NOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N8 | sing | 1.39Å | 1.35Å | |
| O14 | C12 | doub | 1.21Å | 1.25Å | |
| N8 | C9 | sing | 1.46Å | 1.45Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| N15 | C11 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | O13 | sing | 1.34Å | 1.25Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| O13 | H9 | sing | 0.97Å | 0.95Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| N15 | H11 | sing | 1.01Å | 1.00Å | |
| N15 | H12 | sing | 1.01Å | 1.00Å | |
| N8 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C2 | N3 | 120.6° | 120.8° |
| C2 | C7 | C6 | 119.2° | 119.3° |
| C7 | C2 | H1 | 119.7° | 119.6° |
| C2 | C7 | H4 | 120.4° | 120.3° |
| C2 | N3 | C4 | 121.4° | 121.6° |
| N3 | C2 | H1 | 119.7° | 119.6° |
| C7 | C6 | C5 | 119.5° | 118.5° |
| C7 | C6 | H3 | 120.2° | 120.7° |
| C6 | C7 | H4 | 120.4° | 120.3° |
| N3 | C4 | C5 | 120.2° | 120.6° |
| N3 | C4 | N8 | 119.5° | 119.7° |
| C6 | C5 | C4 | 119.1° | 119.1° |
| C6 | C5 | H2 | 120.5° | 120.4° |
| C5 | C6 | H3 | 120.3° | 120.8° |
| C5 | C4 | N8 | 120.3° | 119.8° |
| C4 | C5 | H2 | 120.4° | 120.5° |
| C4 | N8 | C9 | 120.2° | 120.0° |
| C4 | N8 | H14 | 106.8° | 120.0° |
| O14 | C12 | C11 | 117.7° | 120.1° |
| O14 | C12 | O13 | 123.6° | 120.0° |
| N8 | C9 | C10 | 112.0° | 109.5° |
| N8 | C9 | H5 | 108.9° | 109.5° |
| N8 | C9 | H6 | 108.8° | 109.5° |
| C9 | N8 | H14 | 106.8° | 120.1° |
| C9 | C10 | C11 | 110.7° | 109.5° |
| C10 | C9 | H5 | 108.8° | 109.5° |
| C10 | C9 | H6 | 108.9° | 109.4° |
| C9 | C10 | H7 | 109.1° | 109.4° |
| C9 | C10 | H8 | 109.2° | 109.5° |
| C10 | C11 | N15 | 110.7° | 109.5° |
| C10 | C11 | C12 | 108.5° | 109.5° |
| C11 | C10 | H7 | 109.2° | 109.5° |
| C11 | C10 | H8 | 109.2° | 109.5° |
| C10 | C11 | H10 | 108.4° | 109.5° |
| N15 | C11 | C12 | 111.5° | 109.4° |
| N15 | C11 | H10 | 108.9° | 109.5° |
| C11 | N15 | H11 | 109.5° | 111.0° |
| C11 | N15 | H12 | 109.5° | 111.0° |
| C11 | C12 | O13 | 118.7° | 120.0° |
| C12 | C11 | H10 | 108.8° | 109.5° |
| C12 | O13 | H9 | 109.5° | 117.0° |
| H5 | C9 | H6 | 109.4° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H11 | N15 | H12 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C2 | N3 | H1 | 180.0° | 179.7° |
| C2 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C2 | N3 | C4 | 0.3° | 0.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.1° |
| C2 | C7 | C6 | H3 | 179.8° | 180.0° |
| N3 | C2 | C7 | C6 | 0.1° | 0.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| C2 | N3 | C4 | N8 | 179.8° | 180.0° |
| N3 | C2 | C7 | H4 | 179.9° | 179.9° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.1° |
| C6 | C7 | C2 | H1 | 179.9° | 179.8° |
| C7 | C6 | C5 | H2 | 179.7° | 179.9° |
| N3 | C4 | C5 | C6 | 0.5° | 0.0° |
