XEW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.76Å | |
| C | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.33Å | |
| N | C4 | sing | 1.38Å | 1.34Å | |
| N4 | C4 | doub | 1.30Å | 1.26Å | |
| C4 | N1 | sing | 1.38Å | 1.33Å | |
| N1 | C5 | sing | 1.38Å | 1.31Å | |
| C5 | N2 | sing | 1.37Å | 1.30Å | |
| C5 | N3 | doub | 1.30Å | 1.26Å | |
| N2 | C6 | sing | 1.46Å | 1.46Å | |
| C8 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C10 | 120.2° | 119.9° |
| CL | C | C1 | 117.0° | 119.9° |
| C10 | C | C1 | 122.8° | 120.2° |
| C | C10 | C9 | 118.5° | 120.0° |
| C | C10 | H2 | 120.8° | 120.0° |
| C | C1 | C2 | 118.6° | 120.0° |
| C | C1 | H5 | 120.7° | 120.0° |
| C10 | C9 | C3 | 118.9° | 119.9° |
| C9 | C10 | H2 | 120.7° | 120.0° |
| C10 | C9 | H3 | 120.6° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H4 | 119.9° | 120.0° |
| C2 | C1 | H5 | 120.7° | 120.0° |
| C9 | C3 | C2 | 121.1° | 119.9° |
| C9 | C3 | N | 126.8° | 120.0° |
| C3 | C9 | H3 | 120.6° | 120.1° |
| C2 | C3 | N | 111.9° | 120.1° |
| C3 | C2 | H4 | 119.9° | 120.1° |
| C3 | N | C4 | 127.3° | 120.0° |
| C3 | N | H1 | 116.4° | 120.0° |
| N | C4 | N4 | 124.9° | 120.0° |
| N | C4 | N1 | 114.9° | 120.0° |
| C4 | N | H1 | 116.4° | 120.0° |
| N4 | C4 | N1 | 120.2° | 120.0° |
| C4 | N4 | H6 | 112.0° | 120.0° |
| C4 | N1 | C5 | 106.8° | 120.0° |
| C4 | N1 | H7 | 126.6° | 120.0° |
| N1 | C5 | N2 | 126.6° | 120.0° |
| N1 | C5 | N3 | 115.0° | 120.0° |
| C5 | N1 | H7 | 126.6° | 120.0° |
| N2 | C5 | N3 | 118.4° | 119.9° |
| C5 | N2 | C6 | 108.4° | 120.0° |
| C5 | N2 | H9 | 125.8° | 120.0° |
| C5 | N3 | H8 | 112.0° | 120.1° |
| N2 | C6 | C8 | 106.1° | 109.5° |
| N2 | C6 | C7 | 117.2° | 109.5° |
| C6 | N2 | H9 | 125.8° | 120.0° |
| N2 | C6 | H10 | 106.8° | 109.5° |
| C8 | C6 | C7 | 113.8° | 109.4° |
| C8 | C6 | H10 | 106.2° | 109.4° |
| C6 | C8 | H11 | 109.5° | 109.4° |
| C6 | C8 | H12 | 109.4° | 109.5° |
| C6 | C8 | H13 | 109.5° | 109.5° |
| C7 | C6 | H10 | 106.1° | 109.5° |
| C6 | C7 | H14 | 109.5° | 109.5° |
| C6 | C7 | H15 | 109.4° | 109.4° |
| C6 | C7 | H16 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H13 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| H14 | C7 | H15 | 109.5° | 109.4° |
| H14 | C7 | H16 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C10 | C1 | 179.1° | 179.7° |
| CL | C | C10 | C9 | 179.7° | 179.7° |
| CL | C | C1 | C2 | 179.7° | 179.7° |
| CL | C | C10 | H2 | 0.3° | 0.3° |
| CL | C | C1 | H5 | 0.3° | 0.2° |
| C | C10 | C9 | H2 | 180.0° | 180.0° |
| C10 | C | C1 | C2 | 1.2° | 0.0° |
| C | C10 | C9 | C3 | 1.2° | 0.0° |
| C | C10 | C9 | H3 | 178.9° | 179.9° |
| C10 | C | C1 | H5 | 178.8° | 180.0° |
| C1 | C | C10 | C9 | 0.6° | 0.0° |
| C | C1 | C2 | H5 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C | C10 | H2 | 179.4° | 180.0° |
| C | C1 | C2 | H4 | 179.9° | 180.0° |
| C10 | C9 | C3 | H3 | 180.0° | 179.9° |
| C10 | C9 | C3 | C2 | 2.4° | 0.0° |
| C10 | C9 | C3 | N | 177.3° | 180.0° |
