WFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.46Å | Aromatic |
| C1 | C3 | sing | 1.43Å | 1.46Å | |
| C3 | N4 | sing | 1.35Å | 1.44Å | |
| C2 | N5 | sing | 1.35Å | 1.42Å | |
| C1 | C6 | sing | 1.46Å | 1.52Å | Aromatic |
| C2 | S7 | sing | 1.76Å | 1.55Å | Aromatic |
| C6 | C8 | doub | 1.33Å | 1.44Å | Aromatic |
| S7 | C8 | sing | 1.75Å | 1.62Å | Aromatic |
| N4 | C9 | sing | 1.36Å | 1.40Å | |
| N5 | C9 | doub | 1.30Å | 1.43Å | |
| N4 | C10 | sing | 1.46Å | 1.45Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C3 | O12 | doub | 1.22Å | 1.24Å | |
| C6 | C13 | sing | 1.48Å | 1.51Å | |
| C11 | O14 | doub | 1.21Å | 1.24Å | |
| C11 | O15 | sing | 1.34Å | 1.24Å | |
| C8 | C16 | sing | 1.51Å | 1.48Å | |
| C10 | C17 | sing | 1.53Å | 1.54Å | |
| C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C20 | sing | 1.53Å | 1.51Å | |
| C18 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.08Å | 1.08Å | |
| C19 | H33 | sing | 1.08Å | 1.08Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.08Å | 1.08Å | |
| C22 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 125.3° | 117.8° |
| C1 | C2 | N5 | 116.7° | 119.5° |
| C2 | C1 | C6 | 106.8° | 112.2° |
| C1 | C2 | S7 | 114.9° | 109.9° |
| C1 | C3 | N4 | 113.8° | 118.8° |
| C3 | C1 | C6 | 127.9° | 130.0° |
| C1 | C3 | O12 | 121.0° | 120.6° |
| C3 | N4 | C9 | 121.8° | 120.3° |
| C3 | N4 | C10 | 127.8° | 119.9° |
| N4 | C3 | O12 | 125.1° | 120.6° |
| N5 | C2 | S7 | 128.3° | 130.6° |
| C2 | N5 | C9 | 119.4° | 121.7° |
| C1 | C6 | C8 | 108.0° | 114.4° |
| C1 | C6 | C13 | 127.5° | 122.8° |
| C2 | S7 | C8 | 97.6° | 92.3° |
| C6 | C8 | S7 | 112.7° | 111.1° |
| C8 | C6 | C13 | 124.6° | 122.8° |
| C6 | C8 | C16 | 124.4° | 124.4° |
| S7 | C8 | C16 | 122.9° | 124.4° |
| N4 | C9 | N5 | 122.8° | 121.8° |
| C9 | N4 | C10 | 110.2° | 119.9° |
| N4 | C9 | H24 | 118.6° | 119.0° |
| N5 | C9 | H24 | 118.6° | 119.1° |
| N4 | C10 | C11 | 114.5° | 109.5° |
| N4 | C10 | C17 | 110.0° | 109.5° |
| N4 | C10 | H25 | 108.3° | 109.5° |
| C10 | C11 | O14 | 119.2° | 120.0° |
| C10 | C11 | O15 | 120.2° | 120.0° |
| C11 | C10 | C17 | 109.0° | 109.4° |
| C11 | C10 | H25 | 107.6° | 109.5° |
| C6 | C13 | C18 | 122.4° | 120.1° |
| C6 | C13 | C19 | 118.8° | 120.1° |
