VKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O1 | sing | 1.44Å | 1.41Å | |
| C15 | C13 | sing | 1.54Å | 1.55Å | |
| O1 | C16 | sing | 1.44Å | 1.42Å | |
| C10 | N5 | sing | 1.47Å | 1.46Å | |
| C10 | C14 | sing | 1.53Å | 1.54Å | |
| C11 | N5 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| N5 | C8 | sing | 1.39Å | 1.42Å | |
| C14 | C13 | sing | 1.52Å | 1.56Å | |
| C13 | C12 | sing | 1.52Å | 1.57Å | |
| C13 | C17 | sing | 1.54Å | 1.54Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C8 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | N6 | sing | 1.47Å | 1.48Å | |
| C1 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C9 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| C9 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N4 | sing | 1.39Å | 1.39Å | |
| C6 | S1 | sing | 1.76Å | 1.74Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.76Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N7 | sing | 1.39Å | 1.38Å | |
| C3 | CL1 | sing | 1.74Å | 1.72Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| N6 | H21 | sing | 1.01Å | 1.00Å | |
| N6 | H22 | sing | 1.01Å | 1.00Å | |
| N7 | H24 | sing | 0.97Å | 1.00Å | |
| N7 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C15 | C13 | 105.2° | 103.5° |
| C15 | O1 | C16 | 107.4° | 107.1° |
| O1 | C15 | H8 | 110.5° | 110.6° |
| O1 | C15 | H9 | 110.5° | 110.6° |
| C15 | C13 | C14 | 108.4° | 110.6° |
| C15 | C13 | C12 | 108.2° | 110.6° |
| C15 | C13 | C17 | 103.7° | 102.9° |
| C13 | C15 | H8 | 110.5° | 110.6° |
| C13 | C15 | H9 | 110.5° | 110.6° |
| O1 | C16 | C18 | 110.9° | 109.9° |
| O1 | C16 | C17 | 102.5° | 107.3° |
| O1 | C16 | H10 | 109.5° | 109.9° |
| N5 | C10 | C14 | 103.3° | 109.4° |
| C10 | N5 | C11 | 116.1° | 111.4° |
| C10 | N5 | C8 | 119.4° | 111.0° |
| N5 | C10 | H19 | 111.0° | 109.5° |
| N5 | C10 | H20 | 111.0° | 109.5° |
| C10 | C14 | C13 | 111.5° | 109.4° |
| C10 | C14 | H6 | 109.0° | 109.5° |
| C10 | C14 | H7 | 109.0° | 109.5° |
| C14 | C10 | H19 | 111.0° | 109.4° |
| C14 | C10 | H20 | 111.0° | 109.5° |
| N5 | C11 | C12 | 106.0° | 109.4° |
| C11 | N5 | C8 | 122.6° | 111.0° |
| N5 | C11 | H2 | 110.3° | 109.5° |
| N5 | C11 | H3 | 110.3° | 109.5° |
| C11 | C12 | C13 | 113.6° | 109.4° |
| C12 | C11 | H2 | 110.3° | 109.5° |
| C12 | C11 | H3 | 110.3° | 109.4° |
| C11 | C12 | H4 | 108.4° | 109.5° |
| C11 | C12 | H5 | 108.5° | 109.4° |
| N5 | C8 | C7 | 122.1° | 119.9° |
| N5 | C8 | N3 | 117.3° | 120.0° |
| C14 | C13 | C12 | 111.9° | 111.1° |
| C14 | C13 | C17 | 115.9° | 110.6° |
| C13 | C14 | H6 | 109.0° | 109.5° |
