P87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | sing | 1.44Å | 1.43Å | |
| O | C3 | sing | 1.44Å | 1.43Å | |
| C2 | C1 | sing | 1.54Å | 1.51Å | |
| C3 | C | sing | 1.54Å | 1.52Å | |
| C7 | C8 | sing | 1.55Å | 1.53Å | |
| C7 | N | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C1 | C | sing | 1.54Å | 1.52Å | |
| C1 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| N | C6 | sing | 1.35Å | 1.31Å | |
| N | C10 | sing | 1.47Å | 1.46Å | |
| C6 | O1 | doub | 1.21Å | 1.24Å | |
| C9 | C10 | sing | 1.54Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O | C3 | 114.1° | 105.2° |
| O | C2 | C1 | 105.9° | 104.8° |
| O | C2 | H14 | 110.4° | 110.4° |
| O | C2 | H15 | 110.3° | 110.5° |
| O | C3 | C | 103.7° | 104.8° |
| O | C3 | H16 | 110.9° | 110.4° |
| O | C3 | H17 | 110.9° | 110.4° |
| C2 | C1 | C | 105.3° | 104.0° |
| C2 | C1 | C4 | 111.5° | 110.5° |
| C2 | C1 | H13 | 109.4° | 110.7° |
| C1 | C2 | H14 | 110.4° | 110.4° |
| C1 | C2 | H15 | 110.4° | 110.3° |
| C3 | C | C1 | 105.9° | 104.1° |
| C | C3 | H16 | 110.9° | 110.4° |
| C | C3 | H17 | 110.9° | 110.3° |
| C3 | C | H18 | 110.4° | 110.5° |
| C3 | C | H19 | 110.4° | 110.5° |
| C8 | C7 | N | 102.1° | 104.7° |
| C7 | C8 | C9 | 106.7° | 101.5° |
| C7 | C8 | H5 | 110.2° | 111.2° |
| C7 | C8 | H6 | 110.1° | 110.9° |
| C8 | C7 | H7 | 111.3° | 110.4° |
| C8 | C7 | H8 | 111.3° | 110.4° |
| C7 | N | C6 | 125.2° | 125.7° |
| C7 | N | C10 | 114.3° | 108.7° |
| N | C7 | H7 | 111.3° | 110.7° |
| N | C7 | H8 | 111.3° | 110.1° |
| C8 | C9 | C10 | 104.8° | 102.9° |
| C8 | C9 | H3 | 110.6° | 110.7° |
| C8 | C9 | H4 | 110.6° | 110.9° |
| C9 | C8 | H5 | 110.1° | 111.0° |
| C9 | C8 | H6 | 110.2° | 111.0° |
| C | C1 | C4 | 112.0° | 110.5° |
| C | C1 | H13 | 109.3° | 110.5° |
| C1 | C | H18 | 110.4° | 110.5° |
| C1 | C | H19 | 110.3° | 110.5° |
| C1 | C4 | C5 | 112.5° | 109.4° |
| C1 | C4 | H11 | 108.7° | 109.5° |
| C1 | C4 | H12 | 108.7° | 109.5° |
| C4 | C1 | H13 | 109.2° | 110.5° |
| C4 | C5 | C6 | 112.1° | 109.4° |
| C4 | C5 | H9 | 108.8° | 109.5° |
| C4 | C5 | H10 | 108.8° | 109.5° |
| C5 | C4 | H11 | 108.7° | 109.4° |
| C5 | C4 | H12 | 108.7° | 109.5° |
| C5 | C6 | N | 113.2° | 120.0° |
| C5 | C6 | O1 | 123.5° | 120.0° |
| C6 | C5 | H9 | 108.8° | 109.4° |
| C6 | C5 | H10 | 108.8° | 109.5° |
| C6 | N | C10 | 120.5° | 125.6° |
| N | C6 | O1 | 123.2° | 120.0° |
| N | C10 | C9 | 101.1° | 107.3° |
| N | C10 | H1 | 111.5° | 109.9° |
| N | C10 | H2 | 111.5° | 109.9° |
| C9 | C10 | H1 | 111.5° | 109.9° |
| C9 | C10 | H2 | 111.5° | 110.1° |
| C10 | C9 | H3 | 110.6° | 110.7° |
| C10 | C9 | H4 | 110.6° | 110.7° |
| H1 | C10 | H2 | 109.5° | 109.8° |
| H3 | C9 | H4 | 109.5° | 110.6° |
| H5 | C8 | H6 | 109.5° | 110.9° |
| H7 | C7 | H8 | 109.5° | 110.4° |
| H9 | C5 | H10 | 109.4° | 109.5° |
| H11 | C4 | H12 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 110.3° |
