A1CI4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C03 | C02 | sing | 1.40Å | 1.49Å | |
| C04 | C03 | doub | 1.38Å | 1.53Å | |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.82Å | |
| C12 | S11 | sing | 1.81Å | 1.82Å | |
| C05 | C04 | sing | 1.47Å | 1.53Å | |
| N13 | C04 | sing | 1.36Å | 1.49Å | |
| C14 | N13 | sing | 1.37Å | 1.49Å | |
| O16 | C15 | sing | 1.35Å | 1.26Å | |
| O17 | C15 | doub | 1.22Å | 1.26Å | |
| C15 | C14 | sing | 1.47Å | 1.53Å | |
| C18 | C14 | doub | 1.37Å | 1.53Å | |
| O19 | C18 | sing | 1.36Å | 1.40Å | |
| C02 | C18 | sing | 1.47Å | 1.49Å | |
| C05 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å | |
| O19 | H191 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 119.9° | 120.8° |
| O01 | C02 | C18 | 120.1° | 120.8° |
| C02 | C03 | C04 | 120.1° | 119.4° |
| C03 | C02 | C18 | 120.1° | 118.4° |
| C02 | C03 | H031 | 120.0° | 120.3° |
| C03 | C04 | C05 | 119.7° | 119.4° |
| C03 | C04 | N13 | 120.0° | 121.2° |
| C04 | C03 | H031 | 120.0° | 120.3° |
| C05 | C06 | C07 | 119.9° | 120.0° |
| C06 | C05 | C04 | 120.0° | 120.2° |
| C06 | C05 | C10 | 120.0° | 119.6° |
| C05 | C06 | H061 | 120.0° | 120.0° |
| C06 | C07 | C08 | 120.2° | 120.3° |
| C07 | C06 | H061 | 120.1° | 120.0° |
| C06 | C07 | H071 | 119.9° | 119.9° |
| C07 | C08 | C09 | 120.0° | 120.4° |
| C08 | C07 | H071 | 119.9° | 119.8° |
| C07 | C08 | H081 | 120.0° | 119.8° |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C09 | C08 | H081 | 120.0° | 119.7° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | S11 | 119.1° | 120.1° |
| C09 | C10 | C05 | 119.9° | 119.7° |
| C10 | C09 | H091 | 120.0° | 119.9° |
| C10 | S11 | C12 | 109.6° | 103.0° |
| S11 | C10 | C05 | 121.0° | 120.2° |
| S11 | C12 | H123 | 109.5° | 109.5° |
| S11 | C12 | H122 | 109.5° | 109.5° |
| S11 | C12 | H121 | 109.4° | 109.5° |
| C05 | C04 | N13 | 120.3° | 119.4° |
| C04 | C05 | C10 | 120.0° | 120.2° |
| C04 | N13 | C14 | 119.7° | 121.8° |
| C04 | N13 | H131 | 120.2° | 119.1° |
| N13 | C14 | C15 | 119.3° | 119.8° |
| N13 | C14 | C18 | 120.2° | 120.4° |
| C14 | N13 | H131 | 120.1° | 119.1° |
| O16 | C15 | O17 | 120.1° | 120.0° |
| O16 | C15 | C14 | 120.5° | 120.0° |
| C15 | O16 | H1 | 109.5° | 117.0° |
| O17 | C15 | C14 | 119.5° | 120.0° |
| C15 | C14 | C18 | 120.4° | 119.8° |
| C14 | C18 | O19 | 120.6° | 120.6° |
| C14 | C18 | C02 | 119.9° | 118.8° |
| O19 | C18 | C02 | 119.6° | 120.6° |
| C18 | O19 | H191 | 109.5° | 114.0° |
| H123 | C12 | H122 | 109.5° | 109.4° |
| H123 | C12 | H121 | 109.4° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C18 | 179.8° | 179.8° |
| O01 | C02 | C03 | C04 | 179.9° | 180.0° |
| O01 | C02 | C18 | C14 | 179.9° | 180.0° |
| O01 | C02 | C18 | O19 | 0.2° | 0.1° |
| O01 | C02 | C03 | H031 | 0.1° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 179.5° | 180.0° |
| C02 | C03 | C04 | N13 | 0.2° | 0.0° |
| C03 | C02 | C18 | C14 | 0.3° | 0.2° |
| C03 | C02 | C18 | O19 | 180.0° | 179.7° |
