BBH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| C1 | S9 | sing | 1.76Å | 1.79Å | |
| C2 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | HC21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.46Å | Aromatic |
| C3 | HC31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.46Å | Aromatic |
| C4 | O7 | sing | 1.36Å | 1.33Å | |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | HC51 | sing | 1.08Å | 1.10Å | |
| C6 | HC61 | sing | 1.08Å | 1.10Å | |
| O7 | C8 | sing | 1.43Å | 1.34Å | |
| C8 | HC81 | sing | 1.09Å | 1.11Å | |
| C8 | HC82 | sing | 1.09Å | 1.11Å | |
| C8 | HC83 | sing | 1.09Å | 1.11Å | |
| S9 | O10 | doub | 1.42Å | 1.72Å | |
| S9 | O11 | doub | 1.42Å | 1.73Å | |
| S9 | N12 | sing | 1.66Å | 1.76Å | |
| N12 | C13 | sing | 1.47Å | 1.48Å | |
| N12 | C17 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C13 | C | sing | 1.51Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.50Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | N16 | sing | 1.33Å | 1.33Å | |
| C15 | O18 | doub | 1.21Å | 1.23Å | |
| N16 | C17 | sing | 1.46Å | 1.48Å | |
| N16 | C7 | sing | 1.46Å | 1.48Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C | NA | sing | 1.35Å | 1.33Å | |
| C | OB | doub | 1.21Å | 1.24Å | |
| NA | OA | sing | 1.42Å | 1.46Å | |
| NA | HNA | sing | 0.97Å | 1.02Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| C7 | C11 | sing | 1.51Å | 1.50Å | |
| C7 | HC71 | sing | 1.09Å | 1.12Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | doub | 1.38Å | 1.45Å | Aromatic |
| C9 | C18 | sing | 1.38Å | 1.46Å | Aromatic |
| C9 | HC91 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 1.46Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.45Å | Aromatic |
| C12 | C16 | sing | 1.38Å | 1.46Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C16 | C18 | doub | 1.38Å | 1.46Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 128.3° | 120.1° |
| C2 | C1 | S9 | 117.1° | 119.9° |
| C1 | C2 | C3 | 115.0° | 120.1° |
| C1 | C2 | HC21 | 122.6° | 120.0° |
| C6 | C1 | S9 | 114.6° | 120.0° |
| C1 | C6 | C5 | 115.8° | 120.1° |
| C1 | C6 | HC61 | 122.2° | 119.9° |
| C1 | S9 | O10 | 107.4° | 105.8° |
| C1 | S9 | O11 | 111.3° | 105.7° |
| C1 | S9 | N12 | 105.6° | 107.4° |
| C3 | C2 | HC21 | 122.4° | 119.9° |
| C2 | C3 | C4 | 118.5° | 119.9° |
| C2 | C3 | HC31 | 120.3° | 120.1° |
| C4 | C3 | HC31 | 121.2° | 120.0° |
| C3 | C4 | C5 | 124.8° | 119.9° |
| C3 | C4 | O7 | 119.9° | 120.1° |
