XOR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C21 | sing | 1.37Å | 1.32Å | Aromatic |
| N20 | C19 | sing | 1.37Å | 1.34Å | Aromatic |
| C21 | C22 | doub | 1.34Å | 1.33Å | Aromatic |
| N18 | C19 | doub | 1.33Å | 1.34Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.38Å | Aromatic |
| C19 | C23 | sing | 1.41Å | 1.36Å | Aromatic |
| F27 | C24 | sing | 1.40Å | 1.48Å | |
| C22 | C23 | sing | 1.46Å | 1.35Å | Aromatic |
| C22 | C24 | sing | 1.51Å | 1.54Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C15 | doub | 1.40Å | 1.36Å | Aromatic |
| C24 | F25 | sing | 1.40Å | 1.38Å | |
| C24 | F26 | sing | 1.40Å | 1.31Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O14 | sing | 1.36Å | 1.40Å | |
| F12 | C11 | sing | 1.35Å | 1.45Å | |
| O14 | C13 | sing | 1.36Å | 1.39Å | |
| C11 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | F29 | sing | 1.35Å | 1.30Å | |
| C28 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N8 | sing | 1.40Å | 1.36Å | |
| N8 | C7 | sing | 1.37Å | 1.34Å | |
| C7 | O31 | sing | 1.35Å | 1.36Å | |
| C7 | N6 | doub | 1.29Å | 1.41Å | |
| O31 | C32 | sing | 1.43Å | 1.41Å | |
| N6 | C5 | sing | 1.46Å | 1.49Å | |
| C32 | C3 | sing | 1.54Å | 1.54Å | |
| C5 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C3 | F4 | sing | 1.40Å | 1.46Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C30 | H8 | sing | 1.08Å | 1.08Å | |
| C32 | H9 | sing | 1.09Å | 1.10Å | |
| C32 | H10 | sing | 1.09Å | 1.10Å | |
| N20 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N20 | C19 | 107.9° | 110.0° |
| N20 | C21 | C22 | 107.4° | 109.8° |
| N20 | C21 | H7 | 126.3° | 125.1° |
| C21 | N20 | H11 | 126.0° | 125.0° |
| N20 | C19 | N18 | 127.4° | 133.1° |
| N20 | C19 | C23 | 110.1° | 107.0° |
| C19 | N20 | H11 | 126.0° | 125.0° |
| C21 | C22 | C23 | 110.6° | 106.8° |
| C21 | C22 | C24 | 120.0° | 126.6° |
| C22 | C21 | H7 | 126.3° | 125.1° |
| C19 | N18 | C17 | 119.3° | 121.8° |
| N18 | C19 | C23 | 122.6° | 119.9° |
| N18 | C17 | C16 | 119.2° | 121.7° |
| N18 | C17 | H6 | 120.4° | 119.1° |
| C19 | C23 | C22 | 104.0° | 106.3° |
| C19 | C23 | C15 | 119.9° | 119.4° |
| F27 | C24 | C22 | 107.7° | 109.5° |
| F27 | C24 | F25 | 111.0° | 109.4° |
| F27 | C24 | F26 | 110.4° | 109.5° |
| C23 | C22 | C24 | 129.4° | 126.6° |
| C22 | C23 | C15 | 136.2° | 134.3° |
| C22 | C24 | F25 | 108.6° | 109.5° |
| C22 | C24 | F26 | 110.2° | 109.5° |
| C17 | C16 | C15 | 119.9° | 119.3° |
| C17 | C16 | H5 | 120.0° | 120.3° |
| C16 | C17 | H6 | 120.4° | 119.2° |
| C23 | C15 | C16 | 119.2° | 117.9° |
| C23 | C15 | O14 | 120.8° | 121.0° |
| F25 | C24 | F26 | 109.0° | 109.4° |
| C16 | C15 | O14 | 120.0° | 121.0° |
| C15 | C16 | H5 | 120.1° | 120.4° |
| C15 | O14 | C13 | 117.3° | 118.0° |
