A1BCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C11 | sing | 1.74Å | 1.81Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | N | sing | 1.47Å | 1.47Å | |
| C5 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C4 | sing | 1.43Å | 1.41Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | N | sing | 1.47Å | 1.48Å | |
| N | C2 | sing | 1.35Å | 1.34Å | |
| C2 | O | doub | 1.21Å | 1.24Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C | sing | 1.53Å | 1.55Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.48Å | 1.47Å | |
| C13 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C13 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| N4 | C15 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C14 | sing | 1.33Å | 1.37Å | Aromatic |
| C14 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C14 | N2 | sing | 1.38Å | 1.34Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C11 | C12 | 121.0° | 120.0° |
| CL | C11 | C10 | 119.5° | 119.9° |
| C12 | C11 | C10 | 119.5° | 120.1° |
| C11 | C12 | C7 | 120.7° | 120.3° |
| C11 | C12 | H12 | 119.7° | 119.8° |
| C11 | C10 | C9 | 119.9° | 119.9° |
| C11 | C10 | H11 | 120.1° | 120.1° |
| C12 | C7 | C6 | 121.9° | 120.0° |
| C12 | C7 | C8 | 118.7° | 120.1° |
| C7 | C12 | H12 | 119.7° | 119.9° |
| C6 | C7 | C8 | 119.4° | 119.9° |
| C7 | C6 | C5 | 113.1° | 109.7° |
| C7 | C6 | N | 108.9° | 109.7° |
| C7 | C6 | H | 107.8° | 109.7° |
| C7 | C8 | C9 | 119.9° | 119.9° |
| C7 | C8 | H10 | 120.0° | 120.1° |
| C5 | C6 | N | 111.2° | 108.4° |
| C6 | C5 | O1 | 111.6° | 109.2° |
| C6 | C5 | H9 | 108.9° | 109.5° |
| C6 | C5 | H8 | 108.9° | 109.5° |
| C5 | C6 | H | 107.5° | 109.6° |
| C6 | N | C3 | 116.6° | 118.0° |
| C6 | N | C2 | 124.1° | 121.0° |
| N | C6 | H | 108.2° | 109.7° |
| C5 | O1 | C4 | 112.7° | 114.2° |
| O1 | C5 | H9 | 109.0° | 109.5° |
| O1 | C5 | H8 | 108.9° | 109.6° |
| O1 | C4 | C3 | 105.9° | 109.2° |
| O1 | C4 | H7 | 110.4° | 109.5° |
| O1 | C4 | H6 | 110.4° | 109.5° |
| C4 | C3 | N | 111.7° | 108.4° |
| C4 | C3 | H5 | 108.9° | 109.6° |
| C4 | C3 | H4 | 108.9° | 109.7° |
| C3 | C4 | H7 | 110.4° | 109.5° |
| C3 | C4 | H6 | 110.4° | 109.5° |
| C3 | N | C2 | 118.9° | 121.0° |
| N | C3 | H5 | 108.9° | 109.7° |
| N | C3 | H4 | 108.9° | 109.7° |
| N | C2 | O | 119.3° | 120.0° |
| N | C2 | C1 | 124.3° | 120.0° |
| O | C2 | C1 | 116.0° | 120.0° |
| C2 | C1 | C | 107.2° | 109.5° |
| C2 | C1 | H3 | 110.0° | 109.5° |
| C2 | C1 | H16 | 110.1° | 109.5° |
| C | C1 | H3 | 110.0° | 109.5° |
| C | C1 | H16 | 110.0° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C10 | C9 | C8 | 121.5° | 119.7° |
| C10 | C9 | C13 | 117.2° | 120.1° |
| C9 | C10 | H11 | 120.1° | 120.0° |
| C8 | C9 | C13 | 121.3° | 120.2° |
| C9 | C8 | H10 | 120.1° | 120.0° |
| C9 | C13 | N4 | 121.0° | 120.0° |
| C9 | C13 | N1 | 118.7° | 120.0° |
| N4 | C13 | N1 | 120.3° | 119.9° |
| C13 | N4 | C15 | 120.9° | 120.1° |
| C13 | N1 | C14 | 118.7° | 119.8° |
| N4 | C15 | N3 | 119.7° | 120.2° |
| N4 | C15 | H15 | 120.2° | 119.9° |
| C15 | N3 | C14 | 119.0° | 120.1° |
