NJ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C18 | doub | 1.21Å | 1.25Å | |
| O4 | C18 | sing | 1.34Å | 1.25Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | C2 | sing | 1.53Å | 1.54Å | |
| C6 | N2 | sing | 1.47Å | 1.49Å | |
| C8 | N2 | sing | 1.47Å | 1.48Å | |
| O2 | C9 | doub | 1.22Å | 1.24Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N2 | C5 | sing | 1.47Å | 1.48Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C9 | O1 | sing | 1.34Å | 1.34Å | |
| C9 | N3 | sing | 1.34Å | 1.39Å | |
| C5 | C3 | sing | 1.53Å | 1.54Å | |
| O1 | C4 | sing | 1.46Å | 1.42Å | |
| C1 | C4 | sing | 1.53Å | 1.54Å | |
| N5 | C16 | doub | 1.30Å | 1.34Å | |
| N3 | C10 | sing | 1.40Å | 1.43Å | |
| N3 | C7 | sing | 1.47Å | 1.45Å | |
| C12 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.54Å | 1.52Å | |
| C11 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.46Å | |
| C16 | N4 | sing | 1.38Å | 1.34Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| N5 | H26 | sing | 0.97Å | 1.00Å | |
| O4 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C18 | O4 | 125.8° | 120.0° |
| O3 | C18 | C17 | 119.0° | 120.0° |
| O4 | C18 | C17 | 115.1° | 120.0° |
| C18 | O4 | H27 | 109.5° | 117.0° |
| C18 | C17 | C8 | 108.6° | 109.5° |
| C18 | C17 | H20 | 109.7° | 109.4° |
| C18 | C17 | H21 | 109.7° | 109.5° |
| C17 | C8 | N2 | 113.1° | 109.5° |
| C17 | C8 | H8 | 108.6° | 109.5° |
| C17 | C8 | H9 | 108.5° | 109.5° |
| C8 | C17 | H20 | 109.7° | 109.5° |
| C8 | C17 | H21 | 109.7° | 109.5° |
| C2 | C6 | N2 | 111.8° | 109.4° |
| C6 | C2 | N1 | 108.5° | 109.4° |
| C2 | C6 | H4 | 108.9° | 109.5° |
| C2 | C6 | H5 | 108.9° | 109.5° |
| C6 | C2 | H13 | 109.7° | 109.5° |
| C6 | C2 | H14 | 109.7° | 109.5° |
| C6 | N2 | C8 | 113.3° | 111.0° |
| C6 | N2 | C5 | 112.4° | 110.9° |
| N2 | C6 | H4 | 108.9° | 109.4° |
| N2 | C6 | H5 | 108.9° | 109.5° |
| C8 | N2 | C5 | 109.7° | 111.0° |
| N2 | C8 | H8 | 108.6° | 109.5° |
| N2 | C8 | H9 | 108.6° | 109.4° |
| O2 | C9 | O1 | 124.5° | 123.1° |
| O2 | C9 | N3 | 129.5° | 123.1° |
| C2 | N1 | C1 | 111.7° | 111.0° |
| C2 | N1 | C3 | 107.5° | 110.9° |
| N1 | C2 | H13 | 109.7° | 109.5° |
| N1 | C2 | H14 | 109.7° | 109.5° |
| N2 | C5 | C3 | 111.4° | 109.4° |
| N2 | C5 | H2 | 109.0° | 109.5° |
| N2 | C5 | H3 | 109.0° | 109.5° |
| C1 | N1 | C3 | 112.2° | 111.0° |
| N1 | C1 | C4 | 110.5° | 109.4° |
| N1 | C1 | H11 | 109.2° | 109.5° |
| N1 | C1 | H12 | 109.2° | 109.5° |
