GPT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | F21 | sing | 1.40Å | 1.38Å | |
| C2 | C3 | sing | 1.53Å | 1.59Å | |
| C3 | C4 | sing | 1.55Å | 1.55Å | |
| C3 | C19 | sing | 1.51Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.58Å | |
| C4 | C7 | sing | 1.54Å | 1.59Å | |
| C4 | O5 | sing | 1.43Å | 1.42Å | |
| C19 | O20 | doub | 1.21Å | 1.23Å | |
| C19 | N18 | sing | 1.34Å | 1.32Å | |
| N18 | C7 | sing | 1.47Å | 1.45Å | |
| C7 | C16 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.61Å | |
| C16 | O17 | doub | 1.21Å | 1.21Å | |
| C8 | O15 | sing | 1.43Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.60Å | |
| C9 | C14 | sing | 1.53Å | 1.62Å | |
| C9 | C10 | sing | 1.50Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| C12 | C11 | sing | 1.50Å | 1.52Å | |
| C11 | C10 | doub | 1.29Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | F21 | 109.4° | 109.5° |
| C1 | C2 | C3 | 116.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C1 | C2 | H2 | 107.3° | 109.5° |
| C1 | C2 | H2A | 105.8° | 109.5° |
| F21 | C1 | H1 | 109.5° | 109.5° |
| F21 | C1 | H1A | 109.5° | 109.5° |
| C2 | C3 | C4 | 118.1° | 110.5° |
| C2 | C3 | C19 | 115.1° | 110.5° |
| C3 | C2 | H2 | 107.3° | 109.4° |
| C3 | C2 | H2A | 105.8° | 109.5° |
| C2 | C3 | H3 | 96.6° | 110.5° |
| C4 | C3 | C19 | 100.3° | 104.2° |
| C3 | C4 | C6 | 109.1° | 110.9° |
| C3 | C4 | C7 | 106.7° | 101.7° |
| C3 | C4 | O5 | 112.2° | 111.0° |
| C4 | C3 | H3 | 112.3° | 110.5° |
| C3 | C19 | O20 | 124.2° | 125.0° |
| C3 | C19 | N18 | 110.3° | 110.1° |
| C19 | C3 | H3 | 115.5° | 110.6° |
| C6 | C4 | C7 | 115.1° | 111.0° |
| C6 | C4 | O5 | 104.3° | 110.8° |
| C4 | C6 | H6 | 109.5° | 109.5° |
| C4 | C6 | H6A | 109.5° | 109.4° |
| C4 | C6 | H6B | 109.5° | 109.5° |
| C7 | C4 | O5 | 109.5° | 111.0° |
| C4 | C7 | N18 | 98.3° | 105.5° |
| C4 | C7 | C16 | 108.9° | 110.2° |
| C4 | C7 | C8 | 119.4° | 110.2° |
| C4 | O5 | HO5 | 109.5° | 114.0° |
| O20 | C19 | N18 | 125.5° | 124.9° |
| C19 | N18 | C7 | 117.3° | 111.3° |
| C19 | N18 | HN18 | 121.4° | 124.4° |
| N18 | C7 | C16 | 108.5° | 110.3° |
| N18 | C7 | C8 | 108.4° | 110.3° |
| C7 | N18 | HN18 | 121.4° | 124.3° |
| C16 | C7 | C8 | 112.0° | 110.2° |
| C7 | C16 | O17 | 121.6° | 120.0° |
| C7 | C16 | H16 | 119.2° | 119.9° |
