XWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.47Å | |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| C3 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | F1 | sing | 1.35Å | 1.33Å | |
| C6 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C7 | sing | 1.38Å | 1.41Å | |
| C7 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N8 | sing | 1.38Å | 1.40Å | |
| N5 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N7 | sing | 1.38Å | 1.44Å | |
| N7 | C10 | sing | 1.47Å | 1.47Å | |
| N7 | C13 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C12 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N8 | C14 | sing | 1.40Å | 1.35Å | |
| C14 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| C14 | N10 | sing | 1.34Å | 1.38Å | Aromatic |
| C15 | N9 | sing | 1.37Å | 1.36Å | Aromatic |
| N9 | C16 | sing | 1.35Å | 1.37Å | Aromatic |
| N9 | C17 | sing | 1.46Å | 1.46Å | |
| C16 | N10 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 104.4° | 109.5° |
| C1 | C2 | N3 | 108.0° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C1 | C2 | H2 | 110.8° | 109.5° |
| C3 | C2 | N3 | 110.6° | 109.5° |
| C2 | C3 | N1 | 115.3° | 119.1° |
| C2 | C3 | N2 | 114.8° | 119.1° |
| C3 | C2 | H2 | 111.3° | 109.5° |
| C2 | N3 | C7 | 117.0° | 120.0° |
| N3 | C2 | H2 | 111.5° | 109.4° |
| C2 | N3 | H3 | 107.5° | 119.9° |
| N1 | C3 | N2 | 129.9° | 121.8° |
| C3 | N1 | C4 | 115.5° | 120.8° |
| C3 | N2 | C6 | 112.8° | 120.9° |
| N1 | C4 | C5 | 119.3° | 119.1° |
| N1 | C4 | H4 | 120.3° | 120.5° |
| C4 | C5 | C6 | 120.5° | 118.4° |
| C4 | C5 | F1 | 119.4° | 120.8° |
| C5 | C4 | H4 | 120.4° | 120.5° |
| C6 | C5 | F1 | 120.1° | 120.8° |
| C5 | C6 | N2 | 122.1° | 119.1° |
| C5 | C6 | H6 | 119.0° | 120.4° |
| N2 | C6 | H6 | 119.0° | 120.5° |
| N3 | C7 | N4 | 122.7° | 120.0° |
| N3 | C7 | N6 | 112.7° | 120.0° |
| C7 | N3 | H3 | 107.5° | 120.0° |
| N4 | C7 | N6 | 124.5° | 120.0° |
| C7 | N4 | C8 | 114.1° | 120.0° |
| C7 | N6 | C9 | 118.1° | 120.0° |
| N4 | C8 | N5 | 124.3° | 119.9° |
| N4 | C8 | N8 | 121.2° | 120.0° |
| N5 | C8 | N8 | 114.5° | 120.0° |
| C8 | N5 | C9 | 118.6° | 120.0° |
| C8 | N8 | C14 | 123.1° | 120.0° |
| C8 | N8 | H8 | 118.5° | 120.0° |
| N5 | C9 | N6 | 120.5° | 120.0° |
| N5 | C9 | N7 | 119.4° | 120.0° |
| N6 | C9 | N7 | 120.2° | 120.0° |
| C9 | N7 | C10 | 111.1° | 111.0° |
| C9 | N7 | C13 | 110.9° | 111.0° |
| C10 | N7 | C13 | 115.9° | 110.7° |
| N7 | C10 | C11 | 112.9° | 109.3° |
| N7 | C10 | H101 | 108.6° | 109.5° |
| N7 | C10 | H102 | 108.6° | 109.5° |
| N7 | C13 | C12 | 114.6° | 109.3° |
| N7 | C13 | H131 | 108.1° | 109.5° |
| N7 | C13 | H132 | 108.1° | 109.5° |
| C10 | C11 | O1 | 112.4° | 109.2° |
