R88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1A | C1 | sing | 1.48Å | 1.52Å | |
| C1A | C6A | doub | 1.40Å | 1.43Å | Aromatic |
| C1A | C2A | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | O2 | doub | 1.22Å | 1.23Å | |
| C1 | C1B | sing | 1.47Å | 1.53Å | |
| C1B | C6B | doub | 1.40Å | 1.43Å | Aromatic |
| C1B | C2B | sing | 1.40Å | 1.43Å | Aromatic |
| C6B | C5B | sing | 1.38Å | 1.42Å | Aromatic |
| C6B | H6 | sing | 1.08Å | 1.10Å | |
| C5B | C4B | doub | 1.39Å | 1.43Å | Aromatic |
| C5B | H5 | sing | 1.08Å | 1.10Å | |
| C4B | C3B | sing | 1.39Å | 1.42Å | Aromatic |
| C4B | O1C | sing | 1.36Å | 1.40Å | |
| C2C | C3C | sing | 1.51Å | 1.50Å | |
| C2C | O1C | sing | 1.43Å | 1.44Å | |
| C2C | H151 | sing | 1.09Å | 1.11Å | |
| C2C | H152 | sing | 1.09Å | 1.12Å | |
| C3C | C4C | doub | 1.31Å | 1.33Å | |
| C3C | H16 | sing | 1.08Å | 1.10Å | |
| C4C | C5C | sing | 1.51Å | 1.52Å | |
| C4C | H17 | sing | 1.08Å | 1.10Å | |
| C5C | N1D | sing | 1.47Å | 1.51Å | |
| C5C | H201 | sing | 1.09Å | 1.11Å | |
| C5C | H202 | sing | 1.09Å | 1.12Å | |
| N1D | C1F | sing | 1.47Å | 1.49Å | |
| N1D | C1E | sing | 1.47Å | 1.50Å | |
| C1F | H271 | sing | 1.09Å | 1.11Å | |
| C1F | H272 | sing | 1.09Å | 1.11Å | |
| C1F | H273 | sing | 1.09Å | 1.11Å | |
| C1E | C2E | sing | 1.53Å | 1.56Å | |
| C1E | C3E | sing | 1.53Å | 1.55Å | |
| C1E | H25 | sing | 1.09Å | 1.11Å | |
| C2E | C3E | sing | 1.53Å | 1.54Å | |
| C2E | H261 | sing | 1.09Å | 1.12Å | |
| C2E | H262 | sing | 1.09Å | 1.11Å | |
| C3B | C2B | doub | 1.38Å | 1.42Å | Aromatic |
| C3B | H3 | sing | 1.08Å | 1.10Å | |
| C2B | H2 | sing | 1.08Å | 1.10Å | |
| C6A | C5A | sing | 1.38Å | 1.42Å | Aromatic |
| C6A | H13 | sing | 1.08Å | 1.10Å | |
| C5A | C4A | doub | 1.38Å | 1.42Å | Aromatic |
| C5A | H12 | sing | 1.08Å | 1.10Å | |
| C4A | BR23 | sing | 1.89Å | 1.84Å | |
| C4A | C3A | sing | 1.38Å | 1.42Å | Aromatic |
| C3E | H3E1 | sing | 1.09Å | 1.11Å | |
| C3E | H3E2 | sing | 1.09Å | 1.11Å | |
| C3A | C2A | doub | 1.38Å | 1.42Å | Aromatic |
| C3A | H10 | sing | 1.08Å | 1.10Å | |
| C2A | H9 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C1A | C6A | 121.7° | 120.1° |
| C1 | C1A | C2A | 118.8° | 120.1° |
| C1A | C1 | O2 | 117.2° | 120.0° |
| C1A | C1 | C1B | 124.3° | 120.0° |
| C6A | C1A | C2A | 119.6° | 119.7° |
| C1A | C6A | C5A | 120.1° | 119.8° |
