BHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BRAI | C13 | sing | 1.97Å | 1.94Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C11 | O11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C10 | N09 | sing | 1.35Å | 1.33Å | |
| N09 | C06 | sing | 1.40Å | 1.33Å | |
| N09 | H09 | sing | 0.97Å | 1.02Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.10Å | |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.10Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.10Å | |
| C03 | N08 | sing | 1.48Å | 1.33Å | |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| N08 | O02 | doub | 1.22Å | 1.42Å | |
| N08 | O01 | sing | 1.22Å | 1.42Å | |
| C04 | C07 | sing | 1.51Å | 1.54Å | |
| C07 | F01 | sing | 1.40Å | 1.33Å | |
| C07 | F02 | sing | 1.40Å | 1.33Å | |
| C07 | F03 | sing | 1.40Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BRAI | C13 | C11 | 110.3° | 109.5° |
| BRAI | C13 | H131 | 111.9° | 109.4° |
| BRAI | C13 | H132 | 111.9° | 109.5° |
| C11 | C13 | H131 | 111.9° | 109.5° |
| C11 | C13 | H132 | 111.9° | 109.5° |
| C13 | C11 | O11 | 108.8° | 109.5° |
| C13 | C11 | C12 | 110.0° | 109.5° |
| C13 | C11 | C10 | 110.0° | 109.5° |
| H131 | C13 | H132 | 98.5° | 109.5° |
| O11 | C11 | C12 | 110.1° | 109.5° |
| O11 | C11 | C10 | 108.9° | 109.5° |
| C11 | O11 | H11 | 108.7° | 106.8° |
| C12 | C11 | C10 | 109.0° | 109.5° |
| C11 | C12 | H121 | 110.0° | 109.4° |
| C11 | C12 | H122 | 112.0° | 109.5° |
| C11 | C12 | H123 | 112.0° | 109.5° |
| C11 | C10 | O10 | 120.6° | 120.0° |
| C11 | C10 | N09 | 114.4° | 120.0° |
| H121 | C12 | H122 | 112.0° | 109.4° |
| H121 | C12 | H123 | 111.9° | 109.5° |
| H122 | C12 | H123 | 98.5° | 109.5° |
| O10 | C10 | N09 | 124.9° | 120.0° |
| C10 | N09 | C06 | 125.4° | 120.0° |
| C10 | N09 | H09 | 117.2° | 120.0° |
| C06 | N09 | H09 | 117.3° | 120.0° |
| N09 | C06 | C05 | 123.0° | 120.1° |
| N09 | C06 | C01 | 118.2° | 120.1° |
| C05 | C06 | C01 | 118.8° | 119.9° |
| C06 | C05 | C04 | 122.4° | 120.0° |
| C06 | C05 | H05 | 118.7° | 120.0° |
| C06 | C01 | C02 | 119.6° | 119.9° |
| C06 | C01 | H01 | 120.2° | 120.0° |
| C04 | C05 | H05 | 119.0° | 120.0° |
| C05 | C04 | C03 | 118.1° | 120.1° |
| C05 | C04 | C07 | 118.6° | 120.0° |
| C02 | C01 | H01 | 120.2° | 120.1° |
| C01 | C02 | C03 | 121.3° | 120.1° |
| C01 | C02 | H02 | 119.3° | 120.0° |
| C03 | C02 | H02 | 119.4° | 119.9° |
| C02 | C03 | N08 | 116.2° | 120.0° |
| C02 | C03 | C04 | 119.9° | 120.1° |
| N08 | C03 | C04 | 123.9° | 119.9° |
| C03 | N08 | O02 | 123.2° | 120.0° |
| C03 | N08 | O01 | 119.3° | 120.0° |
| C03 | C04 | C07 | 123.2° | 119.9° |
| O02 | N08 | O01 | 117.2° | 120.0° |
| C04 | C07 | F01 | 110.0° | 109.5° |
| C04 | C07 | F02 | 112.7° | 109.5° |
| C04 | C07 | F03 | 112.3° | 109.5° |
| F01 | C07 | F02 | 108.7° | 109.4° |
| F01 | C07 | F03 | 107.5° | 109.5° |
| F02 | C07 | F03 | 105.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BRAI | C13 | C11 | H131 | 125.2° | 120.0° |
| BRAI | C13 | C11 | H132 | 125.3° | 120.0° |
| BRAI | C13 | H131 | H132 | 117.9° | 120.0° |
| BRAI | C13 | C11 | O11 | 57.0° | 55.0° |
| BRAI | C13 | C11 | C12 | 177.7° | 65.0° |
| BRAI | C13 | C11 | C10 | 62.2° | 175.0° |
| C11 | C13 | H131 | H132 | 117.8° | 120.0° |
| C13 | C11 | O11 | C12 | 120.6° | 120.0° |
| C13 | C11 | O11 | C10 | 119.9° | 120.0° |
| C13 | C11 | C12 | C10 | 120.7° | 120.0° |
| C13 | C11 | O11 | H11 | 180.0° | 60.0° |
| C13 | C11 | C12 | H121 | 180.0° | 60.0° |
| C13 | C11 | C12 | H122 | 54.8° | 60.0° |
