R02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1G | C1 | sing | 1.48Å | 1.53Å | |
| C1G | C6G | doub | 1.40Å | 1.43Å | Aromatic |
| C1G | C2G | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | O2 | doub | 1.22Å | 1.23Å | |
| C1 | C1A | sing | 1.48Å | 1.54Å | |
| C1A | C2A | doub | 1.40Å | 1.42Å | Aromatic |
| C1A | C6A | sing | 1.40Å | 1.43Å | Aromatic |
| C2A | C3A | sing | 1.38Å | 1.41Å | Aromatic |
| C2A | H6 | sing | 1.08Å | 1.10Å | |
| C3A | C4A | doub | 1.39Å | 1.42Å | Aromatic |
| C3A | H5 | sing | 1.08Å | 1.10Å | |
| C4A | O1B | sing | 1.36Å | 1.42Å | |
| C4A | C5A | sing | 1.39Å | 1.43Å | Aromatic |
| O1B | C2B | sing | 1.43Å | 1.46Å | |
| C2B | C3B | sing | 1.53Å | 1.56Å | |
| C2B | H151 | sing | 1.09Å | 1.12Å | |
| C2B | H152 | sing | 1.09Å | 1.11Å | |
| C3B | C5B | sing | 1.53Å | 1.55Å | |
| C3B | C4B | sing | 1.53Å | 1.55Å | |
| C3B | H16 | sing | 1.09Å | 1.12Å | |
| C5B | C4B | sing | 1.53Å | 1.54Å | |
| C5B | H171 | sing | 1.09Å | 1.12Å | |
| C5B | H172 | sing | 1.09Å | 1.12Å | |
| C2F | C1F | sing | 1.53Å | 1.54Å | |
| C2F | C3F | sing | 1.53Å | 1.54Å | |
| C2F | H191 | sing | 1.09Å | 1.12Å | |
| C2F | H192 | sing | 1.09Å | 1.11Å | |
| C1F | N1D | sing | 1.47Å | 1.50Å | |
| C1F | C3F | sing | 1.53Å | 1.55Å | |
| C1F | H20 | sing | 1.09Å | 1.11Å | |
| N1D | C1C | sing | 1.47Å | 1.51Å | |
| N1D | C1E | sing | 1.47Å | 1.48Å | |
| C1C | C4B | sing | 1.53Å | 1.56Å | |
| C1C | H271 | sing | 1.09Å | 1.11Å | |
| C1C | H272 | sing | 1.09Å | 1.12Å | |
| C1E | C2E | sing | 1.51Å | 1.52Å | |
| C1E | H251 | sing | 1.09Å | 1.12Å | |
| C1E | H252 | sing | 1.09Å | 1.11Å | |
| 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 | |
| C5A | C6A | doub | 1.38Å | 1.43Å | Aromatic |
| C5A | H3 | sing | 1.08Å | 1.10Å | |
| C6A | H2 | sing | 1.08Å | 1.10Å | |
| C6G | C5G | sing | 1.38Å | 1.41Å | Aromatic |
| C6G | H13 | sing | 1.08Å | 1.10Å | |
| C5G | C4G | doub | 1.38Å | 1.42Å | Aromatic |
| C5G | H12 | sing | 1.08Å | 1.10Å | |
| C4G | BR25 | sing | 1.89Å | 1.86Å | |
| C4G | C3G | sing | 1.39Å | 1.43Å | Aromatic |
| C3G | C2G | doub | 1.38Å | 1.42Å | Aromatic |
| C3G | H10 | sing | 1.08Å | 1.10Å | |
| C4B | H4B | sing | 1.09Å | 1.12Å | |
| C3F | H3F1 | sing | 1.09Å | 1.11Å | |
| C3F | H3F2 | sing | 1.09Å | 1.12Å | |
| C2G | H9 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C1G | C6G | 121.1° | 120.1° |
