C29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | O4 | sing | 1.43Å | 1.41Å | |
| C9 | N5 | sing | 1.47Å | 1.48Å | |
| O4 | C1 | sing | 1.36Å | 1.38Å | |
| N5 | C10 | sing | 1.47Å | 1.46Å | |
| N5 | C2 | sing | 1.39Å | 1.41Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.47Å | 1.48Å | |
| O14 | C12 | doub | 1.22Å | 1.24Å | |
| C12 | O13 | sing | 1.35Å | 1.24Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | O4 | 115.7° | 107.9° |
| C8 | C9 | N5 | 116.2° | 108.6° |
| C9 | C8 | H3 | 107.9° | 109.8° |
| C8 | C9 | H4 | 107.7° | 109.6° |
| C9 | C8 | H10 | 107.9° | 109.7° |
| C8 | C9 | H11 | 107.8° | 109.7° |
| C8 | O4 | C1 | 119.1° | 116.7° |
| O4 | C8 | H3 | 107.9° | 109.8° |
| O4 | C8 | H10 | 107.9° | 109.8° |
| C9 | N5 | C10 | 111.0° | 111.0° |
| C9 | N5 | C2 | 115.2° | 112.2° |
| N5 | C9 | H4 | 107.8° | 109.6° |
| N5 | C9 | H11 | 107.7° | 109.6° |
| O4 | C1 | C2 | 121.6° | 121.3° |
| O4 | C1 | C3 | 117.6° | 118.7° |
| C10 | N5 | C2 | 114.5° | 111.0° |
| N5 | C10 | H5 | 109.5° | 109.5° |
| N5 | C10 | H6 | 109.5° | 109.5° |
| N5 | C10 | H7 | 109.5° | 109.5° |
| N5 | C2 | C1 | 119.5° | 121.8° |
| N5 | C2 | C6 | 120.1° | 118.4° |
| C2 | C1 | C3 | 120.8° | 120.0° |
| C1 | C2 | C6 | 120.2° | 119.7° |
| C1 | C3 | C7 | 118.4° | 120.1° |
| C1 | C3 | H2 | 120.8° | 119.9° |
| C2 | C6 | C11 | 119.7° | 120.5° |
| C2 | C6 | H8 | 120.2° | 119.7° |
| C3 | C7 | C11 | 122.4° | 119.7° |
| C3 | C7 | C12 | 116.7° | 120.2° |
| C7 | C3 | H2 | 120.8° | 119.9° |
| C6 | C11 | C7 | 118.5° | 120.0° |
| C11 | C6 | H8 | 120.2° | 119.8° |
| C6 | C11 | H9 | 120.7° | 120.0° |
| C11 | C7 | C12 | 120.9° | 120.2° |
| C7 | C11 | H9 | 120.7° | 120.0° |
| C7 | C12 | O14 | 118.5° | 120.0° |
| C7 | C12 | O13 | 117.8° | 120.0° |
| O14 | C12 | O13 | 123.6° | 120.0° |
| C12 | O13 | H1 | 109.5° | 117.0° |
| H3 | C8 | H10 | 109.5° | 109.8° |
| H4 | C9 | H11 | 109.5° | 109.7° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H7 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | O4 | H3 | 120.9° | 119.6° |
| C9 | C8 | O4 | H10 | 120.9° | 119.5° |
| C8 | C9 | N5 | H4 | 121.0° | 119.7° |
| C8 | C9 | N5 | H11 | 121.0° | 119.8° |
| C9 | C8 | O4 | C1 | 25.4° | 45.0° |
| C8 | C9 | N5 | C10 | 161.9° | 175.4° |
| C8 | C9 | N5 | C2 | 29.7° | 50.5° |
| C9 | C8 | H3 | H10 | 117.2° | 120.7° |
| C8 | C9 | H4 | H11 | 116.9° | 120.4° |
| O4 | C8 | C9 | N5 | 2.4° | 63.2° |
| C8 | O4 | C1 | C2 | 26.5° | 14.8° |
| C8 | O4 | C1 | C3 | 153.0° | 165.5° |
| O4 | C8 | H3 | H10 | 117.1° | 120.8° |
| O4 | C8 | C9 | H4 | 118.6° | 56.6° |
| O4 | C8 | C9 | H11 | 123.4° | 177.0° |
