PRL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.33Å | Aromatic |
| C1 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N15 | sing | 1.39Å | 1.35Å | |
| C4 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.40Å | 1.45Å | Aromatic |
| C6 | N16 | sing | 1.39Å | 1.35Å | |
| C7 | C8 | doub | 1.36Å | 1.33Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C12 | sing | 1.41Å | 1.45Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| N10 | C11 | sing | 1.33Å | 1.38Å | Aromatic |
| N10 | C14 | doub | 1.33Å | 1.38Å | Aromatic |
| C11 | C13 | doub | 1.47Å | 1.44Å | Aromatic |
| C12 | C14 | sing | 1.47Å | 1.44Å | Aromatic |
| N15 | HNF1 | sing | 0.97Å | 1.02Å | |
| N15 | HNF2 | sing | 0.97Å | 1.02Å | |
| N16 | HNG1 | sing | 0.97Å | 1.02Å | |
| N16 | HNG2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C13 | 121.5° | 119.7° |
| C2 | C1 | H1 | 115.2° | 120.2° |
| C1 | C2 | C3 | 122.0° | 121.5° |
| C1 | C2 | H2 | 114.8° | 119.2° |
| C13 | C1 | H1 | 123.3° | 120.1° |
| C1 | C13 | C9 | 124.8° | 121.2° |
| C1 | C13 | C11 | 115.6° | 119.2° |
| C3 | C2 | H2 | 123.2° | 119.2° |
| C2 | C3 | C4 | 117.9° | 121.4° |
| C2 | C3 | N15 | 120.2° | 119.3° |
| C4 | C3 | N15 | 121.8° | 119.3° |
| C3 | C4 | C11 | 120.9° | 119.5° |
| C3 | C4 | H4 | 119.7° | 120.2° |
| C3 | N15 | HNF1 | 120.2° | 120.0° |
| C3 | N15 | HNF2 | 108.4° | 120.0° |
| C11 | C4 | H4 | 119.4° | 120.3° |
| C4 | C11 | N10 | 121.1° | 120.7° |
| C4 | C11 | C13 | 122.0° | 118.6° |
| C6 | C5 | C14 | 121.0° | 119.5° |
| C6 | C5 | H5 | 119.8° | 120.2° |
| C5 | C6 | C7 | 118.1° | 121.4° |
| C5 | C6 | N16 | 121.5° | 119.3° |
| C14 | C5 | H5 | 119.3° | 120.3° |
| C5 | C14 | N10 | 121.0° | 120.7° |
| C5 | C14 | C12 | 121.9° | 118.6° |
| C7 | C6 | N16 | 120.5° | 119.3° |
| C6 | C7 | C8 | 121.8° | 121.5° |
| C6 | C7 | H7 | 123.3° | 119.2° |
| C6 | N16 | HNG1 | 121.5° | 120.0° |
| C6 | N16 | HNG2 | 108.0° | 120.0° |
| C8 | C7 | H7 | 114.9° | 119.2° |
| C7 | C8 | C12 | 121.4° | 119.7° |
| C7 | C8 | H8 | 115.1° | 120.2° |
| C12 | C8 | H8 | 123.5° | 120.1° |
| C8 | C12 | C9 | 124.9° | 121.2° |
| C8 | C12 | C14 | 115.8° | 119.2° |
| C12 | C9 | C13 | 122.0° | 117.9° |
| C12 | C9 | H9 | 119.0° | 121.0° |
| C9 | C12 | C14 | 119.3° | 119.6° |
| C13 | C9 | H9 | 119.0° | 121.0° |
| C9 | C13 | C11 | 119.5° | 119.6° |
| C11 | N10 | C14 | 125.2° | 121.4° |
| N10 | C11 | C13 | 116.9° | 120.7° |
| N10 | C14 | C12 | 117.1° | 120.7° |
| HNF1 | N15 | HNF2 | 108.4° | 120.0° |
| HNG1 | N16 | HNG2 | 107.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C13 | H1 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.3° |
| C1 | C2 | C3 | N15 | 175.3° | 180.0° |
| C2 | C1 | C13 | C9 | 177.1° | 180.0° |
| C2 | C1 | C13 | C11 | 0.8° | 0.0° |
| C13 | C1 | C2 | C3 | 0.2° | 0.0° |
| C13 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C13 | C11 | C4 | 0.5° | 0.2° |
