A1C1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| N07 | C06 | sing | 1.32Å | 1.32Å | Aromatic |
| C08 | N07 | doub | 1.32Å | 1.32Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.55Å | |
| N09 | C02 | sing | 1.35Å | 1.49Å | |
| C10 | N09 | sing | 1.46Å | 1.46Å | |
| C11 | C10 | sing | 1.54Å | 1.51Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C03 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| N09 | C17 | sing | 1.40Å | 1.51Å | |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 119.2° | 120.0° |
| O01 | C02 | N09 | 120.5° | 120.0° |
| C03 | C04 | C05 | 118.5° | 118.3° |
| C04 | C03 | C02 | 120.7° | 120.5° |
| C04 | C03 | C08 | 118.9° | 118.9° |
| C03 | C04 | H041 | 120.7° | 120.8° |
| C04 | C05 | C06 | 119.5° | 119.3° |
| C05 | C04 | H041 | 120.7° | 120.9° |
| C04 | C05 | H051 | 120.3° | 120.4° |
| C05 | C06 | N07 | 120.3° | 121.1° |
| C06 | C05 | H051 | 120.2° | 120.3° |
| C05 | C06 | H061 | 119.9° | 119.5° |
| C06 | N07 | C08 | 121.9° | 121.9° |
| N07 | C06 | H061 | 119.8° | 119.5° |
| N07 | C08 | C03 | 120.8° | 120.6° |
| N07 | C08 | H081 | 119.6° | 119.7° |
| C03 | C02 | N09 | 120.3° | 120.0° |
| C02 | C03 | C08 | 120.4° | 120.6° |
| C02 | N09 | C10 | 125.0° | 125.0° |
| C02 | N09 | C17 | 128.1° | 124.9° |
| N09 | C10 | C11 | 106.5° | 105.2° |
| C10 | N09 | C17 | 107.0° | 110.1° |
| N09 | C10 | H101 | 110.2° | 110.3° |
| N09 | C10 | H102 | 110.2° | 110.3° |
| C10 | C11 | C12 | 104.3° | 104.5° |
| C11 | C10 | H101 | 110.2° | 110.3° |
| C11 | C10 | H102 | 110.2° | 110.3° |
| C10 | C11 | H111 | 110.7° | 110.5° |
| C10 | C11 | H112 | 110.8° | 110.4° |
| C11 | C12 | C13 | 129.1° | 131.0° |
| C11 | C12 | C17 | 109.5° | 108.6° |
| C12 | C11 | H111 | 110.7° | 110.4° |
| C12 | C11 | H112 | 110.7° | 110.5° |
| C12 | C13 | C14 | 119.6° | 120.2° |
| C13 | C12 | C17 | 121.3° | 120.5° |
| C12 | C13 | H131 | 120.2° | 119.9° |
| C13 | C14 | C15 | 119.9° | 119.8° |
| C14 | C13 | H131 | 120.2° | 119.9° |
| C13 | C14 | H141 | 120.1° | 120.1° |
| C14 | C15 | C16 | 120.0° | 120.2° |
| C14 | C15 | H151 | 120.0° | 119.9° |
| C15 | C14 | H141 | 120.0° | 120.1° |
| C15 | C16 | C17 | 120.6° | 120.3° |
| C16 | C15 | H151 | 120.0° | 119.9° |
| C15 | C16 | H161 | 119.7° | 119.9° |
| C16 | C17 | N09 | 132.9° | 129.4° |
| C16 | C17 | C12 | 118.6° | 119.0° |
| C17 | C16 | H161 | 119.7° | 119.8° |
| C03 | C08 | H081 | 119.6° | 119.7° |
| N09 | C17 | C12 | 108.5° | 111.6° |
| H101 | C10 | H102 | 109.5° | 110.2° |
| H111 | C11 | H112 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 125.7° | 7.5° |
| O01 | C02 | C03 | N09 | 178.2° | 179.9° |
| O01 | C02 | N09 | C10 | 2.4° | 174.5° |
| O01 | C02 | C03 | C08 | 53.8° | 172.2° |
| O01 | C02 | N09 | C17 | 179.7° | 5.5° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.3° | 0.0° |
| C04 | C03 | C08 | N07 | 1.2° | 0.6° |
| C04 | C03 | C02 | C08 | 179.5° | 179.7° |
| C04 | C03 | C02 | N09 | 56.1° | 172.6° |
| C03 | C04 | C05 | H051 | 178.7° | 180.0° |
| C04 | C03 | C08 | H081 | 178.8° | 179.7° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 0.7° | 0.0° |
| C05 | C04 | C03 | C02 | 179.0° | 180.0° |
| C05 | C04 | C03 | C08 | 1.5° | 0.3° |
| C04 | C05 | C06 | H061 | 179.3° | 180.0° |
| C05 | C06 | N07 | H061 | 180.0° | 180.0° |
