GRY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C10 | sing | 1.40Å | 1.39Å | |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| N4 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.40Å | 1.41Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.36Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N4 | 118.3° | 120.4° |
| C1 | C2 | C3 | 121.3° | 120.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C11 | C12 | C7 | 120.8° | 120.0° |
| C12 | C11 | H13 | 119.6° | 120.0° |
| C11 | C12 | H14 | 119.6° | 120.0° |
| C11 | C10 | N3 | 121.1° | 120.0° |
| C11 | C10 | C9 | 118.3° | 120.0° |
| C10 | C11 | H13 | 119.6° | 119.9° |
| N3 | C10 | C9 | 120.6° | 120.0° |
| C10 | N3 | H1 | 109.5° | 120.0° |
| C10 | N3 | H2 | 109.5° | 120.0° |
| C12 | C7 | N2 | 120.4° | 120.0° |
| C12 | C7 | C8 | 118.5° | 120.0° |
| C7 | C12 | H14 | 119.6° | 120.0° |
| C10 | C9 | C8 | 120.8° | 120.0° |
| C10 | C9 | H12 | 119.6° | 120.0° |
| N4 | C2 | C3 | 120.4° | 119.2° |
| C2 | N4 | C6 | 117.3° | 120.7° |
| C2 | C3 | C4 | 118.6° | 118.6° |
| C2 | C3 | H10 | 120.7° | 120.7° |
| N4 | C6 | N2 | 118.8° | 119.2° |
| N4 | C6 | N1 | 125.7° | 121.6° |
| C3 | C4 | N1 | 121.6° | 119.2° |
| C3 | C4 | C5 | 122.7° | 120.4° |
| C4 | C3 | H10 | 120.7° | 120.7° |
| N2 | C7 | C8 | 121.1° | 120.0° |
| C7 | N2 | C6 | 128.7° | 120.0° |
| C7 | N2 | H11 | 115.7° | 119.9° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| C7 | C8 | H6 | 119.6° | 120.0° |
| C9 | C8 | H6 | 119.6° | 120.0° |
| C8 | C9 | H12 | 119.6° | 119.9° |
| N2 | C6 | N1 | 115.5° | 119.2° |
| C6 | N2 | H11 | 115.6° | 120.0° |
| C6 | N1 | C4 | 116.4° | 120.7° |
| N1 | C4 | C5 | 115.8° | 120.4° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.4° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| H1 | N3 | H2 | 109.5° | 120.0° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N4 | C3 | 178.6° | 180.0° |
| C1 | C2 | N4 | C6 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.1° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 0.7° | 0.0° |
| C12 | C11 | C10 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | N3 | 179.6° | 180.0° |
| C11 | C12 | C7 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.6° | 0.1° |
| C11 | C12 | C7 | N2 | 178.1° | 180.0° |
| C11 | C12 | C7 | C8 | 0.5° | 0.2° |
| C11 | C10 | N3 | C9 | 178.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.8° | 0.1° |
| C11 | C10 | C9 | C8 | 1.2° | 0.2° |
| C11 | C10 | N3 | H1 | 180.0° | 179.8° |
| C11 | C10 | N3 | H2 | 60.0° | 0.2° |
| C11 | C10 | C9 | H12 | 178.8° | 179.7° |
| C10 | C11 | C12 | H14 | 179.3° | 180.0° |
| N3 | C10 | C9 | C8 | 179.2° | 179.9° |
| C10 | N3 | H1 | H2 | 120.0° | 179.9° |
| N3 | C10 | C9 | H12 | 0.8° | 0.1° |
| N3 | C10 | C11 | H13 | 0.4° | 0.1° |
| C12 | C7 | N2 | C8 | 177.6° | 179.8° |
| C12 | C7 | C8 | C9 | 0.9° | 0.2° |
| C12 | C7 | N2 | C6 | 50.2° | 39.1° |
| C12 | C7 | C8 | H6 | 179.1° | 179.7° |
| C12 | C7 | N2 | H11 | 129.8° | 140.9° |
| C7 | C12 | C11 | H13 | 179.3° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C9 | C10 | N3 | H1 | 2.0° | 0.1° |
| C9 | C10 | N3 | H2 | 118.0° | 180.0° |
| C10 | C9 | C8 | H6 | 179.9° | 179.9° |
| C9 | C10 | C11 | H13 | 178.4° | 179.8° |
| N4 | C2 | C3 | C4 | 2.1° | 0.0° |
| C2 | N4 | C6 | N2 | 179.6° | 180.0° |
| C2 | N4 | C6 | N1 | 1.1° | 0.1° |
| N4 | C2 | C1 | H7 | 0.0° | 90.0° |
| N4 | C2 | C1 | H8 | 120.0° | 150.0° |
| N4 | C2 | C1 | H9 | 120.0° | 30.0° |
| N4 | C2 | C3 | H10 | 177.9° | 179.9° |
| C3 | C2 | N4 | C6 | 2.3° | 0.0° |
| C2 | C3 | C4 | H10 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 0.6° | 0.0° |
| C2 | C3 | C4 | C5 | 179.6° | 180.0° |
| C3 | C2 | C1 | H7 | 178.6° | 90.0° |
| C3 | C2 | C1 | H8 | 61.4° | 30.0° |
| C3 | C2 | C1 | H9 | 58.6° | 150.0° |
| N4 | C6 | N2 | C7 | 17.6° | 5.6° |
| N4 | C6 | N2 | N1 | 178.6° | 179.9° |
| N4 | C6 | N1 | C4 | 0.3° | 0.0° |
| N4 | C6 | N2 | H11 | 162.4° | 174.4° |
| C3 | C4 | N1 | C6 | 0.5° | 0.0° |
| C3 | C4 | N1 | C5 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 179.8° | 89.9° |
| C3 | C4 | C5 | H4 | 59.8° | 30.0° |
| C3 | C4 | C5 | H5 | 60.2° | 150.0° |
| N2 | C7 | C8 | C9 | 178.5° | 180.0° |
| C7 | N2 | C6 | H11 | 180.0° | 180.0° |
| C7 | N2 | C6 | N1 | 161.1° | 174.5° |
| N2 | C7 | C8 | H6 | 1.5° | 0.1° |
| N2 | C7 | C12 | H14 | 1.8° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C8 | C7 | N2 | C6 | 127.4° | 141.1° |
| C8 | C7 | N2 | H11 | 52.7° | 38.9° |
| C7 | C8 | C9 | H12 | 179.9° | 179.9° |
| C8 | C7 | C12 | H14 | 179.4° | 179.8° |
| N2 | C6 | N1 | C4 | 178.2° | 180.0° |
| C6 | N1 | C4 | C5 | 179.3° | 180.0° |
| N1 | C6 | N2 | H11 | 18.9° | 5.5° |
| N1 | C4 | C5 | H3 | 0.0° | 90.0° |
| N1 | C4 | C5 | H4 | 120.0° | 150.0° |
| N1 | C4 | C5 | H5 | 120.0° | 30.1° |
| N1 | C4 | C3 | H10 | 179.4° | 180.0° |
| C4 | C5 | H3 | H4 | 120.0° | 120.0° |
| C4 | C5 | H3 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| C5 | C4 | C3 | H10 | 0.4° | 0.1° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | C8 | C9 | H12 | 0.1° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 119.9° |
| H13 | C11 | C12 | H14 | 0.7° | 0.1° |