| C1A | C6A | H13 | 120.0° | 120.1° |
| C1A | C2A | C3A | 120.3° | 119.8° |
| C1A | C2A | H9 | 119.8° | 120.1° |
| O2 | C1 | C1B | 118.5° | 120.0° |
| C1 | C1B | C6B | 119.1° | 120.1° |
| C1 | C1B | C2B | 122.1° | 120.1° |
| C6B | C1B | C2B | 118.8° | 119.8° |
| C1B | C6B | C5B | 120.7° | 119.9° |
| C1B | C6B | H6 | 119.7° | 120.0° |
| C1B | C2B | C3B | 120.5° | 119.9° |
| C1B | C2B | H2 | 119.7° | 120.0° |
| C5B | C6B | H6 | 119.6° | 120.0° |
| C6B | C5B | C4B | 120.1° | 120.1° |
| C6B | C5B | H5 | 120.0° | 120.0° |
| C4B | C5B | H5 | 119.9° | 119.9° |
| C5B | C4B | C3B | 119.7° | 120.2° |
| C5B | C4B | O1C | 121.0° | 119.9° |
| C3B | C4B | O1C | 119.3° | 119.9° |
| C4B | C3B | C2B | 120.1° | 120.1° |
| C4B | C3B | H3 | 119.9° | 119.9° |
| C4B | O1C | C2C | 115.8° | 106.8° |
| C3C | C2C | O1C | 106.8° | 109.4° |
| C3C | C2C | H151 | 113.2° | 109.4° |
| C3C | C2C | H152 | 113.2° | 109.5° |
| C2C | C3C | C4C | 122.6° | 120.0° |
| C2C | C3C | H16 | 118.7° | 120.0° |
| O1C | C2C | H151 | 113.2° | 109.4° |
| O1C | C2C | H152 | 113.2° | 109.5° |
| H151 | C2C | H152 | 97.3° | 109.6° |
| C4C | C3C | H16 | 118.7° | 120.0° |
| C3C | C4C | C5C | 123.6° | 120.1° |
| C3C | C4C | H17 | 118.2° | 120.0° |
| C5C | C4C | H17 | 118.2° | 120.0° |
| C4C | C5C | N1D | 115.4° | 109.5° |
| C4C | C5C | H201 | 110.1° | 109.4° |
| C4C | C5C | H202 | 110.1° | 109.5° |
| N1D | C5C | H201 | 110.1° | 109.4° |
| N1D | C5C | H202 | 110.1° | 109.5° |
| C5C | N1D | C1F | 112.8° | 106.7° |
| C5C | N1D | C1E | 110.3° | 106.7° |
| H201 | C5C | H202 | 100.1° | 109.5° |
| C1F | N1D | C1E | 116.0° | 106.8° |
| N1D | C1F | H271 | 112.8° | 109.5° |
| N1D | C1F | H272 | 111.0° | 109.5° |
| N1D | C1F | H273 | 111.0° | 109.6° |
| N1D | C1E | C2E | 123.0° | 117.5° |
| N1D | C1E | C3E | 116.5° | 117.5° |
| N1D | C1E | H25 | 115.3° | 115.6° |
| H271 | C1F | H272 | 111.0° | 109.4° |
| H271 | C1F | H273 | 111.0° | 109.5° |
| H272 | C1F | H273 | 99.3° | 109.5° |
| C2E | C1E | C3E | 59.6° | 60.0° |
| C2E | C1E | H25 | 115.3° | 117.5° |
| C1E | C2E | C3E | 59.9° | 60.0° |
| C1E | C2E | H261 | 135.1° | 117.5° |
| C1E | C2E | H262 | 135.0° | 117.5° |
| C3E | C1E | H25 | 115.3° | 117.5° |
| C1E | C3E | C2E | 60.5° | 60.0° |
| C1E | C3E | H3E1 | 134.7° | 117.5° |
| C1E | C3E | H3E2 | 134.7° | 117.5° |
| C3E | C2E | H261 | 135.1° | 117.5° |
| C3E | C2E | H262 | 135.1° | 117.5° |
