XYK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C19 | sing | 1.40Å | 1.35Å | |
| N3 | C10 | doub | 1.28Å | 1.28Å | Aromatic |
| N3 | C12 | sing | 1.35Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | N1 | sing | 1.47Å | 1.44Å | |
| C16 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.40Å | Aromatic |
| C19 | F2 | sing | 1.40Å | 1.35Å | |
| C19 | F1 | sing | 1.40Å | 1.36Å | |
| C19 | C15 | sing | 1.51Å | 1.49Å | |
| C10 | S1 | sing | 1.71Å | 1.76Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | N1 | sing | 1.39Å | 1.40Å | |
| N2 | C4 | doub | 1.29Å | 1.30Å | |
| N1 | C1 | sing | 1.34Å | 1.39Å | |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C17 | C4 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.48Å | 1.44Å | |
| C1 | C2 | sing | 1.48Å | 1.43Å | |
| C11 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C11 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | O2 | doub | 1.21Å | 1.26Å | |
| C18 | O3 | sing | 1.34Å | 1.31Å | |
| C3 | C2 | sing | 1.47Å | 1.45Å | Aromatic |
| C3 | C7 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | C5 | doub | 1.36Å | 1.43Å | Aromatic |
| C7 | S6 | sing | 1.75Å | 1.72Å | Aromatic |
| C5 | S6 | sing | 1.70Å | 1.65Å | Aromatic |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C19 | F2 | 107.5° | 109.4° |
| F3 | C19 | F1 | 101.1° | 109.4° |
| F3 | C19 | C15 | 114.4° | 109.5° |
| C10 | N3 | C12 | 110.5° | 117.8° |
| N3 | C10 | C9 | 124.5° | 124.2° |
| N3 | C10 | S1 | 115.3° | 111.6° |
| N3 | C12 | C16 | 125.3° | 129.7° |
| N3 | C12 | C11 | 115.4° | 111.8° |
| C10 | C9 | N1 | 107.5° | 109.5° |
| C9 | C10 | S1 | 120.2° | 124.2° |
| C10 | C9 | H92 | 110.0° | 109.5° |
| C10 | C9 | H91 | 110.0° | 109.5° |
| C9 | N1 | N2 | 115.8° | 118.7° |
| C9 | N1 | C1 | 120.7° | 118.8° |
| N1 | C9 | H92 | 110.0° | 109.5° |
| N1 | C9 | H91 | 109.9° | 109.4° |
| C12 | C16 | C15 | 119.8° | 120.5° |
| C16 | C12 | C11 | 118.8° | 118.5° |
| C12 | C16 | H16 | 120.1° | 119.7° |
| C16 | C15 | C19 | 118.0° | 119.6° |
| C16 | C15 | C14 | 120.3° | 120.8° |
| C15 | C16 | H16 | 120.1° | 119.8° |
| F2 | C19 | F1 | 111.8° | 109.5° |
| F2 | C19 | C15 | 111.0° | 109.5° |
| F1 | C19 | C15 | 110.6° | 109.5° |
| C19 | C15 | C14 | 121.5° | 119.6° |
| C10 | S1 | C11 | 90.0° | 90.8° |
| C12 | C11 | S1 | 108.1° | 108.0° |
| C12 | C11 | C13 | 121.6° | 120.2° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| N1 | N2 | C4 | 119.4° | 123.3° |
| N2 | N1 | C1 | 123.4° | 122.5° |
| N2 | C4 | C17 | 115.7° | 119.8° |
| N2 | C4 | C3 | 122.2° | 120.3° |
| N1 | C1 | O1 | 116.5° | 120.4° |
| N1 | C1 | C2 | 117.5° | 119.2° |
| O1 | C1 | C2 | 125.8° | 120.4° |
| C4 | C17 | C18 | 115.1° | 109.5° |
| C17 | C4 | C3 | 122.1° | 119.8° |
| C4 | C17 | H172 | 108.0° | 109.4° |
| C4 | C17 | H171 | 108.0° | 109.4° |
| C17 | C18 | O2 | 116.2° | 120.0° |
| C17 | C18 | O3 | 117.1° | 120.0° |
| C18 | C17 | H172 | 108.1° | 109.5° |
| C18 | C17 | H171 | 108.0° | 109.5° |
