B59
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C1 | doub | 1.22Å | 1.26Å | |
| C1 | N2 | sing | 1.35Å | 1.42Å | |
| C1 | C6 | sing | 1.48Å | 1.49Å | |
| N2 | C16 | sing | 1.46Å | 1.48Å | |
| N2 | C3 | sing | 1.34Å | 1.42Å | |
| C6 | C5 | doub | 1.41Å | 1.49Å | |
| C6 | N7 | sing | 1.32Å | 1.36Å | |
| C5 | N4 | sing | 1.37Å | 1.40Å | |
| C5 | N10 | sing | 1.36Å | 1.32Å | |
| N4 | C14 | sing | 1.46Å | 1.47Å | |
| N4 | C3 | sing | 1.34Å | 1.40Å | |
| C3 | O15 | doub | 1.21Å | 1.25Å | |
| N7 | C8 | doub | 1.32Å | 1.36Å | |
| C8 | C11 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| C11 | O12 | doub | 1.21Å | 1.23Å | |
| C9 | O13 | doub | 1.22Å | 1.24Å | |
| C9 | N10 | sing | 1.35Å | 1.32Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C1 | N2 | 121.4° | 120.9° |
| O17 | C1 | C6 | 120.1° | 120.9° |
| N2 | C1 | C6 | 118.5° | 118.2° |
| C1 | N2 | C16 | 120.0° | 119.5° |
| C1 | N2 | C3 | 120.7° | 120.9° |
| C1 | C6 | C5 | 117.4° | 118.0° |
| C1 | C6 | N7 | 122.3° | 120.8° |
| C16 | N2 | C3 | 119.3° | 119.5° |
| N2 | C16 | H16 | 109.5° | 109.5° |
| N2 | C16 | H16A | 109.4° | 109.5° |
| N2 | C16 | H16B | 109.4° | 109.4° |
| N2 | C3 | N4 | 122.5° | 122.8° |
| N2 | C3 | O15 | 120.9° | 118.6° |
| C5 | C6 | N7 | 120.2° | 121.3° |
| C6 | C5 | N4 | 121.1° | 119.0° |
| C6 | C5 | N10 | 120.5° | 120.3° |
| C6 | N7 | C8 | 118.6° | 120.6° |
| N4 | C5 | N10 | 118.4° | 120.7° |
| C5 | N4 | C14 | 120.4° | 119.4° |
| C5 | N4 | C3 | 119.7° | 121.2° |
| C5 | N10 | C9 | 119.5° | 119.2° |
| C5 | N10 | HN10 | 120.3° | 120.4° |
| C14 | N4 | C3 | 119.9° | 119.4° |
| N4 | C14 | H14 | 109.5° | 109.5° |
| N4 | C14 | H14A | 109.5° | 109.5° |
| N4 | C14 | H14B | 109.5° | 109.5° |
| N4 | C3 | O15 | 116.6° | 118.7° |
| N7 | C8 | C11 | 121.0° | 120.2° |
| N7 | C8 | C9 | 119.3° | 119.6° |
| C11 | C8 | C9 | 119.7° | 120.2° |
| C8 | C11 | O12 | 122.6° | 120.0° |
| C8 | C11 | H11 | 118.7° | 120.0° |
| C8 | C9 | O13 | 121.7° | 120.4° |
| C8 | C9 | N10 | 121.9° | 119.1° |
| O12 | C11 | H11 | 118.7° | 120.0° |
| O13 | C9 | N10 | 116.4° | 120.5° |
| C9 | N10 | HN10 | 120.3° | 120.4° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C1 | N2 | C6 | 179.8° | 179.8° |
| O17 | C1 | N2 | C16 | 0.3° | 0.1° |
| O17 | C1 | N2 | C3 | 179.9° | 180.0° |
| O17 | C1 | C6 | C5 | 179.9° | 180.0° |
| O17 | C1 | C6 | N7 | 0.0° | 0.0° |
| C1 | N2 | C16 | C3 | 179.8° | 179.9° |
| N2 | C1 | C6 | C5 | 0.3° | 0.3° |
| N2 | C1 | C6 | N7 | 179.8° | 179.8° |
| C1 | N2 | C3 | N4 | 0.3° | 0.1° |
| C1 | N2 | C3 | O15 | 179.6° | 179.9° |
| C1 | N2 | C16 | H16 | 87.0° | 0.0° |
