A1EPP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | doub | 1.30Å | 1.27Å | |
| C02 | C03 | sing | 1.47Å | 1.57Å | |
| C03 | C04 | doub | 1.37Å | 1.39Å | Aromatic |
| C03 | N07 | sing | 1.38Å | 1.33Å | Aromatic |
| C04 | N05 | sing | 1.34Å | 1.34Å | Aromatic |
| N07 | C08 | sing | 1.46Å | 1.47Å | |
| N07 | C06 | sing | 1.35Å | 1.35Å | Aromatic |
| N05 | C06 | doub | 1.31Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C09 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C09 | H091 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 121.7° | 120.0° |
| C02 | N01 | H011 | 112.0° | 120.0° |
| N01 | C02 | H021 | 119.2° | 120.0° |
| C02 | C03 | C04 | 127.1° | 126.8° |
| C02 | C03 | N07 | 126.2° | 126.8° |
| C03 | C02 | H021 | 119.1° | 120.0° |
| C04 | C03 | N07 | 106.6° | 106.4° |
| C03 | C04 | N05 | 108.6° | 107.8° |
| C03 | C04 | H041 | 125.7° | 126.1° |
| C03 | N07 | C08 | 125.2° | 126.5° |
| C03 | N07 | C06 | 109.3° | 107.0° |
| C04 | N05 | C06 | 107.5° | 109.7° |
| N05 | C04 | H041 | 125.7° | 126.1° |
| C08 | N07 | C06 | 125.5° | 126.5° |
| N07 | C08 | C09 | 107.1° | 109.4° |
| N07 | C08 | H082 | 110.1° | 109.5° |
| N07 | C08 | H081 | 110.0° | 109.5° |
| N07 | C06 | N05 | 108.1° | 109.2° |
| N07 | C06 | H061 | 126.0° | 125.4° |
| N05 | C06 | H061 | 125.9° | 125.4° |
| C08 | C09 | C10 | 115.5° | 117.5° |
| C08 | C09 | C11 | 118.5° | 117.5° |
| C09 | C08 | H082 | 110.1° | 109.4° |
| C09 | C08 | H081 | 110.1° | 109.5° |
| C08 | C09 | H091 | 116.6° | 115.5° |
| C09 | C10 | C11 | 59.8° | 60.0° |
| C10 | C09 | C11 | 60.4° | 60.0° |
| C09 | C10 | H102 | 120.0° | 117.5° |
| C09 | C10 | H101 | 120.0° | 117.5° |
| C10 | C09 | H091 | 116.9° | 117.5° |
| C10 | C11 | C09 | 59.8° | 60.0° |
| C10 | C11 | H111 | 120.0° | 117.5° |
| C10 | C11 | H112 | 120.0° | 117.5° |
| C11 | C10 | H102 | 120.0° | 117.5° |
| C11 | C10 | H101 | 120.0° | 117.5° |
| C09 | C11 | H111 | 120.0° | 117.4° |
| C09 | C11 | H112 | 120.0° | 117.5° |
| C11 | C09 | H091 | 116.9° | 117.5° |
| H111 | C11 | H112 | 109.5° | 115.6° |
| H102 | C10 | H101 | 109.5° | 115.6° |
| H082 | C08 | H081 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H021 | 180.0° | 180.0° |
| N01 | C02 | C03 | C04 | 134.5° | 0.0° |
| N01 | C02 | C03 | N07 | 46.4° | 179.7° |
| C02 | C03 | C04 | N07 | 179.2° | 179.7° |
| C02 | C03 | C04 | N05 | 179.8° | 180.0° |
| C02 | C03 | N07 | C08 | 1.0° | 0.1° |
| C02 | C03 | N07 | C06 | 180.0° | 179.8° |
| C03 | C02 | N01 | H011 | 0.0° | 0.0° |
| C02 | C03 | C04 | H041 | 0.2° | 0.0° |
| C03 | C04 | N05 | H041 | 180.0° | 180.0° |
| C04 | C03 | N07 | C08 | 179.8° | 179.7° |