| N3 | C4 | C5 | N8 | 179.3° | 180.0° |
| N3 | C4 | N8 | C9 | 146.7° | 180.0° |
| C4 | N3 | C2 | H1 | 179.8° | 179.7° |
| N3 | C4 | C5 | H2 | 179.5° | 180.0° |
| N3 | C4 | N8 | H14 | 91.8° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | N8 | 179.8° | 180.0° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C5 | C4 | N8 | C9 | 34.0° | 0.1° |
| C4 | C5 | C6 | H3 | 179.7° | 180.0° |
| C5 | C4 | N8 | H14 | 87.6° | 180.0° |
| C4 | N8 | C9 | H14 | 121.5° | 179.9° |
| C4 | N8 | C9 | C10 | 111.7° | 180.0° |
| N8 | C4 | C5 | H2 | 0.2° | 0.0° |
| C4 | N8 | C9 | H5 | 8.6° | 59.9° |
| C4 | N8 | C9 | H6 | 127.9° | 60.0° |
| O14 | C12 | C11 | C10 | 68.5° | 100.0° |
| O14 | C12 | C11 | N15 | 53.6° | 20.0° |
| O14 | C12 | C11 | O13 | 179.7° | 180.0° |
| O14 | C12 | O13 | H9 | 0.0° | 0.0° |
| O14 | C12 | C11 | H10 | 173.7° | 140.0° |
| N8 | C9 | C10 | H5 | 120.4° | 120.0° |
| N8 | C9 | C10 | H6 | 120.4° | 120.0° |
| N8 | C9 | C10 | C11 | 121.5° | 180.0° |
| N8 | C9 | H5 | H6 | 118.8° | 120.0° |
| N8 | C9 | C10 | H7 | 1.4° | 60.0° |
| N8 | C9 | C10 | H8 | 118.3° | 60.0° |
| C9 | C10 | C11 | H7 | 120.1° | 120.0° |
| C9 | C10 | C11 | H8 | 120.2° | 120.0° |
| C9 | C10 | C11 | N15 | 151.7° | 65.0° |
| C9 | C10 | C11 | C12 | 85.7° | 175.0° |
| C10 | C9 | H5 | H6 | 118.9° | 119.9° |
| C9 | C10 | H7 | H8 | 119.4° | 120.0° |
| C9 | C10 | C11 | H10 | 32.3° | 55.0° |
| C10 | C9 | N8 | H14 | 126.7° | 0.0° |
| C10 | C11 | N15 | C12 | 120.9° | 120.0° |
| C10 | C11 | N15 | H10 | 119.1° | 120.1° |
| C10 | C11 | C12 | H10 | 117.8° | 120.0° |
| C10 | C11 | C12 | O13 | 111.2° | 80.0° |
| C11 | C10 | C9 | H5 | 118.1° | 60.0° |
| C11 | C10 | C9 | H6 | 1.1° | 60.0° |
| C11 | C10 | H7 | H8 | 119.5° | 120.0° |
| C10 | C11 | N15 | H11 | 180.0° | 60.0° |
| C10 | C11 | N15 | H12 | 60.0° | 64.0° |
| N15 | C11 | C12 | H10 | 120.1° | 120.0° |
| N15 | C11 | C12 | O13 | 126.6° | 160.0° |
| N15 | C11 | C10 | H7 | 88.1° | 175.0° |
| N15 | C11 | C10 | H8 | 31.5° | 55.0° |
| C11 | N15 | H11 | H12 | 120.0° | 123.9° |
| C12 | C11 | C10 | H7 | 34.5° | 55.1° |
| C12 | C11 | C10 | H8 | 154.1° | 64.9° |
| C11 | C12 | O13 | H9 | 179.7° | 180.0° |
| C12 | C11 | N15 | H11 | 59.1° | 60.0° |
| C12 | C11 | N15 | H12 | 60.8° | 176.0° |
| O13 | C12 | C11 | H10 | 6.6° | 40.0° |
| H1 | C2 | C7 | H4 | 0.1° | 0.3° |
| H2 | C5 | C6 | H3 | 0.3° | 0.0° |
| H3 | C6 | C7 | H4 | 0.1° | 0.0° |
| H5 | C9 | C10 | H7 | 121.8° | 60.0° |
| H5 | C9 | C10 | H8 | 2.1° | 180.0° |
| H5 | C9 | N8 | H14 | 112.9° | 120.0° |
| H6 | C9 | C10 | H7 | 119.0° | 180.0° |
| H6 | C9 | C10 | H8 | 121.4° | 60.1° |
| H6 | C9 | N8 | H14 | 6.3° | 120.0° |
| H7 | C10 | C11 | H10 | 152.5° | 65.0° |
| H8 | C10 | C11 | H10 | 87.9° | 175.0° |
| H10 | C11 | N15 | H11 | 60.9° | 180.0° |
| H10 | C11 | N15 | H12 | 179.2° | 56.1° |
