VJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C15 | trip | 1.14Å | 1.16Å | |
| C15 | C12 | sing | 1.43Å | 1.42Å | |
| N3 | C2 | doub | 1.30Å | 1.32Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | O28 | sing | 1.34Å | 1.37Å | Aromatic |
| N4 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| O28 | C5 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.46Å | |
| C14 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C6 | N7 | sing | 1.47Å | 1.45Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N7 | sing | 1.47Å | 1.45Å | |
| N7 | C17 | sing | 1.35Å | 1.38Å | |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.51Å | 1.50Å | |
| C17 | O18 | doub | 1.21Å | 1.22Å | |
| C19 | S20 | sing | 1.81Å | 1.82Å | |
| C24 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | S20 | sing | 1.76Å | 1.78Å | |
| C22 | CL1 | sing | 1.74Å | 1.73Å | |
| C26 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C15 | C12 | 178.6° | 180.0° |
| C15 | C12 | C11 | 118.3° | 120.2° |
| C15 | C12 | C13 | 120.9° | 120.1° |
| C2 | N3 | N4 | 105.9° | 109.4° |
| N3 | C2 | C1 | 128.5° | 126.3° |
| N3 | C2 | O28 | 114.5° | 107.5° |
| N3 | N4 | C5 | 105.2° | 109.4° |
| C11 | C12 | C13 | 120.8° | 119.7° |
| C12 | C11 | C10 | 119.7° | 119.9° |
| C12 | C11 | H3 | 120.1° | 120.1° |
| C12 | C13 | C14 | 119.0° | 119.8° |
| C12 | C13 | H4 | 120.5° | 120.2° |
| C1 | C2 | O28 | 117.0° | 126.3° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.6° |
| C11 | C10 | C9 | 120.2° | 120.1° |
| C10 | C11 | H3 | 120.2° | 120.0° |
| C11 | C10 | H5 | 119.9° | 119.9° |
| C2 | O28 | C5 | 98.9° | 106.4° |
| N4 | C5 | O28 | 115.5° | 107.4° |
| N4 | C5 | C6 | 127.3° | 126.2° |
| C13 | C14 | C9 | 120.4° | 120.1° |
| C14 | C13 | H4 | 120.5° | 120.0° |
| C13 | C14 | H6 | 119.8° | 119.9° |
| C10 | C9 | C14 | 119.9° | 120.3° |
| C10 | C9 | C8 | 117.7° | 119.8° |
| C9 | C10 | H5 | 119.9° | 119.9° |
| O28 | C5 | C6 | 117.2° | 126.3° |
| C5 | C6 | N7 | 104.3° | 109.5° |
| C5 | C6 | H14 | 110.7° | 109.4° |
| C5 | C6 | H15 | 110.8° | 109.5° |
| C14 | C9 | C8 | 122.4° | 119.8° |
| C9 | C14 | H6 | 119.8° | 119.9° |
| C9 | C8 | N7 | 112.5° | 109.4° |
| C9 | C8 | H12 | 108.7° | 109.5° |
| C9 | C8 | H13 | 108.7° | 109.5° |
| C6 | N7 | C8 | 118.7° | 120.0° |
| C6 | N7 | C17 | 121.5° | 120.0° |
| N7 | C6 | H14 | 110.8° | 109.4° |
| N7 | C6 | H15 | 110.8° | 109.5° |
| C25 | C26 | C27 | 120.0° | 120.1° |
| C26 | C25 | C24 | 119.8° | 120.2° |
| C25 | C26 | H1 | 120.0° | 120.0° |
| C26 | C25 | H2 | 120.1° | 120.0° |
| C26 | C27 | C21 | 120.7° | 119.9° |
| C27 | C26 | H1 | 120.0° | 119.9° |
| C26 | C27 | H7 | 119.7° | 120.0° |
| C8 | N7 | C17 | 118.1° | 120.0° |
| N7 | C8 | H12 | 108.7° | 109.5° |
| N7 | C8 | H13 | 108.7° | 109.4° |
| N7 | C17 | C19 | 116.6° | 120.0° |
| N7 | C17 | O18 | 124.0° | 120.0° |
| C25 | C24 | C22 | 119.2° | 120.0° |
| C24 | C25 | H2 | 120.1° | 119.9° |
| C25 | C24 | H8 | 120.4° | 120.0° |
| C27 | C21 | C22 | 118.4° | 119.8° |
| C27 | C21 | S20 | 124.6° | 120.1° |
| C21 | C27 | H7 | 119.7° | 120.0° |
| C19 | C17 | O18 | 119.4° | 120.0° |
