B62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | N2 | sing | 1.35Å | 1.34Å | |
| C1 | C6 | sing | 1.40Å | 1.47Å | |
| N2 | C3 | sing | 1.36Å | 1.36Å | |
| C6 | N7 | sing | 1.41Å | 1.35Å | |
| C6 | C5 | doub | 1.39Å | 1.50Å | |
| N7 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C11 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.54Å | 1.55Å | |
| C9 | N10 | sing | 1.47Å | 1.48Å | |
| N10 | C5 | sing | 1.39Å | 1.36Å | |
| C5 | N4 | sing | 1.34Å | 1.36Å | |
| N4 | C3 | doub | 1.32Å | 1.37Å | |
| C3 | N13 | sing | 1.37Å | 1.36Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| N13 | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C1 | N2 | 122.0° | 120.8° |
| O12 | C1 | C6 | 118.3° | 120.7° |
| N2 | C1 | C6 | 119.5° | 118.5° |
| C1 | N2 | C3 | 121.7° | 120.2° |
| C1 | N2 | HN2 | 119.1° | 119.9° |
| C1 | C6 | N7 | 120.4° | 120.8° |
| C1 | C6 | C5 | 116.7° | 119.1° |
| N2 | C3 | N4 | 122.8° | 121.6° |
| N2 | C3 | N13 | 117.7° | 119.2° |
| C3 | N2 | HN2 | 119.1° | 119.9° |
| N7 | C6 | C5 | 122.8° | 120.1° |
| C6 | N7 | C8 | 118.6° | 118.5° |
| C6 | N7 | HN7 | 106.5° | 120.8° |
| C6 | C5 | N10 | 118.5° | 119.8° |
| C6 | C5 | N4 | 118.5° | 119.6° |
| N7 | C8 | C11 | 109.7° | 109.7° |
| N7 | C8 | C9 | 109.8° | 108.0° |
| C8 | N7 | HN7 | 106.6° | 120.7° |
| N7 | C8 | H8 | 111.2° | 109.7° |
| C11 | C8 | C9 | 115.0° | 109.7° |
| C11 | C8 | H8 | 105.6° | 109.7° |
| C8 | C11 | H11 | 109.5° | 109.5° |
| C8 | C11 | H11A | 109.4° | 109.5° |
| C8 | C11 | H11B | 109.4° | 109.5° |
| C8 | C9 | N10 | 114.2° | 108.4° |
| C9 | C8 | H8 | 105.4° | 109.8° |
| C8 | C9 | H9 | 107.9° | 109.7° |
| C8 | C9 | H9A | 106.9° | 109.7° |
| C9 | N10 | C5 | 117.3° | 119.1° |
| N10 | C9 | H9 | 107.9° | 109.7° |
| N10 | C9 | H9A | 106.9° | 109.7° |
| C9 | N10 | HN10 | 106.9° | 120.4° |
| N10 | C5 | N4 | 123.0° | 120.5° |
| C5 | N10 | HN10 | 107.0° | 120.5° |
| C5 | N4 | C3 | 120.6° | 121.0° |
| N4 | C3 | N13 | 119.4° | 119.2° |
| C3 | N13 | HN13 | 110.2° | 120.0° |
| C3 | N13 | HN1A | 124.9° | 120.0° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| H9 | C9 | H9A | 113.2° | 109.7° |
| HN13 | N13 | HN1A | 124.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C1 | N2 | C6 | 175.7° | 179.7° |
| O12 | C1 | N2 | C3 | 178.7° | 179.9° |
| O12 | C1 | C6 | N7 | 1.3° | 0.1° |
| O12 | C1 | C6 | C5 | 176.2° | 180.0° |
| O12 | C1 | N2 | HN2 | 1.3° | 0.1° |
| C1 | N2 | C3 | HN2 | 179.9° | 180.0° |
| N2 | C1 | C6 | N7 | 177.1° | 179.8° |
| N2 | C1 | C6 | C5 | 0.4° | 0.3° |
| C1 | N2 | C3 | N4 | 4.7° | 0.1° |
| C1 | N2 | C3 | N13 | 178.6° | 179.9° |
| C6 | C1 | N2 | C3 | 3.1° | 0.4° |
| C1 | C6 | N7 | C5 | 177.3° | 179.9° |
| C1 | C6 | N7 | C8 | 167.2° | 164.2° |
| C1 | C6 | C5 | N10 | 178.4° | 179.8° |
| C1 | C6 | C5 | N4 | 0.8° | 0.1° |
