YWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| N1 | C2 | sing | 1.48Å | 1.53Å | |
| N1 | O2 | doub | 1.22Å | 1.26Å | |
| N1 | O3 | sing | 1.22Å | 1.28Å | |
| O1 | C3 | sing | 1.36Å | 1.36Å | |
| O1 | C7 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| N2 | C15 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| N3 | C16 | sing | 1.35Å | 1.39Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | C16 | doub | 1.21Å | 1.27Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C13 | sing | 1.51Å | 1.44Å | |
| C7 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.46Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | C14 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | HN2A | sing | 1.01Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.0° | 120.0° |
| C1 | C2 | N1 | 120.6° | 120.1° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C2 | C1 | H1 | 120.5° | 119.9° |
| C1 | C6 | C5 | 121.2° | 120.1° |
| C6 | C1 | H1 | 120.5° | 120.0° |
| C1 | C6 | H6 | 119.4° | 119.9° |
| C2 | N1 | O2 | 115.5° | 120.0° |
| C2 | N1 | O3 | 120.4° | 120.0° |
| N1 | C2 | C3 | 119.6° | 120.0° |
| O2 | N1 | O3 | 124.1° | 120.0° |
| C3 | O1 | C7 | 127.1° | 118.0° |
| O1 | C3 | C2 | 117.4° | 120.1° |
| O1 | C3 | C4 | 122.3° | 120.0° |
| O1 | C7 | C8 | 114.3° | 120.0° |
| O1 | C7 | C12 | 122.8° | 120.1° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| N2 | C15 | C14 | 112.3° | 109.5° |
| N2 | C15 | C16 | 109.8° | 109.5° |
| C15 | N2 | HN2 | 109.5° | 111.0° |
| C15 | N2 | HN2A | 109.5° | 111.0° |
| N2 | C15 | H15 | 109.0° | 109.5° |
| C3 | C4 | C5 | 119.4° | 119.9° |
| C3 | C4 | H4 | 120.3° | 120.1° |
| N3 | C16 | O4 | 117.9° | 120.0° |
| N3 | C16 | C15 | 109.2° | 120.0° |
| C16 | N3 | HN3 | 120.0° | 120.0° |
| C16 | N3 | HN3A | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C4 | C5 | C13 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| O4 | C16 | C15 | 108.1° | 119.9° |
| C6 | C5 | C13 | 119.6° | 120.0° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| C5 | C13 | H13 | 109.5° | 109.5° |
| C5 | C13 | H13A | 109.5° | 109.4° |
| C5 | C13 | H13B | 109.4° | 109.5° |
| C8 | C7 | C12 | 122.9° | 119.9° |
| C7 | C8 | C9 | 119.6° | 120.0° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C7 | C12 | C11 | 118.5° | 120.0° |
| C7 | C12 | H12 | 120.8° | 120.0° |
| C8 | C9 | C10 | 118.9° | 120.0° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | H9 | 120.5° | 120.0° |
| C9 | C10 | C11 | 120.9° | 120.2° |
| C9 | C10 | C14 | 119.5° | 119.9° |
| C10 | C9 | H9 | 120.5° | 120.0° |
| C11 | C10 | C14 | 119.5° | 119.9° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| C10 | C14 | C15 | 116.8° | 109.4° |
| C10 | C14 | H14 | 107.6° | 109.5° |
| C10 | C14 | H14A | 107.6° | 109.5° |
| C12 | C11 | H11 | 120.4° | 120.0° |
| C11 | C12 | H12 | 120.8° | 120.0° |
| C14 | C15 | C16 | 108.5° | 109.5° |
| C15 | C14 | H14 | 107.6° | 109.5° |
| C15 | C14 | H14A | 107.6° | 109.4° |
| C14 | C15 | H15 | 108.4° | 109.5° |
| C16 | C15 | H15 | 108.8° | 109.4° |
| HN2 | N2 | HN2A | 109.5° | 111.0° |
| HN3 | N3 | HN3A | 120.0° | 119.9° |
| H13 | C13 | H13A | 109.4° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | N1 | C3 | 180.0° | 179.9° |
| C1 | C2 | N1 | O2 | 6.9° | 0.0° |
| C1 | C2 | N1 | O3 | 174.1° | 180.0° |
| C1 | C2 | C3 | O1 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | N1 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C13 | 179.9° | 180.0° |
| C2 | N1 | O2 | O3 | 179.0° | 180.0° |
| N1 | C2 | C3 | O1 | 0.5° | 0.1° |
| N1 | C2 | C3 | C4 | 179.7° | 179.9° |
| N1 | C2 | C1 | H1 | 0.2° | 0.2° |
| O2 | N1 | C2 | C3 | 173.1° | 180.0° |
| O3 | N1 | C2 | C3 | 5.9° | 0.1° |
| O1 | C3 | C2 | C4 | 179.8° | 180.0° |
| O1 | C3 | C4 | C5 | 179.8° | 180.0° |
| C3 | O1 | C7 | C8 | 113.5° | 90.0° |