| C11 | C10 | H101 | 108.6° | 109.5° |
| C11 | C10 | H102 | 108.6° | 109.5° |
| C10 | C11 | H111 | 108.7° | 109.5° |
| C10 | C11 | H112 | 108.7° | 109.5° |
| C11 | O1 | C12 | 110.6° | 113.8° |
| O1 | C11 | H111 | 108.8° | 109.6° |
| O1 | C11 | H112 | 108.8° | 109.5° |
| O1 | C12 | C13 | 114.0° | 109.2° |
| O1 | C12 | H121 | 108.4° | 109.5° |
| O1 | C12 | H122 | 108.4° | 109.5° |
| C12 | C13 | H131 | 108.2° | 109.5° |
| C12 | C13 | H132 | 108.2° | 109.5° |
| C13 | C12 | H121 | 108.3° | 109.5° |
| C13 | C12 | H122 | 108.3° | 109.5° |
| N8 | C14 | C15 | 123.6° | 126.1° |
| N8 | C14 | N10 | 123.5° | 126.0° |
| C14 | N8 | H8 | 118.5° | 120.1° |
| C15 | C14 | N10 | 112.9° | 107.9° |
| C14 | C15 | N9 | 103.0° | 106.7° |
| C14 | C15 | H15 | 128.5° | 126.7° |
| C14 | N10 | C16 | 103.9° | 109.4° |
| C15 | N9 | C16 | 109.3° | 107.2° |
| C15 | N9 | C17 | 123.8° | 126.4° |
| N9 | C15 | H15 | 128.5° | 126.6° |
| C16 | N9 | C17 | 126.9° | 126.4° |
| N9 | C16 | N10 | 111.0° | 108.8° |
| N9 | C16 | H16 | 124.5° | 125.6° |
| N9 | C17 | H171 | 109.5° | 109.5° |
| N9 | C17 | H172 | 109.5° | 109.5° |
| N9 | C17 | H173 | 109.4° | 109.5° |
| N10 | C16 | H16 | 124.5° | 125.6° |
| H11C | C1 | H12C | 109.4° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.6° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N3 | 116.0° | 120.0° |
| C1 | C2 | C3 | H2 | 119.5° | 120.0° |
| C1 | C2 | N3 | H2 | 121.9° | 120.0° |
| C1 | C2 | C3 | N1 | 78.7° | 105.0° |
| C1 | C2 | C3 | N2 | 100.9° | 74.8° |
| C1 | C2 | N3 | C7 | 167.8° | 85.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | N3 | H3 | 71.1° | 95.0° |
| C3 | C2 | N3 | H2 | 124.4° | 120.0° |
| C2 | C3 | N1 | N2 | 179.6° | 179.7° |
| C2 | C3 | N1 | C4 | 179.9° | 180.0° |
| C2 | C3 | N2 | C6 | 180.0° | 179.7° |
| C3 | C2 | N3 | C7 | 78.6° | 155.0° |
| C3 | C2 | C1 | H11C | 180.0° | 180.0° |
| C3 | C2 | C1 | H12C | 60.0° | 60.0° |
| C3 | C2 | C1 | H13C | 60.0° | 60.0° |
| C3 | C2 | N3 | H3 | 42.5° | 25.0° |
| N3 | C2 | C3 | N1 | 37.2° | 135.0° |
| N3 | C2 | C3 | N2 | 143.1° | 45.3° |
| C2 | N3 | C7 | H3 | 121.1° | 180.0° |
| C2 | N3 | C7 | N4 | 9.9° | 0.0° |
| C2 | N3 | C7 | N6 | 170.2° | 179.7° |
| N3 | C2 | C1 | H11C | 62.3° | 59.9° |
| N3 | C2 | C1 | H12C | 57.7° | 60.1° |
| N3 | C2 | C1 | H13C | 177.7° | 179.9° |
| C3 | N1 | C4 | C5 | 0.2° | 0.1° |
| N1 | C3 | N2 | C6 | 0.4° | 0.5° |
| N1 | C3 | C2 | H2 | 161.8° | 15.0° |
| C3 | N1 | C4 | H4 | 179.8° | 180.0° |
| N2 | C3 | N1 | C4 | 0.6° | 0.3° |
| C3 | N2 | C6 | C5 | 0.1° | 0.5° |
| N2 | C3 | C2 | H2 | 18.6° | 165.3° |
| C3 | N2 | C6 | H6 | 179.9° | 179.7° |
| N1 | C4 | C5 | H4 | 180.0° | 179.9° |
| N1 | C4 | C5 | C6 | 0.2° | 0.1° |