| C1 | C1G | C2G | 119.8° | 120.2° |
| C1G | C1 | O2 | 117.8° | 120.0° |
| C1G | C1 | C1A | 124.1° | 120.0° |
| C6G | C1G | C2G | 119.1° | 119.7° |
| C1G | C6G | C5G | 120.7° | 119.9° |
| C1G | C6G | H13 | 119.6° | 120.1° |
| C1G | C2G | C3G | 120.2° | 119.8° |
| C1G | C2G | H9 | 119.9° | 120.1° |
| O2 | C1 | C1A | 118.1° | 120.0° |
| C1 | C1A | C2A | 121.3° | 120.1° |
| C1 | C1A | C6A | 120.1° | 120.1° |
| C2A | C1A | C6A | 118.6° | 119.8° |
| C1A | C2A | C3A | 121.3° | 119.9° |
| C1A | C2A | H6 | 119.3° | 120.0° |
| C1A | C6A | C5A | 120.3° | 119.9° |
| C1A | C6A | H2 | 119.9° | 120.0° |
| C3A | C2A | H6 | 119.4° | 120.1° |
| C2A | C3A | C4A | 120.6° | 120.0° |
| C2A | C3A | H5 | 119.7° | 119.9° |
| C4A | C3A | H5 | 119.7° | 120.1° |
| C3A | C4A | O1B | 120.7° | 119.8° |
| C3A | C4A | C5A | 118.8° | 120.2° |
| O1B | C4A | C5A | 120.4° | 119.9° |
| C4A | O1B | C2B | 117.5° | 106.8° |
| C4A | C5A | C6A | 120.5° | 120.1° |
| C4A | C5A | H3 | 119.8° | 119.9° |
| O1B | C2B | C3B | 107.3° | 109.5° |
| O1B | C2B | H151 | 113.0° | 109.4° |
| O1B | C2B | H152 | 113.0° | 109.5° |
| C3B | C2B | H151 | 113.1° | 109.5° |
| C3B | C2B | H152 | 113.0° | 109.5° |
| C2B | C3B | C5B | 113.6° | 117.5° |
| C2B | C3B | C4B | 118.9° | 117.5° |
| C2B | C3B | H16 | 117.3° | 115.6° |
| H151 | C2B | H152 | 97.4° | 109.5° |
| C5B | C3B | C4B | 59.4° | 60.0° |
| C5B | C3B | H16 | 117.3° | 117.5° |
| C3B | C5B | C4B | 60.5° | 60.0° |
| C3B | C5B | H171 | 134.7° | 117.5° |
| C3B | C5B | H172 | 134.7° | 117.5° |
| C4B | C3B | H16 | 117.3° | 117.5° |
| C3B | C4B | C5B | 60.2° | 60.0° |
| C3B | C4B | C1C | 115.3° | 117.5° |
| C3B | C4B | H4B | 117.7° | 117.5° |
| C4B | C5B | H171 | 134.7° | 117.5° |
| C4B | C5B | H172 | 134.7° | 117.5° |
| C5B | C4B | C1C | 115.6° | 117.5° |
| C5B | C4B | H4B | 117.7° | 117.4° |
| H171 | C5B | H172 | 71.0° | 115.6° |
| C1F | C2F | C3F | 60.7° | 60.0° |
| C1F | C2F | H191 | 134.6° | 117.5° |
| C1F | C2F | H192 | 134.6° | 117.5° |
| C2F | C1F | N1D | 117.1° | 117.5° |
| C2F | C1F | C3F | 59.6° | 60.0° |
| C2F | C1F | H20 | 116.0° | 117.5° |
| C3F | C2F | H191 | 134.6° | 117.5° |
| C3F | C2F | H192 | 134.6° | 117.4° |
| C2F | C3F | C1F | 59.7° | 60.0° |
| C2F | C3F | H3F1 | 135.2° | 117.5° |
| C2F | C3F | H3F2 | 135.2° | 117.5° |
| H191 | C2F | H192 | 71.1° | 115.6° |
| N1D | C1F | C3F | 120.3° | 117.5° |
