A1IDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | C06 | sing | 1.48Å | 1.53Å | |
| O09 | C08 | doub | 1.22Å | 1.18Å | |
| N10 | C08 | sing | 1.35Å | 1.45Å | |
| N11 | N10 | sing | 1.40Å | 1.41Å | |
| C12 | N11 | sing | 1.35Å | 1.45Å | |
| O13 | C12 | doub | 1.21Å | 1.18Å | |
| C14 | C12 | sing | 1.48Å | 1.52Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N17 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| CL20 | C03 | sing | 1.74Å | 1.78Å | |
| C02 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | 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 | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.9° | 120.0° |
| C01 | C02 | C07 | 120.0° | 119.9° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C03 | C04 | 120.0° | 120.3° |
| C02 | C03 | CL20 | 120.0° | 119.9° |
| C03 | C02 | C07 | 120.2° | 120.1° |
| C04 | C05 | C06 | 120.0° | 119.9° |
| C05 | C04 | C03 | 120.0° | 120.1° |
| C05 | C04 | H041 | 120.0° | 119.9° |
| C04 | C05 | H051 | 120.0° | 120.1° |
| C05 | C06 | C07 | 120.1° | 119.7° |
| C05 | C06 | C08 | 119.8° | 120.2° |
| C06 | C05 | H051 | 120.0° | 120.0° |
| C07 | C06 | C08 | 120.1° | 120.1° |
| C06 | C07 | C02 | 119.8° | 119.9° |
| C06 | C07 | H071 | 120.1° | 120.1° |
| C06 | C08 | O09 | 120.6° | 120.0° |
| C06 | C08 | N10 | 118.7° | 120.0° |
| O09 | C08 | N10 | 120.7° | 120.0° |
| C08 | N10 | N11 | 122.1° | 120.0° |
| C08 | N10 | H101 | 118.9° | 120.0° |
| N10 | N11 | C12 | 119.3° | 120.0° |
| N11 | N10 | H101 | 118.9° | 120.0° |
| N10 | N11 | H111 | 120.3° | 120.0° |
| N11 | C12 | O13 | 119.9° | 120.0° |
| N11 | C12 | C14 | 120.8° | 119.9° |
| C12 | N11 | H111 | 120.3° | 120.0° |
| O13 | C12 | C14 | 119.4° | 120.1° |
| C12 | C14 | C15 | 120.7° | 120.9° |
| C12 | C14 | C19 | 119.7° | 120.9° |
| C14 | C15 | C16 | 118.0° | 119.0° |
| C15 | C14 | C19 | 119.6° | 118.2° |
| C14 | C15 | H151 | 121.0° | 120.6° |
| C15 | C16 | N17 | 121.6° | 120.9° |
| C16 | C15 | H151 | 121.0° | 120.4° |
| C15 | C16 | H161 | 119.2° | 119.6° |
| C16 | N17 | C18 | 121.3° | 122.1° |
| N17 | C16 | H161 | 119.2° | 119.5° |
| N17 | C18 | C19 | 121.3° | 120.9° |
| N17 | C18 | H181 | 119.3° | 119.5° |
| C18 | C19 | C14 | 118.3° | 119.0° |
| C19 | C18 | H181 | 119.4° | 119.6° |
| C18 | C19 | H191 | 120.8° | 120.5° |
| C04 | C03 | CL20 | 120.1° | 119.8° |
| C03 | C04 | H041 | 120.0° | 120.0° |
| C02 | C07 | H071 | 120.1° | 120.1° |
| C14 | C19 | H191 | 120.9° | 120.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C07 | 180.0° | 179.7° |
| C01 | C02 | C07 | C06 | 179.8° | 179.8° |
| C01 | C02 | C03 | C04 | 180.0° | 180.0° |
| C01 | C02 | C03 | CL20 | 0.0° | 0.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C07 | H071 | 0.2° | 0.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C07 | C06 | 0.2° | 0.6° |
| C02 | C03 | C04 | CL20 | 180.0° | 180.0° |
| C03 | C02 | C01 | H013 | 90.0° | 89.7° |
| C03 | C02 | C01 | H011 | 150.0° | 30.3° |
| C03 | C02 | C01 | H012 | 30.0° | 150.3° |
| C02 | C03 | C04 | H041 | 179.9° | 179.9° |
| C03 | C02 | C07 | H071 | 179.8° | 179.7° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.5° | 0.2° |