| C2E | C3E | H3E1 | 134.7° | 117.5° |
| C2E | C3E | H3E2 | 134.7° | 117.4° |
| H261 | C2E | H262 | 70.5° | 115.6° |
| C2B | C3B | H3 | 119.9° | 120.0° |
| C3B | C2B | H2 | 119.7° | 120.0° |
| C5A | C6A | H13 | 120.0° | 120.1° |
| C6A | C5A | C4A | 119.9° | 120.2° |
| C6A | C5A | H12 | 120.0° | 119.9° |
| C4A | C5A | H12 | 120.0° | 120.0° |
| C5A | C4A | BR23 | 120.1° | 119.9° |
| C5A | C4A | C3A | 120.2° | 120.3° |
| BR23 | C4A | C3A | 119.7° | 119.8° |
| C4A | C3A | C2A | 119.9° | 120.2° |
| C4A | C3A | H10 | 120.1° | 120.0° |
| H3E1 | C3E | H3E2 | 70.9° | 115.6° |
| C2A | C3A | H10 | 120.0° | 119.9° |
| C3A | C2A | H9 | 119.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C1A | C6A | C2A | 179.4° | 179.8° |
| C1A | C1 | O2 | C1B | 179.6° | 180.0° |
| C1A | C1 | C1B | C6B | 170.2° | 146.0° |
| C1A | C1 | C1B | C2B | 9.9° | 34.0° |
| C1 | C1A | C6A | C5A | 179.5° | 180.0° |
| C1 | C1A | C6A | H13 | 0.5° | 0.1° |
| C1 | C1A | C2A | C3A | 179.5° | 179.7° |
| C1 | C1A | C2A | H9 | 0.6° | 0.2° |
| C6A | C1A | C1 | O2 | 119.2° | 7.6° |
| C6A | C1A | C1 | C1B | 61.2° | 172.4° |
| C1A | C6A | C5A | H13 | 180.0° | 179.9° |
| C1A | C6A | C5A | C4A | 0.1° | 0.0° |
| C1A | C6A | C5A | H12 | 179.9° | 180.0° |
| C6A | C1A | C2A | C3A | 0.0° | 0.5° |
| C6A | C1A | C2A | H9 | 180.0° | 180.0° |
| C2A | C1A | C1 | O2 | 60.2° | 172.2° |
| C2A | C1A | C1 | C1B | 119.4° | 7.8° |
| C2A | C1A | C6A | C5A | 0.1° | 0.2° |
| C2A | C1A | C6A | H13 | 179.9° | 179.8° |
| C1A | C2A | C3A | C4A | 0.0° | 0.5° |
| C1A | C2A | C3A | H9 | 180.0° | 179.5° |
| C1A | C2A | C3A | H10 | 180.0° | 179.7° |
| O2 | C1 | C1B | C6B | 10.2° | 34.0° |
| O2 | C1 | C1B | C2B | 169.7° | 146.0° |
| C1 | C1B | C6B | C2B | 179.8° | 180.0° |
| C1 | C1B | C6B | C5B | 179.7° | 180.0° |
| C1 | C1B | C6B | H6 | 0.3° | 0.0° |
| C1 | C1B | C2B | C3B | 179.8° | 179.8° |
| C1 | C1B | C2B | H2 | 0.2° | 0.0° |
| C1B | C6B | C5B | H6 | 180.0° | 180.0° |
| C1B | C6B | C5B | C4B | 0.1° | 0.0° |
| C1B | C6B | C5B | H5 | 179.9° | 180.0° |
| C6B | C1B | C2B | C3B | 0.0° | 0.3° |
| C6B | C1B | C2B | H2 | 180.0° | 180.0° |
| C2B | C1B | C6B | C5B | 0.1° | 0.0° |
| C2B | C1B | C6B | H6 | 179.9° | 180.0° |
| C1B | C2B | C3B | C4B | 0.0° | 0.5° |
| C1B | C2B | C3B | H2 | 180.0° | 179.8° |
| C1B | C2B | C3B | H3 | 180.0° | 179.9° |
