KAM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.30Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.47Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2A | HA21 | sing | 1.09Å | 1.11Å | |
| C2A | HA22 | sing | 1.09Å | 1.11Å | |
| C2A | HA23 | sing | 1.09Å | 1.12Å | |
| C3 | O3 | sing | 1.36Å | 1.30Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.47Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4A | N9C | sing | 1.47Å | 1.28Å | |
| C4A | H4A1 | sing | 1.09Å | 1.11Å | |
| C4A | H4A2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.47Å | |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C5A | OP4 | sing | 1.43Å | 1.44Å | |
| C5A | HA51 | sing | 1.09Å | 1.11Å | |
| C5A | HA52 | sing | 1.09Å | 1.11Å | |
| OP4 | P | sing | 1.61Å | 1.57Å | |
| P | OP1 | doub | 1.48Å | 1.52Å | |
| P | OP2 | sing | 1.61Å | 1.49Å | |
| P | OP3 | sing | 1.61Å | 1.51Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| N9C | C8C | sing | 1.47Å | 1.47Å | |
| N9C | HNC9 | sing | 1.01Å | 1.02Å | |
| C9C | C8C | sing | 1.53Å | 1.52Å | |
| C9C | HC91 | sing | 1.09Å | 1.11Å | |
| C9C | HC92 | sing | 1.09Å | 1.12Å | |
| C9C | HC93 | sing | 1.09Å | 1.12Å | |
| C8C | C7C | sing | 1.51Å | 1.52Å | |
| C8C | HC8 | sing | 1.09Å | 1.11Å | |
| C7C | O7C | doub | 1.21Å | 1.22Å | |
| C7C | C6C | sing | 1.51Å | 1.52Å | |
| C6C | C5C | sing | 1.53Å | 1.52Å | |
| C6C | HC61 | sing | 1.09Å | 1.11Å | |
| C6C | HC62 | sing | 1.09Å | 1.12Å | |
| C5C | C4C | sing | 1.53Å | 1.52Å | |
| C5C | HC51 | sing | 1.09Å | 1.11Å | |
| C5C | HC52 | sing | 1.09Å | 1.11Å | |
| C4C | C3C | sing | 1.53Å | 1.52Å | |
| C4C | HC41 | sing | 1.09Å | 1.11Å | |
| C4C | HC42 | sing | 1.09Å | 1.12Å | |
| C3C | C2C | sing | 1.53Å | 1.52Å | |
| C3C | HC31 | sing | 1.09Å | 1.12Å | |
| C3C | HC32 | sing | 1.09Å | 1.11Å | |
| C2C | C1C | sing | 1.51Å | 1.52Å | |
| C2C | HC21 | sing | 1.09Å | 1.11Å | |
| C2C | HC22 | sing | 1.09Å | 1.12Å | |
| C1C | O1C | sing | 1.34Å | 1.26Å | |
| C1C | O2C | doub | 1.21Å | 1.26Å | |
| O1C | HOC1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 129.9° | 121.7° |
| N1 | C2 | C2A | 120.5° | 119.6° |
| N1 | C2 | C3 | 115.0° | 120.7° |
| N1 | C6 | C5 | 118.4° | 121.0° |
| N1 | C6 | HC6 | 117.9° | 119.5° |
| C2A | C2 | C3 | 124.3° | 119.7° |
