LCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C16 | doub | 1.30Å | 1.33Å | Aromatic |
| N17 | C18 | sing | 1.35Å | 1.36Å | Aromatic |
| C16 | N15 | sing | 1.36Å | 1.32Å | Aromatic |
| N01 | C02 | trip | 1.14Å | 1.13Å | |
| C02 | C03 | sing | 1.43Å | 1.53Å | |
| C18 | C03 | doub | 1.41Å | 1.42Å | Aromatic |
| C18 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.37Å | 1.36Å | Aromatic |
| C03 | N04 | sing | 1.33Å | 1.32Å | Aromatic |
| C14 | N13 | doub | 1.32Å | 1.36Å | Aromatic |
| N04 | C05 | doub | 1.32Å | 1.32Å | Aromatic |
| N13 | C05 | sing | 1.32Å | 1.32Å | Aromatic |
| C05 | N06 | sing | 1.39Å | 1.45Å | |
| C12 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N06 | C07 | sing | 1.40Å | 1.46Å | |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N15 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N17 | C18 | 107.7° | 109.5° |
| N17 | C16 | N15 | 110.1° | 110.1° |
| N17 | C16 | H161 | 124.9° | 125.0° |
| N17 | C18 | C03 | 135.1° | 134.7° |
| N17 | C18 | C14 | 107.1° | 107.1° |
| C16 | N15 | C14 | 108.0° | 107.4° |
| N15 | C16 | H161 | 124.9° | 124.9° |
| C16 | N15 | H1 | 126.0° | 126.3° |
| N01 | C02 | C03 | 177.7° | 180.0° |
| C02 | C03 | C18 | 123.7° | 120.8° |
| C02 | C03 | N04 | 117.1° | 120.7° |
| C03 | C18 | C14 | 117.8° | 118.2° |
| C18 | C03 | N04 | 119.2° | 118.5° |
| C18 | C14 | N15 | 107.1° | 105.9° |
| C18 | C14 | N13 | 119.2° | 119.1° |
| N15 | C14 | N13 | 133.7° | 135.0° |
| C14 | N15 | H1 | 126.0° | 126.3° |
| C03 | N04 | C05 | 121.8° | 121.2° |
| C14 | N13 | C05 | 120.9° | 120.7° |
| N04 | C05 | N13 | 121.0° | 122.3° |
| N04 | C05 | N06 | 119.6° | 118.8° |
| N13 | C05 | N06 | 119.3° | 118.8° |
| C05 | N06 | C07 | 124.1° | 120.0° |
| C05 | N06 | H061 | 117.9° | 120.0° |
| C07 | C12 | C11 | 120.2° | 119.9° |
| C12 | C07 | N06 | 123.1° | 120.1° |
| C12 | C07 | C08 | 119.5° | 119.9° |
| C07 | C12 | H121 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.8° | 120.1° |
| C11 | C12 | H121 | 119.9° | 120.0° |
| C12 | C11 | H111 | 120.1° | 120.0° |
| N06 | C07 | C08 | 117.3° | 120.1° |
| C07 | N06 | H061 | 118.0° | 120.0° |
| C07 | C08 | C09 | 120.4° | 120.0° |
| C07 | C08 | H081 | 119.8° | 120.1° |
| C11 | C10 | C09 | 120.2° | 120.1° |
| C11 | C10 | H101 | 119.9° | 119.9° |
| C10 | C11 | H111 | 120.1° | 120.0° |
| C08 | C09 | C10 | 120.1° | 120.0° |
| C09 | C08 | H081 | 119.8° | 120.0° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C10 | C09 | H091 | 119.9° | 120.0° |
| C09 | C10 | H101 | 119.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C16 | N15 | H161 | 180.0° | 179.8° |
| C16 | N17 | C18 | C03 | 180.0° | 180.0° |
| C16 | N17 | C18 | C14 | 0.3° | 0.0° |
| N17 | C16 | N15 | C14 | 0.8° | 0.2° |
| N17 | C16 | N15 | H1 | 179.2° | 179.9° |
| C18 | N17 | C16 | N15 | 0.7° | 0.1° |
| N17 | C18 | C03 | C02 | 0.3° | 0.0° |