| N1 | C3 | C5 | 107.1° | 109.3° |
| N1 | C3 | H15 | 110.1° | 109.5° |
| N1 | C3 | H16 | 110.0° | 109.5° |
| O1 | C9 | N3 | 106.0° | 113.8° |
| C9 | O1 | C4 | 114.8° | 109.5° |
| C9 | N3 | C10 | 127.1° | 125.5° |
| C9 | N3 | C7 | 111.3° | 108.9° |
| C3 | C5 | H2 | 109.0° | 109.4° |
| C3 | C5 | H3 | 109.0° | 109.4° |
| C5 | C3 | H15 | 110.0° | 109.5° |
| C5 | C3 | H16 | 110.1° | 109.5° |
| O1 | C4 | C1 | 110.3° | 110.7° |
| O1 | C4 | C7 | 102.1° | 104.0° |
| O1 | C4 | H1 | 110.9° | 110.6° |
| C1 | C4 | C7 | 115.0° | 110.5° |
| C1 | C4 | H1 | 109.1° | 110.5° |
| C4 | C1 | H11 | 109.2° | 109.5° |
| C4 | C1 | H12 | 109.2° | 109.5° |
| N5 | C16 | C15 | 122.1° | 120.0° |
| N5 | C16 | N4 | 118.2° | 120.0° |
| C16 | N5 | H26 | 112.0° | 120.0° |
| C10 | N3 | C7 | 121.6° | 125.6° |
| N3 | C10 | C12 | 119.9° | 120.0° |
| N3 | C10 | C11 | 121.3° | 119.9° |
| N3 | C7 | C4 | 103.6° | 103.8° |
| N3 | C7 | H6 | 110.9° | 110.5° |
| N3 | C7 | H7 | 110.9° | 110.6° |
| C10 | C12 | C14 | 120.3° | 120.1° |
| C12 | C10 | C11 | 118.8° | 120.1° |
| C10 | C12 | H17 | 119.8° | 119.9° |
| C12 | C14 | C15 | 120.7° | 119.9° |
| C14 | C12 | H17 | 119.9° | 119.9° |
| C12 | C14 | H19 | 119.7° | 120.1° |
| C10 | C11 | C13 | 120.9° | 120.1° |
| C10 | C11 | H18 | 119.5° | 120.0° |
| C14 | C15 | C13 | 119.3° | 119.9° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C15 | C14 | H19 | 119.6° | 120.0° |
| C7 | C4 | H1 | 109.3° | 110.5° |
| C4 | C7 | H6 | 110.9° | 110.6° |
| C4 | C7 | H7 | 110.9° | 110.6° |
| C11 | C13 | C15 | 120.0° | 119.9° |
| C11 | C13 | H10 | 120.0° | 120.0° |
| C13 | C11 | H18 | 119.6° | 120.0° |
| C13 | C15 | C16 | 120.8° | 120.1° |
| C15 | C13 | H10 | 120.0° | 120.1° |
| C15 | C16 | N4 | 119.7° | 120.0° |
| C16 | N4 | H24 | 120.0° | 120.0° |
| C16 | N4 | H25 | 120.0° | 120.0° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 110.5° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H24 | N4 | H25 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C18 | O4 | C17 | 179.2° | 180.0° |
| O3 | C18 | C17 | C8 | 138.0° | 0.0° |
| O3 | C18 | C17 | H20 | 18.1° | 120.0° |
| O3 | C18 | C17 | H21 | 102.1° | 120.1° |
| O3 | C18 | O4 | H27 | 0.0° | 0.0° |
| O4 | C18 | C17 | C8 | 41.3° | 180.0° |
| O4 | C18 | C17 | H20 | 161.2° | 60.0° |
| O4 | C18 | C17 | H21 | 78.6° | 60.0° |
| C18 | C17 | C8 | H20 | 119.9° | 120.0° |
| C18 | C17 | C8 | H21 | 119.8° | 120.0° |
| C18 | C17 | C8 | N2 | 174.3° | 180.0° |