| F12 | C11 | C13 | 121.1° | 120.0° |
| F12 | C11 | C10 | 119.8° | 120.0° |
| O14 | C13 | C11 | 119.6° | 120.0° |
| O14 | C13 | C28 | 121.1° | 120.0° |
| C13 | C11 | C10 | 119.1° | 120.0° |
| C11 | C13 | C28 | 119.2° | 120.0° |
| C11 | C10 | C9 | 122.9° | 120.0° |
| C11 | C10 | H12 | 118.6° | 120.0° |
| C13 | C28 | F29 | 120.9° | 120.0° |
| C13 | C28 | C30 | 121.1° | 120.0° |
| C10 | C9 | C30 | 117.2° | 120.0° |
| C10 | C9 | N8 | 118.2° | 120.0° |
| C9 | C10 | H12 | 118.5° | 120.0° |
| F29 | C28 | C30 | 118.0° | 120.0° |
| C28 | C30 | C9 | 120.4° | 120.0° |
| C28 | C30 | H8 | 119.8° | 120.0° |
| C30 | C9 | N8 | 124.5° | 120.0° |
| C9 | C30 | H8 | 119.8° | 120.0° |
| C9 | N8 | C7 | 122.9° | 120.0° |
| C9 | N8 | H13 | 118.5° | 120.0° |
| N8 | C7 | O31 | 122.8° | 118.1° |
| N8 | C7 | N6 | 119.2° | 118.1° |
| C7 | N8 | H13 | 118.5° | 120.0° |
| O31 | C7 | N6 | 118.0° | 123.7° |
| C7 | O31 | C32 | 109.5° | 117.4° |
| C7 | N6 | C5 | 122.0° | 123.3° |
| O31 | C32 | C3 | 103.7° | 107.9° |
| O31 | C32 | H9 | 110.9° | 109.8° |
| O31 | C32 | H10 | 110.9° | 109.8° |
| N6 | C5 | C3 | 111.5° | 109.7° |
| N6 | C5 | H3 | 109.0° | 109.4° |
| N6 | C5 | H4 | 108.9° | 109.4° |
| C32 | C3 | C5 | 106.0° | 108.2° |
| C32 | C3 | C2 | 114.5° | 109.8° |
| C32 | C3 | F4 | 104.8° | 109.7° |
| C3 | C32 | H9 | 110.9° | 109.7° |
| C3 | C32 | H10 | 110.9° | 109.8° |
| C5 | C3 | C2 | 106.8° | 109.7° |
| C5 | C3 | F4 | 111.7° | 109.7° |
| C3 | C5 | H3 | 109.0° | 109.5° |
| C3 | C5 | H4 | 109.0° | 109.4° |
| C3 | C2 | O1 | 106.4° | 109.5° |
| C2 | C3 | F4 | 112.9° | 109.7° |
| C3 | C2 | H1 | 110.3° | 109.5° |
| C3 | C2 | H2 | 110.2° | 109.4° |
| O1 | C2 | H1 | 110.2° | 109.5° |
| O1 | C2 | H2 | 110.2° | 109.5° |
| C2 | O1 | H14 | 109.5° | 114.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H9 | C32 | H10 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N20 | C19 | H11 | 180.0° | 179.9° |
| N20 | C21 | C22 | H7 | 180.0° | 180.0° |
| C21 | N20 | C19 | N18 | 179.7° | 180.0° |
| C21 | N20 | C19 | C23 | 0.4° | 0.0° |
| N20 | C21 | C22 | C23 | 0.7° | 0.0° |
| N20 | C21 | C22 | C24 | 179.1° | 179.9° |
| C19 | N20 | C21 | C22 | 0.7° | 0.0° |
| N20 | C19 | N18 | C23 | 179.9° | 179.9° |
| N20 | C19 | N18 | C17 | 179.9° | 179.7° |
| N20 | C19 | C23 | C22 | 0.0° | 0.0° |
| N20 | C19 | C23 | C15 | 180.0° | 179.9° |
| C19 | N20 | C21 | H7 | 179.3° | 180.0° |
| C21 | C22 | C23 | C19 | 0.5° | 0.0° |
| C21 | C22 | C24 | F27 | 14.2° | 120.0° |
| C21 | C22 | C23 | C24 | 179.9° | 179.9° |
| C21 | C22 | C23 | C15 | 179.6° | 179.9° |
| C21 | C22 | C24 | F25 | 106.0° | 0.1° |
| C21 | C22 | C24 | F26 | 134.7° | 120.0° |
| C22 | C21 | N20 | H11 | 179.3° | 180.0° |
| N18 | C19 | C23 | C22 | 179.9° | 180.0° |
| C19 | N18 | C17 | C16 | 0.1° | 0.2° |
