A1BFM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| O03 | C02 | sing | 1.43Å | 1.40Å | |
| C04 | C02 | sing | 1.51Å | 1.52Å | |
| C05 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| N06 | C05 | doub | 1.31Å | 1.33Å | Aromatic |
| N07 | N06 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | N07 | sing | 1.35Å | 1.32Å | Aromatic |
| C09 | N07 | sing | 1.47Å | 1.48Å | |
| C10 | C09 | sing | 1.54Å | 1.56Å | |
| C11 | C10 | sing | 1.54Å | 1.39Å | |
| C12 | C11 | sing | 1.55Å | 1.65Å | |
| C13 | C12 | sing | 1.55Å | 1.40Å | |
| C04 | C08 | doub | 1.35Å | 1.36Å | Aromatic |
| C09 | C13 | sing | 1.54Å | 1.59Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | 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 | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| O03 | H031 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 107.2° | 109.4° |
| C01 | C02 | C04 | 108.8° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.7° | 109.5° |
| O03 | C02 | C04 | 112.7° | 109.5° |
| O03 | C02 | H021 | 110.6° | 109.5° |
| C02 | O03 | H031 | 109.5° | 114.0° |
| C02 | C04 | C05 | 127.8° | 126.1° |
| C02 | C04 | C08 | 123.4° | 126.0° |
| C04 | C02 | H021 | 108.8° | 109.5° |
| C04 | C05 | N06 | 107.1° | 108.2° |
| C05 | C04 | C08 | 108.8° | 107.9° |
| C04 | C05 | H051 | 126.5° | 125.9° |
| C05 | N06 | N07 | 107.5° | 108.2° |
| N06 | C05 | H051 | 126.5° | 125.9° |
| N06 | N07 | C08 | 109.5° | 107.9° |
| N06 | N07 | C09 | 132.6° | 126.0° |
| C08 | N07 | C09 | 117.8° | 126.0° |
| N07 | C08 | C04 | 107.1° | 107.7° |
| N07 | C08 | H081 | 126.5° | 126.2° |
| N07 | C09 | C10 | 116.6° | 110.0° |
| N07 | C09 | C13 | 111.9° | 110.0° |
| N07 | C09 | H091 | 108.5° | 110.0° |
| C09 | C10 | C11 | 104.9° | 106.6° |
| C10 | C09 | C13 | 104.4° | 106.6° |
| C09 | C10 | H101 | 110.6° | 110.0° |
| C09 | C10 | H102 | 110.6° | 110.0° |
| C10 | C09 | H091 | 107.6° | 110.1° |
| C10 | C11 | C12 | 108.6° | 104.2° |
| C11 | C10 | H101 | 110.6° | 110.0° |
| C11 | C10 | H102 | 110.6° | 110.0° |
| C10 | C11 | H111 | 109.7° | 110.5° |
| C10 | C11 | H112 | 109.7° | 110.5° |
| C11 | C12 | C13 | 104.2° | 102.7° |
| C12 | C11 | H111 | 109.7° | 110.5° |
| C12 | C11 | H112 | 109.7° | 110.5° |
| C11 | C12 | H122 | 110.8° | 110.7° |
| C11 | C12 | H121 | 110.8° | 110.8° |
| C12 | C13 | C09 | 101.6° | 104.2° |
| C12 | C13 | H132 | 111.4° | 110.5° |
| C12 | C13 | H131 | 111.4° | 110.5° |
| C13 | C12 | H122 | 110.8° | 110.7° |
| C13 | C12 | H121 | 110.8° | 110.7° |
| C04 | C08 | H081 | 126.4° | 126.1° |
| C09 | C13 | H132 | 111.4° | 110.5° |
| C09 | C13 | H131 | 111.4° | 110.6° |
| C13 | C09 | H091 | 107.3° | 110.1° |