| C18 | C17 | C8 | H8 | 65.2° | 60.0° |
| C18 | C17 | C8 | H9 | 53.7° | 60.0° |
| C18 | C17 | H20 | H21 | 120.4° | 119.9° |
| C17 | C18 | O4 | H27 | 179.3° | 180.0° |
| C17 | C8 | N2 | C6 | 34.9° | 170.0° |
| C17 | C8 | N2 | H8 | 120.6° | 120.0° |
| C17 | C8 | N2 | H9 | 120.5° | 120.0° |
| C17 | C8 | N2 | C5 | 161.5° | 66.2° |
| C17 | C8 | H8 | H9 | 118.3° | 120.0° |
| C8 | C17 | H20 | H21 | 120.4° | 120.0° |
| C2 | C6 | N2 | H4 | 120.3° | 119.9° |
| C2 | C6 | N2 | H5 | 120.3° | 120.0° |
| C2 | C6 | N2 | C8 | 172.7° | 176.8° |
| C6 | C2 | N1 | H13 | 119.8° | 120.0° |
| C6 | C2 | N1 | H14 | 119.8° | 119.9° |
| C2 | C6 | N2 | C5 | 47.6° | 59.3° |
| C6 | C2 | N1 | C1 | 169.4° | 176.8° |
| C6 | C2 | N1 | C3 | 67.1° | 59.4° |
| C2 | C6 | H4 | H5 | 118.9° | 120.1° |
| C6 | C2 | H13 | H14 | 120.5° | 120.0° |
| C6 | N2 | C8 | C5 | 126.6° | 123.8° |
| N2 | C6 | C2 | N1 | 56.0° | 58.4° |
| C6 | N2 | C5 | C3 | 49.7° | 59.3° |
| C6 | N2 | C5 | H2 | 70.6° | 179.2° |
| C6 | N2 | C5 | H3 | 170.0° | 60.7° |
| N2 | C6 | H4 | H5 | 119.0° | 120.0° |
| C6 | N2 | C8 | H8 | 85.6° | 49.9° |
| C6 | N2 | C8 | H9 | 155.5° | 70.0° |
| N2 | C6 | C2 | H13 | 63.8° | 61.6° |
| N2 | C6 | C2 | H14 | 175.8° | 178.4° |
| C8 | N2 | C5 | C3 | 176.8° | 176.8° |
| C8 | N2 | C5 | H2 | 56.5° | 56.8° |
| C8 | N2 | C5 | H3 | 62.9° | 63.3° |
| C8 | N2 | C6 | H4 | 52.4° | 63.3° |
| C8 | N2 | C6 | H5 | 67.0° | 56.8° |
| N2 | C8 | H8 | H9 | 118.3° | 119.9° |
| N2 | C8 | C17 | H20 | 54.4° | 60.0° |
| N2 | C8 | C17 | H21 | 65.9° | 60.0° |
| O2 | C9 | O1 | N3 | 179.9° | 180.0° |
| O2 | C9 | O1 | C4 | 166.6° | 180.0° |
| O2 | C9 | N3 | C10 | 4.7° | 0.0° |
| O2 | C9 | N3 | C7 | 175.1° | 180.0° |
| C2 | N1 | C1 | C3 | 120.7° | 123.8° |
| C2 | N1 | C3 | C5 | 68.8° | 59.3° |
| C2 | N1 | C1 | C4 | 176.9° | 170.0° |
| N1 | C2 | C6 | H4 | 64.3° | 61.5° |
| N1 | C2 | C6 | H5 | 176.4° | 178.4° |
| C2 | N1 | C1 | H11 | 56.8° | 50.0° |
| C2 | N1 | C1 | H12 | 63.0° | 70.0° |
| N1 | C2 | H13 | H14 | 120.5° | 120.0° |
| C2 | N1 | C3 | H15 | 50.8° | 179.3° |
| C2 | N1 | C3 | H16 | 171.5° | 60.6° |
| N2 | C5 | C3 | N1 | 59.9° | 58.4° |
| N2 | C5 | C3 | H2 | 120.3° | 120.0° |
| N2 | C5 | C3 | H3 | 120.3° | 120.0° |
| N2 | C5 | H2 | H3 | 119.1° | 120.1° |
| C5 | N2 | C6 | H4 | 72.7° | 60.7° |
| C5 | N2 | C6 | H5 | 167.9° | 179.3° |
| C5 | N2 | C8 | H8 | 41.0° | 173.8° |
| C5 | N2 | C8 | H9 | 77.9° | 53.8° |
| N2 | C5 | C3 | H15 | 59.7° | 178.3° |
