3NB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| O10 | C4 | sing | 1.36Å | 1.37Å | |
| O11 | C1 | doub | 1.21Å | 1.19Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.36Å | Aromatic |
| O9 | C5 | sing | 1.36Å | 1.34Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.45Å | |
| C1 | C12 | sing | 1.51Å | 1.49Å | |
| C2 | C7 | doub | 1.40Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | O8 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| O8 | H18 | sing | 0.97Å | 0.95Å | |
| O9 | H19 | sing | 0.97Å | 0.95Å | |
| O10 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 109.7° | 109.5° |
| C17 | C18 | H3 | 109.5° | 109.5° |
| C17 | C18 | H4 | 109.4° | 109.5° |
| C17 | C18 | H5 | 109.4° | 109.5° |
| C18 | C17 | H6 | 109.4° | 109.5° |
| C18 | C17 | H7 | 109.4° | 109.5° |
| O10 | C4 | C3 | 123.5° | 120.0° |
| O10 | C4 | C5 | 118.3° | 120.0° |
| C4 | O10 | H20 | 109.5° | 114.0° |
| O11 | C1 | C2 | 113.0° | 120.0° |
| O11 | C1 | C12 | 120.9° | 120.0° |
| C17 | C16 | C15 | 114.4° | 109.5° |
| C17 | C16 | H1 | 108.2° | 109.4° |
| C17 | C16 | H2 | 108.2° | 109.5° |
| C16 | C17 | H6 | 109.4° | 109.5° |
| C16 | C17 | H7 | 109.4° | 109.4° |
| C16 | C15 | C14 | 106.0° | 109.5° |
| C15 | C16 | H1 | 108.2° | 109.4° |
| C15 | C16 | H2 | 108.2° | 109.6° |
| C16 | C15 | H12 | 110.3° | 109.4° |
| C16 | C15 | H13 | 110.3° | 109.6° |
| C3 | C4 | C5 | 118.2° | 120.0° |
| C4 | C3 | C2 | 118.8° | 119.9° |
| C4 | C3 | H16 | 120.6° | 120.0° |
| C4 | C5 | O9 | 111.8° | 119.9° |
| C4 | C5 | C6 | 123.6° | 120.2° |
| C3 | C2 | C1 | 115.2° | 120.1° |
| C3 | C2 | C7 | 123.2° | 119.8° |
| C2 | C3 | H16 | 120.6° | 120.1° |
| O9 | C5 | C6 | 124.6° | 120.0° |
| C5 | O9 | H19 | 109.5° | 113.9° |
| C5 | C6 | C7 | 117.1° | 120.1° |
| C5 | C6 | O8 | 124.6° | 119.9° |
| C2 | C1 | C12 | 126.1° | 120.0° |
| C1 | C2 | C7 | 121.5° | 120.1° |
| C1 | C12 | C13 | 108.6° | 109.4° |
| C1 | C12 | H14 | 109.7° | 109.4° |
| C1 | C12 | H15 | 109.7° | 109.5° |
| C2 | C7 | C6 | 119.1° | 119.9° |
| C2 | C7 | H17 | 120.5° | 120.0° |
| C15 | C14 | C13 | 110.5° | 109.5° |
| C15 | C14 | H8 | 109.2° | 109.5° |
| C15 | C14 | H9 | 109.2° | 109.4° |
| C14 | C15 | H12 | 110.3° | 109.4° |
| C14 | C15 | H13 | 110.4° | 109.5° |
| C14 | C13 | C12 | 110.6° | 109.4° |
| C13 | C14 | H8 | 109.2° | 109.5° |
| C13 | C14 | H9 | 109.2° | 109.5° |
| C14 | C13 | H10 | 109.2° | 109.5° |
| C14 | C13 | H11 | 109.2° | 109.5° |
| C7 | C6 | O8 | 118.3° | 120.0° |
| C6 | C7 | H17 | 120.4° | 120.1° |
| C6 | O8 | H18 | 109.5° | 114.0° |
| C12 | C13 | H10 | 109.2° | 109.5° |
| C12 | C13 | H11 | 109.2° | 109.5° |
| C13 | C12 | H14 | 109.7° | 109.5° |
| C13 | C12 | H15 | 109.7° | 109.5° |
