RIL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.34Å | 1.34Å | |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C1 | H12 | sing | 1.08Å | 1.10Å | |
| C2 | C5 | sing | 1.50Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.10Å | 1.12Å | |
| C5 | H52 | sing | 1.10Å | 1.12Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.10Å | 1.11Å | |
| C7 | H72 | sing | 1.10Å | 1.12Å | |
| C10 | C13 | sing | 1.52Å | 1.53Å | |
| C10 | H101 | sing | 1.10Å | 1.12Å | |
| C10 | H102 | sing | 1.10Å | 1.11Å | |
| C13 | P16 | sing | 1.81Å | 1.83Å | |
| C13 | H131 | sing | 1.10Å | 1.11Å | |
| C13 | H132 | sing | 1.10Å | 1.11Å | |
| P16 | O20 | doub | 1.49Å | 1.55Å | |
| P16 | O21 | sing | 1.61Å | 1.57Å | |
| P16 | O1 | sing | 1.61Å | 59.94Å | |
| O21 | C23 | sing | 1.42Å | 1.43Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C24 | C27 | sing | 1.51Å | 1.55Å | |
| C24 | O28 | sing | 1.43Å | 1.40Å | |
| C24 | H24 | sing | 1.10Å | 1.11Å | |
| C27 | O31 | sing | 1.43Å | 1.40Å | |
| C27 | H271 | sing | 1.10Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| O28 | C30 | sing | 1.44Å | 1.59Å | |
| C30 | O31 | sing | 1.44Å | 1.59Å | |
| C30 | C34 | sing | 1.52Å | 1.53Å | |
| C30 | C38 | sing | 1.52Å | 1.53Å | |
| C34 | H341 | sing | 1.09Å | 1.12Å | |
| C34 | H342 | sing | 1.09Å | 1.12Å | |
| C34 | H343 | sing | 1.09Å | 1.12Å | |
| C38 | H381 | sing | 1.09Å | 1.11Å | |
| C38 | H382 | sing | 1.09Å | 1.12Å | |
| C38 | H383 | sing | 1.09Å | 1.11Å | |
| O1 | HO1 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.4° | 121.5° |
| C2 | C1 | H12 | 133.2° | 120.4° |
| C1 | C2 | C5 | 109.4° | 124.0° |
| C1 | C2 | H2 | 120.6° | 118.6° |
| H11 | C1 | H12 | 117.4° | 118.0° |
| C5 | C2 | H2 | 130.0° | 117.4° |
| C2 | C5 | C7 | 108.9° | 111.3° |
| C2 | C5 | H51 | 112.4° | 110.7° |
| C2 | C5 | H52 | 112.5° | 108.5° |
| C7 | C5 | H51 | 112.4° | 109.6° |
| C7 | C5 | H52 | 112.4° | 109.8° |
| C5 | C7 | C10 | 109.2° | 111.2° |
| C5 | C7 | H71 | 112.3° | 109.7° |
| C5 | C7 | H72 | 112.3° | 109.6° |
| H51 | C5 | H52 | 98.0° | 106.8° |
| C10 | C7 | H71 | 112.3° | 109.5° |
| C10 | C7 | H72 | 112.3° | 109.8° |
| C7 | C10 | C13 | 108.9° | 112.2° |
| C7 | C10 | H101 | 112.4° | 109.4° |
| C7 | C10 | H102 | 112.4° | 109.5° |
| H71 | C7 | H72 | 98.1° | 107.0° |
| C13 | C10 | H101 | 112.4° | 108.9° |
| C13 | C10 | H102 | 112.4° | 109.2° |
| C10 | C13 | P16 | 109.1° | 113.6° |
| C10 | C13 | H131 | 112.3° | 110.6° |
| C10 | C13 | H132 | 112.3° | 109.1° |
| H101 | C10 | H102 | 98.1° | 107.4° |
| P16 | C13 | H131 | 112.3° | 108.6° |
| P16 | C13 | H132 | 112.3° | 107.2° |
| C13 | P16 | O20 | 108.6° | 112.8° |
| C13 | P16 | O21 | 110.9° | 105.1° |
| C13 | P16 | O1 | 125.4° | 103.3° |