| N18 | C19 | C23 | C15 | 0.1° | 0.0° |
| C19 | N18 | C17 | H6 | 179.9° | 179.8° |
| N18 | C19 | N20 | H11 | 0.3° | 0.1° |
| C17 | N18 | C19 | C23 | 0.0° | 0.2° |
| N18 | C17 | C16 | H6 | 180.0° | 180.0° |
| N18 | C17 | C16 | C15 | 0.2° | 0.0° |
| N18 | C17 | C16 | H5 | 179.8° | 180.0° |
| C19 | C23 | C22 | C15 | 179.9° | 180.0° |
| C19 | C23 | C22 | C24 | 179.4° | 179.9° |
| C19 | C23 | C15 | C16 | 0.0° | 0.2° |
| C19 | C23 | C15 | O14 | 179.9° | 180.0° |
| C23 | C19 | N20 | H11 | 179.6° | 180.0° |
| F27 | C24 | C22 | C23 | 165.9° | 60.1° |
| F27 | C24 | C22 | F25 | 120.3° | 120.0° |
| F27 | C24 | C22 | F26 | 120.4° | 120.0° |
| F27 | C24 | F25 | F26 | 121.8° | 120.0° |
| C23 | C22 | C24 | F25 | 73.8° | 180.0° |
| C23 | C22 | C24 | F26 | 45.5° | 59.9° |
| C22 | C23 | C15 | C16 | 180.0° | 179.7° |
| C22 | C23 | C15 | O14 | 0.2° | 0.1° |
| C23 | C22 | C21 | H7 | 179.3° | 180.0° |
| C24 | C22 | C23 | C15 | 0.5° | 0.1° |
| C22 | C24 | F25 | F26 | 120.0° | 120.1° |
| C24 | C22 | C21 | H7 | 0.9° | 0.1° |
| C17 | C16 | C15 | C23 | 0.2° | 0.2° |
| C17 | C16 | C15 | H5 | 180.0° | 180.0° |
| C17 | C16 | C15 | O14 | 180.0° | 180.0° |
| C23 | C15 | C16 | O14 | 179.8° | 179.8° |
| C23 | C15 | O14 | C13 | 149.5° | 179.7° |
| C23 | C15 | C16 | H5 | 179.8° | 179.8° |
| C16 | C15 | O14 | C13 | 30.3° | 0.1° |
| C15 | C16 | C17 | H6 | 179.8° | 180.0° |
| C15 | O14 | C13 | C11 | 64.7° | 90.0° |
| C15 | O14 | C13 | C28 | 115.0° | 89.9° |
| O14 | C15 | C16 | H5 | 0.0° | 0.0° |
| F12 | C11 | C13 | O14 | 0.2° | 0.3° |
| F12 | C11 | C13 | C10 | 179.4° | 179.7° |
| F12 | C11 | C13 | C28 | 179.5° | 179.8° |
| F12 | C11 | C10 | C9 | 179.9° | 179.7° |
| F12 | C11 | C10 | H12 | 0.1° | 0.3° |
| O14 | C13 | C11 | C28 | 179.8° | 179.9° |
| O14 | C13 | C11 | C10 | 179.6° | 180.0° |
| O14 | C13 | C28 | F29 | 0.5° | 0.1° |
| O14 | C13 | C28 | C30 | 179.5° | 180.0° |
| C13 | C11 | C10 | C9 | 0.7° | 0.0° |
| C11 | C13 | C28 | F29 | 179.3° | 180.0° |
| C11 | C13 | C28 | C30 | 0.2° | 0.1° |
| C13 | C11 | C10 | H12 | 179.3° | 180.0° |
| C10 | C11 | C13 | C28 | 0.2° | 0.1° |
| C11 | C10 | C9 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | C30 | 1.2° | 0.0° |
| C11 | C10 | C9 | N8 | 178.7° | 180.0° |
| C13 | C28 | F29 | C30 | 179.1° | 180.0° |
| C13 | C28 | C30 | C9 | 0.8° | 0.0° |
| C13 | C28 | C30 | H8 | 179.2° | 179.9° |
| C10 | C9 | C30 | C28 | 1.2° | 0.0° |
| C10 | C9 | C30 | N8 | 177.3° | 179.9° |
| C10 | C9 | N8 | C7 | 136.2° | 145.8° |
| C10 | C9 | C30 | H8 | 178.8° | 180.0° |
| C10 | C9 | N8 | H13 | 43.8° | 34.2° |
| F29 | C28 | C30 | C9 | 179.9° | 180.0° |
| F29 | C28 | C30 | H8 | 0.1° | 0.0° |
| C28 | C30 | C9 | H8 | 180.0° | 179.9° |
| C28 | C30 | C9 | N8 | 178.5° | 180.0° |
| C30 | C9 | N8 | C7 | 46.5° | 34.3° |