| C2 | C2A | HA21 | 120.4° | 109.4° |
| C2 | C2A | HA22 | 108.2° | 109.5° |
| C2 | C2A | HA23 | 108.2° | 109.5° |
| C2 | C3 | O3 | 120.6° | 120.5° |
| C2 | C3 | C4 | 118.6° | 119.0° |
| HA21 | C2A | HA22 | 108.3° | 109.5° |
| HA21 | C2A | HA23 | 108.3° | 109.5° |
| HA22 | C2A | HA23 | 101.7° | 109.5° |
| O3 | C3 | C4 | 118.8° | 120.5° |
| C3 | O3 | HO3 | 120.6° | 106.8° |
| C3 | C4 | C4A | 116.2° | 120.8° |
| C3 | C4 | C5 | 120.0° | 118.4° |
| C4A | C4 | C5 | 122.6° | 120.8° |
| C4 | C4A | N9C | 121.1° | 109.5° |
| C4 | C4A | H4A1 | 108.1° | 109.5° |
| C4 | C4A | H4A2 | 108.1° | 109.5° |
| C4 | C5 | C6 | 117.7° | 119.2° |
| C4 | C5 | C5A | 122.6° | 120.4° |
| N9C | C4A | H4A1 | 108.1° | 109.5° |
| N9C | C4A | H4A2 | 108.1° | 109.5° |
| C4A | N9C | C8C | 114.5° | 106.7° |
| C4A | N9C | HNC9 | 110.4° | 106.7° |
| H4A1 | C4A | H4A2 | 101.8° | 109.4° |
| C6 | C5 | C5A | 119.6° | 120.4° |
| C5 | C6 | HC6 | 123.7° | 119.5° |
| C5 | C5A | OP4 | 116.1° | 109.5° |
| C5 | C5A | HA51 | 109.8° | 109.4° |
| C5 | C5A | HA52 | 109.8° | 109.5° |
| OP4 | C5A | HA51 | 109.8° | 109.5° |
| OP4 | C5A | HA52 | 109.7° | 109.5° |
| C5A | OP4 | P | 123.0° | 106.8° |
| HA51 | C5A | HA52 | 100.4° | 109.4° |
| OP4 | P | OP1 | 107.9° | 109.5° |
| OP4 | P | OP2 | 105.6° | 109.5° |
| OP4 | P | OP3 | 105.4° | 109.4° |
| OP1 | P | OP2 | 110.2° | 109.5° |
| OP1 | P | OP3 | 111.2° | 109.5° |
| OP2 | P | OP3 | 115.9° | 109.5° |
| P | OP2 | HOP2 | 105.7° | 106.8° |
| P | OP3 | HOP3 | 105.4° | 106.8° |
| C8C | N9C | HNC9 | 110.4° | 106.7° |
| N9C | C8C | C9C | 110.7° | 109.5° |
| N9C | C8C | C7C | 107.9° | 109.4° |
| N9C | C8C | HC8 | 110.9° | 109.4° |
| C8C | C9C | HC91 | 110.8° | 109.5° |
| C8C | C9C | HC92 | 111.8° | 109.4° |
| C8C | C9C | HC93 | 111.7° | 109.5° |
| C9C | C8C | C7C | 112.7° | 109.5° |
| C9C | C8C | HC8 | 105.9° | 109.5° |
| HC91 | C9C | HC92 | 111.8° | 109.5° |
| HC91 | C9C | HC93 | 111.7° | 109.5° |
| HC92 | C9C | HC93 | 98.6° | 109.4° |
| C7C | C8C | HC8 | 108.9° | 109.5° |
| C8C | C7C | O7C | 121.6° | 120.1° |
| C8C | C7C | C6C | 115.5° | 120.0° |
| O7C | C7C | C6C | 122.8° | 120.0° |
| C7C | C6C | C5C | 114.0° | 109.5° |
| C7C | C6C | HC61 | 110.6° | 109.5° |
| C7C | C6C | HC62 | 110.5° | 109.5° |