| H131 | C13 | H132 | 98.1° | 107.4° |
| O20 | P16 | O21 | 107.0° | 115.6° |
| O20 | P16 | O1 | 104.4° | 115.5° |
| O21 | P16 | O1 | 99.0° | 103.0° |
| P16 | O21 | C23 | 112.5° | 121.5° |
| P16 | O1 | HO1 | 125.4° | 118.0° |
| O21 | C23 | C24 | 109.1° | 109.0° |
| O21 | C23 | H231 | 112.3° | 108.8° |
| O21 | C23 | H232 | 112.3° | 108.8° |
| C24 | C23 | H231 | 112.4° | 110.5° |
| C24 | C23 | H232 | 112.3° | 110.5° |
| C23 | C24 | C27 | 109.8° | 114.0° |
| C23 | C24 | O28 | 108.7° | 110.6° |
| C23 | C24 | H24 | 109.9° | 110.2° |
| H231 | C23 | H232 | 98.1° | 109.2° |
| C27 | C24 | O28 | 109.9° | 103.0° |
| C27 | C24 | H24 | 108.7° | 111.0° |
| C24 | C27 | O31 | 110.4° | 103.1° |
| C24 | C27 | H271 | 111.8° | 112.3° |
| C24 | C27 | H272 | 111.9° | 113.4° |
| O28 | C24 | H24 | 109.8° | 107.7° |
| C24 | O28 | C30 | 107.1° | 104.7° |
| O31 | C27 | H271 | 111.9° | 108.1° |
| O31 | C27 | H272 | 111.9° | 110.5° |
| C27 | O31 | C30 | 106.8° | 104.6° |
| H271 | C27 | H272 | 98.5° | 109.2° |
| O28 | C30 | O31 | 105.0° | 109.6° |
| O28 | C30 | C34 | 110.3° | 109.3° |
| O28 | C30 | C38 | 110.3° | 108.6° |
| O31 | C30 | C34 | 110.2° | 108.6° |
| O31 | C30 | C38 | 110.6° | 109.3° |
| C34 | C30 | C38 | 110.3° | 111.4° |
| C30 | C34 | H341 | 111.9° | 110.5° |
| C30 | C34 | H342 | 110.3° | 110.6° |
| C30 | C34 | H343 | 111.9° | 110.6° |
| C30 | C38 | H381 | 111.9° | 110.6° |
| C30 | C38 | H382 | 110.3° | 110.5° |
| C30 | C38 | H383 | 111.9° | 110.5° |
| H341 | C34 | H342 | 111.9° | 108.3° |
| H341 | C34 | H343 | 98.5° | 108.3° |
| H342 | C34 | H343 | 111.9° | 108.4° |
| H381 | C38 | H382 | 111.9° | 108.4° |
| H381 | C38 | H383 | 98.5° | 108.4° |
| H382 | C38 | H383 | 111.9° | 108.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 180.0° | 180.0° |
| C1 | C2 | C5 | H2 | 180.0° | 179.3° |
| C1 | C2 | C5 | C7 | 179.7° | 122.2° |
| C1 | C2 | C5 | H51 | 55.0° | 0.1° |
| C1 | C2 | C5 | H52 | 54.5° | 116.8° |
| H11 | C1 | C2 | C5 | 180.0° | 180.0° |
| H11 | C1 | C2 | H2 | 0.0° | 0.8° |
| H12 | C1 | C2 | C5 | 0.0° | 0.0° |
| H12 | C1 | C2 | H2 | 180.0° | 179.3° |
| C2 | C5 | C7 | H51 | 125.2° | 122.8° |
| C2 | C5 | C7 | H52 | 125.3° | 120.1° |
| C2 | C5 | H51 | H52 | 118.4° | 117.9° |
| C2 | C5 | C7 | C10 | 179.9° | 178.7° |
| C2 | C5 | C7 | H71 | 54.8° | 60.0° |
| C2 | C5 | C7 | H72 | 54.6° | 57.2° |
| H2 | C2 | C5 | C7 | 0.3° | 58.5° |
| H2 | C2 | C5 | H51 | 125.0° | 179.3° |
| H2 | C2 | C5 | H52 | 125.5° | 62.4° |
| C7 | C5 | H51 | H52 | 118.4° | 118.9° |
| C5 | C7 | C10 | H71 | 125.3° | 121.4° |
| C5 | C7 | C10 | H72 | 125.3° | 121.4° |
| C5 | C7 | H71 | H72 | 118.2° | 118.8° |
| C5 | C7 | C10 | C13 | 179.1° | 179.0° |
| C5 | C7 | C10 | H101 | 55.7° | 60.0° |
| C5 | C7 | C10 | H102 | 53.8° | 57.5° |
