SRE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL19 | C16 | sing | 1.74Å | 1.79Å | |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| CL20 | C15 | sing | 1.74Å | 1.78Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C4 | sing | 1.51Å | 1.49Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N11 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N11 | H16 | sing | 1.01Å | 1.00Å | |
| C12 | H171 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL19 | C16 | C17 | 122.1° | 120.0° |
| CL19 | C16 | C15 | 117.6° | 120.0° |
| C17 | C16 | C15 | 120.2° | 119.9° |
| C16 | C17 | C18 | 119.0° | 120.0° |
| C16 | C17 | H17 | 120.5° | 120.0° |
| C16 | C15 | C14 | 121.2° | 120.0° |
| C16 | C15 | CL20 | 117.7° | 120.0° |
| C14 | C15 | CL20 | 121.2° | 120.0° |
| C15 | C14 | C13 | 119.3° | 120.0° |
| C15 | C14 | H14 | 120.4° | 120.0° |
| C18 | C17 | H17 | 120.5° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C17 | C18 | C13 | 120.6° | 120.0° |
| H18 | C18 | C13 | 119.7° | 120.0° |
| C18 | C13 | C4 | 122.2° | 120.0° |
| C18 | C13 | C14 | 119.7° | 120.1° |
| C4 | C13 | C14 | 118.2° | 120.0° |
| C13 | C4 | C3 | 110.3° | 109.3° |
| C13 | C4 | C5 | 113.3° | 109.3° |
| C13 | C4 | H4 | 107.1° | 109.3° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C3 | C4 | C5 | 111.9° | 110.6° |
| C3 | C4 | H4 | 108.7° | 109.2° |
| C4 | C3 | C2 | 109.6° | 108.4° |
| C4 | C3 | H3 | 109.4° | 109.7° |
| C4 | C3 | H3A | 109.4° | 109.7° |
| C5 | C4 | H4 | 105.3° | 109.2° |
| C4 | C5 | C10 | 122.1° | 122.6° |
| C4 | C5 | C6 | 118.8° | 117.8° |
| C10 | C5 | C6 | 119.0° | 119.6° |
| C5 | C10 | C9 | 119.5° | 119.7° |
| C5 | C10 | C1 | 122.8° | 122.5° |
| C5 | C6 | C7 | 121.1° | 120.6° |
| C5 | C6 | H6 | 119.5° | 119.7° |
| C7 | C6 | H6 | 119.4° | 119.7° |
| C6 | C7 | C8 | 119.6° | 119.8° |
| C6 | C7 | H7 | 120.2° | 120.1° |
| C8 | C7 | H7 | 120.2° | 120.1° |
| C7 | C8 | C9 | 119.8° | 119.8° |
| C7 | C8 | H8 | 120.1° | 120.1° |
| C9 | C8 | H8 | 120.1° | 120.1° |
| C8 | C9 | H9 | 119.5° | 119.7° |
| C8 | C9 | C10 | 120.9° | 120.5° |
| H9 | C9 | C10 | 119.5° | 119.7° |
| C9 | C10 | C1 | 117.8° | 117.8° |
| C10 | C1 | N11 | 110.2° | 109.3° |
| C10 | C1 | H1 | 108.5° | 109.3° |
| C10 | C1 | C2 | 111.0° | 110.6° |
| N11 | C1 | H1 | 108.4° | 109.3° |
| C1 | N11 | C12 | 120.6° | 111.0° |
| N11 | C1 | C2 | 111.1° | 109.2° |
| C1 | N11 | H16 | 105.9° | 111.0° |
| H1 | C1 | C2 | 107.6° | 109.2° |
| N11 | C12 | H12 | 109.5° | 109.5° |
| N11 | C12 | H12A | 109.5° | 109.4° |
| C12 | N11 | H16 | 105.9° | 111.0° |
| N11 | C12 | H171 | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.4° | 109.4° |
| H12 | C12 | H171 | 109.5° | 109.5° |
| H12A | C12 | H171 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.1° | 109.7° |
| C1 | C2 | H2A | 108.9° | 109.7° |
| C1 | C2 | C3 | 110.5° | 108.4° |