| C7 | C8 | O15 | 107.5° | 109.4° |
| C7 | C8 | C9 | 118.1° | 109.5° |
| C7 | C8 | H8 | 103.6° | 109.5° |
| O17 | C16 | H16 | 119.2° | 120.0° |
| O15 | C8 | C9 | 105.0° | 109.5° |
| O15 | C8 | H8 | 117.0° | 109.5° |
| C8 | O15 | HO15 | 109.5° | 114.0° |
| C8 | C9 | C14 | 114.0° | 109.4° |
| C8 | C9 | C10 | 110.1° | 109.4° |
| C9 | C8 | H8 | 106.2° | 109.5° |
| C8 | C9 | H9 | 105.6° | 109.3° |
| C14 | C9 | C10 | 108.7° | 110.1° |
| C9 | C14 | C13 | 113.5° | 108.5° |
| C14 | C9 | H9 | 107.1° | 109.4° |
| C9 | C14 | H14 | 108.1° | 109.6° |
| C9 | C14 | H14A | 107.2° | 109.6° |
| C9 | C10 | C11 | 127.3° | 124.0° |
| C10 | C9 | H9 | 111.3° | 109.3° |
| C9 | C10 | H10 | 116.4° | 118.0° |
| C14 | C13 | C12 | 108.7° | 108.4° |
| C13 | C14 | H14 | 108.1° | 109.6° |
| C13 | C14 | H14A | 107.2° | 109.7° |
| C14 | C13 | H13 | 109.7° | 109.6° |
| C14 | C13 | H13A | 109.9° | 109.7° |
| C13 | C12 | C11 | 110.4° | 110.2° |
| C12 | C13 | H13 | 109.7° | 109.6° |
| C12 | C13 | H13A | 109.9° | 109.7° |
| C13 | C12 | H12 | 109.2° | 109.3° |
| C13 | C12 | H12A | 108.9° | 109.3° |
| C12 | C11 | C10 | 121.6° | 124.1° |
| C11 | C12 | H12 | 109.2° | 109.4° |
| C11 | C12 | H12A | 109.0° | 109.4° |
| C12 | C11 | H11 | 119.2° | 117.9° |
| C10 | C11 | H11 | 119.2° | 118.0° |
| C11 | C10 | H10 | 116.4° | 118.0° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H2 | C2 | H2A | 114.8° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.4° |
| H6 | C6 | H6B | 109.4° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H14 | C14 | H14A | 112.7° | 109.8° |
| H13 | C13 | H13A | 108.9° | 109.8° |
| H12 | C12 | H12A | 110.2° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | F21 | H1 | 120.0° | 120.0° |
| C2 | C1 | F21 | H1A | 120.1° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 117.0° | 120.0° |
| C1 | C2 | C3 | C4 | 68.9° | 175.0° |
| C1 | C2 | C3 | C19 | 49.4° | 70.2° |
| C2 | C1 | H1 | H1A | 120.1° | 120.0° |
| C1 | C2 | H2 | H2A | 117.3° | 120.0° |
| C1 | C2 | C3 | H3 | 171.5° | 52.5° |
| F21 | C1 | C2 | C3 | 179.2° | 180.0° |
| F21 | C1 | H1 | H1A | 120.0° | 120.0° |
| F21 | C1 | C2 | H2 | 60.8° | 60.0° |
| F21 | C1 | C2 | H2A | 62.2° | 60.0° |
| C2 | C3 | C4 | C19 | 125.8° | 118.7° |
| C2 | C3 | C4 | H3 | 111.0° | 122.5° |
| C2 | C3 | C19 | H3 | 111.3° | 122.6° |
