RCJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| O7 | C7 | sing | 1.43Å | 1.45Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| O9 | C9 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C5 | N5 | sing | 1.46Å | 1.47Å | |
| C8 | O8 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| N5 | C10 | sing | 1.35Å | 1.35Å | |
| O1A | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O1B | sing | 1.34Å | 1.25Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| O1B | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| O7 | H16 | sing | 0.97Å | 0.95Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| O8 | H18 | sing | 0.97Å | 0.95Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| O9 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C7 | 101.7° | 109.5° |
| O6 | C6 | C5 | 104.6° | 109.5° |
| O6 | C6 | H13 | 109.5° | 109.5° |
| C6 | O6 | H14 | 109.5° | 114.0° |
| O7 | C7 | C6 | 112.5° | 109.5° |
| O7 | C7 | C8 | 108.8° | 109.5° |
| O7 | C7 | H15 | 107.0° | 109.5° |
| C7 | O7 | H16 | 109.5° | 114.0° |
| C6 | C7 | C8 | 115.9° | 109.5° |
| C7 | C6 | C5 | 124.2° | 109.5° |
| C7 | C6 | H13 | 108.1° | 109.5° |
| C6 | C7 | H15 | 105.9° | 109.5° |
| C7 | C8 | C9 | 107.7° | 109.5° |
| C7 | C8 | O8 | 108.4° | 109.4° |
| C8 | C7 | H15 | 106.2° | 109.5° |
| C7 | C8 | H17 | 109.3° | 109.5° |
| C6 | C5 | C4 | 107.3° | 109.5° |
| C6 | C5 | N5 | 118.1° | 109.5° |
| C6 | C5 | H8 | 107.2° | 109.5° |
| C5 | C6 | H13 | 108.0° | 109.5° |
| O4 | C4 | C5 | 109.6° | 109.4° |
| O4 | C4 | C3 | 111.6° | 109.5° |
| O4 | C4 | H6 | 108.7° | 109.4° |
| C4 | O4 | H7 | 109.5° | 114.0° |
| O9 | C9 | C8 | 109.8° | 109.4° |
| O9 | C9 | H19 | 109.4° | 109.5° |
| O9 | C9 | H20 | 109.4° | 109.5° |
| C9 | O9 | H21 | 109.5° | 114.0° |
| C5 | C4 | C3 | 111.6° | 109.5° |
| C4 | C5 | N5 | 108.2° | 109.5° |
| C5 | C4 | H6 | 107.5° | 109.5° |
| C4 | C5 | H8 | 107.4° | 109.4° |
| C4 | C3 | C2 | 113.9° | 109.5° |
| C4 | C3 | H4 | 108.4° | 109.5° |
| C4 | C3 | H5 | 108.3° | 109.5° |
| C3 | C4 | H6 | 107.6° | 109.5° |
| C9 | C8 | O8 | 111.8° | 109.5° |
| C9 | C8 | H17 | 109.2° | 109.5° |
| C8 | C9 | H19 | 109.4° | 109.5° |
| C8 | C9 | H20 | 109.4° | 109.4° |
| O2 | C2 | C3 | 108.9° | 109.5° |
| O2 | C2 | C1 | 110.1° | 109.5° |
| O2 | C2 | H2 | 109.4° | 109.5° |
| C2 | O2 | H3 | 109.5° | 114.0° |
| C5 | N5 | C10 | 123.7° | 120.0° |
| N5 | C5 | H8 | 108.2° | 109.4° |
| C5 | N5 | H9 | 118.1° | 119.9° |
| O8 | C8 | H17 | 110.4° | 109.5° |
| C8 | O8 | H18 | 109.5° | 114.0° |
| C3 | C2 | C1 | 111.7° | 109.5° |
| C3 | C2 | H2 | 108.2° | 109.4° |
| C2 | C3 | H4 | 108.4° | 109.4° |
| C2 | C3 | H5 | 108.4° | 109.5° |
| C2 | C1 | O1A | 121.4° | 120.0° |
| C2 | C1 | O1B | 117.7° | 120.0° |
| C1 | C2 | H2 | 108.4° | 109.5° |
| N5 | C10 | O10 | 125.0° | 120.0° |
| N5 | C10 | C11 | 115.2° | 120.0° |
| C10 | N5 | H9 | 118.2° | 120.0° |
| O1A | C1 | O1B | 120.9° | 120.0° |
| C1 | O1B | H1 | 109.5° | 117.0° |
