VXR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | O5 | sing | 1.36Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.47Å | 1.52Å | |
| C2 | C3 | sing | 1.42Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C8 | sing | 1.44Å | 1.47Å | |
| C4 | O5 | sing | 1.35Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.11Å | 1.10Å | |
| C6 | H62 | sing | 1.11Å | 1.10Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.10Å | 1.10Å | |
| C8 | C9 | doub | 1.33Å | 1.34Å | |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C9 | S10 | sing | 1.71Å | 1.69Å | |
| C9 | C13 | sing | 1.49Å | 1.46Å | |
| S10 | C11 | sing | 1.76Å | 1.67Å | |
| C11 | N14 | sing | 1.31Å | 1.33Å | |
| C11 | N12 | doub | 1.30Å | 1.27Å | |
| N12 | C13 | sing | 1.38Å | 1.33Å | |
| C13 | O28 | doub | 1.22Å | 1.21Å | |
| N14 | C15 | sing | 1.47Å | 1.46Å | |
| N14 | HN14 | sing | 1.01Å | 1.00Å | |
| C15 | C17 | sing | 1.52Å | 1.51Å | |
| C15 | C16 | sing | 1.49Å | 1.53Å | |
| C15 | H15 | sing | 1.11Å | 1.10Å | |
| C16 | C26 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C22 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | N21 | doub | 1.28Å | 1.31Å | Aromatic |
| C17 | N18 | sing | 1.33Å | 1.37Å | Aromatic |
| N18 | N19 | sing | 1.34Å | 1.35Å | Aromatic |
| N18 | HN18 | sing | 1.01Å | 1.00Å | |
| N19 | N20 | doub | 1.33Å | 1.31Å | Aromatic |
| N20 | N21 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C23 | C24 | sing | 1.40Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C24 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | F | sing | 1.34Å | 1.33Å | |
| C25 | C26 | sing | 1.40Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 109.7° | 110.5° |
| C2 | C1 | C6 | 123.9° | 133.2° |
| C1 | C2 | C3 | 105.9° | 106.1° |
| C1 | C2 | H2 | 127.1° | 126.4° |
| O5 | C1 | C6 | 126.4° | 116.3° |
| C1 | O5 | C4 | 109.0° | 105.9° |
| C1 | C6 | C7 | 114.8° | 113.1° |
| C1 | C6 | H61 | 107.7° | 111.4° |
| C1 | C6 | H62 | 106.5° | 111.4° |
| C3 | C2 | H2 | 127.1° | 127.4° |
| C2 | C3 | C4 | 107.5° | 105.4° |
| C2 | C3 | H3 | 126.3° | 127.1° |
| C4 | C3 | H3 | 126.3° | 127.5° |
| C3 | C4 | C8 | 128.8° | 126.5° |
| C3 | C4 | O5 | 107.9° | 112.0° |
| C8 | C4 | O5 | 123.3° | 121.4° |
| C4 | C8 | C9 | 125.1° | 124.7° |
| C4 | C8 | H8 | 117.5° | 117.7° |
| C7 | C6 | H61 | 107.7° | 108.1° |
| C7 | C6 | H62 | 106.5° | 108.0° |
| C6 | C7 | H71 | 109.5° | 110.6° |
| C6 | C7 | H72 | 109.5° | 111.5° |
| C6 | C7 | H73 | 109.4° | 110.6° |
| H61 | C6 | H62 | 113.8° | 104.3° |
| H71 | C7 | H72 | 109.4° | 108.0° |
| H71 | C7 | H73 | 109.5° | 107.8° |
| H72 | C7 | H73 | 109.5° | 108.1° |
| C9 | C8 | H8 | 117.5° | 117.7° |
| C8 | C9 | S10 | 132.1° | 126.1° |
| C8 | C9 | C13 | 124.1° | 123.9° |
| S10 | C9 | C13 | 103.7° | 110.0° |
| C9 | S10 | C11 | 98.1° | 89.8° |
| C9 | C13 | N12 | 109.8° | 111.1° |
| C9 | C13 | O28 | 125.4° | 123.3° |
| S10 | C11 | N14 | 130.1° | 117.1° |
| S10 | C11 | N12 | 105.2° | 115.3° |
| N14 | C11 | N12 | 124.8° | 127.6° |
| C11 | N14 | C15 | 128.6° | 121.6° |
| C11 | N14 | HN14 | 115.7° | 120.3° |
| C11 | N12 | C13 | 123.1° | 113.7° |
| N12 | C13 | O28 | 124.8° | 125.5° |
| C15 | N14 | HN14 | 115.7° | 118.1° |
| N14 | C15 | C17 | 110.6° | 108.9° |
| N14 | C15 | C16 | 109.1° | 111.4° |
| N14 | C15 | H15 | 109.6° | 103.8° |
