B52
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.41Å | 1.47Å | |
| C2 | N4 | sing | 1.36Å | 1.42Å | |
| C2 | N1 | sing | 1.33Å | 1.37Å | |
| C3 | N1 | doub | 1.32Å | 1.35Å | |
| C3 | N6 | sing | 1.37Å | 1.34Å | |
| C3 | N2 | sing | 1.36Å | 1.33Å | |
| C4 | C1 | sing | 1.46Å | 1.47Å | |
| C4 | O4 | doub | 1.22Å | 1.24Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C1 | C12 | sing | 1.42Å | 1.49Å | |
| O18 | C17 | sing | 1.34Å | 1.31Å | |
| C17 | O19 | doub | 1.21Å | 1.28Å | |
| C17 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C11 | sing | 1.51Å | 1.50Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.42Å | 1.51Å | |
| C11 | N3 | doub | 1.30Å | 1.36Å | |
| C12 | O13 | doub | 1.22Å | 1.24Å | |
| N3 | N4 | sing | 1.40Å | 1.43Å | |
| N4 | C14 | sing | 1.47Å | 1.48Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O18 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N4 | 118.6° | 119.1° |
| C1 | C2 | N1 | 118.3° | 119.2° |
| C2 | C1 | C4 | 115.4° | 118.6° |
| C2 | C1 | C12 | 119.0° | 119.3° |
| N4 | C2 | N1 | 123.1° | 121.7° |
| C2 | N4 | N3 | 120.6° | 120.6° |
| C2 | N4 | C14 | 118.8° | 119.8° |
| C2 | N1 | C3 | 122.7° | 121.7° |
| N1 | C3 | N6 | 118.8° | 118.5° |
| N1 | C3 | N2 | 120.5° | 123.0° |
| N6 | C3 | N2 | 120.7° | 118.5° |
| C3 | N6 | HN6 | 110.1° | 120.0° |
| C3 | N6 | HN6A | 125.0° | 120.0° |
| C3 | N2 | C4 | 123.9° | 120.2° |
| C3 | N2 | HN2 | 118.1° | 119.9° |
| C1 | C4 | O4 | 120.4° | 121.3° |
| C1 | C4 | N2 | 119.2° | 117.4° |
| C4 | C1 | C12 | 125.6° | 122.1° |
| O4 | C4 | N2 | 120.5° | 121.3° |
| C4 | N2 | HN2 | 118.0° | 119.8° |
| C1 | C12 | C11 | 119.2° | 118.5° |
| C1 | C12 | O13 | 120.0° | 120.7° |
| O18 | C17 | O19 | 120.9° | 119.9° |
| O18 | C17 | C15 | 123.7° | 120.0° |
| C17 | O18 | H11 | 109.5° | 117.0° |
| O19 | C17 | C15 | 115.4° | 120.0° |
| C17 | C15 | C16 | 109.3° | 109.5° |
| C17 | C15 | C11 | 110.6° | 109.5° |
| C17 | C15 | H15 | 110.7° | 109.5° |
| C16 | C15 | C11 | 114.5° | 109.5° |
| C16 | C15 | H15 | 106.5° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.5° | 109.5° |
| C11 | C15 | H15 | 105.0° | 109.4° |
| C15 | C11 | C12 | 123.7° | 119.7° |
| C15 | C11 | N3 | 119.2° | 119.7° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| C12 | C11 | N3 | 117.1° | 120.6° |
| C11 | C12 | O13 | 120.8° | 120.8° |
| C11 | N3 | N4 | 125.6° | 122.0° |
| N3 | N4 | C14 | 120.6° | 119.7° |
| N4 | C14 | H14 | 109.5° | 109.5° |
| N4 | C14 | H14A | 109.5° | 109.5° |
| N4 | C14 | H14B | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| HN6 | N6 | HN6A | 124.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N4 | N1 | 178.7° | 179.8° |
| C1 | C2 | N1 | C3 | 1.0° | 0.1° |
| C2 | C1 | C4 | C12 | 179.9° | 180.0° |
| C2 | C1 | C4 | O4 | 179.2° | 180.0° |
| C2 | C1 | C4 | N2 | 0.9° | 0.5° |
| C2 | C1 | C12 | C11 | 0.4° | 0.0° |
| C2 | C1 | C12 | O13 | 179.9° | 180.0° |
| C1 | C2 | N4 | N3 | 0.5° | 0.0° |
| C1 | C2 | N4 | C14 | 179.3° | 179.9° |
| N4 | C2 | N1 | C3 | 179.7° | 179.7° |
| N4 | C2 | C1 | C4 | 179.2° | 180.0° |
| N4 | C2 | C1 | C12 | 0.7° | 0.0° |
| C2 | N4 | N3 | C11 | 0.1° | 0.1° |
| C2 | N4 | N3 | C14 | 178.8° | 179.9° |