| N1D | C1F | H20 | 116.0° | 115.5° |
| C1F | N1D | C1C | 112.4° | 106.7° |
| C1F | N1D | C1E | 108.8° | 106.7° |
| C3F | C1F | H20 | 116.0° | 117.5° |
| C1F | C3F | H3F1 | 135.2° | 117.5° |
| C1F | C3F | H3F2 | 135.2° | 117.5° |
| C1C | N1D | C1E | 112.3° | 106.7° |
| N1D | C1C | C4B | 117.2° | 109.5° |
| N1D | C1C | H271 | 109.4° | 109.4° |
| N1D | C1C | H272 | 109.4° | 109.4° |
| N1D | C1E | C2E | 114.8° | 109.5° |
| N1D | C1E | H251 | 110.3° | 109.5° |
| N1D | C1E | H252 | 110.3° | 109.5° |
| C4B | C1C | H271 | 109.4° | 109.4° |
| C4B | C1C | H272 | 109.4° | 109.5° |
| C1C | C4B | H4B | 117.7° | 115.6° |
| H271 | C1C | H272 | 100.7° | 109.5° |
| C2E | C1E | H251 | 110.3° | 109.5° |
| C2E | C1E | H252 | 110.3° | 109.5° |
| C1E | C2E | C3E | 121.8° | 120.0° |
| C1E | C2E | H26 | 119.1° | 120.0° |
| H251 | C1E | H252 | 100.0° | 109.4° |
| C3E | C2E | H26 | 119.1° | 120.0° |
| C2E | C3E | H291 | 121.8° | 120.0° |
| C2E | C3E | H292 | 119.1° | 120.0° |
| H291 | C3E | H292 | 119.1° | 120.0° |
| C6A | C5A | H3 | 119.8° | 120.0° |
| C5A | C6A | H2 | 119.9° | 120.1° |
| C5G | C6G | H13 | 119.6° | 120.0° |
| C6G | C5G | C4G | 120.2° | 120.1° |
| C6G | C5G | H12 | 119.9° | 120.0° |
| C4G | C5G | H12 | 119.9° | 119.9° |
| C5G | C4G | BR25 | 119.2° | 119.9° |
| C5G | C4G | C3G | 119.8° | 120.3° |
| BR25 | C4G | C3G | 121.0° | 119.8° |
| C4G | C3G | C2G | 119.9° | 120.2° |
| C4G | C3G | H10 | 120.1° | 119.9° |
| C2G | C3G | H10 | 120.0° | 119.9° |
| C3G | C2G | H9 | 119.9° | 120.1° |
| H3F1 | C3F | H3F2 | 70.3° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C1G | C6G | C2G | 179.9° | 180.0° |
| C1G | C1 | O2 | C1A | 179.2° | 180.0° |
| C1G | C1 | C1A | C2A | 21.5° | 161.1° |
| C1G | C1 | C1A | C6A | 158.9° | 19.2° |
| C1 | C1G | C6G | C5G | 179.7° | 180.0° |
| C1 | C1G | C6G | H13 | 0.3° | 0.0° |
| C1 | C1G | C2G | C3G | 179.8° | 179.8° |
| C1 | C1G | C2G | H9 | 0.2° | 0.0° |
| C6G | C1G | C1 | O2 | 139.0° | 25.6° |
| C6G | C1G | C1 | C1A | 41.9° | 154.4° |
| C1G | C6G | C5G | H13 | 180.0° | 179.9° |
| C1G | C6G | C5G | C4G | 0.2° | 0.1° |
| C1G | C6G | C5G | H12 | 179.8° | 180.0° |
| C6G | C1G | C2G | C3G | 0.3° | 0.2° |
| C6G | C1G | C2G | H9 | 179.7° | 180.0° |
| C2G | C1G | C1 | O2 | 40.9° | 154.5° |
| C2G | C1G | C1 | C1A | 138.2° | 25.6° |
| C2G | C1G | C6G | C5G | 0.4° | 0.1° |
