BHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C6 | sing | 1.40Å | 1.52Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å | |
| C6 | C1 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | C9 | sing | 1.51Å | 1.53Å | |
| C3 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C41 | sing | 1.41Å | 1.44Å | Aromatic |
| N3 | C8 | doub | 1.31Å | 1.29Å | Aromatic |
| C8 | N2 | sing | 1.37Å | 1.30Å | |
| C8 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | C41 | sing | 1.47Å | 1.53Å | Aromatic |
| C41 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C9 | S1 | sing | 1.81Å | 1.82Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| S1 | C16 | sing | 1.81Å | 1.82Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | N18 | sing | 1.47Å | 1.48Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| N18 | C20 | sing | 1.47Å | 1.48Å | |
| N18 | C19 | sing | 1.47Å | 1.48Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N4 | HN41 | 108.6° | 120.0° |
| C6 | N4 | HN42 | 119.4° | 120.1° |
| N4 | C6 | C1 | 119.4° | 119.8° |
| N4 | C6 | C5 | 120.1° | 119.8° |
| HN41 | N4 | HN42 | 108.7° | 119.9° |
| C1 | C6 | C5 | 120.5° | 120.4° |
| C6 | C1 | C2 | 120.6° | 120.9° |
| C6 | C1 | H1 | 119.7° | 119.5° |
| C6 | C5 | C41 | 119.2° | 119.3° |
| C6 | C5 | H5 | 120.4° | 120.4° |
| C2 | C1 | H1 | 119.7° | 119.6° |
| C1 | C2 | C3 | 119.4° | 119.9° |
| C1 | C2 | C9 | 119.3° | 120.0° |
| C3 | C2 | C9 | 121.3° | 120.1° |
| C2 | C3 | N3 | 121.8° | 121.5° |
| C2 | C3 | C41 | 119.6° | 119.5° |
| C2 | C9 | S1 | 108.6° | 109.5° |
| C2 | C9 | H91 | 112.5° | 109.5° |
| C2 | C9 | H92 | 112.5° | 109.5° |
| N3 | C3 | C41 | 118.5° | 119.0° |
| C3 | N3 | C8 | 123.8° | 121.5° |
| C3 | C41 | C7 | 114.9° | 118.2° |
| C3 | C41 | C5 | 120.7° | 119.9° |
| N3 | C8 | N2 | 121.6° | 118.4° |
| N3 | C8 | N1 | 122.1° | 123.1° |
| N2 | C8 | N1 | 116.3° | 118.5° |
| C8 | N2 | HN21 | 107.9° | 120.0° |
| C8 | N2 | HN22 | 121.6° | 119.9° |
| C8 | N1 | C7 | 122.8° | 120.6° |
| C8 | N1 | HN1 | 118.5° | 119.7° |
| HN21 | N2 | HN22 | 107.9° | 120.1° |
| C7 | N1 | HN1 | 118.7° | 119.7° |
| N1 | C7 | O1 | 122.3° | 121.3° |
| N1 | C7 | C41 | 117.9° | 117.5° |
| O1 | C7 | C41 | 119.9° | 121.2° |
| C7 | C41 | C5 | 124.4° | 121.8° |
| C41 | C5 | H5 | 120.4° | 120.3° |
| S1 | C9 | H91 | 112.5° | 109.5° |
| S1 | C9 | H92 | 112.5° | 109.5° |
| C9 | S1 | C16 | 95.9° | 100.1° |
| H91 | C9 | H92 | 97.9° | 109.4° |
| S1 | C16 | C17 | 111.6° | 109.5° |
| S1 | C16 | H161 | 111.4° | 109.4° |
| S1 | C16 | H162 | 111.4° | 109.4° |
| C17 | C16 | H161 | 111.4° | 109.5° |
| C17 | C16 | H162 | 111.4° | 109.5° |
| C16 | C17 | N18 | 111.2° | 109.5° |
| C16 | C17 | H171 | 111.6° | 109.5° |
| C16 | C17 | H172 | 111.6° | 109.5° |
| H161 | C16 | H162 | 99.0° | 109.4° |
| N18 | C17 | H171 | 111.6° | 109.4° |
