ID0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C09 | C08 | sing | 1.50Å | 1.55Å | |
| C12 | C07 | sing | 1.51Å | 1.55Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| N02 | C03 | sing | 1.35Å | 1.44Å | |
| C08 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | C04 | sing | 1.41Å | 1.41Å | Aromatic |
| C07 | N06 | sing | 1.34Å | 1.34Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.51Å | |
| C04 | N05 | doub | 1.32Å | 1.35Å | Aromatic |
| C03 | O13 | doub | 1.22Å | 1.19Å | |
| N06 | N05 | sing | 1.29Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N02 | H12 | sing | 0.97Å | 1.00Å | |
| N06 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 112.8° | 109.6° |
| C11 | C12 | C07 | 113.0° | 108.4° |
| C12 | C11 | H8 | 108.6° | 109.4° |
| C12 | C11 | H9 | 108.6° | 109.4° |
| C11 | C12 | H10 | 108.6° | 109.7° |
| C11 | C12 | H11 | 108.6° | 109.7° |
| C11 | C10 | C09 | 112.1° | 109.5° |
| C11 | C10 | H1 | 108.8° | 109.5° |
| C11 | C10 | H2 | 108.8° | 109.4° |
| C10 | C11 | H8 | 108.6° | 109.4° |
| C10 | C11 | H9 | 108.7° | 109.5° |
| C10 | C09 | C08 | 112.6° | 108.3° |
| C09 | C10 | H1 | 108.8° | 109.6° |
| C09 | C10 | H2 | 108.8° | 109.4° |
| C10 | C09 | H6 | 108.7° | 109.7° |
| C10 | C09 | H7 | 108.7° | 109.7° |
| C09 | C08 | C07 | 122.0° | 124.6° |
| C09 | C08 | C04 | 131.6° | 129.4° |
| C08 | C09 | H6 | 108.7° | 109.7° |
| C08 | C09 | H7 | 108.7° | 109.7° |
| C12 | C07 | C08 | 121.6° | 123.9° |
| C12 | C07 | N06 | 130.9° | 128.9° |
| C07 | C12 | H10 | 108.6° | 109.7° |
| C07 | C12 | H11 | 108.6° | 109.7° |
| C01 | N02 | C03 | 119.2° | 120.0° |
| N02 | C01 | H3 | 109.5° | 109.4° |
| N02 | C01 | H4 | 109.5° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| C01 | N02 | H12 | 120.4° | 120.0° |
| N02 | C03 | C04 | 117.7° | 120.0° |
| N02 | C03 | O13 | 121.1° | 120.0° |
| C03 | N02 | H12 | 120.4° | 120.0° |
| C07 | C08 | C04 | 106.4° | 105.9° |
| C08 | C07 | N06 | 107.5° | 107.2° |
| C08 | C04 | C03 | 127.8° | 126.7° |
| C08 | C04 | N05 | 108.6° | 106.6° |
| C07 | N06 | N05 | 110.6° | 110.1° |
| C07 | N06 | H13 | 124.7° | 125.0° |
| C03 | C04 | N05 | 123.6° | 126.7° |
| C04 | C03 | O13 | 121.2° | 120.0° |
| C04 | N05 | N06 | 106.9° | 110.1° |
| N05 | N06 | H13 | 124.7° | 124.9° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C09 | H7 | 109.5° | 109.7° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H8 | 120.5° | 120.0° |
| C12 | C11 | C10 | H9 | 120.5° | 120.1° |
| C12 | C11 | C10 | C09 | 60.2° | 70.0° |
| C11 | C12 | C07 | H10 | 120.5° | 119.7° |
| C11 | C12 | C07 | H11 | 120.5° | 119.7° |
| C11 | C12 | C07 | C08 | 13.4° | 16.6° |
| C11 | C12 | C07 | N06 | 166.5° | 163.3° |
| C12 | C11 | C10 | H1 | 60.1° | 169.9° |
| C12 | C11 | C10 | H2 | 179.4° | 50.0° |
| C12 | C11 | H8 | H9 | 118.5° | 119.9° |
| C11 | C12 | H10 | H11 | 118.4° | 120.5° |
| C11 | C10 | C09 | H1 | 120.4° | 120.1° |
| C11 | C10 | C09 | H2 | 120.4° | 120.0° |
| C11 | C10 | C09 | C08 | 45.0° | 49.4° |
| C10 | C11 | C12 | C07 | 42.8° | 50.0° |
| C11 | C10 | H1 | H2 | 118.8° | 119.9° |
| C11 | C10 | C09 | H6 | 165.5° | 169.2° |
| C11 | C10 | C09 | H7 | 75.5° | 70.3° |
| C10 | C11 | H8 | H9 | 118.5° | 119.9° |