| C5C | C6C | HC61 | 110.6° | 109.4° |
| C5C | C6C | HC62 | 110.5° | 109.4° |
| C6C | C5C | C4C | 114.3° | 109.5° |
| C6C | C5C | HC51 | 110.4° | 109.5° |
| C6C | C5C | HC52 | 110.4° | 109.4° |
| HC61 | C6C | HC62 | 99.8° | 109.5° |
| C4C | C5C | HC51 | 110.5° | 109.5° |
| C4C | C5C | HC52 | 110.5° | 109.4° |
| C5C | C4C | C3C | 113.6° | 109.5° |
| C5C | C4C | HC41 | 110.7° | 109.5° |
| C5C | C4C | HC42 | 110.7° | 109.4° |
| HC51 | C5C | HC52 | 99.9° | 109.5° |
| C3C | C4C | HC41 | 110.7° | 109.5° |
| C3C | C4C | HC42 | 110.7° | 109.5° |
| C4C | C3C | C2C | 112.8° | 109.5° |
| C4C | C3C | HC31 | 110.9° | 109.5° |
| C4C | C3C | HC32 | 110.9° | 109.4° |
| HC41 | C4C | HC42 | 99.5° | 109.5° |
| C2C | C3C | HC31 | 111.0° | 109.4° |
| C2C | C3C | HC32 | 111.0° | 109.5° |
| C3C | C2C | C1C | 116.0° | 109.6° |
| C3C | C2C | HC21 | 109.8° | 109.4° |
| C3C | C2C | HC22 | 109.8° | 109.5° |
| HC31 | C3C | HC32 | 99.4° | 109.4° |
| C1C | C2C | HC21 | 109.9° | 109.4° |
| C1C | C2C | HC22 | 109.9° | 109.5° |
| C2C | C1C | O1C | 117.0° | 120.1° |
| C2C | C1C | O2C | 120.3° | 120.0° |
| HC21 | C2C | HC22 | 100.3° | 109.4° |
| O1C | C1C | O2C | 122.7° | 120.0° |
| C1C | O1C | HOC1 | 117.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 174.2° | 179.9° |
| N1 | C2 | C2A | HA21 | 180.0° | 90.0° |
| N1 | C2 | C2A | HA22 | 54.7° | 30.0° |
| N1 | C2 | C2A | HA23 | 54.7° | 150.1° |
| N1 | C2 | C3 | O3 | 168.6° | 180.0° |
| N1 | C2 | C3 | C4 | 4.9° | 0.1° |
| C2 | N1 | C6 | C5 | 1.7° | 0.3° |
| C2 | N1 | C6 | HC6 | 178.3° | 179.9° |
| C6 | N1 | C2 | C2A | 178.8° | 180.0° |
| C6 | N1 | C2 | C3 | 6.5° | 0.1° |
| N1 | C6 | C5 | C4 | 4.4° | 0.5° |
| N1 | C6 | C5 | HC6 | 180.0° | 179.8° |
| N1 | C6 | C5 | C5A | 178.3° | 180.0° |
| C2 | C2A | HA21 | HA22 | 125.2° | 120.0° |
| C2 | C2A | HA21 | HA23 | 125.2° | 120.0° |
| C2 | C2A | HA22 | HA23 | 113.9° | 120.0° |
| C2A | C2 | C3 | O3 | 16.9° | 0.0° |
| C2A | C2 | C3 | C4 | 179.3° | 180.0° |
| C3 | C2 | C2A | HA21 | 5.8° | 90.0° |
| C3 | C2 | C2A | HA22 | 131.1° | 150.0° |
| C3 | C2 | C2A | HA23 | 119.5° | 30.0° |
| C2 | C3 | O3 | C4 | 163.7° | 179.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.0° |
| C2 | C3 | C4 | C4A | 168.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.3° |
