JVY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | N14 | sing | 1.21Å | 1.39Å | Aromatic |
| O13 | C12 | sing | 1.34Å | 1.37Å | Aromatic |
| N14 | C15 | doub | 1.30Å | 1.34Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.47Å | |
| C12 | C07 | doub | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.48Å | |
| C15 | C07 | sing | 1.42Å | 1.42Å | Aromatic |
| C07 | C03 | sing | 1.48Å | 1.44Å | |
| O11 | S08 | doub | 1.42Å | 1.45Å | |
| C19 | C20 | sing | 1.55Å | 1.53Å | |
| C19 | C18 | sing | 1.54Å | 1.53Å | |
| C20 | C21 | sing | 1.55Å | 1.52Å | |
| C21 | C22 | sing | 1.54Å | 1.52Å | |
| C18 | C22 | sing | 1.54Å | 1.53Å | |
| C18 | N09 | sing | 1.46Å | 1.47Å | |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.36Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| S08 | N09 | sing | 1.66Å | 1.70Å | |
| S08 | C05 | sing | 1.76Å | 1.79Å | |
| S08 | O10 | doub | 1.42Å | 1.44Å | |
| C05 | C06 | doub | 1.41Å | 1.43Å | Aromatic |
| C02 | C01 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.42Å | 1.42Å | Aromatic |
| C06 | C26 | sing | 1.41Å | 1.42Å | Aromatic |
| C01 | N23 | sing | 1.34Å | 1.35Å | Aromatic |
| C26 | C25 | doub | 1.37Å | 1.40Å | Aromatic |
| N23 | C24 | doub | 1.31Å | 1.35Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| N09 | H3 | sing | 0.97Å | 1.00Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | O13 | C12 | 109.9° | 111.8° |
| O13 | N14 | C15 | 105.5° | 112.0° |
| O13 | C12 | C17 | 117.0° | 126.9° |
| O13 | C12 | C07 | 108.8° | 106.3° |
| N14 | C15 | C16 | 120.9° | 126.9° |
| N14 | C15 | C07 | 111.4° | 106.3° |
| C17 | C12 | C07 | 134.2° | 126.9° |
| C12 | C17 | H7 | 109.5° | 109.5° |
| C12 | C17 | H8 | 109.5° | 109.5° |
| C12 | C17 | H9 | 109.5° | 109.5° |
| C12 | C07 | C15 | 104.5° | 103.6° |
| C12 | C07 | C03 | 125.1° | 128.2° |
| C16 | C15 | C07 | 127.7° | 126.8° |
| C15 | C16 | H4 | 109.5° | 109.5° |
| C15 | C16 | H5 | 109.5° | 109.5° |
| C15 | C16 | H6 | 109.4° | 109.5° |
| C15 | C07 | C03 | 130.5° | 128.2° |
| C07 | C03 | C04 | 119.6° | 119.7° |
| C07 | C03 | C02 | 120.2° | 119.6° |
| O11 | S08 | N09 | 109.5° | 106.4° |
| O11 | S08 | C05 | 109.3° | 106.4° |
| O11 | S08 | O10 | 118.2° | 123.2° |
| C20 | C19 | C18 | 105.6° | 104.2° |
| C19 | C20 | C21 | 106.1° | 102.7° |
| C20 | C19 | H11 | 110.4° | 110.5° |
| C20 | C19 | H12 | 110.4° | 110.5° |
| C19 | C20 | H13 | 110.3° | 110.7° |
| C19 | C20 | H14 | 110.3° | 110.8° |