| H2 | C2 | H2A | 110.3° | 109.7° |
| H2 | C2 | C3 | 109.1° | 109.7° |
| H2A | C2 | C3 | 108.9° | 109.7° |
| C2 | C3 | H3 | 109.4° | 109.7° |
| C2 | C3 | H3A | 109.4° | 109.7° |
| H3 | C3 | H3A | 109.6° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL19 | C16 | C17 | C15 | 179.9° | 179.6° |
| CL19 | C16 | C15 | C14 | 179.8° | 180.0° |
| CL19 | C16 | C15 | CL20 | 0.1° | 0.1° |
| CL19 | C16 | C17 | C18 | 179.9° | 180.0° |
| CL19 | C16 | C17 | H17 | 0.1° | 0.1° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C17 | C16 | C15 | CL20 | 179.8° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| C16 | C17 | C18 | C13 | 0.3° | 0.1° |
| C16 | C15 | C14 | CL20 | 179.7° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.4° |
| C15 | C16 | C17 | H17 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H14 | 179.9° | 179.9° |
| C15 | C14 | C13 | C18 | 0.4° | 0.3° |
| C15 | C14 | C13 | C4 | 179.7° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| CL20 | C15 | C14 | C13 | 179.6° | 180.0° |
| CL20 | C15 | C14 | H14 | 0.4° | 0.1° |
| C17 | C18 | H18 | C13 | 180.0° | 179.9° |
| C17 | C18 | C13 | C4 | 179.8° | 179.9° |
| C17 | C18 | C13 | C14 | 0.5° | 0.3° |
| H17 | C17 | C18 | H18 | 0.3° | 0.1° |
| H17 | C17 | C18 | C13 | 179.7° | 180.0° |
| H18 | C18 | C13 | C4 | 0.2° | 0.0° |
| H18 | C18 | C13 | C14 | 179.6° | 179.7° |
| C18 | C13 | C4 | C14 | 179.4° | 179.7° |
| C18 | C13 | C14 | H14 | 179.7° | 179.8° |
| C18 | C13 | C4 | C3 | 62.8° | 120.0° |
| C18 | C13 | C4 | C5 | 63.4° | 118.9° |
| C18 | C13 | C4 | H4 | 179.1° | 0.5° |
| C4 | C13 | C14 | H14 | 0.3° | 0.1° |
| C13 | C4 | C3 | C5 | 127.0° | 120.3° |
| C13 | C4 | C3 | H4 | 117.1° | 119.5° |
| C13 | C4 | C5 | H4 | 116.8° | 119.5° |
| C13 | C4 | C5 | C10 | 141.7° | 138.2° |
| C13 | C4 | C5 | C6 | 39.4° | 41.8° |
| C13 | C4 | C3 | C2 | 174.6° | 171.4° |
| C13 | C4 | C3 | H3 | 54.7° | 51.7° |
| C13 | C4 | C3 | H3A | 65.4° | 68.8° |
| C14 | C13 | C4 | C3 | 116.5° | 59.7° |
| C14 | C13 | C4 | C5 | 117.2° | 61.4° |
| C14 | C13 | C4 | H4 | 1.5° | 179.1° |
| C3 | C4 | C5 | H4 | 117.9° | 120.2° |
| C3 | C4 | C5 | C10 | 16.4° | 17.9° |
| C3 | C4 | C5 | C6 | 164.8° | 162.1° |
| C4 | C3 | C2 | C1 | 65.8° | 69.9° |
| C4 | C3 | C2 | H2 | 54.2° | 49.9° |
| C4 | C3 | C2 | H2A | 174.6° | 170.4° |
| C4 | C3 | C2 | H3 | 120.0° | 119.7° |
| C4 | C3 | C2 | H3A | 120.0° | 119.8° |
| C4 | C3 | H3 | H3A | 120.0° | 120.6° |
| C4 | C5 | C10 | C6 | 178.8° | 180.0° |
| C4 | C5 | C6 | C7 | 179.0° | 179.7° |
| C4 | C5 | C6 | H6 | 1.0° | 0.2° |
| C4 | C5 | C10 | C9 | 179.3° | 179.5° |
| C4 | C5 | C10 | C1 | 0.9° | 0.9° |
| C5 | C4 | C3 | C2 | 47.6° | 51.2° |
| C5 | C4 | C3 | H3 | 72.4° | 68.6° |
| C5 | C4 | C3 | H3A | 167.6° | 170.9° |
| H4 | C4 | C5 | C10 | 101.5° | 102.3° |
| H4 | C4 | C5 | C6 | 77.4° | 77.7° |
| H4 | C4 | C3 | C2 | 68.2° | 69.1° |
| H4 | C4 | C3 | H3 | 171.8° | 171.2° |