| C1 | C2 | C3 | C9 | 1.9° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | N | 177.5° | 180.0° |
| C9 | C3 | C2 | N | 175.6° | 179.9° |
| C9 | C3 | N | C4 | 15.2° | 152.8° |
| C9 | C3 | N | H1 | 164.8° | 27.5° |
| C3 | C9 | C10 | H2 | 178.8° | 180.0° |
| C9 | C3 | C2 | H4 | 178.1° | 180.0° |
| C2 | C3 | N | C4 | 160.1° | 27.3° |
| C2 | C3 | N | H1 | 19.9° | 152.4° |
| C2 | C3 | C9 | H3 | 177.6° | 179.9° |
| C3 | C2 | C1 | H5 | 179.9° | 179.9° |
| C3 | N | C4 | H1 | 180.0° | 179.7° |
| C3 | N | C4 | N4 | 21.4° | 5.6° |
| C3 | N | C4 | N1 | 160.9° | 174.4° |
| N | C3 | C9 | H3 | 2.7° | 0.0° |
| N | C3 | C2 | H4 | 2.5° | 0.1° |
| N | C4 | N4 | N1 | 177.6° | 180.0° |
| N | C4 | N1 | C5 | 160.5° | 6.2° |
| N | C4 | N4 | H6 | 177.5° | 175.0° |
| N | C4 | N1 | H7 | 19.5° | 173.7° |
| N4 | C4 | N1 | C5 | 17.3° | 173.8° |
| N4 | C4 | N | H1 | 158.6° | 174.6° |
| N4 | C4 | N1 | H7 | 162.7° | 6.3° |
| C4 | N1 | C5 | H7 | 180.0° | 179.9° |
| C4 | N1 | C5 | N2 | 117.5° | 172.9° |
| C4 | N1 | C5 | N3 | 62.2° | 7.1° |
| N1 | C4 | N | H1 | 19.1° | 5.3° |
| N1 | C4 | N4 | H6 | 0.0° | 5.0° |
| N1 | C5 | N2 | N3 | 179.7° | 180.0° |
| N1 | C5 | N2 | C6 | 126.1° | 180.0° |
| N1 | C5 | N3 | H8 | 179.8° | 180.0° |
| N1 | C5 | N2 | H9 | 53.9° | 0.0° |
| C5 | N2 | C6 | H9 | 180.0° | 180.0° |
| C5 | N2 | C6 | C8 | 160.2° | 155.0° |
| C5 | N2 | C6 | C7 | 71.5° | 85.0° |
| N2 | C5 | N1 | H7 | 62.5° | 7.0° |
| N2 | C5 | N3 | H8 | 0.0° | 0.0° |
| C5 | N2 | C6 | H10 | 47.2° | 35.0° |
| N3 | C5 | N2 | C6 | 54.2° | 0.0° |
| N3 | C5 | N1 | H7 | 117.8° | 173.0° |
| N3 | C5 | N2 | H9 | 125.8° | 180.0° |
| N2 | C6 | C8 | C7 | 130.3° | 120.0° |
| N2 | C6 | C8 | H10 | 113.4° | 120.0° |
| N2 | C6 | C7 | H10 | 119.1° | 120.0° |
| N2 | C6 | C8 | H11 | 180.0° | 60.0° |
| N2 | C6 | C8 | H12 | 60.0° | 180.0° |
| N2 | C6 | C8 | H13 | 60.0° | 60.0° |
| N2 | C6 | C7 | H14 | 180.0° | 60.0° |
| N2 | C6 | C7 | H15 | 60.0° | 59.9° |
| N2 | C6 | C7 | H16 | 60.0° | 180.0° |
| C8 | C6 | C7 | H10 | 116.3° | 119.9° |
| C8 | C6 | N2 | H9 | 19.8° | 25.0° |
| C6 | C8 | H11 | H12 | 120.0° | 120.0° |
| C6 | C8 | H11 | H13 | 120.0° | 120.0° |
| C6 | C8 | H12 | H13 | 120.0° | 120.0° |
| C8 | C6 | C7 | H14 | 55.4° | 60.1° |
| C8 | C6 | C7 | H15 | 64.6° | 180.0° |
| C8 | C6 | C7 | H16 | 175.4° | 60.0° |
| C7 | C6 | N2 | H9 | 108.5° | 95.0° |
| C7 | C6 | C8 | H11 | 49.7° | 60.0° |
| C7 | C6 | C8 | H12 | 169.7° | 60.0° |
| C7 | C6 | C8 | H13 | 70.3° | 180.0° |
| C6 | C7 | H14 | H15 | 120.0° | 119.9° |
| C6 | C7 | H14 | H16 | 120.0° | 120.0° |
| C6 | C7 | H15 | H16 | 120.0° | 120.0° |
| H2 | C10 | C9 | H3 | 1.2° | 0.1° |
| H4 | C2 | C1 | H5 | 0.1° | 0.0° |
| H9 | N2 | C6 | H10 | 132.7° | 145.0° |
| H10 | C6 | C8 | H11 | 66.6° | 180.0° |
| H10 | C6 | C8 | H12 | 53.4° | 59.9° |
| H10 | C6 | C8 | H13 | 173.4° | 60.0° |
| H10 | C6 | C7 | H14 | 60.9° | 180.0° |
| H10 | C6 | C7 | H15 | 179.1° | 60.1° |
| H10 | C6 | C7 | H16 | 59.1° | 60.0° |
| H11 | C8 | H12 | H13 | 120.0° | 120.1° |
| H14 | C7 | H15 | H16 | 120.0° | 120.0° |