| C17 | C19 | S20 | 109.0° | 109.4° |
| C17 | C19 | H16 | 109.6° | 109.5° |
| C17 | C19 | H17 | 109.6° | 109.5° |
| C19 | S20 | C21 | 101.1° | 103.0° |
| S20 | C19 | H16 | 109.6° | 109.5° |
| S20 | C19 | H17 | 109.6° | 109.5° |
| C24 | C22 | C21 | 121.8° | 119.9° |
| C24 | C22 | CL1 | 120.8° | 120.0° |
| C22 | C24 | H8 | 120.4° | 120.0° |
| C22 | C21 | S20 | 116.9° | 120.0° |
| C21 | C22 | CL1 | 117.4° | 120.1° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H14 | C6 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C15 | C12 | C11 | 50.6° | 0.0° |
| N16 | C15 | C12 | C13 | 128.5° | 180.0° |
| C15 | C12 | C11 | C13 | 179.1° | 180.0° |
| C15 | C12 | C11 | C10 | 179.4° | 180.0° |
| C15 | C12 | C13 | C14 | 179.6° | 179.5° |
| C15 | C12 | C11 | H3 | 0.6° | 0.2° |
| C15 | C12 | C13 | H4 | 0.3° | 0.3° |
| N3 | C2 | C1 | O28 | 179.5° | 179.7° |
| C2 | N3 | N4 | C5 | 0.8° | 0.0° |
| N3 | C2 | O28 | C5 | 0.6° | 0.0° |
| N3 | C2 | C1 | H9 | 0.0° | 89.7° |
| N3 | C2 | C1 | H10 | 120.0° | 30.2° |
| N3 | C2 | C1 | H11 | 120.0° | 150.3° |
| N4 | N3 | C2 | C1 | 178.6° | 179.8° |
| N4 | N3 | C2 | O28 | 0.9° | 0.0° |
| N3 | N4 | C5 | O28 | 0.4° | 0.0° |
| N3 | N4 | C5 | C6 | 177.8° | 180.0° |
| C12 | C11 | C10 | H3 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.6° | 0.5° |
| C12 | C11 | C10 | C9 | 0.2° | 0.2° |
| C11 | C12 | C13 | H4 | 179.4° | 179.7° |
| C12 | C11 | C10 | H5 | 179.8° | 179.8° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C13 | C14 | H4 | 180.0° | 179.2° |
| C12 | C13 | C14 | C9 | 0.4° | 0.8° |
| C13 | C12 | C11 | H3 | 179.7° | 179.8° |
| C12 | C13 | C14 | H6 | 179.6° | 179.3° |
| C1 | C2 | O28 | C5 | 179.0° | 179.8° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.1° |
| C2 | C1 | H10 | H11 | 120.0° | 120.1° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C14 | 0.4° | 0.1° |
| C11 | C10 | C9 | C8 | 179.3° | 180.0° |
| C2 | O28 | C5 | N4 | 0.1° | 0.0° |
| C2 | O28 | C5 | C6 | 177.5° | 180.0° |
| O28 | C2 | C1 | H9 | 179.5° | 90.0° |
| O28 | C2 | C1 | H10 | 60.5° | 150.0° |
| O28 | C2 | C1 | H11 | 59.5° | 30.0° |
| N4 | C5 | O28 | C6 | 177.6° | 180.0° |
| N4 | C5 | C6 | N7 | 108.0° | 90.0° |
| N4 | C5 | C6 | H14 | 132.8° | 150.1° |
| N4 | C5 | C6 | H15 | 11.2° | 30.0° |
| C13 | C14 | C9 | C10 | 0.1° | 0.6° |
| C13 | C14 | C9 | H6 | 180.0° | 179.9° |
| C13 | C14 | C9 | C8 | 179.0° | 179.5° |
| C10 | C9 | C14 | C8 | 178.9° | 179.9° |
| C10 | C9 | C8 | N7 | 143.3° | 90.0° |
| C9 | C10 | C11 | H3 | 179.8° | 180.0° |
| C10 | C9 | C14 | H6 | 179.9° | 179.5° |
| C10 | C9 | C8 | H12 | 22.9° | 150.0° |
| C10 | C9 | C8 | H13 | 96.2° | 29.9° |
| O28 | C5 | C6 | N7 | 69.3° | 89.9° |
| O28 | C5 | C6 | H14 | 49.9° | 30.0° |
| O28 | C5 | C6 | H15 | 171.6° | 150.1° |
| C5 | C6 | N7 | H14 | 119.2° | 119.9° |
| C5 | C6 | N7 | H15 | 119.2° | 120.0° |
| C5 | C6 | N7 | C8 | 88.1° | 89.9° |
| C5 | C6 | N7 | C17 | 107.2° | 90.0° |
| C5 | C6 | H14 | H15 | 122.4° | 120.0° |
| C14 | C9 | C8 | N7 | 35.6° | 90.1° |
| C9 | C14 | C13 | H4 | 179.5° | 180.0° |
