R01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1G | C1 | sing | 1.48Å | 1.53Å | |
| C1G | C2G | doub | 1.40Å | 1.43Å | Aromatic |
| C1G | C6G | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | O2 | doub | 1.22Å | 1.22Å | |
| C1 | C4A | sing | 1.48Å | 1.52Å | |
| C4A | C3A | doub | 1.40Å | 1.43Å | Aromatic |
| C4A | C5A | sing | 1.40Å | 1.43Å | Aromatic |
| C3A | C2A | sing | 1.38Å | 1.42Å | Aromatic |
| C3A | H6 | sing | 1.08Å | 1.10Å | |
| C2A | C1A | doub | 1.40Å | 1.42Å | Aromatic |
| C2A | H5 | sing | 1.08Å | 1.10Å | |
| C1A | C6A | sing | 1.40Å | 1.43Å | Aromatic |
| C1A | C1B | sing | 1.48Å | 1.49Å | Aromatic |
| C2B | C3B | doub | 1.38Å | 1.42Å | Aromatic |
| C2B | C1B | sing | 1.39Å | 1.42Å | Aromatic |
| C2B | H15 | sing | 1.08Å | 1.10Å | |
| C3B | C4B | sing | 1.38Å | 1.43Å | Aromatic |
| C3B | H16 | sing | 1.08Å | 1.10Å | |
| C4B | C1C | sing | 1.51Å | 1.57Å | |
| C4B | C5B | doub | 1.38Å | 1.43Å | Aromatic |
| C1C | N1D | sing | 1.47Å | 1.51Å | |
| C1C | H201 | sing | 1.09Å | 1.11Å | |
| C1C | H202 | sing | 1.09Å | 1.12Å | |
| C5B | C6B | sing | 1.38Å | 1.43Å | Aromatic |
| C5B | H18 | sing | 1.08Å | 1.10Å | |
| C6B | C1B | doub | 1.39Å | 1.43Å | Aromatic |
| C6B | H19 | sing | 1.08Å | 1.10Å | |
| N1D | C1F | sing | 1.47Å | 1.50Å | |
| N1D | C1E | sing | 1.47Å | 1.50Å | |
| C1F | H271 | sing | 1.09Å | 1.12Å | |
| C1F | H272 | sing | 1.09Å | 1.12Å | |
| C1F | H273 | sing | 1.09Å | 1.12Å | |
| C1E | C2E | sing | 1.51Å | 1.52Å | |
| C1E | H251 | sing | 1.09Å | 1.11Å | |
| C1E | H252 | sing | 1.09Å | 1.12Å | |
| C2E | C3E | doub | 1.31Å | 1.34Å | |
| C2E | H26 | sing | 1.08Å | 1.10Å | |
| C3E | H291 | sing | 1.08Å | 1.10Å | |
| C3E | H292 | sing | 1.08Å | 1.10Å | |
| C6A | C5A | doub | 1.38Å | 1.42Å | Aromatic |
| C6A | H3 | sing | 1.08Å | 1.10Å | |
| C5A | H2 | sing | 1.08Å | 1.10Å | |
| C2G | C3G | sing | 1.38Å | 1.43Å | Aromatic |
| C2G | H13 | sing | 1.08Å | 1.10Å | |
| C3G | C4G | doub | 1.38Å | 1.43Å | Aromatic |
| C3G | H12 | sing | 1.08Å | 1.10Å | |
| C4G | BR27 | sing | 1.89Å | 1.85Å | |
| C4G | C5G | sing | 1.39Å | 1.42Å | Aromatic |
| C5G | C6G | doub | 1.38Å | 1.42Å | Aromatic |
| C5G | H10 | sing | 1.08Å | 1.10Å | |
| C6G | H9 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C1G | C2G | 120.0° | 120.1° |
| C1 | C1G | C6G | 120.8° | 120.1° |
| C1G | C1 | O2 | 118.7° | 120.0° |
| C1G | C1 | C4A | 122.9° | 120.0° |