| C2G | C1G | C6G | H13 | 179.7° | 180.0° |
| C1G | C2G | C3G | C4G | 0.0° | 0.5° |
| C1G | C2G | C3G | H9 | 180.0° | 179.8° |
| C1G | C2G | C3G | H10 | 180.0° | 179.9° |
| O2 | C1 | C1A | C2A | 157.6° | 19.0° |
| O2 | C1 | C1A | C6A | 22.0° | 160.7° |
| C1 | C1A | C2A | C6A | 179.6° | 179.7° |
| C1 | C1A | C2A | C3A | 179.6° | 180.0° |
| C1 | C1A | C2A | H6 | 0.4° | 0.0° |
| C1 | C1A | C6A | C5A | 179.6° | 179.6° |
| C1 | C1A | C6A | H2 | 0.4° | 0.2° |
| C1A | C2A | C3A | H6 | 180.0° | 179.9° |
| C1A | C2A | C3A | C4A | 0.2° | 0.0° |
| C1A | C2A | C3A | H5 | 179.8° | 179.9° |
| C2A | C1A | C6A | C5A | 0.0° | 0.7° |
| C2A | C1A | C6A | H2 | 179.9° | 180.0° |
| C6A | C1A | C2A | C3A | 0.0° | 0.3° |
| C6A | C1A | C2A | H6 | 180.0° | 179.8° |
| C1A | C6A | C5A | C4A | 0.1° | 0.7° |
| C1A | C6A | C5A | H2 | 180.0° | 179.4° |
| C1A | C6A | C5A | H3 | 179.9° | 179.7° |
| C2A | C3A | C4A | H5 | 180.0° | 180.0° |
| C2A | C3A | C4A | O1B | 179.9° | 180.0° |
| C2A | C3A | C4A | C5A | 0.3° | 0.0° |
| H6 | C2A | C3A | C4A | 179.8° | 179.9° |
| H6 | C2A | C3A | H5 | 0.2° | 0.0° |
| C3A | C4A | O1B | C5A | 179.6° | 180.0° |
| C3A | C4A | O1B | C2B | 43.8° | 180.0° |
| C3A | C4A | C5A | C6A | 0.2° | 0.4° |
| C3A | C4A | C5A | H3 | 179.8° | 180.0° |
| H5 | C3A | C4A | O1B | 0.1° | 0.1° |
| H5 | C3A | C4A | C5A | 179.7° | 179.9° |
| C4A | O1B | C2B | C3B | 169.4° | 180.0° |
| C4A | O1B | C2B | H151 | 44.1° | 60.0° |
| C4A | O1B | C2B | H152 | 65.3° | 59.9° |
| O1B | C4A | C5A | C6A | 179.9° | 179.7° |
| O1B | C4A | C5A | H3 | 0.1° | 0.0° |
| C5A | C4A | O1B | C2B | 136.6° | 0.0° |
| C4A | C5A | C6A | H3 | 180.0° | 179.6° |
| C4A | C5A | C6A | H2 | 179.9° | 180.0° |
| O1B | C2B | C3B | H151 | 125.3° | 119.9° |
| O1B | C2B | C3B | H152 | 125.3° | 120.1° |
| O1B | C2B | H151 | H152 | 118.9° | 120.0° |
| O1B | C2B | C3B | C5B | 55.1° | 111.2° |
| O1B | C2B | C3B | C4B | 121.9° | 179.9° |
| O1B | C2B | C3B | H16 | 86.9° | 34.4° |
| C3B | C2B | H151 | H152 | 119.0° | 120.1° |
| C2B | C3B | C5B | C4B | 110.8° | 107.5° |
| C2B | C3B | C5B | H16 | 142.1° | 145.0° |
| C2B | C3B | C4B | H16 | 151.1° | 145.0° |
| C2B | C3B | C5B | H171 | 14.4° | 145.0° |
| C2B | C3B | C5B | H172 | 124.0° | 0.0° |
| C2B | C3B | C4B | C1C | 152.0° | 145.0° |
| C2B | C3B | C4B | H4B | 5.9° | 0.1° |
| H151 | C2B | C3B | C5B | 179.6° | 8.7° |
| H151 | C2B | C3B | C4B | 112.8° | 60.0° |