| C14 | C9 | C10 | H5 | 179.6° | 179.9° |
| C14 | C9 | C8 | H12 | 156.0° | 29.9° |
| C14 | C9 | C8 | H13 | 84.9° | 150.0° |
| C9 | C8 | N7 | C6 | 86.7° | 90.0° |
| C9 | C8 | N7 | H12 | 120.5° | 120.0° |
| C9 | C8 | N7 | H13 | 120.5° | 120.0° |
| C9 | C8 | N7 | C17 | 108.1° | 90.0° |
| C8 | C9 | C10 | H5 | 0.6° | 0.0° |
| C8 | C9 | C14 | H6 | 1.0° | 0.4° |
| C9 | C8 | H12 | H13 | 118.6° | 120.0° |
| C6 | N7 | C8 | C17 | 165.2° | 180.0° |
| C6 | N7 | C17 | C19 | 9.7° | 0.0° |
| C6 | N7 | C17 | O18 | 170.8° | 180.0° |
| C6 | N7 | C8 | H12 | 33.8° | 30.0° |
| C6 | N7 | C8 | H13 | 152.9° | 150.0° |
| N7 | C6 | H14 | H15 | 122.4° | 120.0° |
| C25 | C26 | C27 | H1 | 180.0° | 179.7° |
| C26 | C25 | C24 | H2 | 180.0° | 180.0° |
| C25 | C26 | C27 | C21 | 0.0° | 0.0° |
| C26 | C25 | C24 | C22 | 0.4° | 0.0° |
| C25 | C26 | C27 | H7 | 180.0° | 180.0° |
| C26 | C25 | C24 | H8 | 179.6° | 180.0° |
| C27 | C26 | C25 | C24 | 1.4° | 0.0° |
| C26 | C27 | C21 | H7 | 180.0° | 180.0° |
| C26 | C27 | C21 | C22 | 2.4° | 0.0° |
| C26 | C27 | C21 | S20 | 179.5° | 180.0° |
| C27 | C26 | C25 | H2 | 178.6° | 179.9° |
| C8 | N7 | C17 | C19 | 174.5° | 180.0° |
| C8 | N7 | C17 | O18 | 6.0° | 0.0° |
| N7 | C8 | H12 | H13 | 118.6° | 120.0° |
| C8 | N7 | C6 | H14 | 152.7° | 30.0° |
| C8 | N7 | C6 | H15 | 31.0° | 150.0° |
| N7 | C17 | C19 | O18 | 179.5° | 180.0° |
| N7 | C17 | C19 | S20 | 172.2° | 180.0° |
| C17 | N7 | C8 | H12 | 131.4° | 150.0° |
| C17 | N7 | C8 | H13 | 12.3° | 30.0° |
| C17 | N7 | C6 | H14 | 12.0° | 150.1° |
| C17 | N7 | C6 | H15 | 133.7° | 30.0° |
| N7 | C17 | C19 | H16 | 52.3° | 60.0° |
| N7 | C17 | C19 | H17 | 67.8° | 60.0° |
| C25 | C24 | C22 | H8 | 180.0° | 179.9° |
| C25 | C24 | C22 | C21 | 2.1° | 0.1° |
| C25 | C24 | C22 | CL1 | 180.0° | 180.0° |
| C24 | C25 | C26 | H1 | 178.6° | 179.7° |
| C27 | C21 | S20 | C19 | 6.2° | 0.0° |
| C27 | C21 | C22 | C24 | 3.5° | 0.1° |
| C27 | C21 | C22 | S20 | 177.3° | 180.0° |
| C27 | C21 | C22 | CL1 | 178.6° | 180.0° |
| C21 | C27 | C26 | H1 | 180.0° | 179.7° |
| C17 | C19 | S20 | H16 | 119.9° | 120.0° |
| C17 | C19 | S20 | H17 | 119.9° | 120.0° |
| C17 | C19 | S20 | C21 | 81.1° | 180.0° |
| C17 | C19 | H16 | H17 | 120.2° | 120.0° |
| O18 | C17 | C19 | S20 | 7.3° | 0.0° |
| O18 | C17 | C19 | H16 | 127.2° | 120.0° |
| O18 | C17 | C19 | H17 | 112.7° | 120.0° |
| C19 | S20 | C21 | C22 | 171.0° | 180.0° |
| S20 | C19 | H16 | H17 | 120.2° | 120.0° |
| C24 | C22 | C21 | CL1 | 177.9° | 180.0° |
| C24 | C22 | C21 | S20 | 179.2° | 180.0° |
| C22 | C24 | C25 | H2 | 179.6° | 180.0° |
| C22 | C21 | C27 | H7 | 177.6° | 180.0° |
| C21 | C22 | C24 | H8 | 177.9° | 180.0° |
| S20 | C21 | C22 | CL1 | 1.2° | 0.0° |
| S20 | C21 | C27 | H7 | 0.5° | 0.0° |
| C21 | S20 | C19 | H16 | 38.8° | 60.0° |
| C21 | S20 | C19 | H17 | 159.0° | 60.0° |
| CL1 | C22 | C24 | H8 | 0.0° | 0.0° |
| H1 | C26 | C25 | H2 | 1.4° | 0.3° |
| H1 | C26 | C27 | H7 | 0.0° | 0.3° |
| H2 | C25 | C24 | H8 | 0.3° | 0.1° |
| H3 | C11 | C10 | H5 | 0.2° | 0.0° |
| H4 | C13 | C14 | H6 | 0.4° | 0.1° |
| H9 | C1 | H10 | H11 | 120.0° | 119.9° |