| H51 | C5 | C7 | C10 | 54.7° | 58.5° |
| H51 | C5 | C7 | H71 | 179.9° | 62.8° |
| H51 | C5 | C7 | H72 | 70.6° | 180.0° |
| H52 | C5 | C7 | C10 | 54.8° | 58.6° |
| H52 | C5 | C7 | H71 | 70.5° | 179.9° |
| H52 | C5 | C7 | H72 | 179.9° | 62.9° |
| C10 | C7 | H71 | H72 | 118.2° | 118.9° |
| C7 | C10 | C13 | H101 | 125.2° | 121.3° |
| C7 | C10 | C13 | H102 | 125.2° | 121.7° |
| C7 | C10 | H101 | H102 | 118.3° | 118.9° |
| C7 | C10 | C13 | P16 | 179.1° | 177.5° |
| C7 | C10 | C13 | H131 | 53.8° | 60.0° |
| C7 | C10 | C13 | H132 | 55.7° | 57.9° |
| H71 | C7 | C10 | C13 | 53.8° | 59.6° |
| H71 | C7 | C10 | H101 | 179.1° | 61.4° |
| H71 | C7 | C10 | H102 | 71.5° | 178.9° |
| H72 | C7 | C10 | C13 | 55.6° | 57.6° |
| H72 | C7 | C10 | H101 | 69.6° | 178.6° |
| H72 | C7 | C10 | H102 | 179.1° | 63.9° |
| C13 | C10 | H101 | H102 | 118.4° | 118.2° |
| C10 | C13 | P16 | H131 | 125.2° | 123.6° |
| C10 | C13 | P16 | H132 | 125.3° | 120.6° |
| C10 | C13 | H131 | H132 | 118.3° | 119.0° |
| C10 | C13 | P16 | O20 | 63.0° | 60.0° |
| C10 | C13 | P16 | O21 | 179.6° | 66.9° |
| C10 | C13 | P16 | O1 | 61.1° | 174.6° |
| H101 | C10 | C13 | P16 | 55.7° | 56.2° |
| H101 | C10 | C13 | H131 | 179.0° | 178.7° |
| H101 | C10 | C13 | H132 | 69.6° | 63.3° |
| H102 | C10 | C13 | P16 | 53.8° | 60.8° |
| H102 | C10 | C13 | H131 | 71.4° | 61.6° |
| H102 | C10 | C13 | H132 | 179.1° | 179.6° |
| P16 | C13 | H131 | H132 | 118.3° | 115.6° |
| C13 | P16 | O20 | O21 | 119.8° | 121.0° |
| C13 | P16 | O20 | O1 | 135.8° | 118.6° |
| C13 | P16 | O21 | O1 | 133.5° | 107.9° |
| C13 | P16 | O21 | C23 | 54.9° | 60.0° |
| C13 | P16 | O1 | HO1 | 180.0° | 130.1° |
| H131 | C13 | P16 | O20 | 171.7° | 176.5° |
| H131 | C13 | P16 | O21 | 54.3° | 56.7° |
| H131 | C13 | P16 | O1 | 64.1° | 51.0° |
| H132 | C13 | P16 | O20 | 62.2° | 60.7° |
| H132 | C13 | P16 | O21 | 55.1° | 172.5° |
| H132 | C13 | P16 | O1 | 173.6° | 64.8° |
| O20 | P16 | O21 | O1 | 108.2° | 127.0° |
| O20 | P16 | O21 | C23 | 173.2° | 174.9° |
| O20 | P16 | O1 | HO1 | 54.0° | 6.4° |
| P16 | O21 | C23 | C24 | 168.2° | 180.0° |
| P16 | O21 | C23 | H231 | 42.9° | 59.4° |
| P16 | O21 | C23 | H232 | 66.5° | 59.4° |
| O21 | P16 | O1 | HO1 | 56.3° | 120.7° |
| O1 | P16 | O21 | C23 | 78.6° | 47.9° |
| O21 | C23 | C24 | H231 | 125.3° | 119.5° |
| O21 | C23 | C24 | H232 | 125.2° | 119.5° |
| O21 | C23 | H231 | H232 | 118.2° | 118.6° |
| O21 | C23 | C24 | C27 | 66.7° | 179.5° |
| O21 | C23 | C24 | O28 | 53.6° | 64.1° |
| O21 | C23 | C24 | H24 | 173.8° | 54.9° |
| C24 | C23 | H231 | H232 | 118.3° | 121.8° |
| C23 | C24 | C27 | O28 | 119.5° | 119.8° |
| C23 | C24 | C27 | H24 | 120.3° | 125.1° |
| C23 | C24 | O28 | H24 | 120.3° | 120.5° |
