ULD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C15 | trip | 1.14Å | 1.13Å | |
| C15 | C13 | sing | 1.47Å | 1.43Å | |
| C13 | C12 | sing | 1.54Å | 1.48Å | |
| C13 | C14 | sing | 1.54Å | 1.50Å | |
| C12 | C11 | sing | 1.54Å | 1.54Å | |
| C14 | C11 | sing | 1.54Å | 1.53Å | |
| C11 | O4 | sing | 1.43Å | 1.39Å | |
| O4 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C8 | sing | 1.39Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C5 | sing | 1.54Å | 1.54Å | |
| C5 | F2 | sing | 1.40Å | 1.35Å | |
| C5 | F1 | sing | 1.40Å | 1.34Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C7 | C6 | sing | 1.51Å | 1.47Å | |
| C7 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | S1 | sing | 1.76Å | 1.67Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | O3 | doub | 1.42Å | 1.45Å | |
| S1 | C10 | sing | 1.81Å | 1.68Å | |
| C10 | F3 | sing | 1.40Å | 1.31Å | |
| C10 | F4 | sing | 1.40Å | 1.33Å | |
| C10 | F5 | sing | 1.40Å | 1.33Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C15 | C13 | 175.1° | 180.0° |
| C15 | C13 | C12 | 129.7° | 113.6° |
| C15 | C13 | C14 | 128.1° | 113.6° |
| C15 | C13 | H1 | 91.6° | 112.8° |
| C12 | C13 | C14 | 101.9° | 87.1° |
| C13 | C12 | C11 | 79.5° | 87.1° |
| C12 | C13 | H1 | 91.6° | 113.6° |
| C13 | C12 | H2 | 116.3° | 113.6° |
| C13 | C12 | H3 | 116.4° | 113.6° |
| C13 | C14 | C11 | 79.1° | 87.1° |
| C14 | C13 | H1 | 91.6° | 113.7° |
| C13 | C14 | H4 | 116.4° | 113.6° |
| C13 | C14 | H5 | 116.4° | 113.6° |
| C12 | C11 | C14 | 97.3° | 87.1° |
| C12 | C11 | O4 | 106.8° | 113.6° |
| C11 | C12 | H2 | 116.4° | 113.6° |
| C11 | C12 | H3 | 116.4° | 113.6° |
| C12 | C11 | H6 | 113.5° | 113.6° |
| C14 | C11 | O4 | 107.3° | 113.6° |
| C11 | C14 | H4 | 116.5° | 113.6° |
| C11 | C14 | H5 | 116.4° | 113.6° |
| C14 | C11 | H6 | 113.7° | 113.6° |
| C11 | O4 | C2 | 118.8° | 117.0° |
| O4 | C11 | H6 | 116.4° | 112.9° |
| O4 | C2 | C3 | 123.9° | 120.0° |
| O4 | C2 | C8 | 116.3° | 119.9° |
| C3 | C2 | C8 | 119.8° | 120.1° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C2 | C3 | H7 | 119.6° | 120.0° |
| C2 | C8 | C9 | 125.5° | 130.4° |
| C2 | C8 | C7 | 119.8° | 119.8° |
| C3 | C4 | C1 | 120.6° | 120.0° |
| C4 | C3 | H7 | 119.6° | 120.1° |
| C3 | C4 | H8 | 119.7° | 119.9° |
| C4 | C1 | C7 | 115.6° | 120.3° |
| C4 | C1 | S1 | 119.2° | 119.8° |
| C1 | C4 | H8 | 119.7° | 120.0° |
| C9 | C8 | C7 | 114.7° | 109.8° |
| C8 | C9 | C5 | 100.5° | 105.2° |
| C8 | C9 | H9 | 111.7° | 110.4° |
| C8 | C9 | H10 | 111.6° | 110.3° |