| C13 | C14 | H7 | 109.0° | 109.5° |
| C12 | C13 | C17 | 108.1° | 110.6° |
| C13 | C12 | H4 | 108.4° | 109.5° |
| C13 | C12 | H5 | 108.4° | 109.5° |
| C13 | C17 | C16 | 102.1° | 104.0° |
| C13 | C17 | N6 | 114.9° | 110.5° |
| C13 | C17 | H11 | 108.5° | 110.5° |
| C18 | C16 | C17 | 117.6° | 109.8° |
| C18 | C16 | H10 | 108.0° | 109.8° |
| C16 | C18 | H12 | 109.5° | 109.5° |
| C16 | C18 | H13 | 109.5° | 109.5° |
| C16 | C18 | H14 | 109.4° | 109.5° |
| C16 | C17 | N6 | 113.2° | 110.5° |
| C17 | C16 | H10 | 108.0° | 110.0° |
| C16 | C17 | H11 | 108.7° | 110.5° |
| C7 | C8 | N3 | 120.2° | 120.1° |
| C8 | C7 | N2 | 123.6° | 120.1° |
| C8 | C7 | H16 | 118.2° | 120.0° |
| C8 | N3 | C9 | 117.6° | 119.9° |
| C7 | N2 | C6 | 114.1° | 120.1° |
| N2 | C7 | H16 | 118.2° | 119.9° |
| N6 | C17 | H11 | 109.2° | 110.6° |
| C17 | N6 | H21 | 109.5° | 111.0° |
| C17 | N6 | H22 | 109.5° | 111.1° |
| C5 | C1 | N1 | 123.0° | 120.9° |
| C1 | C5 | C4 | 118.4° | 119.2° |
| C5 | C1 | H1 | 118.5° | 119.5° |
| C1 | C5 | H15 | 120.8° | 120.3° |
| C1 | N1 | C2 | 117.7° | 121.9° |
| N1 | C1 | H1 | 118.5° | 119.6° |
| N3 | C9 | C6 | 120.5° | 119.8° |
| N3 | C9 | N4 | 115.5° | 120.1° |
| C5 | C4 | C3 | 118.5° | 118.3° |
| C5 | C4 | S1 | 123.2° | 120.8° |
| C4 | C5 | H15 | 120.8° | 120.4° |
| N2 | C6 | C9 | 124.0° | 119.9° |
| N2 | C6 | S1 | 115.0° | 120.1° |
| N1 | C2 | C3 | 123.6° | 120.6° |
| N1 | C2 | N7 | 116.7° | 119.7° |
| C6 | C9 | N4 | 124.0° | 120.1° |
| C9 | C6 | S1 | 120.8° | 120.0° |
| C9 | N4 | H17 | 109.5° | 120.0° |
| C9 | N4 | H18 | 109.4° | 119.9° |
| C6 | S1 | C4 | 102.8° | 103.0° |
| C3 | C4 | S1 | 118.3° | 120.8° |
| C4 | C3 | C2 | 118.4° | 119.0° |
| C4 | C3 | CL1 | 120.6° | 120.5° |
| C3 | C2 | N7 | 119.6° | 119.6° |
| C2 | C3 | CL1 | 120.9° | 120.5° |
| C2 | N7 | H24 | 109.5° | 120.1° |
| C2 | N7 | H25 | 109.5° | 120.0° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 110.7° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.4° |
| H17 | N4 | H18 | 109.5° | 120.0° |
| H19 | C10 | H20 | 109.4° | 109.5° |
| H21 | N6 | H22 | 109.5° | 111.0° |
| H24 | N7 | H25 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C15 | C13 | H8 | 119.3° | 118.5° |
| O1 | C15 | C13 | H9 | 119.3° | 118.5° |
| O1 | C15 | C13 | C14 | 115.7° | 82.1° |
| O1 | C15 | C13 | C12 | 122.8° | 154.3° |
| O1 | C15 | C13 | C17 | 8.1° | 36.1° |
| C15 | O1 | C16 | C18 | 171.7° | 145.6° |
| C15 | O1 | C16 | C17 | 45.3° | 26.3° |
| O1 | C15 | H8 | H9 | 121.9° | 123.0° |
| C15 | O1 | C16 | H10 | 69.2° | 93.4° |
| C13 | C15 | O1 | C16 | 33.6° | 39.2° |
