A1BNU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.43Å | |
| C02 | N03 | doub | 1.32Å | 1.30Å | Aromatic |
| C02 | N12 | sing | 1.32Å | 1.30Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.31Å | Aromatic |
| N12 | C06 | doub | 1.33Å | 1.32Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | N07 | sing | 1.39Å | 1.44Å | |
| C09 | N07 | sing | 1.46Å | 1.44Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| N07 | C08 | sing | 1.47Å | 1.44Å | |
| N11 | C10 | sing | 1.47Å | 1.43Å | |
| C08 | H1 | sing | 1.09Å | 1.10Å | |
| C08 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| N11 | H6 | sing | 1.01Å | 1.00Å | |
| N11 | H7 | sing | 1.01Å | 1.00Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| N01 | H13 | sing | 0.97Å | 1.00Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 120.2° | 119.1° |
| N01 | C02 | N12 | 119.3° | 119.2° |
| C02 | N01 | H13 | 109.5° | 120.0° |
| C02 | N01 | H14 | 109.4° | 119.9° |
| N03 | C02 | N12 | 120.5° | 121.6° |
| C02 | N03 | C04 | 122.2° | 120.9° |
| C02 | N12 | C06 | 121.0° | 120.6° |
| N03 | C04 | C05 | 119.4° | 119.3° |
| N03 | C04 | H9 | 120.3° | 120.4° |
| N12 | C06 | C05 | 120.2° | 119.0° |
| N12 | C06 | N07 | 118.8° | 120.5° |
| C04 | C05 | C06 | 116.7° | 118.5° |
| C05 | C04 | H9 | 120.3° | 120.3° |
| C04 | C05 | H10 | 121.7° | 120.8° |
| C05 | C06 | N07 | 121.1° | 120.5° |
| C06 | C05 | H10 | 121.7° | 120.7° |
| C06 | N07 | C09 | 119.0° | 120.0° |
| C06 | N07 | C08 | 120.9° | 120.0° |
| N07 | C09 | C10 | 110.6° | 109.5° |
| C09 | N07 | C08 | 120.1° | 120.0° |
| N07 | C09 | H11 | 109.2° | 109.5° |
| N07 | C09 | H12 | 109.2° | 109.5° |
| C09 | C10 | N11 | 110.0° | 109.5° |
| C09 | C10 | H4 | 109.3° | 109.5° |
| C09 | C10 | H5 | 109.3° | 109.5° |
| C10 | C09 | H11 | 109.2° | 109.4° |
| C10 | C09 | H12 | 109.2° | 109.4° |
| N07 | C08 | H1 | 109.5° | 109.4° |
| N07 | C08 | H2 | 109.5° | 109.4° |
| N07 | C08 | H3 | 109.5° | 109.4° |
| N11 | C10 | H4 | 109.3° | 109.5° |
| N11 | C10 | H5 | 109.3° | 109.5° |
| C10 | N11 | H6 | 109.5° | 110.9° |
| C10 | N11 | H7 | 109.5° | 111.0° |
| H1 | C08 | H2 | 109.5° | 109.4° |
| H1 | C08 | H3 | 109.4° | 109.5° |
| H2 | C08 | H3 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H6 | N11 | H7 | 109.5° | 111.1° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H13 | N01 | H14 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | N12 | 179.2° | 179.7° |
| N01 | C02 | N03 | C04 | 179.4° | 179.9° |
| N01 | C02 | N12 | C06 | 179.8° | 179.7° |
| C02 | N01 | H13 | H14 | 120.0° | 180.0° |
| N03 | C02 | N12 | C06 | 0.5° | 0.0° |
| C02 | N03 | C04 | C05 | 0.5° | 0.5° |
| C02 | N03 | C04 | H9 | 179.6° | 180.0° |