| O10 | C10 | C11 | 119.8° | 120.0° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H10 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.4° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C7 | O7 | 104.7° | 65.0° |
| O6 | C6 | C7 | C5 | 116.8° | 120.0° |
| O6 | C6 | C7 | H13 | 115.2° | 120.0° |
| O6 | C6 | C7 | C8 | 129.3° | 55.0° |
| O6 | C6 | C5 | H13 | 116.6° | 120.0° |
| O6 | C6 | C5 | C4 | 53.4° | 60.0° |
| O6 | C6 | C5 | N5 | 176.0° | 180.0° |
| O6 | C6 | C5 | H8 | 61.6° | 60.0° |
| O6 | C6 | C7 | H15 | 11.8° | 175.0° |
| O7 | C7 | C6 | C8 | 126.0° | 120.0° |
| O7 | C7 | C6 | H15 | 116.5° | 120.0° |
| O7 | C7 | C8 | H15 | 114.9° | 120.0° |
| O7 | C7 | C6 | C5 | 138.4° | 55.0° |
| O7 | C7 | C8 | C9 | 47.7° | 60.0° |
| O7 | C7 | C8 | O8 | 168.8° | 180.0° |
| O7 | C7 | C6 | H13 | 10.5° | 175.0° |
| O7 | C7 | C8 | H17 | 70.8° | 60.0° |
| C6 | C7 | C8 | H15 | 117.3° | 120.0° |
| C7 | C6 | C5 | H13 | 128.0° | 120.0° |
| C7 | C6 | C5 | C4 | 168.9° | 180.0° |
| C6 | C7 | C8 | C9 | 175.5° | 180.0° |
| C7 | C6 | C5 | N5 | 68.6° | 60.0° |
| C6 | C7 | C8 | O8 | 63.4° | 60.0° |
| C7 | C6 | C5 | H8 | 53.8° | 60.0° |
| C7 | C6 | O6 | H14 | 180.0° | 60.0° |
| C6 | C7 | O7 | H16 | 180.0° | 60.0° |
| C6 | C7 | C8 | H17 | 57.1° | 60.0° |
| C8 | C7 | C6 | C5 | 12.4° | 175.0° |
| C7 | C8 | C9 | O9 | 73.2° | 175.0° |
| C7 | C8 | C9 | O8 | 119.0° | 120.0° |
| C7 | C8 | C9 | H17 | 118.6° | 120.0° |
| C7 | C8 | O8 | H17 | 119.7° | 120.0° |
| C8 | C7 | C6 | H13 | 115.5° | 65.0° |
| C8 | C7 | O7 | H16 | 50.3° | 60.0° |
| C7 | C8 | O8 | H18 | 180.0° | 60.1° |
| C7 | C8 | C9 | H19 | 166.8° | 55.0° |
| C7 | C8 | C9 | H20 | 46.8° | 65.0° |
| C6 | C5 | C4 | O4 | 77.1° | 58.4° |
| C6 | C5 | C4 | N5 | 128.5° | 120.0° |
| C6 | C5 | C4 | H8 | 114.9° | 120.0° |
| C6 | C5 | C4 | C3 | 158.6° | 178.4° |
| C6 | C5 | N5 | H8 | 121.9° | 120.0° |
| C6 | C5 | N5 | C10 | 143.5° | 125.2° |
| C6 | C5 | C4 | H6 | 40.9° | 61.5° |
| C6 | C5 | N5 | H9 | 36.4° | 54.9° |
| C5 | C6 | O6 | H14 | 49.6° | 60.0° |
| C5 | C6 | C7 | H15 | 105.0° | 65.0° |
| O4 | C4 | C5 | C3 | 124.2° | 120.0° |
| O4 | C4 | C5 | H6 | 118.0° | 119.9° |
| O4 | C4 | C3 | H6 | 119.2° | 120.0° |
| O4 | C4 | C5 | N5 | 51.4° | 61.6° |
| O4 | C4 | C3 | C2 | 5.4° | 65.0° |
| O4 | C4 | C3 | H4 | 115.2° | 175.0° |
| O4 | C4 | C3 | H5 | 126.0° | 55.0° |
| O4 | C4 | C5 | H8 | 167.9° | 178.4° |
| O9 | C9 | C8 | H19 | 120.0° | 120.0° |
| O9 | C9 | C8 | H20 | 120.0° | 120.0° |
| O9 | C9 | C8 | O8 | 167.8° | 65.0° |
| O9 | C9 | C8 | H17 | 45.4° | 55.0° |
| O9 | C9 | H19 | H20 | 119.9° | 120.1° |
| C5 | C4 | C3 | H6 | 117.7° | 120.0° |
| C4 | C5 | N5 | H8 | 116.0° | 120.0° |
| C5 | C4 | C3 | C2 | 128.5° | 175.0° |
| C4 | C5 | N5 | C10 | 94.4° | 114.8° |
| C5 | C4 | C3 | H4 | 7.8° | 55.1° |
| C5 | C4 | C3 | H5 | 110.9° | 65.0° |
| C5 | C4 | O4 | H7 | 180.0° | 65.2° |
| C4 | C5 | N5 | H9 | 85.7° | 65.1° |
| C4 | C5 | C6 | H13 | 63.2° | 60.0° |
| C4 | C3 | C2 | O2 | 38.6° | 65.0° |