| C2G | C1G | C6G | 119.1° | 119.8° |
| C1G | C2G | C3G | 120.3° | 119.8° |
| C1G | C2G | H13 | 119.8° | 120.1° |
| C1G | C6G | C5G | 120.6° | 119.8° |
| C1G | C6G | H9 | 119.7° | 120.1° |
| O2 | C1 | C4A | 118.4° | 120.0° |
| C1 | C4A | C3A | 120.1° | 120.0° |
| C1 | C4A | C5A | 121.0° | 120.1° |
| C3A | C4A | C5A | 118.9° | 119.9° |
| C4A | C3A | C2A | 120.6° | 120.0° |
| C4A | C3A | H6 | 119.7° | 120.0° |
| C4A | C5A | C6A | 120.7° | 120.0° |
| C4A | C5A | H2 | 119.6° | 120.0° |
| C2A | C3A | H6 | 119.7° | 120.0° |
| C3A | C2A | C1A | 120.4° | 120.0° |
| C3A | C2A | H5 | 119.8° | 120.0° |
| C1A | C2A | H5 | 119.8° | 120.0° |
| C2A | C1A | C6A | 119.3° | 120.1° |
| C2A | C1A | C1B | 119.6° | 120.0° |
| C6A | C1A | C1B | 121.1° | 119.9° |
| C1A | C6A | C5A | 120.1° | 120.0° |
| C1A | C6A | H3 | 120.0° | 120.0° |
| C1A | C1B | C2B | 118.8° | 120.1° |
| C1A | C1B | C6B | 121.9° | 120.1° |
| C3B | C2B | C1B | 120.7° | 119.8° |
| C3B | C2B | H15 | 119.7° | 120.0° |
| C2B | C3B | C4B | 121.0° | 120.1° |
| C2B | C3B | H16 | 119.5° | 119.9° |
| C1B | C2B | H15 | 119.6° | 120.1° |
| C2B | C1B | C6B | 119.3° | 119.8° |
| C4B | C3B | H16 | 119.5° | 120.0° |
| C3B | C4B | C1C | 121.1° | 119.8° |
| C3B | C4B | C5B | 118.2° | 120.2° |
| C1C | C4B | C5B | 120.7° | 119.9° |
| C4B | C1C | N1D | 118.1° | 109.5° |
| C4B | C1C | H201 | 109.1° | 109.5° |
| C4B | C1C | H202 | 109.1° | 109.5° |
| C4B | C5B | C6B | 120.7° | 120.2° |
| C4B | C5B | H18 | 119.6° | 119.9° |
| N1D | C1C | H201 | 109.1° | 109.5° |
| N1D | C1C | H202 | 109.1° | 109.5° |
| C1C | N1D | C1F | 113.9° | 106.7° |
| C1C | N1D | C1E | 111.0° | 106.7° |
| H201 | C1C | H202 | 101.0° | 109.4° |
| C6B | C5B | H18 | 119.6° | 119.9° |
| C5B | C6B | C1B | 120.1° | 119.9° |
| C5B | C6B | H19 | 120.0° | 120.1° |
| C1B | C6B | H19 | 120.0° | 120.1° |
| C1F | N1D | C1E | 110.5° | 106.7° |
| N1D | C1F | H271 | 113.9° | 109.5° |
| N1D | C1F | H272 | 110.6° | 109.5° |
| N1D | C1F | H273 | 110.6° | 109.5° |
| N1D | C1E | C2E | 112.1° | 109.4° |
| N1D | C1E | H251 | 111.2° | 109.4° |
| N1D | C1E | H252 | 111.2° | 109.5° |
| H271 | C1F | H272 | 110.6° | 109.5° |
| H271 | C1F | H273 | 110.6° | 109.5° |
| H272 | C1F | H273 | 99.7° | 109.4° |
| C2E | C1E | H251 | 111.3° | 109.5° |
| C2E | C1E | H252 | 111.2° | 109.5° |
| C1E | C2E | C3E | 123.1° | 120.0° |
| C1E | C2E | H26 | 118.5° | 120.0° |
| H251 | C1E | H252 | 99.1° | 109.5° |
