BBT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.34Å | |
| N1 | C6 | sing | 1.33Å | 1.33Å | |
| C2 | O2 | sing | 1.35Å | 1.30Å | |
| C2 | N3 | sing | 1.36Å | 1.33Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N3 | C4 | sing | 1.35Å | 1.34Å | |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.21Å | 1.24Å | |
| C4 | C5 | sing | 1.52Å | 1.60Å | |
| C5 | C6 | sing | 1.52Å | 1.48Å | |
| C5 | NP1 | sing | 1.47Å | 1.42Å | |
| C5 | CG | sing | 1.51Å | 1.61Å | |
| C6 | O6 | doub | 1.22Å | 1.22Å | |
| NP1 | CP2 | sing | 1.47Å | 1.48Å | |
| NP1 | CP6 | sing | 1.47Å | 1.49Å | |
| CP2 | CP3 | sing | 1.53Å | 1.49Å | |
| CP2 | HP21 | sing | 1.09Å | 1.11Å | |
| CP2 | HP22 | sing | 1.09Å | 1.12Å | |
| CP3 | CP4 | sing | 1.53Å | 1.52Å | |
| CP3 | HP31 | sing | 1.09Å | 1.11Å | |
| CP3 | HP32 | sing | 1.09Å | 1.11Å | |
| CP4 | CP5 | sing | 1.53Å | 1.53Å | |
| CP4 | CP7 | sing | 1.53Å | 1.53Å | |
| CP4 | HP4 | sing | 1.09Å | 1.12Å | |
| CP5 | CP6 | sing | 1.53Å | 1.57Å | |
| CP5 | HP51 | sing | 1.09Å | 1.11Å | |
| CP5 | HP52 | sing | 1.09Å | 1.11Å | |
| CP6 | HP61 | sing | 1.09Å | 1.12Å | |
| CP6 | HP62 | sing | 1.09Å | 1.12Å | |
| CP7 | CP8 | sing | 1.53Å | 1.53Å | |
| CP7 | HP71 | sing | 1.09Å | 1.11Å | |
| CP7 | HP72 | sing | 1.09Å | 1.11Å | |
| CP8 | OP9 | sing | 1.43Å | 1.42Å | |
| CP8 | HP81 | sing | 1.09Å | 1.12Å | |
| CP8 | HP82 | sing | 1.09Å | 1.12Å | |
| OP9 | HO9 | sing | 0.97Å | 0.95Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.44Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CD2 | CE2 | doub | 1.38Å | 1.42Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | doub | 1.38Å | 1.41Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | sing | 1.38Å | 1.41Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CZ | HZ | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.0° | 122.6° |
| N1 | C2 | O2 | 113.6° | 117.6° |
| N1 | C2 | N3 | 125.4° | 124.9° |
| N1 | C6 | C5 | 117.5° | 117.8° |
| N1 | C6 | O6 | 123.1° | 121.1° |
| O2 | C2 | N3 | 120.9° | 117.5° |
| C2 | O2 | HO2 | 113.7° | 120.0° |
| C2 | N3 | C4 | 120.8° | 121.4° |
| C2 | N3 | H3 | 119.1° | 119.3° |
| C4 | N3 | H3 | 120.2° | 119.2° |
| N3 | C4 | O4 | 122.6° | 121.5° |
| N3 | C4 | C5 | 116.6° | 117.1° |
| O4 | C4 | C5 | 119.9° | 121.4° |
| C4 | C5 | C6 | 112.5° | 116.1° |
| C4 | C5 | NP1 | 112.2° | 108.1° |
| C4 | C5 | CG | 105.5° | 108.2° |
| C6 | C5 | NP1 | 115.2° | 108.1° |
| C6 | C5 | CG | 102.6° | 108.0° |
| C5 | C6 | O6 | 117.9° | 121.1° |