| H101 | C10 | H102 | 109.5° | 110.0° |
| H132 | C13 | H131 | 109.5° | 110.4° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 110.5° |
| H122 | C12 | H121 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | C04 | 119.6° | 120.0° |
| C01 | C02 | O03 | H021 | 118.4° | 120.0° |
| C01 | C02 | C04 | H021 | 118.3° | 120.0° |
| C01 | C02 | C04 | C05 | 59.0° | 79.6° |
| C01 | C02 | C04 | C08 | 120.1° | 100.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | O03 | H031 | 180.0° | 59.9° |
| O03 | C02 | C04 | H021 | 123.0° | 120.0° |
| O03 | C02 | C04 | C05 | 59.8° | 40.4° |
| O03 | C02 | C04 | C08 | 121.2° | 140.0° |
| O03 | C02 | C01 | H012 | 180.0° | 180.0° |
| O03 | C02 | C01 | H013 | 60.0° | 60.0° |
| O03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C02 | C04 | C05 | C08 | 179.2° | 179.7° |
| C02 | C04 | C05 | N06 | 179.5° | 179.9° |
| C02 | C04 | C08 | N07 | 178.8° | 180.0° |
| C04 | C02 | C01 | H012 | 57.9° | 60.0° |
| C04 | C02 | C01 | H013 | 62.1° | 60.0° |
| C04 | C02 | C01 | H011 | 177.9° | 180.0° |
| C02 | C04 | C05 | H051 | 0.5° | 0.0° |
| C02 | C04 | C08 | H081 | 1.2° | 0.0° |
| C04 | C02 | O03 | H031 | 60.4° | 180.0° |
| C04 | C05 | N06 | H051 | 180.0° | 180.0° |
| C04 | C05 | N06 | N07 | 0.8° | 0.1° |
| C05 | C04 | C08 | N07 | 0.4° | 0.3° |
| C05 | C04 | C02 | H021 | 177.2° | 160.3° |
| C05 | C04 | C08 | H081 | 179.6° | 179.7° |
| C05 | N06 | N07 | C08 | 1.1° | 0.0° |
| C05 | N06 | N07 | C09 | 178.3° | 179.9° |
| N06 | C05 | C04 | C08 | 0.3° | 0.3° |
| N06 | N07 | C08 | C09 | 177.6° | 179.9° |
| N06 | N07 | C09 | C10 | 50.0° | 94.8° |
| N06 | N07 | C08 | C04 | 0.9° | 0.2° |
| N06 | N07 | C09 | C13 | 70.1° | 148.0° |
| N07 | N06 | C05 | H051 | 179.2° | 179.8° |
| N06 | N07 | C08 | H081 | 179.1° | 179.8° |
| N06 | N07 | C09 | H091 | 171.7° | 26.6° |
| C08 | N07 | C09 | C10 | 126.9° | 85.0° |
| N07 | C08 | C04 | H081 | 180.0° | 180.0° |
| C08 | N07 | C09 | C13 | 112.9° | 32.2° |
| C08 | N07 | C09 | H091 | 5.2° | 153.6° |
| N07 | C09 | C10 | C13 | 124.1° | 119.3° |
| N07 | C09 | C10 | H091 | 122.1° | 121.4° |
| N07 | C09 | C10 | C11 | 150.7° | 119.3° |
| N07 | C09 | C13 | C12 | 167.5° | 95.7° |
| C09 | N07 | C08 | C04 | 178.5° | 180.0° |
| N07 | C09 | C13 | H091 | 118.9° | 121.4° |
| N07 | C09 | C10 | H101 | 90.0° | 121.4° |
| N07 | C09 | C10 | H102 | 31.4° | 0.0° |
| N07 | C09 | C13 | H132 | 73.8° | 23.0° |
| N07 | C09 | C13 | H131 | 48.8° | 145.6° |
| C09 | N07 | C08 | H081 | 1.4° | 0.1° |
| C09 | C10 | C11 | H101 | 119.3° | 119.3° |
| C09 | C10 | C11 | H102 | 119.3° | 119.3° |
| C09 | C10 | C11 | C12 | 4.8° | 23.6° |
| C10 | C09 | C13 | C12 | 40.4° | 23.6° |
