4° |
| C18 | C17 | C9 | H16 | 180.0° | 179.8° |
| C18 | C17 | C9 | C8 | 0.8° | 0.3° |
| C18 | C17 | C9 | N2 | 179.1° | 179.8° |
| C7 | C3 | N1 | C6 | 87.5° | 138.1° |
| C3 | C7 | C8 | C9 | 179.0° | 180.0° |
| C7 | C3 | C4 | H1 | 170.6° | 47.3° |
| C7 | C3 | C4 | H2 | 51.0° | 73.4° |
| C3 | C7 | C8 | H6 | 1.0° | 0.1° |
| N1 | C3 | C7 | C8 | 10.1° | 0.1° |
| C3 | N1 | C6 | O | 4.5° | 0.6° |
| C3 | N1 | C6 | N | 175.0° | 179.4° |
| N1 | C3 | C4 | H1 | 64.8° | 72.8° |
| N1 | C3 | C4 | H2 | 175.6° | 166.5° |
| C7 | C8 | C9 | C17 | 0.5° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 178.9° | 179.9° |
| O | C6 | N1 | N | 179.5° | 180.0° |
| C6 | O | C5 | H3 | 103.2° | 165.6° |
| C6 | O | C5 | H4 | 137.0° | 73.7° |
| O | C6 | N | H10 | 0.0° | 180.0° |
| O | C6 | N | H11 | 180.0° | 0.0° |
| C17 | C9 | C8 | N2 | 178.4° | 179.9° |
| C17 | C9 | N2 | C10 | 15.6° | 35.0° |
| C17 | C9 | N2 | H5 | 164.4° | 145.0° |
| C17 | C9 | C8 | H6 | 179.5° | 179.9° |
| C9 | C17 | C18 | H15 | 179.5° | 179.7° |
| N1 | C6 | N | H10 | 179.5° | 0.0° |
| N1 | C6 | N | H11 | 0.6° | 180.0° |
| C6 | N | H10 | H11 | 179.9° | 180.0° |
| C8 | C9 | N2 | C10 | 166.1° | 144.9° |
| C8 | C9 | N2 | H5 | 13.9° | 35.1° |
| C8 | C9 | C17 | H16 | 179.2° | 179.9° |
| C9 | N2 | C10 | O1 | 10.9° | 4.6° |
| C9 | N2 | C10 | H5 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 169.3° | 175.4° |
| N2 | C9 | C8 | H6 | 1.1° | 0.0° |
| N2 | C9 | C17 | H16 | 0.9° | 0.0° |
| O1 | C10 | N2 | C11 | 179.8° | 180.0° |
| O1 | C10 | C11 | N3 | 20.3° | 180.0° |
| O1 | C10 | C11 | C15 | 159.8° | 0.0° |
| O1 | C10 | N2 | H5 | 169.1° | 175.4° |
| N2 | C10 | C11 | N3 | 159.9° | 0.0° |
| N2 | C10 | C11 | C15 | 20.0° | 180.0° |
| C10 | C11 | N3 | C15 | 180.0° | 180.0° |
| C10 | C11 | N3 | C12 | 179.6° | 180.0° |
| C10 | C11 | C15 | C14 | 179.2° | 179.9° |
| C11 | C10 | N2 | H5 | 10.7° | 4.6° |
| C10 | C11 | C15 | H9 | 0.8° | 0.0° |
| N3 | C11 | C15 | C14 | 0.8° | 0.0° |
| C11 | N3 | C12 | C13 | 0.4° | 0.0° |
| C11 | N3 | C12 | H7 | 179.6° | 180.0° |
| N3 | C11 | C15 | H9 | 179.2° | 180.0° |
| C15 | C11 | N3 | C12 | 0.3° | 0.0° |
| C11 | C15 | C14 | H9 | 180.0° | 179.9° |
| C11 | C15 | C14 | C13 | 0.5° | 0.1° |
| C11 | C15 | C14 | H8 | 179.4° | 180.0° |
| N3 | C12 | C13 | H7 | 180.0° | 180.0° |
| N3 | C12 | C13 | C14 | 0.6° | 0.0° |
| N3 | C12 | C13 | C16 | 178.2° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | C16 | 177.8° | 180.0° |
| C12 | C13 | C14 | C16 | 177.7° | 179.9° |
| C12 | C13 | C16 | N4 | 89.8° | 34.1° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| C14 | C13 | C16 | N4 | 87.8° | 146.0° |
| C14 | C13 | C12 | H7 | 179.4° | 180.0° |
| C13 | C14 | C15 | H9 | 179.4° | 180.0° |
| C16 | C13 | C12 | H7 | 1.8° | 0.1° |
| C16 | C13 | C14 | H8 | 2.2° | 0.1° |
| H1 | C4 | C5 | H3 | 165.9° | 61.0° |
| H1 | C4 | C5 | H4 | 46.1° | 178.3° |
| H2 | C4 | C5 | H3 | 46.4° | 59.7° |
| H2 | C4 | C5 | H4 | 73.4° | 61.1° |
| H8 | C14 | C15 | H9 | 0.6° | 0.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H15 | C18 | C17 | H16 | 0.5° | 0.1° |