| NP1 | C5 | CG | 107.9° | 108.0° |
| C5 | NP1 | CP2 | 116.7° | 106.7° |
| C5 | NP1 | CP6 | 115.8° | 106.7° |
| C5 | CG | CD1 | 122.4° | 120.0° |
| C5 | CG | CD2 | 120.9° | 120.0° |
| CP2 | NP1 | CP6 | 121.2° | 107.3° |
| NP1 | CP2 | CP3 | 113.4° | 109.8° |
| NP1 | CP2 | HP21 | 110.7° | 109.4° |
| NP1 | CP2 | HP22 | 110.7° | 109.4° |
| NP1 | CP6 | CP5 | 103.9° | 109.9° |
| NP1 | CP6 | HP61 | 114.3° | 109.4° |
| NP1 | CP6 | HP62 | 114.3° | 109.4° |
| CP3 | CP2 | HP21 | 110.8° | 109.4° |
| CP3 | CP2 | HP22 | 110.8° | 109.5° |
| CP2 | CP3 | CP4 | 109.4° | 109.2° |
| CP2 | CP3 | HP31 | 112.2° | 109.6° |
| CP2 | CP3 | HP32 | 112.2° | 109.5° |
| HP21 | CP2 | HP22 | 99.5° | 109.3° |
| CP4 | CP3 | HP31 | 112.3° | 109.5° |
| CP4 | CP3 | HP32 | 112.3° | 109.5° |
| CP3 | CP4 | CP5 | 110.7° | 109.0° |
| CP3 | CP4 | CP7 | 110.5° | 109.6° |
| CP3 | CP4 | HP4 | 108.7° | 109.5° |
| HP31 | CP3 | HP32 | 98.2° | 109.6° |
| CP5 | CP4 | CP7 | 111.8° | 109.6° |
| CP5 | CP4 | HP4 | 107.3° | 109.6° |
| CP4 | CP5 | CP6 | 113.4° | 109.2° |
| CP4 | CP5 | HP51 | 110.8° | 109.4° |
| CP4 | CP5 | HP52 | 110.8° | 109.7° |
| CP7 | CP4 | HP4 | 107.6° | 109.5° |
| CP4 | CP7 | CP8 | 112.9° | 109.5° |
| CP4 | CP7 | HP71 | 110.9° | 109.4° |
| CP4 | CP7 | HP72 | 110.9° | 109.4° |
| CP6 | CP5 | HP51 | 110.7° | 109.5° |
| CP6 | CP5 | HP52 | 110.7° | 109.5° |
| CP5 | CP6 | HP61 | 114.4° | 109.3° |
| CP5 | CP6 | HP62 | 114.4° | 109.4° |
| HP51 | CP5 | HP52 | 99.6° | 109.6° |
| HP61 | CP6 | HP62 | 96.1° | 109.4° |
| CP8 | CP7 | HP71 | 111.0° | 109.5° |
| CP8 | CP7 | HP72 | 111.0° | 109.5° |
| CP7 | CP8 | OP9 | 100.1° | 109.4° |
| CP7 | CP8 | HP81 | 115.8° | 109.5° |
| CP7 | CP8 | HP82 | 115.8° | 109.6° |
| HP71 | CP7 | HP72 | 99.4° | 109.5° |
| OP9 | CP8 | HP81 | 115.8° | 109.4° |
| OP9 | CP8 | HP82 | 115.9° | 109.5° |
| CP8 | OP9 | HO9 | 100.1° | 106.8° |
| HP81 | CP8 | HP82 | 94.6° | 109.5° |
| CD1 | CG | CD2 | 116.7° | 120.0° |
| CG | CD1 | CE1 | 122.2° | 120.0° |
| CG | CD1 | HD1 | 117.0° | 120.0° |
| CG | CD2 | CE2 | 122.8° | 120.0° |
| CG | CD2 | HD2 | 117.8° | 120.0° |
| CE1 | CD1 | HD1 | 120.8° | 120.0° |
| CD1 | CE1 | CZ | 120.2° | 120.0° |
| CD1 | CE1 | HE1 | 120.8° | 120.0° |
| CE2 | CD2 | HD2 | 119.4° | 120.0° |
| CD2 | CE2 | CZ | 120.1° | 120.0° |
| CD2 | CE2 | HE2 | 120.5° | 120.0° |
| CZ | CE1 | HE1 | 119.0° | 120.0° |
| CE1 | CZ | CE2 | 118.0° | 120.0° |
| CE1 | CZ | HZ | 121.1° | 120.1° |
| CZ | CE2 | HE2 | 119.4° | 120.0° |