| C19 | C18 | C22 | 104.7° | 106.6° |
| C19 | C18 | N09 | 109.1° | 110.1° |
| C19 | C18 | H10 | 111.0° | 110.1° |
| C18 | C19 | H11 | 110.4° | 110.5° |
| C18 | C19 | H12 | 110.4° | 110.4° |
| C20 | C21 | C22 | 102.9° | 104.2° |
| C21 | C20 | H13 | 110.3° | 110.8° |
| C21 | C20 | H14 | 110.3° | 110.8° |
| C20 | C21 | H15 | 111.1° | 110.5° |
| C20 | C21 | H16 | 111.1° | 110.4° |
| C21 | C22 | C18 | 102.4° | 106.6° |
| C22 | C21 | H15 | 111.1° | 110.5° |
| C22 | C21 | H16 | 111.1° | 110.5° |
| C21 | C22 | H17 | 111.2° | 110.1° |
| C21 | C22 | H18 | 111.2° | 110.0° |
| C22 | C18 | N09 | 108.8° | 110.0° |
| C22 | C18 | H10 | 111.1° | 110.0° |
| C18 | C22 | H17 | 111.2° | 110.0° |
| C18 | C22 | H18 | 111.2° | 110.1° |
| C18 | N09 | S08 | 121.6° | 120.0° |
| C18 | N09 | H3 | 106.3° | 120.0° |
| N09 | C18 | H10 | 111.9° | 110.0° |
| C03 | C04 | C05 | 119.7° | 120.8° |
| C04 | C03 | C02 | 120.2° | 120.7° |
| C03 | C04 | H2 | 120.2° | 119.6° |
| C04 | C05 | S08 | 116.7° | 120.0° |
| C04 | C05 | C06 | 120.6° | 119.9° |
| C05 | C04 | H2 | 120.1° | 119.6° |
| C03 | C02 | C01 | 121.5° | 119.6° |
| C03 | C02 | H1 | 119.3° | 120.2° |
| N09 | S08 | C05 | 105.7° | 107.2° |
| N09 | S08 | O10 | 107.6° | 106.4° |
| S08 | N09 | H3 | 106.4° | 120.0° |
| C05 | S08 | O10 | 105.8° | 106.4° |
| S08 | C05 | C06 | 122.7° | 120.1° |
| C05 | C06 | C01 | 118.5° | 119.9° |
| C05 | C06 | C26 | 126.4° | 121.2° |
| C02 | C01 | C06 | 119.5° | 119.2° |
| C02 | C01 | N23 | 116.8° | 120.9° |
| C01 | C02 | H1 | 119.3° | 120.2° |
| C01 | C06 | C26 | 115.0° | 118.9° |
| C06 | C01 | N23 | 123.7° | 119.9° |
| C06 | C26 | C25 | 121.4° | 118.2° |
| C06 | C26 | H21 | 119.2° | 121.0° |
| C01 | N23 | C24 | 118.8° | 121.3° |
| C26 | C25 | C24 | 118.0° | 119.9° |
| C26 | C25 | H20 | 121.0° | 120.0° |
| C25 | C26 | H21 | 119.3° | 120.8° |
| N23 | C24 | C25 | 123.1° | 121.7° |
| N23 | C24 | H19 | 118.5° | 119.2° |
| C25 | C24 | H19 | 118.4° | 119.1° |
| C24 | C25 | H20 | 121.0° | 120.0° |
| H4 | C16 | H5 | 109.5° | 109.4° |
| H4 | C16 | H6 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.4° |
| H11 | C19 | H12 | 109.5° | 110.5° |
| H13 | C20 | H14 | 109.5° | 110.8° |
| H15 | C21 | H16 | 109.5° | 110.6° |
| H17 | C22 | H18 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | O13 | C12 | C17 | 180.0° | 180.0° |
| N14 | O13 | C12 | C07 | 0.0° | 0.0° |
| O13 | N14 | C15 | C16 | 179.6° | 180.0° |
| O13 | N14 | C15 | C07 | 0.1° | 0.4° |
