BBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C4 | sing | 1.74Å | 1.77Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| H5 | C5 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.71Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| S1 | C1 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C1 | N1 | doub | 1.29Å | 1.34Å | Aromatic |
| C1 | N2 | sing | 1.39Å | 1.36Å | |
| C8 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | N3 | sing | 1.39Å | 1.42Å | |
| O1 | C8 | doub | 1.21Å | 1.47Å | |
| C8 | C9 | sing | 1.52Å | 1.49Å | |
| N3 | C10 | doub | 1.28Å | 1.37Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| H9 | C9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C14 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| H312 | C12 | sing | 1.09Å | 1.10Å | |
| H212 | C12 | sing | 1.09Å | 1.10Å | |
| C12 | H112 | sing | 1.09Å | 1.10Å | |
| H313 | C13 | sing | 1.09Å | 1.10Å | |
| C13 | H113 | sing | 1.09Å | 1.10Å | |
| C13 | H213 | sing | 1.09Å | 1.10Å | |
| H314 | C14 | sing | 1.09Å | 1.10Å | |
| H114 | C14 | sing | 1.09Å | 1.10Å | |
| C14 | H214 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C4 | C5 | 123.8° | 120.0° |
| CL1 | C4 | C3 | 115.4° | 120.0° |
| C5 | C4 | C3 | 120.7° | 120.0° |
| C4 | C5 | H5 | 120.5° | 119.9° |
| C4 | C5 | C6 | 119.0° | 120.2° |
| C4 | C3 | H3 | 120.0° | 119.7° |
| C4 | C3 | C2 | 120.1° | 120.5° |
| H3 | C3 | C2 | 120.0° | 119.7° |
| C3 | C2 | C7 | 120.2° | 120.5° |
| C3 | C2 | H2 | 119.9° | 119.8° |
| C7 | C2 | H2 | 119.9° | 119.7° |
| C2 | C7 | C6 | 120.3° | 118.3° |
| C2 | C7 | N1 | 129.5° | 128.8° |
| H5 | C5 | C6 | 120.5° | 119.9° |
| C5 | C6 | S1 | 124.1° | 131.2° |
| C5 | C6 | C7 | 119.7° | 120.4° |
| S1 | C6 | C7 | 116.2° | 108.4° |
| C6 | S1 | C1 | 85.2° | 90.4° |
| C6 | C7 | N1 | 110.3° | 112.9° |
| S1 | C1 | N1 | 117.0° | 110.4° |
| S1 | C1 | N2 | 123.8° | 124.8° |
| C7 | N1 | C1 | 111.4° | 117.9° |
| N1 | C1 | N2 | 119.2° | 124.8° |
| C1 | N2 | C8 | 126.9° | 124.4° |
| C1 | N2 | N3 | 123.9° | 124.5° |
| C8 | N2 | N3 | 109.3° | 111.1° |
| N2 | C8 | O1 | 122.2° | 127.5° |
| N2 | C8 | C9 | 117.9° | 105.0° |
| N2 | N3 | C10 | 100.8° | 113.2° |
| O1 | C8 | C9 | 119.9° | 127.5° |
| C8 | C9 | C10 | 90.4° | 103.6° |
| C8 | C9 | H9 | 114.0° | 110.6° |
| C8 | C9 | H9A | 114.0° | 110.6° |
| N3 | C10 | C9 | 121.6° | 107.1° |
| N3 | C10 | C11 | 120.3° | 126.4° |
| C9 | C10 | C11 | 118.0° | 126.4° |
| C10 | C9 | H9 | 114.0° | 110.8° |
| C10 | C9 | H9A | 114.0° | 110.5° |
| C10 | C11 | C14 | 112.2° | 109.5° |
| C10 | C11 | C12 | 111.1° | 109.5° |
| C10 | C11 | C13 | 105.8° | 109.5° |
| H9 | C9 | H9A | 109.4° | 110.6° |
| C14 | C11 | C12 | 111.0° | 109.5° |
| C14 | C11 | C13 | 108.1° | 109.5° |
| C11 | C14 | H314 | 109.5° | 109.4° |
| C11 | C14 | H114 | 109.5° | 109.5° |
