OPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.32Å | Aromatic |
| N | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| N | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.44Å | Aromatic |
| CL | C14 | sing | 1.74Å | 1.74Å | |
| C6 | C1 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | N3 | sing | 1.40Å | 1.40Å | |
| O | C7 | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N3 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C8 | sing | 1.51Å | 1.52Å | |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.57Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C10 | sing | 1.43Å | 1.44Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | N2 | 108.0° | 110.2° |
| N1 | C4 | N | 110.6° | 107.5° |
| N1 | C4 | H2 | 124.7° | 126.3° |
| N1 | N2 | C5 | 106.7° | 109.5° |
| C4 | N | C3 | 132.5° | 133.6° |
| C4 | N | C5 | 105.0° | 105.9° |
| N | C4 | H2 | 124.7° | 126.2° |
| N2 | C5 | N | 109.6° | 106.9° |
| N2 | C5 | C6 | 134.5° | 133.5° |
| C3 | N | C5 | 122.5° | 120.5° |
| N | C3 | C2 | 120.9° | 120.6° |
| N | C3 | H14 | 119.5° | 119.7° |
| N | C5 | C6 | 115.9° | 119.6° |
| C3 | C2 | C1 | 120.4° | 120.5° |
| C2 | C3 | H14 | 119.5° | 119.7° |
| C3 | C2 | H15 | 119.8° | 119.8° |
| C5 | C6 | C1 | 123.1° | 119.1° |
| C5 | C6 | N3 | 116.3° | 120.4° |
| C2 | C1 | C6 | 117.1° | 119.7° |
| C2 | C1 | C | 119.3° | 120.2° |
| C1 | C2 | H15 | 119.8° | 119.8° |
| CL | C14 | C15 | 119.1° | 120.0° |
| CL | C14 | C13 | 119.1° | 120.0° |
| C1 | C6 | N3 | 120.6° | 120.5° |
| C6 | C1 | C | 123.6° | 120.1° |
| C6 | N3 | C7 | 124.4° | 120.0° |
| C6 | N3 | H1 | 117.8° | 120.0° |
| O | C7 | N3 | 122.7° | 120.0° |
| O | C7 | C8 | 122.4° | 120.0° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| N3 | C7 | C8 | 114.8° | 120.0° |
| C7 | N3 | H1 | 117.8° | 120.0° |
| C7 | C8 | C16 | 110.8° | 109.4° |
| C7 | C8 | C9 | 110.0° | 109.4° |
| C7 | C8 | H3 | 107.3° | 109.4° |
| C15 | C14 | C13 | 121.7° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.3° |
| C14 | C15 | H7 | 120.2° | 119.8° |
| C14 | C13 | C12 | 119.3° | 119.9° |
| C14 | C13 | H6 | 120.4° | 120.0° |
| C15 | C16 | C8 | 123.5° | 118.8° |
| C15 | C16 | C11 | 118.4° | 119.9° |
| C16 | C15 | H7 | 120.2° | 119.9° |
| C13 | C12 | C11 | 119.3° | 120.2° |
| C12 | C13 | H6 | 120.4° | 120.0° |
| C13 | C12 | H8 | 120.3° | 119.9° |
| C8 | C16 | C11 | 118.1° | 121.4° |
| C16 | C8 | C9 | 114.2° | 109.7° |
| C16 | C8 | H3 | 107.4° | 109.4° |
| C16 | C11 | C12 | 121.6° | 119.7° |
| C16 | C11 | O1 | 121.4° | 121.8° |
| C8 | C9 | C10 | 112.4° | 108.3° |
| C9 | C8 | H3 | 106.8° | 109.5° |
| C8 | C9 | H9 | 108.7° | 109.7° |
| C8 | C9 | H10 | 108.7° | 109.7° |
| C12 | C11 | O1 | 116.9° | 118.5° |
| C11 | C12 | H8 | 120.3° | 119.8° |
| C11 | O1 | C10 | 111.5° | 117.9° |
| O1 | C10 | C9 | 113.5° | 108.4° |
| O1 | C10 | H4 | 108.4° | 109.7° |