| CE2 | CZ | HZ | 120.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | O2 | N3 | 177.0° | 180.0° |
| N1 | C2 | O2 | HO2 | 180.0° | 0.1° |
| N1 | C2 | N3 | C4 | 4.9° | 0.0° |
| N1 | C2 | N3 | H3 | 175.1° | 180.0° |
| C2 | N1 | C6 | C5 | 15.7° | 0.0° |
| C2 | N1 | C6 | O6 | 178.3° | 179.9° |
| C6 | N1 | C2 | O2 | 178.1° | 180.0° |
| C6 | N1 | C2 | N3 | 1.3° | 0.0° |
| N1 | C6 | C5 | C4 | 26.0° | 0.1° |
| N1 | C6 | C5 | O6 | 166.7° | 179.9° |
| N1 | C6 | C5 | NP1 | 156.3° | 121.7° |
| N1 | C6 | C5 | CG | 86.8° | 121.6° |
| O2 | C2 | N3 | C4 | 178.5° | 180.0° |
| O2 | C2 | N3 | H3 | 1.5° | 0.0° |
| N3 | C2 | O2 | HO2 | 3.0° | 180.0° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 177.1° | 180.0° |
| C2 | N3 | C4 | C5 | 8.0° | 0.0° |
| N3 | C4 | O4 | C5 | 168.8° | 180.0° |
| N3 | C4 | C5 | C6 | 22.6° | 0.0° |
| N3 | C4 | C5 | NP1 | 154.4° | 121.7° |
| N3 | C4 | C5 | CG | 88.5° | 121.5° |
| H3 | N3 | C4 | O4 | 2.9° | 0.0° |
| H3 | N3 | C4 | C5 | 172.0° | 180.0° |
| O4 | C4 | C5 | C6 | 168.0° | 180.0° |
| O4 | C4 | C5 | NP1 | 36.2° | 58.3° |
| O4 | C4 | C5 | CG | 80.9° | 58.5° |
| C4 | C5 | C6 | NP1 | 130.3° | 121.7° |
| C4 | C5 | C6 | CG | 112.8° | 121.7° |
| C4 | C5 | NP1 | CG | 115.7° | 116.9° |
| C4 | C5 | C6 | O6 | 167.2° | 180.0° |
| C4 | C5 | NP1 | CP2 | 79.3° | 69.1° |
| C4 | C5 | NP1 | CP6 | 73.3° | 176.4° |
| C4 | C5 | CG | CD1 | 1.2° | 98.0° |
| C4 | C5 | CG | CD2 | 178.8° | 81.7° |
| C6 | C5 | NP1 | CG | 113.8° | 116.6° |
| C6 | C5 | NP1 | CP2 | 150.2° | 57.4° |
| C6 | C5 | NP1 | CP6 | 57.2° | 57.1° |
| C6 | C5 | CG | CD1 | 116.8° | 28.5° |
| C6 | C5 | CG | CD2 | 60.8° | 151.9° |
| NP1 | C5 | C6 | O6 | 37.0° | 58.4° |
| C5 | NP1 | CP2 | CP6 | 151.0° | 114.1° |
| C5 | NP1 | CP2 | CP3 | 158.1° | 179.7° |
| C5 | NP1 | CP2 | HP21 | 32.7° | 59.6° |
| C5 | NP1 | CP2 | HP22 | 76.7° | 60.1° |
| C5 | NP1 | CP6 | CP5 | 159.6° | 179.7° |
| C5 | NP1 | CP6 | HP61 | 75.1° | 59.6° |
| C5 | NP1 | CP6 | HP62 | 34.3° | 60.2° |
| NP1 | C5 | CG | CD1 | 121.2° | 145.2° |
| NP1 | C5 | CG | CD2 | 61.2° | 35.2° |
| CG | C5 | C6 | O6 | 79.9° | 58.3° |
| CG | C5 | NP1 | CP2 | 36.4° | 174.0° |
| CG | C5 | NP1 | CP6 | 171.0° | 59.5° |
| C5 | CG | CD1 | CD2 | 177.7° | 179.6° |
| C5 | CG | CD1 | CE1 | 178.1° | 180.0° |
| C5 | CG | CD1 | HD1 | 1.9° | 0.1° |
| C5 | CG | CD2 | CE2 | 178.3° | 179.8° |
| C5 | CG | CD2 | HD2 | 1.7° | 0.3° |
| NP1 | CP2 | CP3 | HP21 | 125.3° | 120.1° |
| NP1 | CP2 | CP3 | HP22 | 125.3° | 120.1° |
| NP1 | CP2 | HP21 | HP22 | 116.6° | 119.8° |