| C11 | C14 | H214 | 109.5° | 109.5° |
| C12 | C11 | C13 | 108.3° | 109.4° |
| C11 | C12 | H312 | 109.5° | 109.5° |
| C11 | C12 | H212 | 109.5° | 109.5° |
| C11 | C12 | H112 | 109.5° | 109.5° |
| C11 | C13 | H313 | 109.5° | 109.5° |
| C11 | C13 | H113 | 109.5° | 109.4° |
| C11 | C13 | H213 | 109.5° | 109.5° |
| H312 | C12 | H212 | 109.4° | 109.5° |
| H312 | C12 | H112 | 109.4° | 109.5° |
| H212 | C12 | H112 | 109.5° | 109.5° |
| H313 | C13 | H113 | 109.5° | 109.5° |
| H313 | C13 | H213 | 109.5° | 109.5° |
| H113 | C13 | H213 | 109.5° | 109.5° |
| H314 | C14 | H114 | 109.5° | 109.5° |
| H314 | C14 | H214 | 109.4° | 109.5° |
| H114 | C14 | H214 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C4 | C5 | C3 | 176.0° | 179.7° |
| CL1 | C4 | C3 | H3 | 2.0° | 0.0° |
| CL1 | C4 | C3 | C2 | 178.0° | 180.0° |
| CL1 | C4 | C5 | H5 | 2.5° | 0.0° |
| CL1 | C4 | C5 | C6 | 177.5° | 180.0° |
| C5 | C4 | C3 | H3 | 178.4° | 179.8° |
| C5 | C4 | C3 | C2 | 1.6° | 0.2° |
| C4 | C5 | H5 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | S1 | 178.6° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C4 | C3 | H3 | C2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.0° | 0.0° |
| C4 | C3 | C2 | H2 | 179.0° | 180.0° |
| C3 | C4 | C5 | H5 | 178.5° | 179.7° |
| C3 | C4 | C5 | C6 | 1.5° | 0.2° |
| H3 | C3 | C2 | C7 | 179.0° | 179.9° |
| H3 | C3 | C2 | H2 | 1.0° | 0.0° |
| C3 | C2 | C7 | H2 | 180.0° | 179.9° |
| C3 | C2 | C7 | C6 | 0.3° | 0.3° |
| C3 | C2 | C7 | N1 | 179.6° | 179.9° |
| C2 | C7 | C6 | C5 | 0.2° | 0.3° |
| C2 | C7 | C6 | S1 | 179.3° | 179.7° |
| C2 | C7 | C6 | N1 | 179.9° | 179.7° |
| C2 | C7 | N1 | C1 | 179.6° | 179.7° |
| H2 | C2 | C7 | C6 | 179.7° | 179.7° |
| H2 | C2 | C7 | N1 | 0.4° | 0.2° |
| H5 | C5 | C6 | S1 | 1.4° | 0.0° |
| H5 | C5 | C6 | C7 | 179.2° | 180.0° |
| C5 | C6 | S1 | C7 | 179.5° | 180.0° |
| C5 | C6 | S1 | C1 | 179.3° | 180.0° |
| C5 | C6 | C7 | N1 | 179.7° | 180.0° |
| S1 | C6 | C7 | N1 | 0.8° | 0.1° |
| C6 | S1 | C1 | N1 | 1.5° | 0.0° |
| C6 | S1 | C1 | N2 | 179.5° | 180.0° |
| C7 | C6 | S1 | C1 | 1.2° | 0.0° |
| C6 | C7 | N1 | C1 | 0.3° | 0.1° |
| S1 | C1 | N1 | C7 | 1.4° | 0.1° |
| S1 | C1 | N1 | N2 | 179.0° | 179.9° |
| S1 | C1 | N2 | C8 | 0.4° | 179.7° |
| S1 | C1 | N2 | N3 | 179.4° | 0.0° |
| C7 | N1 | C1 | N2 | 179.6° | 180.0° |
| N1 | C1 | N2 | C8 | 179.4° | 0.2° |
| N1 | C1 | N2 | N3 | 0.4° | 180.0° |
| C1 | N2 | C8 | N3 | 179.8° | 179.8° |
| C1 | N2 | C8 | O1 | 1.4° | 0.1° |
| C1 | N2 | C8 | C9 | 179.8° | 180.0° |
| C1 | N2 | N3 | C10 | 179.1° | 180.0° |
| N2 | C8 | O1 | C9 | 178.4° | 180.0° |
| C8 | N2 | N3 | C10 | 0.7° | 0.3° |
| N2 | C8 | C9 | C10 | 1.2° | 0.2° |
| N2 | C8 | C9 | H9 | 115.5° | 118.6° |
| N2 | C8 | C9 | H9A | 117.8° | 118.5° |
| N3 | N2 | C8 | O1 | 178.8° | 179.7° |
| N3 | N2 | C8 | C9 | 0.4° | 0.2° |
