JVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O21 | sing | 1.43Å | 1.40Å | |
| O21 | C20 | sing | 1.36Å | 1.40Å | |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.54Å | 1.51Å | |
| C15 | C14 | sing | 1.54Å | 1.52Å | |
| C16 | C12 | sing | 1.51Å | 1.54Å | |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.33Å | 1.32Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | N04 | sing | 1.41Å | 1.46Å | |
| N11 | C07 | doub | 1.32Å | 1.32Å | Aromatic |
| C24 | N25 | sing | 1.40Å | 1.48Å | |
| C05 | N04 | sing | 1.39Å | 1.46Å | |
| C05 | N06 | doub | 1.33Å | 1.32Å | Aromatic |
| C07 | N06 | sing | 1.32Å | 1.33Å | Aromatic |
| C07 | N08 | sing | 1.38Å | 1.38Å | |
| N04 | C03 | sing | 1.47Å | 1.42Å | |
| N08 | C09 | sing | 1.47Å | 1.45Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| N25 | C02 | sing | 1.35Å | 1.44Å | |
| C03 | C02 | sing | 1.51Å | 1.56Å | |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C09 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| N08 | H20 | sing | 0.97Å | 1.00Å | |
| N25 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O21 | C20 | 113.2° | 117.0° |
| O21 | C22 | H16 | 109.5° | 109.5° |
| O21 | C22 | H17 | 109.5° | 109.4° |
| O21 | C22 | H18 | 109.5° | 109.5° |
| O21 | C20 | C19 | 120.1° | 119.9° |
| O21 | C20 | C23 | 120.1° | 119.9° |
| C20 | C19 | C18 | 120.8° | 120.1° |
| C19 | C20 | C23 | 119.8° | 120.3° |
| C20 | C19 | H15 | 119.6° | 120.0° |
| C19 | C18 | C17 | 119.3° | 119.8° |
| C19 | C18 | H14 | 120.3° | 120.1° |
| C18 | C19 | H15 | 119.6° | 119.9° |
| C20 | C23 | C24 | 118.9° | 119.8° |
| C20 | C23 | H19 | 120.5° | 120.1° |
| C16 | C15 | C14 | 105.8° | 102.4° |
| C15 | C16 | C12 | 106.5° | 105.2° |
| C16 | C15 | H10 | 110.4° | 110.8° |
| C16 | C15 | H11 | 110.4° | 110.9° |
| C15 | C16 | H12 | 110.2° | 110.3° |
| C15 | C16 | H13 | 110.2° | 110.3° |
| C15 | C14 | C13 | 106.5° | 105.1° |
| C15 | C14 | H8 | 110.2° | 110.3° |
| C15 | C14 | H9 | 110.2° | 110.3° |
| C14 | C15 | H10 | 110.4° | 110.8° |
| C14 | C15 | H11 | 110.4° | 110.8° |
| C16 | C12 | C13 | 110.0° | 109.8° |
| C16 | C12 | N11 | 129.7° | 131.1° |
| C12 | C16 | H12 | 110.2° | 110.3° |
| C12 | C16 | H13 | 110.2° | 110.3° |
| C18 | C17 | C24 | 119.5° | 120.3° |
| C18 | C17 | N04 | 121.4° | 121.0° |
| C17 | C18 | H14 | 120.4° | 120.1° |
| C14 | C13 | C12 | 108.7° | 109.9° |
| C14 | C13 | C05 | 133.7° | 131.4° |
| C13 | C14 | H8 | 110.2° | 110.3° |
| C13 | C14 | H9 | 110.2° | 110.3° |
| C13 | C12 | N11 | 120.3° | 119.1° |
| C12 | C13 | C05 | 117.6° | 118.7° |
| C12 | N11 | C07 | 119.5° | 120.9° |
| C23 | C24 | C17 | 121.6° | 119.8° |
| C23 | C24 | N25 | 119.4° | 120.6° |
| C24 | C23 | H19 | 120.5° | 120.2° |
| C13 | C05 | N04 | 122.3° | 120.5° |
| C13 | C05 | N06 | 119.4° | 119.0° |
| C24 | C17 | N04 | 119.1° | 118.7° |
| C17 | C24 | N25 | 119.0° | 119.6° |
