WIV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N17 | sing | 1.47Å | 1.46Å | |
| N17 | C19 | sing | 1.34Å | 1.35Å | Aromatic |
| N17 | N16 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| N16 | C15 | doub | 1.32Å | 1.32Å | Aromatic |
| C15 | C20 | sing | 1.47Å | 1.48Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C13 | doub | 1.35Å | 1.35Å | Aromatic |
| C21 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.42Å | |
| N11 | C9 | sing | 1.35Å | 1.36Å | |
| O10 | C9 | doub | 1.22Å | 1.23Å | |
| C9 | C8 | sing | 1.48Å | 1.48Å | |
| C8 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C28 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | N5 | doub | 1.30Å | 1.30Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C23 | N27 | doub | 1.31Å | 1.32Å | Aromatic |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| N5 | N4 | sing | 1.40Å | 1.39Å | Aromatic |
| C28 | N27 | sing | 1.33Å | 1.33Å | Aromatic |
| C28 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| N4 | C2 | sing | 1.46Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N17 | C19 | 125.9° | 125.0° |
| C18 | N17 | N16 | 123.4° | 125.0° |
| N17 | C18 | H9 | 109.5° | 109.4° |
| N17 | C18 | H10 | 109.5° | 109.4° |
| N17 | C18 | H11 | 109.5° | 109.4° |
| C19 | N17 | N16 | 110.7° | 109.9° |
| N17 | C19 | C20 | 107.8° | 107.9° |
| N17 | C19 | H12 | 126.1° | 126.0° |
| N17 | N16 | C15 | 107.7° | 109.0° |
| C19 | C20 | C15 | 105.7° | 106.4° |
| C19 | C20 | C21 | 136.3° | 134.7° |
| C20 | C19 | H12 | 126.1° | 126.0° |
| N16 | C15 | C20 | 108.1° | 106.8° |
| N16 | C15 | C14 | 133.2° | 134.5° |
| C20 | C15 | C14 | 118.7° | 118.6° |
| C15 | C20 | C21 | 118.1° | 118.9° |
| C15 | C14 | C13 | 120.5° | 119.7° |
| C15 | C14 | H17 | 119.8° | 120.1° |
| C20 | C21 | C12 | 120.1° | 119.5° |
| C20 | C21 | H13 | 119.9° | 120.3° |
| C14 | C13 | C12 | 122.3° | 121.8° |
| C14 | C13 | H16 | 118.8° | 119.1° |
| C13 | C14 | H17 | 119.7° | 120.2° |
| C21 | C12 | C13 | 120.3° | 121.6° |
| C21 | C12 | N11 | 118.6° | 119.2° |
| C12 | C21 | H13 | 120.0° | 120.2° |
| C13 | C12 | N11 | 121.1° | 119.2° |
| C12 | C13 | H16 | 118.8° | 119.1° |
| C12 | N11 | C9 | 122.5° | 120.0° |
| C12 | N11 | H15 | 118.7° | 120.0° |
| N11 | C9 | O10 | 120.1° | 120.0° |
| N11 | C9 | C8 | 122.5° | 120.0° |
| C9 | N11 | H15 | 118.8° | 120.0° |
| O10 | C9 | C8 | 117.4° | 120.0° |
| C9 | C8 | C22 | 123.2° | 121.1° |
| C9 | C8 | C7 | 120.3° | 121.1° |
| C22 | C8 | C7 | 116.5° | 117.8° |
| C8 | C22 | C23 | 120.4° | 119.4° |
| C8 | C22 | H18 | 119.8° | 120.3° |
| C8 | C7 | C6 | 134.5° | 133.9° |
| C8 | C7 | C28 | 119.3° | 119.0° |
| C22 | C23 | C24 | 116.9° | 119.2° |
| C22 | C23 | N27 | 122.1° | 121.7° |
| C23 | C22 | H18 | 119.8° | 120.3° |
| C6 | C7 | C28 | 106.2° | 107.1° |
| C7 | C6 | N5 | 109.1° | 108.6° |
