N3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | doub | 1.22Å | 1.23Å | |
| C12 | N1 | sing | 1.34Å | 1.37Å | |
| C12 | C11 | sing | 1.42Å | 1.42Å | |
| N1 | C13 | sing | 1.38Å | 1.39Å | |
| C11 | C10 | doub | 1.37Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C18 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.48Å | 1.50Å | |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | N | sing | 1.35Å | 1.33Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C8 | sing | 1.47Å | 1.46Å | |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | F | sing | 1.35Å | 1.35Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| O1 | C7 | sing | 1.43Å | 1.44Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | N1 | 120.1° | 119.1° |
| O3 | C12 | C11 | 123.8° | 119.2° |
| N1 | C12 | C11 | 115.9° | 121.7° |
| C12 | N1 | C13 | 124.5° | 121.2° |
| C12 | N1 | H1 | 117.8° | 119.4° |
| C12 | C11 | C10 | 123.9° | 120.1° |
| C12 | C11 | H11 | 118.1° | 119.9° |
| N1 | C13 | C14 | 120.1° | 120.8° |
| N1 | C13 | C18 | 119.3° | 119.7° |
| C13 | N1 | H1 | 117.8° | 119.4° |
| C11 | C10 | C18 | 118.5° | 118.4° |
| C11 | C10 | C9 | 118.2° | 120.8° |
| C10 | C11 | H11 | 118.0° | 120.0° |
| C14 | C13 | C18 | 120.6° | 119.5° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | H10 | 120.0° | 120.0° |
| C13 | C18 | C10 | 117.8° | 119.0° |
| C13 | C18 | C17 | 116.4° | 119.9° |
| C14 | C15 | C16 | 120.5° | 120.7° |
| C14 | C15 | H8 | 119.7° | 119.7° |
| C15 | C14 | H10 | 120.0° | 120.0° |
| C18 | C10 | C9 | 123.2° | 120.8° |
| C10 | C18 | C17 | 125.8° | 121.0° |
| C10 | C9 | O2 | 121.4° | 120.0° |
| C10 | C9 | N | 116.6° | 120.0° |
| C18 | C17 | C16 | 123.8° | 119.5° |
| C18 | C17 | F | 118.2° | 120.2° |
| O2 | C9 | N | 122.0° | 120.0° |
| C9 | N | C8 | 122.1° | 120.0° |
| C9 | N | H12 | 119.0° | 120.0° |
| C15 | C16 | C17 | 118.5° | 120.4° |
| C16 | C15 | H8 | 119.7° | 119.6° |
| C15 | C16 | H9 | 120.8° | 119.8° |
| N | C8 | C7 | 112.3° | 109.5° |
| N | C8 | H6 | 108.8° | 109.4° |
| N | C8 | H7 | 108.7° | 109.5° |
| C8 | N | H12 | 118.9° | 120.0° |
| C16 | C17 | F | 118.0° | 120.2° |
| C17 | C16 | H9 | 120.7° | 119.8° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.2° |
| C5 | C4 | H2 | 119.7° | 119.9° |
| C4 | C5 | H3 | 120.2° | 120.0° |
| C5 | C6 | O1 | 124.5° | 120.1° |
| C5 | C6 | C1 | 119.9° | 119.9° |
| C6 | C5 | H3 | 120.2° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.2° |
| C3 | C4 | H2 | 119.7° | 119.9° |
| C4 | C3 | H16 | 119.8° | 119.9° |
| C8 | C7 | O1 | 107.5° | 109.5° |
| C8 | C7 | H4 | 109.9° | 109.5° |
| C8 | C7 | H5 | 109.9° | 109.5° |
| C7 | C8 | H6 | 108.7° | 109.5° |
| C7 | C8 | H7 | 108.8° | 109.5° |
| C6 | O1 | C7 | 118.9° | 117.0° |
| O1 | C6 | C1 | 115.6° | 120.0° |
| O1 | C7 | H4 | 110.0° | 109.5° |
| O1 | C7 | H5 | 110.0° | 109.5° |
