NUH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.36Å | 1.33Å | |
| C11 | C12 | sing | 1.41Å | 1.47Å | |
| O13 | C12 | doub | 1.22Å | 1.23Å | |
| C10 | C9 | sing | 1.41Å | 1.43Å | |
| C12 | N14 | sing | 1.35Å | 1.40Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C7 | sing | 1.48Å | 1.47Å | |
| C9 | C16 | doub | 1.37Å | 1.35Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N14 | C16 | sing | 1.36Å | 1.39Å | |
| N14 | C15 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.38Å | |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 121.5° | 119.4° |
| C11 | C10 | C9 | 121.3° | 119.2° |
| C11 | C10 | H5 | 119.4° | 120.4° |
| C10 | C11 | H12 | 119.2° | 120.3° |
| C11 | C12 | O13 | 125.1° | 119.8° |
| C11 | C12 | N14 | 114.5° | 120.3° |
| C12 | C11 | H12 | 119.3° | 120.3° |
| O13 | C12 | N14 | 120.4° | 119.9° |
| C10 | C9 | C7 | 119.2° | 120.2° |
| C10 | C9 | C16 | 118.6° | 119.7° |
| C9 | C10 | H5 | 119.4° | 120.4° |
| C12 | N14 | C16 | 122.9° | 120.9° |
| C12 | N14 | C15 | 119.9° | 119.6° |
| C5 | C6 | C7 | 121.8° | 120.0° |
| C6 | C5 | C4 | 119.0° | 120.2° |
| C6 | C5 | H2 | 120.5° | 119.9° |
| C5 | C6 | H3 | 119.1° | 120.0° |
| C6 | C7 | C9 | 120.2° | 120.1° |
| C6 | C7 | C8 | 118.8° | 119.8° |
| C7 | C6 | H3 | 119.1° | 120.0° |
| C7 | C9 | C16 | 122.2° | 120.1° |
| C9 | C7 | C8 | 120.9° | 120.1° |
| C9 | C16 | N14 | 121.2° | 120.5° |
| C9 | C16 | H13 | 119.4° | 119.7° |
| C5 | C4 | C3 | 119.5° | 120.2° |
| C5 | C4 | H1 | 120.3° | 119.9° |
| C4 | C5 | H2 | 120.5° | 119.9° |
| C16 | N14 | C15 | 117.2° | 119.5° |
| N14 | C16 | H13 | 119.4° | 119.7° |
| N14 | C15 | H6 | 109.5° | 109.5° |
| N14 | C15 | H7 | 109.5° | 109.6° |
| N14 | C15 | H8 | 109.5° | 109.5° |
| C7 | C8 | C3 | 119.7° | 119.8° |
| C7 | C8 | H4 | 120.2° | 120.1° |
| C4 | C3 | C8 | 121.1° | 120.0° |
| C4 | C3 | O2 | 121.7° | 120.0° |
| C3 | C4 | H1 | 120.2° | 119.9° |
| C8 | C3 | O2 | 117.2° | 120.0° |
| C3 | C8 | H4 | 120.2° | 120.1° |
| C3 | O2 | C1 | 118.9° | 117.0° |
| O2 | C1 | H9 | 109.5° | 109.5° |
| O2 | C1 | H10 | 109.4° | 109.5° |
| O2 | C1 | H11 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H8 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | O13 | 179.7° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.8° |
| C10 | C11 | C12 | N14 | 0.4° | 0.0° |
| C11 | C10 | C9 | C7 | 178.3° | 179.8° |
| C11 | C10 | C9 | C16 | 0.2° | 0.2° |
| C11 | C12 | O13 | N14 | 179.8° | 179.9° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C11 | C12 | N14 | C16 | 0.8° | 0.2° |
| C11 | C12 | N14 | C15 | 179.8° | 179.9° |
| C12 | C11 | C10 | H5 | 180.0° | 179.8° |
| O13 | C12 | N14 | C16 | 179.4° | 179.7° |
| O13 | C12 | N14 | C15 | 0.0° | 0.0° |
| O13 | C12 | C11 | H12 | 0.3° | 0.1° |
