XVE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C91 | CL | sing | 1.80Å | 1.79Å | |
| C91 | C92 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C1 | N3 | sing | 1.47Å | 1.47Å | |
| C1 | C92 | sing | 1.51Å | 1.53Å | |
| C2 | C5 | sing | 1.51Å | 1.55Å | |
| N3 | C6 | sing | 1.35Å | 1.36Å | |
| C92 | O8 | doub | 1.21Å | 1.22Å | |
| C5 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | O11 | sing | 1.35Å | 1.37Å | |
| C6 | O12 | doub | 1.21Å | 1.23Å | |
| C9 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| O11 | C16 | sing | 1.45Å | 1.46Å | |
| C14 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.55Å | |
| C18 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C91 | H911 | sing | 1.09Å | 1.10Å | |
| C91 | H912 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C91 | C92 | 114.9° | 109.5° |
| CL | C91 | H911 | 107.7° | 109.4° |
| CL | C91 | H912 | 106.5° | 109.5° |
| C91 | C92 | C1 | 117.8° | 120.0° |
| C91 | C92 | O8 | 119.4° | 120.0° |
| C92 | C91 | H911 | 107.7° | 109.4° |
| C92 | C91 | H912 | 106.5° | 109.6° |
| C2 | C1 | N3 | 110.4° | 109.5° |
| C2 | C1 | C92 | 112.9° | 109.5° |
| C1 | C2 | C5 | 118.9° | 109.5° |
| C2 | C1 | H1 | 106.1° | 109.5° |
| C1 | C2 | H21C | 106.4° | 109.5° |
| C1 | C2 | H22C | 104.3° | 109.4° |
| N3 | C1 | C92 | 108.5° | 109.4° |
| C1 | N3 | C6 | 123.3° | 120.0° |
| N3 | C1 | H1 | 110.7° | 109.5° |
| C1 | N3 | H3 | 118.4° | 120.0° |
| C1 | C92 | O8 | 122.8° | 120.0° |
| C92 | C1 | H1 | 108.2° | 109.5° |
| C2 | C5 | C9 | 123.5° | 120.0° |
| C2 | C5 | C10 | 118.0° | 120.0° |
| C5 | C2 | H21C | 106.4° | 109.5° |
| C5 | C2 | H22C | 104.2° | 109.5° |
| N3 | C6 | O11 | 110.9° | 119.9° |
| N3 | C6 | O12 | 124.7° | 120.0° |
| C6 | N3 | H3 | 118.4° | 120.1° |
| C9 | C5 | C10 | 118.5° | 120.0° |
| C5 | C9 | C14 | 120.6° | 120.0° |
| C5 | C9 | H9 | 119.7° | 120.0° |
| C5 | C10 | C15 | 121.1° | 120.0° |
| C5 | C10 | H10 | 119.5° | 120.0° |
| O11 | C6 | O12 | 124.4° | 120.0° |
| C6 | O11 | C16 | 117.5° | 117.0° |
| C9 | C14 | C17 | 120.2° | 120.0° |
| C14 | C9 | H9 | 119.7° | 120.0° |
| C9 | C14 | H14 | 119.9° | 120.0° |
| C10 | C15 | C17 | 120.0° | 120.0° |
| C15 | C10 | H10 | 119.5° | 120.0° |
| C10 | C15 | H15 | 120.0° | 120.0° |
| O11 | C16 | C18 | 116.3° | 109.4° |
| O11 | C16 | H161 | 107.2° | 109.5° |
| O11 | C16 | H162 | 105.7° | 109.4° |
| C14 | C17 | C15 | 119.6° | 120.0° |
| C17 | C14 | H14 | 119.9° | 120.0° |
| C14 | C17 | H17 | 120.2° | 120.0° |
| C17 | C15 | H15 | 120.0° | 120.0° |
| C15 | C17 | H17 | 120.2° | 120.0° |
| C16 | C18 | C19 | 122.8° | 120.0° |
| C16 | C18 | C20 | 118.3° | 120.0° |
| C18 | C16 | H161 | 107.3° | 109.5° |
| C18 | C16 | H162 | 105.7° | 109.5° |
| C19 | C18 | C20 | 118.9° | 120.0° |
| C18 | C19 | C21 | 120.6° | 120.0° |
| C18 | C19 | H19 | 119.7° | 119.9° |
| C18 | C20 | C22 | 120.4° | 120.0° |
| C18 | C20 | H20 | 119.8° | 120.0° |
| C19 | C21 | C23 | 120.0° | 120.0° |