| C3E | C2E | H26 | 118.4° | 120.0° |
| C2E | C3E | H291 | 123.1° | 120.0° |
| C2E | C3E | H292 | 118.5° | 120.0° |
| H291 | C3E | H292 | 118.4° | 120.1° |
| C5A | C6A | H3 | 120.0° | 120.0° |
| C6A | C5A | H2 | 119.7° | 120.0° |
| C3G | C2G | H13 | 119.9° | 120.1° |
| C2G | C3G | C4G | 119.8° | 120.1° |
| C2G | C3G | H12 | 120.1° | 119.9° |
| C4G | C3G | H12 | 120.0° | 120.0° |
| C3G | C4G | BR27 | 120.5° | 119.8° |
| C3G | C4G | C5G | 119.9° | 120.3° |
| BR27 | C4G | C5G | 119.6° | 119.8° |
| C4G | C5G | C6G | 120.2° | 120.1° |
| C4G | C5G | H10 | 119.9° | 119.9° |
| C6G | C5G | H10 | 119.9° | 119.9° |
| C5G | C6G | H9 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C1G | C2G | C6G | 180.0° | 179.7° |
| C1G | C1 | O2 | C4A | 180.0° | 179.9° |
| C1G | C1 | C4A | C3A | 133.7° | 146.0° |
| C1G | C1 | C4A | C5A | 46.3° | 33.9° |
| C1 | C1G | C2G | C3G | 179.9° | 180.0° |
| C1 | C1G | C2G | H13 | 0.1° | 0.0° |
| C1 | C1G | C6G | C5G | 179.9° | 179.8° |
| C1 | C1G | C6G | H9 | 0.1° | 0.3° |
| C2G | C1G | C1 | O2 | 44.7° | 7.6° |
| C2G | C1G | C1 | C4A | 135.3° | 172.4° |
| C1G | C2G | C3G | H13 | 180.0° | 180.0° |
| C1G | C2G | C3G | C4G | 0.0° | 0.0° |
| C1G | C2G | C3G | H12 | 180.0° | 179.9° |
| C2G | C1G | C6G | C5G | 0.2° | 0.5° |
| C2G | C1G | C6G | H9 | 179.8° | 180.0° |
| C6G | C1G | C1 | O2 | 135.3° | 172.2° |
| C6G | C1G | C1 | C4A | 44.7° | 7.9° |
| C6G | C1G | C2G | C3G | 0.1° | 0.3° |
| C6G | C1G | C2G | H13 | 179.9° | 179.7° |
| C1G | C6G | C5G | C4G | 0.1° | 0.5° |
| C1G | C6G | C5G | H9 | 180.0° | 179.5° |
| C1G | C6G | C5G | H10 | 179.9° | 179.7° |
| O2 | C1 | C4A | C3A | 46.3° | 34.1° |
| O2 | C1 | C4A | C5A | 133.7° | 146.0° |
| C1 | C4A | C3A | C5A | 180.0° | 179.9° |
| C1 | C4A | C3A | C2A | 179.8° | 180.0° |
| C1 | C4A | C3A | H6 | 0.2° | 0.1° |
| C1 | C4A | C5A | C6A | 179.8° | 179.7° |
| C1 | C4A | C5A | H2 | 0.2° | 0.0° |
| C4A | C3A | C2A | H6 | 180.0° | 179.9° |
| C4A | C3A | C2A | C1A | 0.1° | 0.0° |
| C4A | C3A | C2A | H5 | 179.9° | 180.0° |
| C3A | C4A | C5A | C6A | 0.2° | 0.2° |
| C3A | C4A | C5A | H2 | 179.8° | 180.0° |
| C5A | C4A | C3A | C2A | 0.2° | 0.1° |
| C5A | C4A | C3A | H6 | 179.8° | 180.0° |
| C4A | C5A | C6A | C1A | 0.1° | 0.5° |
| C4A | C5A | C6A | H2 | 180.0° | 179.8° |
| C4A | C5A | C6A | H3 | 179.9° | 179.9° |
| C3A | C2A | C1A | H5 | 180.0° | 180.0° |
| C3A | C2A | C1A | C6A | 0.0° | 0.3° |