| HA21 | C2A | HA22 | HA23 | 114.0° | 120.0° |
| O3 | C3 | C4 | C4A | 4.3° | 0.0° |
| O3 | C3 | C4 | C5 | 163.5° | 179.7° |
| C4 | C3 | O3 | HO3 | 16.3° | 90.1° |
| C3 | C4 | C4A | C5 | 167.5° | 179.7° |
| C3 | C4 | C4A | N9C | 6.8° | 90.0° |
| C3 | C4 | C4A | H4A1 | 132.1° | 30.0° |
| C3 | C4 | C4A | H4A2 | 118.4° | 149.9° |
| C3 | C4 | C5 | C6 | 5.3° | 0.6° |
| C3 | C4 | C5 | C5A | 177.5° | 180.0° |
| C4 | C4A | N9C | H4A1 | 125.3° | 120.0° |
| C4 | C4A | N9C | H4A2 | 125.3° | 120.0° |
| C4 | C4A | H4A1 | H4A2 | 113.7° | 120.0° |
| C4A | C4 | C5 | C6 | 172.3° | 179.8° |
| C4A | C4 | C5 | C5A | 10.5° | 0.3° |
| C4 | C4A | N9C | C8C | 179.6° | 180.0° |
| C4 | C4A | N9C | HNC9 | 55.1° | 66.3° |
| C5 | C4 | C4A | N9C | 174.3° | 90.3° |
| C5 | C4 | C4A | H4A1 | 60.4° | 149.7° |
| C5 | C4 | C4A | H4A2 | 49.0° | 29.7° |
| C4 | C5 | C6 | C5A | 177.3° | 179.4° |
| C4 | C5 | C6 | HC6 | 175.6° | 179.7° |
| C4 | C5 | C5A | OP4 | 94.4° | 179.5° |
| C4 | C5 | C5A | HA51 | 140.4° | 60.5° |
| C4 | C5 | C5A | HA52 | 30.8° | 59.4° |
| N9C | C4A | H4A1 | H4A2 | 113.7° | 120.0° |
| C4A | N9C | C8C | HNC9 | 125.3° | 113.7° |
| C4A | N9C | C8C | C9C | 27.1° | 90.0° |
| C4A | N9C | C8C | C7C | 96.6° | 150.0° |
| C4A | N9C | C8C | HC8 | 144.3° | 30.0° |
| H4A1 | C4A | N9C | C8C | 55.1° | 59.9° |
| H4A1 | C4A | N9C | HNC9 | 70.2° | 173.7° |
| H4A2 | C4A | N9C | C8C | 54.4° | 60.0° |
| H4A2 | C4A | N9C | HNC9 | 179.7° | 53.8° |
| C6 | C5 | C5A | OP4 | 82.8° | 0.0° |
| C6 | C5 | C5A | HA51 | 42.5° | 120.0° |
| C6 | C5 | C5A | HA52 | 152.0° | 120.1° |
| C5A | C5 | C6 | HC6 | 1.7° | 0.3° |
| C5 | C5A | OP4 | HA51 | 125.3° | 120.0° |
| C5 | C5A | OP4 | HA52 | 125.3° | 120.1° |
| C5 | C5A | HA51 | HA52 | 115.6° | 119.9° |
| C5 | C5A | OP4 | P | 140.3° | 180.0° |
| OP4 | C5A | HA51 | HA52 | 115.5° | 120.0° |
| C5A | OP4 | P | OP1 | 175.8° | 59.9° |
| C5A | OP4 | P | OP2 | 57.9° | 180.0° |
| C5A | OP4 | P | OP3 | 65.2° | 60.0° |
| HA51 | C5A | OP4 | P | 94.4° | 60.0° |
| HA52 | C5A | OP4 | P | 15.1° | 60.0° |
| OP4 | P | OP1 | OP2 | 114.9° | 120.0° |
| OP4 | P | OP1 | OP3 | 115.2° | 120.0° |
| OP4 | P | OP2 | OP3 | 116.3° | 120.0° |
| OP4 | P | OP2 | HOP2 | 180.0° | 180.0° |
| OP4 | P | OP3 | HOP3 | 180.0° | 60.1° |
| OP1 | P | OP2 | OP3 | 127.4° | 120.0° |