| C4 | C3 | C2 | 118.9° | 117.6° |
| C4 | C3 | C7 | 129.7° | 130.3° |
| C1 | C2 | C3 | 118.0° | 117.1° |
| C1 | C2 | C5 | 130.3° | 130.3° |
| S1 | C11 | C13 | 129.8° | 131.8° |
| C11 | C13 | C14 | 118.9° | 120.0° |
| C11 | C13 | H13 | 120.6° | 120.0° |
| C14 | C13 | H13 | 120.6° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| O2 | C18 | O3 | 126.4° | 120.0° |
| C18 | O3 | H1 | 109.5° | 117.0° |
| C2 | C3 | C7 | 111.4° | 112.1° |
| C3 | C2 | C5 | 111.6° | 112.6° |
| C3 | C7 | S6 | 111.5° | 110.9° |
| C3 | C7 | H7 | 124.3° | 124.6° |
| C2 | C5 | S6 | 110.4° | 111.7° |
| C2 | C5 | H5 | 124.8° | 124.1° |
| C7 | S6 | C5 | 94.5° | 92.7° |
| S6 | C7 | H7 | 124.2° | 124.5° |
| S6 | C5 | H5 | 124.8° | 124.2° |
| H172 | C17 | H171 | 109.5° | 109.4° |
| H92 | C9 | H91 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C19 | C15 | C16 | 9.9° | 150.0° |
| F3 | C19 | F2 | F1 | 110.1° | 119.9° |
| F3 | C19 | F2 | C15 | 125.9° | 120.0° |
| F3 | C19 | F1 | C15 | 121.6° | 120.0° |
| F3 | C19 | C15 | C14 | 165.7° | 30.0° |
| N3 | C10 | C9 | S1 | 177.6° | 179.7° |
| N3 | C10 | C9 | N1 | 160.6° | 90.3° |
| C10 | N3 | C12 | C16 | 173.3° | 179.9° |
| C10 | N3 | C12 | C11 | 0.8° | 0.1° |
| N3 | C10 | S1 | C11 | 7.8° | 0.3° |
| N3 | C10 | C9 | H92 | 79.8° | 29.8° |
| N3 | C10 | C9 | H91 | 40.9° | 149.8° |
| C12 | N3 | C10 | C9 | 177.0° | 180.0° |
| N3 | C12 | C16 | C11 | 172.2° | 179.9° |
| N3 | C12 | C16 | C15 | 179.9° | 180.0° |
| C12 | N3 | C10 | S1 | 5.3° | 0.2° |
| N3 | C12 | C11 | S1 | 6.4° | 0.1° |
| N3 | C12 | C11 | C13 | 179.2° | 179.9° |
| N3 | C12 | C16 | H16 | 0.1° | 0.0° |
| C10 | C9 | N1 | H92 | 119.7° | 120.0° |
| C10 | C9 | N1 | H91 | 119.7° | 120.0° |
| C10 | C9 | N1 | N2 | 83.0° | 90.0° |
| C10 | C9 | N1 | C1 | 99.0° | 89.3° |
| C9 | C10 | S1 | C11 | 174.3° | 180.0° |
| C10 | C9 | H92 | H91 | 120.9° | 120.0° |
| N1 | C9 | C10 | S1 | 17.1° | 90.0° |
| C9 | N1 | N2 | C1 | 177.9° | 179.3° |
| C9 | N1 | N2 | C4 | 173.7° | 180.0° |
| C9 | N1 | C1 | O1 | 1.0° | 0.4° |
| C9 | N1 | C1 | C2 | 173.7° | 179.7° |
| N1 | C9 | H92 | H91 | 120.9° | 120.0° |
| C12 | C16 | C15 | H16 | 180.0° | 179.9° |
| C12 | C16 | C15 | C19 | 172.5° | 180.0° |
| C12 | C16 | C15 | C14 | 3.1° | 0.1° |
| C16 | C12 | C11 | S1 | 179.4° | 179.8° |
| C16 | C12 | C11 | C13 | 7.8° | 0.0° |
| C16 | C15 | C19 | F2 | 112.0° | 90.0° |
| C16 | C15 | C19 | F1 | 123.3° | 30.0° |
| C16 | C15 | C19 | C14 | 175.6° | 180.0° |
| C15 | C16 | C12 | C11 | 7.9° | 0.2° |
| C16 | C15 | C14 | C13 | 2.0° | 0.2° |
| C16 | C15 | C14 | H14 | 178.0° | 179.8° |
| F2 | C19 | F1 | C15 | 124.3° | 120.1° |
| F2 | C19 | C15 | C14 | 72.4° | 90.0° |
| F1 | C19 | C15 | C14 | 52.3° | 150.0° |
| C19 | C15 | C14 | C13 | 177.5° | 179.8° |
| C19 | C15 | C16 | H16 | 7.5° | 0.0° |
| C19 | C15 | C14 | H14 | 2.5° | 0.2° |
| C10 | S1 | C11 | C12 | 7.4° | 0.2° |
| C10 | S1 | C11 | C13 | 179.4° | 180.0° |
| S1 | C10 | C9 | H92 | 102.6° | 149.9° |