| N2 | N3 | C10 | C9 | 1.7° | 0.1° |
| N2 | N3 | C10 | C11 | 178.5° | 179.9° |
| O1 | C8 | C9 | C10 | 179.6° | 179.8° |
| O1 | C8 | C9 | H9 | 63.0° | 61.5° |
| O1 | C8 | C9 | H9A | 63.7° | 61.4° |
| C8 | C9 | C10 | N3 | 1.8° | 0.0° |
| C8 | C9 | C10 | H9 | 116.7° | 118.6° |
| C8 | C9 | C10 | H9A | 116.7° | 118.5° |
| C8 | C9 | C10 | C11 | 178.6° | 179.8° |
| C8 | C9 | H9 | H9A | 129.1° | 122.9° |
| N3 | C10 | C9 | C11 | 176.8° | 179.8° |
| N3 | C10 | C9 | H9 | 114.9° | 118.6° |
| N3 | C10 | C9 | H9A | 118.5° | 118.5° |
| N3 | C10 | C11 | C14 | 142.2° | 120.0° |
| N3 | C10 | C11 | C12 | 17.3° | 0.1° |
| N3 | C10 | C11 | C13 | 100.1° | 120.0° |
| C10 | C9 | H9 | H9A | 129.0° | 122.8° |
| C9 | C10 | C11 | C14 | 41.0° | 59.8° |
| C9 | C10 | C11 | C12 | 165.9° | 179.8° |
| C9 | C10 | C11 | C13 | 76.8° | 60.2° |
| C11 | C10 | C9 | H9 | 61.9° | 61.6° |
| C11 | C10 | C9 | H9A | 64.8° | 61.3° |
| C10 | C11 | C14 | C12 | 125.0° | 120.0° |
| C10 | C11 | C14 | C13 | 116.4° | 120.0° |
| C10 | C11 | C12 | C13 | 115.9° | 120.0° |
| C10 | C11 | C12 | H312 | 180.0° | 180.0° |
| C10 | C11 | C12 | H212 | 60.0° | 60.0° |
| C10 | C11 | C12 | H112 | 60.0° | 60.0° |
| C10 | C11 | C13 | H313 | 180.0° | 180.0° |
| C10 | C11 | C13 | H113 | 60.0° | 60.0° |
| C10 | C11 | C13 | H213 | 60.0° | 60.0° |
| C10 | C11 | C14 | H314 | 180.0° | 60.0° |
| C10 | C11 | C14 | H114 | 60.0° | 180.0° |
| C10 | C11 | C14 | H214 | 60.0° | 60.0° |
| C14 | C11 | C12 | C13 | 118.6° | 120.0° |
| C14 | C11 | C12 | H312 | 54.4° | 60.0° |
| C14 | C11 | C12 | H212 | 65.6° | 60.0° |
| C14 | C11 | C12 | H112 | 174.4° | 180.0° |
| C14 | C11 | C13 | H313 | 59.6° | 60.0° |
| C14 | C11 | C13 | H113 | 179.6° | 60.0° |
| C14 | C11 | C13 | H213 | 60.4° | 180.0° |
| C11 | C14 | H314 | H114 | 120.0° | 120.0° |
| C11 | C14 | H314 | H214 | 120.0° | 120.0° |
| C11 | C14 | H114 | H214 | 120.0° | 120.0° |
| C11 | C12 | H312 | H212 | 120.0° | 120.0° |
| C11 | C12 | H312 | H112 | 120.0° | 120.0° |
| C11 | C12 | H212 | H112 | 120.0° | 120.0° |
| C12 | C11 | C13 | H313 | 60.7° | 60.0° |
| C12 | C11 | C13 | H113 | 59.2° | 180.0° |
| C12 | C11 | C13 | H213 | 179.3° | 60.0° |
| C12 | C11 | C14 | H314 | 55.0° | 179.9° |
| C12 | C11 | C14 | H114 | 175.0° | 59.9° |
| C12 | C11 | C14 | H214 | 65.0° | 60.0° |
| C13 | C11 | C12 | H312 | 64.1° | 60.0° |
| C13 | C11 | C12 | H212 | 175.9° | 180.0° |
| C13 | C11 | C12 | H112 | 55.8° | 60.0° |
| C11 | C13 | H313 | H113 | 120.0° | 120.0° |
| C11 | C13 | H313 | H213 | 120.0° | 120.0° |
| C11 | C13 | H113 | H213 | 120.0° | 120.0° |
| C13 | C11 | C14 | H314 | 63.7° | 60.0° |
| C13 | C11 | C14 | H114 | 56.3° | 60.0° |
| C13 | C11 | C14 | H214 | 176.4° | 180.0° |
| H312 | C12 | H212 | H112 | 119.9° | 120.0° |
| H313 | C13 | H113 | H213 | 120.0° | 120.0° |
| H314 | C14 | H114 | H214 | 120.0° | 120.0° |