| C3 | O1 | C7 | C12 | 67.9° | 90.2° |
| O1 | C3 | C4 | H4 | 0.2° | 0.0° |
| C7 | O1 | C3 | C2 | 171.7° | 179.5° |
| C7 | O1 | C3 | C4 | 8.5° | 0.5° |
| O1 | C7 | C8 | C12 | 178.6° | 179.8° |
| O1 | C7 | C8 | C9 | 177.3° | 180.0° |
| O1 | C7 | C12 | C11 | 176.9° | 179.7° |
| O1 | C7 | C8 | H8 | 2.7° | 0.0° |
| O1 | C7 | C12 | H12 | 3.1° | 0.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| N2 | C15 | C16 | N3 | 169.8° | 160.0° |
| N2 | C15 | C16 | O4 | 60.8° | 20.0° |
| N2 | C15 | C14 | C10 | 56.0° | 65.0° |
| N2 | C15 | C14 | C16 | 121.5° | 120.0° |
| N2 | C15 | C14 | H15 | 120.5° | 120.0° |
| N2 | C15 | C16 | H15 | 119.2° | 120.0° |
| C15 | N2 | HN2 | HN2A | 120.0° | 124.0° |
| N2 | C15 | C14 | H14 | 65.1° | 55.0° |
| N2 | C15 | C14 | H14A | 177.0° | 175.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | C13 | 179.9° | 180.0° |
| N3 | C16 | O4 | C15 | 124.4° | 180.0° |
| N3 | C16 | C15 | C14 | 67.2° | 80.0° |
| C16 | N3 | HN3 | HN3A | 180.0° | 179.9° |
| N3 | C16 | C15 | H15 | 50.6° | 40.0° |
| C4 | C5 | C6 | C13 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C4 | C5 | C13 | H13 | 90.1° | 90.0° |
| C4 | C5 | C13 | H13A | 149.9° | 150.1° |
| C4 | C5 | C13 | H13B | 29.9° | 30.0° |
| O4 | C16 | C15 | C14 | 62.3° | 100.0° |
| O4 | C16 | N3 | HN3 | 0.0° | 0.1° |
| O4 | C16 | N3 | HN3A | 180.0° | 179.9° |
| O4 | C16 | C15 | H15 | 180.0° | 140.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C6 | C5 | C13 | H13 | 90.1° | 90.0° |
| C6 | C5 | C13 | H13A | 29.9° | 30.0° |
| C6 | C5 | C13 | H13B | 149.9° | 150.0° |
| C13 | C5 | C4 | H4 | 0.1° | 0.1° |
| C13 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C13 | H13 | H13A | 120.0° | 119.9° |
| C5 | C13 | H13 | H13B | 120.0° | 120.0° |
| C5 | C13 | H13A | H13B | 120.0° | 120.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C12 | C11 | 1.5° | 0.5° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | C12 | H12 | 178.5° | 179.8° |
| C12 | C7 | C8 | C9 | 1.3° | 0.2° |
| C7 | C12 | C11 | C10 | 0.5° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C7 | C8 | H8 | 178.7° | 179.8° |
| C7 | C12 | C11 | H11 | 179.5° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.0° | 0.0° |
| C8 | C9 | C10 | C14 | 177.6° | 179.9° |
| C9 | C10 | C11 | C14 | 178.6° | 179.9° |
| C9 | C10 | C11 | C12 | 0.7° | 0.3° |
| C9 | C10 | C14 | C15 | 35.2° | 90.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.3° | 180.0° |
| C9 | C10 | C14 | H14 | 85.8° | 150.0° |
| C9 | C10 | C14 | H14A | 156.3° | 29.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | C14 | C15 | 146.1° | 90.1° |
| C11 | C10 | C9 | H9 | 179.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.5° | 179.7° |
| C11 | C10 | C14 | H14 | 92.8° | 29.9° |
| C11 | C10 | C14 | H14A | 25.1° | 150.0° |
| C14 | C10 | C11 | C12 | 177.9° | 179.8° |
| C10 | C14 | C15 | H14 | 121.0° | 120.0° |
| C10 | C14 | C15 | H14A | 121.1° | 120.0° |
| C10 | C14 | C15 | C16 | 177.5° | 175.0° |
| C14 | C10 | C9 | H9 | 2.4° | 0.0° |
| C14 | C10 | C11 | H11 | 2.1° | 0.1° |
| C10 | C14 | H14 | H14A | 116.7° | 120.0° |
| C10 | C14 | C15 | H15 | 64.5° | 55.0° |
| C14 | C15 | C16 | H15 | 117.7° | 120.0° |
| C14 | C15 | N2 | HN2 | 180.0° | 64.0° |
| C14 | C15 | N2 | HN2A | 60.0° | 60.0° |
| C15 | C14 | H14 | H14A | 116.7° | 120.0° |
| C16 | C15 | N2 | HN2 | 59.2° | 176.0° |
| C16 | C15 | N2 | HN2A | 179.2° | 60.0° |
| C15 | C16 | N3 | HN3 | 123.8° | 179.9° |
| C15 | C16 | N3 | HN3A | 56.2° | 0.1° |
| C16 | C15 | C14 | H14 | 56.4° | 65.0° |
| C16 | C15 | C14 | H14A | 61.5° | 55.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.2° |
| HN2 | N2 | C15 | H15 | 59.9° | 56.0° |
| HN2A | N2 | C15 | H15 | 60.1° | 180.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H14 | C14 | C15 | H15 | 174.4° | 175.0° |
| H14A | C14 | C15 | H15 | 56.5° | 65.0° |