| C05 | C06 | N07 | C08 | 0.4° | 0.3° |
| C06 | C05 | C04 | H041 | 178.7° | 180.0° |
| C06 | N07 | C08 | C03 | 0.6° | 0.6° |
| N07 | C06 | C05 | H051 | 179.3° | 180.0° |
| C06 | N07 | C08 | H081 | 179.4° | 179.7° |
| N07 | C08 | C03 | C02 | 179.3° | 179.7° |
| N07 | C08 | C03 | H081 | 180.0° | 179.7° |
| C08 | N07 | C06 | H061 | 179.7° | 179.7° |
| C03 | C02 | N09 | C10 | 179.4° | 5.4° |
| C03 | C02 | N09 | C17 | 1.6° | 174.6° |
| C02 | C03 | C04 | H041 | 1.0° | 0.1° |
| C02 | C03 | C08 | H081 | 0.7° | 0.0° |
| C02 | N09 | C10 | C17 | 178.2° | 180.0° |
| C02 | N09 | C10 | C11 | 158.1° | 180.0° |
| C02 | N09 | C17 | C16 | 15.0° | 0.0° |
| N09 | C02 | C03 | C08 | 124.3° | 7.7° |
| C02 | N09 | C17 | C12 | 165.2° | 179.9° |
| C02 | N09 | C10 | H101 | 82.4° | 61.1° |
| C02 | N09 | C10 | H102 | 38.6° | 60.9° |
| N09 | C10 | C11 | H101 | 119.5° | 119.0° |
| N09 | C10 | C11 | H102 | 119.5° | 119.0° |
| N09 | C10 | C11 | C12 | 19.5° | 0.0° |
| C10 | N09 | C17 | C16 | 166.8° | 180.0° |
| C10 | N09 | C17 | C12 | 13.0° | 0.0° |
| N09 | C10 | H101 | H102 | 121.4° | 122.1° |
| N09 | C10 | C11 | H111 | 138.7° | 118.7° |
| N09 | C10 | C11 | H112 | 99.7° | 118.9° |
| C10 | C11 | C12 | H111 | 119.2° | 118.8° |
| C10 | C11 | C12 | H112 | 119.2° | 118.9° |
| C10 | C11 | C12 | C13 | 168.0° | 180.0° |
| C11 | C10 | N09 | C17 | 20.1° | 0.0° |
| C10 | C11 | C12 | C17 | 11.8° | 0.0° |
| C11 | C10 | H101 | H102 | 121.4° | 122.1° |
| C10 | C11 | H111 | H112 | 122.4° | 122.4° |
| C11 | C12 | C13 | C17 | 179.8° | 179.9° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C17 | C16 | 179.5° | 180.0° |
| C11 | C12 | C17 | N09 | 0.3° | 0.0° |
| C12 | C11 | C10 | H101 | 100.0° | 119.0° |
| C12 | C11 | C10 | H102 | 139.0° | 119.0° |
| C11 | C12 | C13 | H131 | 0.2° | 0.1° |
| C12 | C11 | H111 | H112 | 122.4° | 122.5° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C17 | C16 | 0.4° | 0.0° |
| C13 | C12 | C17 | N09 | 179.8° | 180.0° |
| C13 | C12 | C11 | H111 | 48.9° | 61.2° |
| C13 | C12 | C11 | H112 | 72.8° | 61.1° |
| C12 | C13 | C14 | H141 | 179.8° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C12 | C17 | 0.1° | 0.1° |
| C13 | C14 | C15 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C13 | H131 | 179.9° | 179.9° |
| C14 | C15 | C16 | H161 | 179.6° | 179.9° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | N09 | 179.7° | 179.9° |
| C15 | C16 | C17 | C12 | 0.5° | 0.0° |
| C16 | C15 | C14 | H141 | 180.0° | 180.0° |
| C16 | C17 | N09 | C12 | 179.8° | 180.0° |
| C17 | C16 | C15 | H151 | 179.6° | 180.0° |
| C08 | C03 | C04 | H041 | 178.5° | 179.8° |
| C17 | N09 | C10 | H101 | 99.4° | 118.9° |
| C17 | N09 | C10 | H102 | 139.7° | 119.0° |
| N09 | C17 | C16 | H161 | 0.3° | 0.0° |
| C17 | C12 | C13 | H131 | 179.9° | 180.0° |
| C17 | C12 | C11 | H111 | 131.0° | 118.8° |
| C17 | C12 | C11 | H112 | 107.4° | 118.8° |
| C12 | C17 | C16 | H161 | 179.4° | 179.9° |
| H101 | C10 | C11 | H111 | 19.1° | 122.3° |
| H101 | C10 | C11 | H112 | 140.8° | 0.1° |
| H102 | C10 | C11 | H111 | 101.8° | 0.3° |
| H102 | C10 | C11 | H112 | 19.8° | 122.1° |
| H131 | C13 | C14 | H141 | 0.1° | 0.1° |
| H151 | C15 | C14 | H141 | 0.0° | 0.0° |
| H151 | C15 | C16 | H161 | 0.4° | 0.1° |
| H041 | C04 | C05 | H051 | 1.3° | 0.0° |
| H051 | C05 | C06 | H061 | 0.7° | 0.0° |
