WAZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C23 | doub | 1.22Å | 1.23Å | |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C3 | sing | 1.43Å | 1.41Å | |
| N25 | C23 | sing | 1.35Å | 1.38Å | |
| N25 | C10 | sing | 1.37Å | 1.36Å | |
| C23 | C12 | sing | 1.47Å | 1.48Å | |
| C10 | N9 | sing | 1.38Å | 1.36Å | |
| C10 | N11 | doub | 1.31Å | 1.33Å | |
| N9 | C4 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.35Å | |
| C12 | N11 | sing | 1.37Å | 1.38Å | |
| C13 | C14 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C21 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | S20 | sing | 1.76Å | 1.73Å | Aromatic |
| C17 | N18 | sing | 1.34Å | 1.40Å | Aromatic |
| S20 | C19 | sing | 1.71Å | 1.73Å | Aromatic |
| N18 | C19 | doub | 1.28Å | 1.29Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| N25 | H21 | sing | 0.97Å | 1.00Å | |
| N9 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C23 | N25 | 125.8° | 127.3° |
| O24 | C23 | C12 | 130.5° | 127.3° |
| C1 | O2 | C3 | 112.9° | 114.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.4° |
| O2 | C3 | C4 | 109.2° | 109.5° |
| O2 | C3 | H4 | 109.6° | 109.4° |
| O2 | C3 | H5 | 109.5° | 109.4° |
| C23 | N25 | C10 | 107.8° | 108.4° |
| N25 | C23 | C12 | 103.7° | 105.5° |
| C23 | N25 | H21 | 126.1° | 125.8° |
| N25 | C10 | N9 | 116.7° | 124.4° |
| N25 | C10 | N11 | 114.5° | 111.1° |
| C10 | N25 | H21 | 126.1° | 125.8° |
| C23 | C12 | C13 | 122.1° | 127.1° |
| C23 | C12 | N11 | 108.9° | 105.8° |
| N9 | C10 | N11 | 128.8° | 124.5° |
| C10 | N9 | C4 | 133.2° | 120.0° |
| C10 | N9 | H22 | 113.4° | 120.0° |
| C10 | N11 | C12 | 105.2° | 109.3° |
| N9 | C4 | C3 | 110.2° | 109.4° |
| N9 | C4 | C5 | 112.5° | 109.5° |
| N9 | C4 | H11 | 108.0° | 109.5° |
| C4 | N9 | H22 | 113.4° | 120.0° |
| C3 | C4 | C5 | 111.5° | 109.5° |
| C4 | C3 | H4 | 109.6° | 109.5° |
| C4 | C3 | H5 | 109.6° | 109.5° |
| C3 | C4 | H11 | 107.3° | 109.4° |
| C13 | C12 | N11 | 129.0° | 127.1° |
| C12 | C13 | C14 | 129.9° | 120.0° |
| C12 | C13 | H6 | 115.0° | 120.0° |
| C13 | C14 | C15 | 120.7° | 120.2° |
| C13 | C14 | C22 | 120.7° | 120.2° |
| C14 | C13 | H6 | 115.0° | 120.0° |
| C4 | C5 | C6 | 114.8° | 109.5° |
| C5 | C4 | H11 | 107.2° | 109.5° |
| C4 | C5 | H12 | 108.1° | 109.5° |
| C4 | C5 | H13 | 108.1° | 109.5° |
| C5 | C6 | C8 | 111.5° | 109.5° |
| C5 | C6 | C7 | 111.3° | 109.5° |
| C6 | C5 | H12 | 108.1° | 109.5° |
| C6 | C5 | H13 | 108.1° | 109.4° |
| C5 | C6 | H14 | 107.8° | 109.5° |
| C15 | C14 | C22 | 118.5° | 119.6° |
| C14 | C15 | C16 | 121.6° | 120.6° |