| H4 | C4 | C3 | H3A | 51.7° | 50.7° |
| C10 | C5 | C6 | C7 | 0.1° | 0.3° |
| C10 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C10 | C9 | C8 | 0.2° | 0.3° |
| C5 | C10 | C9 | H9 | 179.8° | 179.7° |
| C5 | C10 | C9 | C1 | 179.8° | 179.6° |
| C5 | C10 | C1 | N11 | 106.3° | 102.4° |
| C5 | C10 | C1 | H1 | 135.1° | 138.1° |
| C5 | C10 | C1 | C2 | 17.1° | 17.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C6 | C5 | C10 | C9 | 0.4° | 0.4° |
| C6 | C5 | C10 | C1 | 179.8° | 179.2° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.2° |
| C6 | C7 | C8 | H8 | 179.4° | 179.9° |
| H6 | C6 | C7 | C8 | 179.6° | 179.9° |
| H6 | C6 | C7 | H7 | 0.4° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| H7 | C7 | C8 | C9 | 179.5° | 179.9° |
| H7 | C7 | C8 | H8 | 0.6° | 0.1° |
| C8 | C9 | H9 | C10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C1 | 180.0° | 179.3° |
| H8 | C8 | C9 | H9 | 0.3° | 0.0° |
| H8 | C8 | C9 | C10 | 179.7° | 179.9° |
| H9 | C9 | C10 | C1 | 0.0° | 0.6° |
| C9 | C10 | C1 | N11 | 73.5° | 77.2° |
| C9 | C10 | C1 | H1 | 45.1° | 42.3° |
| C9 | C10 | C1 | C2 | 163.0° | 162.5° |
| C10 | C1 | N11 | H1 | 118.6° | 119.5° |
| C10 | C1 | N11 | C2 | 123.4° | 121.1° |
| C10 | C1 | H1 | C2 | 120.1° | 121.1° |
| C10 | C1 | N11 | C12 | 175.6° | 85.0° |
| C10 | C1 | C2 | H2 | 71.1° | 68.6° |
| C10 | C1 | C2 | H2A | 168.5° | 170.8° |
| C10 | C1 | C2 | C3 | 48.9° | 51.1° |
| C10 | C1 | N11 | H16 | 55.6° | 38.9° |
| N11 | C1 | H1 | C2 | 120.2° | 119.4° |
| C1 | N11 | C12 | H16 | 120.0° | 124.0° |
| C1 | N11 | C12 | H12 | 137.3° | 59.9° |
| C1 | N11 | C12 | H12A | 102.8° | 60.0° |
| N11 | C1 | C2 | H2 | 166.0° | 171.1° |
| N11 | C1 | C2 | H2A | 45.5° | 50.6° |
| N11 | C1 | C2 | C3 | 74.0° | 69.2° |
| C1 | N11 | C12 | H171 | 17.2° | 180.0° |
| H1 | C1 | N11 | C12 | 57.0° | 34.5° |
| H1 | C1 | C2 | H2 | 47.4° | 51.6° |
| H1 | C1 | C2 | H2A | 73.0° | 68.9° |
| H1 | C1 | C2 | C3 | 167.4° | 171.3° |
| H1 | C1 | N11 | H16 | 63.0° | 158.4° |
| N11 | C12 | H12 | H12A | 120.0° | 119.9° |
| N11 | C12 | H12 | H171 | 120.0° | 120.1° |
| N11 | C12 | H12A | H171 | 120.0° | 120.0° |
| C12 | N11 | C1 | C2 | 61.0° | 153.9° |
| H12 | C12 | H12A | H171 | 120.0° | 120.0° |
| H12 | C12 | N11 | H16 | 17.3° | 176.1° |
| H12A | C12 | N11 | H16 | 137.2° | 64.0° |
| C1 | C2 | H2 | H2A | 119.6° | 120.5° |
| C1 | C2 | H2 | C3 | 120.8° | 118.9° |
| C1 | C2 | H2A | C3 | 120.6° | 118.9° |
| C1 | C2 | C3 | H3 | 54.2° | 49.9° |
| C1 | C2 | C3 | H3A | 174.2° | 170.4° |
| C2 | C1 | N11 | H16 | 179.0° | 82.2° |
| H2 | C2 | H2A | C3 | 119.7° | 120.5° |
| H2 | C2 | C3 | H3 | 174.2° | 169.6° |
| H2 | C2 | C3 | H3A | 65.8° | 69.9° |
| H2A | C2 | C3 | H3 | 65.4° | 69.9° |
| H2A | C2 | C3 | H3A | 54.7° | 50.6° |
| C2 | C3 | H3 | H3A | 120.0° | 120.5° |
| H16 | N11 | C12 | H171 | 102.7° | 56.0° |