| N2 | C5 | C3 | H16 | 179.6° | 61.6° |
| C1 | N1 | C3 | C5 | 168.0° | 176.8° |
| N1 | C1 | C4 | O1 | 61.5° | 65.4° |
| N1 | C1 | C4 | H11 | 120.2° | 120.0° |
| N1 | C1 | C4 | H12 | 120.1° | 120.0° |
| N1 | C1 | C4 | C7 | 176.4° | 180.0° |
| N1 | C1 | C4 | H1 | 60.5° | 57.4° |
| N1 | C1 | H11 | H12 | 119.5° | 120.0° |
| C1 | N1 | C2 | H13 | 70.8° | 63.2° |
| C1 | N1 | C2 | H14 | 49.6° | 56.9° |
| C1 | N1 | C3 | H15 | 72.4° | 56.9° |
| C1 | N1 | C3 | H16 | 48.4° | 63.2° |
| N1 | C3 | C5 | H15 | 119.6° | 119.9° |
| N1 | C3 | C5 | H16 | 119.6° | 120.0° |
| C3 | N1 | C1 | C4 | 56.2° | 66.2° |
| N1 | C3 | C5 | H2 | 60.4° | 178.4° |
| N1 | C3 | C5 | H3 | 179.8° | 61.6° |
| C3 | N1 | C1 | H11 | 64.0° | 173.8° |
| C3 | N1 | C1 | H12 | 176.3° | 53.8° |
| C3 | N1 | C2 | H13 | 52.7° | 60.6° |
| C3 | N1 | C2 | H14 | 173.0° | 179.3° |
| N1 | C3 | H15 | H16 | 121.1° | 120.1° |
| C9 | O1 | C4 | C1 | 107.1° | 118.6° |
| O1 | C9 | N3 | C10 | 175.4° | 180.0° |
| O1 | C9 | N3 | C7 | 4.8° | 0.0° |
| C9 | O1 | C4 | C7 | 15.6° | 0.0° |
| C9 | O1 | C4 | H1 | 131.9° | 118.7° |
| N3 | C9 | O1 | C4 | 13.3° | 0.0° |
| C9 | N3 | C10 | C7 | 179.8° | 179.9° |
| C9 | N3 | C10 | C12 | 42.4° | 174.5° |
| C9 | N3 | C10 | C11 | 138.3° | 5.7° |
| C9 | N3 | C7 | C4 | 4.3° | 0.0° |
| C9 | N3 | C7 | H6 | 123.4° | 118.6° |
| C9 | N3 | C7 | H7 | 114.7° | 118.6° |
| C3 | C5 | H2 | H3 | 119.1° | 120.0° |
| C5 | C3 | H15 | H16 | 121.1° | 120.1° |
| O1 | C4 | C1 | C7 | 114.8° | 114.6° |
| O1 | C4 | C1 | H1 | 122.0° | 122.8° |
| O1 | C4 | C7 | N3 | 11.0° | 0.0° |
| O1 | C4 | C7 | H1 | 117.5° | 118.7° |
| O1 | C4 | C7 | H6 | 130.1° | 118.6° |
| O1 | C4 | C7 | H7 | 108.0° | 118.7° |
| O1 | C4 | C1 | H11 | 178.3° | 54.6° |
| O1 | C4 | C1 | H12 | 58.6° | 174.6° |
| C1 | C4 | C7 | N3 | 108.4° | 118.8° |
| C1 | C4 | C7 | H1 | 123.0° | 122.6° |
| C1 | C4 | C7 | H6 | 10.6° | 122.7° |
| C1 | C4 | C7 | H7 | 132.5° | 0.1° |
| C4 | C1 | H11 | H12 | 119.5° | 120.0° |
| N5 | C16 | C15 | C14 | 109.3° | 179.9° |
| N5 | C16 | C15 | C13 | 71.3° | 0.0° |
| N5 | C16 | C15 | N4 | 179.8° | 180.0° |
| N5 | C16 | N4 | H24 | 179.8° | 180.0° |
| N5 | C16 | N4 | H25 | 0.2° | 0.0° |
| N3 | C10 | C12 | C11 | 179.4° | 179.8° |
| N3 | C10 | C12 | C14 | 179.7° | 179.8° |
| C10 | N3 | C7 | C4 | 175.5° | 180.0° |
| N3 | C10 | C11 | C13 | 179.8° | 179.7° |
| C10 | N3 | C7 | H6 | 56.5° | 61.5° |
| C10 | N3 | C7 | H7 | 65.4° | 61.3° |
