A1BUR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.37Å | 1.36Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C07 | C12 | doub | 1.40Å | 1.36Å | Aromatic |
| C07 | N06 | sing | 1.36Å | 1.34Å | Aromatic |
| C12 | N13 | sing | 1.38Å | 1.41Å | Aromatic |
| N06 | C05 | doub | 1.30Å | 1.32Å | Aromatic |
| N13 | C05 | sing | 1.36Å | 1.34Å | Aromatic |
| N13 | C14 | sing | 1.46Å | 1.49Å | |
| C05 | S02 | sing | 1.76Å | 1.81Å | |
| O03 | S02 | doub | 1.42Å | 1.46Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| S02 | O04 | doub | 1.42Å | 1.48Å | |
| S02 | C01 | sing | 1.81Å | 1.83Å | |
| O16 | C15 | sing | 1.43Å | 1.40Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| O16 | H161 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 118.3° | 120.6° |
| C09 | C08 | C07 | 120.3° | 119.9° |
| C09 | C08 | H081 | 119.8° | 120.0° |
| C08 | C09 | H091 | 120.9° | 119.7° |
| C09 | C10 | C11 | 122.1° | 120.5° |
| C09 | C10 | H101 | 118.9° | 119.8° |
| C10 | C09 | H091 | 120.9° | 119.7° |
| C08 | C07 | C12 | 122.2° | 119.4° |
| C08 | C07 | N06 | 130.7° | 133.6° |
| C07 | C08 | H081 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.4° | 119.7° |
| C11 | C10 | H101 | 119.0° | 119.7° |
| C10 | C11 | H111 | 119.8° | 120.2° |
| C11 | C12 | C07 | 116.8° | 119.8° |
| C11 | C12 | N13 | 136.2° | 134.1° |
| C12 | C11 | H111 | 119.8° | 120.1° |
| C12 | C07 | N06 | 107.2° | 106.9° |
| C07 | C12 | N13 | 107.0° | 106.0° |
| C07 | N06 | C05 | 110.2° | 109.6° |
| C12 | N13 | C05 | 106.2° | 107.3° |
| C12 | N13 | C14 | 128.0° | 126.4° |
| N06 | C05 | N13 | 109.4° | 110.1° |
| N06 | C05 | S02 | 115.2° | 124.9° |
| C05 | N13 | C14 | 125.4° | 126.4° |
| N13 | C05 | S02 | 135.3° | 125.0° |
| N13 | C14 | C15 | 123.9° | 109.5° |
| N13 | C14 | H141 | 105.8° | 109.5° |
| N13 | C14 | H142 | 105.8° | 109.5° |
| C05 | S02 | O03 | 106.9° | 104.3° |
| C05 | S02 | O04 | 108.4° | 104.3° |
| C05 | S02 | C01 | 117.3° | 104.4° |
| O03 | S02 | O04 | 99.4° | 121.0° |
| O03 | S02 | C01 | 113.4° | 110.6° |
| C14 | C15 | O16 | 113.3° | 109.5° |
| C14 | C15 | H152 | 108.5° | 109.5° |
| C14 | C15 | H151 | 108.5° | 109.5° |
| C15 | C14 | H141 | 105.8° | 109.4° |
| C15 | C14 | H142 | 105.7° | 109.4° |
| O04 | S02 | C01 | 109.8° | 110.6° |
| S02 | C01 | H012 | 109.5° | 109.5° |
| S02 | C01 | H013 | 109.5° | 109.4° |
| S02 | C01 | H011 | 109.4° | 109.4° |
| O16 | C15 | H152 | 108.5° | 109.4° |
| O16 | C15 | H151 | 108.5° | 109.5° |
| C15 | O16 | H161 | 109.5° | 114.0° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C09 | C08 | C07 | H081 | 180.0° | 179.4° |
| C08 | C09 | C10 | C11 | 0.9° | 0.1° |
| C09 | C08 | C07 | C12 | 0.9° | 0.7° |
| C09 | C08 | C07 | N06 | 179.5° | 179.2° |
| C08 | C09 | C10 | H101 | 179.1° | 179.8° |
| C10 | C09 | C08 | C07 | 1.3° | 0.4° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C09 | C08 | H081 | 178.7° | 179.8° |
| C09 | C10 | C11 | H111 | 180.0° | 179.7° |
| C08 | C07 | C12 | C11 | 0.0° | 0.5° |
| C08 | C07 | C12 | N06 | 178.9° | 180.0° |
| C08 | C07 | C12 | N13 | 178.7° | 179.9° |
| C08 | C07 | N06 | C05 | 179.8° | 180.0° |
| C07 | C08 | C09 | H091 | 178.7° | 179.5° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C07 | 0.4° | 0.0° |
| C10 | C11 | C12 | N13 | 177.8° | 179.2° |