| H1 | C16 | H2 | 109.5° | 109.5° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H3 | C18 | H5 | 109.5° | 109.5° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H6 | 120.0° | 120.0° |
| C18 | C17 | C16 | H7 | 120.0° | 120.0° |
| C18 | C17 | C16 | C15 | 165.3° | 180.0° |
| C18 | C17 | C16 | H1 | 44.5° | 60.0° |
| C18 | C17 | C16 | H2 | 74.0° | 59.9° |
| C17 | C18 | H3 | H4 | 120.0° | 120.0° |
| C17 | C18 | H3 | H5 | 120.0° | 120.0° |
| C17 | C18 | H4 | H5 | 120.0° | 120.0° |
| C18 | C17 | H6 | H7 | 119.9° | 120.0° |
| O10 | C4 | C3 | C5 | 180.0° | 179.9° |
| O10 | C4 | C3 | C2 | 179.1° | 180.0° |
| O10 | C4 | C5 | O9 | 0.5° | 0.0° |
| O10 | C4 | C5 | C6 | 179.6° | 180.0° |
| O10 | C4 | C3 | H16 | 0.8° | 0.0° |
| O11 | C1 | C2 | C3 | 54.3° | 179.7° |
| O11 | C1 | C2 | C12 | 178.4° | 180.0° |
| O11 | C1 | C2 | C7 | 121.4° | 0.1° |
| O11 | C1 | C12 | C13 | 34.0° | 0.0° |
| O11 | C1 | C12 | H14 | 85.9° | 120.0° |
| O11 | C1 | C12 | H15 | 153.9° | 120.0° |
| C17 | C16 | C15 | H1 | 120.7° | 119.9° |
| C17 | C16 | C15 | H2 | 120.7° | 120.1° |
| C17 | C16 | C15 | C14 | 141.3° | 180.0° |
| C17 | C16 | H1 | H2 | 117.8° | 120.0° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | H4 | 60.0° | 60.0° |
| C16 | C17 | C18 | H5 | 60.0° | 60.0° |
| C16 | C17 | H6 | H7 | 119.9° | 120.0° |
| C17 | C16 | C15 | H12 | 99.2° | 60.1° |
| C17 | C16 | C15 | H13 | 21.9° | 59.9° |
| C16 | C15 | C14 | H12 | 119.4° | 119.9° |
| C16 | C15 | C14 | H13 | 119.5° | 120.1° |
| C16 | C15 | C14 | C13 | 154.7° | 180.0° |
| C15 | C16 | H1 | H2 | 117.7° | 120.1° |
| C15 | C16 | C17 | H6 | 74.7° | 59.9° |
| C15 | C16 | C17 | H7 | 45.2° | 60.0° |
| C16 | C15 | C14 | H8 | 85.1° | 60.0° |
| C16 | C15 | C14 | H9 | 34.6° | 60.0° |
| C16 | C15 | H12 | H13 | 121.6° | 120.1° |
| C4 | C3 | C2 | H16 | 180.0° | 180.0° |
| C3 | C4 | C5 | O9 | 179.5° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | C1 | 177.8° | 180.0° |
| C4 | C3 | C2 | C7 | 2.1° | 0.3° |
| C3 | C4 | O10 | H20 | 180.0° | 90.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C4 | C5 | O9 | C6 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.3° |
| C4 | C5 | C6 | O8 | 179.2° | 180.0° |
| C5 | C4 | C3 | H16 | 179.2° | 180.0° |
| C4 | C5 | O9 | H19 | 180.0° | 90.0° |
| C5 | C4 | O10 | H20 | 0.0° | 90.0° |
| C3 | C2 | C1 | C7 | 175.7° | 179.7° |
| C3 | C2 | C1 | C12 | 127.3° | 0.3° |
| C3 | C2 | C7 | C6 | 2.8° | 0.6° |
| C3 | C2 | C7 | H17 | 177.2° | 179.7° |
| O9 | C5 | C6 | C7 | 179.9° | 179.7° |
| O9 | C5 | C6 | O8 | 1.7° | 0.0° |
| C5 | C6 | C7 | C2 | 2.2° | 0.6° |
| C5 | C6 | C7 | O8 | 178.3° | 179.7° |
| C5 | C6 | C7 | H17 | 177.9° | 179.7° |
| C5 | C6 | O8 | H18 | 180.0° | 90.0° |
| C6 | C5 | O9 | H19 | 0.9° | 90.0° |
| C1 | C2 | C7 | C6 | 178.2° | 179.7° |