| C21 | C19 | H19 | 119.7° | 120.1° |
| C19 | C21 | H21 | 120.0° | 119.9° |
| C20 | C22 | C23 | 120.2° | 120.0° |
| C22 | C20 | H20 | 119.8° | 120.0° |
| C20 | C22 | H22 | 119.9° | 120.0° |
| C21 | C23 | C22 | 119.9° | 120.0° |
| C23 | C21 | H21 | 120.0° | 120.0° |
| C21 | C23 | H23 | 120.0° | 120.1° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | H23 | 120.1° | 120.0° |
| H911 | C91 | H912 | 113.8° | 109.4° |
| H21C | C2 | H22C | 117.2° | 109.5° |
| H161 | C16 | H162 | 115.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C91 | C92 | H911 | 120.0° | 120.0° |
| CL | C91 | C92 | H912 | 117.6° | 120.1° |
| CL | C91 | C92 | C1 | 133.3° | 180.0° |
| CL | C91 | C92 | O8 | 47.5° | 0.1° |
| CL | C91 | H911 | H912 | 117.8° | 120.0° |
| C91 | C92 | C1 | C2 | 179.9° | 75.1° |
| C91 | C92 | C1 | N3 | 57.4° | 165.0° |
| C91 | C92 | C1 | O8 | 179.2° | 180.0° |
| C92 | C91 | H911 | H912 | 117.8° | 120.1° |
| C91 | C92 | C1 | H1 | 62.7° | 45.0° |
| C2 | C1 | N3 | C92 | 124.2° | 120.0° |
| C2 | C1 | N3 | H1 | 117.3° | 120.1° |
| C2 | C1 | C92 | H1 | 117.1° | 120.1° |
| C1 | C2 | C5 | H21C | 120.0° | 120.0° |
| C1 | C2 | C5 | H22C | 115.5° | 120.0° |
| C2 | C1 | N3 | C6 | 106.9° | 155.0° |
| C2 | C1 | C92 | O8 | 1.0° | 105.0° |
| C1 | C2 | C5 | C9 | 55.0° | 90.0° |
| C1 | C2 | C5 | C10 | 125.2° | 90.3° |
| C1 | C2 | H21C | H22C | 116.1° | 119.9° |
| C2 | C1 | N3 | H3 | 73.1° | 25.0° |
| N3 | C1 | C92 | H1 | 120.2° | 120.0° |
| N3 | C1 | C2 | C5 | 10.2° | 65.1° |
| C1 | N3 | C6 | H3 | 180.0° | 179.9° |
| N3 | C1 | C92 | O8 | 121.7° | 15.0° |
| C1 | N3 | C6 | O11 | 179.6° | 180.0° |
| C1 | N3 | C6 | O12 | 0.0° | 0.1° |
| N3 | C1 | C2 | H21C | 130.3° | 55.0° |
| N3 | C1 | C2 | H22C | 105.2° | 174.9° |
| C92 | C1 | C2 | C5 | 111.4° | 175.0° |
| C92 | C1 | N3 | C6 | 128.9° | 85.1° |
| C1 | C92 | C91 | H911 | 13.3° | 60.0° |
| C1 | C92 | C91 | H912 | 109.1° | 60.0° |
| C92 | C1 | C2 | H21C | 8.6° | 64.9° |
| C92 | C1 | C2 | H22C | 133.2° | 55.0° |
| C92 | C1 | N3 | H3 | 51.1° | 95.0° |
| C2 | C5 | C9 | C10 | 179.7° | 179.7° |
| C2 | C5 | C9 | C14 | 179.9° | 180.0° |
| C2 | C5 | C10 | C15 | 179.9° | 180.0° |
| C5 | C2 | C1 | H1 | 130.3° | 55.0° |
| C5 | C2 | H21C | H22C | 116.1° | 120.0° |
| C2 | C5 | C9 | H9 | 0.1° | 0.0° |
| C2 | C5 | C10 | H10 | 0.1° | 0.0° |
| N3 | C6 | O11 | O12 | 179.7° | 180.0° |
| N3 | C6 | O11 | C16 | 179.7° | 180.0° |
| C6 | N3 | C1 | H1 | 10.4° | 34.9° |
| O8 | C92 | C91 | H911 | 167.5° | 120.0° |
| O8 | C92 | C91 | H912 | 70.1° | 120.0° |
| O8 | C92 | C1 | H1 | 118.1° | 135.0° |
| C5 | C9 | C14 | H9 | 180.0° | 180.0° |
| C9 | C5 | C10 | C15 | 0.1° | 0.3° |
| C5 | C9 | C14 | C17 | 0.1° | 0.0° |
| C9 | C5 | C2 | H21C | 65.0° | 30.0° |
| C9 | C5 | C2 | H22C | 170.5° | 150.0° |
| C9 | C5 | C10 | H10 | 179.9° | 179.7° |
| C5 | C9 | C14 | H14 | 179.9° | 179.9° |
| C10 | C5 | C9 | C14 | 0.2° | 0.3° |
| C5 | C10 | C15 | H10 | 180.0° | 180.0° |