| C14 | C15 | H7 | 119.2° | 119.7° |
| C14 | C22 | C21 | 120.0° | 119.8° |
| C14 | C22 | H10 | 120.0° | 120.1° |
| C15 | C16 | C17 | 119.6° | 120.7° |
| C16 | C15 | H7 | 119.2° | 119.7° |
| C15 | C16 | H8 | 120.2° | 119.7° |
| C22 | C21 | C17 | 121.4° | 120.4° |
| C22 | C21 | S20 | 129.0° | 131.6° |
| C21 | C22 | H10 | 120.0° | 120.1° |
| C8 | C6 | C7 | 110.4° | 109.4° |
| C8 | C6 | H14 | 107.9° | 109.4° |
| C6 | C8 | H18 | 109.5° | 109.4° |
| C6 | C8 | H19 | 109.5° | 109.5° |
| C6 | C8 | H20 | 109.5° | 109.5° |
| C7 | C6 | H14 | 107.9° | 109.5° |
| C6 | C7 | H15 | 109.5° | 109.5° |
| C6 | C7 | H16 | 109.5° | 109.5° |
| C6 | C7 | H17 | 109.5° | 109.5° |
| C16 | C17 | C21 | 118.9° | 118.8° |
| C16 | C17 | N18 | 126.4° | 129.4° |
| C17 | C16 | H8 | 120.2° | 119.6° |
| C17 | C21 | S20 | 109.6° | 108.0° |
| C21 | C17 | N18 | 114.7° | 111.7° |
| C21 | S20 | C19 | 88.8° | 90.8° |
| C17 | N18 | C19 | 109.8° | 117.9° |
| S20 | C19 | N18 | 117.1° | 111.5° |
| S20 | C19 | H9 | 121.5° | 124.2° |
| N18 | C19 | H9 | 121.5° | 124.2° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.4° | 109.5° |
| H15 | C7 | H17 | 109.4° | 109.4° |
| H16 | C7 | H17 | 109.5° | 109.4° |
| H18 | C8 | H19 | 109.4° | 109.4° |
| H18 | C8 | H20 | 109.5° | 109.5° |
| H19 | C8 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C23 | N25 | C12 | 179.2° | 179.9° |
| O24 | C23 | N25 | C10 | 179.2° | 180.0° |
| O24 | C23 | C12 | C13 | 0.4° | 0.1° |
| O24 | C23 | C12 | N11 | 179.2° | 179.9° |
| O24 | C23 | N25 | H21 | 0.8° | 0.1° |
| C1 | O2 | C3 | C4 | 109.4° | 180.0° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | O2 | C3 | H4 | 130.6° | 60.0° |
| C1 | O2 | C3 | H5 | 10.6° | 60.0° |
| O2 | C3 | C4 | N9 | 44.7° | 65.0° |
| O2 | C3 | C4 | H4 | 120.0° | 120.0° |
| O2 | C3 | C4 | H5 | 119.9° | 120.0° |
| O2 | C3 | C4 | C5 | 80.9° | 55.0° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 180.0° |
| O2 | C3 | H4 | H5 | 120.1° | 119.9° |
| O2 | C3 | C4 | H11 | 162.1° | 175.0° |
| C23 | N25 | C10 | H21 | 180.0° | 179.9° |
| C23 | N25 | C10 | N9 | 180.0° | 180.0° |
| C23 | N25 | C10 | N11 | 0.1° | 0.2° |
| N25 | C23 | C12 | C13 | 179.6° | 179.8° |
| N25 | C23 | C12 | N11 | 0.0° | 0.0° |
| C10 | N25 | C23 | C12 | 0.0° | 0.1° |
| N25 | C10 | N9 | N11 | 180.0° | 179.8° |
| N25 | C10 | N9 | C4 | 179.5° | 179.7° |
| N25 | C10 | N11 | C12 | 0.1° | 0.2° |
| N25 | C10 | N9 | H22 | 0.5° | 0.1° |
| C23 | C12 | N11 | C10 | 0.0° | 0.1° |
| C23 | C12 | C13 | N11 | 179.5° | 179.7° |
| C23 | C12 | C13 | C14 | 179.9° | 175.0° |