| N03 | C02 | N01 | H13 | 0.0° | 0.0° |
| N03 | C02 | N01 | H14 | 120.0° | 180.0° |
| N12 | C02 | N03 | C04 | 0.2° | 0.2° |
| C02 | N12 | C06 | C05 | 0.3° | 0.1° |
| C02 | N12 | C06 | N07 | 179.2° | 179.8° |
| N12 | C02 | N01 | H13 | 179.2° | 179.7° |
| N12 | C02 | N01 | H14 | 59.2° | 0.3° |
| N03 | C04 | C05 | H9 | 180.0° | 179.6° |
| N03 | C04 | C05 | C06 | 0.7° | 0.5° |
| N03 | C04 | C05 | H10 | 179.3° | 179.5° |
| N12 | C06 | C05 | C04 | 0.4° | 0.3° |
| N12 | C06 | C05 | N07 | 179.0° | 179.7° |
| N12 | C06 | N07 | C09 | 4.1° | 174.7° |
| N12 | C06 | N07 | C08 | 174.1° | 5.3° |
| N12 | C06 | C05 | H10 | 179.6° | 179.7° |
| C04 | C05 | C06 | H10 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 178.6° | 180.0° |
| C05 | C06 | N07 | C09 | 177.0° | 5.0° |
| C05 | C06 | N07 | C08 | 4.8° | 175.0° |
| C06 | C05 | C04 | H9 | 179.3° | 180.0° |
| C06 | N07 | C09 | C08 | 178.2° | 180.0° |
| C06 | N07 | C09 | C10 | 97.9° | 90.0° |
| C06 | N07 | C08 | H1 | 180.0° | 90.1° |
| C06 | N07 | C08 | H2 | 60.0° | 150.0° |
| C06 | N07 | C08 | H3 | 60.0° | 30.0° |
| N07 | C06 | C05 | H10 | 1.4° | 0.0° |
| C06 | N07 | C09 | H11 | 141.9° | 30.0° |
| C06 | N07 | C09 | H12 | 22.2° | 150.0° |
| N07 | C09 | C10 | H11 | 120.1° | 120.0° |
| N07 | C09 | C10 | H12 | 120.2° | 120.0° |
| N07 | C09 | C10 | N11 | 155.9° | 180.0° |
| C09 | N07 | C08 | H1 | 1.8° | 90.0° |
| C09 | N07 | C08 | H2 | 118.2° | 30.0° |
| C09 | N07 | C08 | H3 | 121.8° | 150.0° |
| N07 | C09 | C10 | H4 | 84.0° | 60.0° |
| N07 | C09 | C10 | H5 | 35.8° | 60.0° |
| N07 | C09 | H11 | H12 | 119.5° | 120.0° |
| C10 | C09 | N07 | C08 | 80.3° | 90.0° |
| C09 | C10 | N11 | H4 | 120.1° | 120.0° |
| C09 | C10 | N11 | H5 | 120.1° | 120.0° |
| C09 | C10 | H4 | H5 | 119.7° | 120.0° |
| C09 | C10 | N11 | H6 | 180.0° | 56.0° |
| C09 | C10 | N11 | H7 | 60.0° | 180.0° |
| C10 | C09 | H11 | H12 | 119.5° | 120.0° |
| N07 | C08 | H1 | H2 | 120.0° | 119.9° |
| N07 | C08 | H1 | H3 | 120.0° | 120.0° |
| N07 | C08 | H2 | H3 | 120.0° | 120.0° |
| C08 | N07 | C09 | H11 | 39.9° | 150.0° |
| C08 | N07 | C09 | H12 | 159.6° | 30.0° |
| N11 | C10 | H4 | H5 | 119.8° | 120.0° |
| C10 | N11 | H6 | H7 | 120.0° | 124.0° |
| N11 | C10 | C09 | H11 | 35.8° | 60.0° |
| N11 | C10 | C09 | H12 | 83.9° | 60.0° |
| H1 | C08 | H2 | H3 | 119.9° | 120.1° |
| H4 | C10 | N11 | H6 | 59.9° | 176.0° |
| H4 | C10 | N11 | H7 | 179.9° | 60.0° |
| H4 | C10 | C09 | H11 | 155.9° | 180.0° |
| H4 | C10 | C09 | H12 | 36.2° | 60.0° |
| H5 | C10 | N11 | H6 | 59.9° | 64.0° |
| H5 | C10 | N11 | H7 | 60.1° | 60.0° |
| H5 | C10 | C09 | H11 | 84.3° | 60.0° |
| H5 | C10 | C09 | H12 | 156.0° | 180.0° |
| H9 | C04 | C05 | H10 | 0.7° | 0.1° |