| C2 | C1 | C12 | C13 | 144.3° | 180.0° |
| C2 | C1 | C12 | H14 | 95.8° | 60.0° |
| C2 | C1 | C12 | H15 | 24.4° | 60.0° |
| C1 | C2 | C3 | H16 | 2.2° | 0.0° |
| C1 | C2 | C7 | H17 | 1.9° | 0.0° |
| C12 | C1 | C2 | C7 | 57.0° | 180.0° |
| C1 | C12 | C13 | C14 | 99.4° | 180.0° |
| C1 | C12 | C13 | H14 | 119.9° | 120.0° |
| C1 | C12 | C13 | H15 | 119.9° | 119.9° |
| C1 | C12 | C13 | H10 | 20.7° | 60.0° |
| C1 | C12 | C13 | H11 | 140.4° | 60.1° |
| C1 | C12 | H14 | H15 | 120.4° | 120.0° |
| C2 | C7 | C6 | H17 | 180.0° | 179.6° |
| C2 | C7 | C6 | O8 | 179.6° | 179.7° |
| C7 | C2 | C3 | H16 | 177.9° | 179.7° |
| C15 | C14 | C13 | H8 | 120.2° | 120.0° |
| C15 | C14 | C13 | H9 | 120.1° | 120.0° |
| C15 | C14 | C13 | C12 | 175.4° | 180.0° |
| C14 | C15 | C16 | H1 | 20.6° | 60.1° |
| C14 | C15 | C16 | H2 | 97.9° | 59.9° |
| C15 | C14 | H8 | H9 | 119.5° | 120.0° |
| C15 | C14 | C13 | H10 | 55.3° | 60.0° |
| C15 | C14 | C13 | H11 | 64.4° | 60.0° |
| C14 | C15 | H12 | H13 | 121.6° | 120.0° |
| C14 | C13 | C12 | H10 | 120.2° | 120.0° |
| C14 | C13 | C12 | H11 | 120.2° | 120.0° |
| C13 | C14 | H8 | H9 | 119.5° | 120.0° |
| C14 | C13 | H10 | H11 | 119.5° | 120.0° |
| C13 | C14 | C15 | H12 | 35.3° | 60.0° |
| C13 | C14 | C15 | H13 | 85.8° | 59.9° |
| C14 | C13 | C12 | H14 | 20.5° | 60.0° |
| C14 | C13 | C12 | H15 | 140.7° | 60.0° |
| C7 | C6 | O8 | H18 | 1.8° | 89.7° |
| O8 | C6 | C7 | H17 | 0.4° | 0.0° |
| C12 | C13 | C14 | H8 | 64.4° | 60.0° |
| C12 | C13 | C14 | H9 | 55.3° | 60.0° |
| C12 | C13 | H10 | H11 | 119.4° | 120.0° |
| C13 | C12 | H14 | H15 | 120.4° | 120.1° |
| H1 | C16 | C17 | H6 | 164.6° | 60.0° |
| H1 | C16 | C17 | H7 | 75.5° | 180.0° |
| H1 | C16 | C15 | H12 | 140.0° | NaN° |
| H1 | C16 | C15 | H13 | 98.8° | 60.0° |
| H2 | C16 | C17 | H6 | 46.0° | 179.9° |
| H2 | C16 | C17 | H7 | 165.9° | 60.1° |
| H2 | C16 | C15 | H12 | 21.5° | 60.0° |
| H2 | C16 | C15 | H13 | 142.6° | 180.0° |
| H3 | C18 | H4 | H5 | 120.0° | 120.0° |
| H3 | C18 | C17 | H6 | 60.0° | 60.0° |
| H3 | C18 | C17 | H7 | 59.9° | 60.0° |
| H4 | C18 | C17 | H6 | 60.0° | 180.0° |
| H4 | C18 | C17 | H7 | 179.9° | 60.0° |
| H5 | C18 | C17 | H6 | NaN° | 60.0° |
| H5 | C18 | C17 | H7 | 60.1° | 180.0° |
| H8 | C14 | C13 | H10 | 175.4° | 60.0° |
| H8 | C14 | C13 | H11 | 55.8° | 180.0° |
| H8 | C14 | C15 | H12 | 155.5° | 60.0° |
| H8 | C14 | C15 | H13 | 34.4° | 179.9° |
| H9 | C14 | C13 | H10 | 64.9° | NaN° |
| H9 | C14 | C13 | H11 | 175.4° | 60.0° |
| H9 | C14 | C15 | H12 | 84.9° | 180.0° |
| H9 | C14 | C15 | H13 | 154.0° | 60.1° |
| H10 | C13 | C12 | H14 | 140.6° | 180.0° |
| H10 | C13 | C12 | H15 | 99.2° | 59.9° |
| H11 | C13 | C12 | H14 | 99.7° | 59.9° |
| H11 | C13 | C12 | H15 | 20.5° | 180.0° |