| C2 | C3 | C4 | C6 | 83.7° | 98.4° |
| C2 | C3 | C4 | C7 | 151.3° | 143.5° |
| C2 | C3 | C4 | O5 | 31.4° | 25.3° |
| C2 | C3 | C19 | O20 | 33.8° | 45.1° |
| C2 | C3 | C19 | N18 | 144.9° | 134.9° |
| C3 | C2 | C1 | H1 | 60.9° | 60.0° |
| C3 | C2 | C1 | H1A | 59.1° | 60.0° |
| C3 | C2 | H2 | H2A | 117.3° | 120.0° |
| C4 | C3 | C19 | H3 | 120.9° | 118.7° |
| C3 | C4 | C6 | C7 | 119.9° | 112.3° |
| C3 | C4 | C6 | O5 | 120.1° | 123.8° |
| C3 | C4 | C7 | O5 | 121.7° | 118.2° |
| C4 | C3 | C19 | O20 | 161.6° | 163.7° |
| C4 | C3 | C19 | N18 | 17.1° | 16.3° |
| C3 | C4 | C7 | N18 | 24.7° | 25.5° |
| C3 | C4 | C7 | C16 | 137.5° | 144.5° |
| C3 | C4 | C7 | C8 | 92.1° | 93.6° |
| C4 | C3 | C2 | H2 | 51.2° | 65.0° |
| C4 | C3 | C2 | H2A | 174.2° | 55.0° |
| C3 | C4 | C6 | H6 | 12.1° | 58.6° |
| C3 | C4 | C6 | H6A | 132.1° | 178.5° |
| C3 | C4 | C6 | H6B | 107.9° | 61.5° |
| C3 | C4 | O5 | HO5 | 156.9° | 61.4° |
| C19 | C3 | C4 | C6 | 150.5° | 142.9° |
| C19 | C3 | C4 | C7 | 25.5° | 24.8° |
| C19 | C3 | C4 | O5 | 94.4° | 93.4° |
| C3 | C19 | O20 | N18 | 178.5° | 180.0° |
| C3 | C19 | N18 | C7 | 1.0° | 0.4° |
| C19 | C3 | C2 | H2 | 169.4° | 49.8° |
| C19 | C3 | C2 | H2A | 67.6° | 169.8° |
| C3 | C19 | N18 | HN18 | 179.0° | 179.6° |
| C6 | C4 | C7 | O5 | 117.1° | 123.8° |
| C6 | C4 | C7 | N18 | 145.9° | 143.5° |
| C6 | C4 | C7 | C16 | 101.2° | 97.4° |
| C6 | C4 | C7 | C8 | 29.1° | 24.5° |
| C6 | C4 | C3 | H3 | 27.3° | 24.1° |
| C4 | C6 | H6 | H6A | 120.0° | 120.0° |
| C4 | C6 | H6 | H6B | 120.0° | 120.1° |
| C4 | C6 | H6A | H6B | 120.0° | 120.0° |
| C6 | C4 | O5 | HO5 | 38.9° | 62.3° |
| C4 | C7 | N18 | C19 | 15.0° | 17.1° |
| C4 | C7 | N18 | C16 | 113.2° | 119.0° |
| C4 | C7 | N18 | C8 | 124.9° | 119.0° |
| C4 | C7 | C16 | C8 | 134.3° | 121.9° |
| C4 | C7 | C16 | O17 | 114.4° | 120.0° |
| C4 | C7 | C8 | O15 | 40.2° | 55.8° |
| C4 | C7 | C8 | C9 | 158.5° | 175.8° |
| C7 | C4 | C3 | H3 | 97.6° | 94.0° |
| C7 | C4 | C6 | H6 | 107.8° | 53.8° |
| C7 | C4 | C6 | H6A | 12.2° | 66.2° |
| C7 | C4 | C6 | H6B | 132.2° | 173.8° |
| C4 | C7 | N18 | HN18 | 165.0° | 163.0° |
| C4 | C7 | C16 | H16 | 65.6° | 60.0° |
| C4 | C7 | C8 | H8 | 84.4° | 64.2° |
| C7 | C4 | O5 | HO5 | 84.9° | 173.8° |
| O5 | C4 | C7 | N18 | 97.0° | 92.7° |
| O5 | C4 | C7 | C16 | 15.9° | 26.3° |