| C17 | C15 | C16 | 111.3° | 114.6° |
| C17 | C15 | H15 | 107.4° | 107.2° |
| C15 | C17 | N21 | 126.0° | 126.6° |
| C15 | C17 | N18 | 125.3° | 121.0° |
| C16 | C15 | H15 | 108.9° | 110.3° |
| C15 | C16 | C26 | 119.4° | 119.9° |
| C15 | C16 | C22 | 121.6° | 120.0° |
| C26 | C16 | C22 | 119.1° | 120.0° |
| C16 | C26 | C25 | 120.7° | 119.9° |
| C16 | C26 | H26 | 119.7° | 120.5° |
| C16 | C22 | C23 | 120.2° | 120.0° |
| C16 | C22 | H22 | 119.9° | 120.5° |
| N21 | C17 | N18 | 108.8° | 112.3° |
| C17 | N21 | N20 | 106.4° | 103.8° |
| C17 | N18 | N19 | 107.8° | 107.8° |
| C17 | N18 | HN18 | 126.1° | 132.3° |
| N19 | N18 | HN18 | 126.1° | 119.9° |
| N18 | N19 | N20 | 106.9° | 105.0° |
| N19 | N20 | N21 | 110.1° | 111.1° |
| C23 | C22 | H22 | 119.9° | 119.5° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | H23 | 120.1° | 120.1° |
| C24 | C23 | H23 | 120.1° | 119.9° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C23 | C24 | F | 120.0° | 120.0° |
| C25 | C24 | F | 119.9° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C26 | C25 | H25 | 119.9° | 120.0° |
| C25 | C26 | H26 | 119.7° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | C6 | 179.4° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | O5 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C7 | 107.0° | 90.0° |
| C2 | C1 | C6 | H61 | 12.9° | 148.1° |
| C2 | C1 | C6 | H62 | 135.4° | 32.0° |
| O5 | C1 | C2 | C3 | 0.1° | 0.0° |
| O5 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | O5 | C4 | C3 | 0.0° | 0.0° |
| C1 | O5 | C4 | C8 | 179.3° | 179.9° |
| O5 | C1 | C6 | C7 | 73.6° | 90.0° |
| O5 | C1 | C6 | H61 | 166.4° | 32.0° |
| O5 | C1 | C6 | H62 | 44.0° | 148.0° |
| C6 | C1 | C2 | C3 | 179.3° | 180.0° |
| C6 | C1 | C2 | H2 | 0.8° | 0.0° |
| C6 | C1 | O5 | C4 | 179.3° | 180.0° |
| C1 | C6 | C7 | H61 | 120.0° | 123.8° |
| C1 | C6 | C7 | H62 | 117.6° | 123.8° |
| C1 | C6 | H61 | H62 | 117.8° | 120.3° |
| C1 | C6 | C7 | H71 | 137.9° | 59.8° |
| C1 | C6 | C7 | H72 | 18.0° | 180.0° |
| C1 | C6 | C7 | H73 | 102.0° | 59.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C8 | 179.3° | 180.0° |
| C2 | C3 | C4 | O5 | 0.1° | 0.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| C3 | C4 | C8 | O5 | 179.1° | 180.0° |
| C3 | C4 | C8 | C9 | 35.7° | 148.3° |
| C3 | C4 | C8 | H8 | 144.2° | 30.0° |
| H3 | C3 | C4 | C8 | 0.7° | 0.1° |
| H3 | C3 | C4 | O5 | 179.9° | 179.9° |
| C4 | C8 | C9 | H8 | 180.0° | 178.3° |
| C4 | C8 | C9 | S10 | 1.1° | 0.0° |
| C4 | C8 | C9 | C13 | 179.7° | 180.0° |
| O5 | C4 | C8 | C9 | 145.2° | 31.7° |
| O5 | C4 | C8 | H8 | 34.8° | 150.0° |
| C7 | C6 | H61 | H62 | 117.8° | 114.8° |
| C6 | C7 | H71 | H72 | 120.0° | 122.3° |
| C6 | C7 | H71 | H73 | 120.0° | 121.1° |
| C6 | C7 | H72 | H73 | 120.0° | 121.8° |
| H61 | C6 | C7 | H71 | 102.1° | 176.4° |
| H61 | C6 | C7 | H72 | 138.0° | 56.1° |
| H61 | C6 | C7 | H73 | 17.9° | 64.2° |
| H62 | C6 | C7 | H71 | 20.3° | 64.1° |
| H62 | C6 | C7 | H72 | 99.6° | 56.2° |
| H62 | C6 | C7 | H73 | 140.3° | 176.5° |
| H71 | C7 | H72 | H73 | 120.0° | 116.4° |
| C8 | C9 | S10 | C13 | 178.9° | 180.0° |
| C8 | C9 | S10 | C11 | 179.2° | 180.0° |
| C8 | C9 | C13 | N12 | 179.6° | 180.0° |
| C8 | C9 | C13 | O28 | 1.7° | 0.0° |
| H8 | C8 | C9 | S10 | 178.9° | 178.3° |
| H8 | C8 | C9 | C13 | 0.2° | 1.7° |
