A1IHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | C11 | sing | 1.40Å | 1.49Å | |
| C11 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| N15 | C03 | sing | 1.40Å | 1.48Å | |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.56Å | |
| C06 | C07 | sing | 1.51Å | 1.57Å | |
| C06 | C01 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.42Å | Aromatic |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C11 | C10 | 121.6° | 120.0° |
| N14 | C11 | C12 | 120.7° | 120.1° |
| C11 | N14 | H141 | 109.5° | 120.1° |
| C11 | N14 | H142 | 109.5° | 120.0° |
| C10 | C11 | C12 | 117.7° | 119.9° |
| C11 | C10 | C09 | 119.9° | 119.9° |
| C11 | C10 | H101 | 120.0° | 120.1° |
| C11 | C12 | C13 | 122.0° | 119.9° |
| C11 | C12 | H121 | 119.0° | 120.1° |
| C10 | C09 | C08 | 122.3° | 120.1° |
| C10 | C09 | H091 | 118.9° | 120.0° |
| C09 | C10 | H101 | 120.1° | 120.0° |
| C12 | C13 | C08 | 120.8° | 120.1° |
| C13 | C12 | H121 | 119.0° | 120.0° |
| C12 | C13 | H131 | 119.6° | 120.0° |
| C09 | C08 | C13 | 117.3° | 120.1° |
| C09 | C08 | C07 | 122.9° | 119.9° |
| C08 | C09 | H091 | 118.9° | 120.0° |
| N15 | C03 | C04 | 118.0° | 120.1° |
| N15 | C03 | C02 | 126.3° | 120.0° |
| C03 | N15 | H152 | 109.5° | 120.0° |
| C03 | N15 | H151 | 109.5° | 120.0° |
| C05 | C04 | C03 | 122.9° | 119.9° |
| C04 | C05 | C06 | 123.0° | 120.1° |
| C05 | C04 | H041 | 118.5° | 120.1° |
| C04 | C05 | H051 | 118.5° | 119.9° |
| C04 | C03 | C02 | 115.8° | 119.9° |
| C03 | C04 | H041 | 118.6° | 120.1° |
| C05 | C06 | C07 | 117.7° | 119.9° |
| C05 | C06 | C01 | 115.2° | 120.1° |
| C06 | C05 | H051 | 118.5° | 120.0° |
| C03 | C02 | C01 | 121.2° | 119.9° |
| C03 | C02 | H021 | 119.4° | 120.1° |
| C13 | C08 | C07 | 119.8° | 120.0° |
| C08 | C13 | H131 | 119.6° | 120.0° |
| C08 | C07 | C06 | 113.9° | 109.5° |
| C08 | C07 | H072 | 108.4° | 109.5° |
| C08 | C07 | H071 | 108.3° | 109.4° |
| C07 | C06 | C01 | 127.1° | 120.0° |
| C06 | C07 | H072 | 108.3° | 109.5° |
| C06 | C07 | H071 | 108.4° | 109.5° |
| C06 | C01 | C02 | 122.0° | 120.1° |
| C06 | C01 | H011 | 119.0° | 119.9° |
| C02 | C01 | H011 | 119.0° | 120.0° |
| C01 | C02 | H021 | 119.4° | 120.0° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H141 | N14 | H142 | 109.5° | 120.0° |
| H152 | N15 | H151 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C11 | C10 | C12 | 178.9° | 180.0° |
| N14 | C11 | C10 | C09 | 179.5° | 180.0° |
| N14 | C11 | C12 | C13 | 178.9° | 179.7° |
| N14 | C11 | C10 | H101 | 0.5° | 0.1° |
| N14 | C11 | C12 | H121 | 1.1° | 0.0° |
| C11 | N14 | H141 | H142 | 120.0° | 179.9° |
| C11 | C10 | C09 | H101 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C11 | C10 | C09 | C08 | 0.9° | 0.0° |
| C11 | C10 | C09 | H091 | 179.1° | 180.0° |
| C10 | C11 | C12 | H121 | 180.0° | 179.9° |
| C10 | C11 | N14 | H141 | 180.0° | 0.0° |
| C10 | C11 | N14 | H142 | 60.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.6° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.8° |
| C11 | C12 | C13 | C08 | 0.4° | 0.5° |