| C3 | C4 | C5 | N5 | 72.8° | 58.4° |
| C4 | C3 | C2 | H4 | 120.7° | 120.0° |
| C4 | C3 | C2 | H5 | 120.6° | 120.0° |
| C4 | C3 | C2 | C1 | 160.5° | 175.0° |
| C4 | C3 | C2 | H2 | 80.2° | 55.1° |
| C4 | C3 | H4 | H5 | 118.0° | 120.0° |
| C3 | C4 | O4 | H7 | 55.8° | 54.8° |
| C3 | C4 | C5 | H8 | 43.7° | 61.6° |
| C9 | C8 | O8 | H17 | 121.7° | 120.0° |
| C9 | C8 | C7 | H15 | 67.2° | 60.0° |
| C9 | C8 | O8 | H18 | 61.4° | 59.9° |
| C8 | C9 | H19 | H20 | 119.8° | 119.9° |
| C8 | C9 | O9 | H21 | 180.0° | 180.0° |
| O2 | C2 | C3 | C1 | 121.9° | 120.0° |
| O2 | C2 | C3 | H2 | 118.9° | 120.0° |
| O2 | C2 | C1 | H2 | 119.6° | 120.0° |
| O2 | C2 | C1 | O1A | 122.4° | 5.0° |
| O2 | C2 | C1 | O1B | 58.3° | 174.7° |
| O2 | C2 | C3 | H4 | 159.3° | 55.0° |
| O2 | C2 | C3 | H5 | 82.0° | 175.0° |
| C5 | N5 | C10 | H9 | 180.0° | 179.9° |
| C5 | N5 | C10 | O10 | 4.8° | 5.4° |
| C5 | N5 | C10 | C11 | 175.3° | 174.6° |
| N5 | C5 | C4 | H6 | 169.4° | 178.4° |
| N5 | C5 | C6 | H13 | 59.4° | 60.0° |
| O8 | C8 | C7 | H15 | 53.9° | 60.0° |
| O8 | C8 | C9 | H19 | 47.8° | 175.0° |
| O8 | C8 | C9 | H20 | 72.2° | 55.0° |
| C3 | C2 | C1 | H2 | 119.1° | 119.9° |
| C3 | C2 | C1 | O1A | 1.2° | 115.0° |
| C3 | C2 | C1 | O1B | 179.5° | 65.3° |
| C3 | C2 | O2 | H3 | 180.0° | 60.0° |
| C2 | C3 | H4 | H5 | 118.0° | 120.0° |
| C2 | C3 | C4 | H6 | 113.8° | 55.0° |
| C2 | C1 | O1A | O1B | 179.2° | 179.7° |
| C2 | C1 | O1B | H1 | 179.2° | 179.7° |
| C1 | C2 | O2 | H3 | 57.1° | 60.0° |
| C1 | C2 | C3 | H4 | 78.8° | 65.0° |
| C1 | C2 | C3 | H5 | 39.9° | 55.0° |
| N5 | C10 | O10 | C11 | 179.9° | 180.0° |
| C10 | N5 | C5 | H8 | 21.6° | 5.2° |
| N5 | C10 | C11 | H10 | 179.9° | 0.0° |
| N5 | C10 | C11 | H11 | 60.1° | 120.0° |
| N5 | C10 | C11 | H12 | 59.9° | 120.0° |
| O1A | C1 | O1B | H1 | 0.0° | 0.0° |
| O1A | C1 | C2 | H2 | 117.9° | 125.0° |
| O1B | C1 | C2 | H2 | 61.3° | 54.7° |
| O10 | C10 | N5 | H9 | 175.2° | 174.7° |
| O10 | C10 | C11 | H10 | 0.0° | 180.0° |
| O10 | C10 | C11 | H11 | 120.0° | 60.0° |
| O10 | C10 | C11 | H12 | 120.0° | 60.0° |
| C11 | C10 | N5 | H9 | 4.7° | 5.3° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H12 | 120.0° | 120.0° |
| C10 | C11 | H11 | H12 | 120.0° | 120.1° |
| H2 | C2 | O2 | H3 | 61.9° | 180.0° |
| H2 | C2 | C3 | H4 | 40.4° | 175.1° |
| H2 | C2 | C3 | H5 | 159.1° | 65.0° |
| H4 | C3 | C4 | H6 | 125.5° | 65.0° |
| H5 | C3 | C4 | H6 | 6.8° | 175.0° |
| H6 | C4 | O4 | H7 | 62.8° | 174.8° |
| H6 | C4 | C5 | H8 | 74.0° | 58.5° |
| H8 | C5 | N5 | H9 | 158.3° | 174.9° |
| H8 | C5 | C6 | H13 | 178.2° | 180.0° |
| H10 | C11 | H11 | H12 | 120.0° | 119.9° |
| H13 | C6 | O6 | H14 | 65.9° | 180.0° |
| H13 | C6 | C7 | H15 | 127.0° | 55.0° |
| H15 | C7 | O7 | H16 | 64.1° | 180.0° |
| H15 | C7 | C8 | H17 | 174.3° | 180.0° |
| H17 | C8 | O8 | H18 | 60.3° | 179.9° |
| H17 | C8 | C9 | H19 | 74.7° | 65.0° |
| H17 | C8 | C9 | H20 | 165.4° | 175.0° |
| H19 | C9 | O9 | H21 | 60.0° | 60.0° |
| H20 | C9 | O9 | H21 | 60.0° | 60.0° |
