A1D5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | N | doub | 1.30Å | 1.33Å | |
| N | C5 | sing | 1.36Å | 1.39Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| O | C8 | sing | 1.35Å | 1.30Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| C7 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| N1 | C12 | sing | 1.35Å | 1.37Å | |
| C4 | N1 | sing | 1.36Å | 1.37Å | |
| C12 | O2 | doub | 1.22Å | 1.23Å | |
| C13 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C1 | 118.9° | 120.0° |
| CL | C | C15 | 119.1° | 120.0° |
| C | C1 | C2 | 119.5° | 119.9° |
| C1 | C | C15 | 122.0° | 120.0° |
| C | C1 | H | 120.2° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | C13 | 118.9° | 120.0° |
| C2 | C1 | H | 120.3° | 120.0° |
| C2 | C3 | C4 | 110.7° | 109.5° |
| C3 | C2 | C13 | 120.9° | 119.9° |
| C2 | C3 | H1 | 109.1° | 109.4° |
| C2 | C3 | H2 | 109.2° | 109.5° |
| C3 | C4 | N | 119.6° | 118.3° |
| C3 | C4 | N1 | 116.9° | 118.3° |
| C4 | C3 | H1 | 109.2° | 109.5° |
| C4 | C3 | H2 | 109.2° | 109.5° |
| C4 | N | C5 | 117.2° | 121.6° |
| N | C4 | N1 | 123.5° | 123.4° |
| N | C5 | C6 | 118.0° | 121.6° |
| N | C5 | C11 | 122.2° | 119.0° |
| C5 | C6 | C7 | 119.7° | 119.5° |
| C6 | C5 | C11 | 119.8° | 119.4° |
| C5 | C6 | H3 | 120.2° | 120.3° |
| C6 | C7 | C8 | 120.0° | 119.8° |
| C6 | C7 | C9 | 119.9° | 120.5° |
| C7 | C6 | H3 | 120.2° | 120.3° |
| C7 | C8 | O | 115.0° | 120.0° |
| C7 | C8 | O1 | 121.7° | 120.0° |
| C8 | C7 | C9 | 120.2° | 119.7° |
| O | C8 | O1 | 123.3° | 120.0° |
| C8 | O | H4 | 109.5° | 117.0° |
| C7 | C9 | C10 | 120.8° | 120.6° |
| C7 | C9 | H5 | 119.6° | 119.7° |
| C9 | C10 | C11 | 119.7° | 119.8° |
| C9 | C10 | H6 | 120.2° | 120.0° |
| C10 | C9 | H5 | 119.6° | 119.7° |
| C5 | C11 | C10 | 120.2° | 120.3° |
| C5 | C11 | C12 | 119.0° | 117.9° |
| C10 | C11 | C12 | 120.9° | 121.8° |
| C11 | C10 | H6 | 120.2° | 120.1° |
| C11 | C12 | N1 | 114.9° | 117.4° |
| C11 | C12 | O2 | 124.0° | 121.3° |
| C12 | N1 | C4 | 123.2° | 120.6° |
| N1 | C12 | O2 | 121.2° | 121.3° |
| C12 | N1 | H7 | 118.4° | 119.7° |
| C4 | N1 | H7 | 118.4° | 119.7° |
| C2 | C13 | C14 | 120.8° | 120.0° |
| C2 | C13 | H8 | 119.6° | 120.0° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C14 | C13 | H8 | 119.6° | 120.0° |
| C13 | C14 | H9 | 119.8° | 120.0° |
| C14 | C15 | C | 118.5° | 120.0° |
| C15 | C14 | H9 | 119.8° | 120.0° |
| C14 | C15 | H10 | 120.8° | 120.0° |
| C | C15 | H10 | 120.8° | 120.0° |
| H1 | C3 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C1 | C15 | 179.4° | 179.8° |
| CL | C | C1 | C2 | 179.2° | 179.7° |
| CL | C | C15 | C14 | 179.1° | 179.7° |
| CL | C | C1 | H | 0.8° | 0.3° |
| CL | C | C15 | H10 | 0.9° | 0.2° |
| C | C1 | C2 | H | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 179.8° | 180.0° |
| C | C1 | C2 | C13 | 0.0° | 0.0° |
| C1 | C | C15 | C14 | 0.4° | 0.0° |
| C1 | C | C15 | H10 | 179.7° | 180.0° |
| C1 | C2 | C3 | C13 | 179.7° | 179.9° |
| C1 | C2 | C3 | C4 | 80.2° | 90.0° |
| C1 | C2 | C13 | C14 | 0.1° | 0.0° |
| C2 | C1 | C | C15 | 0.2° | 0.1° |
| C1 | C2 | C3 | H1 | 40.0° | 30.0° |
| C1 | C2 | C3 | H2 | 159.6° | 149.9° |
| C1 | C2 | C13 | H8 | 179.9° | 180.0° |
| C2 | C3 | C4 | H1 | 120.2° | 119.9° |