| O1 | C10 | H5 | 108.5° | 109.7° |
| C9 | C10 | H4 | 108.5° | 109.7° |
| C9 | C10 | H5 | 108.5° | 109.7° |
| C10 | C9 | H9 | 108.7° | 109.7° |
| C10 | C9 | H10 | 108.7° | 109.7° |
| H4 | C10 | H5 | 109.5° | 109.7° |
| H9 | C9 | H10 | 109.4° | 109.7° |
| H11 | C | H12 | 109.4° | 109.4° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | N | H2 | 180.0° | 180.0° |
| C4 | N1 | N2 | C5 | 0.4° | 0.0° |
| N1 | C4 | N | C3 | 180.0° | 180.0° |
| N1 | C4 | N | C5 | 0.5° | 0.1° |
| N2 | N1 | C4 | N | 0.1° | 0.1° |
| N1 | N2 | C5 | N | 0.7° | 0.0° |
| N1 | N2 | C5 | C6 | 177.8° | 179.9° |
| N2 | N1 | C4 | H2 | 179.9° | 180.0° |
| C4 | N | C5 | N2 | 0.7° | 0.0° |
| C4 | N | C3 | C5 | 179.5° | 180.0° |
| C4 | N | C3 | C2 | 178.5° | 179.9° |
| C4 | N | C5 | C6 | 178.0° | 180.0° |
| C4 | N | C3 | H14 | 1.5° | 0.0° |
| N2 | C5 | N | C3 | 179.7° | 180.0° |
| N2 | C5 | N | C6 | 178.8° | 179.9° |
| N2 | C5 | C6 | C1 | 178.7° | 180.0° |
| N2 | C5 | C6 | N3 | 0.2° | 0.1° |
| N | C3 | C2 | H14 | 180.0° | 179.9° |
| C3 | N | C5 | C6 | 1.5° | 0.1° |
| N | C3 | C2 | C1 | 0.9° | 0.1° |
| C3 | N | C4 | H2 | 0.0° | 0.0° |
| N | C3 | C2 | H15 | 179.1° | 180.0° |
| C5 | N | C3 | C2 | 0.9° | 0.0° |
| N | C5 | C6 | C1 | 0.4° | 0.1° |
| N | C5 | C6 | N3 | 178.5° | 180.0° |
| C5 | N | C4 | H2 | 179.5° | 180.0° |
| C5 | N | C3 | H14 | 179.1° | 179.9° |
| C3 | C2 | C1 | H15 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 2.0° | 0.0° |
| C3 | C2 | C1 | C | 176.0° | 179.9° |
| C5 | C6 | C1 | C2 | 1.3° | 0.1° |
| C5 | C6 | C1 | N3 | 178.8° | 179.9° |
| C5 | C6 | C1 | C | 176.5° | 180.0° |
| C5 | C6 | N3 | C7 | 69.0° | 59.0° |
| C5 | C6 | N3 | H1 | 111.0° | 121.0° |
| C2 | C1 | C6 | C | 177.9° | 180.0° |
| C2 | C1 | C6 | N3 | 179.8° | 180.0° |
| C2 | C1 | C | H11 | 91.0° | 90.0° |
| C2 | C1 | C | H12 | 149.0° | 30.0° |
| C2 | C1 | C | H13 | 29.0° | 149.9° |
| C1 | C2 | C3 | H14 | 179.1° | 180.0° |
| CL | C14 | C15 | C13 | 177.2° | 180.0° |
| CL | C14 | C15 | C16 | 176.0° | 180.0° |
| CL | C14 | C13 | C12 | 176.2° | 179.9° |
| CL | C14 | C13 | H6 | 3.7° | 0.1° |
| CL | C14 | C15 | H7 | 4.0° | 0.0° |
| C1 | C6 | N3 | C7 | 109.9° | 120.9° |
| C1 | C6 | N3 | H1 | 70.1° | 59.0° |
| C6 | C1 | C | H11 | 91.2° | 90.0° |
| C6 | C1 | C | H12 | 28.8° | 150.0° |
| C6 | C1 | C | H13 | 148.8° | 30.0° |
| C6 | C1 | C2 | H15 | 178.0° | 180.0° |
| C6 | N3 | C7 | O | 14.3° | 4.6° |
| N3 | C6 | C1 | C | 2.3° | 0.0° |
| C6 | N3 | C7 | H1 | 180.0° | 179.9° |
| C6 | N3 | C7 | C8 | 163.4° | 175.4° |
| O | C7 | N3 | C8 | 177.7° | 179.9° |
| O | C7 | C8 | C16 | 16.2° | 71.6° |
| O | C7 | C8 | C9 | 111.0° | 48.7° |
| O | C7 | N3 | H1 | 165.7° | 175.5° |
| O | C7 | C8 | H3 | 133.1° | 168.6° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C | C1 | C2 | H15 | 4.0° | 0.0° |
| N3 | C7 | C8 | C16 | 166.1° | 108.4° |