| OP1 | P | OP2 | HOP2 | 63.6° | 60.0° |
| OP1 | P | OP3 | HOP3 | 63.3° | 180.0° |
| OP2 | P | OP3 | HOP3 | 63.6° | 59.9° |
| OP3 | P | OP2 | HOP2 | 63.8° | 60.0° |
| N9C | C8C | C9C | C7C | 120.9° | 120.0° |
| N9C | C8C | C9C | HC8 | 120.2° | 120.0° |
| N9C | C8C | C9C | HC91 | 180.0° | 60.0° |
| N9C | C8C | C9C | HC92 | 54.7° | 180.0° |
| N9C | C8C | C9C | HC93 | 54.7° | 60.0° |
| N9C | C8C | C7C | HC8 | 120.4° | 119.9° |
| N9C | C8C | C7C | O7C | 22.8° | 30.1° |
| N9C | C8C | C7C | C6C | 157.2° | 150.0° |
| HNC9 | N9C | C8C | C9C | 98.2° | 156.3° |
| HNC9 | N9C | C8C | C7C | 138.1° | 36.2° |
| HNC9 | N9C | C8C | HC8 | 19.0° | 83.7° |
| C8C | C9C | HC91 | HC92 | 125.3° | 120.0° |
| C8C | C9C | HC91 | HC93 | 125.3° | 120.0° |
| C8C | C9C | HC92 | HC93 | 117.6° | 120.0° |
| C9C | C8C | C7C | HC8 | 117.1° | 120.1° |
| C9C | C8C | C7C | O7C | 99.7° | 89.9° |
| C9C | C8C | C7C | C6C | 80.2° | 90.0° |
| HC91 | C9C | HC92 | HC93 | 117.6° | 120.0° |
| HC91 | C9C | C8C | C7C | 59.1° | 60.0° |
| HC91 | C9C | C8C | HC8 | 59.8° | 179.9° |
| HC92 | C9C | C8C | C7C | 175.6° | 60.0° |
| HC92 | C9C | C8C | HC8 | 65.5° | 60.0° |
| HC93 | C9C | C8C | C7C | 66.2° | 180.0° |
| HC93 | C9C | C8C | HC8 | 175.0° | 59.9° |
| C8C | C7C | O7C | C6C | 180.0° | 179.9° |
| C8C | C7C | C6C | C5C | 158.9° | 179.9° |
| C8C | C7C | C6C | HC61 | 33.6° | 60.0° |
| C8C | C7C | C6C | HC62 | 75.9° | 60.0° |
| HC8 | C8C | C7C | O7C | 143.2° | 150.0° |
| HC8 | C8C | C7C | C6C | 36.9° | 30.1° |
| O7C | C7C | C6C | C5C | 21.2° | 0.0° |
| O7C | C7C | C6C | HC61 | 146.5° | 120.0° |
| O7C | C7C | C6C | HC62 | 104.0° | 119.9° |
| C7C | C6C | C5C | HC61 | 125.3° | 120.1° |
| C7C | C6C | C5C | HC62 | 125.2° | 120.0° |
| C7C | C6C | HC61 | HC62 | 116.4° | 120.0° |
| C7C | C6C | C5C | C4C | 179.4° | 180.0° |
| C7C | C6C | C5C | HC51 | 54.2° | 60.0° |
| C7C | C6C | C5C | HC52 | 55.3° | 60.0° |
| C5C | C6C | HC61 | HC62 | 116.4° | 119.9° |
| C6C | C5C | C4C | HC51 | 125.2° | 120.0° |
| C6C | C5C | C4C | HC52 | 125.2° | 120.0° |
| C6C | C5C | HC51 | HC52 | 116.3° | 120.0° |
| C6C | C5C | C4C | C3C | 176.4° | 180.0° |
| C6C | C5C | C4C | HC41 | 58.3° | 59.9° |
| C6C | C5C | C4C | HC42 | 51.1° | 60.0° |
| HC61 | C6C | C5C | C4C | 55.3° | 59.9° |
