BHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H43 | sing | 1.09Å | 1.11Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C1 | NE | sing | 1.46Å | 1.49Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| NE | CZ | sing | 1.37Å | 1.33Å | |
| NE | HE1 | sing | 0.97Å | 1.02Å | |
| CZ | NH1 | sing | 1.37Å | 1.36Å | |
| CZ | NH2 | doub | 1.30Å | 1.35Å | |
| NH1 | OH | sing | 1.42Å | 1.32Å | |
| NH1 | HH11 | sing | 0.97Å | 1.02Å | |
| NH2 | HH21 | sing | 0.97Å | 1.02Å | |
| OH | HH1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | H41 | 113.5° | 109.5° |
| C3 | C4 | H42 | 110.7° | 109.4° |
| C3 | C4 | H43 | 110.8° | 109.4° |
| C4 | C3 | C2 | 113.5° | 109.5° |
| C4 | C3 | H31 | 110.7° | 109.5° |
| C4 | C3 | H32 | 110.7° | 109.5° |
| H41 | C4 | H42 | 110.6° | 109.5° |
| H41 | C4 | H43 | 110.7° | 109.5° |
| H42 | C4 | H43 | 99.6° | 109.5° |
| C2 | C3 | H31 | 110.7° | 109.4° |
| C2 | C3 | H32 | 110.7° | 109.4° |
| C3 | C2 | C1 | 113.8° | 109.5° |
| C3 | C2 | H21 | 110.6° | 109.4° |
| C3 | C2 | H22 | 110.6° | 109.4° |
| H31 | C3 | H32 | 99.6° | 109.5° |
| C1 | C2 | H21 | 110.6° | 109.5° |
| C1 | C2 | H22 | 110.7° | 109.5° |
| C2 | C1 | NE | 111.3° | 109.5° |
| C2 | C1 | H11 | 111.5° | 109.4° |
| C2 | C1 | H12 | 111.5° | 109.4° |
| H21 | C2 | H22 | 99.7° | 109.5° |
| NE | C1 | H11 | 111.5° | 109.5° |
| NE | C1 | H12 | 111.6° | 109.5° |
| C1 | NE | CZ | 129.1° | 120.1° |
| C1 | NE | HE1 | 105.3° | 120.0° |
| H11 | C1 | H12 | 98.9° | 109.5° |
| CZ | NE | HE1 | 105.4° | 119.9° |
| NE | CZ | NH1 | 121.3° | 120.1° |
| NE | CZ | NH2 | 117.9° | 120.0° |
| NH1 | CZ | NH2 | 120.8° | 120.0° |
| CZ | NH1 | OH | 125.1° | 120.0° |
| CZ | NH1 | HH11 | 106.7° | 120.0° |
| CZ | NH2 | HH21 | 111.6° | 120.0° |
| OH | NH1 | HH11 | 106.7° | 120.0° |
| NH1 | OH | HH1 | 125.1° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | H41 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H43 | 125.3° | 120.0° |
| C3 | C4 | H42 | H43 | 116.7° | 119.9° |
| C4 | C3 | C2 | H31 | 125.3° | 120.0° |
| C4 | C3 | C2 | H32 | 125.2° | 120.0° |
| C4 | C3 | H31 | H32 | 116.6° | 120.0° |
| C4 | C3 | C2 | C1 | 58.0° | 180.0° |
| C4 | C3 | C2 | H21 | 67.3° | 60.0° |
| C4 | C3 | C2 | H22 | 176.7° | 60.0° |
| H41 | C4 | H42 | H43 | 116.5° | 120.0° |
| H41 | C4 | C3 | C2 | 180.0° | 180.0° |
| H41 | C4 | C3 | H31 | 54.7° | 60.0° |
| H41 | C4 | C3 | H32 | 54.8° | 60.0° |
| H42 | C4 | C3 | C2 | 54.8° | 60.0° |
| H42 | C4 | C3 | H31 | 70.5° | 60.0° |
| H42 | C4 | C3 | H32 | 180.0° | 180.0° |
| H43 | C4 | C3 | C2 | 54.7° | 60.0° |
| H43 | C4 | C3 | H31 | 180.0° | 180.0° |
| H43 | C4 | C3 | H32 | 70.5° | 60.0° |
| C2 | C3 | H31 | H32 | 116.6° | 119.9° |
| C3 | C2 | C1 | H21 | 125.3° | 120.0° |
| C3 | C2 | C1 | H22 | 125.2° | 120.0° |
| C3 | C2 | H21 | H22 | 116.4° | 119.9° |
| C3 | C2 | C1 | NE | 64.0° | 180.0° |
| C3 | C2 | C1 | H11 | 61.2° | 60.0° |
| C3 | C2 | C1 | H12 | 170.7° | 60.0° |
| H31 | C3 | C2 | C1 | 176.8° | 60.0° |
| H31 | C3 | C2 | H21 | 57.9° | 180.0° |
| H31 | C3 | C2 | H22 | 51.5° | 60.0° |
| H32 | C3 | C2 | C1 | 67.3° | 60.0° |
| H32 | C3 | C2 | H21 | 167.5° | 60.0° |
| H32 | C3 | C2 | H22 | 58.0° | 180.0° |
| C1 | C2 | H21 | H22 | 116.5° | 120.0° |
| C2 | C1 | NE | H11 | 125.2° | 120.0° |
| C2 | C1 | NE | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H12 | 117.4° | 119.9° |
| C2 | C1 | NE | CZ | 158.7° | 180.0° |
| C2 | C1 | NE | HE1 | 33.4° | 0.0° |
| H21 | C2 | C1 | NE | 170.7° | 60.0° |
| H21 | C2 | C1 | H11 | 64.1° | 180.0° |
| H21 | C2 | C1 | H12 | 45.4° | 60.0° |
| H22 | C2 | C1 | NE | 61.2° | 60.0° |
| H22 | C2 | C1 | H11 | 173.6° | 60.0° |
| H22 | C2 | C1 | H12 | 64.1° | 180.0° |
| NE | C1 | H11 | H12 | 117.5° | 120.1° |
| C1 | NE | CZ | HE1 | 125.2° | 180.0° |
| C1 | NE | CZ | NH1 | 0.2° | 180.0° |
| C1 | NE | CZ | NH2 | 179.2° | 0.0° |
| H11 | C1 | NE | CZ | 33.4° | 60.0° |
| H11 | C1 | NE | HE1 | 91.8° | 120.0° |
| H12 | C1 | NE | CZ | 76.1° | 60.0° |
| H12 | C1 | NE | HE1 | 158.7° | 120.0° |
| NE | CZ | NH1 | NH2 | 179.4° | 180.0° |
| NE | CZ | NH1 | OH | 164.4° | 180.0° |
| NE | CZ | NH1 | HH11 | 70.3° | 0.0° |
| NE | CZ | NH2 | HH21 | 68.2° | 180.0° |
| HE1 | NE | CZ | NH1 | 125.4° | 0.0° |
| HE1 | NE | CZ | NH2 | 54.0° | 180.0° |
| CZ | NH1 | OH | HH11 | 125.3° | 180.0° |
| NH1 | CZ | NH2 | HH21 | 111.2° | 0.0° |
| CZ | NH1 | OH | HH1 | 179.9° | 180.0° |
| NH2 | CZ | NH1 | OH | 15.0° | 0.0° |
| NH2 | CZ | NH1 | HH11 | 110.3° | 180.0° |
| HH11 | NH1 | OH | HH1 | 54.8° | 0.0° |