| NP1 | CP2 | CP3 | CP4 | 49.4° | 61.4° |
| NP1 | CP2 | CP3 | HP31 | 75.9° | 178.7° |
| NP1 | CP2 | CP3 | HP32 | 174.7° | 58.5° |
| CP2 | NP1 | CP6 | CP5 | 49.1° | 65.6° |
| CP2 | NP1 | CP6 | HP61 | 76.2° | 54.4° |
| CP2 | NP1 | CP6 | HP62 | 174.4° | 174.3° |
| CP6 | NP1 | CP2 | CP3 | 50.9° | 65.6° |
| CP6 | NP1 | CP2 | HP21 | 176.3° | 54.5° |
| CP6 | NP1 | CP2 | HP22 | 74.3° | 174.2° |
| NP1 | CP6 | CP5 | CP4 | 52.6° | 61.3° |
| NP1 | CP6 | CP5 | HP61 | 125.3° | 120.1° |
| NP1 | CP6 | CP5 | HP62 | 125.3° | 120.1° |
| NP1 | CP6 | CP5 | HP51 | 72.6° | 58.5° |
| NP1 | CP6 | CP5 | HP52 | 177.9° | 178.7° |
| NP1 | CP6 | HP61 | HP62 | 120.2° | 119.8° |
| CP3 | CP2 | HP21 | HP22 | 116.7° | 119.8° |
| CP2 | CP3 | CP4 | HP31 | 125.2° | 120.0° |
| CP2 | CP3 | CP4 | HP32 | 125.2° | 119.8° |
| CP2 | CP3 | HP31 | HP32 | 118.1° | 120.2° |
| CP2 | CP3 | CP4 | CP5 | 55.7° | 55.5° |
| CP2 | CP3 | CP4 | CP7 | 179.9° | 175.4° |
| CP2 | CP3 | CP4 | HP4 | 62.0° | 64.4° |
| HP21 | CP2 | CP3 | CP4 | 174.7° | 58.8° |
| HP21 | CP2 | CP3 | HP31 | 49.4° | 61.2° |
| HP21 | CP2 | CP3 | HP32 | 60.1° | 178.6° |
| HP22 | CP2 | CP3 | CP4 | 75.9° | 178.5° |
| HP22 | CP2 | CP3 | HP31 | 158.9° | 58.6° |
| HP22 | CP2 | CP3 | HP32 | 49.4° | 61.7° |
| CP4 | CP3 | HP31 | HP32 | 118.2° | 120.1° |
| CP3 | CP4 | CP5 | CP7 | 123.7° | 119.9° |
| CP3 | CP4 | CP5 | HP4 | 118.5° | 119.9° |
| CP3 | CP4 | CP7 | HP4 | 118.6° | 120.2° |
| CP3 | CP4 | CP5 | CP6 | 60.5° | 55.4° |
| CP3 | CP4 | CP5 | HP51 | 64.7° | 64.4° |
| CP3 | CP4 | CP5 | HP52 | 174.2° | 175.4° |
| CP3 | CP4 | CP7 | CP8 | 151.3° | 179.8° |
| CP3 | CP4 | CP7 | HP71 | 83.4° | 60.2° |
| CP3 | CP4 | CP7 | HP72 | 26.1° | 59.8° |
| HP31 | CP3 | CP4 | CP5 | 69.6° | 175.5° |
| HP31 | CP3 | CP4 | CP7 | 54.9° | 64.6° |
| HP31 | CP3 | CP4 | HP4 | 172.8° | 55.6° |
| HP32 | CP3 | CP4 | CP5 | 179.1° | 64.3° |
| HP32 | CP3 | CP4 | CP7 | 54.7° | 55.6° |
| HP32 | CP3 | CP4 | HP4 | 63.2° | 175.7° |
| CP5 | CP4 | CP7 | HP4 | 117.6° | 120.2° |
| CP4 | CP5 | CP6 | HP51 | 125.3° | 119.8° |
| CP4 | CP5 | CP6 | HP52 | 125.3° | 120.1° |
| CP4 | CP5 | HP51 | HP52 | 116.7° | 120.3° |
| CP4 | CP5 | CP6 | HP61 | 72.6° | 58.8° |
| CP4 | CP5 | CP6 | HP62 | 177.9° | 178.6° |
| CP5 | CP4 | CP7 | CP8 | 84.9° | 60.2° |
| CP5 | CP4 | CP7 | HP71 | 40.4° | 179.8° |
| CP5 | CP4 | CP7 | HP72 | 149.9° | 59.8° |
| CP7 | CP4 | CP5 | CP6 | 175.8° | 175.3° |
| CP7 | CP4 | CP5 | HP51 | 59.0° | 55.5° |
| CP7 | CP4 | CP5 | HP52 | 50.5° | 64.7° |