| H151 | C2B | C3B | H16 | 38.3° | 154.3° |
| H152 | C2B | C3B | C5B | 70.1° | 128.7° |
| H152 | C2B | C3B | C4B | 3.3° | 60.1° |
| H152 | C2B | C3B | H16 | 147.8° | 85.6° |
| C5B | C3B | C4B | H16 | 107.1° | 107.5° |
| C3B | C5B | C4B | H171 | 125.3° | 107.4° |
| C3B | C5B | C4B | H172 | 125.2° | 107.5° |
| C3B | C5B | H171 | H172 | 134.9° | 145.7° |
| C3B | C5B | C4B | C1C | 105.8° | 107.5° |
| C5B | C3B | C4B | H4B | 107.7° | 107.4° |
| C3B | C4B | C1C | N1D | 163.9° | 180.0° |
| C3B | C4B | C1C | H4B | 146.1° | 145.8° |
| C3B | C4B | C1C | H271 | 70.8° | 60.0° |
| C3B | C4B | C1C | H272 | 38.7° | 60.0° |
| H16 | C3B | C5B | H171 | 127.6° | 0.0° |
| H16 | C3B | C5B | H172 | 18.1° | 145.0° |
| H16 | C3B | C4B | C1C | 0.9° | 0.0° |
| H16 | C3B | C4B | H4B | 145.2° | 145.1° |
| C4B | C5B | H171 | H172 | 134.9° | 145.8° |
| C5B | C4B | C1C | N1D | 128.7° | 111.4° |
| C5B | C4B | C1C | H4B | 146.5° | 145.6° |
| C5B | C4B | C1C | H271 | 3.4° | 128.6° |
| C5B | C4B | C1C | H272 | 106.1° | 8.6° |
| H171 | C5B | C4B | C1C | 129.0° | 0.1° |
| H171 | C5B | C4B | H4B | 17.5° | 145.1° |
| H172 | C5B | C4B | C1C | 19.5° | 145.0° |
| H172 | C5B | C4B | H4B | 127.0° | 0.0° |
| C1F | C2F | C3F | H191 | 125.3° | 107.6° |
| C1F | C2F | C3F | H192 | 125.3° | 107.5° |
| C1F | C2F | H191 | H192 | 134.8° | 145.8° |
| C2F | C1F | N1D | C3F | 69.0° | 68.7° |
| C2F | C1F | N1D | H20 | 142.8° | 145.6° |
| C2F | C1F | C3F | H20 | 106.2° | 107.4° |
| C2F | C1F | N1D | C1C | 135.5° | 172.8° |
| C2F | C1F | N1D | C1E | 99.4° | 73.4° |
| C1F | C2F | C3F | H3F1 | 125.3° | 107.4° |
| C1F | C2F | C3F | H3F2 | 125.3° | 107.5° |
| C3F | C2F | H191 | H192 | 134.8° | 145.6° |
| C2F | C3F | H3F1 | H3F2 | 135.1° | 145.8° |
| H191 | C2F | C1F | N1D | 123.8° | 145.0° |
| H191 | C2F | C1F | H20 | 19.1° | 0.1° |
| H191 | C2F | C3F | H3F1 | 0.0° | 145.0° |
| H191 | C2F | C3F | H3F2 | 109.5° | 0.1° |
| H192 | C2F | C1F | N1D | 14.3° | 0.1° |
| H192 | C2F | C1F | H20 | 128.5° | 145.0° |
| H192 | C2F | C3F | H3F1 | 109.5° | 0.1° |
| H192 | C2F | C3F | H3F2 | 0.0° | 145.0° |
| N1D | C1F | C3F | H20 | 148.2° | 145.1° |
| C1F | N1D | C1C | C1E | 123.1° | 113.8° |
| C1F | N1D | C1C | C4B | 4.1° | 66.3° |
| C1F | N1D | C1C | H271 | 129.4° | 173.8° |
| C1F | N1D | C1C | H272 | 121.1° | 53.8° |
| C1F | N1D | C1E | C2E | 160.1° | 177.6° |