| C17 | N04 | C05 | 121.4° | 121.1° |
| C17 | N04 | C03 | 118.0° | 117.8° |
| N11 | C07 | N06 | 122.9° | 121.7° |
| N11 | C07 | N08 | 118.0° | 119.1° |
| C24 | N25 | C02 | 120.6° | 120.7° |
| C24 | N25 | H21 | 119.7° | 119.6° |
| N04 | C05 | N06 | 118.4° | 120.5° |
| C05 | N04 | C03 | 117.9° | 121.1° |
| C05 | N06 | C07 | 120.3° | 120.5° |
| N06 | C07 | N08 | 119.0° | 119.2° |
| C07 | N08 | C09 | 118.1° | 120.0° |
| C07 | N08 | H20 | 107.2° | 120.0° |
| N04 | C03 | C02 | 112.2° | 109.0° |
| N04 | C03 | H1 | 108.8° | 109.5° |
| N04 | C03 | H2 | 108.8° | 109.6° |
| N08 | C09 | C10 | 108.0° | 109.4° |
| N08 | C09 | H3 | 109.8° | 109.4° |
| N08 | C09 | H4 | 109.8° | 109.4° |
| C09 | N08 | H20 | 107.3° | 120.1° |
| C10 | C09 | H3 | 109.9° | 109.5° |
| C10 | C09 | H4 | 109.8° | 109.5° |
| C09 | C10 | H5 | 109.5° | 109.5° |
| C09 | C10 | H6 | 109.5° | 109.5° |
| C09 | C10 | H7 | 109.5° | 109.4° |
| N25 | C02 | C03 | 115.7° | 120.8° |
| N25 | C02 | O01 | 120.9° | 119.5° |
| C02 | N25 | H21 | 119.7° | 119.7° |
| C03 | C02 | O01 | 123.4° | 119.6° |
| C02 | C03 | H1 | 108.8° | 109.6° |
| C02 | C03 | H2 | 108.8° | 109.5° |
| H1 | C03 | H2 | 109.5° | 109.6° |
| H3 | C09 | H4 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.4° | 109.5° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H8 | C14 | H9 | 109.5° | 110.3° |
| H10 | C15 | H11 | 109.5° | 110.9° |
| H12 | C16 | H13 | 109.5° | 110.4° |
| H16 | C22 | H17 | 109.5° | 109.4° |
| H16 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O21 | C20 | C19 | 10.5° | 0.0° |
| C22 | O21 | C20 | C23 | 169.6° | 180.0° |
| O21 | C22 | H16 | H17 | 120.0° | 119.9° |
| O21 | C22 | H16 | H18 | 120.0° | 120.0° |
| O21 | C22 | H17 | H18 | 120.0° | 120.0° |
| O21 | C20 | C19 | C23 | 179.9° | 179.9° |
| O21 | C20 | C19 | C18 | 179.9° | 179.9° |
| O21 | C20 | C23 | C24 | 179.6° | 180.0° |
| O21 | C20 | C19 | H15 | 0.0° | 0.2° |
| C20 | O21 | C22 | H16 | 180.0° | 59.9° |
| C20 | O21 | C22 | H17 | 60.0° | 60.0° |
| C20 | O21 | C22 | H18 | 60.0° | 180.0° |
| O21 | C20 | C23 | H19 | 0.4° | 0.0° |
| C20 | C19 | C18 | H15 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C20 | C23 | C24 | 0.5° | 0.1° |
| C20 | C19 | C18 | H14 | 179.9° | 180.0° |
| C19 | C20 | C23 | H19 | 179.5° | 179.9° |
| C18 | C19 | C20 | C23 | 0.2° | 0.0° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | C24 | 0.5° | 0.1° |
| C19 | C18 | C17 | N04 | 179.5° | 180.0° |
| C20 | C23 | C24 | H19 | 180.0° | 180.0° |
| C20 | C23 | C24 | C17 | 0.9° | 0.2° |
| C20 | C23 | C24 | N25 | 179.2° | 179.5° |
| C23 | C20 | C19 | H15 | 179.8° | 179.9° |
| C16 | C15 | C14 | H10 | 119.4° | 118.2° |
| C16 | C15 | C14 | H11 | 119.4° | 118.3° |
| C15 | C16 | C12 | H12 | 119.5° | 118.9° |
| C15 | C16 | C12 | H13 | 119.5° | 118.9° |
| C16 | C15 | C14 | C13 | 15.0° | 26.1° |