| C23 | C12 | C13 | H6 | 0.1° | 5.0° |
| C12 | C23 | N25 | H21 | 180.0° | 180.0° |
| C10 | N9 | C4 | H22 | 180.0° | 179.9° |
| C10 | N9 | C4 | C3 | 147.3° | 85.0° |
| N9 | C10 | N11 | C12 | 180.0° | 180.0° |
| C10 | N9 | C4 | C5 | 22.2° | 155.0° |
| C10 | N9 | C4 | H11 | 95.8° | 34.9° |
| N9 | C10 | N25 | H21 | 0.0° | 0.1° |
| N11 | C10 | N9 | C4 | 0.5° | 0.1° |
| C10 | N11 | C12 | C13 | 179.5° | 179.9° |
| N11 | C10 | N25 | H21 | 179.9° | 179.9° |
| N11 | C10 | N9 | H22 | 179.5° | 179.9° |
| N9 | C4 | C3 | C5 | 125.6° | 120.0° |
| N9 | C4 | C3 | H11 | 117.3° | 120.0° |
| N9 | C4 | C5 | H11 | 118.5° | 120.1° |
| N9 | C4 | C5 | C6 | 126.8° | 65.0° |
| N9 | C4 | C3 | H4 | 75.2° | 55.0° |
| N9 | C4 | C3 | H5 | 164.7° | 175.0° |
| N9 | C4 | C5 | H12 | 112.4° | 175.0° |
| N9 | C4 | C5 | H13 | 6.0° | 54.9° |
| C3 | C4 | C5 | H11 | 117.1° | 120.0° |
| C3 | C4 | C5 | C6 | 108.8° | 175.0° |
| C4 | C3 | H4 | H5 | 120.2° | 120.1° |
| C3 | C4 | C5 | H12 | 12.0° | 55.0° |
| C3 | C4 | C5 | H13 | 130.4° | 65.0° |
| C3 | C4 | N9 | H22 | 32.7° | 95.1° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 166.5° | 174.0° |
| C12 | C13 | C14 | C22 | 12.7° | 5.7° |
| N11 | C12 | C13 | C14 | 0.6° | 5.3° |
| N11 | C12 | C13 | H6 | 179.4° | 174.7° |
| C13 | C14 | C15 | C22 | 179.3° | 179.7° |
| C13 | C14 | C15 | C16 | 179.1° | 180.0° |
| C13 | C14 | C22 | C21 | 179.2° | 179.8° |
| C13 | C14 | C15 | H7 | 0.9° | 0.0° |
| C13 | C14 | C22 | H10 | 0.8° | 0.0° |
| C4 | C5 | C6 | H12 | 120.8° | 120.0° |
| C4 | C5 | C6 | H13 | 120.8° | 120.0° |
| C4 | C5 | C6 | C8 | 59.2° | 175.0° |
| C4 | C5 | C6 | C7 | 177.1° | 65.0° |
| C5 | C4 | C3 | H4 | 159.1° | 175.0° |
| C5 | C4 | C3 | H5 | 39.1° | 64.9° |
| C4 | C5 | H12 | H13 | 117.6° | 120.0° |
| C4 | C5 | C6 | H14 | 59.0° | 55.0° |
| C5 | C4 | N9 | H22 | 157.8° | 24.9° |
| C5 | C6 | C8 | C7 | 124.2° | 120.0° |
| C5 | C6 | C8 | H14 | 118.1° | 120.0° |
| C5 | C6 | C7 | H14 | 118.0° | 120.0° |
| C6 | C5 | C4 | H11 | 8.4° | 55.0° |
| C6 | C5 | H12 | H13 | 117.6° | 120.0° |
| C5 | C6 | C7 | H15 | 180.0° | 60.0° |
| C5 | C6 | C7 | H16 | 60.0° | 180.0° |
| C5 | C6 | C7 | H17 | 60.0° | 60.0° |
| C5 | C6 | C8 | H18 | 180.0° | 60.0° |
| C5 | C6 | C8 | H19 | 60.0° | 180.0° |
| C5 | C6 | C8 | H20 | 60.0° | 60.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C22 | C21 | 0.1° | 0.5° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | H6 | 13.5° | 5.9° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C15 | C14 | C22 | H10 | 179.9° | 179.7° |
| C22 | C14 | C15 | C16 | 0.1° | 0.3° |
