VR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.47Å | 1.51Å | |
| C1 | O5 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | O5 | sing | 1.35Å | 1.38Å | Aromatic |
| C4 | C8 | sing | 1.43Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| 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 | 1.38Å | |
| C8 | H81 | sing | 1.09Å | 1.08Å | |
| C9 | C10 | sing | 1.49Å | 1.48Å | |
| C9 | S13 | sing | 1.71Å | 1.73Å | |
| C10 | O14 | doub | 1.22Å | 1.22Å | |
| C10 | N11 | sing | 1.38Å | 1.38Å | |
| N11 | C12 | doub | 1.30Å | 1.33Å | |
| C12 | S13 | sing | 1.76Å | 1.72Å | |
| C12 | N15 | sing | 1.33Å | 1.41Å | |
| N15 | C16 | sing | 1.45Å | 1.48Å | |
| N15 | HN15 | sing | 1.02Å | 1.00Å | |
| C16 | C21 | sing | 1.51Å | 1.56Å | |
| C16 | C17 | sing | 1.52Å | 1.52Å | |
| C16 | H16 | sing | 1.10Å | 1.10Å | |
| C17 | O18 | doub | 1.23Å | 1.26Å | |
| C17 | N19 | sing | 1.44Å | 1.31Å | |
| N19 | S20 | sing | 1.71Å | 1.68Å | |
| N19 | HN19 | sing | 1.03Å | 1.00Å | |
| S20 | O29 | doub | 1.45Å | 1.62Å | |
| S20 | C30 | sing | 1.77Å | 1.77Å | |
| S20 | O28 | doub | 1.45Å | 1.63Å | |
| C21 | C22 | doub | 1.38Å | 1.48Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.45Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.43Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C23 | C24 | doub | 1.39Å | 1.44Å | Aromatic |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C24 | F | sing | 1.34Å | 1.35Å | |
| C24 | C25 | sing | 1.39Å | 1.44Å | Aromatic |
| C25 | C26 | doub | 1.40Å | 1.44Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| C30 | C31 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C35 | doub | 1.38Å | 1.43Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.42Å | Aromatic |
| C31 | H31 | sing | 1.09Å | 1.08Å | |
| C32 | C33 | sing | 1.39Å | 1.44Å | Aromatic |
| C32 | H32 | sing | 1.09Å | 1.08Å | |
| C33 | N36 | sing | 1.42Å | 1.52Å | |
| C33 | C34 | doub | 1.40Å | 1.44Å | Aromatic |
| C34 | C35 | sing | 1.39Å | 1.42Å | Aromatic |
| C34 | H34 | sing | 1.09Å | 1.08Å | |
| C35 | H35 | sing | 1.09Å | 1.08Å | |
| N36 | O37 | sing | 1.26Å | 1.23Å | |
| N36 | O38 | doub | 1.25Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | O5 | 124.3° | 116.2° |
| C6 | C1 | C2 | 128.4° | 133.2° |
| C1 | C6 | C7 | 110.8° | 113.1° |
| C1 | C6 | H61 | 109.0° | 111.4° |
| C1 | C6 | H62 | 108.7° | 111.4° |
| O5 | C1 | C2 | 107.3° | 110.6° |
| C1 | O5 | C4 | 108.6° | 105.9° |
| C1 | C2 | C3 | 108.2° | 106.1° |
| C1 | C2 | H2 | 125.9° | 126.4° |
| C3 | C2 | H2 | 125.9° | 127.5° |
| C2 | C3 | C4 | 107.8° | 105.4° |
| C2 | C3 | H3 | 126.1° | 127.0° |
| C4 | C3 | H3 | 126.1° | 127.5° |
