HLL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | N14 | doub | 1.29Å | 1.36Å | Aromatic |
| N15 | N11 | sing | 1.29Å | 1.36Å | Aromatic |
| N14 | C13 | sing | 1.34Å | 1.32Å | Aromatic |
| N11 | C10 | sing | 1.47Å | 1.44Å | |
| N11 | C12 | sing | 1.35Å | 1.33Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | N03 | sing | 1.47Å | 1.46Å | |
| O07 | C06 | doub | 1.22Å | 1.26Å | |
| N03 | C02 | sing | 1.35Å | 1.33Å | Aromatic |
| N03 | C04 | sing | 1.37Å | 1.33Å | Aromatic |
| C02 | C01 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | C04 | sing | 1.47Å | 1.53Å | |
| C06 | O08 | sing | 1.35Å | 1.26Å | |
| C04 | N05 | doub | 1.32Å | 1.33Å | Aromatic |
| C01 | N05 | sing | 1.33Å | 1.32Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| O08 | H7 | sing | 0.97Å | 0.95Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | N15 | N11 | 108.0° | 110.2° |
| N15 | N14 | C13 | 108.6° | 108.9° |
| N15 | N11 | C10 | 125.4° | 125.9° |
| N15 | N11 | C12 | 107.6° | 108.3° |
| N14 | C13 | C12 | 107.2° | 106.5° |
| N14 | C13 | H4 | 126.4° | 126.8° |
| C10 | N11 | C12 | 127.0° | 125.8° |
| N11 | C10 | C09 | 106.7° | 109.5° |
| N11 | C10 | H1 | 110.2° | 109.5° |
| N11 | C10 | H2 | 110.1° | 109.5° |
| N11 | C12 | C13 | 108.6° | 106.1° |
| N11 | C12 | H3 | 125.7° | 127.0° |
| C13 | C12 | H3 | 125.7° | 126.9° |
| C12 | C13 | H4 | 126.4° | 126.8° |
| C10 | C09 | N03 | 107.1° | 109.5° |
| C09 | C10 | H1 | 110.2° | 109.5° |
| C09 | C10 | H2 | 110.2° | 109.5° |
| C10 | C09 | H8 | 110.1° | 109.5° |
| C10 | C09 | H9 | 110.1° | 109.5° |
| C09 | N03 | C02 | 123.8° | 126.4° |
| C09 | N03 | C04 | 128.1° | 126.5° |
| N03 | C09 | H8 | 110.1° | 109.4° |
| N03 | C09 | H9 | 110.0° | 109.5° |
| O07 | C06 | C04 | 121.9° | 120.1° |
| O07 | C06 | O08 | 119.6° | 119.9° |
| C02 | N03 | C04 | 108.1° | 107.1° |
| N03 | C02 | C01 | 107.7° | 107.1° |
| N03 | C02 | H6 | 126.1° | 126.4° |
| N03 | C04 | C06 | 127.6° | 125.8° |
| N03 | C04 | N05 | 108.7° | 108.2° |
| C02 | C01 | N05 | 106.0° | 108.3° |
| C02 | C01 | H5 | 127.0° | 125.8° |
| C01 | C02 | H6 | 126.1° | 126.4° |
| C04 | C06 | O08 | 118.5° | 120.0° |
| C06 | C04 | N05 | 123.6° | 125.9° |
| C06 | O08 | H7 | 109.5° | 117.0° |
| C04 | N05 | C01 | 109.4° | 109.1° |
| N05 | C01 | H5 | 127.0° | 125.8° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H8 | C09 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | N15 | N11 | C10 | 179.9° | 179.8° |
| N14 | N15 | N11 | C12 | 0.7° | 0.4° |
| N15 | N14 | C13 | C12 | 0.6° | 0.3° |
| N15 | N14 | C13 | H4 | 179.4° | 179.8° |
| N11 | N15 | N14 | C13 | 0.8° | 0.5° |
| N15 | N11 | C10 | C12 | 179.0° | 179.7° |
| N15 | N11 | C12 | C13 | 0.4° | 0.3° |
| N15 | N11 | C10 | C09 | 86.9° | 55.3° |
