NJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| O2 | C15 | doub | 1.21Å | 1.24Å | |
| C15 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C14 | sing | 1.46Å | 1.47Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C18 | N2 | sing | 1.47Å | 1.47Å | |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C10 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C10 | O1 | doub | 1.21Å | 1.22Å | |
| C10 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| N1 | C4 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | CL1 | sing | 1.74Å | 1.74Å | |
| C16 | CL2 | sing | 1.80Å | 1.84Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | O2 | 116.7° | 120.0° |
| C16 | C15 | N3 | 120.9° | 120.0° |
| C15 | C16 | CL2 | 104.5° | 109.5° |
| C15 | C16 | H20 | 110.7° | 109.5° |
| C15 | C16 | H21 | 110.7° | 109.5° |
| O2 | C15 | N3 | 122.3° | 120.0° |
| C15 | N3 | C14 | 122.1° | 120.0° |
| C15 | N3 | H19 | 118.9° | 120.0° |
| N3 | C14 | C13 | 116.2° | 109.5° |
| N3 | C14 | H17 | 107.8° | 109.4° |
| N3 | C14 | H18 | 107.8° | 109.5° |
| C14 | N3 | H19 | 119.0° | 120.0° |
| C17 | C18 | N2 | 110.3° | 108.8° |
| C18 | C17 | C13 | 112.3° | 109.3° |
| C18 | C17 | H22 | 108.7° | 109.5° |
| C18 | C17 | H23 | 108.8° | 109.5° |
| C17 | C18 | H24 | 109.3° | 109.6° |
| C17 | C18 | H25 | 109.2° | 109.6° |
| C18 | N2 | C11 | 111.3° | 118.7° |
| C18 | N2 | C10 | 127.8° | 120.6° |
| N2 | C18 | H24 | 109.2° | 109.5° |
| N2 | C18 | H25 | 109.3° | 109.6° |
| C17 | C13 | C12 | 109.8° | 109.5° |
| C17 | C13 | C14 | 111.0° | 109.5° |
| C17 | C13 | H16 | 108.8° | 109.5° |
| C13 | C17 | H22 | 108.8° | 109.5° |
| C13 | C17 | H23 | 108.8° | 109.5° |
| C12 | C13 | C14 | 109.5° | 109.5° |
| C13 | C12 | C11 | 112.4° | 109.3° |
| C13 | C12 | H14 | 108.7° | 109.5° |
| C13 | C12 | H15 | 108.7° | 109.5° |
| C12 | C13 | H16 | 108.8° | 109.4° |
| C14 | C13 | H16 | 108.9° | 109.5° |
| C13 | C14 | H17 | 107.8° | 109.5° |
| C13 | C14 | H18 | 107.8° | 109.5° |
| C12 | C11 | N2 | 110.2° | 108.8° |
| C12 | C11 | H12 | 109.3° | 109.6° |
| C12 | C11 | H13 | 109.3° | 109.6° |
| C11 | C12 | H14 | 108.8° | 109.5° |
| C11 | C12 | H15 | 108.7° | 109.5° |
| C11 | N2 | C10 | 120.8° | 120.7° |
| N2 | C11 | H12 | 109.3° | 109.6° |
| N2 | C11 | H13 | 109.3° | 109.6° |
| N2 | C10 | O1 | 120.5° | 119.9° |
| N2 | C10 | C2 | 121.8° | 120.0° |
| C1 | C2 | C10 | 108.4° | 109.5° |
| C1 | C2 | N1 | 110.2° | 109.5° |
| C1 | C2 | C3 | 108.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| O1 | C10 | C2 | 117.7° | 120.0° |
| C10 | C2 | N1 | 113.4° | 109.4° |
| C10 | C2 | C3 | 109.0° | 109.4° |
| N1 | C2 | C3 | 106.9° | 109.5° |
| C2 | N1 | C4 | 127.2° | 120.0° |
| C2 | N1 | H10 | 104.8° | 120.0° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| N1 | C4 | C5 | 118.6° | 120.1° |