| C15 | C13 | C14 | C10 | 69.7° | 178.9° |
| C15 | C13 | C12 | C11 | 75.7° | 178.8° |
| C15 | C13 | C14 | C12 | 119.3° | 123.3° |
| C15 | C13 | C14 | C17 | 116.1° | 113.4° |
| C15 | C13 | C12 | C17 | 111.8° | 113.4° |
| C15 | C13 | C17 | C16 | 17.5° | 20.1° |
| C15 | C13 | C17 | N6 | 105.4° | 138.8° |
| C15 | C13 | C12 | H4 | 163.7° | 61.2° |
| C15 | C13 | C12 | H5 | 44.9° | 58.9° |
| C15 | C13 | C14 | H6 | 50.6° | 61.1° |
| C15 | C13 | C14 | H7 | 170.0° | 58.9° |
| C13 | C15 | H8 | H9 | 122.0° | 123.0° |
| C15 | C13 | C17 | H11 | 132.1° | 98.5° |
| O1 | C16 | C17 | C13 | 37.3° | 2.5° |
| O1 | C16 | C18 | C17 | 117.5° | 117.8° |
| O1 | C16 | C18 | H10 | 120.0° | 121.0° |
| O1 | C16 | C17 | H10 | 115.6° | 119.6° |
| O1 | C16 | C17 | N6 | 86.7° | 116.1° |
| C16 | O1 | C15 | H8 | 152.9° | 157.7° |
| C16 | O1 | C15 | H9 | 85.8° | 79.3° |
| O1 | C16 | C17 | H11 | 151.8° | 121.1° |
| O1 | C16 | C18 | H12 | 180.0° | 58.5° |
| O1 | C16 | C18 | H13 | 60.0° | 178.5° |
| O1 | C16 | C18 | H14 | 60.0° | 61.5° |
| N5 | C10 | C14 | H19 | 119.0° | 119.9° |
| N5 | C10 | C14 | H20 | 119.0° | 120.0° |
| C10 | N5 | C11 | C8 | 164.5° | 124.2° |
| C10 | N5 | C11 | C12 | 66.4° | 62.3° |
| N5 | C10 | C14 | C13 | 59.2° | 57.8° |
| C10 | N5 | C8 | C7 | 14.4° | 55.6° |
| C10 | N5 | C8 | N3 | 158.4° | 124.4° |
| C10 | N5 | C11 | H2 | 174.1° | 177.6° |
| C10 | N5 | C11 | H3 | 53.0° | 57.6° |
| N5 | C10 | C14 | H6 | 179.5° | 177.8° |
| N5 | C10 | C14 | H7 | 61.1° | 62.2° |
| N5 | C10 | H19 | H20 | 122.8° | 120.0° |
| C14 | C10 | N5 | C11 | 72.1° | 62.3° |
| C14 | C10 | N5 | C8 | 92.9° | 173.5° |
| C10 | C14 | C13 | H6 | 120.3° | 120.0° |
| C10 | C14 | C13 | H7 | 120.3° | 120.0° |
| C10 | C14 | C13 | C12 | 49.5° | 55.6° |
| C10 | C14 | C13 | C17 | 174.2° | 67.7° |
| C10 | C14 | H6 | H7 | 119.1° | 120.0° |
| C14 | C10 | H19 | H20 | 122.8° | 120.1° |
| N5 | C11 | C12 | H2 | 119.4° | 120.0° |
| N5 | C11 | C12 | H3 | 119.4° | 120.0° |
| N5 | C11 | C12 | C13 | 48.0° | 57.8° |
| C11 | N5 | C8 | C7 | 178.4° | 180.0° |
| C11 | N5 | C8 | N3 | 5.6° | 0.0° |
| N5 | C11 | H2 | H3 | 121.6° | 120.1° |
| N5 | C11 | C12 | H4 | 72.5° | 177.8° |
| N5 | C11 | C12 | H5 | 168.7° | 62.1° |
| C11 | N5 | C10 | H19 | 46.9° | 57.6° |
| C11 | N5 | C10 | H20 | 168.9° | 177.7° |
| C12 | C11 | N5 | C8 | 98.1° | 173.5° |
| C11 | C12 | C13 | C14 | 43.6° | 55.6° |
| C11 | C12 | C13 | H4 | 120.6° | 120.0° |
| C11 | C12 | C13 | H5 | 120.6° | 119.9° |
| C11 | C12 | C13 | C17 | 172.5° | 67.8° |
| C12 | C11 | H2 | H3 | 121.6° | 120.0° |
| C11 | C12 | H4 | H5 | 118.2° | 120.0° |