| C1 | C13 | C9 | C12 | 177.6° | 180.0° |
| C1 | C13 | C9 | C11 | 177.8° | 180.0° |
| C1 | C13 | C9 | H9 | 2.4° | 0.0° |
| C1 | C13 | C11 | N10 | 177.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H1 | C1 | C13 | C9 | 2.8° | 0.0° |
| H1 | C1 | C13 | C11 | 179.3° | 180.0° |
| C2 | C3 | C4 | N15 | 175.9° | 179.8° |
| C2 | C3 | C4 | C11 | 1.0° | 0.5° |
| C2 | C3 | C4 | H4 | 179.1° | 179.7° |
| C2 | C3 | N15 | HNF1 | 179.9° | 0.1° |
| C2 | C3 | N15 | HNF2 | 54.7° | 179.8° |
| H2 | C2 | C3 | C4 | 179.3° | 179.8° |
| H2 | C2 | C3 | N15 | 4.7° | 0.0° |
| C3 | C4 | C11 | H4 | 180.0° | 179.8° |
| C3 | C4 | C11 | N10 | 176.9° | 179.8° |
| C3 | C4 | C11 | C13 | 0.4° | 0.4° |
| C4 | C3 | N15 | HNF1 | 4.1° | 179.7° |
| C4 | C3 | N15 | HNF2 | 129.5° | 0.5° |
| N15 | C3 | C4 | C11 | 175.0° | 179.8° |
| N15 | C3 | C4 | H4 | 5.0° | 0.1° |
| C3 | N15 | HNF1 | HNF2 | 125.3° | 179.8° |
| C4 | C11 | C13 | C9 | 177.5° | 179.8° |
| C4 | C11 | N10 | C13 | 177.5° | 179.8° |
| C4 | C11 | N10 | C14 | 177.4° | 179.8° |
| H4 | C4 | C11 | N10 | 3.0° | 0.1° |
| H4 | C4 | C11 | C13 | 179.7° | 179.8° |
| C6 | C5 | C14 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | N16 | 179.1° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | C14 | N10 | 179.3° | 180.0° |
| C6 | C5 | C14 | C12 | 0.1° | 0.0° |
| C5 | C6 | N16 | HNG1 | 179.9° | 180.0° |
| C5 | C6 | N16 | HNG2 | 54.7° | 0.0° |
| C14 | C5 | C6 | C7 | 0.0° | 0.0° |
| C14 | C5 | C6 | N16 | 179.0° | 180.0° |
| C5 | C14 | C12 | C8 | 0.2° | 0.0° |
| C5 | C14 | C12 | C9 | 179.3° | 180.0° |
| C5 | C14 | N10 | C11 | 179.1° | 180.0° |
| C5 | C14 | N10 | C12 | 179.2° | 180.0° |
| H5 | C5 | C6 | C7 | 180.0° | 180.0° |
| H5 | C5 | C6 | N16 | 0.9° | 0.0° |
| H5 | C5 | C14 | N10 | 0.7° | 0.0° |
| H5 | C5 | C14 | C12 | 179.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C12 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | N16 | HNG1 | 0.9° | 0.0° |
| C7 | C6 | N16 | HNG2 | 126.3° | 180.0° |
| N16 | C6 | C7 | C8 | 179.1° | 180.0° |
| N16 | C6 | C7 | H7 | 0.9° | 0.0° |
| C6 | N16 | HNG1 | HNG2 | 125.4° | 180.0° |
| C7 | C8 | C12 | H8 | 179.9° | 180.0° |
| C7 | C8 | C12 | C9 | 179.2° | 180.0° |
| C7 | C8 | C12 | C14 | 0.2° | 0.0° |
| H7 | C7 | C8 | C12 | 179.8° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| C8 | C12 | C9 | C14 | 179.4° | 180.0° |
| C8 | C12 | C9 | C13 | 179.2° | 180.0° |
| C8 | C12 | C9 | H9 | 0.8° | 0.0° |
| C8 | C12 | C14 | N10 | 179.4° | 180.0° |
| H8 | C8 | C12 | C9 | 0.7° | 0.0° |
| H8 | C8 | C12 | C14 | 179.8° | 180.0° |
| C12 | C9 | C13 | H9 | 179.9° | 180.0° |
| C9 | C12 | C14 | N10 | 0.1° | 0.0° |
| C12 | C9 | C13 | C11 | 0.2° | 0.0° |
| C9 | C13 | C11 | N10 | 0.1° | 0.0° |
| C13 | C9 | C12 | C14 | 0.2° | 0.0° |
| H9 | C9 | C13 | C11 | 179.8° | 180.0° |
| H9 | C9 | C12 | C14 | 179.8° | 180.0° |
| C11 | N10 | C14 | C12 | 0.1° | 0.0° |
| C14 | N10 | C11 | C13 | 0.1° | 0.0° |