| N1 | C4 | C5 | F1 | 179.8° | 180.0° |
| C4 | C5 | C6 | F1 | 180.0° | 179.9° |
| C4 | C5 | C6 | N2 | 0.4° | 0.3° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C6 | N2 | H6 | 180.0° | 179.7° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| F1 | C5 | C6 | N2 | 179.6° | 179.8° |
| F1 | C5 | C4 | H4 | 0.2° | 0.1° |
| F1 | C5 | C6 | H6 | 0.4° | 0.0° |
| N3 | C7 | N4 | N6 | 179.9° | 179.7° |
| N3 | C7 | N4 | C8 | 180.0° | 180.0° |
| N3 | C7 | N6 | C9 | 179.8° | 179.7° |
| C7 | N3 | C2 | H2 | 45.8° | 35.0° |
| C7 | N4 | C8 | N5 | 0.0° | 0.0° |
| C7 | N4 | C8 | N8 | 179.9° | 179.9° |
| N4 | C7 | N6 | C9 | 0.3° | 0.7° |
| N4 | C7 | N3 | H3 | 111.2° | 180.0° |
| N6 | C7 | N4 | C8 | 0.1° | 0.4° |
| C7 | N6 | C9 | N5 | 0.5° | 0.7° |
| C7 | N6 | C9 | N7 | 179.8° | 179.7° |
| N6 | C7 | N3 | H3 | 68.7° | 0.3° |
| N4 | C8 | N5 | N8 | 179.9° | 180.0° |
| N4 | C8 | N5 | C9 | 0.2° | 0.1° |
| N4 | C8 | N8 | C14 | 2.9° | 0.0° |
| N4 | C8 | N8 | H8 | 177.1° | 179.9° |
| C8 | N5 | C9 | N6 | 0.4° | 0.4° |
| C8 | N5 | C9 | N7 | 179.9° | 180.0° |
| N5 | C8 | N8 | C14 | 177.2° | 180.0° |
| N5 | C8 | N8 | H8 | 2.8° | 0.1° |
| N8 | C8 | N5 | C9 | 179.9° | 179.9° |
| C8 | N8 | C14 | H8 | 180.0° | 179.9° |
| C8 | N8 | C14 | C15 | 1.7° | 0.0° |
| C8 | N8 | C14 | N10 | 178.4° | 179.7° |
| N5 | C9 | N6 | N7 | 179.7° | 179.6° |
| N5 | C9 | N7 | C10 | 44.1° | 0.1° |
| N5 | C9 | N7 | C13 | 174.6° | 123.7° |
| N6 | C9 | N7 | C10 | 136.2° | 179.7° |
| N6 | C9 | N7 | C13 | 5.7° | 56.7° |
| C9 | N7 | C10 | C13 | 127.8° | 123.7° |
| C9 | N7 | C10 | C11 | 167.5° | 177.6° |
| C9 | N7 | C13 | C12 | 163.4° | 177.6° |
| C9 | N7 | C10 | H101 | 47.0° | 62.4° |
| C9 | N7 | C10 | H102 | 72.0° | 57.7° |
| C9 | N7 | C13 | H131 | 75.8° | 57.7° |
| C9 | N7 | C13 | H132 | 42.6° | 62.4° |
| N7 | C10 | C11 | H101 | 120.5° | 120.0° |
| N7 | C10 | C11 | H102 | 120.5° | 119.9° |
| N7 | C10 | C11 | O1 | 52.0° | 56.8° |
| C10 | N7 | C13 | C12 | 35.5° | 58.6° |
| N7 | C10 | H101 | H102 | 118.5° | 120.1° |
| C10 | N7 | C13 | H131 | 156.3° | 178.5° |
| C10 | N7 | C13 | H132 | 85.3° | 61.3° |
| N7 | C10 | C11 | H111 | 172.4° | 176.8° |
| N7 | C10 | C11 | H112 | 68.5° | 63.0° |
| C13 | N7 | C10 | C11 | 39.7° | 58.6° |
| N7 | C13 | C12 | O1 | 43.1° | 56.9° |
| N7 | C13 | C12 | H131 | 120.8° | 119.9° |
| N7 | C13 | C12 | H132 | 120.7° | 120.0° |
| C13 | N7 | C10 | H101 | 80.8° | 61.4° |
| C13 | N7 | C10 | H102 | 160.2° | 178.5° |
| N7 | C13 | H131 | H132 | 117.6° | 120.1° |
| N7 | C13 | C12 | H121 | 163.8° | 176.7° |
| N7 | C13 | C12 | H122 | 77.6° | 63.1° |
| C10 | C11 | O1 | H111 | 120.5° | 120.0° |
| C10 | C11 | O1 | H112 | 120.4° | 119.9° |
| C10 | C11 | O1 | C12 | 59.6° | 58.7° |