| C14 | C22 | C21 | H10 | 180.0° | 179.8° |
| C14 | C22 | C21 | C17 | 0.1° | 0.5° |
| C14 | C22 | C21 | S20 | 179.1° | 179.8° |
| C22 | C14 | C13 | H6 | 167.3° | 174.3° |
| C22 | C14 | C15 | H7 | 179.9° | 179.8° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | C21 | 0.1° | 0.1° |
| C15 | C16 | C17 | N18 | 179.3° | 180.0° |
| C22 | C21 | C17 | C16 | 0.2° | 0.2° |
| C22 | C21 | C17 | S20 | 179.2° | 179.8° |
| C22 | C21 | C17 | N18 | 179.3° | 179.8° |
| C22 | C21 | S20 | C19 | 179.2° | 179.8° |
| C8 | C6 | C7 | H14 | 117.6° | 120.0° |
| C8 | C6 | C5 | H12 | 61.6° | 65.0° |
| C8 | C6 | C5 | H13 | 180.0° | 55.0° |
| C8 | C6 | C7 | H15 | 55.7° | 60.0° |
| C8 | C6 | C7 | H16 | 64.3° | 60.0° |
| C8 | C6 | C7 | H17 | 175.7° | 180.0° |
| C6 | C8 | H18 | H19 | 120.0° | 120.0° |
| C6 | C8 | H18 | H20 | 120.0° | 120.0° |
| C6 | C8 | H19 | H20 | 120.0° | 120.0° |
| C7 | C6 | C5 | H12 | 62.1° | 55.0° |
| C7 | C6 | C5 | H13 | 56.3° | 175.0° |
| C6 | C7 | H15 | H16 | 120.0° | 120.0° |
| C6 | C7 | H15 | H17 | 120.0° | 120.0° |
| C6 | C7 | H16 | H17 | 120.0° | 120.0° |
| C7 | C6 | C8 | H18 | 55.8° | 180.0° |
| C7 | C6 | C8 | H19 | 175.8° | 60.0° |
| C7 | C6 | C8 | H20 | 64.2° | 60.0° |
| C16 | C17 | C21 | N18 | 179.5° | 180.0° |
| C16 | C17 | C21 | S20 | 179.4° | 180.0° |
| C16 | C17 | N18 | C19 | 179.3° | 180.0° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C17 | C21 | S20 | C19 | 0.1° | 0.0° |
| C21 | C17 | N18 | C19 | 0.1° | 0.0° |
| C21 | C17 | C16 | H8 | 179.9° | 180.0° |
| C17 | C21 | C22 | H10 | 179.9° | 179.8° |
| S20 | C21 | C17 | N18 | 0.1° | 0.0° |
| C21 | S20 | C19 | N18 | 0.0° | 0.0° |
| C21 | S20 | C19 | H9 | 179.9° | 180.0° |
| S20 | C21 | C22 | H10 | 0.9° | 0.0° |
| C17 | N18 | C19 | S20 | 0.1° | 0.0° |
| N18 | C17 | C16 | H8 | 0.7° | 0.0° |
| C17 | N18 | C19 | H9 | 180.0° | 180.0° |
| S20 | C19 | N18 | H9 | 180.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H11 | 42.1° | 65.0° |
| H5 | C3 | C4 | H11 | 78.0° | 55.1° |
| H7 | C15 | C16 | H8 | 0.0° | 0.0° |
| H11 | C4 | C5 | H12 | 129.1° | 65.0° |
| H11 | C4 | C5 | H13 | 112.4° | 175.0° |
| H11 | C4 | N9 | H22 | 84.2° | 145.0° |
| H12 | C5 | C6 | H14 | 179.8° | 175.1° |
| H13 | C5 | C6 | H14 | 61.8° | 65.0° |
| H14 | C6 | C7 | H15 | 62.0° | 180.0° |
| H14 | C6 | C7 | H16 | 178.0° | 60.0° |
| H14 | C6 | C7 | H17 | 58.0° | 60.0° |
| H14 | C6 | C8 | H18 | 61.9° | 60.0° |
| H14 | C6 | C8 | H19 | 58.1° | 60.0° |
| H14 | C6 | C8 | H20 | 178.1° | 180.0° |
| H15 | C7 | H16 | H17 | 119.9° | 119.9° |
| H18 | C8 | H19 | H20 | 120.0° | 120.0° |