| C9 | S10 | C11 | N14 | 179.3° | 179.9° |
| C9 | S10 | C11 | N12 | 0.0° | 0.0° |
| S10 | C9 | C13 | N12 | 0.6° | 0.0° |
| S10 | C9 | C13 | O28 | 179.4° | 180.0° |
| C13 | C9 | S10 | C11 | 0.4° | 0.0° |
| C9 | C13 | N12 | C11 | 0.8° | 0.0° |
| C9 | C13 | N12 | O28 | 178.7° | 180.0° |
| S10 | C11 | N14 | N12 | 179.2° | 179.9° |
| S10 | C11 | N12 | C13 | 0.5° | 0.0° |
| S10 | C11 | N14 | C15 | 0.9° | 180.0° |
| S10 | C11 | N14 | HN14 | 179.1° | 0.1° |
| N14 | C11 | N12 | C13 | 179.9° | 179.9° |
| C11 | N14 | C15 | HN14 | 180.0° | 179.8° |
| C11 | N14 | C15 | C17 | 168.4° | 144.0° |
| C11 | N14 | C15 | C16 | 68.9° | 88.6° |
| C11 | N14 | C15 | H15 | 50.3° | 30.1° |
| C11 | N12 | C13 | O28 | 179.5° | 180.0° |
| N12 | C11 | N14 | C15 | 178.3° | 0.1° |
| N12 | C11 | N14 | HN14 | 1.7° | 179.9° |
| N14 | C15 | C17 | C16 | 121.5° | 125.5° |
| N14 | C15 | C17 | H15 | 119.5° | 111.7° |
| N14 | C15 | C16 | H15 | 119.6° | 114.8° |
| N14 | C15 | C16 | C26 | 117.7° | 30.0° |
| N14 | C15 | C16 | C22 | 61.9° | 149.9° |
| N14 | C15 | C17 | N21 | 121.0° | 68.3° |
| N14 | C15 | C17 | N18 | 58.7° | 111.7° |
| HN14 | N14 | C15 | C17 | 11.6° | 36.2° |
| HN14 | N14 | C15 | C16 | 111.1° | 91.2° |
| HN14 | N14 | C15 | H15 | 129.7° | 150.1° |
| C17 | C15 | C16 | H15 | 118.1° | 121.0° |
| C17 | C15 | C16 | C26 | 120.0° | 94.2° |
| C17 | C15 | C16 | C22 | 60.5° | 85.9° |
| C15 | C17 | N21 | N18 | 179.8° | 180.0° |
| C15 | C17 | N18 | N19 | 179.7° | 180.0° |
| C15 | C17 | N18 | HN18 | 0.2° | 0.0° |
| C15 | C17 | N21 | N20 | 179.8° | 180.0° |
| C15 | C16 | C26 | C22 | 179.6° | 179.9° |
| C16 | C15 | C17 | N21 | 117.5° | 57.2° |
| C16 | C15 | C17 | N18 | 62.7° | 122.8° |
| C15 | C16 | C22 | C23 | 179.8° | 180.0° |
| C15 | C16 | C22 | H22 | 0.2° | 0.1° |
| C15 | C16 | C26 | C25 | 179.7° | 180.0° |
| C15 | C16 | C26 | H26 | 0.3° | 0.0° |
| H15 | C15 | C16 | C26 | 1.9° | 144.8° |
| H15 | C15 | C16 | C22 | 178.6° | 35.1° |
| H15 | C15 | C17 | N21 | 1.5° | 180.0° |
| H15 | C15 | C17 | N18 | 178.2° | 0.0° |
| C26 | C16 | C22 | C23 | 0.2° | 0.1° |
| C26 | C16 | C22 | H22 | 179.7° | 180.0° |
| C16 | C26 | C25 | C24 | 0.1° | 0.0° |
| C16 | C26 | C25 | H26 | 180.0° | 180.0° |
| C16 | C26 | C25 | H25 | 179.9° | 180.0° |
| C16 | C22 | C23 | H22 | 180.0° | 179.9° |
| C16 | C22 | C23 | C24 | 0.1° | 0.0° |
| C16 | C22 | C23 | H23 | 179.9° | 179.9° |
| C22 | C16 | C26 | C25 | 0.2° | 0.1° |
| C22 | C16 | C26 | H26 | 179.9° | 179.9° |
| N21 | C17 | N18 | N19 | 0.0° | 0.0° |
| N21 | C17 | N18 | HN18 | 180.0° | 180.0° |
| C17 | N21 | N20 | N19 | 0.0° | 0.0° |
| C17 | N18 | N19 | HN18 | 180.0° | 179.9° |
| C17 | N18 | N19 | N20 | 0.0° | 0.0° |
| N18 | C17 | N21 | N20 | 0.0° | 0.0° |
| N18 | N19 | N20 | N21 | 0.0° | 0.0° |
| HN18 | N18 | N19 | N20 | 180.0° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | F | 179.7° | 180.0° |
| H22 | C22 | C23 | C24 | 179.9° | 180.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| C23 | C24 | C25 | F | 179.8° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| H23 | C23 | C24 | C25 | 179.9° | 180.0° |
| H23 | C23 | C24 | F | 0.3° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| F | C24 | C25 | C26 | 179.6° | 180.0° |
| F | C24 | C25 | H25 | 0.4° | 0.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.0° |