| C6B | C5B | C4B | H5 | 180.0° | 180.0° |
| C6B | C5B | C4B | C3B | 0.0° | 0.2° |
| C6B | C5B | C4B | O1C | 179.7° | 180.0° |
| H6 | C6B | C5B | C4B | 179.9° | 180.0° |
| H6 | C6B | C5B | H5 | 0.1° | 0.0° |
| C5B | C4B | C3B | O1C | 179.6° | 179.8° |
| C5B | C4B | O1C | C2C | 55.1° | 180.0° |
| C5B | C4B | C3B | C2B | 0.0° | 0.5° |
| C5B | C4B | C3B | H3 | 180.0° | 179.9° |
| H5 | C5B | C4B | C3B | 180.0° | 179.7° |
| H5 | C5B | C4B | O1C | 0.3° | 0.0° |
| C3B | C4B | O1C | C2C | 125.2° | 0.3° |
| C4B | C3B | C2B | H3 | 180.0° | 179.6° |
| C4B | C3B | C2B | H2 | 180.0° | 179.7° |
| C4B | O1C | C2C | C3C | 172.2° | 180.0° |
| C4B | O1C | C2C | H151 | 47.0° | 60.1° |
| C4B | O1C | C2C | H152 | 62.5° | 60.0° |
| O1C | C4B | C3B | C2B | 179.6° | 179.7° |
| O1C | C4B | C3B | H3 | 0.4° | 0.2° |
| C3C | C2C | O1C | H151 | 125.3° | 119.9° |
| C3C | C2C | O1C | H152 | 125.3° | 120.0° |
| C3C | C2C | H151 | H152 | 119.1° | 120.1° |
| C2C | C3C | C4C | H16 | 180.0° | 180.0° |
| C2C | C3C | C4C | C5C | 179.7° | 180.0° |
| C2C | C3C | C4C | H17 | 0.3° | 0.0° |
| O1C | C2C | H151 | H152 | 119.1° | 120.0° |
| O1C | C2C | C3C | C4C | 102.3° | 120.0° |
| O1C | C2C | C3C | H16 | 77.7° | 60.0° |
| H151 | C2C | C3C | C4C | 22.9° | 120.1° |
| H151 | C2C | C3C | H16 | 157.1° | 59.9° |
| H152 | C2C | C3C | C4C | 132.4° | 0.1° |
| H152 | C2C | C3C | H16 | 47.6° | 179.9° |
| C3C | C4C | C5C | H17 | 180.0° | 180.0° |
| C3C | C4C | C5C | N1D | 87.5° | 119.9° |
| C3C | C4C | C5C | H201 | 37.8° | 0.0° |
| C3C | C4C | C5C | H202 | 147.3° | 120.0° |
| H16 | C3C | C4C | C5C | 0.3° | 0.0° |
| H16 | C3C | C4C | H17 | 179.7° | 180.0° |
| C4C | C5C | N1D | H201 | 125.3° | 119.9° |
| C4C | C5C | N1D | H202 | 125.3° | 120.0° |
| C4C | C5C | H201 | H202 | 115.9° | 120.0° |
| C4C | C5C | N1D | C1F | 44.1° | 66.1° |
| C4C | C5C | N1D | C1E | 87.4° | 180.0° |
| H17 | C4C | C5C | N1D | 92.5° | 60.1° |
| H17 | C4C | C5C | H201 | 142.2° | 180.0° |
| H17 | C4C | C5C | H202 | 32.7° | 60.0° |
| N1D | C5C | H201 | H202 | 115.9° | 120.0° |
| C5C | N1D | C1F | C1E | 128.6° | 113.8° |
| C5C | N1D | C1F | H271 | 180.0° | 180.0° |
| C5C | N1D | C1F | H272 | 54.7° | 60.1° |
| C5C | N1D | C1F | H273 | 54.7° | 59.9° |
| C5C | N1D | C1E | C2E | 48.8° | 180.0° |
| C5C | N1D | C1E | C3E | 118.3° | 111.3° |
| C5C | N1D | C1E | H25 | 101.9° | 34.4° |
| H201 | C5C | N1D | C1F | 169.3° | 53.8° |