| N5 | C8 | C7 | N3 | 172.6° | 180.0° |
| N5 | C8 | C7 | N2 | 175.9° | 180.0° |
| N5 | C8 | N3 | C9 | 176.0° | 179.8° |
| C8 | N5 | C11 | H2 | 21.3° | 53.5° |
| C8 | N5 | C11 | H3 | 142.4° | 66.6° |
| N5 | C8 | C7 | H16 | 4.1° | 0.0° |
| C8 | N5 | C10 | H19 | 148.0° | 66.6° |
| C8 | N5 | C10 | H20 | 26.1° | 53.5° |
| C14 | C13 | C12 | C17 | 128.9° | 123.3° |
| C14 | C13 | C17 | C16 | 136.1° | 98.0° |
| C14 | C13 | C17 | N6 | 13.2° | 20.6° |
| C14 | C13 | C12 | H4 | 77.0° | 175.6° |
| C14 | C13 | C12 | H5 | 164.2° | 64.3° |
| C13 | C14 | H6 | H7 | 119.1° | 120.0° |
| C14 | C13 | C15 | H8 | 3.6° | 36.4° |
| C14 | C13 | C15 | H9 | 125.0° | 159.4° |
| C14 | C13 | C17 | H11 | 109.3° | 143.3° |
| C13 | C14 | C10 | H19 | 59.8° | 62.2° |
| C13 | C14 | C10 | H20 | 178.3° | 177.8° |
| C12 | C13 | C17 | C16 | 97.3° | 138.3° |
| C12 | C13 | C17 | N6 | 139.8° | 103.0° |
| C13 | C12 | C11 | H2 | 167.5° | 177.8° |
| C13 | C12 | C11 | H3 | 71.4° | 62.2° |
| C13 | C12 | H4 | H5 | 118.1° | 120.1° |
| C12 | C13 | C14 | H6 | 169.8° | 175.6° |
| C12 | C13 | C14 | H7 | 70.8° | 64.4° |
| C12 | C13 | C15 | H8 | 117.9° | 87.1° |
| C12 | C13 | C15 | H9 | 3.5° | 35.8° |
| C12 | C13 | C17 | H11 | 17.3° | 19.7° |
| C13 | C17 | C16 | C18 | 159.3° | 121.9° |
| C13 | C17 | C16 | N6 | 124.1° | 118.6° |
| C13 | C17 | C16 | H11 | 114.5° | 118.6° |
| C13 | C17 | N6 | H11 | 122.1° | 122.7° |
| C17 | C13 | C12 | H4 | 51.9° | 52.2° |
| C17 | C13 | C12 | H5 | 66.9° | 172.3° |
| C17 | C13 | C14 | H6 | 65.5° | 52.3° |
| C17 | C13 | C14 | H7 | 53.9° | 172.3° |
| C17 | C13 | C15 | H8 | 127.4° | 154.6° |
| C17 | C13 | C15 | H9 | 111.2° | 82.4° |
| C13 | C17 | C16 | H10 | 78.2° | 117.1° |
| C13 | C17 | N6 | H21 | 180.0° | 180.0° |
| C13 | C17 | N6 | H22 | 60.0° | 56.0° |
| C18 | C16 | C17 | H10 | 122.5° | 121.0° |
| C18 | C16 | C17 | N6 | 35.3° | 3.3° |
| C18 | C16 | C17 | H11 | 86.2° | 119.5° |
| C16 | C18 | H12 | H13 | 120.0° | 120.0° |
| C16 | C18 | H12 | H14 | 120.0° | 120.0° |
| C16 | C18 | H13 | H14 | 120.0° | 120.0° |
| C16 | C17 | N6 | H11 | 121.2° | 122.8° |
| C17 | C16 | C18 | H12 | 62.5° | 59.3° |
| C17 | C16 | C18 | H13 | 177.5° | 60.7° |
| C17 | C16 | C18 | H14 | 57.5° | 179.3° |
| C16 | C17 | N6 | H21 | 63.3° | 65.5° |
| C16 | C17 | N6 | H22 | 56.7° | 58.5° |
| C8 | C7 | N2 | H16 | 180.0° | 180.0° |
| C7 | C8 | N3 | C9 | 3.1° | 0.3° |
| C8 | C7 | N2 | C6 | 1.2° | 0.0° |
| N3 | C8 | C7 | N2 | 3.3° | 0.0° |
| C8 | N3 | C9 | C6 | 1.2° | 0.5° |
| C8 | N3 | C9 | N4 | 179.9° | 180.0° |
| N3 | C8 | C7 | H16 | 176.7° | 180.0° |
| C7 | N2 | C6 | C9 | 0.7° | 0.3° |