| C10 | C09 | C13 | H091 | 114.0° | 119.3° |
| C09 | C10 | H101 | H102 | 122.1° | 121.4° |
| C10 | C09 | C13 | H132 | 159.1° | 142.3° |
| C10 | C09 | C13 | H131 | 78.3° | 95.1° |
| C09 | C10 | C11 | H111 | 115.0° | 95.1° |
| C09 | C10 | C11 | H112 | 124.7° | 142.4° |
| C10 | C11 | C12 | H111 | 119.9° | 118.7° |
| C10 | C11 | C12 | H112 | 119.9° | 118.8° |
| C10 | C11 | C12 | C13 | 21.5° | 37.9° |
| C11 | C10 | C09 | C13 | 26.6° | 0.0° |
| C11 | C10 | H101 | H102 | 122.1° | 121.4° |
| C11 | C10 | C09 | H091 | 87.1° | 119.3° |
| C10 | C11 | H111 | H112 | 120.4° | 122.6° |
| C10 | C11 | C12 | H122 | 97.7° | 80.4° |
| C10 | C11 | C12 | H121 | 140.7° | 156.2° |
| C11 | C12 | C13 | H122 | 119.2° | 118.3° |
| C11 | C12 | C13 | H121 | 119.1° | 118.3° |
| C11 | C12 | C13 | C09 | 36.0° | 37.9° |
| C12 | C11 | C10 | H101 | 124.1° | 142.9° |
| C12 | C11 | C10 | H102 | 114.4° | 95.7° |
| C11 | C12 | C13 | H132 | 154.7° | 156.6° |
| C11 | C12 | C13 | H131 | 82.7° | 80.9° |
| C12 | C11 | H111 | H112 | 120.4° | 122.6° |
| C11 | C12 | H122 | H121 | 122.4° | 123.4° |
| C12 | C13 | C09 | H132 | 118.7° | 118.7° |
| C12 | C13 | C09 | H131 | 118.7° | 118.7° |
| C12 | C13 | H132 | H131 | 123.7° | 122.6° |
| C12 | C13 | C09 | H091 | 73.6° | 142.9° |
| C13 | C12 | C11 | H111 | 141.4° | 80.8° |
| C13 | C12 | C11 | H112 | 98.4° | 156.7° |
| C13 | C12 | H122 | H121 | 122.5° | 123.3° |
| C08 | C04 | C02 | H021 | 1.8° | 20.1° |
| C08 | C04 | C05 | H051 | 179.7° | 179.7° |
| C13 | C09 | C10 | H101 | 145.9° | 119.3° |
| C13 | C09 | C10 | H102 | 92.7° | 119.3° |
| C09 | C13 | H132 | H131 | 123.7° | 122.6° |
| C09 | C13 | C12 | H122 | 83.2° | 80.4° |
| C09 | C13 | C12 | H121 | 155.1° | 156.2° |
| H101 | C10 | C09 | H091 | 32.1° | 0.0° |
| H101 | C10 | C11 | H111 | 4.2° | 24.3° |
| H101 | C10 | C11 | H112 | 116.0° | 98.3° |
| H102 | C10 | C09 | H091 | 153.6° | 121.4° |
| H102 | C10 | C11 | H111 | 125.7° | 145.6° |
| H102 | C10 | C11 | H112 | 5.4° | 23.1° |
| H132 | C13 | C09 | H091 | 45.1° | 98.4° |
| H132 | C13 | C12 | H122 | 35.6° | 38.3° |
| H132 | C13 | C12 | H121 | 86.2° | 85.1° |
| H131 | C13 | C09 | H091 | 167.7° | 24.2° |
| H131 | C13 | C12 | H122 | 158.1° | 160.9° |
| H131 | C13 | C12 | H121 | 36.4° | 37.5° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 60.4° | 60.0° |
| H013 | C01 | C02 | H021 | 179.6° | 180.0° |
| H011 | C01 | C02 | H021 | 59.6° | 60.0° |
| H021 | C02 | O03 | H031 | 61.6° | 60.0° |
| H111 | C11 | C12 | H122 | 22.2° | 161.0° |
| H111 | C11 | C12 | H121 | 99.5° | 37.5° |
| H112 | C11 | C12 | H122 | 142.4° | 38.4° |
| H112 | C11 | C12 | H121 | 20.8° | 85.0° |