| C3A | C2A | C1A | C1B | 179.3° | 180.0° |
| H6 | C3A | C2A | C1A | 179.9° | 179.9° |
| H6 | C3A | C2A | H5 | 0.1° | 0.1° |
| C2A | C1A | C6A | C1B | 179.3° | 179.7° |
| C2A | C1A | C1B | C2B | 106.1° | 140.2° |
| C2A | C1A | C1B | C6B | 73.2° | 39.7° |
| C2A | C1A | C6A | C5A | 0.0° | 0.6° |
| C2A | C1A | C6A | H3 | 180.0° | 180.0° |
| H5 | C2A | C1A | C6A | 180.0° | 179.7° |
| H5 | C2A | C1A | C1B | 0.7° | 0.0° |
| C6A | C1A | C1B | C2B | 73.1° | 40.1° |
| C6A | C1A | C1B | C6B | 107.5° | 140.0° |
| C1A | C6A | C5A | H3 | 180.0° | 179.4° |
| C1A | C6A | C5A | H2 | 179.9° | 179.7° |
| C1A | C1B | C2B | C3B | 179.3° | 180.0° |
| C1A | C1B | C2B | C6B | 179.4° | 179.9° |
| C1A | C1B | C2B | H15 | 0.7° | 0.1° |
| C1A | C1B | C6B | C5B | 179.3° | 179.7° |
| C1A | C1B | C6B | H19 | 0.7° | 0.1° |
| C1B | C1A | C6A | C5A | 179.3° | 179.7° |
| C1B | C1A | C6A | H3 | 0.7° | 0.3° |
| C3B | C2B | C1B | H15 | 180.0° | 179.9° |
| C2B | C3B | C4B | H16 | 180.0° | 180.0° |
| C2B | C3B | C4B | C1C | 179.1° | 180.0° |
| C2B | C3B | C4B | C5B | 0.0° | 0.2° |
| C3B | C2B | C1B | C6B | 0.0° | 0.1° |
| C1B | C2B | C3B | C4B | 0.1° | 0.0° |
| C1B | C2B | C3B | H16 | 179.9° | 180.0° |
| C2B | C1B | C6B | C5B | 0.0° | 0.2° |
| C2B | C1B | C6B | H19 | 180.0° | 180.0° |
| H15 | C2B | C3B | C4B | 179.9° | 180.0° |
| H15 | C2B | C3B | H16 | 0.1° | 0.0° |
| H15 | C2B | C1B | C6B | 179.9° | 180.0° |
| C3B | C4B | C1C | C5B | 179.1° | 179.7° |
| C3B | C4B | C1C | N1D | 85.0° | 90.0° |
| C3B | C4B | C1C | H201 | 40.3° | 30.0° |
| C3B | C4B | C1C | H202 | 149.8° | 150.0° |
| C3B | C4B | C5B | C6B | 0.0° | 0.5° |
| C3B | C4B | C5B | H18 | 179.9° | 180.0° |
| H16 | C3B | C4B | C1C | 0.8° | 0.0° |
| H16 | C3B | C4B | C5B | 179.9° | 179.8° |
| C4B | C1C | N1D | H201 | 125.2° | 120.0° |
| C4B | C1C | N1D | H202 | 125.3° | 120.0° |
| C4B | C1C | H201 | H202 | 114.8° | 119.9° |
| C1C | C4B | C5B | C6B | 179.1° | 179.7° |
| C1C | C4B | C5B | H18 | 0.8° | 0.3° |
| C4B | C1C | N1D | C1F | 63.1° | 66.2° |
| C4B | C1C | N1D | C1E | 62.3° | 180.0° |
| C5B | C4B | C1C | N1D | 95.9° | 90.3° |
| C5B | C4B | C1C | H201 | 138.8° | 149.7° |
| C5B | C4B | C1C | H202 | 29.3° | 29.8° |
| C4B | C5B | C6B | H18 | 180.0° | 179.5° |
| C4B | C5B | C6B | C1B | 0.0° | 0.5° |
| C4B | C5B | C6B | H19 | 180.0° | 179.7° |
| N1D | C1C | H201 | H202 | 114.8° | 120.0° |
| C1C | N1D | C1F | C1E | 125.7° | 113.8° |
