A1BX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.40Å | 1.46Å | |
| C15 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N09 | sing | 1.40Å | 1.45Å | |
| N09 | C07 | sing | 1.35Å | 1.44Å | |
| O08 | C07 | doub | 1.22Å | 1.19Å | |
| C07 | C04 | sing | 1.48Å | 1.51Å | |
| C04 | C03 | sing | 1.42Å | 1.40Å | Aromatic |
| C04 | N05 | doub | 1.31Å | 1.31Å | Aromatic |
| C03 | C02 | doub | 1.35Å | 1.38Å | Aromatic |
| N05 | O06 | sing | 1.21Å | 1.38Å | Aromatic |
| C02 | O06 | sing | 1.34Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N16 | H162 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.6° | 120.2° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C14 | C13 | H131 | 119.7° | 119.9° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.2° |
| C12 | C13 | H131 | 119.7° | 119.9° |
| C13 | C12 | H121 | 119.9° | 119.9° |
| C14 | C15 | N16 | 118.3° | 120.1° |
| C14 | C15 | C10 | 119.0° | 119.8° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| C12 | C11 | C10 | 119.3° | 120.0° |
| C12 | C11 | H111 | 120.3° | 120.0° |
| C11 | C12 | H121 | 119.9° | 119.9° |
| N16 | C15 | C10 | 122.6° | 120.1° |
| C15 | N16 | H161 | 109.5° | 120.0° |
| C15 | N16 | H162 | 109.5° | 120.0° |
| C15 | C10 | C11 | 120.8° | 119.8° |
| C15 | C10 | N09 | 120.0° | 120.1° |
| C11 | C10 | N09 | 119.1° | 120.1° |
| C10 | C11 | H111 | 120.4° | 120.0° |
| C10 | N09 | C07 | 121.9° | 120.0° |
| C10 | N09 | H091 | 119.1° | 120.0° |
| N09 | C07 | O08 | 123.1° | 120.0° |
| N09 | C07 | C04 | 115.5° | 120.0° |
| C07 | N09 | H091 | 119.0° | 119.9° |
| O08 | C07 | C04 | 121.4° | 120.0° |
| C07 | C04 | C03 | 122.3° | 126.9° |
| C07 | C04 | N05 | 127.5° | 126.9° |
| C03 | C04 | N05 | 110.0° | 106.2° |
| C04 | C03 | C02 | 107.2° | 103.9° |
| C04 | C03 | H031 | 126.4° | 128.0° |
| C04 | N05 | O06 | 106.1° | 111.4° |
| C03 | C02 | O06 | 105.4° | 106.8° |
| C03 | C02 | C01 | 127.1° | 126.6° |
| C02 | C03 | H031 | 126.4° | 128.1° |
| N05 | O06 | C02 | 111.3° | 111.8° |
| O06 | C02 | C01 | 127.5° | 126.6° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H161 | N16 | H162 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.0° | 0.2° |
| C13 | C14 | C15 | N16 | 179.7° | 180.0° |
| C13 | C14 | C15 | C10 | 0.9° | 0.0° |
| C14 | C13 | C12 | H121 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C13 | C12 | C11 | H121 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 1.1° | 0.0° |
| C13 | C12 | C11 | H111 | 178.9° | 179.9° |
| C12 | C13 | C14 | H141 | 179.9° | 179.9° |
| C14 | C15 | N16 | C10 | 178.8° | 180.0° |
| C14 | C15 | C10 | C11 | 1.9° | 0.3° |
| C14 | C15 | C10 | N09 | 177.7° | 180.0° |
| C15 | C14 | C13 | H131 | 179.9° | 180.0° |
| C14 | C15 | N16 | H161 | 180.0° | 179.9° |
| C14 | C15 | N16 | H162 | 60.0° | 0.0° |
| C12 | C11 | C10 | C15 | 2.1° | 0.2° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | N09 | 177.9° | 180.0° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| N16 | C15 | C10 | C11 | 179.2° | 179.7° |
| N16 | C15 | C10 | N09 | 3.4° | 0.0° |
| N16 | C15 | C14 | H141 | 0.3° | 0.2° |
| C15 | N16 | H161 | H162 | 120.0° | 179.9° |
| C15 | C10 | C11 | N09 | 175.8° | 179.8° |
| C15 | C10 | N09 | C07 | 48.4° | 154.9° |
| C15 | C10 | C11 | H111 | 178.0° | 179.8° |
| C10 | C15 | C14 | H141 | 179.1° | 179.8° |
| C15 | C10 | N09 | H091 | 131.6° | 25.1° |
| C10 | C15 | N16 | H161 | 1.1° | 0.1° |
| C10 | C15 | N16 | H162 | 121.2° | 180.0° |
| C11 | C10 | N09 | C07 | 135.7° | 24.9° |
| C10 | C11 | C12 | H121 | 178.9° | 179.8° |
| C11 | C10 | N09 | H091 | 44.3° | 155.2° |
| C10 | N09 | C07 | H091 | 180.0° | 180.0° |
| C10 | N09 | C07 | O08 | 0.6° | 5.5° |
| C10 | N09 | C07 | C04 | 176.5° | 174.5° |
| N09 | C10 | C11 | H111 | 2.1° | 0.1° |
| N09 | C07 | O08 | C04 | 176.9° | 180.0° |
| N09 | C07 | C04 | C03 | 31.6° | 180.0° |
| N09 | C07 | C04 | N05 | 152.5° | 0.0° |
| O08 | C07 | C04 | C03 | 145.6° | 0.0° |
| O08 | C07 | C04 | N05 | 30.3° | 180.0° |
| O08 | C07 | N09 | H091 | 179.4° | 174.5° |
| C07 | C04 | C03 | N05 | 176.5° | 179.9° |
| C07 | C04 | C03 | C02 | 178.4° | 180.0° |
| C07 | C04 | N05 | O06 | 177.8° | 180.0° |
| C07 | C04 | C03 | H031 | 1.7° | 0.1° |
| C04 | C07 | N09 | H091 | 3.5° | 5.5° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C03 | C04 | N05 | O06 | 1.5° | 0.0° |
| C04 | C03 | C02 | O06 | 1.4° | 0.0° |
| C04 | C03 | C02 | C01 | 179.6° | 179.8° |
| N05 | C04 | C03 | C02 | 1.8° | 0.0° |
| C04 | N05 | O06 | C02 | 0.6° | 0.1° |
| N05 | C04 | C03 | H031 | 178.2° | 180.0° |
| C03 | C02 | O06 | N05 | 0.5° | 0.1° |
| C03 | C02 | O06 | C01 | 179.0° | 179.8° |
| C03 | C02 | C01 | H011 | 178.9° | 179.7° |
| C03 | C02 | C01 | H012 | 61.2° | 59.7° |
| C03 | C02 | C01 | H013 | 58.8° | 60.3° |
| N05 | O06 | C02 | C01 | 179.5° | 179.7° |
| O06 | C02 | C01 | H011 | 0.0° | 0.0° |
| O06 | C02 | C01 | H012 | 120.0° | 120.0° |
| O06 | C02 | C01 | H013 | 120.0° | 120.0° |
| O06 | C02 | C03 | H031 | 178.7° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.4° | 0.3° |
| H131 | C13 | C12 | H121 | 0.0° | 0.2° |
| H131 | C13 | C14 | H141 | 0.1° | 0.2° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 1.1° | 0.1° |