| N3 | C15 | H15 | 120.1° | 119.9° |
| N3 | C14 | N1 | 121.5° | 119.9° |
| N3 | C14 | N2 | 119.6° | 120.0° |
| N1 | C14 | N2 | 118.9° | 120.1° |
| C14 | N2 | H14 | 109.5° | 119.9° |
| C14 | N2 | H13 | 109.5° | 120.1° |
| H5 | C3 | H4 | 109.5° | 109.7° |
| H7 | C4 | H6 | 109.5° | 109.5° |
| H9 | C5 | H8 | 109.5° | 109.5° |
| H3 | C1 | H16 | 109.5° | 109.4° |
| H17 | C | H1 | 109.5° | 109.5° |
| H17 | C | H2 | 109.4° | 109.4° |
| H1 | C | H2 | 109.5° | 109.4° |
| H14 | N2 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C11 | C12 | C10 | 177.9° | 180.0° |
| CL | C11 | C12 | C7 | 178.1° | 180.0° |
| CL | C11 | C10 | C9 | 178.1° | 180.0° |
| CL | C11 | C12 | H12 | 1.9° | 0.0° |
| CL | C11 | C10 | H11 | 1.9° | 0.0° |
| C11 | C12 | C7 | H12 | 180.0° | 180.0° |
| C11 | C12 | C7 | C6 | 177.7° | 180.0° |
| C11 | C12 | C7 | C8 | 0.3° | 0.3° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C12 | C11 | C10 | H11 | 179.8° | 180.0° |
| C10 | C11 | C12 | C7 | 0.2° | 0.0° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.2° |
| C11 | C10 | C9 | C13 | 179.3° | 180.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C12 | C7 | C6 | C8 | 177.4° | 179.7° |
| C12 | C7 | C6 | C5 | 122.3° | 53.1° |
| C12 | C7 | C6 | N | 1.8° | 65.8° |
| C12 | C7 | C8 | C9 | 0.8° | 0.5° |
| C12 | C7 | C6 | H | 119.0° | 173.6° |
| C12 | C7 | C8 | H10 | 179.2° | 179.7° |
| C7 | C6 | C5 | N | 122.9° | 119.7° |
| C7 | C6 | C5 | H | 118.8° | 120.5° |
| C7 | C6 | N | H | 116.9° | 120.6° |
| C7 | C6 | C5 | O1 | 79.4° | 172.0° |
| C7 | C6 | N | C3 | 88.0° | 170.2° |
| C7 | C6 | N | C2 | 84.6° | 9.7° |
| C6 | C7 | C8 | C9 | 178.3° | 179.8° |
| C7 | C6 | C5 | H9 | 41.0° | 52.1° |
| C7 | C6 | C5 | H8 | 160.3° | 68.0° |
| C6 | C7 | C12 | H12 | 2.3° | 0.1° |
| C6 | C7 | C8 | H10 | 1.7° | 0.0° |
| C8 | C7 | C6 | C5 | 60.3° | 127.2° |
| C8 | C7 | C6 | N | 175.5° | 113.8° |
| C7 | C8 | C9 | C10 | 0.9° | 0.5° |
| C7 | C8 | C9 | H10 | 180.0° | 179.7° |
| C7 | C8 | C9 | C13 | 178.8° | 179.7° |
| C8 | C7 | C6 | H | 58.4° | 6.8° |
| C8 | C7 | C12 | H12 | 179.7° | 179.7° |
| C5 | C6 | N | H | 117.8° | 119.7° |
| C6 | C5 | O1 | H9 | 120.3° | 119.9° |
| C6 | C5 | O1 | H8 | 120.3° | 120.0° |
| C6 | C5 | O1 | C4 | 62.6° | 62.5° |
| C5 | C6 | N | C3 | 37.2° | 50.5° |
| C5 | C6 | N | C2 | 150.2° | 129.4° |
| C6 | C5 | H9 | H8 | 119.0° | 120.1° |
| N | C6 | C5 | O1 | 43.5° | 52.3° |
| C6 | N | C3 | C4 | 45.6° | 50.5° |
| C6 | N | C3 | C2 | 173.0° | 179.9° |
| C6 | N | C2 | O | 174.9° | 6.0° |
| C6 | N | C2 | C1 | 1.7° | 173.8° |
| C6 | N | C3 | H5 | 74.8° | 170.2° |
| C6 | N | C3 | H4 | 165.9° | 69.2° |
| N | C6 | C5 | H9 | 163.9° | 67.6° |
| N | C6 | C5 | H8 | 76.8° | 172.3° |
| C5 | O1 | C4 | C3 | 68.3° | 62.5° |
| C5 | O1 | C4 | H7 | 172.3° | 177.5° |
| C5 | O1 | C4 | H6 | 51.2° | 57.4° |
| O1 | C5 | H9 | H8 | 119.0° | 120.2° |
| O1 | C5 | C6 | H | 161.8° | 67.4° |
| O1 | C4 | C3 | H7 | 119.4° | 120.0° |
| O1 | C4 | C3 | H6 | 119.4° | 119.9° |
| O1 | C4 | C3 | N | 57.7° | 52.3° |