| O5 | C4 | C7 | C8 | 146.3° | 148.2° |
| O5 | C4 | C3 | H3 | 142.4° | 147.8° |
| O5 | C4 | C6 | H6 | 132.2° | 177.6° |
| O5 | C4 | C6 | H6A | 107.8° | 57.7° |
| O5 | C4 | C6 | H6B | 12.2° | 62.3° |
| O20 | C19 | N18 | C7 | 177.6° | 179.6° |
| O20 | C19 | C3 | H3 | 77.5° | 77.6° |
| O20 | C19 | N18 | HN18 | 2.4° | 0.4° |
| C19 | N18 | C7 | HN18 | 180.0° | 180.0° |
| C19 | N18 | C7 | C16 | 128.2° | 136.1° |
| C19 | N18 | C7 | C8 | 109.9° | 102.0° |
| N18 | C19 | C3 | H3 | 103.8° | 102.5° |
| N18 | C7 | C16 | C8 | 119.7° | 122.0° |
| N18 | C7 | C16 | O17 | 8.4° | 123.9° |
| N18 | C7 | C8 | O15 | 71.2° | 60.3° |
| N18 | C7 | C8 | C9 | 47.2° | 59.7° |
| N18 | C7 | C16 | H16 | 171.7° | 56.0° |
| N18 | C7 | C8 | H8 | 164.3° | 179.7° |
| C7 | C16 | O17 | H16 | 180.0° | 180.0° |
| C16 | C7 | C8 | O15 | 169.1° | 177.8° |
| C16 | C7 | C8 | C9 | 72.5° | 62.3° |
| C16 | C7 | N18 | HN18 | 51.8° | 44.0° |
| C16 | C7 | C8 | H8 | 44.6° | 57.7° |
| C8 | C7 | C16 | O17 | 111.3° | 2.0° |
| C7 | C8 | O15 | C9 | 126.5° | 120.0° |
| C7 | C8 | O15 | H8 | 116.0° | 120.0° |
| C7 | C8 | C9 | H8 | 115.7° | 120.1° |
| C7 | C8 | C9 | C14 | 58.8° | 166.2° |
| C7 | C8 | C9 | C10 | 178.7° | 73.1° |
| C8 | C7 | N18 | HN18 | 70.1° | 78.0° |
| C8 | C7 | C16 | H16 | 68.7° | 178.0° |
| C7 | C8 | O15 | HO15 | 49.1° | 60.0° |
| C7 | C8 | C9 | H9 | 58.5° | 46.5° |
| O15 | C8 | C9 | H8 | 124.6° | 120.0° |
| O15 | C8 | C9 | C14 | 178.5° | 73.8° |
| O15 | C8 | C9 | C10 | 59.0° | 46.8° |
| O15 | C8 | C9 | H9 | 61.2° | 166.4° |
| C8 | C9 | C14 | C10 | 123.2° | 120.2° |
| C8 | C9 | C14 | H9 | 116.5° | 119.7° |
| C8 | C9 | C10 | H9 | 116.8° | 119.6° |
| C8 | C9 | C14 | C13 | 157.1° | 169.7° |
| C8 | C9 | C10 | C11 | 127.4° | 137.4° |
| C9 | C8 | O15 | HO15 | 77.5° | 60.0° |
| C8 | C9 | C14 | H14 | 82.9° | 70.6° |
| C8 | C9 | C14 | H14A | 38.9° | 49.9° |
| C8 | C9 | C10 | H10 | 52.6° | 42.6° |
| C14 | C9 | C10 | H9 | 117.7° | 120.2° |
| C9 | C14 | C13 | H14 | 120.0° | 119.7° |
| C9 | C14 | C13 | H14A | 118.2° | 119.7° |
| C9 | C14 | C13 | C12 | 61.4° | 67.4° |
| C14 | C9 | C10 | C11 | 1.9° | 17.2° |
| C14 | C9 | C8 | H8 | 56.9° | 46.2° |
| C9 | C14 | H14 | H14A | 118.3° | 120.5° |
| C9 | C14 | C13 | H13 | 58.6° | 52.2° |
| C9 | C14 | C13 | H13A | 178.3° | 172.9° |
| C14 | C9 | C10 | H10 | 178.1° | 162.9° |