| C10 | C11 | C12 | H10 | 163.3° | 69.8° |
| C10 | C11 | C12 | H11 | 77.7° | 169.7° |
| C10 | C09 | C08 | H6 | 120.5° | 119.7° |
| C10 | C09 | C08 | H7 | 120.5° | 119.7° |
| C10 | C09 | C08 | C07 | 16.0° | 16.1° |
| C10 | C09 | C08 | C04 | 164.4° | 163.7° |
| C09 | C10 | H1 | H2 | 118.8° | 120.0° |
| C10 | C09 | H6 | H7 | 118.6° | 120.5° |
| C09 | C10 | C11 | H8 | 179.3° | 50.0° |
| C09 | C10 | C11 | H9 | 60.3° | 169.9° |
| C09 | C08 | C07 | C12 | 0.1° | 0.4° |
| C09 | C08 | C07 | C04 | 179.7° | 179.8° |
| C09 | C08 | C07 | N06 | 179.8° | 179.7° |
| C09 | C08 | C04 | C03 | 0.5° | 0.2° |
| C09 | C08 | C04 | N05 | 179.9° | 179.8° |
| C08 | C09 | C10 | H1 | 75.4° | 169.5° |
| C08 | C09 | C10 | H2 | 165.4° | 70.5° |
| C08 | C09 | H6 | H7 | 118.6° | 120.6° |
| C12 | C07 | C08 | N06 | 179.9° | 179.9° |
| C12 | C07 | C08 | C04 | 179.8° | 179.8° |
| C12 | C07 | N06 | N05 | 180.0° | 179.8° |
| C07 | C12 | C11 | H8 | 163.3° | 70.0° |
| C07 | C12 | C11 | H9 | 77.7° | 170.0° |
| C07 | C12 | H10 | H11 | 118.4° | 120.6° |
| C12 | C07 | N06 | H13 | 0.1° | 0.2° |
| C01 | N02 | C03 | H12 | 180.0° | 180.0° |
| C01 | N02 | C03 | C04 | 179.2° | 180.0° |
| C01 | N02 | C03 | O13 | 0.1° | 0.1° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.1° |
| N02 | C03 | C04 | C08 | 139.5° | 180.0° |
| N02 | C03 | C04 | O13 | 179.1° | 179.9° |
| N02 | C03 | C04 | N05 | 41.1° | 0.1° |
| C03 | N02 | C01 | H3 | 180.0° | 180.0° |
| C03 | N02 | C01 | H4 | 60.0° | 60.0° |
| C03 | N02 | C01 | H5 | 60.0° | 60.1° |
| C07 | C08 | C04 | C03 | 179.8° | 180.0° |
| C07 | C08 | C04 | N05 | 0.3° | 0.1° |
| C08 | C07 | N06 | N05 | 0.1° | 0.1° |
| C07 | C08 | C09 | H6 | 136.5° | 135.9° |
| C07 | C08 | C09 | H7 | 104.5° | 103.5° |
| C08 | C07 | C12 | H10 | 134.0° | 103.1° |
| C08 | C07 | C12 | H11 | 107.1° | 136.3° |
| C08 | C07 | N06 | H13 | 179.9° | 179.9° |
| C04 | C08 | C07 | N06 | 0.1° | 0.1° |
| C08 | C04 | C03 | N05 | 179.5° | 180.0° |
| C08 | C04 | C03 | O13 | 41.4° | 0.0° |
| C08 | C04 | N05 | N06 | 0.3° | 0.0° |
| C04 | C08 | C09 | H6 | 43.9° | 43.9° |
| C04 | C08 | C09 | H7 | 75.2° | 76.7° |
| C07 | N06 | N05 | C04 | 0.3° | 0.1° |
| C07 | N06 | N05 | H13 | 180.0° | 180.0° |
| N06 | C07 | C12 | H10 | 45.9° | 77.0° |
| N06 | C07 | C12 | H11 | 73.0° | 43.6° |
| C03 | C04 | N05 | N06 | 179.9° | 180.0° |
| C04 | C03 | N02 | H12 | 0.8° | 0.0° |
| N05 | C04 | C03 | O13 | 138.1° | 180.0° |
| C04 | N05 | N06 | H13 | 179.7° | 180.0° |
| O13 | C03 | N02 | H12 | 179.9° | 179.9° |
| H1 | C10 | C09 | H6 | 45.1° | 70.7° |
| H1 | C10 | C09 | H7 | 164.2° | 49.8° |
| H1 | C10 | C11 | H8 | 60.3° | 70.1° |
| H1 | C10 | C11 | H9 | 179.4° | 49.8° |
| H2 | C10 | C09 | H6 | 74.1° | 49.2° |
| H2 | C10 | C09 | H7 | 44.9° | 169.8° |
| H2 | C10 | C11 | H8 | 58.9° | 170.0° |
| H2 | C10 | C11 | H9 | 60.1° | 70.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | N02 | H12 | 0.0° | 0.0° |
| H4 | C01 | N02 | H12 | 120.0° | 120.0° |
| H5 | C01 | N02 | H12 | 120.0° | 119.9° |
| H8 | C11 | C12 | H10 | 76.2° | 170.3° |
| H8 | C11 | C12 | H11 | 42.7° | 49.8° |
| H9 | C11 | C12 | H10 | 42.8° | 50.3° |
| H9 | C11 | C12 | H11 | 161.8° | 70.2° |