| C8 | C7 | C6 | 106.5° | 109.7° |
| C8 | C7 | C1 | 123.3° | 119.9° |
| C9 | C5 | F2 | 113.0° | 110.9° |
| C9 | C5 | F1 | 112.8° | 110.8° |
| C9 | C5 | C6 | 104.7° | 102.4° |
| C5 | C9 | H9 | 111.7° | 110.3° |
| C5 | C9 | H10 | 111.6° | 110.3° |
| F2 | C5 | F1 | 104.3° | 110.7° |
| F2 | C5 | C6 | 115.3° | 110.8° |
| F1 | C5 | C6 | 106.8° | 111.0° |
| C5 | C6 | C7 | 106.4° | 105.2° |
| C5 | C6 | O1 | 106.3° | 110.3° |
| C5 | C6 | H11 | 111.1° | 110.3° |
| C6 | C7 | C1 | 130.2° | 130.3° |
| C7 | C6 | O1 | 107.1° | 110.3° |
| C7 | C6 | H11 | 112.1° | 110.3° |
| C7 | C1 | S1 | 125.3° | 119.9° |
| O1 | C6 | H11 | 113.4° | 110.3° |
| C6 | O1 | H12 | 109.5° | 114.0° |
| C1 | S1 | O2 | 113.6° | 104.2° |
| C1 | S1 | O3 | 104.6° | 104.3° |
| C1 | S1 | C10 | 107.0° | 104.5° |
| O2 | S1 | O3 | 112.9° | 121.0° |
| O2 | S1 | C10 | 105.7° | 110.5° |
| O3 | S1 | C10 | 113.1° | 110.6° |
| S1 | C10 | F3 | 105.4° | 109.5° |
| S1 | C10 | F4 | 112.9° | 109.5° |
| S1 | C10 | F5 | 110.4° | 109.4° |
| F3 | C10 | F4 | 108.3° | 109.5° |
| F3 | C10 | F5 | 110.0° | 109.5° |
| F4 | C10 | F5 | 109.6° | 109.5° |
| H2 | C12 | H3 | 109.5° | 112.9° |
| H4 | C14 | H5 | 109.5° | 113.0° |
| H9 | C9 | H10 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C15 | C13 | C12 | 61.5° | 89.9° |
| N1 | C15 | C13 | C14 | 125.2° | 7.7° |
| N1 | C15 | C13 | H1 | 31.9° | 139.0° |
| C15 | C13 | C12 | C14 | 174.6° | 114.6° |
| C15 | C13 | C12 | H1 | 93.4° | 130.7° |
| C15 | C13 | C14 | H1 | 93.3° | 130.9° |
| C15 | C13 | C12 | C11 | 173.8° | 140.0° |
| C15 | C13 | C14 | C11 | 173.6° | 140.0° |
| C15 | C13 | C12 | H2 | 71.9° | 25.5° |
| C15 | C13 | C12 | H3 | 59.5° | 105.4° |
| C15 | C13 | C14 | H4 | 59.4° | 105.5° |
| C15 | C13 | C14 | H5 | 72.1° | 25.5° |
| C12 | C13 | C14 | H1 | 92.0° | 114.6° |
| C13 | C12 | C11 | H2 | 114.3° | 114.6° |
| C13 | C12 | C11 | H3 | 114.3° | 114.6° |
| C12 | C13 | C14 | C11 | 11.6° | 25.4° |
| C13 | C12 | C11 | O4 | 121.7° | 140.0° |
| C13 | C12 | H2 | H3 | 134.5° | 131.3° |
| C12 | C13 | C14 | H4 | 125.9° | 140.0° |
| C12 | C13 | C14 | H5 | 102.6° | 89.1° |
| C13 | C12 | C11 | H6 | 108.7° | 89.1° |
| C13 | C14 | C11 | H4 | 114.2° | 114.5° |
| C13 | C14 | C11 | H5 | 114.2° | 114.5° |
| C13 | C14 | C11 | O4 | 121.1° | 140.0° |
| C14 | C13 | C12 | H2 | 102.7° | 89.1° |
| C14 | C13 | C12 | H3 | 125.9° | 140.0° |
| C13 | C14 | H4 | H5 | 134.6° | 131.3° |
| C13 | C14 | C11 | H6 | 108.7° | 89.1° |
| C12 | C11 | C14 | O4 | 110.1° | 114.6° |
| C12 | C11 | C14 | H6 | 119.7° | 114.5° |