| C13 | C11 | C12 | H123 | 54.8° | 180.0° |
| C13 | C11 | C10 | O10 | 68.0° | 25.0° |
| C13 | C11 | C10 | N09 | 109.8° | 155.1° |
| H131 | C13 | C11 | O11 | 68.2° | 65.0° |
| H131 | C13 | C11 | C12 | 52.5° | 175.0° |
| H131 | C13 | C11 | C10 | 172.6° | 55.0° |
| H132 | C13 | C11 | O11 | 177.7° | 175.0° |
| H132 | C13 | C11 | C12 | 57.0° | 55.0° |
| H132 | C13 | C11 | C10 | 63.1° | 65.0° |
| O11 | C11 | C12 | C10 | 119.4° | 120.0° |
| O11 | C11 | C12 | H121 | 60.2° | 60.0° |
| O11 | C11 | C12 | H122 | 65.1° | 180.0° |
| O11 | C11 | C12 | H123 | 174.7° | 60.0° |
| O11 | C11 | C10 | O10 | 172.9° | 145.0° |
| O11 | C11 | C10 | N09 | 9.3° | 35.0° |
| C12 | C11 | O11 | H11 | 59.3° | 180.0° |
| C11 | C12 | H121 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H123 | 125.2° | 120.0° |
| C11 | C12 | H122 | H123 | 118.0° | 120.0° |
| C12 | C11 | C10 | O10 | 52.6° | 95.0° |
| C12 | C11 | C10 | N09 | 129.5° | 84.9° |
| C10 | C11 | O11 | H11 | 60.2° | 60.0° |
| C10 | C11 | C12 | H121 | 59.3° | 180.0° |
| C10 | C11 | C12 | H122 | 175.4° | 60.0° |
| C10 | C11 | C12 | H123 | 65.9° | 60.0° |
| C11 | C10 | O10 | N09 | 177.6° | 179.9° |
| C11 | C10 | N09 | C06 | 179.6° | 174.5° |
| C11 | C10 | N09 | H09 | 0.4° | 5.6° |
| H121 | C12 | H122 | H123 | 117.9° | 120.0° |
| O10 | C10 | N09 | C06 | 2.7° | 5.4° |
| O10 | C10 | N09 | H09 | 177.4° | 174.5° |
| C10 | N09 | C06 | H09 | 180.0° | 179.9° |
| C10 | N09 | C06 | C05 | 2.3° | 146.3° |
| C10 | N09 | C06 | C01 | 179.1° | 33.4° |
| N09 | C06 | C05 | C01 | 178.6° | 179.8° |
| N09 | C06 | C05 | C04 | 178.9° | 179.7° |
| N09 | C06 | C05 | H05 | 1.1° | 0.3° |
| N09 | C06 | C01 | C02 | 179.5° | 180.0° |
| N09 | C06 | C01 | H01 | 0.5° | 0.1° |
| H09 | N09 | C06 | C05 | 177.7° | 33.6° |
| H09 | N09 | C06 | C01 | 0.9° | 146.7° |
| C06 | C05 | C04 | H05 | 180.0° | 179.4° |
| C05 | C06 | C01 | C02 | 0.8° | 0.2° |
| C05 | C06 | C01 | H01 | 179.1° | 179.7° |
| C06 | C05 | C04 | C03 | 1.0° | 0.6° |
| C06 | C05 | C04 | C07 | 175.1° | 179.7° |
| C01 | C06 | C05 | C04 | 0.3° | 0.6° |
| C01 | C06 | C05 | H05 | 179.7° | 179.9° |
| C06 | C01 | C02 | H01 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 0.0° | 0.1° |
| C06 | C01 | C02 | H02 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 1.7° | 0.3° |
| C05 | C04 | C03 | N08 | 177.0° | 179.7° |
| C05 | C04 | C03 | C07 | 175.9° | 179.7° |
| C05 | C04 | C07 | F01 | 108.2° | 0.3° |
| C05 | C04 | C07 | F02 | 130.3° | 120.3° |
| C05 | C04 | C07 | F03 | 11.5° | 119.7° |
| H05 | C05 | C04 | C03 | 179.1° | 180.0° |
| H05 | C05 | C04 | C07 | 4.8° | 0.3° |
| C01 | C02 | C03 | H02 | 179.9° | 179.9° |
| C01 | C02 | C03 | N08 | 177.6° | 179.9° |
| C01 | C02 | C03 | C04 | 1.3° | 0.0° |
| H01 | C01 | C02 | C03 | 179.9° | 180.0° |
| H01 | C01 | C02 | H02 | 0.0° | 0.1° |
| C02 | C03 | N08 | C04 | 178.8° | 180.0° |
| C02 | C03 | N08 | O02 | 172.3° | 0.0° |
| C02 | C03 | N08 | O01 | 1.9° | 180.0° |
| C02 | C03 | C04 | C07 | 174.2° | 180.0° |
| H02 | C02 | C03 | N08 | 2.5° | 0.1° |
| H02 | C02 | C03 | C04 | 178.7° | 179.9° |
| C03 | N08 | O02 | O01 | 174.3° | 180.0° |
| N08 | C03 | C04 | C07 | 7.1° | 0.0° |
| C04 | C03 | N08 | O02 | 6.5° | 180.0° |
| C04 | C03 | N08 | O01 | 179.3° | 0.0° |
| C03 | C04 | C07 | F01 | 75.9° | 180.0° |
| C03 | C04 | C07 | F02 | 45.6° | 60.0° |
| C03 | C04 | C07 | F03 | 164.4° | 60.0° |
| C04 | C07 | F01 | F02 | 123.8° | 120.0° |
| C04 | C07 | F01 | F03 | 122.6° | 120.0° |
| C04 | C07 | F02 | F03 | 122.8° | 120.0° |
| F01 | C07 | F02 | F03 | 115.0° | 119.9° |