| C3 | C4 | O5 | 108.1° | 112.0° |
| C3 | C4 | C8 | 129.3° | 126.5° |
| O5 | C4 | C8 | 122.6° | 121.5° |
| C4 | C8 | C9 | 130.2° | 124.7° |
| C4 | C8 | H81 | 114.9° | 117.7° |
| C7 | C6 | H61 | 109.0° | 108.1° |
| C7 | C6 | H62 | 108.7° | 108.1° |
| C6 | C7 | H71 | 109.5° | 110.7° |
| C6 | C7 | H72 | 109.5° | 111.5° |
| C6 | C7 | H73 | 109.4° | 110.6° |
| H61 | C6 | H62 | 110.5° | 104.3° |
| H71 | C7 | H72 | 109.5° | 108.1° |
| H71 | C7 | H73 | 109.5° | 107.8° |
| H72 | C7 | H73 | 109.5° | 108.0° |
| C9 | C8 | H81 | 114.9° | 117.6° |
| C8 | C9 | C10 | 125.0° | 123.9° |
| C8 | C9 | S13 | 123.2° | 126.0° |
| C10 | C9 | S13 | 111.7° | 110.0° |
| C9 | C10 | O14 | 124.6° | 123.3° |
| C9 | C10 | N11 | 110.4° | 111.2° |
| C9 | S13 | C12 | 88.2° | 89.7° |
| O14 | C10 | N11 | 125.1° | 125.5° |
| C10 | N11 | C12 | 111.7° | 113.7° |
| N11 | C12 | S13 | 118.1° | 115.4° |
| N11 | C12 | N15 | 118.7° | 127.6° |
| S13 | C12 | N15 | 123.2° | 117.1° |
| C12 | N15 | C16 | 127.2° | 122.6° |
| C12 | N15 | HN15 | 116.4° | 118.0° |
| C16 | N15 | HN15 | 116.4° | 119.4° |
| N15 | C16 | C21 | 113.4° | 110.2° |
| N15 | C16 | C17 | 110.0° | 109.4° |
| N15 | C16 | H16 | 106.1° | 107.7° |
| C21 | C16 | C17 | 108.7° | 111.4° |
| C21 | C16 | H16 | 107.5° | 110.5° |
| C16 | C21 | C22 | 123.1° | 119.2° |
| C16 | C21 | C26 | 118.2° | 119.2° |
| C17 | C16 | H16 | 111.1° | 107.5° |
| C16 | C17 | O18 | 122.8° | 123.6° |
| C16 | C17 | N19 | 116.4° | 113.1° |
| O18 | C17 | N19 | 120.8° | 123.3° |
| C17 | N19 | S20 | 120.8° | 124.6° |
| C17 | N19 | HN19 | 119.6° | 117.7° |
| S20 | N19 | HN19 | 119.6° | 117.7° |
| N19 | S20 | O29 | 107.0° | 109.2° |
| N19 | S20 | C30 | 106.3° | 100.6° |
| N19 | S20 | O28 | 107.8° | 109.4° |
| O29 | S20 | C30 | 110.4° | 108.3° |
| O29 | S20 | O28 | 112.1° | 120.8° |
| C30 | S20 | O28 | 112.8° | 106.7° |
| S20 | C30 | C31 | 119.3° | 119.2° |
| S20 | C30 | C35 | 119.2° | 119.2° |
| C22 | C21 | C26 | 118.7° | 121.6° |
| C21 | C22 | C23 | 120.2° | 119.2° |
| C21 | C22 | H22 | 119.9° | 121.3° |
| C21 | C26 | C25 | 120.6° | 119.2° |
| C21 | C26 | H26 | 119.7° | 121.3° |
| C23 | C22 | H22 | 119.9° | 119.5° |
| C22 | C23 | C24 | 119.7° | 119.9° |
| C22 | C23 | H23 | 120.1° | 120.0° |
| C24 | C23 | H23 | 120.2° | 120.0° |
| C23 | C24 | F | 119.9° | 120.0° |
| C23 | C24 | C25 | 120.9° | 120.0° |
| F | C24 | C25 | 119.2° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| C24 | C25 | H25 | 120.1° | 120.0° |
| C26 | C25 | H25 | 120.0° | 119.9° |
| C25 | C26 | H26 | 119.7° | 119.5° |
| C31 | C30 | C35 | 121.5° | 121.5° |
| C30 | C31 | C32 | 119.3° | 119.2° |