| C7 | C6 | H8 | 125.5° | 125.7° |
| C7 | C28 | N27 | 121.7° | 120.2° |
| C7 | C28 | N4 | 106.3° | 106.3° |
| C6 | N5 | N4 | 109.1° | 109.7° |
| N5 | C6 | H8 | 125.5° | 125.7° |
| C24 | C23 | N27 | 121.0° | 119.1° |
| C23 | C24 | C26 | 118.9° | 117.5° |
| C23 | C24 | C25 | 117.5° | 117.5° |
| C23 | C24 | H14 | 116.3° | 115.6° |
| C23 | N27 | C28 | 119.9° | 122.0° |
| C26 | C24 | C25 | 60.1° | 60.0° |
| C24 | C26 | C25 | 60.3° | 60.0° |
| C26 | C24 | H14 | 116.2° | 117.5° |
| C24 | C26 | H21 | 119.9° | 117.5° |
| C24 | C26 | H22 | 119.9° | 117.5° |
| C24 | C25 | C26 | 59.6° | 60.0° |
| C25 | C24 | H14 | 116.0° | 117.6° |
| C24 | C25 | H19 | 120.1° | 117.5° |
| C24 | C25 | H20 | 120.1° | 117.4° |
| N5 | N4 | C28 | 109.3° | 108.2° |
| N5 | N4 | C2 | 123.9° | 125.9° |
| N27 | C28 | N4 | 132.0° | 133.5° |
| C28 | N4 | C2 | 126.8° | 125.9° |
| C26 | C25 | H19 | 120.1° | 117.5° |
| C26 | C25 | H20 | 120.1° | 117.5° |
| C25 | C26 | H21 | 120.0° | 117.5° |
| C25 | C26 | H22 | 120.0° | 117.5° |
| N4 | C2 | C1 | 109.3° | 109.5° |
| N4 | C2 | C3 | 110.4° | 109.5° |
| N4 | C2 | H4 | 108.1° | 109.5° |
| C1 | C2 | C3 | 114.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 106.9° | 109.5° |
| C3 | C2 | H4 | 107.0° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.4° | 109.5° |
| H9 | C18 | H11 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.4° | 115.6° |
| H21 | C26 | H22 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | N17 | C19 | N16 | 179.5° | 180.0° |
| C18 | N17 | C19 | C20 | 179.7° | 180.0° |
| C18 | N17 | N16 | C15 | 179.7° | 180.0° |
| N17 | C18 | H9 | H10 | 120.0° | 119.9° |
| N17 | C18 | H9 | H11 | 120.0° | 120.0° |
| N17 | C18 | H10 | H11 | 120.0° | 120.0° |
| C18 | N17 | C19 | H12 | 0.3° | 0.0° |
| N17 | C19 | C20 | H12 | 180.0° | 180.0° |
| C19 | N17 | N16 | C15 | 0.2° | 0.0° |
| N17 | C19 | C20 | C15 | 0.1° | 0.0° |
| N17 | C19 | C20 | C21 | 179.8° | 179.7° |
| C19 | N17 | C18 | H9 | 179.4° | 90.0° |
| C19 | N17 | C18 | H10 | 59.4° | 150.0° |
| C19 | N17 | C18 | H11 | 60.5° | 30.0° |
| N16 | N17 | C19 | C20 | 0.2° | 0.0° |
| N17 | N16 | C15 | C20 | 0.2° | 0.0° |
| N17 | N16 | C15 | C14 | 180.0° | 180.0° |
| N16 | N17 | C18 | H9 | 0.0° | 90.0° |
| N16 | N17 | C18 | H10 | 120.0° | 30.0° |
| N16 | N17 | C18 | H11 | 120.0° | 150.0° |
| N16 | N17 | C19 | H12 | 179.8° | 180.0° |
| C19 | C20 | C15 | N16 | 0.1° | 0.0° |
| C19 | C20 | C15 | C21 | 179.9° | 179.8° |
| C19 | C20 | C15 | C14 | 180.0° | 180.0° |
| C19 | C20 | C21 | C12 | 179.8° | 179.7° |
| C19 | C20 | C21 | H13 | 0.2° | 0.3° |
| N16 | C15 | C20 | C14 | 179.9° | 180.0° |
| N16 | C15 | C20 | C21 | 180.0° | 179.8° |
| N16 | C15 | C14 | C13 | 179.3° | 179.8° |
| N16 | C15 | C14 | H17 | 0.7° | 0.0° |
| C20 | C15 | C14 | C13 | 0.9° | 0.2° |
| C15 | C20 | C21 | C12 | 0.1° | 0.0° |
