WJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | N25 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C27 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| N25 | C24 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.43Å | 1.42Å | |
| C14 | O13 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | trip | 1.17Å | 1.16Å | |
| C20 | C3 | sing | 1.43Å | 1.41Å | |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| S4 | C3 | sing | 1.76Å | 1.74Å | Aromatic |
| S4 | C5 | sing | 1.71Å | 1.68Å | Aromatic |
| O13 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | doub | 1.36Å | 1.35Å | Aromatic |
| C11 | N10 | sing | 1.46Å | 1.47Å | |
| C8 | N10 | sing | 1.35Å | 1.36Å | |
| C8 | N7 | sing | 1.35Å | 1.36Å | |
| C5 | N7 | sing | 1.39Å | 1.38Å | |
| C5 | N6 | doub | 1.30Å | 1.30Å | Aromatic |
| C2 | N6 | sing | 1.31Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | 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 | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å | |
| N10 | H25 | sing | 0.97Å | 1.00Å | |
| N7 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C26 | N25 | 120.6° | 120.9° |
| C26 | C27 | C22 | 117.3° | 119.0° |
| C27 | C26 | H23 | 119.7° | 119.6° |
| C26 | C27 | H24 | 121.3° | 120.5° |
| C26 | N25 | C24 | 123.5° | 122.1° |
| N25 | C26 | H23 | 119.7° | 119.5° |
| C17 | C16 | C19 | 105.4° | 109.5° |
| C17 | C16 | C15 | 111.1° | 109.5° |
| C17 | C16 | C18 | 111.7° | 109.5° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| C27 | C22 | C23 | 120.5° | 118.1° |
| C27 | C22 | C21 | 120.3° | 120.9° |
| C22 | C27 | H24 | 121.3° | 120.5° |
| N25 | C24 | C23 | 120.1° | 120.9° |
| N25 | C24 | H22 | 119.9° | 119.6° |
| C19 | C16 | C15 | 111.3° | 109.4° |
| C19 | C16 | C18 | 108.7° | 109.5° |
| C16 | C19 | H18 | 109.5° | 109.5° |
| C16 | C19 | H19 | 109.4° | 109.5° |
| C16 | C19 | H20 | 109.5° | 109.5° |
| C15 | C16 | C18 | 108.6° | 109.5° |
| C16 | C15 | C14 | 113.8° | 109.4° |
| C16 | C15 | H10 | 108.4° | 109.5° |
| C16 | C15 | H11 | 108.4° | 109.5° |
| C16 | C18 | H15 | 109.5° | 109.5° |
| C16 | C18 | H16 | 109.5° | 109.5° |
| C16 | C18 | H17 | 109.5° | 109.5° |
| C24 | C23 | C22 | 117.8° | 119.0° |
| C24 | C23 | H21 | 121.1° | 120.5° |
| C23 | C24 | H22 | 119.9° | 119.5° |
| C15 | C14 | O13 | 109.8° | 109.5° |
| C15 | C14 | H8 | 109.4° | 109.5° |
| C15 | C14 | H9 | 109.4° | 109.5° |
| C14 | C15 | H10 | 108.4° | 109.4° |
| C14 | C15 | H11 | 108.4° | 109.4° |
| C23 | C22 | C21 | 119.2° | 121.0° |
| C22 | C23 | H21 | 121.1° | 120.5° |
| C22 | C21 | C20 | 178.3° | 180.0° |
| C14 | O13 | C12 | 115.2° | 114.1° |
| O13 | C14 | H8 | 109.4° | 109.4° |
| O13 | C14 | H9 | 109.4° | 109.4° |
| C21 | C20 | C3 | 178.2° | 180.0° |
| C20 | C3 | S4 | 125.5° | 126.1° |