| C12 | O13 | N14 | C15 | 0.0° | 0.2° |
| O13 | C12 | C17 | C07 | 180.0° | 180.0° |
| O13 | C12 | C07 | C15 | 0.0° | 0.2° |
| O13 | C12 | C07 | C03 | 179.5° | 179.9° |
| O13 | C12 | C17 | H7 | 0.0° | 90.0° |
| O13 | C12 | C17 | H8 | 120.0° | 30.0° |
| O13 | C12 | C17 | H9 | 120.0° | 150.0° |
| N14 | C15 | C07 | C12 | 0.1° | 0.4° |
| N14 | C15 | C16 | C07 | 179.6° | 179.6° |
| N14 | C15 | C07 | C03 | 179.5° | 179.9° |
| N14 | C15 | C16 | H4 | 0.0° | 90.0° |
| N14 | C15 | C16 | H5 | 120.0° | 150.1° |
| N14 | C15 | C16 | H6 | 120.0° | 30.1° |
| C17 | C12 | C07 | C15 | 180.0° | 179.8° |
| C17 | C12 | C07 | C03 | 0.4° | 0.1° |
| C12 | C17 | H7 | H8 | 120.0° | 120.0° |
| C12 | C17 | H7 | H9 | 120.0° | 120.0° |
| C12 | C17 | H8 | H9 | 120.0° | 120.0° |
| C12 | C07 | C15 | C16 | 179.6° | 180.0° |
| C12 | C07 | C15 | C03 | 179.5° | 179.7° |
| C12 | C07 | C03 | C04 | 47.9° | 115.0° |
| C12 | C07 | C03 | C02 | 132.4° | 65.1° |
| C07 | C12 | C17 | H7 | 180.0° | 90.0° |
| C07 | C12 | C17 | H8 | 60.0° | 150.0° |
| C07 | C12 | C17 | H9 | 60.0° | 30.0° |
| C16 | C15 | C07 | C03 | 0.9° | 0.3° |
| C15 | C16 | H4 | H5 | 120.0° | 120.0° |
| C15 | C16 | H4 | H6 | 120.0° | 120.0° |
| C15 | C16 | H5 | H6 | 120.0° | 120.0° |
| C15 | C07 | C03 | C04 | 131.5° | 64.7° |
| C15 | C07 | C03 | C02 | 48.1° | 115.3° |
| C07 | C15 | C16 | H4 | 179.6° | 90.4° |
| C07 | C15 | C16 | H5 | 60.4° | 29.6° |
| C07 | C15 | C16 | H6 | 59.6° | 149.6° |
| C07 | C03 | C04 | C02 | 179.6° | 180.0° |
| C07 | C03 | C04 | C05 | 179.8° | 179.9° |
| C07 | C03 | C02 | C01 | 179.6° | 180.0° |
| C07 | C03 | C02 | H1 | 0.3° | 0.0° |
| C07 | C03 | C04 | H2 | 0.2° | 0.1° |
| O11 | S08 | N09 | C18 | 51.8° | 178.3° |
| O11 | S08 | C05 | C04 | 3.7° | 130.4° |
| O11 | S08 | N09 | C05 | 117.6° | 113.5° |
| O11 | S08 | N09 | O10 | 129.7° | 133.0° |
| O11 | S08 | C05 | O10 | 128.3° | 133.0° |
| O11 | S08 | C05 | C06 | 177.5° | 49.8° |
| O11 | S08 | N09 | H3 | 173.4° | 1.8° |
| C20 | C19 | C18 | H11 | 119.4° | 118.7° |
| C20 | C19 | C18 | H12 | 119.4° | 118.7° |
| C19 | C20 | C21 | H13 | 119.5° | 118.3° |
| C19 | C20 | C21 | H14 | 119.5° | 118.3° |
| C19 | C20 | C21 | C22 | 31.0° | 38.0° |
| C20 | C19 | C18 | C22 | 19.1° | 23.6° |
| C20 | C19 | C18 | N09 | 135.4° | 95.7° |
| C20 | C19 | C18 | H10 | 100.9° | 142.9° |
| C20 | C19 | H11 | H12 | 121.8° | 122.7° |
| C19 | C20 | H13 | H14 | 121.6° | 123.3° |
| C19 | C20 | C21 | H15 | 87.9° | 80.7° |
| C19 | C20 | C21 | H16 | 150.0° | 156.6° |