| C15 | C20 | C19 | H12 | 179.9° | 180.0° |
| C15 | C20 | C21 | H13 | 179.9° | 180.0° |
| C20 | C15 | C14 | H17 | 179.1° | 180.0° |
| C14 | C15 | C20 | C21 | 0.1° | 0.2° |
| C15 | C14 | C13 | H17 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 1.4° | 0.1° |
| C15 | C14 | C13 | H16 | 178.6° | 179.9° |
| C20 | C21 | C12 | H13 | 180.0° | 180.0° |
| C20 | C21 | C12 | C13 | 0.3° | 0.3° |
| C20 | C21 | C12 | N11 | 179.5° | 180.0° |
| C21 | C20 | C19 | H12 | 0.2° | 0.3° |
| C14 | C13 | C12 | C21 | 1.1° | 0.4° |
| C14 | C13 | C12 | H16 | 180.0° | 179.9° |
| C14 | C13 | C12 | N11 | 178.7° | 179.9° |
| C21 | C12 | C13 | N11 | 179.8° | 179.7° |
| C21 | C12 | N11 | C9 | 134.9° | 146.0° |
| C21 | C12 | N11 | H15 | 45.1° | 34.0° |
| C21 | C12 | C13 | H16 | 178.9° | 179.8° |
| C13 | C12 | N11 | C9 | 44.9° | 34.3° |
| C13 | C12 | C21 | H13 | 179.6° | 179.7° |
| C13 | C12 | N11 | H15 | 135.1° | 145.7° |
| C12 | C13 | C14 | H17 | 178.6° | 179.7° |
| C12 | N11 | C9 | H15 | 180.0° | 180.0° |
| C12 | N11 | C9 | O10 | 2.8° | 5.3° |
| C12 | N11 | C9 | C8 | 177.7° | 174.7° |
| N11 | C12 | C21 | H13 | 0.6° | 0.0° |
| N11 | C12 | C13 | H16 | 1.3° | 0.1° |
| N11 | C9 | O10 | C8 | 179.5° | 179.9° |
| N11 | C9 | C8 | C22 | 27.2° | 0.1° |
| N11 | C9 | C8 | C7 | 153.0° | 180.0° |
| O10 | C9 | C8 | C22 | 152.3° | 180.0° |
| O10 | C9 | C8 | C7 | 27.5° | 0.1° |
| O10 | C9 | N11 | H15 | 177.2° | 174.7° |
| C9 | C8 | C22 | C7 | 179.8° | 179.9° |
| C9 | C8 | C22 | C23 | 178.5° | 180.0° |
| C9 | C8 | C7 | C6 | 0.9° | 0.1° |
| C9 | C8 | C7 | C28 | 179.2° | 180.0° |
| C8 | C9 | N11 | H15 | 2.3° | 5.3° |
| C9 | C8 | C22 | H18 | 1.5° | 0.0° |
| C8 | C22 | C23 | H18 | 180.0° | 180.0° |
| C22 | C8 | C7 | C6 | 179.2° | 180.0° |
| C22 | C8 | C7 | C28 | 0.7° | 0.1° |
| C8 | C22 | C23 | C24 | 179.7° | 180.0° |
| C8 | C22 | C23 | N27 | 1.7° | 0.0° |
| C7 | C8 | C22 | C23 | 1.3° | 0.0° |
| C8 | C7 | C6 | C28 | 179.9° | 179.9° |
| C8 | C7 | C6 | N5 | 179.2° | 180.0° |
| C8 | C7 | C28 | N27 | 0.3° | 0.1° |
| C8 | C7 | C28 | N4 | 180.0° | 179.8° |
| C8 | C7 | C6 | H8 | 0.8° | 0.2° |
| C7 | C8 | C22 | H18 | 178.7° | 179.9° |
| C22 | C23 | C24 | N27 | 178.6° | 180.0° |
| C22 | C23 | C24 | C26 | 135.9° | 85.0° |
| C22 | C23 | C24 | C25 | 154.8° | 16.4° |
| C22 | C23 | N27 | C28 | 1.3° | 0.0° |
| C22 | C23 | C24 | H14 | 10.8° | 129.3° |
| C7 | C6 | N5 | H8 | 180.0° | 179.7° |
| C7 | C6 | N5 | N4 | 1.3° | 0.2° |
| C6 | C7 | C28 | N27 | 179.6° | 180.0° |
| C6 | C7 | C28 | N4 | 0.1° | 0.3° |
| C28 | C7 | C6 | N5 | 0.9° | 0.0° |
| C7 | C28 | N27 | C23 | 0.6° | 0.0° |
| C7 | C28 | N4 | N5 | 0.7° | 0.5° |
| C7 | C28 | N27 | N4 | 179.6° | 179.6° |
| C7 | C28 | N4 | C2 | 178.9° | 180.0° |
| C28 | C7 | C6 | H8 | 179.1° | 179.7° |
| C6 | N5 | N4 | C28 | 1.2° | 0.4° |
| C6 | N5 | N4 | C2 | 179.6° | 180.0° |