| CP4 | CP7 | CP8 | HP71 | 125.2° | 120.0° |
| CP4 | CP7 | CP8 | HP72 | 125.2° | 120.0° |
| CP4 | CP7 | HP71 | HP72 | 116.8° | 119.9° |
| CP4 | CP7 | CP8 | OP9 | 173.3° | 180.0° |
| CP4 | CP7 | CP8 | HP81 | 48.1° | 60.0° |
| CP4 | CP7 | CP8 | HP82 | 61.3° | 60.0° |
| HP4 | CP4 | CP5 | CP6 | 58.0° | 64.5° |
| HP4 | CP4 | CP5 | HP51 | 176.8° | 175.7° |
| HP4 | CP4 | CP5 | HP52 | 67.2° | 55.5° |
| HP4 | CP4 | CP7 | CP8 | 32.7° | 60.0° |
| HP4 | CP4 | CP7 | HP71 | 158.0° | 60.0° |
| HP4 | CP4 | CP7 | HP72 | 92.5° | 180.0° |
| CP6 | CP5 | HP51 | HP52 | 116.6° | 120.1° |
| CP5 | CP6 | HP61 | HP62 | 120.3° | 119.8° |
| HP51 | CP5 | CP6 | HP61 | 162.1° | 178.6° |
| HP51 | CP5 | CP6 | HP62 | 52.7° | 61.6° |
| HP52 | CP5 | CP6 | HP61 | 52.6° | 61.2° |
| HP52 | CP5 | CP6 | HP62 | 56.8° | 58.5° |
| CP8 | CP7 | HP71 | HP72 | 116.9° | 120.1° |
| CP7 | CP8 | OP9 | HP81 | 125.3° | 120.0° |
| CP7 | CP8 | OP9 | HP82 | 125.3° | 120.1° |
| CP7 | CP8 | HP81 | HP82 | 121.6° | 120.1° |
| CP7 | CP8 | OP9 | HO9 | 180.0° | 180.0° |
| HP71 | CP7 | CP8 | OP9 | 61.4° | 60.1° |
| HP71 | CP7 | CP8 | HP81 | 173.3° | 180.0° |
| HP71 | CP7 | CP8 | HP82 | 63.9° | 60.0° |
| HP72 | CP7 | CP8 | OP9 | 48.1° | 60.0° |
| HP72 | CP7 | CP8 | HP81 | 77.2° | 59.9° |
| HP72 | CP7 | CP8 | HP82 | 173.5° | 180.0° |
| OP9 | CP8 | HP81 | HP82 | 121.6° | 120.0° |
| HP81 | CP8 | OP9 | HO9 | 54.7° | 60.0° |
| HP82 | CP8 | OP9 | HO9 | 54.7° | 59.9° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.5° | 0.6° |
| CD1 | CG | CD2 | HD2 | 179.5° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.3° | 0.0° |
| CG | CD1 | CE1 | HE1 | 179.7° | 179.9° |
| CD2 | CG | CD1 | CE1 | 0.4° | 0.3° |
| CD2 | CG | CD1 | HD1 | 179.6° | 179.7° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.5° |
| CG | CD2 | CE2 | CZ | 0.6° | 0.5° |
| CG | CD2 | CE2 | HE2 | 179.5° | 179.7° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.3° | 0.0° |
| CD1 | CE1 | CZ | HZ | 179.7° | 179.9° |
| HD1 | CD1 | CE1 | CZ | 179.7° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.3° | 0.0° |
| CD2 | CE2 | CZ | CE1 | 0.4° | 0.2° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.8° |
| CD2 | CE2 | CZ | HZ | 179.5° | 179.8° |
| HD2 | CD2 | CE2 | CZ | 179.4° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.6° | 0.2° |
| CE1 | CZ | CE2 | HZ | 180.0° | 179.9° |
| CE1 | CZ | CE2 | HE2 | 179.6° | 180.0° |
| HE1 | CE1 | CZ | CE2 | 179.7° | 180.0° |
| HE1 | CE1 | CZ | HZ | 0.3° | 0.0° |
| HE2 | CE2 | CZ | HZ | 0.4° | 0.0° |