| O1 | C4 | C3 | H5 | 62.6° | 172.0° |
| O1 | C4 | C3 | H4 | 178.1° | 67.5° |
| O1 | C4 | H7 | H6 | 121.7° | 120.1° |
| C4 | O1 | C5 | H9 | 177.1° | 57.3° |
| C4 | O1 | C5 | H8 | 57.8° | 177.5° |
| C4 | C3 | N | H5 | 120.3° | 119.7° |
| C4 | C3 | N | H4 | 120.3° | 119.7° |
| C4 | C3 | N | C2 | 141.5° | 129.4° |
| C4 | C3 | H5 | H4 | 118.9° | 120.5° |
| C3 | C4 | H7 | H6 | 121.7° | 120.1° |
| C3 | N | C2 | O | 2.5° | 174.1° |
| C3 | N | C2 | C1 | 170.7° | 6.1° |
| N | C3 | H5 | H4 | 119.0° | 120.6° |
| N | C3 | C4 | H7 | 177.1° | 172.3° |
| N | C3 | C4 | H6 | 61.7° | 67.7° |
| C3 | N | C6 | H | 155.1° | 69.2° |
| N | C2 | O | C1 | 173.7° | 179.8° |
| N | C2 | C1 | C | 152.2° | 179.7° |
| C2 | N | C3 | H5 | 98.2° | 9.7° |
| C2 | N | C3 | H4 | 21.1° | 110.8° |
| C2 | N | C6 | H | 32.4° | 110.9° |
| N | C2 | C1 | H3 | 88.2° | 59.7° |
| N | C2 | C1 | H16 | 32.5° | 60.2° |
| O | C2 | C1 | C | 21.2° | 0.0° |
| O | C2 | C1 | H3 | 98.4° | 120.0° |
| O | C2 | C1 | H16 | 140.9° | 120.0° |
| C2 | C1 | C | H3 | 119.6° | 120.0° |
| C2 | C1 | C | H16 | 119.7° | 120.0° |
| C2 | C1 | H3 | H16 | 121.1° | 120.0° |
| C2 | C1 | C | H17 | 180.0° | 60.1° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 180.0° |
| C | C1 | H3 | H16 | 121.1° | 120.0° |
| C1 | C | H17 | H1 | 120.0° | 120.1° |
| C1 | C | H17 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C10 | C9 | C8 | C13 | 179.7° | 179.8° |
| C10 | C9 | C13 | N4 | 179.7° | 180.0° |
| C10 | C9 | C13 | N1 | 2.0° | 0.2° |
| C10 | C9 | C8 | H10 | 179.1° | 179.7° |
| C8 | C9 | C13 | N4 | 0.0° | 0.3° |
| C8 | C9 | C13 | N1 | 178.3° | 180.0° |
| C8 | C9 | C10 | H11 | 179.7° | 179.8° |
| C9 | C13 | N4 | N1 | 178.3° | 179.7° |
| C9 | C13 | N4 | C15 | 179.7° | 179.8° |
| C9 | C13 | N1 | C14 | 179.1° | 179.8° |
| C13 | C9 | C10 | H11 | 0.7° | 0.0° |
| C13 | C9 | C8 | H10 | 1.2° | 0.0° |
| C13 | N4 | C15 | N3 | 1.1° | 0.1° |
| N4 | C13 | N1 | C14 | 0.8° | 0.0° |
| C13 | N4 | C15 | H15 | 178.9° | 180.0° |
| N1 | C13 | N4 | C15 | 1.4° | 0.0° |
| C13 | N1 | C14 | N3 | 0.0° | 0.0° |
| C13 | N1 | C14 | N2 | 178.8° | 180.0° |
| N4 | C15 | N3 | H15 | 180.0° | 180.0° |
| N4 | C15 | N3 | C14 | 0.3° | 0.1° |
| C15 | N3 | C14 | N1 | 0.3° | 0.0° |
| C15 | N3 | C14 | N2 | 179.0° | 180.0° |
| N3 | C14 | N1 | N2 | 178.7° | 180.0° |
| C14 | N3 | C15 | H15 | 179.7° | 180.0° |
| N3 | C14 | N2 | H14 | 0.0° | 180.0° |
| N3 | C14 | N2 | H13 | 120.0° | 0.0° |
| N1 | C14 | N2 | H14 | 178.8° | 0.0° |
| N1 | C14 | N2 | H13 | 58.7° | 180.0° |
| C14 | N2 | H14 | H13 | 120.0° | 180.0° |
| H5 | C3 | C4 | H7 | 56.8° | 68.0° |
| H5 | C3 | C4 | H6 | 177.9° | 52.1° |
| H4 | C3 | C4 | H7 | 62.5° | 52.5° |
| H4 | C3 | C4 | H6 | 58.6° | 172.5° |
| H9 | C5 | C6 | H | 77.9° | 172.6° |
| H8 | C5 | C6 | H | 41.5° | 52.5° |
| H3 | C1 | C | H17 | 60.3° | 179.9° |
| H3 | C1 | C | H1 | 179.6° | 60.0° |
| H3 | C1 | C | H2 | 59.6° | 60.0° |
| H16 | C1 | C | H17 | 60.4° | 60.0° |
| H16 | C1 | C | H1 | 59.6° | 180.0° |
| H16 | C1 | C | H2 | 179.7° | 60.0° |
| H17 | C | H1 | H2 | 120.0° | 119.9° |