| N18 | C17 | H172 | 111.5° | 109.4° |
| C17 | N18 | C20 | 110.1° | 106.7° |
| C17 | N18 | C19 | 111.7° | 106.7° |
| H171 | C17 | H172 | 98.8° | 109.4° |
| C20 | N18 | C19 | 109.9° | 106.8° |
| N18 | C20 | H201 | 112.0° | 109.5° |
| N18 | C20 | H202 | 110.1° | 109.5° |
| N18 | C20 | H203 | 112.0° | 109.4° |
| N18 | C19 | H191 | 111.4° | 109.5° |
| N18 | C19 | H192 | 111.7° | 109.4° |
| N18 | C19 | H193 | 111.4° | 109.5° |
| H201 | C20 | H202 | 112.0° | 109.5° |
| H201 | C20 | H203 | 98.4° | 109.5° |
| H202 | C20 | H203 | 112.0° | 109.5° |
| H191 | C19 | H192 | 111.4° | 109.5° |
| H191 | C19 | H193 | 99.0° | 109.5° |
| H192 | C19 | H193 | 111.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N4 | HN41 | HN42 | 131.4° | 180.0° |
| N4 | C6 | C1 | C5 | 180.0° | 179.9° |
| N4 | C6 | C1 | C2 | 180.0° | 180.0° |
| N4 | C6 | C1 | H1 | 0.0° | 0.1° |
| N4 | C6 | C5 | C41 | 179.9° | 180.0° |
| N4 | C6 | C5 | H5 | 0.1° | 0.1° |
| HN41 | N4 | C6 | C1 | 54.7° | 179.9° |
| HN41 | N4 | C6 | C5 | 125.3° | 0.0° |
| HN42 | N4 | C6 | C1 | 180.0° | 0.0° |
| HN42 | N4 | C6 | C5 | 0.0° | 179.9° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | C9 | 179.7° | 180.0° |
| C1 | C6 | C5 | C41 | 0.1° | 0.1° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.1° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| C6 | C5 | C41 | C3 | 0.1° | 0.3° |
| C6 | C5 | C41 | C7 | 180.0° | 179.9° |
| C6 | C5 | C41 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | C9 | 179.8° | 179.7° |
| C1 | C2 | C3 | N3 | 179.8° | 179.7° |
| C1 | C2 | C3 | C41 | 0.3° | 0.5° |
| C1 | C2 | C9 | S1 | 100.1° | 90.0° |
| C1 | C2 | C9 | H91 | 134.7° | 30.0° |
| C1 | C2 | C9 | H92 | 25.2° | 149.9° |
| H1 | C1 | C2 | C3 | 179.9° | 179.8° |
| H1 | C1 | C2 | C9 | 0.3° | 0.0° |
| C2 | C3 | N3 | C41 | 179.9° | 179.2° |
| C2 | C3 | N3 | C8 | 180.0° | 179.7° |
| C2 | C3 | C41 | C7 | 179.9° | 179.7° |
| C2 | C3 | C41 | C5 | 0.2° | 0.5° |
| C3 | C2 | C9 | S1 | 80.1° | 90.3° |
| C3 | C2 | C9 | H91 | 45.1° | 149.7° |
| C3 | C2 | C9 | H92 | 154.7° | 29.8° |
| C9 | C2 | C3 | N3 | 0.4° | 0.6° |
| C9 | C2 | C3 | C41 | 179.6° | 179.8° |
| C2 | C9 | S1 | H91 | 125.3° | 120.0° |
| C2 | C9 | S1 | H92 | 125.3° | 120.0° |
| C2 | C9 | H91 | H92 | 118.5° | 120.0° |
| C2 | C9 | S1 | C16 | 132.2° | 180.0° |
| C3 | N3 | C8 | N2 | 179.8° | 179.7° |
| C3 | N3 | C8 | N1 | 0.2° | 0.2° |
| N3 | C3 | C41 | C7 | 0.1° | 0.5° |
| N3 | C3 | C41 | C5 | 179.8° | 179.7° |
| C41 | C3 | N3 | C8 | 0.1° | 0.5° |
| C3 | C41 | C7 | N1 | 0.1° | 0.3° |
| C3 | C41 | C7 | O1 | 179.9° | 179.8° |
| C3 | C41 | C7 | C5 | 179.9° | 179.8° |
| C3 | C41 | C5 | H5 | 180.0° | 179.8° |
| N3 | C8 | N2 | N1 | 180.0° | 179.9° |
| N3 | C8 | N2 | HN21 | 54.8° | 0.1° |
| N3 | C8 | N2 | HN22 | 180.0° | 180.0° |
| N3 | C8 | N1 | C7 | 0.2° | 0.0° |