| C5 | C4 | O7 | 115.3° | 120.0° |
| C4 | C5 | C6 | 117.6° | 119.9° |
| C4 | C5 | HC51 | 121.7° | 120.0° |
| C4 | O7 | C8 | 129.3° | 106.8° |
| C6 | C5 | HC51 | 120.7° | 120.1° |
| C5 | C6 | HC61 | 122.0° | 120.0° |
| O7 | C8 | HC81 | 129.3° | 109.5° |
| O7 | C8 | HC82 | 105.3° | 109.4° |
| O7 | C8 | HC83 | 105.2° | 109.4° |
| HC81 | C8 | HC82 | 105.3° | 109.5° |
| HC81 | C8 | HC83 | 105.3° | 109.5° |
| HC82 | C8 | HC83 | 104.0° | 109.5° |
| O10 | S9 | O11 | 110.3° | 125.4° |
| O10 | S9 | N12 | 110.4° | 105.8° |
| O11 | S9 | N12 | 111.6° | 105.8° |
| S9 | N12 | C13 | 116.8° | 121.2° |
| S9 | N12 | C17 | 113.3° | 121.1° |
| C13 | N12 | C17 | 120.9° | 117.6° |
| N12 | C13 | C14 | 108.1° | 107.6° |
| N12 | C13 | C | 110.3° | 109.8° |
| N12 | C13 | H131 | 110.1° | 110.1° |
| N12 | C17 | N16 | 112.2° | 109.6° |
| N12 | C17 | H171 | 111.2° | 109.5° |
| N12 | C17 | H172 | 111.2° | 109.5° |
| C14 | C13 | C | 110.1° | 109.8° |
| C14 | C13 | H131 | 110.3° | 109.8° |
| C13 | C14 | C15 | 112.0° | 110.1° |
| C13 | C14 | H141 | 111.3° | 109.5° |
| C13 | C14 | H142 | 111.2° | 109.3° |
| C | C13 | H131 | 108.0° | 109.7° |
| C13 | C | NA | 118.5° | 120.0° |
| C13 | C | OB | 122.3° | 119.9° |
| C15 | C14 | H141 | 111.3° | 109.4° |
| C15 | C14 | H142 | 111.3° | 109.3° |
| C14 | C15 | N16 | 117.4° | 124.0° |
| C14 | C15 | O18 | 122.3° | 118.0° |
| H141 | C14 | H142 | 99.1° | 109.3° |
| N16 | C15 | O18 | 120.3° | 118.0° |
| C15 | N16 | C17 | 118.4° | 123.7° |
| C15 | N16 | C7 | 117.3° | 118.2° |
| C17 | N16 | C7 | 124.2° | 118.2° |
| N16 | C17 | H171 | 111.2° | 109.4° |
| N16 | C17 | H172 | 111.2° | 109.4° |
| N16 | C7 | C11 | 113.7° | 109.5° |
| N16 | C7 | HC71 | 110.6° | 109.5° |
| N16 | C7 | HC72 | 110.6° | 109.5° |
| H171 | C17 | H172 | 99.2° | 109.4° |
| NA | C | OB | 119.2° | 120.0° |
| C | NA | OA | 117.3° | 120.0° |
| C | NA | HNA | 117.1° | 120.0° |
| OA | NA | HNA | 125.6° | 120.0° |
| NA | OA | HOA | 117.3° | 106.8° |
| C11 | C7 | HC71 | 110.6° | 109.4° |
| C11 | C7 | HC72 | 110.7° | 109.5° |
| C7 | C11 | C10 | 117.7° | 120.1° |
| C7 | C11 | C12 | 118.9° | 119.9° |
| HC71 | C7 | HC72 | 99.6° | 109.5° |
| C10 | C9 | C18 | 117.9° | 120.0° |
| C10 | C9 | HC91 | 120.9° | 120.0° |
| C9 | C10 | C11 | 119.0° | 120.0° |
| C9 | C10 | H101 | 120.4° | 120.0° |
| C18 | C9 | HC91 | 121.3° | 120.0° |
| C9 | C18 | C16 | 122.9° | 120.0° |
| C9 | C18 | H181 | 118.7° | 120.0° |
| C11 | C10 | H101 | 120.6° | 120.0° |