| C20 | C3 | C2 | 125.6° | 126.1° |
| O9 | C8 | N10 | 120.1° | 120.0° |
| O9 | C8 | N7 | 123.0° | 120.0° |
| C3 | S4 | C5 | 91.1° | 90.4° |
| S4 | C3 | C2 | 108.6° | 107.8° |
| S4 | C5 | N7 | 124.9° | 124.8° |
| S4 | C5 | N6 | 109.1° | 110.4° |
| O13 | C12 | C11 | 111.3° | 109.5° |
| O13 | C12 | H6 | 109.1° | 109.4° |
| O13 | C12 | H7 | 109.0° | 109.4° |
| C12 | C11 | N10 | 109.7° | 109.5° |
| C12 | C11 | H4 | 109.4° | 109.5° |
| C12 | C11 | H5 | 109.4° | 109.5° |
| C11 | C12 | H6 | 109.0° | 109.5° |
| C11 | C12 | H7 | 109.0° | 109.5° |
| C3 | C2 | N6 | 112.3° | 114.2° |
| C3 | C2 | C1 | 122.2° | 122.9° |
| C11 | N10 | C8 | 122.3° | 120.0° |
| N10 | C11 | H4 | 109.4° | 109.5° |
| N10 | C11 | H5 | 109.4° | 109.4° |
| C11 | N10 | H25 | 118.9° | 119.9° |
| N10 | C8 | N7 | 116.8° | 120.0° |
| C8 | N10 | H25 | 118.9° | 120.0° |
| C8 | N7 | C5 | 127.9° | 120.0° |
| C8 | N7 | H26 | 116.0° | 120.0° |
| N7 | C5 | N6 | 124.9° | 124.8° |
| C5 | N7 | H26 | 116.1° | 120.0° |
| C5 | N6 | C2 | 118.2° | 117.1° |
| N6 | C2 | C1 | 125.2° | 122.9° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.4° |
| H12 | C17 | H14 | 109.5° | 109.4° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H15 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.4° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.4° |
| H18 | C19 | H20 | 109.4° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C26 | N25 | H23 | 180.0° | 179.5° |
| C26 | C27 | C22 | H24 | 180.0° | 179.5° |
| C27 | C26 | N25 | C24 | 0.2° | 0.8° |
| C26 | C27 | C22 | C23 | 2.9° | 0.0° |
| C26 | C27 | C22 | C21 | 178.9° | 179.7° |
| N25 | C26 | C27 | C22 | 3.0° | 0.5° |
| C26 | N25 | C24 | C23 | 3.6° | 0.5° |
| C26 | N25 | C24 | H22 | 176.4° | 179.4° |
| N25 | C26 | C27 | H24 | 177.1° | 180.0° |
| C17 | C16 | C19 | C15 | 120.6° | 120.0° |
| C17 | C16 | C19 | C18 | 119.9° | 120.0° |
| C17 | C16 | C15 | C18 | 123.2° | 120.0° |
| C17 | C16 | C15 | C14 | 57.8° | 60.0° |
| C17 | C16 | C15 | H10 | 62.9° | 180.0° |
| C17 | C16 | C15 | H11 | 178.4° | 59.9° |
| C16 | C17 | H12 | H13 | 120.0° | 120.1° |
| C16 | C17 | H12 | H14 | 120.0° | 120.1° |
| C16 | C17 | H13 | H14 | 120.0° | 120.0° |
| C17 | C16 | C18 | H15 | 180.0° | 180.0° |
| C17 | C16 | C18 | H16 | 60.0° | 60.0° |
| C17 | C16 | C18 | H17 | 60.0° | 60.0° |
| C17 | C16 | C19 | H18 | 180.0° | 60.0° |
| C17 | C16 | C19 | H19 | 60.0° | 60.0° |
| C17 | C16 | C19 | H20 | 60.0° | 180.0° |
| C27 | C22 | C23 | C24 | 0.3° | 0.3° |
| C27 | C22 | C23 | C21 | 178.3° | 179.7° |
| C27 | C22 | C21 | C20 | 162.3° | 166.8° |
| C27 | C22 | C23 | H21 | 179.7° | 179.8° |
| C22 | C27 | C26 | H23 | 177.0° | 180.0° |
| N25 | C24 | C23 | H22 | 180.0° | 179.9° |
| N25 | C24 | C23 | C22 | 3.5° | 0.1° |
| N25 | C24 | C23 | H21 | 176.5° | 180.0° |