| C30 | C31 | H31 | 120.3° | 121.4° |
| C30 | C35 | C34 | 118.8° | 119.3° |
| C30 | C35 | H35 | 120.6° | 121.4° |
| C32 | C31 | H31 | 120.3° | 119.4° |
| C31 | C32 | C33 | 121.1° | 120.0° |
| C31 | C32 | H32 | 119.5° | 119.3° |
| C33 | C32 | H32 | 119.4° | 120.7° |
| C32 | C33 | N36 | 120.8° | 120.1° |
| C32 | C33 | C34 | 118.2° | 120.0° |
| N36 | C33 | C34 | 121.0° | 119.9° |
| C33 | N36 | O37 | 121.4° | 118.9° |
| C33 | N36 | O38 | 121.3° | 119.1° |
| C33 | C34 | C35 | 121.1° | 120.0° |
| C33 | C34 | H34 | 119.4° | 120.7° |
| C35 | C34 | H34 | 119.4° | 119.3° |
| C34 | C35 | H35 | 120.6° | 119.4° |
| O37 | N36 | O38 | 117.4° | 122.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | O5 | C2 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 178.9° | 180.0° |
| C6 | C1 | C2 | H2 | 1.1° | 0.1° |
| C6 | C1 | O5 | C4 | 179.2° | 180.0° |
| C1 | C6 | C7 | H61 | 120.0° | 123.9° |
| C1 | C6 | C7 | H62 | 119.4° | 123.8° |
| C1 | C6 | H61 | H62 | 119.5° | 120.3° |
| C1 | C6 | C7 | H71 | 39.0° | 59.7° |
| C1 | C6 | C7 | H72 | 159.0° | 179.9° |
| C1 | C6 | C7 | H73 | 81.0° | 59.7° |
| O5 | C1 | C2 | C3 | 0.3° | 0.0° |
| O5 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | O5 | C4 | C3 | 0.2° | 0.0° |
| C1 | O5 | C4 | C8 | 178.8° | 179.9° |
| O5 | C1 | C6 | C7 | 102.1° | 90.0° |
| O5 | C1 | C6 | H61 | 17.9° | 32.0° |
| O5 | C1 | C6 | H62 | 138.5° | 148.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 179.9° |
| C2 | C1 | O5 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C7 | 76.9° | 89.9° |
| C2 | C1 | C6 | H61 | 163.1° | 148.1° |
| C2 | C1 | C6 | H62 | 42.5° | 32.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | O5 | 0.4° | 0.0° |
| C2 | C3 | C4 | C8 | 178.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.6° | 180.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
| C3 | C4 | O5 | C8 | 178.6° | 179.9° |
| C3 | C4 | C8 | C9 | 1.3° | 148.3° |
| C3 | C4 | C8 | H81 | 178.7° | 30.0° |
| H3 | C3 | C4 | O5 | 179.6° | 179.9° |
| H3 | C3 | C4 | C8 | 1.2° | 0.2° |
| O5 | C4 | C8 | C9 | 176.9° | 31.7° |
| O5 | C4 | C8 | H81 | 3.1° | 149.9° |
| C4 | C8 | C9 | H81 | 180.0° | 178.3° |
| C4 | C8 | C9 | C10 | 172.3° | 180.0° |
| C4 | C8 | C9 | S13 | 7.2° | 0.0° |
| C7 | C6 | H61 | H62 | 119.5° | 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 | 159.0° | 176.4° |
| H61 | C6 | C7 | H72 | 81.0° | 56.0° |
| H61 | C6 | C7 | H73 | 39.0° | 64.2° |
| H62 | C6 | C7 | H71 | 80.5° | 64.1° |
| H62 | C6 | C7 | H72 | 39.6° | 56.3° |
| H62 | C6 | C7 | H73 | 159.5° | 176.5° |
| H71 | C7 | H72 | H73 | 120.0° | 116.4° |
| C8 | C9 | C10 | S13 | 179.6° | 180.0° |
| C8 | C9 | C10 | O14 | 0.5° | 0.1° |