| N1 | C4 | C9 | 122.9° | 120.1° |
| C4 | N1 | H10 | 104.9° | 120.0° |
| C5 | C4 | C9 | 118.5° | 119.9° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C4 | C9 | C8 | 120.5° | 119.9° |
| C4 | C9 | H11 | 119.7° | 120.0° |
| C5 | C6 | C7 | 119.3° | 120.1° |
| C6 | C5 | H7 | 119.5° | 120.0° |
| C5 | C6 | H8 | 120.3° | 120.0° |
| C9 | C8 | C7 | 119.6° | 120.1° |
| C9 | C8 | H9 | 120.2° | 120.0° |
| C8 | C9 | H11 | 119.8° | 120.1° |
| C6 | C7 | C8 | 121.0° | 120.1° |
| C6 | C7 | CL1 | 119.9° | 120.0° |
| C7 | C6 | H8 | 120.3° | 119.9° |
| C8 | C7 | CL1 | 119.1° | 120.0° |
| C7 | C8 | H9 | 120.2° | 119.9° |
| CL2 | C16 | H20 | 110.7° | 109.4° |
| CL2 | C16 | H21 | 110.7° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.4° | 109.7° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.4° |
| H22 | C17 | H23 | 109.5° | 109.6° |
| H24 | C18 | H25 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | O2 | N3 | 177.6° | 180.0° |
| C16 | C15 | N3 | C14 | 177.4° | 180.0° |
| C15 | C16 | CL2 | H20 | 119.2° | 120.0° |
| C15 | C16 | CL2 | H21 | 119.2° | 120.0° |
| C16 | C15 | N3 | H19 | 2.6° | 0.1° |
| C15 | C16 | H20 | H21 | 122.3° | 120.0° |
| O2 | C15 | N3 | C14 | 0.2° | 0.0° |
| O2 | C15 | C16 | CL2 | 63.5° | 0.0° |
| O2 | C15 | N3 | H19 | 179.9° | 180.0° |
| O2 | C15 | C16 | H20 | 55.7° | 120.0° |
| O2 | C15 | C16 | H21 | 177.3° | 120.0° |
| C15 | N3 | C14 | H19 | 180.0° | 179.9° |
| C15 | N3 | C14 | C13 | 115.0° | 180.0° |
| N3 | C15 | C16 | CL2 | 114.2° | 180.0° |
| C15 | N3 | C14 | H17 | 124.0° | 60.0° |
| C15 | N3 | C14 | H18 | 6.0° | 59.9° |
| N3 | C15 | C16 | H20 | 126.6° | 60.0° |
| N3 | C15 | C16 | H21 | 5.0° | 59.9° |
| N3 | C14 | C13 | C17 | 78.0° | 175.0° |
| N3 | C14 | C13 | C12 | 160.6° | 64.9° |
| N3 | C14 | C13 | H17 | 121.0° | 120.0° |
| N3 | C14 | C13 | H18 | 120.9° | 120.0° |
| N3 | C14 | C13 | H16 | 41.8° | 55.0° |
| N3 | C14 | H17 | H18 | 116.9° | 120.0° |
| C17 | C18 | N2 | H24 | 120.1° | 119.8° |
| C17 | C18 | N2 | H25 | 120.1° | 119.8° |
| C18 | C17 | C13 | H22 | 120.4° | 119.9° |
| C18 | C17 | C13 | H23 | 120.4° | 120.0° |
| C18 | C17 | C13 | C12 | 50.6° | 61.4° |
| C18 | C17 | C13 | C14 | 171.8° | 178.6° |
| C17 | C18 | N2 | C11 | 60.6° | 53.6° |
| C17 | C18 | N2 | C10 | 121.2° | 126.3° |
| C18 | C17 | C13 | H16 | 68.4° | 58.6° |
| C18 | C17 | H22 | H23 | 118.7° | 120.1° |
| C17 | C18 | H24 | H25 | 119.6° | 120.4° |
| N2 | C18 | C17 | C13 | 55.8° | 54.7° |
| C18 | N2 | C11 | C12 | 60.5° | 53.6° |
| C18 | N2 | C11 | C10 | 178.4° | 180.0° |
| C18 | N2 | C10 | O1 | 174.2° | 174.2° |
| C18 | N2 | C10 | C2 | 6.1° | 5.7° |
| C18 | N2 | C11 | H12 | 179.3° | 66.2° |
| C18 | N2 | C11 | H13 | 59.6° | 173.4° |
| N2 | C18 | C17 | H22 | 64.6° | 174.6° |
| N2 | C18 | C17 | H23 | 176.2° | 65.3° |
| N2 | C18 | H24 | H25 | 119.6° | 120.3° |
