A1CIU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C18 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.32Å | 1.32Å | Aromatic |
| N08 | C09 | sing | 1.39Å | 1.45Å | |
| N08 | C07 | sing | 1.39Å | 1.45Å | |
| C09 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C07 | doub | 1.41Å | 1.42Å | Aromatic |
| C15 | C03 | sing | 1.42Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.42Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| N12 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.0° | 121.0° |
| C17 | C16 | C15 | 120.0° | 119.7° |
| C16 | C17 | H171 | 120.0° | 119.5° |
| C17 | C16 | H161 | 120.0° | 120.2° |
| C17 | C18 | C02 | 120.1° | 120.9° |
| C18 | C17 | H171 | 120.0° | 119.5° |
| C17 | C18 | H181 | 119.9° | 119.5° |
| C16 | C15 | C07 | 120.1° | 121.3° |
| C16 | C15 | C03 | 120.0° | 119.4° |
| C15 | C16 | H161 | 120.0° | 120.1° |
| C18 | C02 | C03 | 120.1° | 119.7° |
| C18 | C02 | C01 | 119.8° | 120.1° |
| C02 | C18 | H181 | 120.0° | 119.5° |
| C11 | C10 | C09 | 118.3° | 119.1° |
| C10 | C11 | N12 | 121.4° | 120.9° |
| C11 | C10 | H101 | 120.9° | 120.5° |
| C10 | C11 | H111 | 119.3° | 119.6° |
| C10 | C09 | N08 | 120.7° | 120.9° |
| C10 | C09 | C14 | 119.3° | 118.3° |
| C09 | C10 | H101 | 120.8° | 120.4° |
| C11 | N12 | C13 | 121.2° | 121.9° |
| N12 | C11 | H111 | 119.3° | 119.5° |
| C09 | N08 | C07 | 120.2° | 120.0° |
| N08 | C09 | C14 | 120.1° | 120.9° |
| C09 | N08 | H081 | 119.9° | 120.0° |
| N08 | C07 | C15 | 120.3° | 120.3° |
| N08 | C07 | C06 | 119.7° | 120.3° |
| C07 | N08 | H081 | 119.9° | 120.0° |
| C09 | C14 | C13 | 118.5° | 119.0° |
| C09 | C14 | H141 | 120.8° | 120.5° |
| C07 | C15 | C03 | 120.0° | 119.3° |
| C15 | C07 | C06 | 120.0° | 119.4° |
| C15 | C03 | C02 | 119.9° | 119.3° |
| C15 | C03 | C04 | 120.0° | 119.5° |
| C03 | C02 | C01 | 120.1° | 120.2° |
| C02 | C03 | C04 | 120.1° | 121.2° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| N12 | C13 | C14 | 121.3° | 120.8° |
| N12 | C13 | H131 | 119.3° | 119.6° |
| C07 | C06 | C05 | 120.1° | 120.8° |
| C07 | C06 | H061 | 120.0° | 119.6° |
| C03 | C04 | C05 | 120.0° | 120.0° |
| C03 | C04 | H041 | 120.0° | 120.0° |
| C14 | C13 | H131 | 119.3° | 119.5° |
| C13 | C14 | H141 | 120.8° | 120.4° |
| C06 | C05 | C04 | 120.0° | 121.0° |
| C06 | C05 | H051 | 120.0° | 119.5° |
| C05 | C06 | H061 | 119.9° | 119.6° |
| C05 | C04 | H041 | 120.0° | 120.0° |
| C04 | C05 | H051 | 120.0° | 119.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C17 | C16 | C15 | H161 | 180.0° | 179.9° |
| C16 | C17 | C18 | C02 | 0.0° | 0.2° |
| C17 | C16 | C15 | C07 | 180.0° | 180.0° |
| C17 | C16 | C15 | C03 | 0.0° | 0.3° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C17 | C18 | C02 | H181 | 180.0° | 179.8° |
| C17 | C18 | C02 | C03 | 0.0° | 0.2° |
| C17 | C18 | C02 | C01 | 180.0° | 179.8° |
| C18 | C17 | C16 | H161 | 180.0° | 179.9° |
| C16 | C15 | C07 | N08 | 0.0° | 0.3° |
| C16 | C15 | C07 | C03 | 179.9° | 179.7° |
| C16 | C15 | C03 | C02 | 0.0° | 0.3° |
| C16 | C15 | C07 | C06 | 179.9° | 179.6° |
| C16 | C15 | C03 | C04 | 180.0° | 179.7° |
| C15 | C16 | C17 | H171 | 180.0° | 180.0° |
| C18 | C02 | C03 | C15 | 0.0° | 0.0° |