| C6 | C1 | N2 | HN2 | 177.0° | 179.6° |
| C1 | C6 | N7 | HN7 | 72.8° | 15.8° |
| N2 | C3 | N4 | C5 | 3.3° | 0.4° |
| N2 | C3 | N4 | N13 | 176.6° | 179.9° |
| N2 | C3 | N13 | HN13 | 1.6° | 0.0° |
| N2 | C3 | N13 | HN1A | 178.5° | 180.0° |
| C6 | N7 | C8 | HN7 | 120.0° | 180.0° |
| C6 | N7 | C8 | C11 | 163.3° | 75.6° |
| C6 | N7 | C8 | C9 | 36.0° | 44.0° |
| N7 | C6 | C5 | N10 | 4.1° | 0.3° |
| N7 | C6 | C5 | N4 | 178.3° | 179.8° |
| C6 | N7 | C8 | H8 | 80.3° | 163.8° |
| C5 | C6 | N7 | C8 | 10.2° | 15.9° |
| C6 | C5 | N10 | C9 | 11.5° | 17.3° |
| C6 | C5 | N10 | N4 | 177.5° | 180.0° |
| C6 | C5 | N4 | C3 | 0.6° | 0.5° |
| C5 | C6 | N7 | HN7 | 109.8° | 164.1° |
| C6 | C5 | N10 | HN10 | 131.5° | 162.8° |
| N7 | C8 | C11 | C9 | 124.3° | 118.6° |
| N7 | C8 | C11 | H8 | 119.9° | 120.7° |
| N7 | C8 | C9 | H8 | 119.9° | 119.7° |
| N7 | C8 | C9 | N10 | 50.5° | 56.3° |
| N7 | C8 | C11 | H11 | 148.5° | 60.0° |
| N7 | C8 | C11 | H11A | 91.5° | 180.0° |
| N7 | C8 | C11 | H11B | 28.5° | 60.0° |
| N7 | C8 | C9 | H9 | 69.5° | 176.0° |
| N7 | C8 | C9 | H9A | 168.5° | 63.4° |
| C11 | C8 | C9 | H8 | 115.9° | 120.7° |
| C11 | C8 | C9 | N10 | 174.8° | 63.3° |
| C11 | C8 | N7 | HN7 | 43.3° | 104.4° |
| C8 | C11 | H11 | H11A | 120.0° | 120.0° |
| C8 | C11 | H11 | H11B | 120.0° | 120.0° |
| C8 | C11 | H11A | H11B | 119.9° | 120.0° |
| C11 | C8 | C9 | H9 | 54.8° | 56.4° |
| C11 | C8 | C9 | H9A | 67.3° | 177.0° |
| C8 | C9 | N10 | H9 | 120.0° | 119.7° |
| C8 | C9 | N10 | H9A | 117.9° | 119.7° |
| C8 | C9 | N10 | C5 | 39.2° | 45.7° |
| C9 | C8 | N7 | HN7 | 84.0° | 135.9° |
| C9 | C8 | C11 | H11 | 87.2° | 178.6° |
| C9 | C8 | C11 | H11A | 32.8° | 61.4° |
| C9 | C8 | C11 | H11B | 152.8° | 58.6° |
| C8 | C9 | H9 | H9A | 118.1° | 120.6° |
| C8 | C9 | N10 | HN10 | 159.2° | 134.3° |
| C9 | N10 | C5 | HN10 | 120.0° | 180.0° |
| C9 | N10 | C5 | N4 | 166.0° | 162.8° |
| N10 | C9 | C8 | H8 | 69.4° | 176.0° |
| N10 | C9 | H9 | H9A | 118.1° | 120.6° |
| N10 | C5 | N4 | C3 | 176.9° | 179.5° |
| C5 | N10 | C9 | H9 | 80.8° | 165.4° |
| C5 | N10 | C9 | H9A | 157.1° | 74.0° |
| C5 | N4 | C3 | N13 | 180.0° | 179.7° |
| N4 | C5 | N10 | HN10 | 46.0° | 17.2° |
| N4 | C3 | N2 | HN2 | 175.4° | 179.9° |
| N4 | C3 | N13 | HN13 | 178.4° | 179.9° |
| N4 | C3 | N13 | HN1A | 1.7° | 0.1° |
| N13 | C3 | N2 | HN2 | 1.3° | 0.1° |
| C3 | N13 | HN13 | HN1A | 180.0° | 180.0° |
| HN7 | N7 | C8 | H8 | 159.7° | 16.2° |
| H8 | C8 | C11 | H11 | 28.6° | 60.6° |
| H8 | C8 | C11 | H11A | 148.6° | 59.4° |
| H8 | C8 | C11 | H11B | 91.4° | 179.3° |
| H8 | C8 | C9 | H9 | 170.6° | 64.3° |
| H8 | C8 | C9 | H9A | 48.6° | 56.3° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| H9 | C9 | N10 | HN10 | 39.2° | 14.6° |
| H9A | C9 | N10 | HN10 | 82.9° | 105.9° |