| C2 | C3 | C4 | H2 | 120.2° | 120.1° |
| C2 | C3 | C4 | N | 85.9° | 0.0° |
| C2 | C3 | C4 | N1 | 94.7° | 179.8° |
| C3 | C2 | C13 | C14 | 179.9° | 180.0° |
| C2 | C3 | H1 | H2 | 119.4° | 120.0° |
| C3 | C2 | C1 | H | 0.2° | 0.0° |
| C3 | C2 | C13 | H8 | 0.1° | 0.0° |
| C3 | C4 | N | N1 | 179.5° | 179.8° |
| C3 | C4 | N | C5 | 179.1° | 180.0° |
| C3 | C4 | N1 | C12 | 179.1° | 180.0° |
| C4 | C3 | C2 | C13 | 100.1° | 90.0° |
| C4 | C3 | H1 | H2 | 119.5° | 120.1° |
| C3 | C4 | N1 | H7 | 0.9° | 0.0° |
| C4 | N | C5 | C6 | 179.7° | 180.0° |
| C4 | N | C5 | C11 | 0.0° | 0.0° |
| N | C4 | N1 | C12 | 0.4° | 0.3° |
| N | C4 | C3 | H1 | 154.0° | 120.0° |
| N | C4 | C3 | H2 | 34.3° | 120.0° |
| N | C4 | N1 | H7 | 179.6° | 179.7° |
| N | C5 | C6 | C11 | 179.7° | 180.0° |
| N | C5 | C6 | C7 | 179.6° | 180.0° |
| N | C5 | C11 | C10 | 179.9° | 180.0° |
| N | C5 | C11 | C12 | 0.4° | 0.3° |
| C5 | N | C4 | N1 | 0.4° | 0.2° |
| N | C5 | C6 | H3 | 0.4° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 178.4° | 180.0° |
| C5 | C6 | C7 | C9 | 0.6° | 0.0° |
| C6 | C5 | C11 | C10 | 0.4° | 0.0° |
| C6 | C5 | C11 | C12 | 179.3° | 179.7° |
| C6 | C7 | C8 | C9 | 178.9° | 180.0° |
| C6 | C7 | C8 | O | 22.6° | 180.0° |
| C6 | C7 | C8 | O1 | 158.1° | 0.0° |
| C6 | C7 | C9 | C10 | 0.6° | 0.1° |
| C7 | C6 | C5 | C11 | 0.1° | 0.0° |
| C6 | C7 | C9 | H5 | 179.4° | 180.0° |
| C7 | C8 | O | O1 | 179.3° | 180.0° |
| C8 | C7 | C9 | C10 | 178.4° | 180.0° |
| C8 | C7 | C6 | H3 | 1.7° | 0.1° |
| C7 | C8 | O | H4 | 179.3° | 180.0° |
| C8 | C7 | C9 | H5 | 1.6° | 0.1° |
| O | C8 | C7 | C9 | 156.3° | 0.0° |
| O1 | C8 | C7 | C9 | 23.0° | 179.9° |
| O1 | C8 | O | H4 | 0.0° | 0.1° |
| C7 | C9 | C10 | H5 | 180.0° | 179.9° |
| C7 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C7 | C6 | H3 | 179.4° | 180.0° |
| C7 | C9 | C10 | H6 | 179.9° | 180.0° |
| C9 | C10 | C11 | C5 | 0.4° | 0.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.3° | 179.7° |
| C5 | C11 | C10 | C12 | 179.7° | 179.7° |
| C5 | C11 | C12 | N1 | 0.4° | 0.2° |
| C5 | C11 | C12 | O2 | 179.0° | 180.0° |
| C11 | C5 | C6 | H3 | 179.9° | 179.9° |
| C5 | C11 | C10 | H6 | 179.6° | 179.9° |
| C10 | C11 | C12 | N1 | 179.9° | 180.0° |
| C10 | C11 | C12 | O2 | 0.7° | 0.3° |
| C11 | C10 | C9 | H5 | 179.9° | 180.0° |
| C11 | C12 | N1 | O2 | 179.4° | 179.8° |
| C11 | C12 | N1 | C4 | 0.0° | 0.0° |
| C12 | C11 | C10 | H6 | 0.7° | 0.2° |
| C11 | C12 | N1 | H7 | 180.0° | 180.0° |
| C12 | N1 | C4 | H7 | 180.0° | 180.0° |
| C4 | N1 | C12 | O2 | 179.4° | 179.8° |
| N1 | C4 | C3 | H1 | 25.5° | 60.3° |
| N1 | C4 | C3 | H2 | 145.2° | 59.7° |
| O2 | C12 | N1 | H7 | 0.6° | 0.3° |
| C2 | C13 | C14 | H8 | 180.0° | 180.0° |
| C2 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C2 | C3 | H1 | 139.7° | 150.0° |
| C13 | C2 | C3 | H2 | 20.1° | 30.0° |
| C13 | C2 | C1 | H | 180.0° | 180.0° |
| C2 | C13 | C14 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C | 0.3° | 0.0° |
| C13 | C14 | C15 | H10 | 179.8° | 180.0° |
| C14 | C15 | C | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C | C1 | H | 179.8° | 180.0° |
| C | C15 | C14 | H9 | 179.8° | 180.0° |
| H6 | C10 | C9 | H5 | 0.1° | 0.1° |
| H8 | C13 | C14 | H9 | 0.0° | 0.0° |
| H9 | C14 | C15 | H10 | 0.2° | 0.0° |