| C10 | C9 | C7 | C6 | 30.1° | 115.0° |
| C10 | C9 | C7 | C16 | 178.5° | 180.0° |
| C10 | C9 | C16 | N14 | 0.1° | 0.5° |
| C10 | C9 | C7 | C8 | 149.3° | 64.9° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C10 | C9 | C16 | H13 | 179.9° | 180.0° |
| C12 | N14 | C16 | C9 | 0.6° | 0.5° |
| C12 | N14 | C16 | C15 | 179.4° | 179.7° |
| C12 | N14 | C15 | H6 | 180.0° | 0.0° |
| C12 | N14 | C15 | H7 | 60.0° | 120.0° |
| C12 | N14 | C15 | H8 | 60.0° | 120.0° |
| N14 | C12 | C11 | H12 | 179.5° | 180.0° |
| C12 | N14 | C16 | H13 | 179.4° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C9 | 179.3° | 179.9° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.0° |
| C6 | C5 | C4 | H1 | 179.3° | 179.7° |
| C6 | C7 | C9 | C8 | 179.4° | 179.9° |
| C6 | C7 | C9 | C16 | 148.4° | 65.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C7 | C8 | C3 | 0.2° | 0.0° |
| C7 | C6 | C5 | H2 | 179.6° | 180.0° |
| C6 | C7 | C8 | H4 | 179.8° | 180.0° |
| C7 | C9 | C16 | N14 | 178.6° | 179.5° |
| C9 | C7 | C8 | C3 | 179.2° | 179.9° |
| C9 | C7 | C6 | H3 | 0.7° | 0.0° |
| C9 | C7 | C8 | H4 | 0.8° | 0.1° |
| C7 | C9 | C10 | H5 | 1.7° | 0.0° |
| C7 | C9 | C16 | H13 | 1.4° | 0.0° |
| C9 | C16 | N14 | H13 | 180.0° | 179.6° |
| C9 | C16 | N14 | C15 | 180.0° | 179.8° |
| C16 | C9 | C7 | C8 | 32.2° | 115.1° |
| C16 | C9 | C10 | H5 | 179.8° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 0.6° | 0.0° |
| C5 | C4 | C3 | O2 | 179.2° | 179.7° |
| C4 | C5 | C6 | H3 | 179.6° | 179.9° |
| C16 | N14 | C15 | H6 | 0.6° | 179.7° |
| C16 | N14 | C15 | H7 | 120.6° | 59.7° |
| C16 | N14 | C15 | H8 | 119.4° | 60.3° |
| N14 | C15 | H6 | H7 | 120.0° | 120.1° |
| N14 | C15 | H6 | H8 | 120.0° | 120.0° |
| N14 | C15 | H7 | H8 | 120.0° | 120.1° |
| C15 | N14 | C16 | H13 | 0.0° | 0.3° |
| C7 | C8 | C3 | C4 | 0.1° | 0.0° |
| C7 | C8 | C3 | H4 | 180.0° | 180.0° |
| C7 | C8 | C3 | O2 | 179.7° | 179.8° |
| C8 | C7 | C6 | H3 | 179.9° | 179.9° |
| C4 | C3 | C8 | O2 | 179.8° | 179.8° |
| C4 | C3 | O2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H2 | 179.2° | 180.0° |
| C4 | C3 | C8 | H4 | 179.9° | 180.0° |
| C8 | C3 | O2 | C1 | 179.9° | 179.7° |
| C8 | C3 | C4 | H1 | 179.4° | 179.8° |
| O2 | C3 | C4 | H1 | 0.8° | 0.0° |
| O2 | C3 | C8 | H4 | 0.3° | 0.2° |
| C3 | O2 | C1 | H9 | 180.0° | 180.0° |
| C3 | O2 | C1 | H10 | 60.0° | 60.0° |
| C3 | O2 | C1 | H11 | 60.0° | 60.1° |
| O2 | C1 | H9 | H10 | 120.0° | 120.0° |
| O2 | C1 | H9 | H11 | 120.0° | 120.0° |
| O2 | C1 | H10 | H11 | 120.0° | 120.1° |
| H1 | C4 | C5 | H2 | 0.7° | 0.3° |
| H2 | C5 | C6 | H3 | 0.4° | 0.1° |
| H5 | C10 | C11 | H12 | 0.0° | 0.2° |
| H6 | C15 | H7 | H8 | 120.0° | 119.9° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