| N15 | N11 | C10 | H1 | 32.6° | 64.7° |
| N15 | N11 | C10 | H2 | 153.5° | 175.4° |
| N15 | N11 | C12 | H3 | 179.6° | 179.7° |
| N14 | C13 | C12 | N11 | 0.1° | 0.0° |
| N14 | C13 | C12 | H4 | 180.0° | 179.9° |
| N14 | C13 | C12 | H3 | 179.9° | 180.0° |
| C10 | N11 | C12 | C13 | 179.5° | 180.0° |
| N11 | C10 | C09 | H1 | 119.6° | 120.0° |
| N11 | C10 | C09 | H2 | 119.6° | 120.0° |
| N11 | C10 | C09 | N03 | 67.3° | NaN° |
| N11 | C10 | H1 | H2 | 121.3° | 120.0° |
| C10 | N11 | C12 | H3 | 0.5° | 0.0° |
| N11 | C10 | C09 | H8 | 52.3° | 60.0° |
| N11 | C10 | C09 | H9 | 173.0° | 60.0° |
| N11 | C12 | C13 | H3 | 180.0° | 180.0° |
| C12 | N11 | C10 | C09 | 92.1° | 125.0° |
| C12 | N11 | C10 | H1 | 148.4° | 115.0° |
| C12 | N11 | C10 | H2 | 27.5° | 5.0° |
| N11 | C12 | C13 | H4 | 179.9° | 179.9° |
| C10 | C09 | N03 | H8 | 119.7° | 120.0° |
| C10 | C09 | N03 | H9 | 119.6° | 120.0° |
| C10 | C09 | N03 | C02 | 65.5° | 95.0° |
| C10 | C09 | N03 | C04 | 113.8° | 85.1° |
| C09 | C10 | H1 | H2 | 121.3° | 120.0° |
| C10 | C09 | H8 | H9 | 121.1° | 120.0° |
| C09 | N03 | C02 | C04 | 179.4° | 179.9° |
| C09 | N03 | C02 | C01 | 179.9° | 180.0° |
| C09 | N03 | C04 | C06 | 0.4° | 0.1° |
| C09 | N03 | C04 | N05 | 179.4° | 180.0° |
| N03 | C09 | C10 | H1 | 173.1° | 60.0° |
| N03 | C09 | C10 | H2 | 52.2° | 60.0° |
| C09 | N03 | C02 | H6 | 0.1° | 0.0° |
| N03 | C09 | H8 | H9 | 121.1° | 120.0° |
| O07 | C06 | C04 | N03 | 8.1° | 0.0° |
| O07 | C06 | C04 | O08 | 179.6° | 180.0° |
| O07 | C06 | C04 | N05 | 172.0° | 179.9° |
| O07 | C06 | O08 | H7 | 0.0° | 0.0° |
| N03 | C02 | C01 | H6 | 180.0° | 180.0° |
| C02 | N03 | C04 | C06 | 179.8° | 180.0° |
| C02 | N03 | C04 | N05 | 0.0° | 0.0° |
| N03 | C02 | C01 | N05 | 1.0° | 0.0° |
| N03 | C02 | C01 | H5 | 178.9° | 179.8° |
| C02 | N03 | C09 | H8 | 174.9° | 145.0° |
| C02 | N03 | C09 | H9 | 54.2° | 25.0° |
| C04 | N03 | C02 | C01 | 0.7° | 0.0° |
| N03 | C04 | C06 | N05 | 179.8° | 179.9° |
| N03 | C04 | C06 | O08 | 171.5° | 179.9° |
| N03 | C04 | N05 | C01 | 0.6° | 0.0° |
| C04 | N03 | C02 | H6 | 179.4° | 180.0° |
| C04 | N03 | C09 | H8 | 5.8° | 34.9° |
| C04 | N03 | C09 | H9 | 126.5° | 154.9° |
| C02 | C01 | N05 | C04 | 1.0° | 0.0° |
| C02 | C01 | N05 | H5 | 180.0° | 179.7° |
| C06 | C04 | N05 | C01 | 179.5° | 179.9° |
| C04 | C06 | O08 | H7 | 179.6° | 180.0° |
| O08 | C06 | C04 | N05 | 8.4° | 0.0° |
| C04 | N05 | C01 | H5 | 179.0° | 179.7° |
| N05 | C01 | C02 | H6 | 179.0° | 180.0° |
| H1 | C10 | C09 | H8 | 67.3° | 180.0° |
| H1 | C10 | C09 | H9 | 53.5° | 60.1° |
| H2 | C10 | C09 | H8 | 171.9° | 60.0° |
| H2 | C10 | C09 | H9 | 67.4° | 180.0° |
| H3 | C12 | C13 | H4 | 0.1° | 0.1° |
| H5 | C01 | C02 | H6 | 1.0° | 0.3° |
