D5A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | RH3 | sing | 2.11Å | 2.03Å | |
| RH3 | O12 | sing | 2.10Å | 2.11Å | |
| RH3 | O14 | sing | 2.09Å | 2.08Å | |
| RH3 | O10 | sing | 2.09Å | 2.08Å | |
| O12 | C1 | doub | 1.25Å | 1.23Å | |
| O15 | RH4 | sing | 2.30Å | 2.06Å | |
| RH4 | O13 | sing | 2.31Å | 1.88Å | |
| RH4 | O11 | sing | 2.29Å | 2.11Å | |
| RH4 | N1 | sing | 2.11Å | 2.01Å | |
| O11 | C1 | sing | 1.25Å | 1.23Å | |
| C1 | C2 | sing | 1.50Å | 1.54Å | |
| N1 | C3 | sing | 1.35Å | 1.31Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.33Å | Aromatic |
| N2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| N2 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| C2 | H5 | sing | 0.97Å | 1.10Å | |
| C2 | H6 | sing | 0.97Å | 1.10Å | |
| C2 | H7 | sing | 0.97Å | 1.10Å | |
| C3 | H8 | sing | 0.94Å | 1.08Å | |
| C4 | H9 | sing | 0.94Å | 1.08Å | |
| C5 | H10 | sing | 0.94Å | 1.08Å | |
| RH3 | RH4 | sing | 2.42Å | 2.54Å | |
| H1 | O13 | sing | 0.86Å | 0.95Å | |
| H2 | O15 | sing | 0.86Å | 0.95Å | |
| H3 | O9 | sing | 0.86Å | 0.95Å | |
| H11 | O10 | sing | 0.86Å | 0.95Å | |
| H12 | O14 | sing | 0.86Å | 0.95Å | |
| H4 | O9 | sing | 0.86Å | 0.95Å | |
| H13 | O10 | sing | 0.86Å | 0.95Å | |
| H14 | O13 | sing | 0.86Å | 0.95Å | |
| H15 | O14 | sing | 0.86Å | 0.95Å | |
| H16 | O15 | sing | 0.86Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | RH3 | O12 | 85.8° | 91.2° |
| O9 | RH3 | O14 | 94.7° | 89.1° |
| O9 | RH3 | O10 | 176.7° | 176.8° |
| O9 | RH3 | RH4 | 92.7° | 97.9° |
| RH3 | O9 | H3 | 109.5° | 109.6° |
| RH3 | O9 | H4 | 109.5° | 110.8° |
| O12 | RH3 | O14 | 178.2° | 178.7° |
| O12 | RH3 | O10 | 92.7° | 89.3° |
| RH3 | O12 | C1 | 129.9° | 108.4° |
| O12 | RH3 | RH4 | 80.2° | 92.2° |
| O14 | RH3 | O10 | 86.7° | 90.4° |
| O14 | RH3 | RH4 | 98.0° | 89.0° |
| RH3 | O14 | H12 | 109.5° | 109.5° |
| RH3 | O14 | H15 | 109.5° | 109.5° |
| O10 | RH3 | RH4 | 84.1° | 85.3° |
| RH3 | O10 | H11 | 109.5° | 109.6° |
| RH3 | O10 | H13 | 109.4° | 109.8° |
| O12 | C1 | O11 | 121.1° | 123.3° |
| O12 | C1 | C2 | 120.4° | 118.7° |
| O15 | RH4 | O13 | 173.9° | 178.1° |
| O15 | RH4 | O11 | 85.4° | 90.5° |
| O15 | RH4 | N1 | 108.1° | 89.7° |
| O15 | RH4 | RH3 | 82.7° | 85.1° |
| RH4 | O15 | H2 | 109.5° | 109.4° |