| N3 | C10 | C12 | H17 | 0.3° | 0.2° |
| N3 | C10 | C11 | H18 | 0.2° | 0.2° |
| C7 | N3 | C10 | C12 | 137.8° | 5.5° |
| C7 | N3 | C10 | C11 | 41.5° | 174.3° |
| N3 | C7 | C4 | H6 | 119.1° | 118.5° |
| N3 | C7 | C4 | H7 | 119.0° | 118.7° |
| N3 | C7 | C4 | H1 | 128.5° | 118.7° |
| N3 | C7 | H6 | H7 | 122.7° | 122.8° |
| C10 | C12 | C14 | H17 | 180.0° | 180.0° |
| C10 | C12 | C14 | C15 | 0.0° | 0.1° |
| C12 | C10 | C11 | C13 | 0.4° | 0.1° |
| C12 | C10 | C11 | H18 | 179.6° | 179.9° |
| C10 | C12 | C14 | H19 | 180.0° | 180.0° |
| C14 | C12 | C10 | C11 | 0.3° | 0.0° |
| C12 | C14 | C15 | H19 | 180.0° | 179.9° |
| C12 | C14 | C15 | C13 | 0.2° | 0.1° |
| C12 | C14 | C15 | C16 | 179.7° | 180.0° |
| C10 | C11 | C13 | H18 | 180.0° | 179.9° |
| C10 | C11 | C13 | C15 | 0.2° | 0.1° |
| C10 | C11 | C13 | H10 | 179.8° | 180.0° |
| C11 | C10 | C12 | H17 | 179.7° | 180.0° |
| C14 | C15 | C13 | C11 | 0.1° | 0.0° |
| C14 | C15 | C13 | C16 | 179.5° | 180.0° |
| C14 | C15 | C16 | N4 | 70.5° | 0.0° |
| C14 | C15 | C13 | H10 | 179.9° | 180.0° |
| C15 | C14 | C12 | H17 | 180.0° | 180.0° |
| C4 | C7 | H6 | H7 | 122.7° | 122.8° |
| C7 | C4 | C1 | H11 | 63.5° | 60.0° |
| C7 | C4 | C1 | H12 | 56.2° | 60.0° |
| C11 | C13 | C15 | H10 | 180.0° | 180.0° |
| C11 | C13 | C15 | C16 | 179.6° | 180.0° |
| C13 | C15 | C16 | N4 | 108.9° | 180.0° |
| C15 | C13 | C11 | H18 | 179.8° | 179.9° |
| C13 | C15 | C14 | H19 | 179.8° | 180.0° |
| C16 | C15 | C13 | H10 | 0.4° | 0.0° |
| C16 | C15 | C14 | H19 | 0.3° | 0.1° |
| C15 | C16 | N4 | H24 | 0.0° | 0.0° |
| C15 | C16 | N4 | H25 | 180.0° | 179.9° |
| C15 | C16 | N5 | H26 | 179.8° | 180.0° |
| C16 | N4 | H24 | H25 | 180.0° | 179.9° |
| N4 | C16 | N5 | H26 | 0.0° | 0.0° |
| H1 | C4 | C7 | H6 | 112.4° | 0.1° |
| H1 | C4 | C7 | H7 | 9.5° | 122.7° |
| H1 | C4 | C1 | H11 | 59.7° | 177.4° |
| H1 | C4 | C1 | H12 | 179.4° | 62.6° |
| H2 | C5 | C3 | H15 | 180.0° | 61.7° |
| H2 | C5 | C3 | H16 | 59.3° | 58.4° |
| H3 | C5 | C3 | H15 | 60.6° | 58.3° |
| H3 | C5 | C3 | H16 | 60.2° | 178.4° |
| H4 | C6 | C2 | H13 | 175.9° | 178.5° |
| H4 | C6 | C2 | H14 | 55.5° | 58.4° |
| H5 | C6 | C2 | H13 | 56.5° | 58.4° |
| H5 | C6 | C2 | H14 | 63.8° | 61.7° |
| H8 | C8 | C17 | H20 | 174.9° | 60.0° |
| H8 | C8 | C17 | H21 | 54.7° | 180.0° |
| H9 | C8 | C17 | H20 | 66.2° | 180.0° |
| H9 | C8 | C17 | H21 | 173.5° | 60.0° |
| H10 | C13 | C11 | H18 | 0.2° | 0.1° |
| H17 | C12 | C14 | H19 | 0.0° | 0.0° |