| C24 | N25 | C26 | H23 | 179.8° | 179.7° |
| C19 | C16 | C15 | C18 | 119.6° | 120.0° |
| C19 | C16 | C15 | C14 | 174.9° | 180.0° |
| C19 | C16 | C15 | H10 | 54.3° | 60.0° |
| C19 | C16 | C15 | H11 | 64.4° | 60.1° |
| C19 | C16 | C17 | H12 | 180.0° | 180.0° |
| C19 | C16 | C17 | H13 | 60.0° | 60.0° |
| C19 | C16 | C17 | H14 | 60.0° | 60.0° |
| C19 | C16 | C18 | H15 | 64.1° | 59.9° |
| C19 | C16 | C18 | H16 | 55.9° | 60.0° |
| C19 | C16 | C18 | H17 | 175.9° | 179.9° |
| C16 | C19 | H18 | H19 | 120.0° | 120.0° |
| C16 | C19 | H18 | H20 | 120.0° | 120.1° |
| C16 | C19 | H19 | H20 | 120.0° | 120.0° |
| C16 | C15 | C14 | H10 | 120.6° | 120.1° |
| C16 | C15 | C14 | H11 | 120.6° | 120.0° |
| C16 | C15 | C14 | O13 | 116.7° | 180.0° |
| C16 | C15 | C14 | H8 | 3.4° | 60.0° |
| C16 | C15 | C14 | H9 | 123.3° | 60.0° |
| C16 | C15 | H10 | H11 | 118.0° | 120.1° |
| C15 | C16 | C17 | H12 | 59.3° | 60.0° |
| C15 | C16 | C17 | H13 | 179.3° | 180.0° |
| C15 | C16 | C17 | H14 | 60.7° | 60.0° |
| C15 | C16 | C18 | H15 | 57.1° | 60.0° |
| C15 | C16 | C18 | H16 | 177.1° | 180.0° |
| C15 | C16 | C18 | H17 | 62.9° | 60.0° |
| C15 | C16 | C19 | H18 | 59.4° | 60.0° |
| C15 | C16 | C19 | H19 | 60.6° | 180.0° |
| C15 | C16 | C19 | H20 | 179.4° | 60.0° |
| C18 | C16 | C15 | C14 | 65.5° | 60.0° |
| C18 | C16 | C15 | H10 | 173.9° | 60.0° |
| C18 | C16 | C15 | H11 | 55.2° | 179.9° |
| C18 | C16 | C17 | H12 | 62.1° | 60.0° |
| C18 | C16 | C17 | H13 | 57.9° | 60.0° |
| C18 | C16 | C17 | H14 | 177.9° | 180.0° |
| C16 | C18 | H15 | H16 | 120.0° | 120.0° |
| C16 | C18 | H15 | H17 | 120.0° | 120.0° |
| C16 | C18 | H16 | H17 | 120.0° | 120.0° |
| C18 | C16 | C19 | H18 | 60.1° | 180.0° |
| C18 | C16 | C19 | H19 | 179.9° | 60.0° |
| C18 | C16 | C19 | H20 | 59.9° | 60.0° |
| C24 | C23 | C22 | H21 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 178.0° | 180.0° |
| C15 | C14 | O13 | H8 | 120.1° | 120.0° |
| C15 | C14 | O13 | H9 | 120.0° | 120.0° |
| C15 | C14 | O13 | C12 | 100.5° | 180.0° |
| C15 | C14 | H8 | H9 | 119.8° | 120.0° |
| C14 | C15 | H10 | H11 | 118.0° | 119.9° |
| C23 | C22 | C21 | C20 | 16.0° | 13.5° |
| C22 | C23 | C24 | H22 | 176.5° | 180.0° |
| C23 | C22 | C27 | H24 | 177.1° | 179.5° |
| C22 | C21 | C20 | C3 | 1.4° | 19.2° |
| C21 | C22 | C23 | H21 | 2.0° | 0.1° |
| C21 | C22 | C27 | H24 | 1.1° | 0.2° |
| C14 | O13 | C12 | C11 | 94.6° | 180.0° |
| C14 | O13 | C12 | H6 | 25.7° | 60.0° |
| C14 | O13 | C12 | H7 | 145.2° | 60.0° |
| O13 | C14 | H8 | H9 | 119.9° | 119.9° |
| O13 | C14 | C15 | H10 | 122.7° | 60.0° |
| O13 | C14 | C15 | H11 | 3.9° | 60.0° |
| C21 | C20 | C3 | S4 | 163.9° | 5.7° |
| C21 | C20 | C3 | C2 | 9.7° | 174.3° |
| C20 | C3 | S4 | C2 | 174.5° | 180.0° |
| C20 | C3 | S4 | C5 | 178.4° | 179.9° |
| C20 | C3 | C2 | N6 | 179.5° | 180.0° |