| C6 | C1 | C2 | 119.8° | 119.8° |
| C6 | C1 | O | 115.2° | 120.1° |
| C3 | C2 | C1 | 119.5° | 120.0° |
| C2 | C3 | H16 | 119.7° | 119.9° |
| C3 | C2 | H17 | 120.2° | 120.0° |
| C2 | C1 | O | 124.9° | 120.1° |
| C1 | C2 | H17 | 120.3° | 120.0° |
| C1 | O | C | 118.1° | 117.0° |
| O | C | H13 | 109.5° | 109.4° |
| O | C | H14 | 109.5° | 109.5° |
| O | C | H15 | 109.4° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | N1 | C11 | 175.9° | 180.0° |
| O3 | C12 | N1 | C13 | 172.9° | 180.0° |
| O3 | C12 | C11 | C10 | 173.2° | 179.4° |
| O3 | C12 | N1 | H1 | 7.1° | 0.3° |
| O3 | C12 | C11 | H11 | 6.8° | 0.0° |
| C12 | N1 | C13 | H1 | 180.0° | 179.8° |
| N1 | C12 | C11 | C10 | 2.5° | 0.5° |
| C12 | N1 | C13 | C14 | 179.5° | 179.8° |
| C12 | N1 | C13 | C18 | 0.0° | 0.3° |
| N1 | C12 | C11 | H11 | 177.5° | 180.0° |
| C11 | C12 | N1 | C13 | 3.0° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.5° |
| C12 | C11 | C10 | C18 | 0.8° | 0.7° |
| C12 | C11 | C10 | C9 | 174.8° | 179.7° |
| C11 | C12 | N1 | H1 | 177.0° | 179.8° |
| N1 | C13 | C14 | C18 | 179.4° | 179.9° |
| N1 | C13 | C14 | C15 | 177.9° | 180.0° |
| N1 | C13 | C18 | C10 | 3.5° | 0.1° |
| N1 | C13 | C18 | C17 | 176.3° | 180.0° |
| N1 | C13 | C14 | H10 | 2.1° | 0.1° |
| C11 | C10 | C18 | C13 | 3.9° | 0.4° |
| C11 | C10 | C18 | C9 | 175.4° | 179.6° |
| C11 | C10 | C18 | C17 | 175.9° | 179.5° |
| C11 | C10 | C9 | O2 | 100.9° | 101.1° |
| C11 | C10 | C9 | N | 81.6° | 78.9° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C14 | C13 | C18 | C10 | 177.0° | 180.0° |
| C14 | C13 | C18 | C17 | 3.1° | 0.1° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C14 | C13 | N1 | H1 | 0.5° | 0.1° |
| C13 | C14 | C15 | H8 | 179.2° | 179.9° |
| C18 | C13 | C14 | C15 | 1.6° | 0.1° |
| C13 | C18 | C10 | C17 | 179.8° | 179.9° |
| C13 | C18 | C10 | C9 | 171.5° | 180.0° |
| C13 | C18 | C17 | C16 | 2.5° | 0.0° |
| C13 | C18 | C17 | F | 177.9° | 180.0° |
| C18 | C13 | N1 | H1 | 180.0° | 179.9° |
| C18 | C13 | C14 | H10 | 178.4° | 179.9° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.4° | 0.0° |
| C14 | C15 | C16 | H9 | 178.6° | 180.0° |
| C18 | C10 | C9 | O2 | 74.6° | 78.5° |
| C18 | C10 | C9 | N | 103.0° | 101.5° |
| C10 | C18 | C17 | C16 | 177.6° | 179.9° |
| C10 | C18 | C17 | F | 1.9° | 0.0° |
| C18 | C10 | C11 | H11 | 179.2° | 179.8° |
| C9 | C10 | C18 | C17 | 8.6° | 0.0° |
| C10 | C9 | O2 | N | 177.4° | 180.0° |
| C10 | C9 | N | C8 | 169.3° | 174.6° |
| C9 | C10 | C11 | H11 | 5.2° | 0.3° |
| C10 | C9 | N | H12 | 10.7° | 5.4° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C18 | C17 | C16 | F | 179.5° | 180.0° |
| C18 | C17 | C16 | H9 | 179.7° | 180.0° |
| O2 | C9 | N | C8 | 8.3° | 5.4° |
| O2 | C9 | N | H12 | 171.7° | 174.6° |
| C9 | N | C8 | H12 | 180.0° | 180.0° |
| C9 | N | C8 | C7 | 161.5° | 180.0° |