| C8 | C9 | C10 | N11 | 179.5° | 180.0° |
| C8 | C9 | S13 | C12 | 179.4° | 180.0° |
| H81 | C8 | C9 | C10 | 7.7° | 1.7° |
| H81 | C8 | C9 | S13 | 172.7° | 178.3° |
| C9 | C10 | O14 | N11 | 179.9° | 179.9° |
| C9 | C10 | N11 | C12 | 0.0° | 0.0° |
| C10 | C9 | S13 | C12 | 0.2° | 0.0° |
| S13 | C9 | C10 | O14 | 180.0° | 179.9° |
| S13 | C9 | C10 | N11 | 0.1° | 0.0° |
| C9 | S13 | C12 | N11 | 0.2° | 0.0° |
| C9 | S13 | C12 | N15 | 179.4° | 180.0° |
| O14 | C10 | N11 | C12 | 179.9° | 179.9° |
| C10 | N11 | C12 | S13 | 0.2° | 0.0° |
| C10 | N11 | C12 | N15 | 179.5° | 180.0° |
| N11 | C12 | S13 | N15 | 179.6° | 180.0° |
| N11 | C12 | N15 | C16 | 178.2° | 0.1° |
| N11 | C12 | N15 | HN15 | 1.8° | 180.0° |
| S13 | C12 | N15 | C16 | 2.2° | 180.0° |
| S13 | C12 | N15 | HN15 | 177.8° | 0.0° |
| C12 | N15 | C16 | HN15 | 180.0° | 179.9° |
| C12 | N15 | C16 | C21 | 68.8° | 90.7° |
| C12 | N15 | C16 | C17 | 169.3° | 146.5° |
| C12 | N15 | C16 | H16 | 49.0° | 29.9° |
| N15 | C16 | C21 | C17 | 122.7° | 121.6° |
| N15 | C16 | C21 | H16 | 117.0° | 118.9° |
| N15 | C16 | C17 | H16 | 117.2° | 116.7° |
| N15 | C16 | C17 | O18 | 56.5° | 33.3° |
| N15 | C16 | C17 | N19 | 123.7° | 145.0° |
| N15 | C16 | C21 | C22 | 61.3° | 31.6° |
| N15 | C16 | C21 | C26 | 119.2° | 148.4° |
| HN15 | N15 | C16 | C21 | 111.2° | 89.4° |
| HN15 | N15 | C16 | C17 | 10.8° | 33.5° |
| HN15 | N15 | C16 | H16 | 131.0° | 150.0° |
| C21 | C16 | C17 | H16 | 118.0° | 121.2° |
| C21 | C16 | C17 | O18 | 68.3° | 88.8° |
| C21 | C16 | C17 | N19 | 111.5° | 92.9° |
| C16 | C21 | C22 | C26 | 179.5° | 180.0° |
| C16 | C21 | C22 | C23 | 179.4° | 180.0° |
| C16 | C21 | C22 | H22 | 0.6° | 0.0° |
| C16 | C21 | C26 | C25 | 179.5° | 180.0° |
| C16 | C21 | C26 | H26 | 0.5° | 0.1° |
| C16 | C17 | O18 | N19 | 179.8° | 178.1° |
| C16 | C17 | N19 | S20 | 179.8° | 180.0° |
| C16 | C17 | N19 | HN19 | 0.3° | 0.1° |
| C17 | C16 | C21 | C22 | 61.4° | 90.0° |
| C17 | C16 | C21 | C26 | 118.1° | 90.0° |
| H16 | C16 | C17 | O18 | 173.7° | 150.0° |
| H16 | C16 | C17 | N19 | 6.5° | 28.3° |
| H16 | C16 | C21 | C22 | 178.3° | 150.5° |
| H16 | C16 | C21 | C26 | 2.2° | 29.5° |
| O18 | C17 | N19 | S20 | 0.0° | 1.7° |
| O18 | C17 | N19 | HN19 | 179.9° | 178.4° |
| C17 | N19 | S20 | HN19 | 180.0° | 179.9° |
| C17 | N19 | S20 | O29 | 47.6° | 163.3° |
| C17 | N19 | S20 | C30 | 70.4° | 83.0° |
| C17 | N19 | S20 | O28 | 168.4° | 29.1° |
| N19 | S20 | O29 | C30 | 115.3° | 108.7° |
| N19 | S20 | O29 | O28 | 118.1° | 128.1° |
| N19 | S20 | C30 | O28 | 118.0° | 114.2° |
| N19 | S20 | C30 | C31 | 119.6° | 90.1° |
| N19 | S20 | C30 | C35 | 60.5° | 90.0° |