| C1 | N2 | C16 | H16A | 153.0° | 120.0° |
| C1 | N2 | C16 | H16B | 33.0° | 120.0° |
| C6 | C1 | N2 | C16 | 179.9° | 179.7° |
| C6 | C1 | N2 | C3 | 0.1° | 0.2° |
| C1 | C6 | C5 | N7 | 179.9° | 180.0° |
| C1 | C6 | C5 | N4 | 0.2° | 0.0° |
| C1 | C6 | C5 | N10 | 179.8° | 180.0° |
| C1 | C6 | N7 | C8 | 179.9° | 180.0° |
| C16 | N2 | C3 | N4 | 179.5° | 180.0° |
| C16 | N2 | C3 | O15 | 0.2° | 0.0° |
| N2 | C16 | H16 | H16A | 120.0° | 120.0° |
| N2 | C16 | H16 | H16B | 120.0° | 119.9° |
| N2 | C16 | H16A | H16B | 120.0° | 120.0° |
| N2 | C3 | N4 | C5 | 0.4° | 0.4° |
| N2 | C3 | N4 | C14 | 179.7° | 179.9° |
| N2 | C3 | N4 | O15 | 179.3° | 180.0° |
| C3 | N2 | C16 | H16 | 92.8° | 180.0° |
| C3 | N2 | C16 | H16A | 27.2° | 60.0° |
| C3 | N2 | C16 | H16B | 147.2° | 60.1° |
| C6 | C5 | N4 | N10 | 179.9° | 180.0° |
| C6 | C5 | N4 | C14 | 180.0° | 180.0° |
| C6 | C5 | N4 | C3 | 0.1° | 0.3° |
| C5 | C6 | N7 | C8 | 0.2° | 0.0° |
| C6 | C5 | N10 | C9 | 0.0° | 0.0° |
| C6 | C5 | N10 | HN10 | 180.0° | 179.9° |
| N7 | C6 | C5 | N4 | 179.9° | 180.0° |
| N7 | C6 | C5 | N10 | 0.1° | 0.0° |
| C6 | N7 | C8 | C11 | 179.8° | 180.0° |
| C6 | N7 | C8 | C9 | 0.6° | 0.1° |
| C5 | N4 | C14 | C3 | 179.9° | 179.7° |
| C5 | N4 | C3 | O15 | 179.7° | 179.6° |
| N4 | C5 | N10 | C9 | 180.0° | 180.0° |
| C5 | N4 | C14 | H14 | 48.7° | 90.0° |
| C5 | N4 | C14 | H14A | 168.7° | 150.0° |
| C5 | N4 | C14 | H14B | 71.3° | 30.0° |
| N4 | C5 | N10 | HN10 | 0.0° | 0.1° |
| N10 | C5 | N4 | C14 | 0.1° | 0.0° |
| N10 | C5 | N4 | C3 | 179.8° | 179.7° |
| C5 | N10 | C9 | C8 | 0.4° | 0.0° |
| C5 | N10 | C9 | O13 | 179.8° | 180.0° |
| C5 | N10 | C9 | HN10 | 180.0° | 180.0° |
| C14 | N4 | C3 | O15 | 0.4° | 0.0° |
| N4 | C14 | H14 | H14A | 120.0° | 120.0° |
| N4 | C14 | H14 | H14B | 120.0° | 120.0° |
| N4 | C14 | H14A | H14B | 120.0° | 120.0° |
| C3 | N4 | C14 | H14 | 131.2° | 90.3° |
| C3 | N4 | C14 | H14A | 11.2° | 29.7° |
| C3 | N4 | C14 | H14B | 108.8° | 149.7° |
| N7 | C8 | C11 | C9 | 179.2° | 179.9° |
| N7 | C8 | C11 | O12 | 90.5° | 0.1° |
| N7 | C8 | C9 | O13 | 179.5° | 180.0° |
| N7 | C8 | C9 | N10 | 0.7° | 0.1° |
| N7 | C8 | C11 | H11 | 89.5° | 180.0° |
| C8 | C11 | O12 | H11 | 180.0° | 179.9° |
| C11 | C8 | C9 | O13 | 0.3° | 0.0° |
| C11 | C8 | C9 | N10 | 179.9° | 180.0° |
| C9 | C8 | C11 | O12 | 90.3° | 180.0° |
| C8 | C9 | O13 | N10 | 179.8° | 180.0° |
| C9 | C8 | C11 | H11 | 89.7° | 0.1° |
| C8 | C9 | N10 | HN10 | 179.6° | 179.9° |
| O13 | C9 | N10 | HN10 | 0.2° | 0.1° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 119.9° |