| C1C | N1D | C1F | H271 | 180.0° | 66.2° |
| C1C | N1D | C1F | H272 | 54.7° | 53.8° |
| C1C | N1D | C1F | H273 | 54.7° | 173.7° |
| C1C | N1D | C1E | C2E | 104.0° | 180.0° |
| C1C | N1D | C1E | H251 | 21.3° | 60.0° |
| C1C | N1D | C1E | H252 | 130.8° | 60.0° |
| H201 | C1C | N1D | C1F | 62.2° | 173.8° |
| H201 | C1C | N1D | C1E | 172.4° | 60.0° |
| H202 | C1C | N1D | C1F | 171.7° | 53.8° |
| H202 | C1C | N1D | C1E | 62.9° | 60.0° |
| C5B | C6B | C1B | H19 | 180.0° | 179.8° |
| H18 | C5B | C6B | C1B | 180.0° | 180.0° |
| H18 | C5B | C6B | H19 | 0.0° | 0.2° |
| N1D | C1F | H271 | H272 | 125.3° | 120.0° |
| N1D | C1F | H271 | H273 | 125.3° | 120.0° |
| N1D | C1F | H272 | H273 | 116.5° | 119.9° |
| C1F | N1D | C1E | C2E | 128.8° | 66.2° |
| C1F | N1D | C1E | H251 | 106.0° | 53.8° |
| C1F | N1D | C1E | H252 | 3.5° | 173.8° |
| C1E | N1D | C1F | H271 | 54.3° | 180.0° |
| C1E | N1D | C1F | H272 | 70.9° | 59.9° |
| C1E | N1D | C1F | H273 | 179.6° | 60.0° |
| N1D | C1E | C2E | H251 | 125.3° | 120.0° |
| N1D | C1E | C2E | H252 | 125.3° | 120.0° |
| N1D | C1E | H251 | H252 | 117.1° | 120.0° |
| N1D | C1E | C2E | C3E | 179.1° | 120.0° |
| N1D | C1E | C2E | H26 | 0.9° | 60.0° |
| H271 | C1F | H272 | H273 | 116.5° | 120.0° |
| C2E | C1E | H251 | H252 | 117.1° | 120.0° |
| C1E | C2E | C3E | H26 | 180.0° | 179.9° |
| C1E | C2E | C3E | H291 | 180.0° | 180.0° |
| C1E | C2E | C3E | H292 | 0.0° | 0.1° |
| H251 | C1E | C2E | C3E | 53.8° | 0.1° |
| H251 | C1E | C2E | H26 | 126.2° | 180.0° |
| H252 | C1E | C2E | C3E | 55.7° | 119.9° |
| H252 | C1E | C2E | H26 | 124.4° | 60.0° |
| C2E | C3E | H291 | H292 | 180.0° | 180.0° |
| H26 | C2E | C3E | H291 | 0.0° | 0.0° |
| H26 | C2E | C3E | H292 | 180.0° | 180.0° |
| H3 | C6A | C5A | H2 | 0.1° | 0.3° |
| C2G | C3G | C4G | H12 | 180.0° | 179.9° |
| C2G | C3G | C4G | BR27 | 179.8° | 179.9° |
| C2G | C3G | C4G | C5G | 0.1° | 0.0° |
| H13 | C2G | C3G | C4G | 180.0° | 180.0° |
| H13 | C2G | C3G | H12 | 0.0° | 0.1° |
| C3G | C4G | BR27 | C5G | 179.9° | 179.9° |
| C3G | C4G | C5G | C6G | 0.0° | 0.2° |
| C3G | C4G | C5G | H10 | 180.0° | 180.0° |
| H12 | C3G | C4G | BR27 | 0.2° | 0.0° |
| H12 | C3G | C4G | C5G | 179.9° | 179.9° |
| BR27 | C4G | C5G | C6G | 179.9° | 179.7° |
| BR27 | C4G | C5G | H10 | 0.1° | 0.1° |
| C4G | C5G | C6G | H10 | 180.0° | 179.8° |
| C4G | C5G | C6G | H9 | 179.9° | 180.0° |
| H10 | C5G | C6G | H9 | 0.1° | 0.2° |