| C11 | C10 | C09 | H091 | 179.1° | 180.0° |
| C11 | C12 | C07 | N13 | 178.7° | 179.4° |
| C11 | C12 | C07 | N06 | 179.0° | 179.4° |
| C11 | C12 | N13 | C05 | 178.9° | 179.3° |
| C11 | C12 | N13 | C14 | 6.2° | 0.7° |
| C12 | C11 | C10 | H101 | 180.0° | 180.0° |
| C12 | C07 | N06 | C05 | 1.0° | 0.0° |
| C07 | C12 | N13 | C05 | 2.8° | 0.0° |
| C07 | C12 | N13 | C14 | 175.5° | 180.0° |
| C12 | C07 | C08 | H081 | 179.1° | 179.9° |
| C07 | C12 | C11 | H111 | 179.6° | 180.0° |
| N06 | C07 | C12 | N13 | 2.4° | 0.0° |
| C07 | N06 | C05 | N13 | 0.8° | 0.0° |
| C07 | N06 | C05 | S02 | 177.9° | 180.0° |
| N06 | C07 | C08 | H081 | 0.4° | 0.1° |
| C12 | N13 | C05 | N06 | 2.3° | 0.1° |
| C12 | N13 | C05 | C14 | 172.9° | 180.0° |
| C12 | N13 | C05 | S02 | 178.5° | 180.0° |
| C12 | N13 | C14 | C15 | 68.4° | 90.0° |
| N13 | C12 | C11 | H111 | 2.2° | 0.8° |
| C12 | N13 | C14 | H141 | 169.6° | 30.0° |
| C12 | N13 | C14 | H142 | 53.6° | 150.0° |
| N06 | C05 | N13 | S02 | 176.2° | 180.0° |
| N06 | C05 | N13 | C14 | 175.2° | 180.0° |
| N06 | C05 | S02 | O03 | 46.7° | 26.0° |
| N06 | C05 | S02 | O04 | 59.6° | 153.9° |
| N06 | C05 | S02 | C01 | 175.4° | 90.0° |
| N13 | C05 | S02 | O03 | 137.2° | 153.9° |
| C05 | N13 | C14 | C15 | 120.3° | 90.0° |
| N13 | C05 | S02 | O04 | 116.5° | 26.1° |
| N13 | C05 | S02 | C01 | 8.5° | 90.0° |
| C05 | N13 | C14 | H141 | 1.7° | 150.0° |
| C05 | N13 | C14 | H142 | 117.7° | 30.0° |
| C14 | N13 | C05 | S02 | 8.6° | 0.0° |
| N13 | C14 | C15 | H141 | 122.0° | 120.0° |
| N13 | C14 | C15 | H142 | 122.0° | 120.0° |
| N13 | C14 | C15 | O16 | 84.7° | 180.0° |
| N13 | C14 | C15 | H152 | 35.8° | 60.0° |
| N13 | C14 | C15 | H151 | 154.7° | 60.0° |
| N13 | C14 | H141 | H142 | 113.5° | 120.1° |
| C05 | S02 | O03 | O04 | 112.6° | 116.7° |
| C05 | S02 | O03 | C01 | 130.9° | 111.7° |
| C05 | S02 | O04 | C01 | 129.3° | 111.7° |
| C05 | S02 | C01 | H012 | 180.0° | 60.0° |
| C05 | S02 | C01 | H013 | 60.0° | 179.9° |
| C05 | S02 | C01 | H011 | 60.0° | 60.0° |
| O03 | S02 | O04 | C01 | 119.2° | 131.6° |
| O03 | S02 | C01 | H012 | 54.5° | 171.6° |
| O03 | S02 | C01 | H013 | 65.5° | 68.4° |
| O03 | S02 | C01 | H011 | 174.5° | 51.6° |
| C14 | C15 | O16 | H152 | 120.6° | 120.0° |
| C14 | C15 | O16 | H151 | 120.5° | 120.0° |
| C14 | C15 | H152 | H151 | 118.3° | 120.0° |
| C15 | C14 | H141 | H142 | 113.5° | 119.9° |
| C14 | C15 | O16 | H161 | 180.0° | 180.0° |
| O04 | S02 | C01 | H012 | 55.7° | 51.6° |
| O04 | S02 | C01 | H013 | 175.7° | 68.3° |
| O04 | S02 | C01 | H011 | 64.3° | 171.6° |
| S02 | C01 | H012 | H013 | 120.0° | 119.9° |
| S02 | C01 | H012 | H011 | 120.0° | 120.0° |
| S02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O16 | C15 | H152 | H151 | 118.2° | 120.0° |
| O16 | C15 | C14 | H141 | 153.3° | 60.0° |
| O16 | C15 | C14 | H142 | 37.2° | 60.0° |
| H101 | C10 | C09 | H091 | 0.9° | 0.3° |
| H101 | C10 | C11 | H111 | 0.0° | 0.0° |
| H152 | C15 | C14 | H141 | 86.2° | 60.0° |
| H152 | C15 | C14 | H142 | 157.8° | 180.0° |
| H152 | C15 | O16 | H161 | 59.4° | 60.0° |
| H151 | C15 | C14 | H141 | 32.7° | 180.0° |
| H151 | C15 | C14 | H142 | 83.3° | 60.0° |
| H151 | C15 | O16 | H161 | 59.5° | 60.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.1° |
| H081 | C08 | C09 | H091 | 1.3° | 0.1° |