| N3 | C8 | N1 | HN1 | 179.8° | 180.0° |
| C8 | N2 | HN21 | HN22 | 133.0° | 179.9° |
| N2 | C8 | N1 | C7 | 179.8° | 180.0° |
| N2 | C8 | N1 | HN1 | 0.2° | 0.0° |
| N1 | C8 | N2 | HN21 | 125.2° | 180.0° |
| N1 | C8 | N2 | HN22 | 0.0° | 0.1° |
| C8 | N1 | C7 | HN1 | 180.0° | 180.0° |
| C8 | N1 | C7 | O1 | 180.0° | 179.9° |
| C8 | N1 | C7 | C41 | 0.0° | 0.0° |
| N1 | C7 | O1 | C41 | 180.0° | 180.0° |
| N1 | C7 | C41 | C5 | 179.8° | 180.0° |
| HN1 | N1 | C7 | O1 | 0.0° | 0.0° |
| HN1 | N1 | C7 | C41 | 180.0° | 180.0° |
| O1 | C7 | C41 | C5 | 0.2° | 0.0° |
| C7 | C41 | C5 | H5 | 0.1° | 0.0° |
| S1 | C9 | H91 | H92 | 118.4° | 120.0° |
| C9 | S1 | C16 | C17 | 71.1° | 180.0° |
| C9 | S1 | C16 | H161 | 163.6° | 60.0° |
| C9 | S1 | C16 | H162 | 54.1° | 59.9° |
| H91 | C9 | S1 | C16 | 102.5° | 60.0° |
| H92 | C9 | S1 | C16 | 7.0° | 60.0° |
| S1 | C16 | C17 | H161 | 125.2° | 120.0° |
| S1 | C16 | C17 | H162 | 125.2° | 120.0° |
| S1 | C16 | H161 | H162 | 117.3° | 119.9° |
| S1 | C16 | C17 | N18 | 174.7° | 180.0° |
| S1 | C16 | C17 | H171 | 49.4° | 60.0° |
| S1 | C16 | C17 | H172 | 60.0° | 60.0° |
| C17 | C16 | H161 | H162 | 117.3° | 120.0° |
| C16 | C17 | N18 | H171 | 125.3° | 120.0° |
| C16 | C17 | N18 | H172 | 125.3° | 120.1° |
| C16 | C17 | H171 | H172 | 117.5° | 120.0° |
| C16 | C17 | N18 | C20 | 161.9° | 180.0° |
| C16 | C17 | N18 | C19 | 75.7° | 66.2° |
| H161 | C16 | C17 | N18 | 60.0° | 60.0° |
| H161 | C16 | C17 | H171 | 174.7° | 180.0° |
| H161 | C16 | C17 | H172 | 65.2° | 60.0° |
| H162 | C16 | C17 | N18 | 49.5° | 60.0° |
| H162 | C16 | C17 | H171 | 75.8° | 60.0° |
| H162 | C16 | C17 | H172 | 174.7° | 180.0° |
| N18 | C17 | H171 | H172 | 117.5° | 119.9° |
| C17 | N18 | C20 | C19 | 123.5° | 113.8° |
| C17 | N18 | C20 | H201 | 54.7° | 180.0° |
| C17 | N18 | C20 | H202 | 180.0° | 59.9° |
| C17 | N18 | C20 | H203 | 54.7° | 60.0° |
| C17 | N18 | C19 | H191 | 54.7° | 66.2° |
| C17 | N18 | C19 | H192 | 180.0° | 173.8° |
| C17 | N18 | C19 | H193 | 54.7° | 53.9° |
| H171 | C17 | N18 | C20 | 36.6° | 60.0° |
| H171 | C17 | N18 | C19 | 159.0° | 53.9° |
| H172 | C17 | N18 | C20 | 72.9° | 59.9° |
| H172 | C17 | N18 | C19 | 49.5° | 173.8° |
| N18 | C20 | H201 | H202 | 124.2° | 120.1° |
| N18 | C20 | H201 | H203 | 117.9° | 119.9° |
| N18 | C20 | H202 | H203 | 125.3° | 119.9° |
| C20 | N18 | C19 | H191 | 67.8° | 180.0° |
| C20 | N18 | C19 | H192 | 57.5° | 60.0° |
| C20 | N18 | C19 | H193 | 177.3° | 60.0° |
| C19 | N18 | C20 | H201 | 178.2° | 66.2° |
| C19 | N18 | C20 | H202 | 56.5° | 173.7° |
| C19 | N18 | C20 | H203 | 68.8° | 53.8° |
| N18 | C19 | H191 | H192 | 125.4° | 119.9° |
| N18 | C19 | H191 | H193 | 117.3° | 120.1° |
| N18 | C19 | H192 | H193 | 125.3° | 120.0° |
| H201 | C20 | H202 | H203 | 109.4° | 120.1° |
| H191 | C19 | H192 | H193 | 109.5° | 120.0° |