| C9 | N | C8 | H6 | 78.1° | 60.0° |
| C9 | N | C8 | H7 | 41.0° | 60.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | F | 179.8° | 180.0° |
| C16 | C15 | C14 | H10 | 179.2° | 180.0° |
| N | C8 | C7 | H6 | 120.4° | 119.9° |
| N | C8 | C7 | H7 | 120.4° | 120.0° |
| N | C8 | C7 | O1 | 29.8° | 65.0° |
| N | C8 | C7 | H4 | 149.6° | 175.0° |
| N | C8 | C7 | H5 | 89.9° | 55.0° |
| N | C8 | H6 | H7 | 118.7° | 120.0° |
| C17 | C16 | C15 | H8 | 178.6° | 180.0° |
| F | C17 | C16 | H9 | 0.2° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C6 | O1 | 177.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.1° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | H16 | 179.6° | 179.7° |
| C6 | C5 | C4 | C3 | 0.9° | 0.0° |
| C5 | C6 | O1 | C1 | 177.7° | 179.9° |
| C5 | C6 | O1 | C7 | 30.0° | 0.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C5 | C6 | C1 | O | 177.8° | 180.0° |
| C6 | C5 | C4 | H2 | 179.1° | 179.8° |
| C4 | C3 | C2 | H16 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | C4 | C5 | H3 | 179.1° | 179.9° |
| C4 | C3 | C2 | H17 | 179.5° | 180.0° |
| C8 | C7 | O1 | C6 | 174.3° | 180.0° |
| C8 | C7 | O1 | H4 | 119.7° | 120.0° |
| C8 | C7 | O1 | H5 | 119.7° | 120.0° |
| C8 | C7 | H4 | H5 | 120.9° | 120.0° |
| C7 | C8 | H6 | H7 | 118.7° | 120.0° |
| C7 | C8 | N | H12 | 18.5° | 0.0° |
| O1 | C6 | C1 | C2 | 178.0° | 180.0° |
| O1 | C6 | C1 | O | 0.0° | 0.1° |
| O1 | C6 | C5 | H3 | 3.0° | 0.1° |
| C6 | O1 | C7 | H4 | 66.0° | 60.0° |
| C6 | O1 | C7 | H5 | 54.6° | 60.0° |
| C7 | O1 | C6 | C1 | 152.3° | 179.9° |
| O1 | C7 | H4 | H5 | 120.9° | 120.0° |
| O1 | C7 | C8 | H6 | 90.6° | 175.1° |
| O1 | C7 | C8 | H7 | 150.3° | 55.1° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C6 | C1 | C2 | O | 177.9° | 179.9° |
| C6 | C1 | O | C | 171.4° | 180.0° |
| C1 | C6 | C5 | H3 | 179.4° | 180.0° |
| C6 | C1 | C2 | H17 | 179.3° | 179.9° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C3 | C2 | C1 | O | 177.1° | 180.0° |
| C2 | C3 | C4 | H2 | 179.6° | 179.8° |
| C2 | C1 | O | C | 6.6° | 0.0° |
| C1 | C2 | C3 | H16 | 179.5° | 179.7° |
| C1 | O | C | H13 | 180.0° | 180.0° |
| C1 | O | C | H14 | 60.0° | 60.0° |
| C1 | O | C | H15 | 60.0° | 60.0° |
| O | C1 | C2 | H17 | 2.9° | 0.0° |
| O | C | H13 | H14 | 120.0° | 120.0° |
| O | C | H13 | H15 | 120.0° | 120.0° |
| O | C | H14 | H15 | 120.0° | 120.0° |
| H2 | C4 | C5 | H3 | 0.9° | 0.3° |
| H2 | C4 | C3 | H16 | 0.4° | 0.0° |
| H4 | C7 | C8 | H6 | 29.1° | 55.0° |
| H4 | C7 | C8 | H7 | 90.0° | 65.0° |
| H5 | C7 | C8 | H6 | 149.7° | 64.9° |
| H5 | C7 | C8 | H7 | 30.5° | 175.0° |
| H6 | C8 | N | H12 | 101.9° | 120.0° |
| H7 | C8 | N | H12 | 139.0° | 120.0° |
| H8 | C15 | C16 | H9 | 1.5° | 0.1° |
| H8 | C15 | C14 | H10 | 0.8° | 0.1° |
| H13 | C | H14 | H15 | 120.0° | 120.1° |
| H16 | C3 | C2 | H17 | 0.5° | 0.3° |
