A1JHN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.40Å | 1.45Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | N2 | sing | 1.48Å | 1.49Å | |
| N2 | C9 | sing | 1.48Å | 1.51Å | |
| C1 | C10 | sing | 1.47Å | 1.52Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.75Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| N4 | C15 | doub | 1.30Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| C14 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 1.01Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 120.8° | 120.0° |
| O1 | C1 | C10 | 121.3° | 120.0° |
| C1 | N1 | C2 | 125.6° | 120.0° |
| N1 | C1 | C10 | 117.9° | 120.1° |
| C1 | N1 | H1 | 117.2° | 120.0° |
| N1 | C2 | C3 | 122.3° | 120.1° |
| N1 | C2 | C7 | 118.5° | 120.1° |
| C2 | N1 | H1 | 117.2° | 120.0° |
| C2 | C3 | C4 | 121.3° | 119.9° |
| C3 | C2 | C7 | 119.2° | 119.8° |
| C2 | C3 | H2 | 119.3° | 120.0° |
| C3 | C4 | C5 | 119.4° | 120.1° |
| C4 | C3 | H2 | 119.4° | 120.1° |
| C3 | C4 | H3 | 120.3° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C4 | C5 | C9 | 129.1° | 131.7° |
| C5 | C4 | H3 | 120.3° | 119.9° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C5 | C6 | C8 | 111.1° | 108.3° |
| C6 | C5 | C9 | 110.8° | 108.2° |
| C7 | C6 | C8 | 128.1° | 131.7° |
| C6 | C7 | C2 | 119.3° | 120.0° |
| C6 | C7 | H4 | 120.3° | 120.0° |
| C6 | C8 | N2 | 102.9° | 105.7° |
| C6 | C8 | H5 | 111.1° | 110.3° |
| C6 | C8 | H6 | 111.1° | 110.2° |
| C8 | N2 | C9 | 110.4° | 103.9° |
| N2 | C8 | H5 | 111.1° | 110.2° |
| N2 | C8 | H6 | 111.1° | 110.2° |
| C8 | N2 | H7 | 109.2° | 111.0° |
| N2 | C9 | C5 | 102.8° | 105.7° |
| C9 | N2 | H7 | 109.2° | 111.0° |
| N2 | C9 | H9 | 111.1° | 110.2° |
| N2 | C9 | H8 | 111.2° | 110.2° |
| C1 | C10 | C11 | 124.4° | 120.3° |
| C1 | C10 | C16 | 118.2° | 120.3° |
| C10 | C11 | C12 | 121.3° | 120.4° |
| C11 | C10 | C16 | 117.4° | 119.4° |
| C10 | C11 | H10 | 119.4° | 119.9° |
| C11 | C12 | CL1 | 117.1° | 119.7° |
| C11 | C12 | C13 | 121.6° | 120.7° |
| C12 | C11 | H10 | 119.3° | 119.8° |
| CL1 | C12 | C13 | 121.3° | 119.6° |
| C12 | C13 | C14 | 118.0° | 120.2° |
| C12 | C13 | H11 | 121.0° | 119.9° |
| C13 | C14 | N3 | 131.4° | 133.6° |
| C13 | C14 | C16 | 122.0° | 119.8° |
| C14 | C13 | H11 | 121.0° | 119.9° |
| C14 | N3 | N4 | 112.4° | 108.1° |
| N3 | C14 | C16 | 106.6° | 106.6° |
| C14 | N3 | H12 | 123.8° | 126.0° |
| N3 | N4 | C15 | 105.7° | 109.7° |
| N4 | N3 | H12 | 123.8° | 125.9° |
| N4 | C15 | C16 | 111.2° | 108.7° |
| N4 | C15 | H13 | 124.4° | 125.7° |
| C15 | C16 | C10 | 136.3° | 133.5° |