| HC61 | C6C | C5C | HC51 | 179.5° | 180.0° |
| HC61 | C6C | C5C | HC52 | 70.0° | 60.0° |
| HC62 | C6C | C5C | C4C | 54.2° | 60.0° |
| HC62 | C6C | C5C | HC51 | 71.0° | 60.0° |
| HC62 | C6C | C5C | HC52 | 179.5° | 180.0° |
| C4C | C5C | HC51 | HC52 | 116.3° | 120.0° |
| C5C | C4C | C3C | HC41 | 125.3° | 120.0° |
| C5C | C4C | C3C | HC42 | 125.3° | 119.9° |
| C5C | C4C | HC41 | HC42 | 116.5° | 119.9° |
| C5C | C4C | C3C | C2C | 163.4° | 180.0° |
| C5C | C4C | C3C | HC31 | 38.2° | 60.0° |
| C5C | C4C | C3C | HC32 | 71.3° | 60.0° |
| HC51 | C5C | C4C | C3C | 51.2° | 60.0° |
| HC51 | C5C | C4C | HC41 | 176.5° | 180.0° |
| HC51 | C5C | C4C | HC42 | 74.1° | 60.0° |
| HC52 | C5C | C4C | C3C | 58.4° | 60.0° |
| HC52 | C5C | C4C | HC41 | 66.9° | 60.0° |
| HC52 | C5C | C4C | HC42 | 176.3° | 180.0° |
| C3C | C4C | HC41 | HC42 | 116.6° | 120.0° |
| C4C | C3C | C2C | HC31 | 125.2° | 120.0° |
| C4C | C3C | C2C | HC32 | 125.2° | 120.0° |
| C4C | C3C | HC31 | HC32 | 116.8° | 120.0° |
| C4C | C3C | C2C | C1C | 168.6° | 180.0° |
| C4C | C3C | C2C | HC21 | 43.3° | 60.0° |
| C4C | C3C | C2C | HC22 | 66.1° | 59.9° |
| HC41 | C4C | C3C | C2C | 71.3° | 60.0° |
| HC41 | C4C | C3C | HC31 | 163.5° | 180.0° |
| HC41 | C4C | C3C | HC32 | 53.9° | 60.0° |
| HC42 | C4C | C3C | C2C | 38.1° | 60.0° |
| HC42 | C4C | C3C | HC31 | 87.1° | 60.0° |
| HC42 | C4C | C3C | HC32 | 163.4° | 179.9° |
| C2C | C3C | HC31 | HC32 | 116.9° | 120.0° |
| C3C | C2C | C1C | HC21 | 125.3° | 120.0° |
| C3C | C2C | C1C | HC22 | 125.3° | 120.1° |
| C3C | C2C | HC21 | HC22 | 115.6° | 120.0° |
| C3C | C2C | C1C | O1C | 175.9° | 180.0° |
| C3C | C2C | C1C | O2C | 3.9° | 0.0° |
| HC31 | C3C | C2C | C1C | 66.2° | 60.0° |
| HC31 | C3C | C2C | HC21 | 168.5° | 180.0° |
| HC31 | C3C | C2C | HC22 | 59.1° | 60.1° |
| HC32 | C3C | C2C | C1C | 43.4° | 60.0° |
| HC32 | C3C | C2C | HC21 | 81.9° | 60.0° |
| HC32 | C3C | C2C | HC22 | 168.7° | 179.9° |
| C1C | C2C | HC21 | HC22 | 115.7° | 120.0° |
| C2C | C1C | O1C | O2C | 179.8° | 180.0° |
| C2C | C1C | O1C | HOC1 | 180.0° | 180.0° |
| HC21 | C2C | C1C | O1C | 50.7° | 60.0° |
| HC21 | C2C | C1C | O2C | 129.2° | 120.0° |
| HC22 | C2C | C1C | O1C | 58.8° | 59.9° |
| HC22 | C2C | C1C | O2C | 121.3° | 120.1° |
| O2C | C1C | O1C | HOC1 | 0.2° | 0.0° |