| C7 | N2 | C6 | S1 | 175.0° | 180.0° |
| N6 | C17 | C16 | H10 | 157.7° | 124.3° |
| C17 | N6 | H21 | H22 | 120.0° | 124.0° |
| C5 | C1 | N1 | H1 | 180.0° | 179.7° |
| C1 | C5 | C4 | H15 | 180.0° | 180.0° |
| C5 | C1 | N1 | C2 | 2.6° | 0.0° |
| C1 | C5 | C4 | C3 | 4.8° | 0.0° |
| C1 | C5 | C4 | S1 | 178.6° | 180.0° |
| N1 | C1 | C5 | C4 | 3.7° | 0.0° |
| C1 | N1 | C2 | C3 | 2.8° | 0.1° |
| C1 | N1 | C2 | N7 | 178.3° | 180.0° |
| N1 | C1 | C5 | H15 | 176.3° | 180.0° |
| N3 | C9 | C6 | N2 | 0.8° | 0.6° |
| N3 | C9 | C6 | N4 | 178.7° | 179.5° |
| N3 | C9 | C6 | S1 | 174.7° | 179.7° |
| N3 | C9 | N4 | H17 | 0.0° | 0.0° |
| N3 | C9 | N4 | H18 | 120.0° | 180.0° |
| C5 | C4 | S1 | C6 | 18.9° | 104.0° |
| C5 | C4 | C3 | S1 | 176.8° | 180.0° |
| C5 | C4 | C3 | C2 | 5.0° | 0.0° |
| C5 | C4 | C3 | CL1 | 177.5° | 180.0° |
| C4 | C5 | C1 | H1 | 176.3° | 179.7° |
| N2 | C6 | C9 | S1 | 173.9° | 179.7° |
| N2 | C6 | C9 | N4 | 177.9° | 179.9° |
| N2 | C6 | S1 | C4 | 66.8° | 4.9° |
| C6 | N2 | C7 | H16 | 178.8° | 180.0° |
| N1 | C2 | C3 | C4 | 4.1° | 0.1° |
| N1 | C2 | C3 | N7 | 178.9° | 180.0° |
| N1 | C2 | C3 | CL1 | 178.4° | 180.0° |
| C2 | N1 | C1 | H1 | 177.4° | 179.7° |
| N1 | C2 | N7 | H24 | 0.0° | 180.0° |
| N1 | C2 | N7 | H25 | 120.0° | 0.0° |
| C9 | C6 | S1 | C4 | 118.8° | 174.8° |
| C6 | C9 | N4 | H17 | 178.8° | 179.5° |
| C6 | C9 | N4 | H18 | 58.7° | 0.5° |
| N4 | C9 | C6 | S1 | 4.0° | 0.2° |
| C9 | N4 | H17 | H18 | 120.0° | 179.9° |
| C6 | S1 | C4 | C3 | 164.5° | 76.0° |
| C4 | C3 | C2 | CL1 | 177.5° | 179.9° |
| C4 | C3 | C2 | N7 | 177.0° | 180.0° |
| C3 | C4 | C5 | H15 | 175.1° | 180.0° |
| S1 | C4 | C3 | C2 | 178.2° | 179.9° |
| S1 | C4 | C3 | CL1 | 0.7° | 0.0° |
| S1 | C4 | C5 | H15 | 1.5° | 0.0° |
| C3 | C2 | N7 | H24 | 179.0° | 0.0° |
| C3 | C2 | N7 | H25 | 59.0° | 179.9° |
| N7 | C2 | C3 | CL1 | 0.6° | 0.0° |
| C2 | N7 | H24 | H25 | 120.0° | 180.0° |
| H1 | C1 | C5 | H15 | 3.7° | 0.3° |
| H2 | C11 | C12 | H4 | 46.9° | 62.2° |
| H2 | C11 | C12 | H5 | 71.9° | 57.9° |
| H3 | C11 | C12 | H4 | 168.0° | 57.8° |
| H3 | C11 | C12 | H5 | 49.2° | 177.9° |
| H6 | C14 | C10 | H19 | 60.5° | 57.8° |
| H6 | C14 | C10 | H20 | 61.4° | 62.2° |
| H7 | C14 | C10 | H19 | 179.9° | 177.9° |
| H7 | C14 | C10 | H20 | 57.9° | 57.8° |
| H10 | C16 | C17 | H11 | 36.2° | 1.5° |
| H10 | C16 | C18 | H12 | 60.0° | 179.6° |
| H10 | C16 | C18 | H13 | 60.0° | 60.4° |
| H10 | C16 | C18 | H14 | 180.0° | 59.5° |
| H11 | C17 | N6 | H21 | 57.9° | 57.3° |
| H11 | C17 | N6 | H22 | 177.9° | 178.7° |
| H12 | C18 | H13 | H14 | 120.0° | 120.0° |