| O14 | C11 | O15 | 120.6° | 120.0° |
| C11 | O15 | H1 | 109.5° | 117.0° |
| C8 | C16 | H27 | 109.5° | 109.5° |
| C8 | C16 | H29 | 109.5° | 109.5° |
| C8 | C16 | H28 | 109.5° | 109.5° |
| C10 | C17 | C20 | 117.4° | 109.4° |
| C17 | C10 | H25 | 107.2° | 109.5° |
| C10 | C17 | H31 | 107.4° | 109.5° |
| C10 | C17 | H30 | 107.4° | 109.5° |
| C18 | C13 | C19 | 118.8° | 119.8° |
| C13 | C18 | C21 | 119.2° | 119.8° |
| C13 | C18 | H32 | 120.4° | 120.1° |
| C13 | C19 | C22 | 122.0° | 119.9° |
| C13 | C19 | H33 | 119.0° | 120.1° |
| C20 | C17 | H31 | 107.5° | 109.5° |
| C20 | C17 | H30 | 107.5° | 109.4° |
| C17 | C20 | H36 | 109.5° | 109.5° |
| C17 | C20 | H35 | 109.5° | 109.5° |
| C17 | C20 | H34 | 109.4° | 109.5° |
| C18 | C21 | C23 | 121.8° | 120.1° |
| C21 | C18 | H32 | 120.4° | 120.1° |
| C18 | C21 | H37 | 119.1° | 119.9° |
| C19 | C22 | C23 | 118.6° | 120.1° |
| C22 | C19 | H33 | 119.0° | 120.1° |
| C19 | C22 | H38 | 120.7° | 119.9° |
| C21 | C23 | C22 | 119.6° | 120.3° |
| C23 | C21 | H37 | 119.1° | 119.9° |
| C21 | C23 | H39 | 120.2° | 119.9° |
| C23 | C22 | H38 | 120.7° | 119.9° |
| C22 | C23 | H39 | 120.2° | 119.9° |
| H27 | C16 | H29 | 109.5° | 109.5° |
| H27 | C16 | H28 | 109.4° | 109.5° |
| H29 | C16 | H28 | 109.5° | 109.4° |
| H31 | C17 | H30 | 109.5° | 109.6° |
| H36 | C20 | H35 | 109.5° | 109.5° |
| H36 | C20 | H34 | 109.5° | 109.4° |
| H35 | C20 | H34 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C6 | 176.3° | 179.6° |
| C2 | C1 | C3 | N4 | 1.8° | 0.0° |
| C1 | C2 | N5 | S7 | 176.0° | 180.0° |
| C2 | C1 | C6 | C8 | 2.0° | 0.0° |
| C1 | C2 | S7 | C8 | 2.5° | 0.4° |
| C1 | C2 | N5 | C9 | 4.4° | 0.0° |
| C2 | C1 | C3 | O12 | 179.8° | 180.0° |
| C2 | C1 | C6 | C13 | 178.7° | 180.0° |
| C1 | C3 | N4 | O12 | 177.9° | 179.9° |
| C3 | C1 | C2 | N5 | 3.5° | 0.1° |
| C3 | C1 | C2 | S7 | 180.0° | 180.0° |
| C3 | C1 | C6 | C8 | 178.9° | 179.7° |
| C1 | C3 | N4 | C9 | 1.2° | 0.0° |
| C1 | C3 | N4 | C10 | 177.0° | 179.9° |
| C3 | C1 | C6 | C13 | 1.8° | 0.3° |
| N4 | C3 | C1 | C6 | 178.1° | 179.7° |
| C3 | N4 | C9 | C10 | 176.5° | 180.0° |
| C3 | N4 | C9 | N5 | 2.5° | 0.0° |
| C3 | N4 | C10 | C11 | 30.0° | 120.0° |
| C3 | N4 | C10 | C17 | 93.1° | 120.0° |
| C3 | N4 | C10 | H25 | 150.1° | 0.0° |