| C10 | C11 | C12 | 123.3° | 120.0° |
| C11 | C12 | C16 | 117.5° | 120.0° |
| C11 | C12 | H121 | 121.2° | 120.0° |
| C16 | C12 | H121 | 121.3° | 120.0° |
| C12 | C16 | C18 | 119.3° | 119.9° |
| C12 | C16 | H161 | 120.3° | 120.0° |
| C18 | C16 | H161 | 120.3° | 120.0° |
| C16 | C18 | H181 | 118.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S9 | 178.8° | 180.0° |
| C1 | C2 | C3 | HC21 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C1 | C2 | C3 | HC31 | 179.2° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.3° |
| C2 | C1 | C6 | HC61 | 179.5° | 180.0° |
| C2 | C1 | S9 | O10 | 167.3° | 157.4° |
| C2 | C1 | S9 | O11 | 46.5° | 22.6° |
| C2 | C1 | S9 | N12 | 74.8° | 90.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | HC21 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.6° |
| C1 | C6 | C5 | HC61 | 180.0° | 179.7° |
| C1 | C6 | C5 | HC51 | 179.7° | 180.0° |
| C6 | C1 | S9 | O10 | 13.7° | 22.6° |
| C6 | C1 | S9 | O11 | 134.5° | 157.4° |
| C6 | C1 | S9 | N12 | 104.1° | 90.0° |
| S9 | C1 | C2 | C3 | 178.7° | 180.0° |
| S9 | C1 | C2 | HC21 | 1.3° | 0.0° |
| S9 | C1 | C6 | C5 | 179.3° | 179.7° |
| S9 | C1 | C6 | HC61 | 0.7° | 0.1° |
| C1 | S9 | O10 | O11 | 121.5° | 123.1° |
| C1 | S9 | O10 | N12 | 114.7° | 113.8° |
| C1 | S9 | O11 | N12 | 117.8° | 113.7° |
| C1 | S9 | N12 | C13 | 100.3° | 96.5° |
| C1 | S9 | N12 | C17 | 112.2° | 83.9° |
| C2 | C3 | C4 | HC31 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.3° |
| C2 | C3 | C4 | O7 | 175.6° | 180.0° |
| HC21 | C2 | C3 | C4 | 179.2° | 180.0° |
| HC21 | C2 | C3 | HC31 | 0.8° | 0.0° |
| C3 | C4 | C5 | O7 | 176.7° | 179.8° |
| C3 | C4 | C5 | C6 | 0.4° | 0.6° |
| C3 | C4 | C5 | HC51 | 179.6° | 180.0° |
| C3 | C4 | O7 | C8 | 15.6° | 180.0° |
| HC31 | C3 | C4 | C5 | 179.1° | 179.8° |
| HC31 | C3 | C4 | O7 | 4.4° | 0.0° |
| C4 | C5 | C6 | HC51 | 180.0° | 179.4° |
| C4 | C5 | C6 | HC61 | 179.7° | 179.7° |
| C5 | C4 | O7 | C8 | 161.3° | 0.3° |
| O7 | C4 | C5 | C6 | 176.3° | 179.7° |
| O7 | C4 | C5 | HC51 | 3.7° | 0.3° |
| C4 | O7 | C8 | HC81 | 180.0° | 179.9° |
| C4 | O7 | C8 | HC82 | 54.8° | 60.0° |
| C4 | O7 | C8 | HC83 | 54.8° | 60.0° |
| HC51 | C5 | C6 | HC61 | 0.3° | 0.3° |
| O7 | C8 | HC81 | HC82 | 125.2° | 120.0° |
| O7 | C8 | HC81 | HC83 | 125.2° | 119.9° |
| O7 | C8 | HC82 | HC83 | 110.4° | 119.9° |
| HC81 | C8 | HC82 | HC83 | 110.5° | 120.0° |
| O10 | S9 | O11 | N12 | 123.1° | 123.1° |
| O10 | S9 | N12 | C13 | 15.6° | 150.9° |