| C03 | C04 | C05 | C06 | 114.5° | 56.8° |
| C03 | C04 | C05 | N13 | 179.7° | 180.0° |
| C03 | C04 | N13 | C14 | 0.0° | 0.3° |
| C04 | C03 | C02 | C18 | 0.3° | 0.2° |
| C03 | C04 | C05 | C10 | 65.5° | 123.2° |
| C03 | C04 | N13 | H131 | 180.0° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C06 | C05 | C10 | C09 | 0.0° | 0.0° |
| C06 | C05 | C10 | S11 | 179.9° | 179.7° |
| C06 | C05 | C04 | C10 | 179.9° | 180.0° |
| C06 | C05 | C04 | N13 | 65.9° | 123.2° |
| C05 | C06 | C07 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.0° | 0.0° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C07 | C06 | C05 | C10 | 0.0° | 0.0° |
| C06 | C07 | C08 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.0° |
| C08 | C07 | C06 | H061 | 179.9° | 180.0° |
| C07 | C08 | C09 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | S11 | 179.9° | 179.7° |
| C08 | C09 | C10 | C05 | 0.1° | 0.0° |
| C09 | C08 | C07 | H071 | 180.0° | 180.0° |
| C09 | C10 | S11 | C05 | 179.9° | 179.8° |
| C09 | C10 | S11 | C12 | 122.6° | 0.0° |
| C09 | C10 | C05 | C04 | 179.9° | 180.0° |
| C10 | C09 | C08 | H081 | 180.0° | 180.0° |
| S11 | C10 | C05 | C04 | 0.2° | 0.2° |
| S11 | C10 | C09 | H091 | 0.1° | 0.2° |
| C10 | S11 | C12 | H123 | 180.0° | 60.0° |
| C10 | S11 | C12 | H122 | 60.0° | 60.0° |
| C10 | S11 | C12 | H121 | 60.0° | 180.0° |
| C12 | S11 | C10 | C05 | 57.3° | 179.8° |
| S11 | C12 | H123 | H122 | 120.0° | 120.0° |
| S11 | C12 | H123 | H121 | 120.0° | 120.0° |
| S11 | C12 | H122 | H121 | 120.0° | 120.0° |
| C05 | C04 | N13 | C14 | 179.7° | 179.7° |
| C05 | C04 | C03 | H031 | 0.5° | 0.1° |
| C04 | C05 | C06 | H061 | 0.0° | 0.0° |
| C05 | C04 | N13 | H131 | 0.3° | 0.0° |
| C04 | N13 | C14 | H131 | 180.0° | 179.7° |
| C04 | N13 | C14 | C15 | 179.8° | 180.0° |
| C04 | N13 | C14 | C18 | 0.1° | 0.3° |
| N13 | C04 | C05 | C10 | 114.2° | 56.8° |
| N13 | C04 | C03 | H031 | 179.8° | 180.0° |
| N13 | C14 | C15 | O16 | 165.2° | 180.0° |
| N13 | C14 | C15 | O17 | 15.0° | 0.0° |
| N13 | C14 | C15 | C18 | 179.9° | 179.8° |
| N13 | C14 | C18 | O19 | 179.8° | 179.9° |
| N13 | C14 | C18 | C02 | 0.1° | 0.1° |
| O16 | C15 | O17 | C14 | 179.9° | 180.0° |
| O16 | C15 | C14 | C18 | 15.0° | 0.2° |
| O17 | C15 | C14 | C18 | 164.9° | 179.8° |
| O17 | C15 | O16 | H1 | 0.0° | 0.0° |
| C15 | C14 | C18 | O19 | 0.3° | 0.3° |
| C15 | C14 | C18 | C02 | 179.9° | 179.8° |
| C15 | C14 | N13 | H131 | 0.2° | 0.2° |
| C14 | C15 | O16 | H1 | 179.8° | 180.0° |
| C14 | C18 | O19 | C02 | 179.8° | 179.9° |
| C18 | C14 | N13 | H131 | 180.0° | 180.0° |
| C14 | C18 | O19 | H191 | 179.8° | 180.0° |
| C18 | C02 | C03 | H031 | 179.7° | 179.8° |
| C02 | C18 | O19 | H191 | 0.0° | 0.1° |
| C10 | C05 | C06 | H061 | 180.0° | 180.0° |
| C05 | C10 | C09 | H091 | 179.9° | 180.0° |
| H061 | C06 | C07 | H071 | 0.0° | 0.0° |
| H071 | C07 | C08 | H081 | 0.0° | 0.1° |
| H081 | C08 | C09 | H091 | 0.0° | 0.1° |
| H123 | C12 | H122 | H121 | 120.0° | 120.0° |