| C11 | C10 | H101 | H102 | 118.4° | 120.1° |
| C10 | C11 | H111 | H112 | 118.6° | 120.1° |
| C11 | O1 | C12 | C13 | 55.0° | 58.7° |
| O1 | C11 | C10 | H101 | 68.5° | 63.2° |
| O1 | C11 | C10 | H102 | 172.5° | 176.7° |
| O1 | C11 | H111 | H112 | 118.7° | 120.1° |
| C11 | O1 | C12 | H121 | 175.7° | 178.6° |
| C11 | O1 | C12 | H122 | 65.6° | 61.2° |
| O1 | C12 | C13 | H121 | 120.7° | 119.9° |
| O1 | C12 | C13 | H122 | 120.7° | 119.9° |
| O1 | C12 | C13 | H131 | 163.9° | 176.8° |
| O1 | C12 | C13 | H132 | 77.6° | 63.1° |
| C12 | O1 | C11 | H111 | 179.9° | 178.6° |
| C12 | O1 | C11 | H112 | 60.8° | 61.2° |
| O1 | C12 | H121 | H122 | 118.0° | 120.1° |
| C12 | C13 | H131 | H132 | 117.7° | 120.1° |
| C13 | C12 | H121 | H122 | 117.9° | 120.1° |
| N8 | C14 | C15 | N10 | 179.9° | 179.7° |
| N8 | C14 | C15 | N9 | 179.9° | 180.0° |
| N8 | C14 | N10 | C16 | 179.9° | 179.9° |
| N8 | C14 | C15 | H15 | 0.1° | 0.0° |
| C14 | C15 | N9 | H15 | 180.0° | 180.0° |
| C14 | C15 | N9 | C16 | 0.1° | 0.0° |
| C14 | C15 | N9 | C17 | 179.8° | 180.0° |
| C15 | C14 | N10 | C16 | 0.1° | 0.3° |
| C15 | C14 | N8 | H8 | 178.3° | 179.9° |
| N10 | C14 | C15 | N9 | 0.0° | 0.2° |
| C14 | N10 | C16 | N9 | 0.1° | 0.3° |
| N10 | C14 | N8 | H8 | 1.6° | 0.2° |
| N10 | C14 | C15 | H15 | 180.0° | 179.8° |
| C14 | N10 | C16 | H16 | 179.9° | 179.8° |
| C15 | N9 | C16 | C17 | 179.7° | 180.0° |
| C15 | N9 | C16 | N10 | 0.1° | 0.2° |
| C15 | N9 | C16 | H16 | 179.9° | 180.0° |
| C15 | N9 | C17 | H171 | 180.0° | 90.0° |
| C15 | N9 | C17 | H172 | 60.0° | 150.0° |
| C15 | N9 | C17 | H173 | 60.0° | 30.1° |
| N9 | C16 | N10 | H16 | 180.0° | 179.9° |
| C16 | N9 | C15 | H15 | 179.9° | 180.0° |
| C16 | N9 | C17 | H171 | 0.3° | 89.9° |
| C16 | N9 | C17 | H172 | 119.7° | 30.1° |
| C16 | N9 | C17 | H173 | 120.3° | 150.0° |
| C17 | N9 | C16 | N10 | 179.8° | 179.8° |
| C17 | N9 | C15 | H15 | 0.2° | 0.0° |
| C17 | N9 | C16 | H16 | 0.2° | 0.1° |
| N9 | C17 | H171 | H172 | 120.0° | 120.0° |
| N9 | C17 | H171 | H173 | 120.0° | 120.1° |
| N9 | C17 | H172 | H173 | 120.0° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
| H11C | C1 | C2 | H2 | 60.1° | 60.0° |
| H12C | C1 | C2 | H2 | 179.9° | 180.0° |
| H13C | C1 | C2 | H2 | 59.9° | 60.0° |
| H2 | C2 | N3 | H3 | 166.9° | 145.0° |
| H101 | C10 | C11 | H111 | 51.9° | 56.8° |
| H101 | C10 | C11 | H112 | 171.0° | 177.0° |
| H102 | C10 | C11 | H111 | 67.1° | 63.3° |
| H102 | C10 | C11 | H112 | 52.0° | 56.9° |
| H131 | C13 | C12 | H121 | 75.4° | 63.3° |
| H131 | C13 | C12 | H122 | 43.2° | 56.9° |
| H132 | C13 | C12 | H121 | 43.1° | 56.8° |
| H132 | C13 | C12 | H122 | 161.7° | 177.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