| C15 | C16 | C14 | 104.1° | 107.0° |
| C16 | C15 | H13 | 124.4° | 125.6° |
| C2 | C7 | H4 | 120.4° | 120.0° |
| C10 | C16 | C14 | 119.6° | 119.5° |
| C5 | C9 | H9 | 111.1° | 110.2° |
| C5 | C9 | H8 | 111.1° | 110.2° |
| H5 | C8 | H6 | 109.5° | 110.2° |
| H9 | C9 | H8 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C10 | 178.2° | 179.8° |
| O1 | C1 | N1 | C2 | 2.4° | 5.4° |
| O1 | C1 | C10 | C11 | 151.7° | 179.7° |
| O1 | C1 | C10 | C16 | 25.8° | 0.2° |
| O1 | C1 | N1 | H1 | 177.6° | 174.6° |
| C1 | N1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 38.2° | 33.2° |
| N1 | C1 | C10 | C11 | 30.1° | 0.1° |
| C1 | N1 | C2 | C7 | 139.2° | 146.4° |
| N1 | C1 | C10 | C16 | 152.4° | 180.0° |
| N1 | C2 | C3 | C7 | 177.4° | 179.7° |
| N1 | C2 | C3 | C4 | 179.0° | 180.0° |
| N1 | C2 | C7 | C6 | 176.6° | 179.7° |
| C2 | N1 | C1 | C10 | 179.4° | 174.8° |
| N1 | C2 | C3 | H2 | 1.0° | 0.1° |
| N1 | C2 | C7 | H4 | 3.3° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.1° | 0.0° |
| C3 | C2 | C7 | C6 | 0.8° | 0.6° |
| C3 | C2 | N1 | H1 | 141.9° | 146.8° |
| C2 | C3 | C4 | H3 | 176.9° | 180.0° |
| C3 | C2 | C7 | H4 | 179.2° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.2° | 0.1° |
| C4 | C3 | C2 | C7 | 1.6° | 0.3° |
| C3 | C4 | C5 | C9 | 178.5° | 179.9° |
| C4 | C5 | C6 | C9 | 179.4° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C4 | C5 | C6 | C8 | 175.6° | 180.0° |
| C4 | C5 | C9 | N2 | 175.3° | 162.5° |
| C5 | C4 | C3 | H2 | 176.9° | 179.9° |
| C4 | C5 | C9 | H9 | 65.8° | 78.4° |
| C4 | C5 | C9 | H8 | 56.4° | 43.5° |
| C5 | C6 | C7 | C8 | 174.5° | 179.6° |
| C5 | C6 | C8 | N2 | 11.4° | 17.5° |
| C6 | C5 | C9 | N2 | 5.3° | 17.6° |
| C5 | C6 | C7 | C2 | 1.7° | 0.6° |
| C6 | C5 | C4 | H3 | 177.8° | 180.0° |
| C5 | C6 | C7 | H4 | 178.3° | 179.7° |
| C5 | C6 | C8 | H5 | 107.6° | 136.6° |
| C5 | C6 | C8 | H6 | 130.3° | 101.5° |
| C6 | C5 | C9 | H9 | 113.6° | 101.5° |
| C6 | C5 | C9 | H8 | 124.3° | 136.6° |
| C7 | C6 | C8 | N2 | 173.7° | 162.2° |
| C6 | C7 | C2 | H4 | 180.0° | 179.7° |
| C7 | C6 | C5 | C9 | 179.2° | 179.8° |
| C7 | C6 | C8 | H5 | 67.3° | 43.1° |
| C7 | C6 | C8 | H6 | 54.8° | 78.8° |
| C6 | C8 | N2 | H5 | 118.9° | 119.1° |
| C6 | C8 | N2 | H6 | 119.0° | 119.0° |
| C6 | C8 | N2 | C9 | 14.8° | 27.6° |
| C8 | C6 | C7 | C2 | 176.2° | 179.8° |
| C8 | C6 | C5 | C9 | 3.9° | 0.1° |
| C8 | C6 | C7 | H4 | 3.8° | 0.1° |
| C6 | C8 | H5 | H6 | 123.0° | 121.9° |
| C6 | C8 | N2 | H7 | 134.9° | 91.7° |
| C8 | N2 | C9 | H7 | 120.1° | 119.3° |
| C8 | N2 | C9 | C5 | 12.7° | 27.7° |
