A1EOF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | doub | 1.30Å | 1.24Å | |
| C02 | C03 | sing | 1.47Å | 1.51Å | |
| C03 | C04 | doub | 1.37Å | 1.45Å | Aromatic |
| C03 | N07 | sing | 1.38Å | 1.32Å | Aromatic |
| C04 | N05 | sing | 1.33Å | 1.34Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.47Å | |
| N07 | C06 | sing | 1.35Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| N05 | C06 | doub | 1.31Å | 1.31Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 124.0° | 120.0° |
| C02 | N01 | H011 | 112.0° | 120.0° |
| N01 | C02 | H021 | 118.0° | 120.0° |
| C02 | C03 | C04 | 127.9° | 126.8° |
| C02 | C03 | N07 | 126.2° | 126.8° |
| C03 | C02 | H021 | 118.0° | 120.0° |
| C04 | C03 | N07 | 105.9° | 106.3° |
| C03 | C04 | N05 | 106.8° | 107.8° |
| C03 | C04 | H041 | 126.6° | 126.2° |
| C03 | N07 | C08 | 124.4° | 126.4° |
| C03 | N07 | C06 | 108.7° | 107.1° |
| C04 | N05 | C06 | 108.7° | 109.7° |
| N05 | C04 | H041 | 126.6° | 126.1° |
| C08 | N07 | C06 | 126.8° | 126.5° |
| N07 | C08 | C09 | 115.0° | 109.5° |
| N07 | C08 | H082 | 108.1° | 109.4° |
| N07 | C08 | H081 | 108.0° | 109.4° |
| N07 | C06 | N05 | 109.9° | 109.1° |
| N07 | C06 | H061 | 125.0° | 125.5° |
| C08 | C09 | C10 | 117.8° | 120.0° |
| C08 | C09 | C14 | 121.2° | 120.0° |
| C09 | C08 | H082 | 108.1° | 109.5° |
| C09 | C08 | H081 | 108.1° | 109.5° |
| N05 | C06 | H061 | 125.0° | 125.4° |
| C10 | C09 | C14 | 121.0° | 120.0° |
| C09 | C10 | C11 | 119.2° | 120.0° |
| C09 | C10 | H101 | 120.4° | 120.0° |
| C09 | C14 | C13 | 119.9° | 120.0° |
| C09 | C14 | H141 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C11 | C10 | H101 | 120.4° | 120.0° |
| C10 | C11 | H111 | 120.0° | 120.0° |
| C14 | C13 | C12 | 119.1° | 120.0° |
| C14 | C13 | H131 | 120.5° | 120.0° |
| C13 | C14 | H141 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | H121 | 119.6° | 120.0° |
| C12 | C11 | H111 | 120.0° | 120.0° |
| C13 | C12 | H121 | 119.6° | 120.0° |
| C12 | C13 | H131 | 120.5° | 120.0° |
| H082 | C08 | H081 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H021 | 180.0° | 179.9° |
| N01 | C02 | C03 | C04 | 138.2° | 0.1° |
| N01 | C02 | C03 | N07 | 41.8° | 179.7° |
| C02 | C03 | C04 | N07 | 180.0° | 179.6° |
| C02 | C03 | C04 | N05 | 179.2° | 179.9° |
| C02 | C03 | N07 | C08 | 2.5° | 0.1° |
| C02 | C03 | N07 | C06 | 179.0° | 179.9° |
| C03 | C02 | N01 | H011 | 0.0° | 0.1° |
| C02 | C03 | C04 | H041 | 0.8° | 0.1° |
| C03 | C04 | N05 | H041 | 180.0° | 180.0° |
| C04 | C03 | N07 | C08 | 177.6° | 179.7° |
| C04 | C03 | N07 | C06 | 1.1° | 0.5° |
| C03 | C04 | N05 | C06 | 0.3° | 0.0° |