| C04 | C03 | N07 | C06 | 0.8° | 0.4° |
| C03 | C04 | N05 | C06 | 0.2° | 0.0° |
| C04 | C03 | C02 | H021 | 45.5° | 180.0° |
| N07 | C03 | C04 | N05 | 0.6° | 0.3° |
| C03 | N07 | C08 | C06 | 178.8° | 179.9° |
| C03 | N07 | C06 | N05 | 0.7° | 0.4° |
| C03 | N07 | C08 | C09 | 88.9° | 85.0° |
| N07 | C03 | C02 | H021 | 133.6° | 0.3° |
| N07 | C03 | C04 | H041 | 179.4° | 179.7° |
| C03 | N07 | C06 | H061 | 179.3° | 179.9° |
| C03 | N07 | C08 | H082 | 151.5° | 155.0° |
| C03 | N07 | C08 | H081 | 30.8° | 35.0° |
| C04 | N05 | C06 | N07 | 0.3° | 0.3° |
| C04 | N05 | C06 | H061 | 179.7° | 180.0° |
| C08 | N07 | C06 | N05 | 179.7° | 179.7° |
| N07 | C08 | C09 | H082 | 119.6° | 120.0° |
| N07 | C08 | C09 | H081 | 119.6° | 120.1° |
| N07 | C08 | C09 | C10 | 121.9° | 175.0° |
| N07 | C08 | C09 | C11 | 169.5° | 116.4° |
| C08 | N07 | C06 | H061 | 0.3° | 0.1° |
| N07 | C08 | H082 | H081 | 121.1° | 120.1° |
| N07 | C08 | C09 | H091 | 21.3° | 29.3° |
| N07 | C06 | N05 | H061 | 180.0° | 179.7° |
| C06 | N07 | C08 | C09 | 90.0° | 94.9° |
| C06 | N07 | C08 | H082 | 29.7° | 25.1° |
| C06 | N07 | C08 | H081 | 150.4° | 145.1° |
| C06 | N05 | C04 | H041 | 179.8° | 180.0° |
| C08 | C09 | C10 | C11 | 109.7° | 107.5° |
| C08 | C09 | C10 | H091 | 143.1° | 145.0° |
| C08 | C09 | C11 | H091 | 148.1° | 145.0° |
| C08 | C09 | C11 | H111 | 4.7° | 0.0° |
| C08 | C09 | C11 | H112 | 145.8° | 145.0° |
| C08 | C09 | C10 | H102 | 0.3° | 145.0° |
| C08 | C09 | C10 | H101 | 140.9° | 0.1° |
| C09 | C08 | H082 | H081 | 121.1° | 120.0° |
| C09 | C10 | C11 | H102 | 109.4° | 107.5° |
| C09 | C10 | C11 | H101 | 109.4° | 107.5° |
| C10 | C09 | C11 | H091 | 107.2° | 107.5° |
| C09 | C10 | C11 | H111 | 109.4° | 107.5° |
| C09 | C10 | C11 | H112 | 109.4° | 107.5° |
| C09 | C10 | H102 | H101 | 144.9° | 145.7° |
| C10 | C09 | C08 | H082 | 118.5° | 65.0° |
| C10 | C09 | C08 | H081 | 2.2° | 54.9° |
| C10 | C11 | H111 | H112 | 144.9° | 145.7° |
| C11 | C10 | H102 | H101 | 144.8° | 145.7° |
| C09 | C11 | H111 | H112 | 144.8° | 145.7° |
| C11 | C09 | C08 | H082 | 49.9° | 3.6° |
| C11 | C09 | C08 | H081 | 70.9° | 123.6° |
| H111 | C11 | C10 | H102 | 0.0° | 145.1° |
| H111 | C11 | C10 | H101 | 141.2° | 0.0° |
| H111 | C11 | C09 | H091 | 143.4° | 145.0° |
| H112 | C11 | C10 | H102 | 141.2° | 0.0° |
| H112 | C11 | C10 | H101 | 0.0° | 145.0° |
| H112 | C11 | C09 | H091 | 2.3° | 0.0° |
| H102 | C10 | C09 | H091 | 143.4° | 0.0° |
| H101 | C10 | C09 | H091 | 2.2° | 145.0° |
| H011 | N01 | C02 | H021 | 180.0° | 180.0° |
| H082 | C08 | C09 | H091 | 98.3° | 149.3° |
| H081 | C08 | C09 | H091 | 140.9° | 90.7° |