| N2 | C8 | H5 | H6 | 123.1° | 121.8° |
| C8 | N2 | C9 | H9 | 106.2° | 91.4° |
| C8 | N2 | C9 | H8 | 131.6° | 146.7° |
| N2 | C9 | C5 | H9 | 118.9° | 119.1° |
| N2 | C9 | C5 | H8 | 118.9° | 119.0° |
| C9 | N2 | C8 | H5 | 104.2° | 146.7° |
| C9 | N2 | C8 | H6 | 133.7° | 91.4° |
| N2 | C9 | H9 | H8 | 123.2° | 121.9° |
| C1 | C10 | C11 | C16 | 177.5° | 179.9° |
| C1 | C10 | C11 | C12 | 176.5° | 179.9° |
| C1 | C10 | C16 | C15 | 3.5° | 0.1° |
| C1 | C10 | C16 | C14 | 176.9° | 180.0° |
| C10 | C1 | N1 | H1 | 0.7° | 5.2° |
| C1 | C10 | C11 | H10 | 3.6° | 0.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | CL1 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 1.4° | 0.1° |
| C11 | C10 | C16 | C15 | 178.9° | 179.8° |
| C11 | C10 | C16 | C14 | 0.7° | 0.0° |
| C11 | C12 | CL1 | C13 | 178.5° | 179.9° |
| C11 | C12 | C13 | C14 | 1.3° | 0.1° |
| C12 | C11 | C10 | C16 | 1.0° | 0.1° |
| C11 | C12 | C13 | H11 | 178.7° | 180.0° |
| CL1 | C12 | C13 | C14 | 179.8° | 180.0° |
| CL1 | C12 | C11 | H10 | 0.0° | 0.1° |
| CL1 | C12 | C13 | H11 | 0.2° | 0.0° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | N3 | 179.7° | 180.0° |
| C12 | C13 | C14 | C16 | 1.0° | 0.0° |
| C13 | C12 | C11 | H10 | 178.6° | 180.0° |
| C13 | C14 | N3 | C16 | 178.8° | 180.0° |
| C13 | C14 | N3 | N4 | 178.1° | 180.0° |
| C13 | C14 | C16 | C15 | 179.0° | 179.8° |
| C13 | C14 | C16 | C10 | 0.7° | 0.1° |
| C13 | C14 | N3 | H12 | 1.9° | 0.3° |
| C14 | N3 | N4 | H12 | 180.0° | 179.7° |
| C14 | N3 | N4 | C15 | 1.2° | 0.2° |
| N3 | C14 | C16 | C15 | 0.0° | 0.2° |
| N3 | C14 | C16 | C10 | 179.7° | 179.9° |
| N3 | C14 | C13 | H11 | 0.3° | 0.0° |
| N3 | N4 | C15 | C16 | 1.2° | 0.3° |
| N4 | N3 | C14 | C16 | 0.7° | 0.0° |
| N3 | N4 | C15 | H13 | 178.8° | 180.0° |
| N4 | C15 | C16 | H13 | 180.0° | 179.7° |
| N4 | C15 | C16 | C10 | 178.9° | 179.9° |
| N4 | C15 | C16 | C14 | 0.8° | 0.3° |
| C15 | N4 | N3 | H12 | 178.8° | 179.9° |
| C15 | C16 | C10 | C14 | 179.6° | 179.8° |
| C7 | C2 | N1 | H1 | 40.7° | 33.5° |
| C7 | C2 | C3 | H2 | 178.4° | 179.8° |
| C16 | C10 | C11 | H10 | 178.9° | 180.0° |
| C10 | C16 | C15 | H13 | 1.2° | 0.1° |
| C9 | C5 | C4 | H3 | 1.5° | 0.1° |
| C5 | C9 | N2 | H7 | 132.8° | 91.7° |
| C5 | C9 | H9 | H8 | 123.1° | 121.8° |
| C16 | C14 | N3 | H12 | 179.3° | 179.7° |
| C16 | C14 | C13 | H11 | 179.0° | 180.0° |
| C14 | C16 | C15 | H13 | 179.2° | 180.0° |
| H2 | C3 | C4 | H3 | 3.1° | 0.1° |
| H5 | C8 | N2 | H7 | 16.0° | 27.4° |
| H6 | C8 | N2 | H7 | 106.1° | 149.2° |
| H7 | N2 | C9 | H9 | 13.9° | 149.2° |
| H7 | N2 | C9 | H8 | 108.3° | 27.3° |