| C17 | C13 | C12 | C14 | 122.1° | 120.0° |
| C17 | C13 | C12 | H16 | 119.0° | 120.0° |
| C17 | C13 | C14 | H16 | 119.8° | 120.0° |
| C17 | C13 | C12 | C11 | 50.8° | 61.4° |
| C17 | C13 | C12 | H14 | 69.7° | 178.7° |
| C17 | C13 | C12 | H15 | 171.2° | 58.6° |
| C17 | C13 | C14 | H17 | 43.0° | 65.0° |
| C17 | C13 | C14 | H18 | 161.0° | 55.0° |
| C13 | C17 | H22 | H23 | 118.7° | 120.1° |
| C13 | C17 | C18 | H24 | 64.3° | 174.4° |
| C13 | C17 | C18 | H25 | 175.9° | 65.2° |
| C12 | C13 | C14 | H16 | 118.9° | 120.0° |
| C13 | C12 | C11 | H14 | 120.4° | 119.9° |
| C13 | C12 | C11 | H15 | 120.5° | 120.0° |
| C13 | C12 | C11 | N2 | 56.0° | 54.7° |
| C13 | C12 | C11 | H12 | 176.1° | 65.1° |
| C13 | C12 | C11 | H13 | 64.2° | 174.4° |
| C13 | C12 | H14 | H15 | 118.6° | 120.1° |
| C12 | C13 | C14 | H17 | 78.4° | 55.0° |
| C12 | C13 | C14 | H18 | 39.7° | 175.0° |
| C12 | C13 | C17 | H22 | 69.8° | 178.7° |
| C12 | C13 | C17 | H23 | 171.1° | 58.6° |
| C14 | C13 | C12 | C11 | 172.9° | 178.6° |
| C14 | C13 | C12 | H14 | 52.4° | 58.7° |
| C14 | C13 | C12 | H15 | 66.7° | 61.4° |
| C13 | C14 | H17 | H18 | 116.9° | 120.0° |
| C13 | C14 | N3 | H19 | 65.0° | 0.0° |
| C14 | C13 | C17 | H22 | 51.4° | 58.7° |
| C14 | C13 | C17 | H23 | 67.8° | 61.4° |
| C12 | C11 | N2 | H12 | 120.1° | 119.8° |
| C12 | C11 | N2 | H13 | 120.1° | 119.8° |
| C12 | C11 | N2 | C10 | 121.1° | 126.4° |
| C12 | C11 | H12 | H13 | 119.7° | 120.4° |
| C11 | C12 | H14 | H15 | 118.6° | 120.1° |
| C11 | C12 | C13 | H16 | 68.2° | 58.6° |
| C11 | N2 | C10 | O1 | 3.9° | 5.8° |
| C11 | N2 | C10 | C2 | 175.8° | 174.2° |
| N2 | C11 | H12 | H13 | 119.7° | 120.3° |
| N2 | C11 | C12 | H14 | 64.5° | 174.6° |
| N2 | C11 | C12 | H15 | 176.4° | 65.3° |
| C11 | N2 | C18 | H24 | 59.6° | 173.4° |
| C11 | N2 | C18 | H25 | 179.3° | 66.2° |
| N2 | C10 | C2 | C1 | 72.9° | 75.6° |
| N2 | C10 | O1 | C2 | 179.7° | 180.0° |
| N2 | C10 | C2 | N1 | 49.8° | 44.4° |
| N2 | C10 | C2 | C3 | 168.8° | 164.4° |
| C10 | N2 | C11 | H12 | 0.9° | 113.9° |
| C10 | N2 | C11 | H13 | 118.8° | 6.5° |
| C10 | N2 | C18 | H24 | 118.7° | 6.6° |
| C10 | N2 | C18 | H25 | 1.0° | 113.8° |
| C1 | C2 | C10 | O1 | 107.4° | 104.3° |
| C1 | C2 | C10 | N1 | 122.7° | 120.0° |
| C1 | C2 | C10 | C3 | 118.3° | 120.0° |
| C1 | C2 | N1 | C3 | 118.0° | 120.0° |
| C1 | C2 | N1 | C4 | 163.1° | 179.6° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 65.1° |
| C1 | C2 | C3 | H5 | 60.0° | 174.9° |
| C1 | C2 | C3 | H6 | 60.0° | 54.9° |
| C1 | C2 | N1 | H10 | 74.6° | 0.4° |
| O1 | C10 | C2 | N1 | 129.9° | 135.7° |
| O1 | C10 | C2 | C3 | 10.9° | 15.7° |
| C10 | C2 | N1 | C3 | 120.2° | 120.0° |
| C10 | C2 | N1 | C4 | 41.3° | 59.6° |
| C10 | C2 | C1 | H1 | 180.0° | 172.8° |
| C10 | C2 | C1 | H2 | 60.0° | 67.2° |
| C10 | C2 | C1 | H3 | 60.0° | 52.8° |