| RH4 | O15 | H16 | 109.4° | 109.5° |
| O13 | RH4 | O11 | 98.7° | 90.2° |
| O13 | RH4 | N1 | 67.3° | 89.6° |
| O13 | RH4 | RH3 | 101.8° | 96.8° |
| RH4 | O13 | H1 | 109.5° | 109.4° |
| RH4 | O13 | H14 | 109.5° | 109.5° |
| O11 | RH4 | N1 | 165.0° | 176.2° |
| RH4 | O11 | C1 | 120.0° | 109.0° |
| O11 | RH4 | RH3 | 88.7° | 73.1° |
| RH4 | N1 | C3 | 138.4° | 126.3° |
| RH4 | N1 | C5 | 110.2° | 128.4° |
| N1 | RH4 | RH3 | 99.1° | 110.7° |
| O11 | C1 | C2 | 118.4° | 118.0° |
| C1 | C2 | H5 | 109.5° | 109.8° |
| C1 | C2 | H6 | 109.5° | 109.7° |
| C1 | C2 | H7 | 109.4° | 109.6° |
| C3 | N1 | C5 | 111.4° | 105.2° |
| N1 | C3 | N2 | 107.0° | 111.4° |
| N1 | C3 | H8 | 126.5° | 124.3° |
| N1 | C5 | C4 | 105.1° | 109.0° |
| N1 | C5 | H10 | 127.4° | 125.4° |
| C3 | N2 | C4 | 107.3° | 105.3° |
| N2 | C3 | H8 | 126.5° | 124.3° |
| N2 | C4 | C5 | 109.2° | 109.0° |
| N2 | C4 | H9 | 125.4° | 125.4° |
| C5 | C4 | H9 | 125.4° | 125.6° |
| C4 | C5 | H10 | 127.4° | 125.6° |
| H5 | C2 | H6 | 109.4° | 109.2° |
| H5 | C2 | H7 | 109.5° | 109.2° |
| H6 | C2 | H7 | 109.5° | 109.3° |
| H1 | O13 | H14 | 109.5° | 107.2° |
| H2 | O15 | H16 | 109.5° | 107.4° |
| H3 | O9 | H4 | 109.4° | 107.4° |
| H11 | O10 | H13 | 109.5° | 107.5° |
| H12 | O14 | H15 | 109.5° | 107.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | RH3 | O12 | O14 | 106.5° | 102.7° |
| O9 | RH3 | O12 | O10 | 177.0° | 176.8° |
| O9 | RH3 | O12 | RH4 | 93.5° | 97.9° |
| O9 | RH3 | O14 | O10 | 177.0° | 176.8° |
| O9 | RH3 | O14 | RH4 | 93.4° | 97.9° |
| O9 | RH3 | O10 | RH4 | 16.5° | 169.0° |
| O9 | RH3 | O12 | C1 | 93.5° | 74.5° |
| O9 | RH3 | RH4 | O15 | 0.3° | 33.1° |
| O9 | RH3 | RH4 | O13 | 175.5° | 147.0° |
| O9 | RH3 | RH4 | O11 | 85.9° | 58.9° |
| O9 | RH3 | RH4 | N1 | 107.0° | 120.9° |
| RH3 | O9 | H3 | H4 | 120.0° | 120.4° |
| O9 | RH3 | O10 | H11 | 180.0° | 54.1° |
| O9 | RH3 | O14 | H12 | 180.0° | 110.6° |
| O9 | RH3 | O10 | H13 | 60.0° | 172.0° |
| O9 | RH3 | O14 | H15 | 60.0° | 6.8° |
| O12 | RH3 | O14 | O10 | 70.6° | 74.1° |
| O12 | RH3 | O14 | RH4 | 12.9° | 159.4° |
| O12 | RH3 | O10 | RH4 | 79.9° | 92.3° |
| O12 | RH3 | RH4 | O15 | 85.0° | 124.6° |
| O12 | RH3 | RH4 | O13 | 99.2° | 55.4° |
| O12 | RH3 | RH4 | O11 | 0.6° | 32.6° |
| O12 | RH3 | RH4 | N1 | 167.7° | 147.6° |