| O10 | S9 | N12 | C17 | 132.0° | 28.8° |
| O11 | S9 | N12 | C13 | 138.6° | 16.1° |
| O11 | S9 | N12 | C17 | 8.9° | 163.6° |
| S9 | N12 | C13 | C17 | 144.9° | 179.7° |
| S9 | N12 | C13 | C14 | 156.2° | 118.4° |
| S9 | N12 | C13 | C | 83.4° | 1.1° |
| S9 | N12 | C13 | H131 | 35.7° | 122.0° |
| S9 | N12 | C17 | N16 | 113.6° | 135.7° |
| S9 | N12 | C17 | H171 | 121.1° | 15.7° |
| S9 | N12 | C17 | H172 | 11.7° | 104.3° |
| N12 | C13 | C14 | C | 120.5° | 119.5° |
| N12 | C13 | C14 | H131 | 120.4° | 119.8° |
| N12 | C13 | C | H131 | 120.4° | 121.1° |
| N12 | C13 | C14 | C15 | 49.6° | 45.2° |
| N12 | C13 | C14 | H141 | 174.9° | 75.0° |
| N12 | C13 | C14 | H142 | 75.7° | 165.3° |
| C13 | N12 | C17 | N16 | 32.5° | 44.6° |
| C13 | N12 | C17 | H171 | 92.8° | 164.7° |
| C13 | N12 | C17 | H172 | 157.7° | 75.4° |
| N12 | C13 | C | NA | 107.9° | 105.1° |
| N12 | C13 | C | OB | 69.8° | 75.0° |
| C17 | N12 | C13 | C14 | 11.3° | 62.0° |
| C17 | N12 | C13 | C | 131.7° | 178.5° |
| C17 | N12 | C13 | H131 | 109.2° | 57.7° |
| N12 | C17 | N16 | C15 | 39.9° | 13.8° |
| N12 | C17 | N16 | H171 | 125.2° | 120.0° |
| N12 | C17 | N16 | H172 | 125.2° | 120.1° |
| N12 | C17 | N16 | C7 | 141.6° | 166.2° |
| N12 | C17 | H171 | H172 | 117.1° | 120.0° |
| C14 | C13 | C | H131 | 120.5° | 120.8° |
| C13 | C14 | C15 | H141 | 125.2° | 120.4° |
| C13 | C14 | C15 | H142 | 125.3° | 120.1° |
| C13 | C14 | H141 | H142 | 117.1° | 119.7° |
| C13 | C14 | C15 | N16 | 46.2° | 20.5° |
| C13 | C14 | C15 | O18 | 134.7° | 159.5° |
| C14 | C13 | C | NA | 132.9° | 136.8° |
| C14 | C13 | C | OB | 49.3° | 43.2° |
| C | C13 | C14 | C15 | 170.1° | 164.7° |
| C | C13 | C14 | H141 | 64.6° | 44.4° |
| C | C13 | C14 | H142 | 44.8° | 75.2° |
| C13 | C | NA | OB | 177.9° | 180.0° |
| C13 | C | NA | OA | 177.5° | 180.0° |
| C13 | C | NA | HNA | 2.5° | 0.0° |
| H131 | C13 | C14 | C15 | 70.7° | 74.6° |
| H131 | C13 | C14 | H141 | 54.5° | 165.2° |
| H131 | C13 | C14 | H142 | 164.0° | 45.5° |
| H131 | C13 | C | NA | 12.4° | 16.0° |
| H131 | C13 | C | OB | 169.8° | 163.9° |
| C15 | C14 | H141 | H142 | 117.2° | 119.6° |
| C14 | C15 | N16 | O18 | 179.0° | 180.0° |
| C14 | C15 | N16 | C17 | 1.0° | 4.0° |
| C14 | C15 | N16 | C7 | 179.6° | 176.0° |
| H141 | C14 | C15 | N16 | 171.5° | 99.9° |
| H141 | C14 | C15 | O18 | 9.5° | 80.2° |
| H142 | C14 | C15 | N16 | 79.0° | 140.5° |
| H142 | C14 | C15 | O18 | 100.0° | 39.4° |
| C15 | N16 | C17 | C7 | 178.5° | 180.0° |