| N3 | C7 | C8 | C9 | 66.7° | 131.4° |
| N3 | C7 | C8 | H3 | 49.2° | 11.5° |
| C7 | C8 | C16 | C15 | 82.8° | 42.0° |
| C7 | C8 | C16 | C9 | 124.8° | 120.1° |
| C7 | C8 | C16 | H3 | 116.9° | 119.8° |
| C7 | C8 | C16 | C11 | 98.3° | 138.1° |
| C7 | C8 | C9 | H3 | 116.1° | 119.9° |
| C7 | C8 | C9 | C10 | 119.7° | 168.4° |
| C8 | C7 | N3 | H1 | 16.7° | 4.5° |
| C7 | C8 | C9 | H9 | 0.8° | 48.6° |
| C7 | C8 | C9 | H10 | 119.9° | 71.9° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.0° | 0.1° |
| C14 | C15 | C16 | C8 | 178.5° | 179.8° |
| C14 | C15 | C16 | C11 | 0.4° | 0.1° |
| C15 | C14 | C13 | H6 | 179.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.3° | 0.1° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | C15 | H7 | 178.7° | 179.9° |
| C14 | C13 | C12 | H8 | 179.9° | 180.0° |
| C15 | C16 | C8 | C11 | 178.9° | 179.9° |
| C15 | C16 | C8 | C9 | 152.4° | 162.1° |
| C15 | C16 | C11 | C12 | 0.8° | 0.3° |
| C15 | C16 | C11 | O1 | 175.6° | 179.4° |
| C15 | C16 | C8 | H3 | 34.1° | 77.8° |
| C13 | C12 | C11 | C16 | 1.0° | 0.2° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | O1 | 175.5° | 179.5° |
| C16 | C8 | C9 | H3 | 118.6° | 120.1° |
| C8 | C16 | C11 | C12 | 179.7° | 179.7° |
| C8 | C16 | C11 | O1 | 3.4° | 0.7° |
| C16 | C8 | C9 | C10 | 5.6° | 48.3° |
| C8 | C16 | C15 | H7 | 1.5° | 0.2° |
| C16 | C8 | C9 | H9 | 126.1° | 71.4° |
| C16 | C8 | C9 | H10 | 114.8° | 168.0° |
| C11 | C16 | C8 | C9 | 26.5° | 18.0° |
| C16 | C11 | C12 | O1 | 176.5° | 179.7° |
| C16 | C11 | O1 | C10 | 41.1° | 17.3° |
| C11 | C16 | C8 | H3 | 144.8° | 102.1° |
| C11 | C16 | C15 | H7 | 179.6° | 179.9° |
| C16 | C11 | C12 | H8 | 179.0° | 179.8° |
| C8 | C9 | C10 | O1 | 36.6° | 64.7° |
| C8 | C9 | C10 | H9 | 120.4° | 119.7° |
| C8 | C9 | C10 | H10 | 120.5° | 119.7° |
| C8 | C9 | C10 | H4 | 83.9° | 55.0° |
| C8 | C9 | C10 | H5 | 157.2° | 175.6° |
| C8 | C9 | H9 | H10 | 118.7° | 120.6° |
| C12 | C11 | O1 | C10 | 135.4° | 163.0° |
| C11 | C12 | C13 | H6 | 179.8° | 180.0° |
| C11 | O1 | C10 | C9 | 61.6° | 49.2° |
| C11 | O1 | C10 | H4 | 59.0° | 70.6° |
| C11 | O1 | C10 | H5 | 177.8° | 168.9° |
| O1 | C11 | C12 | H8 | 4.5° | 0.5° |
| O1 | C10 | C9 | H4 | 120.6° | 119.7° |
| O1 | C10 | C9 | H5 | 120.6° | 119.7° |
| O1 | C10 | H4 | H5 | 118.2° | 120.5° |
| O1 | C10 | C9 | H9 | 83.8° | 55.0° |
| O1 | C10 | C9 | H10 | 157.1° | 175.6° |
| C10 | C9 | C8 | H3 | 124.3° | 71.8° |
| C9 | C10 | H4 | H5 | 118.2° | 120.5° |
| C10 | C9 | H9 | H10 | 118.6° | 120.6° |
| H3 | C8 | C9 | H9 | 115.3° | 168.5° |
| H3 | C8 | C9 | H10 | 3.8° | 47.9° |
| H4 | C10 | C9 | H9 | 155.6° | 174.7° |
| H4 | C10 | C9 | H10 | 36.5° | 64.7° |
| H5 | C10 | C9 | H9 | 36.8° | 64.7° |
| H5 | C10 | C9 | H10 | 82.3° | 55.9° |
| H6 | C13 | C12 | H8 | 0.2° | 0.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H14 | C3 | C2 | H15 | 0.9° | 0.1° |
