XOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C6 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.50Å | |
| C6 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | N4 | sing | 1.34Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | N2 | sing | 1.39Å | 1.40Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| O | C13 | sing | 1.36Å | 1.35Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| F | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| O | H12 | sing | 0.97Å | 0.95Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N3 | C6 | 107.2° | 107.0° |
| N3 | C14 | C15 | 107.0° | 107.0° |
| C14 | N3 | H1 | 126.4° | 126.5° |
| N3 | C14 | H13 | 126.5° | 126.5° |
| N3 | C6 | C5 | 125.9° | 125.8° |
| N3 | C6 | N4 | 107.8° | 108.3° |
| C6 | N3 | H1 | 126.4° | 126.5° |
| C3 | C4 | C5 | 119.1° | 118.4° |
| C4 | C3 | C2 | 119.0° | 119.4° |
| C3 | C4 | H2 | 120.4° | 120.8° |
| C4 | C3 | H8 | 120.5° | 120.3° |
| C4 | C5 | C6 | 119.9° | 120.6° |
| C4 | C5 | C1 | 118.3° | 118.9° |
| C5 | C4 | H2 | 120.5° | 120.8° |
| C3 | C2 | N1 | 121.7° | 121.2° |
| C3 | C2 | H7 | 119.2° | 119.4° |
| C2 | C3 | H8 | 120.5° | 120.3° |
| C14 | C15 | N4 | 108.6° | 108.4° |
| C14 | C15 | H6 | 125.7° | 125.8° |
| C15 | C14 | H13 | 126.5° | 126.5° |
| C5 | C6 | N4 | 126.3° | 125.9° |
| C6 | C5 | C1 | 121.8° | 120.6° |
| C6 | N4 | C15 | 109.4° | 109.3° |
| C5 | C1 | N1 | 120.2° | 120.4° |
| C5 | C1 | N2 | 120.5° | 119.8° |
| C2 | N1 | C1 | 121.7° | 121.7° |
| N1 | C2 | H7 | 119.1° | 119.4° |
| N4 | C15 | H6 | 125.7° | 125.8° |
| N1 | C1 | N2 | 119.3° | 119.8° |
| C1 | N2 | C7 | 120.6° | 120.0° |
| C1 | N2 | H9 | 106.6° | 120.0° |
| N2 | C7 | C8 | 110.2° | 109.5° |
| N2 | C7 | H3 | 109.3° | 109.5° |
| N2 | C7 | H4 | 109.3° | 109.5° |
| C7 | N2 | H9 | 106.6° | 120.0° |
| O | C13 | C12 | 119.9° | 120.0° |
| O | C13 | C8 | 119.7° | 120.1° |
| C13 | O | H12 | 109.5° | 114.0° |
| C13 | C12 | C11 | 119.2° | 119.9° |
| C12 | C13 | C8 | 120.4° | 119.9° |
| C13 | C12 | H11 | 120.4° | 120.0° |
| C12 | C11 | F | 119.3° | 120.0° |
| C12 | C11 | C10 | 120.5° | 120.0° |
| C11 | C12 | H11 | 120.4° | 120.1° |
| C13 | C8 | C7 | 119.5° | 120.0° |
| C13 | C8 | C9 | 120.3° | 120.0° |
| F | C11 | C10 | 120.2° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.1° |
| C11 | C10 | H5 | 119.9° | 119.9° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C8 | C7 | H3 | 109.3° | 109.5° |
| C8 | C7 | H4 | 109.3° | 109.5° |
| C8 | C9 | C10 | 119.4° | 120.1° |
| C8 | C9 | H10 | 120.3° | 120.0° |
| C9 | C10 | H5 | 119.9° | 120.0° |
| C10 | C9 | H10 | 120.3° | 119.9° |
| H3 | C7 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N3 | C6 | H1 | 180.0° | 179.7° |
| N3 | C14 | C15 | H13 | 180.0° | 179.9° |
| C14 | N3 | C6 | C5 | 179.4° | 180.0° |
| C14 | N3 | C6 | N4 | 0.5° | 0.0° |
| N3 | C14 | C15 | N4 | 0.1° | 0.0° |
| N3 | C14 | C15 | H6 | 179.9° | 180.0° |
| N3 | C6 | C5 | C4 | 12.5° | 5.6° |
| C6 | N3 | C14 | C15 | 0.4° | 0.0° |
| N3 | C6 | C5 | N4 | 178.8° | 179.9° |
| N3 | C6 | C5 | C1 | 168.0° | 174.4° |
| N3 | C6 | N4 | C15 | 0.4° | 0.0° |
| C6 | N3 | C14 | H13 | 179.6° | 179.9° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.6° | 180.0° |