| C30 | C9 | C10 | H12 | 178.8° | 180.0° |
| C30 | C9 | N8 | H13 | 133.4° | 145.7° |
| C9 | N8 | C7 | H13 | 180.0° | 180.0° |
| C9 | N8 | C7 | O31 | 1.5° | 174.4° |
| C9 | N8 | C7 | N6 | 179.6° | 5.6° |
| N8 | C9 | C30 | H8 | 1.5° | 0.1° |
| N8 | C9 | C10 | H12 | 1.3° | 0.0° |
| N8 | C7 | O31 | N6 | 179.0° | 180.0° |
| N8 | C7 | O31 | C32 | 140.1° | 164.2° |
| N8 | C7 | N6 | C5 | 179.4° | 179.4° |
| O31 | C7 | N6 | C5 | 0.4° | 0.6° |
| C7 | O31 | C32 | C3 | 75.4° | 46.0° |
| C7 | O31 | C32 | H9 | 165.5° | 165.5° |
| C7 | O31 | C32 | H10 | 43.7° | 73.7° |
| O31 | C7 | N8 | H13 | 178.5° | 5.6° |
| N6 | C7 | O31 | C32 | 38.9° | 15.8° |
| C7 | N6 | C5 | C3 | 0.8° | 18.0° |
| C7 | N6 | C5 | H3 | 121.1° | 102.0° |
| C7 | N6 | C5 | H4 | 119.5° | 138.1° |
| N6 | C7 | N8 | H13 | 0.5° | 174.4° |
| O31 | C32 | C3 | H9 | 119.1° | 119.6° |
| O31 | C32 | C3 | H10 | 119.1° | 119.7° |
| O31 | C32 | C3 | C5 | 71.7° | 61.0° |
| O31 | C32 | C3 | C2 | 45.7° | 179.3° |
| O31 | C32 | C3 | F4 | 170.0° | 58.6° |
| O31 | C32 | H9 | H10 | 122.7° | 120.8° |
| N6 | C5 | C3 | C32 | 33.5° | 46.9° |
| N6 | C5 | C3 | H3 | 120.3° | 120.0° |
| N6 | C5 | C3 | H4 | 120.3° | 120.0° |
| N6 | C5 | C3 | C2 | 89.0° | 166.6° |
| N6 | C5 | C3 | F4 | 147.1° | 72.8° |
| N6 | C5 | H3 | H4 | 119.1° | 119.8° |
| C32 | C3 | C5 | C2 | 122.5° | 119.7° |
| C32 | C3 | C5 | F4 | 113.6° | 119.7° |
| C32 | C3 | C2 | F4 | 119.9° | 120.7° |
| C32 | C3 | C2 | O1 | 78.0° | 60.6° |
| C32 | C3 | C2 | H1 | 162.5° | 179.4° |
| C32 | C3 | C2 | H2 | 41.5° | 59.3° |
| C32 | C3 | C5 | H3 | 86.8° | 73.2° |
| C32 | C3 | C5 | H4 | 153.8° | 166.9° |
| C3 | C32 | H9 | H10 | 122.7° | 120.7° |
| C5 | C3 | C2 | F4 | 123.1° | 120.6° |
| C5 | C3 | C2 | O1 | 165.0° | 179.3° |
| C5 | C3 | C2 | H1 | 45.5° | 60.6° |
| C5 | C3 | C2 | H2 | 75.5° | 59.4° |
| C3 | C5 | H3 | H4 | 119.1° | 119.9° |
| C5 | C3 | C32 | H9 | 169.2° | 179.4° |
| C5 | C3 | C32 | H10 | 47.4° | 58.7° |
| C3 | C2 | O1 | H1 | 119.5° | 120.1° |
| C3 | C2 | O1 | H2 | 119.5° | 119.9° |
| C3 | C2 | H1 | H2 | 121.4° | 120.0° |
| C2 | C3 | C5 | H3 | 150.6° | 46.5° |
| C2 | C3 | C5 | H4 | 31.3° | 73.4° |
| C2 | C3 | C32 | H9 | 73.3° | 59.7° |
| C2 | C3 | C32 | H10 | 164.8° | 61.0° |
| C3 | C2 | O1 | H14 | 180.0° | 179.9° |
| O1 | C2 | C3 | F4 | 41.9° | 60.1° |
| O1 | C2 | H1 | H2 | 121.4° | 120.0° |
| F4 | C3 | C2 | H1 | 77.6° | 60.0° |
| F4 | C3 | C2 | H2 | 161.4° | 180.0° |
| F4 | C3 | C5 | H3 | 26.8° | 167.1° |
| F4 | C3 | C5 | H4 | 92.6° | 47.2° |
| F4 | C3 | C32 | H9 | 51.0° | 61.0° |
| F4 | C3 | C32 | H10 | 70.9° | 178.3° |
| H1 | C2 | O1 | H14 | 60.5° | 60.0° |
| H2 | C2 | O1 | H14 | 60.5° | 60.0° |
| H5 | C16 | C17 | H6 | 0.2° | 0.0° |
| H7 | C21 | N20 | H11 | 0.7° | 0.0° |