| C15 | C16 | C12 | C13 | 9.9° | 17.0° |
| C15 | C16 | C12 | N11 | 169.8° | 162.9° |
| C16 | C15 | C14 | H8 | 134.6° | 145.0° |
| C16 | C15 | C14 | H9 | 104.5° | 92.9° |
| C16 | C15 | H10 | H11 | 121.7° | 123.6° |
| C15 | C16 | H12 | H13 | 121.4° | 122.2° |
| C14 | C15 | C16 | C12 | 15.2° | 26.1° |
| C15 | C14 | C13 | H8 | 119.6° | 118.9° |
| C15 | C14 | C13 | H9 | 119.6° | 119.0° |
| C15 | C14 | C13 | C12 | 9.3° | 17.0° |
| C15 | C14 | C13 | C05 | 170.0° | 163.0° |
| C15 | C14 | H8 | H9 | 121.4° | 122.1° |
| C14 | C15 | H10 | H11 | 121.7° | 123.5° |
| C14 | C15 | C16 | H12 | 104.3° | 92.8° |
| C14 | C15 | C16 | H13 | 134.7° | 145.0° |
| C16 | C12 | C13 | C14 | 0.3° | 0.0° |
| C16 | C12 | C13 | N11 | 179.7° | 180.0° |
| C16 | C12 | C13 | C05 | 179.7° | 180.0° |
| C16 | C12 | N11 | C07 | 179.5° | 179.7° |
| C12 | C16 | C15 | H10 | 104.2° | 92.1° |
| C12 | C16 | C15 | H11 | 134.6° | 144.3° |
| C12 | C16 | H12 | H13 | 121.3° | 122.1° |
| C18 | C17 | C24 | C23 | 0.9° | 0.2° |
| C18 | C17 | C24 | N04 | 180.0° | 179.9° |
| C18 | C17 | C24 | N25 | 179.2° | 179.5° |
| C18 | C17 | N04 | C05 | 51.1° | 29.4° |
| C18 | C17 | N04 | C03 | 148.1° | 150.6° |
| C17 | C18 | C19 | H15 | 179.9° | 179.9° |
| C14 | C13 | C12 | C05 | 179.4° | 180.0° |
| C14 | C13 | C12 | N11 | 179.4° | 180.0° |
| C14 | C13 | C05 | N04 | 0.8° | 0.0° |
| C14 | C13 | C05 | N06 | 178.8° | 179.7° |
| C13 | C14 | H8 | H9 | 121.3° | 122.2° |
| C13 | C14 | C15 | H10 | 104.4° | 92.2° |
| C13 | C14 | C15 | H11 | 134.5° | 144.3° |
| C13 | C12 | N11 | C07 | 0.1° | 0.2° |
| C12 | C13 | C05 | N04 | 179.9° | 180.0° |
| C12 | C13 | C05 | N06 | 0.4° | 0.3° |
| C12 | C13 | C14 | H8 | 128.9° | 135.9° |
| C12 | C13 | C14 | H9 | 110.2° | 101.9° |
| C13 | C12 | C16 | H12 | 109.7° | 101.9° |
| C13 | C12 | C16 | H13 | 129.4° | 135.9° |
| N11 | C12 | C13 | C05 | 0.0° | 0.1° |
| C12 | N11 | C07 | N06 | 0.1° | 0.3° |
| C12 | N11 | C07 | N08 | 180.0° | 179.7° |
| N11 | C12 | C16 | H12 | 70.7° | 78.2° |
| N11 | C12 | C16 | H13 | 50.3° | 44.0° |
| C23 | C24 | C17 | N25 | 178.3° | 179.7° |
| C23 | C24 | C17 | N04 | 179.1° | 179.9° |
| C23 | C24 | N25 | C02 | 166.2° | 166.0° |
| C23 | C24 | N25 | H21 | 13.8° | 14.0° |
| C13 | C05 | N04 | C17 | 34.0° | 172.6° |
| C13 | C05 | N04 | N06 | 179.7° | 179.8° |
| C13 | C05 | N06 | C07 | 0.7° | 0.2° |
| C13 | C05 | N04 | C03 | 126.8° | 7.4° |
| C05 | C13 | C14 | H8 | 50.4° | 44.1° |
| C05 | C13 | C14 | H9 | 70.5° | 78.0° |
| C24 | C17 | N04 | C05 | 128.9° | 150.5° |
| C24 | C17 | N04 | C03 | 31.9° | 29.4° |
| C17 | C24 | N25 | C02 | 15.5° | 14.3° |
| C24 | C17 | C18 | H14 | 179.5° | 179.9° |
| C17 | C24 | C23 | H19 | 179.1° | 179.8° |
| C17 | C24 | N25 | H21 | 164.5° | 165.7° |
| N04 | C17 | C24 | N25 | 0.8° | 0.5° |
| C17 | N04 | C05 | C03 | 160.8° | 180.0° |
| C17 | N04 | C05 | N06 | 146.3° | 7.1° |