| H201 | C5C | N1D | C1E | 37.8° | 60.1° |
| H202 | C5C | N1D | C1F | 81.2° | 173.9° |
| H202 | C5C | N1D | C1E | 147.3° | 60.0° |
| N1D | C1F | H271 | H272 | 125.3° | 119.9° |
| N1D | C1F | H271 | H273 | 125.3° | 120.1° |
| N1D | C1F | H272 | H273 | 116.8° | 120.1° |
| C1F | N1D | C1E | C2E | 178.6° | 66.2° |
| C1F | N1D | C1E | C3E | 111.9° | 134.8° |
| C1F | N1D | C1E | H25 | 27.9° | 79.5° |
| C1E | N1D | C1F | H271 | 51.4° | 66.1° |
| C1E | N1D | C1F | H272 | 176.7° | 53.8° |
| C1E | N1D | C1F | H273 | 73.9° | 173.8° |
| N1D | C1E | C2E | C3E | 103.6° | 107.5° |
| N1D | C1E | C2E | H25 | 150.7° | 145.0° |
| N1D | C1E | C3E | H25 | 139.8° | 145.1° |
| N1D | C1E | C2E | H261 | 131.2° | 145.0° |
| N1D | C1E | C2E | H262 | 21.7° | 0.1° |
| N1D | C1E | C3E | H3E1 | 10.8° | 0.0° |
| N1D | C1E | C3E | H3E2 | 120.3° | 145.1° |
| H271 | C1F | H272 | H273 | 116.9° | 120.0° |
| C2E | C1E | C3E | H25 | 105.7° | 107.4° |
| C1E | C2E | C3E | H261 | 125.2° | 107.5° |
| C1E | C2E | C3E | H262 | 125.2° | 107.5° |
| C1E | C2E | H261 | H262 | 135.0° | 145.7° |
| C2E | C1E | C3E | H3E1 | 125.3° | 107.5° |
| C2E | C1E | C3E | H3E2 | 125.3° | 107.4° |
| C1E | C3E | H3E1 | H3E2 | 134.9° | 145.7° |
| H25 | C1E | C2E | H261 | 19.5° | 0.0° |
| H25 | C1E | C2E | H262 | 129.0° | 145.0° |
| H25 | C1E | C3E | H3E1 | 129.0° | 145.1° |
| H25 | C1E | C3E | H3E2 | 19.5° | 0.0° |
| C3E | C2E | H261 | H262 | 135.1° | 145.7° |
| C2E | C3E | H3E1 | H3E2 | 134.8° | 145.6° |
| H261 | C2E | C3E | H3E1 | 109.5° | 145.0° |
| H261 | C2E | C3E | H3E2 | 0.0° | 0.0° |
| H262 | C2E | C3E | H3E1 | 0.1° | 0.1° |
| H262 | C2E | C3E | H3E2 | 109.5° | 145.1° |
| H3 | C3B | C2B | H2 | 0.0° | 0.1° |
| C6A | C5A | C4A | H12 | 180.0° | 180.0° |
| C6A | C5A | C4A | BR23 | 179.6° | 179.9° |
| C6A | C5A | C4A | C3A | 0.1° | 0.0° |
| H13 | C6A | C5A | C4A | 179.9° | 180.0° |
| H13 | C6A | C5A | H12 | 0.1° | 0.0° |
| C5A | C4A | BR23 | C3A | 179.7° | 179.9° |
| C5A | C4A | C3A | C2A | 0.1° | 0.3° |
| C5A | C4A | C3A | H10 | 179.9° | 180.0° |
| H12 | C5A | C4A | BR23 | 0.4° | 0.0° |
| H12 | C5A | C4A | C3A | 179.9° | 180.0° |
| BR23 | C4A | C3A | C2A | 179.6° | 179.8° |
| BR23 | C4A | C3A | H10 | 0.4° | 0.0° |
| C4A | C3A | C2A | H10 | 180.0° | 179.8° |
| C4A | C3A | C2A | H9 | 180.0° | 180.0° |
| H10 | C3A | C2A | H9 | 0.0° | 0.2° |