| C2 | N4 | C14 | H14 | 35.8° | 90.0° |
| C2 | N4 | C14 | H14A | 155.8° | 150.0° |
| C2 | N4 | C14 | H14B | 84.1° | 30.0° |
| C2 | N1 | C3 | N6 | 179.0° | 180.0° |
| C2 | N1 | C3 | N2 | 0.1° | 0.0° |
| N1 | C2 | C1 | C4 | 0.5° | 0.2° |
| N1 | C2 | C1 | C12 | 179.4° | 179.7° |
| N1 | C2 | N4 | N3 | 179.1° | 179.8° |
| N1 | C2 | N4 | C14 | 2.0° | 0.3° |
| N1 | C3 | N6 | N2 | 179.1° | 180.0° |
| N1 | C3 | N2 | C4 | 1.5° | 0.3° |
| N1 | C3 | N6 | HN6 | 180.0° | 0.0° |
| N1 | C3 | N6 | HN6A | 0.0° | 179.9° |
| N1 | C3 | N2 | HN2 | 178.5° | 180.0° |
| N6 | C3 | N2 | C4 | 179.4° | 179.7° |
| C3 | N6 | HN6 | HN6A | 180.0° | 179.9° |
| N6 | C3 | N2 | HN2 | 0.6° | 0.0° |
| C3 | N2 | C4 | C1 | 1.9° | 0.6° |
| C3 | N2 | C4 | O4 | 178.2° | 180.0° |
| C3 | N2 | C4 | HN2 | 180.0° | 179.7° |
| N2 | C3 | N6 | HN6 | 0.9° | 180.0° |
| N2 | C3 | N6 | HN6A | 179.1° | 0.0° |
| C1 | C4 | O4 | N2 | 179.9° | 179.4° |
| C4 | C1 | C12 | C11 | 179.5° | 179.9° |
| C4 | C1 | C12 | O13 | 0.2° | 0.0° |
| C1 | C4 | N2 | HN2 | 178.1° | 179.8° |
| O4 | C4 | C1 | C12 | 0.7° | 0.0° |
| O4 | C4 | N2 | HN2 | 1.8° | 0.3° |
| N2 | C4 | C1 | C12 | 179.2° | 179.4° |
| C1 | C12 | C11 | C15 | 177.0° | 180.0° |
| C1 | C12 | C11 | O13 | 179.8° | 180.0° |
| C1 | C12 | C11 | N3 | 0.2° | 0.1° |
| O18 | C17 | O19 | C15 | 179.8° | 180.0° |
| O18 | C17 | C15 | C16 | 170.5° | 60.0° |
| O18 | C17 | C15 | C11 | 43.5° | 180.0° |
| O18 | C17 | C15 | H15 | 72.5° | 60.0° |
| O19 | C17 | C15 | C16 | 9.3° | 120.0° |
| O19 | C17 | C15 | C11 | 136.3° | 0.0° |
| O19 | C17 | C15 | H15 | 107.7° | 120.0° |
| O19 | C17 | O18 | H11 | 0.0° | 0.0° |
| C17 | C15 | C16 | C11 | 124.8° | 120.0° |
| C17 | C15 | C16 | H15 | 119.6° | 120.0° |
| C17 | C15 | C11 | H15 | 119.5° | 120.0° |
| C17 | C15 | C16 | H16 | 78.5° | 60.0° |
| C17 | C15 | C16 | H16A | 161.5° | 60.0° |
| C17 | C15 | C16 | H16B | 41.5° | 180.0° |
| C17 | C15 | C11 | C12 | 49.6° | 65.0° |
| C17 | C15 | C11 | N3 | 127.6° | 114.9° |
| C15 | C17 | O18 | H11 | 179.8° | 180.0° |
| C16 | C15 | C11 | H15 | 116.4° | 120.0° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.0° |
| C15 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | C15 | C11 | C12 | 74.5° | 175.0° |
| C16 | C15 | C11 | N3 | 108.4° | 5.1° |
| C11 | C15 | C16 | H16 | 156.7° | 60.0° |
| C11 | C15 | C16 | H16A | 36.7° | 180.0° |
| C11 | C15 | C16 | H16B | 83.3° | 60.0° |
| C15 | C11 | C12 | N3 | 177.2° | 179.9° |
| C15 | C11 | C12 | O13 | 3.2° | 0.1° |
| C15 | C11 | N3 | N4 | 176.9° | 180.0° |
| H15 | C15 | C16 | H16 | 41.1° | NaN° |
| H15 | C15 | C16 | H16A | 78.9° | 60.0° |
| H15 | C15 | C16 | H16B | 161.1° | 60.0° |
| H15 | C15 | C11 | C12 | 169.1° | 55.1° |
| H15 | C15 | C11 | N3 | 8.0° | 125.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.1° |
| C12 | C11 | N3 | N4 | 0.4° | 0.1° |
| N3 | C11 | C12 | O13 | 179.6° | 179.9° |
| C11 | N3 | N4 | C14 | 178.7° | 180.0° |
| N3 | N4 | C14 | H14 | 145.3° | 90.0° |
| N3 | N4 | C14 | H14A | 25.4° | 30.1° |
| N3 | N4 | C14 | H14B | 94.7° | 150.0° |
| N4 | C14 | H14 | H14A | 120.0° | 120.0° |
| N4 | C14 | H14 | H14B | 120.0° | 120.0° |
| N4 | C14 | H14A | H14B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