| C04 | C03 | C02 | H021 | 41.8° | 180.0° |
| N07 | C03 | C04 | N05 | 0.8° | 0.3° |
| C03 | N07 | C08 | C06 | 175.8° | 179.8° |
| C03 | N07 | C08 | C09 | 95.4° | 85.0° |
| C03 | N07 | C06 | N05 | 1.0° | 0.5° |
| N07 | C03 | C02 | H021 | 138.2° | 0.4° |
| N07 | C03 | C04 | H041 | 179.2° | 179.7° |
| C03 | N07 | C06 | H061 | 179.0° | 179.8° |
| C03 | N07 | C08 | H082 | 143.8° | 155.1° |
| C03 | N07 | C08 | H081 | 25.5° | 35.1° |
| C04 | N05 | C06 | N07 | 0.4° | 0.3° |
| C04 | N05 | C06 | H061 | 179.6° | 180.0° |
| N07 | C08 | C09 | H082 | 120.8° | 119.9° |
| N07 | C08 | C09 | H081 | 120.8° | 120.0° |
| C08 | N07 | C06 | N05 | 177.3° | 179.7° |
| N07 | C08 | C09 | C10 | 154.5° | 90.0° |
| N07 | C08 | C09 | C14 | 25.9° | 90.3° |
| C08 | N07 | C06 | H061 | 2.6° | 0.0° |
| N07 | C08 | H082 | H081 | 117.4° | 119.9° |
| C06 | N07 | C08 | C09 | 88.8° | 94.8° |
| N07 | C06 | N05 | H061 | 180.0° | 179.7° |
| C06 | N07 | C08 | H082 | 32.0° | 25.2° |
| C06 | N07 | C08 | H081 | 150.4° | 145.2° |
| C08 | C09 | C10 | C14 | 179.5° | 179.6° |
| C08 | C09 | C10 | C11 | 179.5° | 179.9° |
| C08 | C09 | C14 | C13 | 179.5° | 179.9° |
| C09 | C08 | H082 | H081 | 117.5° | 120.1° |
| C08 | C09 | C10 | H101 | 0.6° | 0.1° |
| C08 | C09 | C14 | H141 | 0.5° | 0.3° |
| C06 | N05 | C04 | H041 | 179.8° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C10 | C09 | C14 | C13 | 0.0° | 0.2° |
| C09 | C10 | C11 | C12 | 0.8° | 0.0° |
| C10 | C09 | C08 | H082 | 33.7° | 29.9° |
| C10 | C09 | C08 | H081 | 84.7° | 150.0° |
| C09 | C10 | C11 | H111 | 179.3° | 179.9° |
| C10 | C09 | C14 | H141 | 180.0° | 179.9° |
| C14 | C09 | C10 | C11 | 0.1° | 0.3° |
| C09 | C14 | C13 | H141 | 180.0° | 179.8° |
| C09 | C14 | C13 | C12 | 0.6° | 0.1° |
| C09 | C14 | C13 | H131 | 179.4° | 180.0° |
| C14 | C09 | C08 | H082 | 146.7° | 149.7° |
| C14 | C09 | C08 | H081 | 94.9° | 29.6° |
| C14 | C09 | C10 | H101 | 179.9° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.4° | 0.3° |
| C10 | C11 | C12 | H121 | 178.6° | 180.0° |
| C14 | C13 | C12 | C11 | 1.3° | 0.4° |
| C14 | C13 | C12 | H131 | 180.0° | 179.9° |
| C14 | C13 | C12 | H121 | 178.7° | 179.9° |
| C11 | C12 | C13 | H121 | 180.0° | 179.7° |
| C11 | C12 | C13 | H131 | 178.7° | 179.8° |
| C12 | C11 | C10 | H101 | 179.2° | 180.0° |
| C13 | C12 | C11 | H111 | 178.6° | 179.7° |
| C12 | C13 | C14 | H141 | 179.4° | 179.7° |
| H121 | C12 | C13 | H131 | 1.3° | 0.1° |
| H121 | C12 | C11 | H111 | 1.4° | 0.0° |
| H131 | C13 | C14 | H141 | 0.6° | 0.2° |
| H011 | N01 | C02 | H021 | 180.0° | 180.0° |
| H101 | C10 | C11 | H111 | 0.8° | 0.0° |