| C3 | C4 | C5 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | N1 | 0.0° | 0.1° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C1 | 179.5° | 180.0° |
| C4 | C5 | C6 | N4 | 166.2° | 174.4° |
| C4 | C5 | C1 | N1 | 0.2° | 0.0° |
| C4 | C5 | C1 | N2 | 179.8° | 180.0° |
| C5 | C4 | C3 | H8 | 179.8° | 180.0° |
| C3 | C2 | N1 | H7 | 180.0° | 179.9° |
| C3 | C2 | N1 | C1 | 0.3° | 0.0° |
| C2 | C3 | C4 | H2 | 179.8° | 179.9° |
| C14 | C15 | N4 | C6 | 0.2° | 0.0° |
| C14 | C15 | N4 | H6 | 180.0° | 180.0° |
| C15 | C14 | N3 | H1 | 179.6° | 179.7° |
| C5 | C6 | N4 | C15 | 179.3° | 180.0° |
| C6 | C5 | C1 | N1 | 179.3° | 179.9° |
| C6 | C5 | C1 | N2 | 0.7° | 0.0° |
| C5 | C6 | N3 | H1 | 0.6° | 0.3° |
| C6 | C5 | C4 | H2 | 0.4° | 0.0° |
| N4 | C6 | C5 | C1 | 13.3° | 5.5° |
| N4 | C6 | N3 | H1 | 179.5° | 179.7° |
| C6 | N4 | C15 | H6 | 179.8° | 180.0° |
| C5 | C1 | N1 | C2 | 0.4° | 0.0° |
| C5 | C1 | N1 | N2 | 179.9° | 180.0° |
| C5 | C1 | N2 | C7 | 170.3° | 174.5° |
| C1 | C5 | C4 | H2 | 179.9° | 180.0° |
| C5 | C1 | N2 | H9 | 48.8° | 5.4° |
| C2 | N1 | C1 | N2 | 179.7° | 180.0° |
| N1 | C2 | C3 | H8 | 180.0° | 180.0° |
| N4 | C15 | C14 | H13 | 179.9° | 179.9° |
| N1 | C1 | N2 | C7 | 9.8° | 5.5° |
| C1 | N1 | C2 | H7 | 179.7° | 180.0° |
| N1 | C1 | N2 | H9 | 131.3° | 174.5° |
| C1 | N2 | C7 | H9 | 121.5° | 180.0° |
| C1 | N2 | C7 | C8 | 113.5° | 180.0° |
| C1 | N2 | C7 | H3 | 126.4° | 60.0° |
| C1 | N2 | C7 | H4 | 6.6° | 60.0° |
| N2 | C7 | C8 | C13 | 111.1° | 80.2° |
| N2 | C7 | C8 | H3 | 120.1° | 120.0° |
| N2 | C7 | C8 | H4 | 120.1° | 120.0° |
| N2 | C7 | C8 | C9 | 69.5° | 100.0° |
| N2 | C7 | H3 | H4 | 119.6° | 120.0° |
| O | C13 | C12 | C8 | 179.1° | 180.0° |
| O | C13 | C12 | C11 | 179.1° | 180.0° |
| O | C13 | C8 | C7 | 0.4° | 0.0° |
| O | C13 | C8 | C9 | 179.0° | 179.8° |
| O | C13 | C12 | H11 | 0.9° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | F | 179.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.2° |
| C12 | C13 | C8 | C7 | 179.4° | 180.0° |
| C12 | C13 | C8 | C9 | 0.1° | 0.2° |
| C12 | C13 | O | H12 | 180.0° | 90.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.0° |
| C12 | C11 | F | C10 | 179.7° | 179.7° |
| C12 | C11 | C10 | C9 | 0.0° | 0.2° |
| C12 | C11 | C10 | H5 | 180.0° | 179.7° |
| C13 | C8 | C7 | C9 | 179.3° | 179.8° |
| C13 | C8 | C9 | C10 | 0.2° | 0.2° |
| C13 | C8 | C7 | H3 | 128.7° | 159.8° |
| C13 | C8 | C7 | H4 | 9.0° | 39.7° |
| C13 | C8 | C9 | H10 | 179.7° | 179.8° |
| C8 | C13 | C12 | H11 | 179.9° | 180.0° |
| C8 | C13 | O | H12 | 0.9° | 89.9° |
| F | C11 | C10 | C9 | 179.7° | 180.0° |
| F | C11 | C10 | H5 | 0.3° | 0.0° |
| F | C11 | C12 | H11 | 0.2° | 0.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 179.9° | 179.8° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C8 | C7 | H3 | H4 | 119.7° | 120.0° |
| C8 | C7 | N2 | H9 | 8.1° | 0.0° |
| C7 | C8 | C9 | H10 | 0.4° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 50.6° | 20.0° |
| C9 | C8 | C7 | H4 | 170.4° | 140.0° |
| C8 | C9 | C10 | H5 | 179.8° | 179.9° |
| H1 | N3 | C14 | H13 | 0.4° | 0.2° |
| H2 | C4 | C3 | H8 | 0.2° | 0.0° |
| H3 | C7 | N2 | H9 | 112.1° | 120.0° |
| H4 | C7 | N2 | H9 | 128.2° | 120.0° |
| H5 | C10 | C9 | H10 | 0.2° | 0.0° |
| H6 | C15 | C14 | H13 | 0.1° | 0.1° |
| H7 | C2 | C3 | H8 | 0.0° | 0.0° |