| C10 | C9 | C14 | C13 | 33.9° | 49.5° |
| C9 | C10 | C11 | C12 | 2.0° | 0.5° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 65.6° | 166.8° |
| C10 | C9 | C14 | H14 | 153.9° | 169.2° |
| C10 | C9 | C14 | H14A | 84.3° | 70.3° |
| C9 | C10 | C11 | H11 | 178.1° | 179.5° |
| C14 | C13 | C12 | H13 | 120.0° | 119.7° |
| C14 | C13 | C12 | H13A | 120.3° | 119.7° |
| C14 | C13 | C12 | C11 | 55.1° | 49.4° |
| C13 | C14 | C9 | H9 | 86.4° | 70.6° |
| C13 | C14 | H14 | H14A | 118.3° | 120.6° |
| C14 | C13 | H13 | H13A | 120.3° | 120.6° |
| C14 | C13 | C12 | H12 | 175.1° | 169.6° |
| C14 | C13 | C12 | H12A | 64.5° | 70.8° |
| C13 | C12 | C11 | H12 | 120.0° | 120.2° |
| C13 | C12 | C11 | H12A | 119.6° | 120.2° |
| C13 | C12 | C11 | C10 | 25.3° | 17.2° |
| C12 | C13 | C14 | H14 | 178.6° | 172.9° |
| C12 | C13 | C14 | H14A | 56.8° | 52.3° |
| C12 | C13 | H13 | H13A | 120.3° | 120.5° |
| C13 | C12 | H12 | H12A | 119.6° | 119.6° |
| C13 | C12 | C11 | H11 | 154.7° | 162.9° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 64.9° | 70.2° |
| C11 | C12 | C13 | H13A | 175.4° | 169.1° |
| C11 | C12 | H12 | H12A | 119.6° | 119.7° |
| C12 | C11 | C10 | H10 | 178.1° | 179.5° |
| C11 | C10 | C9 | H9 | 115.8° | 103.0° |
| C10 | C11 | C12 | H12 | 145.3° | 137.3° |
| C10 | C11 | C12 | H12A | 94.3° | 103.0° |
| H1 | C1 | C2 | H2 | 59.2° | 60.0° |
| H1 | C1 | C2 | H2A | 177.8° | 180.0° |
| H1A | C1 | C2 | H2 | 179.1° | 180.0° |
| H1A | C1 | C2 | H2A | 57.9° | 60.0° |
| H2 | C2 | C3 | H3 | 68.4° | 172.5° |
| H2A | C2 | C3 | H3 | 54.6° | 67.6° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| H8 | C8 | O15 | HO15 | 165.1° | 180.0° |
| H8 | C8 | C9 | H9 | 174.2° | 73.6° |
| H9 | C9 | C14 | H14 | 33.6° | 49.1° |
| H9 | C9 | C14 | H14A | 155.4° | 169.6° |
| H9 | C9 | C10 | H10 | 64.2° | 77.0° |
| H14 | C14 | C13 | H13 | 61.4° | 67.5° |
| H14 | C14 | C13 | H13A | 58.3° | 53.2° |
| H14A | C14 | C13 | H13 | 176.8° | 171.9° |
| H14A | C14 | C13 | H13A | 63.5° | 67.4° |
| H13 | C13 | C12 | H12 | 55.1° | 50.0° |
| H13 | C13 | C12 | H12A | 175.5° | 169.5° |
| H13A | C13 | C12 | H12 | 64.6° | 70.7° |
| H13A | C13 | C12 | H12A | 55.8° | 48.9° |
| H12 | C12 | C11 | H11 | 34.7° | 42.7° |
| H12A | C12 | C11 | H11 | 85.7° | 76.9° |
| H11 | C11 | C10 | H10 | 1.9° | 0.5° |