| C10 | C2 | C3 | H4 | 62.0° | 174.9° |
| C10 | C2 | C3 | H5 | 58.1° | 54.9° |
| C10 | C2 | C3 | H6 | 178.0° | 65.2° |
| C10 | C2 | N1 | H10 | 163.7° | 120.4° |
| C2 | N1 | C4 | H10 | 122.3° | 180.0° |
| C2 | N1 | C4 | C5 | 173.2° | 173.7° |
| C2 | N1 | C4 | C9 | 4.7° | 6.0° |
| N1 | C2 | C1 | H1 | 55.3° | 52.8° |
| N1 | C2 | C1 | H2 | 175.4° | 172.8° |
| N1 | C2 | C1 | H3 | 64.6° | 67.2° |
| N1 | C2 | C3 | H4 | 61.0° | 54.9° |
| N1 | C2 | C3 | H5 | 179.0° | 65.0° |
| N1 | C2 | C3 | H6 | 59.0° | 174.9° |
| C3 | C2 | N1 | C4 | 78.9° | 60.3° |
| C3 | C2 | C1 | H1 | 61.6° | 67.2° |
| C3 | C2 | C1 | H2 | 58.5° | 52.8° |
| C3 | C2 | C1 | H3 | 178.4° | 172.8° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C3 | C2 | N1 | H10 | 43.4° | 119.7° |
| N1 | C4 | C5 | C9 | 178.0° | 179.7° |
| N1 | C4 | C5 | C6 | 179.6° | 179.7° |
| N1 | C4 | C9 | C8 | 179.7° | 179.7° |
| N1 | C4 | C5 | H7 | 0.4° | 0.2° |
| N1 | C4 | C9 | H11 | 0.3° | 0.3° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C5 | C4 | C9 | C8 | 1.8° | 0.0° |
| C4 | C5 | C6 | C7 | 2.5° | 0.0° |
| C4 | C5 | C6 | H8 | 177.5° | 179.9° |
| C5 | C4 | N1 | H10 | 64.5° | 6.3° |
| C5 | C4 | C9 | H11 | 178.2° | 179.9° |
| C9 | C4 | C5 | C6 | 2.5° | 0.0° |
| C4 | C9 | C8 | H11 | 180.0° | 179.9° |
| C4 | C9 | C8 | C7 | 1.2° | 0.1° |
| C9 | C4 | C5 | H7 | 177.5° | 179.9° |
| C4 | C9 | C8 | H9 | 178.8° | 180.0° |
| C9 | C4 | N1 | H10 | 117.6° | 173.9° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.8° | 0.0° |
| C5 | C6 | C7 | CL1 | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 1.2° | 0.1° |
| C9 | C8 | C7 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | CL1 | 179.6° | 179.9° |
| C6 | C7 | C8 | CL1 | 178.4° | 180.0° |
| C7 | C6 | C5 | H7 | 177.5° | 179.9° |
| C6 | C7 | C8 | H9 | 178.8° | 180.0° |
| C8 | C7 | C6 | H8 | 178.1° | 180.0° |
| C7 | C8 | C9 | H11 | 178.8° | 180.0° |
| CL1 | C7 | C6 | H8 | 0.3° | 0.0° |
| CL1 | C7 | C8 | H9 | 0.3° | 0.0° |
| CL2 | C16 | H20 | H21 | 122.3° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | C6 | H8 | 2.5° | 0.0° |
| H9 | C8 | C9 | H11 | 1.2° | 0.1° |
| H12 | C11 | C12 | H14 | 55.6° | 54.8° |
| H12 | C11 | C12 | H15 | 63.5° | 174.9° |
| H13 | C11 | C12 | H14 | 175.4° | 65.6° |
| H13 | C11 | C12 | H15 | 56.3° | 54.4° |
| H14 | C12 | C13 | H16 | 171.3° | 61.3° |
| H15 | C12 | C13 | H16 | 52.2° | 178.6° |
| H16 | C13 | C14 | H17 | 162.8° | 175.0° |
| H16 | C13 | C14 | H18 | 79.2° | 65.0° |
| H16 | C13 | C17 | H22 | 171.2° | 61.3° |
| H16 | C13 | C17 | H23 | 52.1° | 178.6° |
| H17 | C14 | N3 | H19 | 56.0° | 120.0° |
| H18 | C14 | N3 | H19 | 174.1° | 120.0° |
| H22 | C17 | C18 | H24 | 175.2° | 65.7° |
| H22 | C17 | C18 | H25 | 55.5° | 54.7° |
| H23 | C17 | C18 | H24 | 56.1° | 54.5° |
| H23 | C17 | C18 | H25 | 63.6° | 174.9° |