| C1F | N1D | C1E | H251 | 74.6° | 62.4° |
| C1F | N1D | C1E | H252 | 34.9° | 57.6° |
| N1D | C1F | C3F | H3F1 | 129.1° | 0.0° |
| N1D | C1F | C3F | H3F2 | 19.7° | 145.0° |
| C3F | C1F | N1D | C1C | 155.5° | 118.6° |
| C3F | C1F | N1D | C1E | 30.5° | 4.8° |
| C1F | C3F | H3F1 | H3F2 | 135.1° | 145.6° |
| H20 | C1F | N1D | C1C | 7.4° | 27.2° |
| H20 | C1F | N1D | C1E | 117.7° | 141.0° |
| H20 | C1F | C3F | H3F1 | 19.1° | 145.0° |
| H20 | C1F | C3F | H3F2 | 128.5° | 0.1° |
| N1D | C1C | C4B | H271 | 125.3° | 120.0° |
| N1D | C1C | C4B | H272 | 125.2° | 120.0° |
| N1D | C1C | H271 | H272 | 115.2° | 119.9° |
| C1C | N1D | C1E | C2E | 74.8° | 68.6° |
| C1C | N1D | C1E | H251 | 50.4° | 51.4° |
| C1C | N1D | C1E | H252 | 159.9° | 171.3° |
| N1D | C1C | C4B | H4B | 17.8° | 34.2° |
| C1E | N1D | C1C | C4B | 127.2° | 180.0° |
| C1E | N1D | C1C | H271 | 107.5° | 60.0° |
| C1E | N1D | C1C | H272 | 2.0° | 60.0° |
| N1D | C1E | C2E | H251 | 125.3° | 120.0° |
| N1D | C1E | C2E | H252 | 125.3° | 120.0° |
| N1D | C1E | H251 | H252 | 116.1° | 120.0° |
| N1D | C1E | C2E | C3E | 144.5° | 125.3° |
| N1D | C1E | C2E | H26 | 35.5° | 54.7° |
| C4B | C1C | H271 | H272 | 115.2° | 120.1° |
| H271 | C1C | C4B | H4B | 143.1° | 85.7° |
| H272 | C1C | C4B | H4B | 107.4° | 154.2° |
| C2E | C1E | H251 | H252 | 116.1° | 120.0° |
| C1E | C2E | C3E | H26 | 180.0° | 180.0° |
| C1E | C2E | C3E | H291 | 180.0° | 180.0° |
| C1E | C2E | C3E | H292 | 0.0° | 0.0° |
| H251 | C1E | C2E | C3E | 19.2° | 5.3° |
| H251 | C1E | C2E | H26 | 160.7° | 174.7° |
| H252 | C1E | C2E | C3E | 90.3° | 114.6° |
| H252 | C1E | C2E | H26 | 89.8° | 65.3° |
| 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 | C5A | C6A | H2 | 0.1° | 0.3° |
| C6G | C5G | C4G | H12 | 180.0° | 180.0° |
| C6G | C5G | C4G | BR25 | 179.7° | 180.0° |
| C6G | C5G | C4G | C3G | 0.1° | 0.2° |
| H13 | C6G | C5G | C4G | 179.9° | 180.0° |
| H13 | C6G | C5G | H12 | 0.2° | 0.0° |
| C5G | C4G | BR25 | C3G | 179.8° | 179.8° |
| C5G | C4G | C3G | C2G | 0.2° | 0.5° |
| C5G | C4G | C3G | H10 | 179.8° | 179.9° |
| H12 | C5G | C4G | BR25 | 0.3° | 0.0° |
| H12 | C5G | C4G | C3G | 179.9° | 179.8° |
| BR25 | C4G | C3G | C2G | 179.6° | 179.7° |
| BR25 | C4G | C3G | H10 | 0.4° | 0.3° |
| C4G | C3G | C2G | H10 | 180.0° | 179.4° |
| C4G | C3G | C2G | H9 | 180.0° | 179.8° |
| H10 | C3G | C2G | H9 | 0.0° | 0.3° |