| C18 | C19 | C20 | C21 | 7.4° | 38.0° |
| C19 | C18 | C22 | C21 | 38.3° | 0.0° |
| C19 | C18 | C22 | N09 | 116.5° | 119.3° |
| C19 | C18 | C22 | H10 | 119.9° | 119.3° |
| C19 | C18 | N09 | H10 | 123.2° | 121.5° |
| C19 | C18 | N09 | S08 | 140.4° | 98.6° |
| C19 | C18 | N09 | H3 | 98.0° | 81.3° |
| C18 | C19 | H11 | H12 | 121.8° | 122.5° |
| C18 | C19 | C20 | H13 | 126.9° | 156.3° |
| C18 | C19 | C20 | H14 | 112.1° | 80.4° |
| C19 | C18 | C22 | H17 | 157.1° | 119.3° |
| C19 | C18 | C22 | H18 | 80.6° | 119.3° |
| C20 | C21 | C22 | H15 | 118.9° | 118.7° |
| C20 | C21 | C22 | H16 | 119.0° | 118.6° |
| C20 | C21 | C22 | C18 | 42.6° | 23.6° |
| C21 | C20 | C19 | H11 | 126.7° | 80.7° |
| C21 | C20 | C19 | H12 | 112.0° | 156.6° |
| C21 | C20 | H13 | H14 | 121.5° | 123.4° |
| C20 | C21 | H15 | H16 | 123.0° | 122.6° |
| C20 | C21 | C22 | H17 | 161.4° | 95.6° |
| C20 | C21 | C22 | H18 | 76.2° | 143.0° |
| C21 | C22 | C18 | H17 | 118.8° | 119.3° |
| C21 | C22 | C18 | H18 | 118.8° | 119.3° |
| C21 | C22 | C18 | N09 | 154.8° | 119.3° |
| C21 | C22 | C18 | H10 | 81.6° | 119.3° |
| C22 | C21 | C20 | H13 | 150.5° | 156.3° |
| C22 | C21 | C20 | H14 | 88.4° | 80.3° |
| C22 | C21 | H15 | H16 | 123.1° | 122.6° |
| C21 | C22 | H17 | H18 | 123.3° | 121.4° |
| C22 | C18 | N09 | H10 | 123.1° | 121.3° |
| C22 | C18 | N09 | S08 | 106.0° | 144.2° |
| C22 | C18 | N09 | H3 | 15.7° | 35.8° |
| C22 | C18 | C19 | H11 | 100.3° | 95.1° |
| C22 | C18 | C19 | H12 | 138.5° | 142.3° |
| C18 | C22 | C21 | H15 | 76.3° | 95.0° |
| C18 | C22 | C21 | H16 | 161.6° | 142.3° |
| C18 | C22 | H17 | H18 | 123.3° | 121.4° |
| C18 | N09 | S08 | H3 | 121.7° | 179.9° |
| C18 | N09 | S08 | C05 | 65.9° | 64.8° |
| C18 | N09 | S08 | O10 | 178.6° | 48.8° |
| N09 | C18 | C19 | H11 | 16.0° | 145.6° |
| N09 | C18 | C19 | H12 | 105.2° | 23.0° |
| N09 | C18 | C22 | H17 | 86.3° | 0.0° |
| N09 | C18 | C22 | H18 | 36.0° | 121.4° |
| C03 | C04 | C05 | H2 | 180.0° | 179.8° |
| C03 | C04 | C05 | S08 | 179.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C04 | C03 | C02 | C01 | 0.0° | 0.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.1° |
| C04 | C05 | S08 | N09 | 121.5° | 116.1° |
| C04 | C05 | S08 | C06 | 178.8° | 179.8° |
| C04 | C05 | S08 | O10 | 124.6° | 2.6° |
| C04 | C05 | C06 | C01 | 0.6° | 0.4° |
| C04 | C05 | C06 | C26 | 179.9° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.4° | 0.3° |
| C03 | C02 | C01 | N23 | 179.8° | 179.9° |