| C17 | N04 | C03 | C02 | 46.2° | 42.0° |
| C17 | N04 | C03 | H1 | 74.2° | 77.9° |
| C17 | N04 | C03 | H2 | 166.6° | 161.9° |
| N04 | C17 | C18 | H14 | 0.5° | 0.1° |
| N11 | C07 | N06 | C05 | 0.5° | 0.1° |
| N11 | C07 | N06 | N08 | 179.9° | 179.9° |
| N11 | C07 | N08 | C09 | 176.0° | 180.0° |
| N11 | C07 | N08 | H20 | 54.7° | 0.0° |
| C24 | N25 | C02 | H21 | 180.0° | 180.0° |
| C24 | N25 | C02 | C03 | 0.6° | 2.1° |
| C24 | N25 | C02 | O01 | 178.7° | 177.6° |
| N25 | C24 | C23 | H19 | 0.8° | 0.5° |
| N04 | C05 | N06 | C07 | 179.6° | 180.0° |
| C05 | N04 | C03 | C02 | 115.3° | 138.0° |
| C05 | N04 | C03 | H1 | 124.3° | 102.1° |
| C05 | N04 | C03 | H2 | 5.1° | 18.1° |
| C05 | N06 | C07 | N08 | 179.5° | 180.0° |
| N06 | C05 | N04 | C03 | 52.9° | 172.8° |
| N06 | C07 | N08 | C09 | 4.1° | 0.1° |
| N06 | C07 | N08 | H20 | 125.3° | 179.9° |
| C07 | N08 | C09 | H20 | 121.2° | 180.0° |
| C07 | N08 | C09 | C10 | 130.6° | 180.0° |
| C07 | N08 | C09 | H3 | 109.6° | 59.9° |
| C07 | N08 | C09 | H4 | 10.8° | 60.0° |
| N04 | C03 | C02 | N25 | 30.3° | 28.8° |
| N04 | C03 | C02 | H1 | 120.4° | 119.9° |
| N04 | C03 | C02 | H2 | 120.4° | 119.9° |
| N04 | C03 | C02 | O01 | 149.0° | 150.8° |
| N04 | C03 | H1 | H2 | 118.8° | 120.2° |
| N08 | C09 | C10 | H3 | 119.8° | 120.0° |
| N08 | C09 | C10 | H4 | 119.7° | 119.9° |
| N08 | C09 | H3 | H4 | 120.7° | 119.9° |
| N08 | C09 | C10 | H5 | 180.0° | 60.0° |
| N08 | C09 | C10 | H6 | 60.0° | 60.0° |
| N08 | C09 | C10 | H7 | 60.0° | 180.0° |
| C10 | C09 | H3 | H4 | 120.7° | 120.1° |
| C09 | C10 | H5 | H6 | 120.0° | 120.1° |
| C09 | C10 | H5 | H7 | 120.0° | 120.0° |
| C09 | C10 | H6 | H7 | 120.0° | 120.0° |
| C10 | C09 | N08 | H20 | 9.4° | 0.0° |
| N25 | C02 | C03 | O01 | 179.3° | 179.7° |
| N25 | C02 | C03 | H1 | 90.1° | 91.0° |
| N25 | C02 | C03 | H2 | 150.7° | 148.8° |
| C02 | C03 | H1 | H2 | 118.8° | 120.2° |
| C03 | C02 | N25 | H21 | 179.4° | 177.9° |
| O01 | C02 | C03 | H1 | 90.6° | 89.3° |
| O01 | C02 | C03 | H2 | 28.6° | 30.9° |
| O01 | C02 | N25 | H21 | 1.3° | 2.4° |
| H3 | C09 | C10 | H5 | 60.2° | 60.0° |
| H3 | C09 | C10 | H6 | 179.8° | 180.0° |
| H3 | C09 | C10 | H7 | 59.8° | 60.0° |
| H3 | C09 | N08 | H20 | 129.2° | 120.1° |
| H4 | C09 | C10 | H5 | 60.3° | 180.0° |
| H4 | C09 | C10 | H6 | 59.7° | 59.9° |
| H4 | C09 | C10 | H7 | 179.8° | 60.0° |
| H4 | C09 | N08 | H20 | 110.4° | 120.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H8 | C14 | C15 | H10 | 15.2° | 26.8° |
| H8 | C14 | C15 | H11 | 106.0° | 96.7° |
| H9 | C14 | C15 | H10 | 136.1° | 148.9° |
| H9 | C14 | C15 | H11 | 14.9° | 25.4° |
| H10 | C15 | C16 | H12 | 136.3° | 149.0° |
| H10 | C15 | C16 | H13 | 15.3° | 26.8° |
| H11 | C15 | C16 | H12 | 15.1° | 25.4° |
| H11 | C15 | C16 | H13 | 105.9° | 96.8° |
| H14 | C18 | C19 | H15 | 0.1° | 0.1° |
| H16 | C22 | H17 | H18 | 120.0° | 120.0° |