| C9 | N5 | C10 | C2 | 132.5° | 125.6° |
| C9 | N5 | C2 | C1 | 31.2° | 20.4° |
| C9 | N5 | C2 | C6 | 153.3° | 159.7° |
| N5 | C9 | C8 | H3 | 118.5° | 177.2° |
| N5 | C9 | H4 | H11 | 116.9° | 120.4° |
| C9 | N5 | C10 | H5 | 180.0° | 52.6° |
| C9 | N5 | C10 | H6 | 60.0° | 172.6° |
| C9 | N5 | C10 | H7 | 60.0° | 67.4° |
| N5 | C9 | C8 | H10 | 123.3° | 56.4° |
| O4 | C1 | C2 | N5 | 3.5° | 0.7° |
| O4 | C1 | C2 | C3 | 179.5° | 179.7° |
| O4 | C1 | C2 | C6 | 179.0° | 179.4° |
| O4 | C1 | C3 | C7 | 179.3° | 179.5° |
| O4 | C1 | C3 | H2 | 0.7° | 0.5° |
| C1 | O4 | C8 | H3 | 146.3° | 164.7° |
| C1 | O4 | C8 | H10 | 95.5° | 74.5° |
| C10 | N5 | C2 | C1 | 161.8° | 145.2° |
| C10 | N5 | C2 | C6 | 22.8° | 34.8° |
| C10 | N5 | C9 | H4 | 40.9° | 55.7° |
| N5 | C10 | H5 | H6 | 120.0° | 120.0° |
| N5 | C10 | H5 | H7 | 120.0° | 120.0° |
| N5 | C10 | H6 | H7 | 120.0° | 120.0° |
| C10 | N5 | C9 | H11 | 77.1° | 64.8° |
| N5 | C2 | C1 | C6 | 175.5° | 179.9° |
| N5 | C2 | C1 | C3 | 177.0° | 179.6° |
| N5 | C2 | C6 | C11 | 178.1° | 179.7° |
| C2 | N5 | C9 | H4 | 91.3° | 69.2° |
| C2 | N5 | C10 | H5 | 47.5° | 178.2° |
| C2 | N5 | C10 | H6 | 72.6° | 61.9° |
| C2 | N5 | C10 | H7 | 167.5° | 58.2° |
| N5 | C2 | C6 | H8 | 1.8° | 0.2° |
| C2 | N5 | C9 | H11 | 150.6° | 170.3° |
| C2 | C1 | C3 | C7 | 0.2° | 0.2° |
| C1 | C2 | C6 | C11 | 2.7° | 0.2° |
| C2 | C1 | C3 | H2 | 179.8° | 179.8° |
| C1 | C2 | C6 | H8 | 177.3° | 179.8° |
| C3 | C1 | C2 | C6 | 1.6° | 0.3° |
| C1 | C3 | C7 | H2 | 180.0° | 180.0° |
| C1 | C3 | C7 | C11 | 0.8° | 0.1° |
| C1 | C3 | C7 | C12 | 179.6° | 179.7° |
| C2 | C6 | C11 | H8 | 180.0° | 180.0° |
| C2 | C6 | C11 | C7 | 2.0° | 0.0° |
| C2 | C6 | C11 | H9 | 178.0° | 179.7° |
| C3 | C7 | C11 | C6 | 0.3° | 0.1° |
| C3 | C7 | C11 | C12 | 178.8° | 179.8° |
| C3 | C7 | C12 | O14 | 12.7° | 0.2° |
| C3 | C7 | C12 | O13 | 164.1° | 180.0° |
| C3 | C7 | C11 | H9 | 179.7° | 179.8° |
| C6 | C11 | C7 | H9 | 180.0° | 179.7° |
| C6 | C11 | C7 | C12 | 178.5° | 179.7° |
| C11 | C7 | C12 | O14 | 168.5° | 180.0° |
| C11 | C7 | C12 | O13 | 14.7° | 0.2° |
| C11 | C7 | C3 | H2 | 179.2° | 180.0° |
| C7 | C11 | C6 | H8 | 178.0° | 179.9° |
| C7 | C12 | O14 | O13 | 176.6° | 179.7° |
| C7 | C12 | O13 | H1 | 176.6° | 179.8° |
| C12 | C7 | C3 | H2 | 0.4° | 0.3° |
| C12 | C7 | C11 | H9 | 1.5° | 0.0° |
| O14 | C12 | O13 | H1 | 0.0° | 0.0° |
| H3 | C8 | C9 | H4 | 120.5° | 63.1° |
| H3 | C8 | C9 | H11 | 2.5° | 57.4° |
| H4 | C9 | C8 | H10 | 2.3° | 176.1° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H8 | C6 | C11 | H9 | 2.0° | 0.3° |
| H10 | C8 | C9 | H11 | 115.7° | 63.4° |