| C20 | C3 | C2 | C1 | 4.8° | 0.3° |
| O9 | C8 | N10 | C11 | 3.5° | 0.1° |
| O9 | C8 | N10 | N7 | 178.5° | 179.9° |
| O9 | C8 | N7 | C5 | 6.0° | 0.0° |
| O9 | C8 | N10 | H25 | 176.5° | 180.0° |
| O9 | C8 | N7 | H26 | 174.0° | 180.0° |
| C3 | S4 | C5 | N7 | 175.2° | 179.9° |
| C3 | S4 | C5 | N6 | 6.5° | 0.2° |
| S4 | C3 | C2 | N6 | 6.0° | 0.0° |
| S4 | C3 | C2 | C1 | 179.3° | 179.7° |
| C5 | S4 | C3 | C2 | 7.1° | 0.1° |
| S4 | C5 | N7 | C8 | 3.2° | 0.4° |
| S4 | C5 | N7 | N6 | 167.0° | 179.6° |
| S4 | C5 | N6 | C2 | 4.5° | 0.3° |
| S4 | C5 | N7 | H26 | 176.8° | 179.6° |
| O13 | C12 | C11 | H6 | 120.3° | 120.0° |
| O13 | C12 | C11 | H7 | 120.3° | 120.0° |
| O13 | C12 | C11 | N10 | 30.1° | 65.0° |
| O13 | C12 | C11 | H4 | 89.9° | 175.0° |
| O13 | C12 | C11 | H5 | 150.2° | 55.0° |
| O13 | C12 | H6 | H7 | 119.2° | 119.9° |
| C12 | O13 | C14 | H8 | 139.5° | 60.0° |
| C12 | O13 | C14 | H9 | 19.6° | 60.0° |
| C12 | C11 | N10 | H4 | 120.0° | 120.1° |
| C12 | C11 | N10 | H5 | 120.0° | 120.0° |
| C12 | C11 | N10 | C8 | 150.4° | 180.0° |
| C12 | C11 | H4 | H5 | 119.9° | 120.0° |
| C11 | C12 | H6 | H7 | 119.2° | 120.0° |
| C12 | C11 | N10 | H25 | 29.6° | 0.1° |
| C3 | C2 | N6 | C5 | 1.1° | 0.2° |
| C3 | C2 | N6 | C1 | 174.6° | 179.7° |
| C3 | C2 | C1 | H1 | 174.1° | 89.7° |
| C3 | C2 | C1 | H2 | 65.9° | 30.4° |
| C3 | C2 | C1 | H3 | 54.0° | 150.3° |
| C11 | N10 | C8 | H25 | 180.0° | 179.9° |
| C11 | N10 | C8 | N7 | 178.0° | 180.0° |
| N10 | C11 | H4 | H5 | 119.9° | 120.0° |
| N10 | C11 | C12 | H6 | 150.4° | 175.0° |
| N10 | C11 | C12 | H7 | 90.1° | 55.0° |
| N10 | C8 | N7 | C5 | 175.5° | 180.0° |
| C8 | N10 | C11 | H4 | 30.4° | 59.9° |
| C8 | N10 | C11 | H5 | 89.6° | 60.0° |
| N10 | C8 | N7 | H26 | 4.5° | 0.0° |
| C8 | N7 | C5 | H26 | 180.0° | 180.0° |
| C8 | N7 | C5 | N6 | 170.2° | 180.0° |
| N7 | C8 | N10 | H25 | 2.0° | 0.1° |
| N7 | C5 | N6 | C2 | 173.3° | 180.0° |
| C5 | N6 | C2 | C1 | 175.7° | 179.9° |
| N6 | C5 | N7 | H26 | 9.8° | 0.0° |
| N6 | C2 | C1 | H1 | 0.0° | 90.0° |
| N6 | C2 | C1 | H2 | 120.0° | 150.0° |
| N6 | C2 | C1 | H3 | 120.0° | 30.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C11 | C12 | H6 | 30.4° | 55.0° |
| H4 | C11 | C12 | H7 | 149.9° | 65.1° |
| H4 | C11 | N10 | H25 | 149.6° | 120.0° |
| H5 | C11 | C12 | H6 | 89.5° | 65.0° |
| H5 | C11 | C12 | H7 | 29.9° | 175.0° |
| H5 | C11 | N10 | H25 | 90.5° | 120.1° |
| H8 | C14 | C15 | H10 | 117.3° | 60.0° |
| H8 | C14 | C15 | H11 | 124.0° | 180.0° |
| H9 | C14 | C15 | H10 | 2.6° | 179.9° |
| H9 | C14 | C15 | H11 | 116.1° | 60.0° |
| H12 | C17 | H13 | H14 | 120.0° | 119.9° |
| H15 | C18 | H16 | H17 | 120.0° | 120.0° |
| H18 | C19 | H19 | H20 | 120.0° | 120.0° |
| H21 | C23 | C24 | H22 | 3.5° | 0.1° |
| H23 | C26 | C27 | H24 | 3.0° | 0.5° |
