BIB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C5 | sing | 1.22Å | 1.25Å | |
| C5 | O6 | doub | 1.22Å | 1.25Å | |
| C5 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C2 | H23 | sing | 1.09Å | 1.12Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C5 | O6 | 120.7° | 120.0° |
| O7 | C5 | C3 | 116.7° | 120.0° |
| O6 | C5 | C3 | 122.6° | 120.0° |
| C5 | C3 | C2 | 113.9° | 109.5° |
| C5 | C3 | C4 | 111.4° | 109.5° |
| C5 | C3 | H3 | 105.7° | 109.5° |
| C2 | C3 | C4 | 111.7° | 109.5° |
| C2 | C3 | H3 | 105.3° | 109.4° |
| C3 | C2 | H21 | 114.0° | 109.4° |
| C3 | C2 | H22 | 110.6° | 109.5° |
| C3 | C2 | H23 | 110.6° | 109.4° |
| C4 | C3 | H3 | 108.2° | 109.5° |
| C3 | C4 | N1 | 107.2° | 109.5° |
| C3 | C4 | H41 | 113.0° | 109.5° |
| C3 | C4 | H42 | 113.0° | 109.4° |
| H21 | C2 | H22 | 110.5° | 109.5° |
| H21 | C2 | H23 | 110.6° | 109.5° |
| H22 | C2 | H23 | 99.7° | 109.5° |
| N1 | C4 | H41 | 113.1° | 109.5° |
| N1 | C4 | H42 | 113.1° | 109.5° |
| C4 | N1 | HN11 | 107.2° | 106.6° |
| C4 | N1 | HN12 | 113.0° | 106.7° |
| H41 | C4 | H42 | 97.4° | 109.5° |
| HN11 | N1 | HN12 | 113.1° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C5 | O6 | C3 | 178.5° | 179.9° |
| O7 | C5 | C3 | C2 | 112.3° | 39.9° |
| O7 | C5 | C3 | C4 | 120.1° | 80.0° |
| O7 | C5 | C3 | H3 | 2.8° | 159.9° |
| O6 | C5 | C3 | C2 | 69.1° | 140.0° |
| O6 | C5 | C3 | C4 | 58.5° | 100.0° |
| O6 | C5 | C3 | H3 | 175.8° | 20.0° |
| C5 | C3 | C2 | C4 | 127.4° | 120.0° |
| C5 | C3 | C2 | H3 | 115.4° | 120.0° |
| C5 | C3 | C4 | H3 | 115.8° | 120.0° |
| C5 | C3 | C2 | H21 | 180.0° | 60.0° |
| C5 | C3 | C2 | H22 | 54.7° | 180.0° |
| C5 | C3 | C2 | H23 | 54.7° | 60.0° |
| C5 | C3 | C4 | N1 | 122.6° | 175.0° |
| C5 | C3 | C4 | H41 | 112.2° | 65.0° |
| C5 | C3 | C4 | H42 | 2.7° | 55.0° |
| C2 | C3 | C4 | H3 | 115.5° | 120.0° |
| C3 | C2 | H21 | H22 | 125.3° | 120.0° |
| C3 | C2 | H21 | H23 | 125.3° | 120.0° |
| C3 | C2 | H22 | H23 | 116.4° | 120.0° |
| C2 | C3 | C4 | N1 | 108.7° | 65.0° |
| C2 | C3 | C4 | H41 | 16.5° | 55.0° |
| C2 | C3 | C4 | H42 | 126.0° | 175.0° |
| C4 | C3 | C2 | H21 | 52.6° | 60.0° |
| C4 | C3 | C2 | H22 | 177.9° | 60.0° |
| C4 | C3 | C2 | H23 | 72.7° | 180.0° |
| C3 | C4 | N1 | H41 | 125.2° | 120.0° |
| C3 | C4 | N1 | H42 | 125.3° | 119.9° |
| C3 | C4 | H41 | H42 | 118.9° | 119.9° |
| C3 | C4 | N1 | HN11 | 180.0° | 66.2° |
| C3 | C4 | N1 | HN12 | 54.7° | 180.0° |
| H3 | C3 | C2 | H21 | 64.6° | NaN° |
| H3 | C3 | C2 | H22 | 60.6° | 60.0° |
| H3 | C3 | C2 | H23 | 170.1° | 60.0° |
| H3 | C3 | C4 | N1 | 6.8° | 54.9° |
| H3 | C3 | C4 | H41 | 132.0° | 175.0° |
| H3 | C3 | C4 | H42 | 118.5° | 65.0° |
| H21 | C2 | H22 | H23 | 116.4° | 120.0° |
| N1 | C4 | H41 | H42 | 119.0° | 120.0° |
| C4 | N1 | HN11 | HN12 | 125.3° | 113.7° |
| H41 | C4 | N1 | HN11 | 54.8° | 53.8° |
| H41 | C4 | N1 | HN12 | 70.5° | 60.0° |
| H42 | C4 | N1 | HN11 | 54.7° | 173.8° |
| H42 | C4 | N1 | HN12 | 180.0° | 60.1° |