| C12 | C11 | O4 | H6 | 128.0° | 131.3° |
| C12 | C11 | O4 | C2 | 173.9° | 156.7° |
| C11 | C12 | C13 | H1 | 80.4° | 89.3° |
| C11 | C12 | H2 | H3 | 134.5° | 131.2° |
| C12 | C11 | C14 | H4 | 125.2° | 139.9° |
| C12 | C11 | C14 | H5 | 103.2° | 89.1° |
| C14 | C11 | O4 | H6 | 128.6° | 131.2° |
| C14 | C11 | O4 | C2 | 82.7° | 105.8° |
| C11 | C14 | C13 | H1 | 80.3° | 89.2° |
| C14 | C11 | C12 | H2 | 103.2° | 89.1° |
| C14 | C11 | C12 | H3 | 125.5° | 140.0° |
| C11 | C14 | H4 | H5 | 134.7° | 131.3° |
| C11 | O4 | C2 | C3 | 2.2° | 5.9° |
| C11 | O4 | C2 | C8 | 175.1° | 174.4° |
| O4 | C11 | C12 | H2 | 7.4° | 25.4° |
| O4 | C11 | C12 | H3 | 124.0° | 105.4° |
| O4 | C11 | C14 | H4 | 124.6° | 105.5° |
| O4 | C11 | C14 | H5 | 6.9° | 25.5° |
| O4 | C2 | C3 | C8 | 177.2° | 179.7° |
| O4 | C2 | C3 | C4 | 178.4° | 180.0° |
| O4 | C2 | C8 | C9 | 3.6° | 0.0° |
| O4 | C2 | C8 | C7 | 178.5° | 180.0° |
| C2 | O4 | C11 | H6 | 45.9° | 25.4° |
| O4 | C2 | C3 | H7 | 1.6° | 0.1° |
| C2 | C3 | C4 | H7 | 180.0° | 179.9° |
| C2 | C3 | C4 | C1 | 1.8° | 0.0° |
| C3 | C2 | C8 | C9 | 179.0° | 179.7° |
| C3 | C2 | C8 | C7 | 1.1° | 0.2° |
| C2 | C3 | C4 | H8 | 178.2° | 180.0° |
| C8 | C2 | C3 | C4 | 1.2° | 0.3° |
| C2 | C8 | C9 | C7 | 177.9° | 180.0° |
| C2 | C8 | C9 | C5 | 162.7° | 162.8° |
| C2 | C8 | C7 | C6 | 179.2° | 180.0° |
| C2 | C8 | C7 | C1 | 1.7° | 0.0° |
| C8 | C2 | C3 | H7 | 178.8° | 179.8° |
| C2 | C8 | C9 | H9 | 44.2° | 43.9° |
| C2 | C8 | C9 | H10 | 78.8° | 78.3° |
| C3 | C4 | C1 | H8 | 180.0° | 180.0° |
| C3 | C4 | C1 | C7 | 2.2° | 0.2° |
| C3 | C4 | C1 | S1 | 178.2° | 180.0° |
| C4 | C1 | C7 | C8 | 2.2° | 0.3° |
| C4 | C1 | C7 | C6 | 178.9° | 179.8° |
| C4 | C1 | C7 | S1 | 179.7° | 179.7° |
| C4 | C1 | S1 | O2 | 28.7° | 168.7° |
| C4 | C1 | S1 | O3 | 152.2° | 40.9° |
| C4 | C1 | S1 | C10 | 87.5° | 75.3° |
| C1 | C4 | C3 | H7 | 178.2° | 180.0° |
| C8 | C9 | C5 | H9 | 118.5° | 119.0° |
| C8 | C9 | C5 | H10 | 118.5° | 118.9° |
| C8 | C9 | C5 | F2 | 150.5° | 144.5° |
| C8 | C9 | C5 | F1 | 91.5° | 92.1° |
| C8 | C9 | C5 | C6 | 24.3° | 26.3° |
| C9 | C8 | C7 | C6 | 1.1° | 0.0° |
| C9 | C8 | C7 | C1 | 179.8° | 180.0° |
| C8 | C9 | H9 | H10 | 124.2° | 122.1° |
| C7 | C8 | C9 | C5 | 15.3° | 17.1° |
| C8 | C7 | C6 | C5 | 17.4° | 17.2° |
| C8 | C7 | C6 | C1 | 179.0° | 179.9° |
| C8 | C7 | C6 | O1 | 96.0° | 101.7° |
| C8 | C7 | C1 | S1 | 178.2° | 180.0° |
| C7 | C8 | C9 | H9 | 133.8° | 136.1° |
| C7 | C8 | C9 | H10 | 103.2° | 101.7° |