| RH3 | O12 | C1 | O11 | 1.0° | 20.1° |
| RH3 | O12 | C1 | C2 | 179.7° | 159.8° |
| O12 | RH3 | O9 | H3 | 180.0° | 80.9° |
| O12 | RH3 | O10 | H11 | 116.7° | 152.8° |
| O12 | RH3 | O14 | H12 | 73.6° | 7.9° |
| O12 | RH3 | O9 | H4 | 60.0° | 37.4° |
| O12 | RH3 | O10 | H13 | 123.4° | 89.3° |
| O12 | RH3 | O14 | H15 | 166.3° | 109.5° |
| O14 | RH3 | O10 | RH4 | 98.4° | 89.0° |
| O14 | RH3 | O12 | C1 | 12.9° | 177.1° |
| O14 | RH3 | RH4 | O15 | 95.4° | 55.8° |
| O14 | RH3 | RH4 | O13 | 80.4° | 124.1° |
| O14 | RH3 | RH4 | O11 | 179.0° | 147.8° |
| O14 | RH3 | RH4 | N1 | 11.8° | 32.0° |
| O14 | RH3 | O9 | H3 | 1.8° | 97.8° |
| O14 | RH3 | O10 | H11 | 65.0° | 26.0° |
| RH3 | O14 | H12 | H15 | 120.0° | 118.7° |
| O14 | RH3 | O9 | H4 | 121.7° | 143.8° |
| O14 | RH3 | O10 | H13 | 54.9° | 91.9° |
| O10 | RH3 | O12 | C1 | 83.5° | 108.7° |
| O10 | RH3 | RH4 | O15 | 178.7° | 146.3° |
| O10 | RH3 | RH4 | O13 | 5.4° | 33.7° |
| O10 | RH3 | RH4 | O11 | 93.2° | 121.7° |
| O10 | RH3 | RH4 | N1 | 74.0° | 58.5° |
| O10 | RH3 | O9 | H3 | 116.5° | 17.7° |
| RH3 | O10 | H11 | H13 | 120.0° | 119.3° |
| O10 | RH3 | O14 | H12 | 3.0° | 66.2° |
| O10 | RH3 | O9 | H4 | 123.6° | 136.1° |
| O10 | RH3 | O14 | H15 | 123.0° | 176.4° |
| O12 | C1 | O11 | RH4 | 1.6° | 59.1° |
| O12 | C1 | O11 | C2 | 178.7° | 179.9° |
| O12 | C1 | C2 | H5 | 0.0° | 1.9° |
| O12 | C1 | C2 | H6 | 120.0° | 121.9° |
| O12 | C1 | C2 | H7 | 120.0° | 118.0° |
| C1 | O12 | RH3 | RH4 | 0.1° | 23.5° |
| O15 | RH4 | O13 | O11 | 132.2° | 108.9° |
| O15 | RH4 | O13 | N1 | 42.3° | 67.3° |
| O15 | RH4 | O13 | RH3 | 137.3° | 178.2° |
| O15 | RH4 | O11 | N1 | 155.3° | 91.9° |
| O15 | RH4 | O11 | RH3 | 82.8° | 84.8° |
| O15 | RH4 | N1 | RH3 | 85.2° | 84.7° |
| O15 | RH4 | O11 | C1 | 81.4° | 139.9° |
| O15 | RH4 | N1 | C3 | 178.3° | 72.5° |
| O15 | RH4 | N1 | C5 | 4.5° | 108.9° |
| O15 | RH4 | O13 | H1 | 180.0° | 49.2° |
| RH4 | O15 | H2 | H16 | 120.0° | 118.8° |
| O15 | RH4 | O13 | H14 | 60.0° | 68.0° |
| O13 | RH4 | O11 | N1 | 20.1° | 86.3° |
| O13 | RH4 | O11 | RH3 | 101.8° | 97.0° |
| O13 | RH4 | N1 | RH3 | 99.1° | 97.1° |
| O13 | RH4 | O11 | C1 | 103.1° | 42.0° |
| O13 | RH4 | N1 | C3 | 2.7° | 105.7° |
| O13 | RH4 | N1 | C5 | 179.8° | 72.9° |
| RH4 | O13 | H1 | H14 | 120.0° | 118.6° |