| H16 | C3 | H17 | 109.5° | 110.4° |
| H18 | C | H19 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | C1 | H14 | 119.4° | 118.9° |
| O | C2 | C1 | H15 | 119.4° | 119.0° |
| C2 | O | C3 | C | 13.5° | 40.5° |
| O | C2 | C1 | C | 14.1° | 24.0° |
| O | C2 | C1 | C4 | 135.8° | 142.6° |
| O | C2 | C1 | H13 | 103.2° | 94.7° |
| O | C2 | H14 | H15 | 121.7° | 122.4° |
| C2 | O | C3 | H16 | 132.6° | 78.3° |
| C2 | O | C3 | H17 | 105.6° | 159.3° |
| C3 | O | C2 | C1 | 0.3° | 40.5° |
| O | C3 | C | H16 | 119.1° | 118.9° |
| O | C3 | C | H17 | 119.1° | 118.8° |
| O | C3 | C | C1 | 21.6° | 24.0° |
| C3 | O | C2 | H14 | 119.7° | 78.3° |
| C3 | O | C2 | H15 | 119.1° | 159.4° |
| O | C3 | H16 | H17 | 122.7° | 122.3° |
| O | C3 | C | H18 | 97.8° | 94.7° |
| O | C3 | C | H19 | 141.0° | 142.7° |
| C2 | C1 | C | C3 | 22.2° | 0.0° |
| C2 | C1 | C | C4 | 121.3° | 118.6° |
| C2 | C1 | C | H13 | 117.5° | 118.8° |
| C2 | C1 | C4 | H13 | 121.0° | 122.8° |
| C2 | C1 | C4 | C5 | 61.2° | 70.4° |
| C2 | C1 | C4 | H11 | 59.2° | 169.7° |
| C2 | C1 | C4 | H12 | 178.3° | 49.6° |
| C1 | C2 | H14 | H15 | 121.7° | 122.2° |
| C2 | C1 | C | H18 | 97.3° | 118.7° |
| C2 | C1 | C | H19 | 141.6° | 118.7° |
| C3 | C | C1 | H18 | 119.4° | 118.7° |
| C3 | C | C1 | H19 | 119.5° | 118.7° |
| C3 | C | C1 | C4 | 143.5° | 118.6° |
| C3 | C | C1 | H13 | 95.3° | 118.8° |
| C | C3 | H16 | H17 | 122.7° | 122.3° |
| C3 | C | H18 | H19 | 121.7° | 122.6° |
| C8 | C7 | N | H7 | 118.8° | 119.0° |
| C8 | C7 | N | H8 | 118.8° | 118.7° |
| C7 | C8 | C9 | H5 | 119.6° | 118.3° |
| C7 | C8 | C9 | H6 | 119.6° | 117.9° |
| C8 | C7 | N | C6 | 168.8° | 155.8° |
| C8 | C7 | N | C10 | 10.0° | 24.5° |
| C7 | C8 | C9 | C10 | 28.3° | 35.7° |
| C7 | C8 | C9 | H3 | 90.9° | 154.0° |
| C7 | C8 | C9 | H4 | 147.6° | 82.7° |
| C7 | C8 | H5 | H6 | 121.3° | 123.9° |
| C8 | C7 | H7 | H8 | 123.4° | 122.4° |
| N | C7 | C8 | C9 | 11.9° | 37.3° |
| C7 | N | C6 | C5 | 6.8° | 0.0° |
| C7 | N | C6 | C10 | 178.7° | 179.7° |
| C7 | N | C6 | O1 | 176.9° | 179.7° |
| C7 | N | C10 | C9 | 27.2° | 1.3° |
| C7 | N | C10 | H1 | 91.5° | 120.7° |
| C7 | N | C10 | H2 | 145.8° | 118.3° |
| N | C7 | C8 | H5 | 131.4° | 80.8° |
| N | C7 | C8 | H6 | 107.7° | 155.3° |
| N | C7 | H7 | H8 | 123.4° | 122.2° |
| C8 | C9 | C10 | N | 32.6° | 22.2° |
| C8 | C9 | C10 | H3 | 119.3° | 118.4° |
| C8 | C9 | C10 | H4 | 119.3° | 118.5° |
| C8 | C9 | C10 | H1 | 86.1° | 97.2° |
| C8 | C9 | C10 | H2 | 151.2° | 141.7° |
| C8 | C9 | H3 | H4 | 122.2° | 123.4° |
| C9 | C8 | H5 | H6 | 121.3° | 123.9° |
| C9 | C8 | C7 | H7 | 130.6° | 81.8° |
| C9 | C8 | C7 | H8 | 106.9° | 155.8° |
| C | C1 | C4 | H13 | 121.3° | 122.6° |
| C | C1 | C4 | C5 | 178.9° | 175.0° |
| C | C1 | C4 | H11 | 58.5° | 55.1° |
| C | C1 | C4 | H12 | 60.6° | 65.0° |
| C | C1 | C2 | H14 | 133.6° | 94.9° |
| C | C1 | C2 | H15 | 105.3° | 143.0° |