| C8 | C7 | C6 | H11 | 139.0° | 136.1° |
| C9 | C5 | F2 | F1 | 122.8° | 123.4° |
| C9 | C5 | F2 | C6 | 120.4° | 113.0° |
| C9 | C5 | F1 | C6 | 114.5° | 113.0° |
| C9 | C5 | C6 | C7 | 26.7° | 26.3° |
| C9 | C5 | C6 | O1 | 87.2° | 92.6° |
| C5 | C9 | H9 | H10 | 124.2° | 122.1° |
| C9 | C5 | C6 | H11 | 149.0° | 145.3° |
| F2 | C5 | F1 | C6 | 122.5° | 123.5° |
| F2 | C5 | C6 | C7 | 151.5° | 144.6° |
| F2 | C5 | C6 | O1 | 37.6° | 25.6° |
| F2 | C5 | C9 | H9 | 90.9° | 96.5° |
| F2 | C5 | C9 | H10 | 32.0° | 25.6° |
| F2 | C5 | C6 | H11 | 86.1° | 96.5° |
| F1 | C5 | C6 | C7 | 93.1° | 91.9° |
| F1 | C5 | C6 | O1 | 152.9° | 149.1° |
| F1 | C5 | C9 | H9 | 27.1° | 26.9° |
| F1 | C5 | C9 | H10 | 150.0° | 149.0° |
| F1 | C5 | C6 | H11 | 29.2° | 27.0° |
| C5 | C6 | C7 | O1 | 113.4° | 118.9° |
| C5 | C6 | C7 | H11 | 121.7° | 118.9° |
| C5 | C6 | C7 | C1 | 163.6° | 162.9° |
| C5 | C6 | O1 | H11 | 122.3° | 122.1° |
| C6 | C5 | C9 | H9 | 142.8° | 145.3° |
| C6 | C5 | C9 | H10 | 94.2° | 92.6° |
| C5 | C6 | O1 | H12 | 176.5° | 61.4° |
| C7 | C6 | O1 | H11 | 124.2° | 122.1° |
| C6 | C7 | C1 | S1 | 0.7° | 0.1° |
| C7 | C6 | O1 | H12 | 70.0° | 177.2° |
| C1 | C7 | C6 | O1 | 83.0° | 78.2° |
| C7 | C1 | S1 | O2 | 151.6° | 11.6° |
| C7 | C1 | S1 | O3 | 28.1° | 139.4° |
| C7 | C1 | S1 | C10 | 92.2° | 104.5° |
| C7 | C1 | C4 | H8 | 177.8° | 179.7° |
| C1 | C7 | C6 | H11 | 42.0° | 43.9° |
| C1 | S1 | O2 | O3 | 118.8° | 116.7° |
| C1 | S1 | O2 | C10 | 117.0° | 111.7° |
| C1 | S1 | O3 | C10 | 116.1° | 111.8° |
| C1 | S1 | C10 | F3 | 54.1° | 54.6° |
| C1 | S1 | C10 | F4 | 172.1° | 174.6° |
| C1 | S1 | C10 | F5 | 64.7° | 65.4° |
| S1 | C1 | C4 | H8 | 1.9° | 0.0° |
| O2 | S1 | O3 | C10 | 120.0° | 131.6° |
| O2 | S1 | C10 | F3 | 175.4° | 57.0° |
| O2 | S1 | C10 | F4 | 66.6° | 63.1° |
| O2 | S1 | C10 | F5 | 56.6° | 177.0° |
| O3 | S1 | C10 | F3 | 60.6° | 166.2° |
| O3 | S1 | C10 | F4 | 57.5° | 73.7° |
| O3 | S1 | C10 | F5 | 179.4° | 46.3° |
| S1 | C10 | F3 | F4 | 121.1° | 120.0° |
| S1 | C10 | F3 | F5 | 119.1° | 120.0° |
| S1 | C10 | F4 | F5 | 123.6° | 119.9° |
| F3 | C10 | F4 | F5 | 120.1° | 120.0° |
| H1 | C13 | C12 | H2 | 165.3° | 156.2° |
| H1 | C13 | C12 | H3 | 34.0° | 25.3° |
| H1 | C13 | C14 | H4 | 33.9° | 25.4° |
| H1 | C13 | C14 | H5 | 165.4° | 156.3° |
| H2 | C12 | C11 | H6 | 137.0° | 156.4° |
| H3 | C12 | C11 | H6 | 5.6° | 25.5° |
| H4 | C14 | C11 | H6 | 5.5° | 25.4° |
| H5 | C14 | C11 | H6 | 137.0° | 156.4° |
| H7 | C3 | C4 | H8 | 1.8° | 0.1° |
| H11 | C6 | O1 | H12 | 54.2° | 60.7° |