| C04 | C05 | C06 | C08 | 179.7° | 180.0° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | CL20 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.2° | 179.8° |
| C05 | C06 | C08 | O09 | 146.5° | 180.0° |
| C05 | C06 | C08 | N10 | 33.7° | 0.0° |
| C06 | C05 | C04 | C03 | 0.3° | 0.1° |
| C05 | C06 | C07 | C02 | 0.4° | 0.5° |
| C06 | C05 | C04 | H041 | 179.7° | 180.0° |
| C05 | C06 | C07 | H071 | 179.6° | 179.7° |
| C07 | C06 | C08 | O09 | 34.2° | 0.2° |
| C07 | C06 | C08 | N10 | 145.5° | 179.8° |
| C06 | C07 | C02 | H071 | 180.0° | 179.7° |
| C07 | C06 | C05 | H051 | 179.5° | 179.8° |
| C06 | C08 | O09 | N10 | 179.8° | 179.9° |
| C06 | C08 | N10 | N11 | 179.4° | 180.0° |
| C08 | C06 | C07 | C02 | 179.7° | 179.7° |
| C08 | C06 | C05 | H051 | 0.3° | 0.0° |
| C08 | C06 | C07 | H071 | 0.3° | 0.1° |
| C06 | C08 | N10 | H101 | 0.6° | 0.1° |
| O09 | C08 | N10 | N11 | 0.4° | 0.1° |
| O09 | C08 | N10 | H101 | 179.7° | 180.0° |
| C08 | N10 | N11 | H101 | 180.0° | 179.9° |
| C08 | N10 | N11 | C12 | 124.7° | 180.0° |
| C08 | N10 | N11 | H111 | 55.3° | 0.0° |
| N10 | N11 | C12 | H111 | 180.0° | 180.0° |
| N10 | N11 | C12 | O13 | 1.0° | 0.1° |
| N10 | N11 | C12 | C14 | 179.2° | 180.0° |
| N11 | C12 | O13 | C14 | 179.8° | 179.9° |
| N11 | C12 | C14 | C15 | 112.9° | 0.2° |
| N11 | C12 | C14 | C19 | 67.5° | 180.0° |
| C12 | N11 | N10 | H101 | 55.4° | 0.1° |
| O13 | C12 | C14 | C15 | 66.9° | 179.7° |
| O13 | C12 | C14 | C19 | 112.7° | 0.0° |
| O13 | C12 | N11 | H111 | 179.0° | 179.9° |
| C12 | C14 | C15 | C19 | 179.5° | 179.7° |
| C12 | C14 | C15 | C16 | 179.7° | 180.0° |
| C12 | C14 | C19 | C18 | 179.8° | 180.0° |
| C12 | C14 | C15 | H151 | 0.3° | 0.1° |
| C12 | C14 | C19 | H191 | 0.2° | 0.0° |
| C14 | C12 | N11 | H111 | 0.8° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | N17 | 0.1° | 0.1° |
| C15 | C14 | C19 | C18 | 0.2° | 0.3° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| C15 | C14 | C19 | H191 | 179.8° | 179.7° |
| C15 | C16 | N17 | H161 | 180.0° | 179.9° |
| C15 | C16 | N17 | C18 | 0.2° | 0.4° |
| C16 | C15 | C14 | C19 | 0.1° | 0.3° |
| C16 | N17 | C18 | C19 | 0.2° | 0.3° |
| N17 | C16 | C15 | H151 | 179.9° | 180.0° |
| C16 | N17 | C18 | H181 | 179.8° | 179.9° |
| N17 | C18 | C19 | H181 | 180.0° | 179.8° |
| N17 | C18 | C19 | C14 | 0.1° | 0.0° |
| C18 | N17 | C16 | H161 | 179.8° | 179.7° |
| N17 | C18 | C19 | H191 | 179.9° | 180.0° |
| C18 | C19 | C14 | H191 | 180.0° | 180.0° |
| C04 | C03 | C02 | C07 | 0.0° | 0.3° |
| C03 | C04 | C05 | H051 | 179.7° | 180.0° |
| CL20 | C03 | C02 | C07 | 180.0° | 179.7° |
| CL20 | C03 | C04 | H041 | 0.0° | 0.1° |
| C07 | C02 | C01 | H013 | 90.0° | 90.0° |
| C07 | C02 | C01 | H011 | 30.0° | 150.0° |
| C07 | C02 | C01 | H012 | 150.0° | 30.1° |
| C19 | C14 | C15 | H151 | 179.9° | 179.7° |
| C14 | C19 | C18 | H181 | 179.9° | 179.7° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 0.3° | 0.1° |
| H151 | C15 | C16 | H161 | 0.1° | 0.1° |
| H181 | C18 | C19 | H191 | 0.1° | 0.3° |
| H101 | N10 | N11 | H111 | 124.6° | 179.9° |