| S1 | C10 | C9 | H91 | 136.7° | 30.0° |
| C12 | C11 | S1 | C13 | 172.0° | 179.8° |
| C12 | C11 | C13 | C14 | 2.7° | 0.3° |
| C11 | C12 | C16 | H16 | 172.1° | 179.9° |
| C12 | C11 | C13 | H13 | 177.3° | 179.8° |
| C15 | C14 | C13 | C11 | 2.2° | 0.4° |
| C15 | C14 | C13 | H14 | 180.0° | 179.6° |
| C14 | C15 | C16 | H16 | 176.9° | 180.0° |
| C15 | C14 | C13 | H13 | 177.8° | 179.7° |
| N2 | N1 | C1 | O1 | 176.8° | 179.6° |
| N1 | N2 | C4 | C17 | 176.2° | 179.7° |
| N1 | N2 | C4 | C3 | 3.6° | 0.6° |
| N2 | N1 | C1 | C2 | 8.5° | 0.4° |
| N2 | N1 | C9 | H92 | 157.3° | 30.0° |
| N2 | N1 | C9 | H91 | 36.7° | 150.0° |
| C4 | N2 | N1 | C1 | 8.4° | 0.7° |
| N2 | C4 | C17 | C3 | 179.9° | 179.7° |
| N2 | C4 | C17 | C18 | 98.8° | 0.3° |
| N2 | C4 | C3 | C2 | 0.4° | 0.3° |
| N2 | C4 | C3 | C7 | 179.9° | 179.7° |
| N2 | C4 | C17 | H172 | 140.3° | 120.3° |
| N2 | C4 | C17 | H171 | 22.0° | 119.8° |
| N1 | C1 | O1 | C2 | 174.2° | 180.0° |
| N1 | C1 | C2 | C3 | 4.0° | 0.0° |
| N1 | C1 | C2 | C5 | 179.5° | 180.0° |
| C1 | N1 | C9 | H92 | 20.7° | 150.6° |
| C1 | N1 | C9 | H91 | 141.3° | 30.7° |
| O1 | C1 | C2 | C3 | 178.1° | 180.0° |
| O1 | C1 | C2 | C5 | 5.4° | 0.0° |
| C4 | C17 | C18 | H172 | 120.8° | 120.0° |
| C4 | C17 | C18 | H171 | 120.8° | 120.0° |
| C4 | C17 | C18 | O2 | 168.3° | 0.0° |
| C4 | C17 | C18 | O3 | 17.2° | 179.8° |
| C17 | C4 | C3 | C2 | 179.7° | 180.0° |
| C17 | C4 | C3 | C7 | 0.2° | 0.0° |
| C4 | C17 | H172 | H171 | 117.4° | 119.9° |
| C18 | C17 | C4 | C3 | 81.0° | 180.0° |
| C17 | C18 | O2 | O3 | 173.9° | 179.8° |
| C17 | C18 | O3 | H1 | 173.9° | 179.7° |
| C18 | C17 | H172 | H171 | 117.5° | 120.1° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | C7 | 179.6° | 180.0° |
| C4 | C3 | C2 | C5 | 176.9° | 180.0° |
| C4 | C3 | C7 | S6 | 177.8° | 180.0° |
| C3 | C4 | C17 | H172 | 39.8° | 60.0° |
| C3 | C4 | C17 | H171 | 158.2° | 59.9° |
| C4 | C3 | C7 | H7 | 2.2° | 0.1° |
| C1 | C2 | C3 | C5 | 177.1° | 180.0° |
| C1 | C2 | C3 | C7 | 179.8° | 180.0° |
| C1 | C2 | C5 | S6 | 176.3° | 180.0° |
| C1 | C2 | C5 | H5 | 3.7° | 0.1° |
| S1 | C11 | C13 | C14 | 173.7° | 180.0° |
| S1 | C11 | C13 | H13 | 6.3° | 0.0° |
| C11 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C13 | C14 | H14 | 177.8° | 180.0° |
| O2 | C18 | O3 | H1 | 0.0° | 0.0° |
| O2 | C18 | C17 | H172 | 47.5° | 120.0° |
| O2 | C18 | C17 | H171 | 70.9° | 120.0° |
| O3 | C18 | C17 | H172 | 138.0° | 60.2° |
| O3 | C18 | C17 | H171 | 103.6° | 59.8° |
| C2 | C3 | C7 | S6 | 2.7° | 0.0° |
| C3 | C2 | C5 | S6 | 7.0° | 0.1° |
| C3 | C2 | C5 | H5 | 173.0° | 180.0° |
| C2 | C3 | C7 | H7 | 177.3° | 180.0° |
| C7 | C3 | C2 | C5 | 2.6° | 0.1° |
| C3 | C7 | S6 | H7 | 180.0° | 179.9° |
| C3 | C7 | S6 | C5 | 6.0° | 0.0° |
| C2 | C5 | S6 | C7 | 7.3° | 0.0° |
| C2 | C5 | S6 | H5 | 180.0° | 179.9° |
| C7 | S6 | C5 | H5 | 172.7° | 180.0° |
| C5 | S6 | C7 | H7 | 174.0° | 179.9° |
| H13 | C13 | C14 | H14 | 2.2° | 0.1° |