| HN19 | N19 | S20 | O29 | 132.4° | 16.8° |
| HN19 | N19 | S20 | C30 | 109.6° | 97.0° |
| HN19 | N19 | S20 | O28 | 11.6° | 151.0° |
| O29 | S20 | C30 | O28 | 126.3° | 131.4° |
| O29 | S20 | C30 | C31 | 3.9° | 155.5° |
| O29 | S20 | C30 | C35 | 176.2° | 24.5° |
| S20 | C30 | C31 | C35 | 179.9° | 180.0° |
| S20 | C30 | C31 | C32 | 179.7° | 179.9° |
| S20 | C30 | C31 | H31 | 0.3° | 0.1° |
| S20 | C30 | C35 | C34 | 179.8° | 179.9° |
| S20 | C30 | C35 | H35 | 0.2° | 0.0° |
| O28 | S20 | C30 | C31 | 122.4° | 24.1° |
| O28 | S20 | C30 | C35 | 57.5° | 155.9° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C21 | C26 | C25 | 0.0° | 0.1° |
| C22 | C21 | C26 | H26 | 180.0° | 180.0° |
| C26 | C21 | C22 | C23 | 0.1° | 0.0° |
| C26 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C26 | C25 | C24 | 0.1° | 0.1° |
| C21 | C26 | C25 | H26 | 180.0° | 179.9° |
| C21 | C26 | C25 | H25 | 179.9° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | F | 179.7° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| H22 | C22 | C23 | C24 | 180.0° | 180.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| C23 | C24 | F | C25 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| H23 | C23 | C24 | F | 0.3° | 0.1° |
| H23 | C23 | C24 | C25 | 179.9° | 180.0° |
| F | C24 | C25 | C26 | 179.7° | 179.9° |
| F | C24 | C25 | H25 | 0.3° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.1° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.1° | 0.1° |
| C30 | C31 | C32 | H32 | 179.9° | 179.9° |
| C31 | C30 | C35 | C34 | 0.2° | 0.1° |
| C31 | C30 | C35 | H35 | 179.8° | 180.0° |
| C35 | C30 | C31 | C32 | 0.2° | 0.1° |
| C35 | C30 | C31 | H31 | 179.8° | 180.0° |
| C30 | C35 | C34 | C33 | 0.0° | 0.1° |
| C30 | C35 | C34 | H35 | 180.0° | 179.9° |
| C30 | C35 | C34 | H34 | 180.0° | 180.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | N36 | 179.9° | 180.0° |
| C31 | C32 | C33 | C34 | 0.1° | 0.1° |
| H31 | C31 | C32 | C33 | 179.9° | 180.0° |
| H31 | C31 | C32 | H32 | 0.1° | 0.1° |
| C32 | C33 | N36 | C34 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 0.2° | 0.1° |
| C32 | C33 | C34 | H34 | 179.9° | 180.0° |
| C32 | C33 | N36 | O37 | 0.1° | 0.1° |
| C32 | C33 | N36 | O38 | 180.0° | 180.0° |
| H32 | C32 | C33 | N36 | 0.1° | 0.1° |
| H32 | C32 | C33 | C34 | 179.9° | 180.0° |
| N36 | C33 | C34 | C35 | 179.8° | 179.9° |
| N36 | C33 | C34 | H34 | 0.1° | 0.1° |
| C33 | N36 | O37 | O38 | 180.0° | 179.9° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | H35 | 180.0° | 180.0° |
| C34 | C33 | N36 | O37 | 179.9° | 179.9° |
| C34 | C33 | N36 | O38 | 0.0° | 0.1° |
| H34 | C34 | C35 | H35 | 0.0° | 0.1° |