| O13 | RH4 | O15 | H2 | 180.0° | 80.1° |
| O13 | RH4 | O15 | H16 | 60.0° | 37.3° |
| O11 | RH4 | N1 | RH3 | 120.8° | 176.6° |
| RH4 | O11 | C1 | C2 | 179.6° | 120.8° |
| O11 | RH4 | N1 | C3 | 24.3° | 19.3° |
| O11 | RH4 | N1 | C5 | 158.5° | 159.2° |
| O11 | RH4 | O13 | H1 | 47.8° | 158.0° |
| O11 | RH4 | O15 | H2 | 47.3° | 171.0° |
| O11 | RH4 | O13 | H14 | 167.8° | 40.8° |
| O11 | RH4 | O15 | H16 | 72.7° | 71.5° |
| N1 | RH4 | O11 | C1 | 123.3° | 128.3° |
| RH4 | N1 | C3 | C5 | 177.1° | 178.9° |
| RH4 | N1 | C3 | N2 | 176.9° | 178.9° |
| RH4 | N1 | C5 | C4 | 177.6° | 178.9° |
| RH4 | N1 | C3 | H8 | 3.1° | 1.1° |
| RH4 | N1 | C5 | H10 | 2.4° | 1.2° |
| N1 | RH4 | O13 | H1 | 137.7° | 18.1° |
| N1 | RH4 | O15 | H2 | 139.2° | 12.8° |
| N1 | RH4 | O13 | H14 | 17.7° | 135.4° |
| N1 | RH4 | O15 | H16 | 100.8° | 104.7° |
| O11 | C1 | C2 | H5 | 178.7° | 178.0° |
| O11 | C1 | C2 | H6 | 58.8° | 58.0° |
| O11 | C1 | C2 | H7 | 61.3° | 62.0° |
| C1 | O11 | RH4 | RH3 | 1.3° | 55.1° |
| C1 | C2 | H5 | H6 | 120.0° | 120.3° |
| C1 | C2 | H5 | H7 | 120.0° | 120.2° |
| C1 | C2 | H6 | H7 | 120.0° | 120.2° |
| N1 | C3 | N2 | H8 | 180.0° | 180.0° |
| N1 | C3 | N2 | C4 | 0.0° | 0.0° |
| C3 | N1 | C5 | C4 | 0.4° | 0.0° |
| C3 | N1 | C5 | H10 | 179.6° | 180.0° |
| C3 | N1 | RH4 | RH3 | 96.5° | 157.2° |
| C5 | N1 | C3 | N2 | 0.3° | 0.0° |
| N1 | C5 | C4 | N2 | 0.3° | 0.1° |
| N1 | C5 | C4 | H10 | 180.0° | 179.9° |
| C5 | N1 | C3 | H8 | 179.7° | 180.0° |
| N1 | C5 | C4 | H9 | 179.7° | 180.0° |
| C5 | N1 | RH4 | RH3 | 80.7° | 24.2° |
| C3 | N2 | C4 | C5 | 0.2° | 0.1° |
| C3 | N2 | C4 | H9 | 179.8° | 180.0° |
| N2 | C4 | C5 | H9 | 180.0° | 179.9° |
| C4 | N2 | C3 | H8 | 180.0° | 180.0° |
| N2 | C4 | C5 | H10 | 179.7° | 180.0° |
| H5 | C2 | H6 | H7 | 120.0° | 119.5° |
| H9 | C4 | C5 | H10 | 0.3° | 0.1° |
| RH3 | RH4 | O13 | H1 | 42.7° | 129.0° |
| RH3 | RH4 | O15 | H2 | 42.0° | 98.0° |
| RH4 | RH3 | O9 | H3 | 100.0° | 173.4° |
| RH4 | RH3 | O10 | H11 | 163.5° | 115.0° |
| RH4 | RH3 | O14 | H12 | 86.6° | 151.5° |
| RH4 | RH3 | O9 | H4 | 140.0° | 55.0° |
| RH4 | RH3 | O10 | H13 | 43.5° | 3.0° |
| RH3 | RH4 | O13 | H14 | 77.3° | 113.8° |
| RH4 | RH3 | O14 | H15 | 153.4° | 91.1° |
| RH3 | RH4 | O15 | H16 | 162.0° | 144.5° |
