WFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C11 | doub | 1.21Å | 1.24Å | |
| O14 | C11 | sing | 1.34Å | 1.24Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C20 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | N4 | sing | 1.47Å | 1.45Å | |
| O12 | C3 | doub | 1.22Å | 1.24Å | |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C3 | sing | 1.35Å | 1.44Å | |
| N4 | C9 | sing | 1.36Å | 1.40Å | |
| C3 | C1 | sing | 1.43Å | 1.46Å | |
| C18 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C6 | sing | 1.48Å | 1.51Å | |
| C9 | N5 | doub | 1.30Å | 1.43Å | |
| C1 | C6 | sing | 1.46Å | 1.52Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.46Å | Aromatic |
| C6 | C8 | doub | 1.33Å | 1.44Å | Aromatic |
| N5 | C2 | sing | 1.35Å | 1.42Å | |
| C2 | S7 | sing | 1.76Å | 1.55Å | Aromatic |
| C8 | S7 | sing | 1.75Å | 1.62Å | Aromatic |
| C8 | C16 | sing | 1.51Å | 1.48Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| O14 | H2 | sing | 0.97Å | 0.95Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C11 | O14 | 120.6° | 120.0° |
| O15 | C11 | C10 | 120.2° | 120.0° |
| O14 | C11 | C10 | 119.2° | 120.0° |
| C11 | O14 | H2 | 109.5° | 117.0° |
| C11 | C10 | C17 | 109.0° | 109.5° |
| C11 | C10 | N4 | 114.5° | 109.5° |
| C11 | C10 | H1 | 107.6° | 109.5° |
| C20 | C17 | C10 | 117.4° | 109.5° |
| C20 | C17 | H6 | 107.5° | 109.5° |
| C20 | C17 | H7 | 107.5° | 109.5° |
| C17 | C20 | H10 | 109.5° | 109.5° |
| C17 | C20 | H11 | 109.5° | 109.5° |
| C17 | C20 | H12 | 109.4° | 109.5° |
| C17 | C10 | N4 | 110.0° | 109.5° |
| C17 | C10 | H1 | 107.2° | 109.5° |
| C10 | C17 | H6 | 107.4° | 109.5° |
| C10 | C17 | H7 | 107.4° | 109.5° |
| C10 | N4 | C3 | 127.8° | 119.8° |
| C10 | N4 | C9 | 110.2° | 119.8° |
| N4 | C10 | H1 | 108.3° | 109.4° |
| O12 | C3 | N4 | 125.1° | 120.6° |
| O12 | C3 | C1 | 121.0° | 120.7° |
| C23 | C21 | C18 | 121.8° | 120.1° |
| C21 | C23 | C22 | 119.6° | 120.3° |
| C23 | C21 | H13 | 119.1° | 120.0° |
| C21 | C23 | H15 | 120.2° | 119.8° |
| C21 | C18 | C13 | 119.2° | 119.9° |
| C21 | C18 | H8 | 120.4° | 120.1° |
| C18 | C21 | H13 | 119.1° | 119.9° |
| C23 | C22 | C19 | 118.6° | 120.1° |
| C23 | C22 | H14 | 120.7° | 120.0° |
| C22 | C23 | H15 | 120.2° | 119.9° |
| C3 | N4 | C9 | 121.8° | 120.4° |
| N4 | C3 | C1 | 113.8° | 118.7° |
| N4 | C9 | N5 | 122.8° | 121.8° |
| N4 | C9 | H16 | 118.6° | 119.1° |
| C3 | C1 | C6 | 127.9° | 129.9° |
| C3 | C1 | C2 | 125.3° | 117.9° |
| C18 | C13 | C19 | 118.8° | 119.7° |
| C18 | C13 | C6 | 122.4° | 120.2° |
| C13 | C18 | H8 | 120.4° | 120.0° |
| C22 | C19 | C13 | 122.0° | 119.9° |
| C22 | C19 | H9 | 119.0° | 120.0° |
| C19 | C22 | H14 | 120.7° | 119.9° |
| C19 | C13 | C6 | 118.8° | 120.1° |
| C13 | C19 | H9 | 119.0° | 120.1° |
| C13 | C6 | C1 | 127.5° | 122.8° |
| C13 | C6 | C8 | 124.6° | 122.9° |
| C9 | N5 | C2 | 119.4° | 121.8° |
| N5 | C9 | H16 | 118.6° | 119.1° |
| C6 | C1 | C2 | 106.8° | 112.2° |
| C1 | C6 | C8 | 108.0° | 114.3° |