| C23 | C24 | C27 | O31 | 125.6° | 159.1° |
| C23 | C24 | C27 | H271 | 109.1° | 43.0° |
| C23 | C24 | C27 | H272 | 0.4° | 81.4° |
| C23 | C24 | O28 | C30 | 120.6° | 153.1° |
| H231 | C23 | C24 | C27 | 168.0° | 60.0° |
| H231 | C23 | C24 | O28 | 71.7° | 55.4° |
| H231 | C23 | C24 | H24 | 48.5° | 174.4° |
| H232 | C23 | C24 | C27 | 58.6° | 61.0° |
| H232 | C23 | C24 | O28 | 178.8° | 176.4° |
| H232 | C23 | C24 | H24 | 61.0° | 64.6° |
| C27 | C24 | O28 | H24 | 119.5° | 117.4° |
| C24 | C27 | O31 | H271 | 125.3° | 119.1° |
| C24 | C27 | O31 | H272 | 125.3° | 121.5° |
| C24 | C27 | H271 | H272 | 117.8° | 126.7° |
| C27 | C24 | O28 | C30 | 0.4° | 31.0° |
| C24 | C27 | O31 | C30 | 8.8° | 31.2° |
| O28 | C24 | C27 | O31 | 6.1° | 39.2° |
| O28 | C24 | C27 | H271 | 131.4° | 76.9° |
| O28 | C24 | C27 | H272 | 119.1° | 158.8° |
| C24 | O28 | C30 | O31 | 4.6° | 12.4° |
| C24 | O28 | C30 | C34 | 114.1° | 106.5° |
| C24 | O28 | C30 | C38 | 123.8° | 131.8° |
| H24 | C24 | C27 | O31 | 114.1° | 75.8° |
| H24 | C24 | C27 | H271 | 11.2° | 168.1° |
| H24 | C24 | C27 | H272 | 120.6° | 43.7° |
| H24 | C24 | O28 | C30 | 119.1° | 86.4° |
| O31 | C27 | H271 | H272 | 117.8° | 120.2° |
| C27 | O31 | C30 | O28 | 8.3° | 12.7° |
| C27 | O31 | C30 | C34 | 110.4° | 132.0° |
| C27 | O31 | C30 | C38 | 127.3° | 106.3° |
| H271 | C27 | O31 | C30 | 134.1° | 87.9° |
| H272 | C27 | O31 | C30 | 116.5° | 152.7° |
| O28 | C30 | O31 | C34 | 118.7° | 119.3° |
| O28 | C30 | O31 | C38 | 119.0° | 118.9° |
| O28 | C30 | C34 | C38 | 122.1° | 120.0° |
| O28 | C30 | C34 | H341 | 54.7° | 155.6° |
| O28 | C30 | C34 | H342 | 180.0° | 84.4° |
| O28 | C30 | C34 | H343 | 54.8° | 35.7° |
| O28 | C30 | C38 | H381 | 54.7° | 89.7° |
| O28 | C30 | C38 | H382 | 180.0° | 30.3° |
| O28 | C30 | C38 | H383 | 54.7° | 150.3° |
| O31 | C30 | C34 | C38 | 122.4° | 120.5° |
| O31 | C30 | C34 | H341 | 60.7° | 84.8° |
| O31 | C30 | C34 | H342 | 64.5° | 35.1° |
| O31 | C30 | C34 | H343 | 170.2° | 155.2° |
| O31 | C30 | C38 | H381 | 170.4° | 150.8° |
| O31 | C30 | C38 | H382 | 64.3° | 89.3° |
| O31 | C30 | C38 | H383 | 61.0° | 30.7° |
| C30 | C34 | H341 | H342 | 124.4° | 121.3° |
| C30 | C34 | H341 | H343 | 117.8° | 121.3° |
| C30 | C34 | H342 | H343 | 125.3° | 121.4° |
| C34 | C30 | C38 | H381 | 67.4° | 30.7° |
| C34 | C30 | C38 | H382 | 57.9° | 150.7° |
| C34 | C30 | C38 | H383 | 176.8° | 89.3° |
| C38 | C30 | C34 | H341 | 176.9° | 35.6° |
| C38 | C30 | C34 | H342 | 57.9° | 155.6° |
| C38 | C30 | C34 | H343 | 67.4° | 84.3° |
| C30 | C38 | H381 | H382 | 124.4° | 121.3° |
| C30 | C38 | H381 | H383 | 117.8° | 121.3° |
| C30 | C38 | H382 | H383 | 125.3° | 121.3° |
| H341 | C34 | H342 | H343 | 109.5° | 117.3° |
| H381 | C38 | H382 | H383 | 109.5° | 117.4° |