| C15 | N16 | C17 | H171 | 85.4° | 133.8° |
| C15 | N16 | C17 | H172 | 165.1° | 106.3° |
| C15 | N16 | C7 | C11 | 164.4° | 89.9° |
| C15 | N16 | C7 | HC71 | 70.4° | 29.9° |
| C15 | N16 | C7 | HC72 | 39.1° | 150.0° |
| O18 | C15 | N16 | C17 | 178.1° | 176.0° |
| O18 | C15 | N16 | C7 | 0.5° | 4.1° |
| N16 | C17 | H171 | H172 | 117.1° | 119.9° |
| C17 | N16 | C7 | C11 | 14.2° | 90.1° |
| C17 | N16 | C7 | HC71 | 111.1° | 150.0° |
| C17 | N16 | C7 | HC72 | 139.5° | 30.0° |
| C7 | N16 | C17 | H171 | 93.2° | 46.2° |
| C7 | N16 | C17 | H172 | 16.4° | 73.7° |
| N16 | C7 | C11 | HC71 | 125.2° | 119.9° |
| N16 | C7 | C11 | HC72 | 125.3° | 120.1° |
| N16 | C7 | HC71 | HC72 | 116.5° | 120.0° |
| N16 | C7 | C11 | C10 | 88.1° | 89.9° |
| N16 | C7 | C11 | C12 | 95.2° | 90.3° |
| C | NA | OA | HNA | 180.0° | 179.9° |
| C | NA | OA | HOA | 180.0° | 180.0° |
| OB | C | NA | OA | 4.7° | 0.0° |
| OB | C | NA | HNA | 175.3° | 179.9° |
| HNA | NA | OA | HOA | 0.0° | 0.0° |
| C11 | C7 | HC71 | HC72 | 116.5° | 120.0° |
| C7 | C11 | C10 | C9 | 176.3° | 180.0° |
| C7 | C11 | C10 | C12 | 176.5° | 179.8° |
| C7 | C11 | C10 | H101 | 3.7° | 0.1° |
| C7 | C11 | C12 | C16 | 176.4° | 179.8° |
| C7 | C11 | C12 | H121 | 3.6° | 0.2° |
| HC71 | C7 | C11 | C10 | 146.6° | 30.0° |
| HC71 | C7 | C11 | C12 | 30.0° | 149.8° |
| HC72 | C7 | C11 | C10 | 37.2° | 150.0° |
| HC72 | C7 | C11 | C12 | 139.5° | 29.8° |
| C10 | C9 | C18 | HC91 | 180.0° | 179.9° |
| C9 | C10 | C11 | H101 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | C9 | C18 | C16 | 0.1° | 0.1° |
| C10 | C9 | C18 | H181 | 179.9° | 180.0° |
| C18 | C9 | C10 | C11 | 0.1° | 0.1° |
| C18 | C9 | C10 | H101 | 179.9° | 180.0° |
| C9 | C18 | C16 | C12 | 0.2° | 0.2° |
| C9 | C18 | C16 | H181 | 180.0° | 179.9° |
| C9 | C18 | C16 | H161 | 179.8° | 180.0° |
| HC91 | C9 | C10 | C11 | 179.9° | 180.0° |
| HC91 | C9 | C10 | H101 | 0.2° | 0.1° |
| HC91 | C9 | C18 | C16 | 180.0° | 180.0° |
| HC91 | C9 | C18 | H181 | 0.0° | 0.0° |
| C10 | C11 | C12 | C16 | 0.1° | 0.4° |
| C10 | C11 | C12 | H121 | 179.9° | 180.0° |
| H101 | C10 | C11 | C12 | 179.8° | 179.7° |
| C11 | C12 | C16 | H121 | 180.0° | 179.5° |
| C11 | C12 | C16 | C18 | 0.1° | 0.4° |
| C11 | C12 | C16 | H161 | 179.9° | 179.8° |
| C12 | C16 | C18 | H161 | 180.0° | 179.8° |
| C12 | C16 | C18 | H181 | 179.8° | 179.8° |
| H121 | C12 | C16 | C18 | 179.9° | 180.0° |
| H121 | C12 | C16 | H161 | 0.1° | 0.2° |
| H161 | C16 | C18 | H181 | 0.2° | 0.0° |