| C1 | C2 | N5 | 116.7° | 119.5° |
| C1 | C2 | S7 | 114.9° | 109.9° |
| C6 | C8 | S7 | 112.7° | 111.2° |
| C6 | C8 | C16 | 124.4° | 124.4° |
| N5 | C2 | S7 | 128.3° | 130.6° |
| C2 | S7 | C8 | 97.6° | 92.3° |
| S7 | C8 | C16 | 122.9° | 124.4° |
| C8 | C16 | H3 | 109.5° | 109.5° |
| C8 | C16 | H4 | 109.5° | 109.5° |
| C8 | C16 | H5 | 109.5° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H3 | C16 | H5 | 109.4° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.4° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H12 | 109.5° | 109.4° |
| H11 | C20 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C11 | O14 | C10 | 179.0° | 180.0° |
| O15 | C11 | C10 | C17 | 54.4° | 120.0° |
| O15 | C11 | C10 | N4 | 69.2° | 0.0° |
| O15 | C11 | C10 | H1 | 170.3° | 120.0° |
| O15 | C11 | O14 | H2 | 0.0° | 0.1° |
| O14 | C11 | C10 | C17 | 124.5° | 60.0° |
| O14 | C11 | C10 | N4 | 111.8° | 180.0° |
| O14 | C11 | C10 | H1 | 8.6° | 60.0° |
| C11 | C10 | C17 | C20 | 60.0° | 175.0° |
| C11 | C10 | C17 | N4 | 126.3° | 120.0° |
| C11 | C10 | C17 | H1 | 116.2° | 120.0° |
| C11 | C10 | N4 | H1 | 120.1° | 120.0° |
| C11 | C10 | N4 | C3 | 30.0° | 120.0° |
| C11 | C10 | N4 | C9 | 153.8° | 60.0° |
| C10 | C11 | O14 | H2 | 179.0° | 179.9° |
| C11 | C10 | C17 | H6 | 178.8° | 65.0° |
| C11 | C10 | C17 | H7 | 61.1° | 55.0° |
| C20 | C17 | C10 | H6 | 121.1° | 120.0° |
| C20 | C17 | C10 | H7 | 121.1° | 120.0° |
| C20 | C17 | C10 | N4 | 66.2° | 65.0° |
| C20 | C17 | C10 | H1 | 176.2° | 55.0° |
| C20 | C17 | H6 | H7 | 116.5° | 120.0° |
| C17 | C20 | H10 | H11 | 120.0° | 120.0° |
| C17 | C20 | H10 | H12 | 120.0° | 120.0° |
| C17 | C20 | H11 | H12 | 120.0° | 120.0° |
| C17 | C10 | N4 | H1 | 116.8° | 120.0° |
| C17 | C10 | N4 | C3 | 93.1° | 120.0° |
| C17 | C10 | N4 | C9 | 83.1° | 60.0° |
| C10 | C17 | H6 | H7 | 116.4° | 120.0° |
| C10 | C17 | C20 | H10 | 180.0° | 60.0° |
| C10 | C17 | C20 | H11 | 60.0° | 60.0° |
| C10 | C17 | C20 | H12 | 60.0° | 180.0° |
| C10 | N4 | C3 | O12 | 5.1° | 0.0° |
| C10 | N4 | C3 | C9 | 175.8° | 180.0° |
| C10 | N4 | C3 | C1 | 177.0° | 180.0° |
| C10 | N4 | C9 | N5 | 179.0° | 179.7° |
| N4 | C10 | C17 | H6 | 54.9° | 55.0° |
| N4 | C10 | C17 | H7 | 172.6° | 175.0° |
| C10 | N4 | C9 | H16 | 1.0° | 0.0° |
| O12 | C3 | N4 | C1 | 177.9° | 180.0° |
| O12 | C3 | N4 | C9 | 179.1° | 180.0° |
| O12 | C3 | C1 | C6 | 3.8° | 0.0° |
| O12 | C3 | C1 | C2 | 179.8° | 179.7° |
| C23 | C21 | C18 | H13 | 180.0° | 179.8° |
| C21 | C23 | C22 | H15 | 180.0° | 179.8° |
| C23 | C21 | C18 | C13 | 0.7° | 0.1° |
| C21 | C23 | C22 | C19 | 0.1° | 0.5° |
| C23 | C21 | C18 | H8 | 179.3° | 180.0° |
| C21 | C23 | C22 | H14 | 179.9° | 179.9° |
| C18 | C21 | C23 | C22 | 0.8° | 0.2° |
| C21 | C18 | C13 | H8 | 180.0° | 180.0° |
| C21 | C18 | C13 | C19 | 0.2° | 0.0° |
| C21 | C18 | C13 | C6 | 177.1° | 179.7° |
| C18 | C21 | C23 | H15 | 179.2° | 180.0° |
| C23 | C22 | C19 | H14 | 180.0° | 179.4° |