| C12 | C11 | C10 | H101 | 179.4° | 180.0° |
| C11 | C12 | C13 | H131 | 179.6° | 180.0° |
| C12 | C11 | N14 | H141 | 1.2° | 180.0° |
| C12 | C11 | N14 | H142 | 121.2° | 0.0° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | C13 | 0.5° | 0.2° |
| C10 | C09 | C08 | C07 | 180.0° | 180.0° |
| C12 | C13 | C08 | C09 | 0.1° | 0.5° |
| C12 | C13 | C08 | H131 | 180.0° | 179.5° |
| C12 | C13 | C08 | C07 | 179.4° | 179.7° |
| C09 | C08 | C13 | C07 | 179.5° | 179.8° |
| C09 | C08 | C07 | C06 | 36.7° | 90.0° |
| C09 | C08 | C07 | H072 | 84.0° | 30.0° |
| C09 | C08 | C07 | H071 | 157.3° | 150.0° |
| C08 | C09 | C10 | H101 | 179.1° | 180.0° |
| C09 | C08 | C13 | H131 | 179.9° | 180.0° |
| N15 | C03 | C04 | C05 | 179.5° | 180.0° |
| N15 | C03 | C04 | C02 | 179.9° | 180.0° |
| N15 | C03 | C02 | C01 | 179.9° | 180.0° |
| N15 | C03 | C02 | H021 | 0.1° | 0.0° |
| N15 | C03 | C04 | H041 | 0.5° | 0.3° |
| C03 | N15 | H152 | H151 | 120.0° | 180.0° |
| C05 | C04 | C03 | H041 | 180.0° | 179.7° |
| C04 | C05 | C06 | H051 | 180.0° | 179.7° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | C06 | C07 | 179.2° | 180.0° |
| C04 | C05 | C06 | C01 | 0.8° | 0.6° |
| C03 | C04 | C05 | C06 | 0.9° | 0.3° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C03 | C02 | H021 | 179.9° | 180.0° |
| C03 | C04 | C05 | H051 | 179.2° | 180.0° |
| C04 | C03 | N15 | H152 | 180.0° | 180.0° |
| C04 | C03 | N15 | H151 | 60.0° | 0.0° |
| C05 | C06 | C07 | C08 | 55.2° | 90.0° |
| C05 | C06 | C07 | C01 | 179.9° | 179.4° |
| C05 | C06 | C01 | C02 | 0.3° | 0.5° |
| C05 | C06 | C01 | H011 | 179.7° | 179.7° |
| C06 | C05 | C04 | H041 | 179.1° | 180.0° |
| C05 | C06 | C07 | H072 | 175.9° | 150.0° |
| C05 | C06 | C07 | H071 | 65.5° | 30.0° |
| C03 | C02 | C01 | C06 | 0.1° | 0.3° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 179.9° | 180.0° |
| C02 | C03 | C04 | H041 | 179.6° | 179.7° |
| C02 | C03 | N15 | H152 | 0.1° | 0.0° |
| C02 | C03 | N15 | H151 | 119.9° | 180.0° |
| C13 | C08 | C07 | C06 | 143.9° | 90.3° |
| C13 | C08 | C07 | H072 | 95.5° | 149.7° |
| C13 | C08 | C07 | H071 | 23.2° | 29.7° |
| C13 | C08 | C09 | H091 | 179.5° | 179.7° |
| C08 | C13 | C12 | H121 | 179.6° | 179.7° |
| C08 | C07 | C06 | H072 | 120.7° | 120.0° |
| C08 | C07 | C06 | H071 | 120.7° | 120.0° |
| C08 | C07 | C06 | C01 | 124.7° | 90.6° |
| C08 | C07 | H072 | H071 | 118.0° | 120.0° |
| C07 | C08 | C09 | H091 | 0.0° | 0.0° |
| C07 | C08 | C13 | H131 | 0.6° | 0.2° |
| C07 | C06 | C01 | C02 | 179.6° | 180.0° |
| C07 | C06 | C01 | H011 | 0.4° | 0.3° |
| C07 | C06 | C05 | H051 | 0.8° | 0.3° |
| C06 | C07 | H072 | H071 | 118.0° | 120.0° |
| C06 | C01 | C02 | H011 | 180.0° | 179.7° |
| C06 | C01 | C02 | H021 | 179.9° | 179.7° |
| C01 | C06 | C05 | H051 | 179.3° | 179.7° |
| C01 | C06 | C07 | H072 | 4.0° | 29.5° |
| C01 | C06 | C07 | H071 | 114.6° | 149.5° |
| H011 | C01 | C02 | H021 | 0.1° | 0.0° |
| H041 | C04 | C05 | H051 | 0.8° | 0.3° |
| H091 | C09 | C10 | H101 | 0.9° | 0.0° |
| H121 | C12 | C13 | H131 | 0.3° | 0.2° |