| C3 | N4 | C9 | H24 | 177.5° | 180.0° |
| N5 | C2 | C1 | C6 | 179.6° | 179.8° |
| N5 | C2 | S7 | C8 | 178.6° | 179.7° |
| C2 | N5 | C9 | N4 | 4.2° | 0.0° |
| C2 | N5 | C9 | H24 | 175.8° | 180.0° |
| C6 | C1 | C2 | S7 | 3.0° | 0.3° |
| C1 | C6 | C8 | C13 | 179.3° | 180.0° |
| C1 | C6 | C8 | S7 | 0.5° | 0.2° |
| C6 | C1 | C3 | O12 | 3.8° | 0.4° |
| C1 | C6 | C8 | C16 | 178.3° | 180.0° |
| C1 | C6 | C13 | C18 | 64.5° | 115.0° |
| C1 | C6 | C13 | C19 | 118.5° | 65.2° |
| C2 | S7 | C8 | C6 | 1.1° | 0.3° |
| S7 | C2 | N5 | C9 | 179.6° | 180.0° |
| C2 | S7 | C8 | C16 | 179.9° | 179.9° |
| C6 | C8 | S7 | C16 | 178.8° | 179.8° |
| C8 | C6 | C13 | C18 | 114.7° | 65.0° |
| C8 | C6 | C13 | C19 | 62.3° | 114.7° |
| C6 | C8 | C16 | H27 | 178.6° | 90.0° |
| C6 | C8 | C16 | H29 | 58.6° | 150.0° |
| C6 | C8 | C16 | H28 | 61.4° | 30.0° |
| S7 | C8 | C6 | C13 | 179.8° | 179.8° |
| S7 | C8 | C16 | H27 | 0.0° | 89.8° |
| S7 | C8 | C16 | H29 | 120.0° | 30.3° |
| S7 | C8 | C16 | H28 | 120.0° | 150.2° |
| N4 | C9 | N5 | H24 | 180.0° | 180.0° |
| C9 | N4 | C10 | C11 | 153.8° | 60.0° |
| C9 | N4 | C3 | O12 | 179.1° | 179.9° |
| C9 | N4 | C10 | C17 | 83.1° | 60.0° |
| C9 | N4 | C10 | H25 | 33.7° | 180.0° |
| N5 | C9 | N4 | C10 | 179.0° | 179.9° |
| N4 | C10 | C11 | C17 | 123.7° | 120.0° |
| N4 | C10 | C11 | H25 | 120.4° | 120.0° |
| C10 | N4 | C3 | O12 | 5.1° | 0.0° |
| N4 | C10 | C11 | O14 | 111.8° | 0.0° |
| N4 | C10 | C11 | O15 | 69.2° | 180.0° |
| N4 | C10 | C17 | H25 | 117.5° | 120.0° |
| N4 | C10 | C17 | C20 | 66.2° | 65.0° |
| N4 | C10 | C17 | H31 | 172.6° | 55.0° |
| N4 | C10 | C17 | H30 | 54.9° | 175.1° |
| C10 | N4 | C9 | H24 | 1.0° | 0.0° |
| C10 | C11 | O14 | O15 | 179.0° | 180.0° |
| C11 | C10 | C17 | H25 | 116.2° | 120.0° |
| C11 | C10 | C17 | C20 | 60.0° | 175.0° |
| C11 | C10 | C17 | H31 | 61.1° | 65.0° |
| C11 | C10 | C17 | H30 | 178.8° | 55.1° |
| C10 | C11 | O15 | H1 | 179.0° | 180.0° |
| C13 | C6 | C8 | C16 | 1.1° | 0.0° |
| C6 | C13 | C18 | C19 | 177.0° | 179.8° |
| C6 | C13 | C18 | C21 | 177.1° | 179.7° |
| C6 | C13 | C19 | C22 | 178.1° | 179.7° |
| C6 | C13 | C18 | H32 | 2.8° | 0.3° |
| C6 | C13 | C19 | H33 | 1.9° | 0.2° |
| O14 | C11 | C10 | C17 | 124.5° | 120.0° |
| O14 | C11 | C10 | H25 | 8.6° | 120.0° |