| C23 | C22 | C19 | C13 | 1.0° | 0.5° |
| C23 | C22 | C19 | H9 | 179.0° | 179.4° |
| C22 | C23 | C21 | H13 | 179.3° | 180.0° |
| C3 | N4 | C9 | N5 | 2.5° | 0.3° |
| N4 | C3 | C1 | C6 | 178.1° | 180.0° |
| N4 | C3 | C1 | C2 | 1.8° | 0.3° |
| C3 | N4 | C10 | H1 | 150.1° | 0.0° |
| C3 | N4 | C9 | H16 | 177.5° | 180.0° |
| C9 | N4 | C3 | C1 | 1.2° | 0.0° |
| N4 | C9 | N5 | H16 | 180.0° | 179.7° |
| N4 | C9 | N5 | C2 | 4.2° | 0.4° |
| C9 | N4 | C10 | H1 | 33.7° | 180.0° |
| C3 | C1 | C6 | C13 | 1.8° | 0.2° |
| C3 | C1 | C6 | C2 | 176.9° | 179.7° |
| C3 | C1 | C6 | C8 | 178.9° | 179.7° |
| C3 | C1 | C2 | N5 | 3.5° | 0.3° |
| C3 | C1 | C2 | S7 | 180.0° | 179.8° |
| C18 | C13 | C19 | C22 | 1.0° | 0.2° |
| C18 | C13 | C19 | C6 | 177.1° | 179.8° |
| C18 | C13 | C6 | C1 | 64.5° | 64.7° |
| C18 | C13 | C6 | C8 | 114.7° | 115.2° |
| C18 | C13 | C19 | H9 | 179.0° | 179.7° |
| C13 | C18 | C21 | H13 | 179.3° | 179.7° |
| C22 | C19 | C13 | H9 | 180.0° | 180.0° |
| C22 | C19 | C13 | C6 | 178.1° | 180.0° |
| C19 | C22 | C23 | H15 | 179.9° | 179.7° |
| C19 | C13 | C6 | C1 | 118.5° | 115.0° |
| C19 | C13 | C6 | C8 | 62.3° | 65.0° |
| C19 | C13 | C18 | H8 | 179.8° | 180.0° |
| C13 | C19 | C22 | H14 | 179.0° | 180.0° |
| C13 | C6 | C1 | C8 | 179.3° | 180.0° |
| C13 | C6 | C1 | C2 | 178.7° | 179.9° |
| C13 | C6 | C8 | S7 | 179.8° | 180.0° |
| C13 | C6 | C8 | C16 | 1.1° | 0.0° |
| C6 | C13 | C18 | H8 | 2.8° | 0.3° |
| C6 | C13 | C19 | H9 | 1.9° | 0.0° |
| C9 | N5 | C2 | C1 | 4.4° | 0.1° |
| C9 | N5 | C2 | S7 | 179.6° | 179.9° |
| C6 | C1 | C2 | N5 | 179.6° | 180.0° |
| C6 | C1 | C2 | S7 | 3.0° | 0.0° |
| C1 | C6 | C8 | S7 | 0.5° | 0.0° |
| C1 | C6 | C8 | C16 | 178.3° | 180.0° |
| C2 | C1 | C6 | C8 | 2.0° | 0.0° |
| C1 | C2 | N5 | S7 | 176.0° | 180.0° |
| C1 | C2 | S7 | C8 | 2.5° | 0.0° |
| C6 | C8 | S7 | C2 | 1.1° | 0.0° |
| C6 | C8 | S7 | C16 | 178.8° | 180.0° |
| C6 | C8 | C16 | H3 | 178.6° | 90.0° |
| C6 | C8 | C16 | H4 | 58.6° | 150.0° |
| C6 | C8 | C16 | H5 | 61.4° | 30.0° |
| N5 | C2 | S7 | C8 | 178.6° | 180.0° |
| C2 | N5 | C9 | H16 | 175.8° | 179.9° |
| C2 | S7 | C8 | C16 | 179.9° | 180.0° |
| S7 | C8 | C16 | H3 | 0.0° | 90.0° |
| S7 | C8 | C16 | H4 | 120.0° | 30.0° |
| S7 | C8 | C16 | H5 | 120.0° | 150.0° |
| C8 | C16 | H3 | H4 | 120.0° | 120.0° |
| C8 | C16 | H3 | H5 | 120.0° | 120.0° |
| C8 | C16 | H4 | H5 | 120.0° | 120.0° |
| H1 | C10 | C17 | H6 | 62.6° | 175.0° |
| H1 | C10 | C17 | H7 | 55.1° | 65.0° |
| H3 | C16 | H4 | H5 | 120.0° | 120.0° |
| H6 | C17 | C20 | H10 | 58.9° | 180.0° |
| H6 | C17 | C20 | H11 | 61.1° | 60.0° |
| H6 | C17 | C20 | H12 | 178.9° | 60.0° |
| H7 | C17 | C20 | H10 | 58.9° | 60.0° |
| H7 | C17 | C20 | H11 | 178.9° | 180.0° |
| H7 | C17 | C20 | H12 | 61.1° | 59.9° |
| H8 | C18 | C21 | H13 | 0.7° | 0.2° |
| H9 | C19 | C22 | H14 | 1.0° | 0.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.0° |
| H13 | C21 | C23 | H15 | 0.7° | 0.2° |
| H14 | C22 | C23 | H15 | 0.1° | 0.3° |