| C5 | C10 | C15 | C17 | 0.0° | 0.0° |
| C10 | C5 | C2 | H21C | 114.8° | 149.7° |
| C10 | C5 | C2 | H22C | 9.7° | 29.7° |
| C10 | C5 | C9 | H9 | 179.8° | 179.7° |
| C5 | C10 | C15 | H15 | 180.0° | 180.0° |
| C6 | O11 | C16 | C18 | 86.0° | 180.0° |
| O11 | C6 | N3 | H3 | 0.4° | 0.0° |
| C6 | O11 | C16 | H161 | 154.0° | 60.0° |
| C6 | O11 | C16 | H162 | 30.9° | 60.0° |
| O12 | C6 | O11 | C16 | 0.0° | 0.0° |
| O12 | C6 | N3 | H3 | 180.0° | 180.0° |
| C9 | C14 | C17 | H14 | 180.0° | 179.9° |
| C9 | C14 | C17 | C15 | 0.0° | 0.3° |
| C9 | C14 | C17 | H17 | 180.0° | 179.9° |
| C10 | C15 | C17 | C14 | 0.1° | 0.3° |
| C10 | C15 | C17 | H15 | 180.0° | 180.0° |
| C10 | C15 | C17 | H17 | 179.9° | 179.9° |
| O11 | C16 | C18 | H161 | 120.0° | 120.0° |
| O11 | C16 | C18 | H162 | 116.9° | 119.9° |
| O11 | C16 | C18 | C19 | 5.2° | 90.0° |
| O11 | C16 | C18 | C20 | 174.6° | 90.3° |
| O11 | C16 | H161 | H162 | 117.2° | 119.9° |
| C14 | C17 | C15 | H17 | 180.0° | 179.7° |
| C17 | C14 | C9 | H9 | 179.9° | 180.0° |
| C14 | C17 | C15 | H15 | 179.9° | 179.7° |
| C17 | C15 | C10 | H10 | 180.0° | 180.0° |
| C15 | C17 | C14 | H14 | 180.0° | 179.8° |
| C16 | C18 | C19 | C20 | 179.8° | 179.7° |
| C16 | C18 | C19 | C21 | 179.8° | 180.0° |
| C16 | C18 | C20 | C22 | 179.8° | 180.0° |
| C18 | C16 | H161 | H162 | 117.2° | 120.1° |
| C16 | C18 | C19 | H19 | 0.2° | 0.0° |
| C16 | C18 | C20 | H20 | 0.2° | 0.0° |
| C18 | C19 | C21 | H19 | 180.0° | 180.0° |
| C19 | C18 | C20 | C22 | 0.0° | 0.3° |
| C18 | C19 | C21 | C23 | 0.0° | 0.1° |
| C19 | C18 | C16 | H161 | 114.7° | 29.9° |
| C19 | C18 | C16 | H162 | 122.1° | 150.0° |
| C19 | C18 | C20 | H20 | 180.0° | 179.7° |
| C18 | C19 | C21 | H21 | 180.0° | 180.0° |
| C20 | C18 | C19 | C21 | 0.0° | 0.3° |
| C18 | C20 | C22 | H20 | 180.0° | 180.0° |
| C18 | C20 | C22 | C23 | 0.0° | 0.1° |
| C20 | C18 | C16 | H161 | 65.4° | 149.7° |
| C20 | C18 | C16 | H162 | 57.7° | 29.6° |
| C20 | C18 | C19 | H19 | 180.0° | 179.7° |
| C18 | C20 | C22 | H22 | 180.0° | 180.0° |
| C19 | C21 | C23 | H21 | 180.0° | 180.0° |
| C19 | C21 | C23 | C22 | 0.0° | 0.2° |
| C19 | C21 | C23 | H23 | 180.0° | 180.0° |
| C20 | C22 | C23 | C21 | 0.0° | 0.2° |
| C20 | C22 | C23 | H22 | 180.0° | 179.9° |
| C20 | C22 | C23 | H23 | 179.9° | 180.0° |
| C21 | C23 | C22 | H23 | 180.0° | 179.8° |
| C23 | C21 | C19 | H19 | 180.0° | 179.9° |
| C21 | C23 | C22 | H22 | 180.0° | 179.7° |
| C23 | C22 | C20 | H20 | 180.0° | 180.0° |
| C22 | C23 | C21 | H21 | 180.0° | 179.8° |
| H1 | C1 | C2 | H21C | 109.7° | 175.0° |
| H1 | C1 | C2 | H22C | 14.8° | 65.0° |
| H1 | C1 | N3 | H3 | 169.6° | 145.0° |
| H9 | C9 | C14 | H14 | 0.1° | 0.1° |
| H10 | C10 | C15 | H15 | 0.0° | 0.0° |
| H14 | C14 | C17 | H17 | 0.0° | 0.1° |
| H15 | C15 | C17 | H17 | 0.1° | 0.0° |
| H19 | C19 | C21 | H21 | 0.0° | 0.0° |
| H20 | C20 | C22 | H22 | 0.0° | 0.0° |
| H21 | C21 | C23 | H23 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.1° |