| O14 | C11 | O15 | H1 | 0.0° | 0.1° |
| O15 | C11 | C10 | C17 | 54.4° | 60.0° |
| O15 | C11 | C10 | H25 | 170.3° | 60.0° |
| C8 | C16 | H27 | H29 | 120.0° | 120.0° |
| C8 | C16 | H27 | H28 | 120.0° | 120.0° |
| C8 | C16 | H29 | H28 | 120.0° | 120.0° |
| C10 | C17 | C20 | H31 | 121.1° | 120.0° |
| C10 | C17 | C20 | H30 | 121.1° | 119.9° |
| C10 | C17 | H31 | H30 | 116.4° | 120.0° |
| C10 | C17 | C20 | H36 | 180.0° | 60.1° |
| C10 | C17 | C20 | H35 | 60.0° | 60.0° |
| C10 | C17 | C20 | H34 | 60.0° | 180.0° |
| C13 | C18 | C21 | H32 | 180.0° | 180.0° |
| C18 | C13 | C19 | C22 | 1.0° | 0.1° |
| C13 | C18 | C21 | C23 | 0.7° | 0.1° |
| C18 | C13 | C19 | H33 | 179.0° | 179.9° |
| C13 | C18 | C21 | H37 | 179.3° | 180.0° |
| C19 | C13 | C18 | C21 | 0.2° | 0.1° |
| C13 | C19 | C22 | H33 | 180.0° | 179.9° |
| C13 | C19 | C22 | C23 | 1.0° | 0.0° |
| C19 | C13 | C18 | H32 | 179.8° | 179.9° |
| C13 | C19 | C22 | H38 | 179.0° | 179.9° |
| C20 | C17 | C10 | H25 | 176.2° | 55.0° |
| C20 | C17 | H31 | H30 | 116.5° | 120.0° |
| C17 | C20 | H36 | H35 | 120.0° | 120.1° |
| C17 | C20 | H36 | H34 | 120.0° | 120.0° |
| C17 | C20 | H35 | H34 | 120.0° | 120.0° |
| C18 | C21 | C23 | H37 | 180.0° | 179.9° |
| C18 | C21 | C23 | C22 | 0.8° | 0.1° |
| C18 | C21 | C23 | H39 | 179.2° | 180.0° |
| C19 | C22 | C23 | C21 | 0.1° | 0.0° |
| C19 | C22 | C23 | H38 | 180.0° | 180.0° |
| C19 | C22 | C23 | H39 | 179.9° | 180.0° |
| C21 | C23 | C22 | H39 | 180.0° | 180.0° |
| C23 | C21 | C18 | H32 | 179.3° | 179.9° |
| C21 | C23 | C22 | H38 | 179.9° | 179.9° |
| C23 | C22 | C19 | H33 | 179.0° | 179.9° |
| C22 | C23 | C21 | H37 | 179.3° | 180.0° |
| H25 | C10 | C17 | H31 | 55.1° | 175.0° |
| H25 | C10 | C17 | H30 | 62.6° | 64.9° |
| H27 | C16 | H29 | H28 | 120.0° | 120.0° |
| H31 | C17 | C20 | H36 | 58.9° | 180.0° |
| H31 | C17 | C20 | H35 | 178.9° | 59.9° |
| H31 | C17 | C20 | H34 | 61.1° | 60.0° |
| H30 | C17 | C20 | H36 | 58.9° | 59.9° |
| H30 | C17 | C20 | H35 | 61.1° | 180.0° |
| H30 | C17 | C20 | H34 | 178.9° | 60.1° |
| H32 | C18 | C21 | H37 | 0.7° | 0.0° |
| H33 | C19 | C22 | H38 | 1.0° | 0.1° |
| H36 | C20 | H35 | H34 | 120.0° | 119.9° |
| H37 | C21 | C23 | H39 | 0.7° | 0.1° |
| H38 | C22 | C23 | H39 | 0.1° | 0.0° |