| C18 | C02 | C03 | C01 | 180.0° | 180.0° |
| C18 | C02 | C03 | C04 | 180.0° | 179.9° |
| C02 | C18 | C17 | H171 | 180.0° | 179.7° |
| C18 | C02 | C01 | H011 | 90.0° | 90.0° |
| C18 | C02 | C01 | H013 | 150.0° | 30.1° |
| C18 | C02 | C01 | H012 | 30.0° | 150.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C10 | C11 | N12 | H111 | 180.0° | 179.9° |
| C11 | C10 | C09 | N08 | 180.0° | 179.9° |
| C11 | C10 | C09 | C14 | 0.1° | 0.1° |
| C10 | C11 | N12 | C13 | 0.2° | 0.0° |
| C09 | C10 | C11 | N12 | 0.2° | 0.0° |
| C10 | C09 | N08 | C14 | 179.9° | 179.9° |
| C10 | C09 | N08 | C07 | 163.3° | 41.6° |
| C10 | C09 | C14 | C13 | 0.1° | 0.1° |
| C09 | C10 | C11 | H111 | 179.8° | 179.9° |
| C10 | C09 | C14 | H141 | 179.9° | 180.0° |
| C10 | C09 | N08 | H081 | 16.7° | 138.4° |
| C11 | N12 | C13 | C14 | 0.2° | 0.0° |
| N12 | C11 | C10 | H101 | 179.8° | 179.7° |
| C11 | N12 | C13 | H131 | 179.8° | 180.0° |
| C09 | N08 | C07 | H081 | 180.0° | 180.0° |
| C09 | N08 | C07 | C15 | 76.2° | 172.4° |
| C09 | N08 | C07 | C06 | 103.9° | 7.7° |
| N08 | C09 | C14 | C13 | 180.0° | 180.0° |
| N08 | C09 | C10 | H101 | 0.0° | 0.4° |
| N08 | C09 | C14 | H141 | 0.0° | 0.1° |
| C07 | N08 | C09 | C14 | 16.7° | 138.3° |
| N08 | C07 | C15 | C06 | 179.9° | 179.9° |
| N08 | C07 | C15 | C03 | 179.9° | 180.0° |
| N08 | C07 | C06 | C05 | 180.0° | 180.0° |
| N08 | C07 | C06 | H061 | 0.0° | 0.1° |
| C09 | C14 | C13 | N12 | 0.2° | 0.1° |
| C09 | C14 | C13 | H141 | 180.0° | 179.9° |
| C14 | C09 | C10 | H101 | 179.9° | 179.7° |
| C09 | C14 | C13 | H131 | 179.8° | 180.0° |
| C14 | C09 | N08 | H081 | 163.2° | 41.7° |
| C07 | C15 | C03 | C02 | 180.0° | 180.0° |
| C07 | C15 | C03 | C04 | 0.1° | 0.0° |
| C15 | C07 | C06 | C05 | 0.1° | 0.1° |
| C15 | C07 | C06 | H061 | 179.9° | 180.0° |
| C07 | C15 | C16 | H161 | 0.0° | 0.1° |
| C15 | C07 | N08 | H081 | 103.8° | 7.6° |
| C15 | C03 | C02 | C04 | 180.0° | 180.0° |
| C15 | C03 | C02 | C01 | 180.0° | 179.9° |
| C03 | C15 | C07 | C06 | 0.0° | 0.1° |
| C15 | C03 | C04 | C05 | 0.0° | 0.0° |
| C15 | C03 | C04 | H041 | 179.9° | 179.9° |
| C03 | C15 | C16 | H161 | 179.9° | 179.8° |
| C02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 90.0° | 90.0° |
| C03 | C02 | C01 | H013 | 30.0° | 150.0° |
| C03 | C02 | C01 | H012 | 150.0° | 30.0° |
| C02 | C03 | C04 | H041 | 0.0° | 0.1° |
| C03 | C02 | C18 | H181 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.1° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C01 | C02 | C18 | H181 | 0.0° | 0.0° |
| N12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C13 | N12 | C11 | H111 | 179.7° | 179.9° |
| N12 | C13 | C14 | H141 | 179.9° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.1° | 0.1° |
| C07 | C06 | C05 | H051 | 179.9° | 179.9° |
| C06 | C07 | N08 | H081 | 76.1° | 172.3° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | H041 | 180.0° | 179.9° |
| C04 | C05 | C06 | H061 | 179.9° | 180.0° |
| H101 | C10 | C11 | H111 | 0.2° | 0.2° |
| H131 | C13 | C14 | H141 | 0.1° | 0.0° |
| H171 | C17 | C16 | H161 | 0.0° | 0.1° |
| H171 | C17 | C18 | H181 | 0.0° | 0.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 0.0° | 0.0° |
| H051 | C05 | C06 | H061 | 0.1° | 0.0° |