| N17 | C18 | C03 | C14 | 179.6° | 180.0° |
| N17 | C18 | C14 | N15 | 0.2° | 0.2° |
| N17 | C18 | C03 | N04 | 179.6° | 180.0° |
| N17 | C18 | C14 | N13 | 179.4° | 180.0° |
| C18 | N17 | C16 | H161 | 179.3° | 179.9° |
| C16 | N15 | C14 | C18 | 0.6° | 0.2° |
| C16 | N15 | C14 | H1 | 180.0° | 179.8° |
| C16 | N15 | C14 | N13 | 179.7° | 180.0° |
| N01 | C02 | C03 | C18 | 174.5° | 29.7° |
| N01 | C02 | C03 | N04 | 5.6° | 150.3° |
| C02 | C03 | C18 | N04 | 179.9° | 180.0° |
| C02 | C03 | C18 | C14 | 180.0° | 180.0° |
| C02 | C03 | N04 | C05 | 179.4° | 180.0° |
| C03 | C18 | C14 | N15 | 179.5° | 179.8° |
| C03 | C18 | C14 | N13 | 0.3° | 0.0° |
| C18 | C03 | N04 | C05 | 0.5° | 0.0° |
| C18 | C14 | N15 | N13 | 179.1° | 179.7° |
| C14 | C18 | C03 | N04 | 0.1° | 0.0° |
| C18 | C14 | N13 | C05 | 0.0° | 0.0° |
| C18 | C14 | N15 | H1 | 179.4° | 179.9° |
| N15 | C14 | N13 | C05 | 178.9° | 179.7° |
| C14 | N15 | C16 | H161 | 179.2° | 180.0° |
| C03 | N04 | C05 | N13 | 0.9° | 0.0° |
| C03 | N04 | C05 | N06 | 179.6° | 180.0° |
| C14 | N13 | C05 | N04 | 0.7° | 0.0° |
| C14 | N13 | C05 | N06 | 179.4° | 180.0° |
| N13 | C14 | N15 | H1 | 0.3° | 0.2° |
| N04 | C05 | N13 | N06 | 178.7° | 180.0° |
| N04 | C05 | N06 | C07 | 12.3° | 5.5° |
| N04 | C05 | N06 | H061 | 167.7° | 174.4° |
| N13 | C05 | N06 | C07 | 169.0° | 174.5° |
| N13 | C05 | N06 | H061 | 11.1° | 5.5° |
| C05 | N06 | C07 | C12 | 15.7° | 146.2° |
| C05 | N06 | C07 | H061 | 180.0° | 179.9° |
| C05 | N06 | C07 | C08 | 165.4° | 33.9° |
| C07 | C12 | C11 | H121 | 180.0° | 179.7° |
| C12 | C07 | N06 | C08 | 178.8° | 179.9° |
| C07 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C07 | C08 | C09 | 0.1° | 0.0° |
| C12 | C07 | C08 | H081 | 179.9° | 180.0° |
| C07 | C12 | C11 | H111 | 179.5° | 179.9° |
| C12 | C07 | N06 | H061 | 164.3° | 33.7° |
| C11 | C12 | C07 | N06 | 179.2° | 179.9° |
| C11 | C12 | C07 | C08 | 0.4° | 0.0° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.3° | 0.0° |
| C12 | C11 | C10 | H101 | 179.7° | 179.9° |
| N06 | C07 | C08 | C09 | 179.0° | 179.9° |
| N06 | C07 | C12 | H121 | 0.8° | 0.4° |
| N06 | C07 | C08 | H081 | 1.1° | 0.1° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C08 | C07 | C12 | H121 | 179.6° | 179.8° |
| C07 | C08 | C09 | H091 | 179.9° | 180.0° |
| C08 | C07 | N06 | H061 | 14.5° | 146.2° |
| C11 | C10 | C09 | C08 | 0.0° | 0.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.9° |
| C10 | C11 | C12 | H121 | 179.5° | 179.8° |
| C11 | C10 | C09 | H091 | 179.9° | 180.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 180.0° | 179.9° |
| C10 | C09 | C08 | H081 | 179.9° | 180.0° |
| C09 | C10 | C11 | H111 | 179.7° | 179.9° |
| H121 | C12 | C11 | H111 | 0.5° | 0.2° |
| H161 | C16 | N15 | H1 | 0.8° | 0.1° |
| H081 | C08 | C09 | H091 | 0.1° | 0.0° |
| H091 | C09 | C10 | H101 | 0.1° | 0.1° |
| H101 | C10 | C11 | H111 | 0.3° | 0.1° |