| C23 | C24 | C26 | C25 | 106.9° | 107.5° |
| C23 | C24 | C26 | H14 | 146.7° | 145.0° |
| C23 | C24 | C25 | H14 | 144.2° | 145.1° |
| C24 | C23 | N27 | C28 | 179.9° | 180.0° |
| C24 | C23 | C22 | H18 | 0.3° | 0.1° |
| C23 | C24 | C25 | H19 | 0.2° | 0.1° |
| C23 | C24 | C25 | H20 | 141.4° | 145.0° |
| C23 | C24 | C26 | H21 | 143.5° | 145.1° |
| C23 | C24 | C26 | H22 | 2.6° | 0.0° |
| N27 | C23 | C24 | C26 | 42.7° | 95.0° |
| N27 | C23 | C24 | C25 | 26.5° | 163.6° |
| C23 | N27 | C28 | N4 | 179.8° | 179.6° |
| N27 | C23 | C24 | H14 | 170.6° | 50.6° |
| N27 | C23 | C22 | H18 | 178.3° | 180.0° |
| C26 | C24 | C25 | H14 | 106.6° | 107.5° |
| C24 | C26 | C25 | H21 | 109.5° | 107.5° |
| C24 | C26 | C25 | H22 | 109.5° | 107.6° |
| C26 | C24 | C25 | H19 | 109.4° | 107.5° |
| C26 | C24 | C25 | H20 | 109.4° | 107.5° |
| C24 | C26 | H21 | H22 | 144.6° | 145.8° |
| C24 | C25 | H19 | H20 | 144.9° | 145.6° |
| N5 | N4 | C28 | N27 | 179.7° | 179.9° |
| N5 | N4 | C28 | C2 | 178.3° | 179.5° |
| N5 | N4 | C2 | C1 | 48.2° | 59.9° |
| N5 | N4 | C2 | C3 | 79.1° | 60.0° |
| N5 | N4 | C2 | H4 | 164.1° | 180.0° |
| N4 | N5 | C6 | H8 | 178.7° | 180.0° |
| N27 | C28 | N4 | C2 | 1.4° | 0.4° |
| C28 | N4 | C2 | C1 | 133.8° | 119.5° |
| C28 | N4 | C2 | C3 | 98.9° | 120.5° |
| C28 | N4 | C2 | H4 | 17.8° | 0.6° |
| C26 | C25 | H19 | H20 | 144.9° | 145.7° |
| C25 | C26 | H21 | H22 | 144.6° | 145.6° |
| N4 | C2 | C1 | C3 | 124.7° | 120.0° |
| N4 | C2 | C1 | H4 | 116.8° | 120.1° |
| N4 | C2 | C3 | H4 | 117.4° | 120.0° |
| N4 | C2 | C1 | H1 | 180.0° | 180.0° |
| N4 | C2 | C1 | H2 | 60.0° | 60.0° |
| N4 | C2 | C1 | H3 | 60.0° | 60.0° |
| N4 | C2 | C3 | H5 | 180.0° | 60.0° |
| N4 | C2 | C3 | H6 | 60.0° | 60.0° |
| N4 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 118.4° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 55.8° | 60.0° |
| C1 | C2 | C3 | H6 | 64.2° | 180.0° |
| C1 | C2 | C3 | H7 | 175.9° | 60.0° |
| C3 | C2 | C1 | H1 | 55.3° | 60.0° |
| C3 | C2 | C1 | H2 | 175.3° | 180.0° |
| C3 | C2 | C1 | H3 | 64.7° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.1° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 63.2° | 59.9° |
| H2 | C1 | C2 | H4 | 56.8° | 60.0° |
| H3 | C1 | C2 | H4 | 176.7° | 180.0° |
| H4 | C2 | C3 | H5 | 62.6° | 180.0° |
| H4 | C2 | C3 | H6 | 177.4° | 60.0° |
| H4 | C2 | C3 | H7 | 57.4° | 60.1° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H9 | C18 | H10 | H11 | 120.0° | 120.1° |
| H14 | C24 | C25 | H19 | 144.0° | 145.0° |
| H14 | C24 | C25 | H20 | 2.7° | 0.0° |
| H14 | C24 | C26 | H21 | 3.2° | 0.1° |
| H14 | C24 | C26 | H22 | 144.1° | 145.0° |
| H16 | C13 | C14 | H17 | 1.4° | 0.1° |
| H19 | C25 | C26 | H21 | 141.1° | 145.0° |
| H19 | C25 | C26 | H22 | 0.1° | 0.0° |
| H20 | C25 | C26 | H21 | 0.1° | 0.1° |
| H20 | C25 | C26 | H22 | 141.1° | 145.0° |