| C1 | C | C3 | H16 | 140.7° | 94.9° |
| C1 | C | C3 | H17 | 97.5° | 142.8° |
| C1 | C | H18 | H19 | 121.6° | 122.7° |
| C1 | C4 | C5 | H11 | 120.5° | 120.0° |
| C1 | C4 | C5 | H12 | 120.5° | 120.0° |
| C1 | C4 | C5 | C6 | 147.3° | 180.0° |
| C1 | C4 | C5 | H9 | 27.0° | 60.0° |
| C1 | C4 | C5 | H10 | 92.2° | 60.0° |
| C1 | C4 | H11 | H12 | 118.7° | 120.1° |
| C4 | C1 | C2 | H14 | 104.7° | 23.7° |
| C4 | C1 | C2 | H15 | 16.4° | 98.4° |
| C4 | C1 | C | H18 | 24.0° | 122.7° |
| C4 | C1 | C | H19 | 97.1° | 0.0° |
| C4 | C5 | C6 | H9 | 120.4° | 120.0° |
| C4 | C5 | C6 | H10 | 120.4° | 120.0° |
| C4 | C5 | C6 | N | 167.5° | 179.7° |
| C4 | C5 | C6 | O1 | 16.2° | 0.0° |
| C4 | C5 | H9 | H10 | 118.8° | 120.1° |
| C5 | C4 | H11 | H12 | 118.6° | 120.0° |
| C5 | C4 | C1 | H13 | 59.8° | 52.4° |
| C5 | C6 | N | O1 | 176.3° | 179.7° |
| C5 | C6 | N | C10 | 172.0° | 179.7° |
| C6 | C5 | H9 | H10 | 118.8° | 120.0° |
| C6 | C5 | C4 | H11 | 92.2° | 60.0° |
| C6 | C5 | C4 | H12 | 26.9° | 60.0° |
| C6 | N | C10 | C9 | 151.7° | 179.0° |
| C6 | N | C10 | H1 | 89.7° | 59.6° |
| C6 | N | C10 | H2 | 33.1° | 61.4° |
| C6 | N | C7 | H7 | 72.5° | 85.2° |
| C6 | N | C7 | H8 | 50.0° | 37.1° |
| N | C6 | C5 | H9 | 72.1° | 60.3° |
| N | C6 | C5 | H10 | 47.1° | 59.7° |
| C10 | N | C6 | O1 | 4.4° | 0.0° |
| N | C10 | C9 | H1 | 118.6° | 119.4° |
| N | C10 | C9 | H2 | 118.6° | 119.5° |
| N | C10 | H1 | H2 | 123.9° | 121.0° |
| N | C10 | C9 | H3 | 86.7° | 140.6° |
| N | C10 | C9 | H4 | 151.8° | 96.4° |
| C10 | N | C7 | H7 | 108.7° | 94.5° |
| C10 | N | C7 | H8 | 128.8° | 143.2° |
| O1 | C6 | C5 | H9 | 104.2° | 120.0° |
| O1 | C6 | C5 | H10 | 136.6° | 120.0° |
| C9 | C10 | H1 | H2 | 123.9° | 121.2° |
| C10 | C9 | H3 | H4 | 122.1° | 123.1° |
| C10 | C9 | C8 | H5 | 147.9° | 82.6° |
| C10 | C9 | C8 | H6 | 91.3° | 153.6° |
| H1 | C10 | C9 | H3 | 154.7° | 21.2° |
| H1 | C10 | C9 | H4 | 33.2° | 144.2° |
| H2 | C10 | C9 | H3 | 31.9° | 99.9° |
| H2 | C10 | C9 | H4 | 89.6° | 23.2° |
| H3 | C9 | C8 | H5 | 28.7° | 35.8° |
| H3 | C9 | C8 | H6 | 149.5° | 88.0° |
| H4 | C9 | C8 | H5 | 92.9° | 159.0° |
| H4 | C9 | C8 | H6 | 28.0° | 35.2° |
| H5 | C8 | C7 | H7 | 109.8° | 160.0° |
| H5 | C8 | C7 | H8 | 12.6° | 37.7° |
| H6 | C8 | C7 | H7 | 11.1° | 36.2° |
| H6 | C8 | C7 | H8 | 133.5° | 86.2° |
| H9 | C5 | C4 | H11 | 147.4° | 180.0° |
| H9 | C5 | C4 | H12 | 93.5° | 60.0° |
| H10 | C5 | C4 | H11 | 28.2° | 59.9° |
| H10 | C5 | C4 | H12 | 147.3° | 180.0° |
| H11 | C4 | C1 | H13 | 179.8° | 67.5° |
| H12 | C4 | C1 | H13 | 60.6° | 172.4° |
| H13 | C1 | C2 | H14 | 16.2° | 146.5° |
| H13 | C1 | C2 | H15 | 137.4° | 24.3° |
| H13 | C1 | C | H18 | 145.3° | 0.1° |
| H13 | C1 | C | H19 | 24.2° | 122.5° |
| H16 | C3 | C | H18 | 21.2° | 146.4° |
| H16 | C3 | C | H19 | 99.9° | 23.8° |
| H17 | C3 | C | H18 | 143.1° | 24.1° |
| H17 | C3 | C | H19 | 21.9° | 98.5° |