| C02 | C03 | C04 | H2 | 179.9° | 179.9° |
| N09 | S08 | C05 | O10 | 113.9° | 113.5° |
| N09 | S08 | C05 | C06 | 59.7° | 63.7° |
| S08 | N09 | C18 | H10 | 17.1° | 22.9° |
| S08 | C05 | C06 | C01 | 179.4° | 179.8° |
| S08 | C05 | C06 | C26 | 1.3° | 0.2° |
| S08 | C05 | C04 | H2 | 0.9° | 0.1° |
| C05 | S08 | N09 | H3 | 55.8° | 115.3° |
| O10 | S08 | C05 | C06 | 54.2° | 177.2° |
| O10 | S08 | N09 | H3 | 56.9° | 131.2° |
| C05 | C06 | C01 | C02 | 0.8° | 0.5° |
| C05 | C06 | C01 | C26 | 179.3° | 179.6° |
| C05 | C06 | C01 | N23 | 179.5° | 179.7° |
| C05 | C06 | C26 | C25 | 179.6° | 179.4° |
| C06 | C05 | C04 | H2 | 179.8° | 179.7° |
| C05 | C06 | C26 | H21 | 0.4° | 0.0° |
| C02 | C01 | C06 | N23 | 179.7° | 179.8° |
| C02 | C01 | C06 | C26 | 179.9° | 180.0° |
| C02 | C01 | N23 | C24 | 179.8° | 180.0° |
| C01 | C06 | C26 | C25 | 0.3° | 0.1° |
| C06 | C01 | N23 | C24 | 0.0° | 0.2° |
| C06 | C01 | C02 | H1 | 179.6° | 179.7° |
| C01 | C06 | C26 | H21 | 179.7° | 179.6° |
| C26 | C06 | C01 | N23 | 0.2° | 0.2° |
| C06 | C26 | C25 | H21 | 180.0° | 179.4° |
| C06 | C26 | C25 | C24 | 0.3° | 0.4° |
| C06 | C26 | C25 | H20 | 179.7° | 180.0° |
| C01 | N23 | C24 | C25 | 0.0° | 0.2° |
| N23 | C01 | C02 | H1 | 0.2° | 0.1° |
| C01 | N23 | C24 | H19 | 180.0° | 180.0° |
| C26 | C25 | C24 | N23 | 0.2° | 0.5° |
| C26 | C25 | C24 | H20 | 180.0° | 179.6° |
| C26 | C25 | C24 | H19 | 179.9° | 179.7° |
| N23 | C24 | C25 | H19 | 180.0° | 179.9° |
| N23 | C24 | C25 | H20 | 179.9° | 179.9° |
| C24 | C25 | C26 | H21 | 179.7° | 179.9° |
| H3 | N09 | C18 | H10 | 138.8° | 157.2° |
| H4 | C16 | H5 | H6 | 120.0° | 120.0° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H10 | C18 | C19 | H11 | 139.8° | 24.2° |
| H10 | C18 | C19 | H12 | 18.5° | 98.4° |
| H10 | C18 | C22 | H17 | 37.3° | 121.4° |
| H10 | C18 | C22 | H18 | 159.6° | 0.0° |
| H11 | C19 | C20 | H13 | 113.7° | 37.6° |
| H11 | C19 | C20 | H14 | 7.3° | 160.9° |
| H12 | C19 | C20 | H13 | 7.5° | 85.1° |
| H12 | C19 | C20 | H14 | 128.5° | 38.3° |
| H13 | C20 | C21 | H15 | 31.6° | 37.6° |
| H13 | C20 | C21 | H16 | 90.5° | 85.1° |
| H14 | C20 | C21 | H15 | 152.6° | 160.9° |
| H14 | C20 | C21 | H16 | 30.5° | 38.3° |
| H15 | C21 | C22 | H17 | 42.5° | 145.7° |
| H15 | C21 | C22 | H18 | 164.8° | 24.3° |
| H16 | C21 | C22 | H17 | 79.6° | 23.0° |
| H16 | C21 | C22 | H18 | 42.7° | 98.4° |
| H19 | C24 | C25 | H20 | 0.1° | 0.0° |
| H20 | C25 | C26 | H21 | 0.3° | 0.5° |
