UPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| O1 | C4 | doub | 1.21Å | 1.22Å | |
| C4 | N | sing | 1.35Å | 1.34Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C7 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| C | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C9 | sing | 1.40Å | 1.43Å | |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| C14 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | 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 | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | O1 | 120.7° | 120.0° |
| C5 | C4 | N | 117.2° | 120.0° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| O1 | C4 | N | 122.0° | 120.0° |
| C4 | N | C6 | 125.4° | 120.6° |
| C4 | N | C3 | 120.6° | 120.6° |
| C6 | N | C3 | 113.8° | 118.8° |
| N | C6 | C7 | 110.7° | 108.8° |
| N | C6 | H4 | 109.2° | 109.6° |
| N | C6 | H5 | 109.2° | 109.6° |
| N | C3 | C2 | 110.3° | 108.8° |
| N | C3 | H13 | 109.3° | 109.6° |
| N | C3 | H14 | 109.3° | 109.6° |
| C6 | C7 | C1 | 109.9° | 109.3° |
| C7 | C6 | H4 | 109.2° | 109.6° |
| C7 | C6 | H5 | 109.2° | 109.6° |
| C6 | C7 | H6 | 109.4° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| C3 | C2 | C1 | 109.0° | 109.3° |
| C2 | C3 | H13 | 109.2° | 109.6° |
| C2 | C3 | H14 | 109.2° | 109.6° |
| C3 | C2 | H15 | 109.6° | 109.6° |
| C3 | C2 | H16 | 109.6° | 109.5° |
| C7 | C1 | C2 | 110.5° | 109.6° |
| C7 | C1 | C | 111.0° | 109.4° |
| C1 | C7 | H6 | 109.4° | 109.5° |
| C1 | C7 | H7 | 109.4° | 109.5° |
| C7 | C1 | H17 | 108.0° | 109.5° |
| C2 | C1 | C | 111.0° | 109.5° |
| C1 | C2 | H15 | 109.6° | 109.5° |
| C1 | C2 | H16 | 109.6° | 109.5° |
| C2 | C1 | H17 | 108.0° | 109.5° |
| C1 | C | O | 120.7° | 120.0° |
| C1 | C | N1 | 117.9° | 120.0° |
| C | C1 | H17 | 108.3° | 109.4° |
| O | C | N1 | 121.4° | 120.0° |
| C | N1 | C9 | 124.0° | 120.0° |
| C | N1 | C8 | 119.7° | 120.0° |
| C9 | N1 | C8 | 116.3° | 120.0° |
| N1 | C9 | C14 | 119.8° | 120.0° |
| N1 | C9 | C10 | 119.9° | 120.1° |
| N1 | C8 | H8 | 109.5° | 109.5° |
| N1 | C8 | H9 | 109.4° | 109.5° |
| N1 | C8 | H10 | 109.4° | 109.5° |
| C9 | C14 | C13 | 119.5° | 119.9° |
| C14 | C9 | C10 | 120.0° | 119.9° |
| C9 | C14 | H18 | 120.2° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.1° |
| C14 | C13 | H12 | 119.8° | 119.9° |
| C13 | C14 | H18 | 120.3° | 120.1° |
| C9 | C10 | C11 | 119.7° | 119.9° |
| C9 | C10 | H11 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.2° |
| C12 | C13 | H12 | 119.8° | 120.0° |
| C13 | C12 | H19 | 120.0° | 119.9° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C11 | C10 | H11 | 120.2° | 120.0° |
| C10 | C11 | H20 | 119.8° | 119.9° |
| C11 | C12 | H19 | 120.0° | 119.9° |
| C12 | C11 | H20 | 119.8° | 120.0° |
| H1 | C5 | H2 | 109.4° | 109.4° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H8 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.7° |
| H15 | C2 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | O1 | N | 179.4° | 180.0° |
| C5 | C4 | N | C6 | 8.4° | 175.0° |
| C5 | C4 | N | C3 | 176.6° | 4.9° |
| C4 | C5 | H1 | H2 | 120.0° | 120.0° |
| C4 | C5 | H1 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| O1 | C4 | N | C6 | 172.2° | 5.0° |
| O1 | C4 | N | C3 | 2.8° | 175.0° |
| O1 | C4 | C5 | H1 | 0.0° | 174.8° |
| O1 | C4 | C5 | H2 | 120.0° | 65.2° |
| O1 | C4 | C5 | H3 | 120.0° | 54.8° |
| C4 | N | C6 | C3 | 175.3° | 179.9° |
| C4 | N | C6 | C7 | 118.4° | 126.4° |
| C4 | N | C3 | C2 | 116.8° | 126.3° |
| N | C4 | C5 | H1 | 179.4° | 5.2° |
| N | C4 | C5 | H2 | 60.6° | 114.8° |
| N | C4 | C5 | H3 | 59.4° | 125.2° |
| C4 | N | C6 | H4 | 121.4° | 6.5° |
| C4 | N | C6 | H5 | 1.7° | 113.8° |
| C4 | N | C3 | H13 | 3.3° | 6.6° |
| C4 | N | C3 | H14 | 123.1° | 113.9° |
| N | C6 | C7 | H4 | 120.2° | 119.8° |
| N | C6 | C7 | H5 | 120.2° | 119.9° |
| C6 | N | C3 | C2 | 58.7° | 53.6° |
| N | C6 | C7 | C1 | 54.5° | 54.6° |
| N | C6 | H4 | H5 | 119.4° | 120.3° |
| N | C6 | C7 | H6 | 174.6° | 174.6° |
| N | C6 | C7 | H7 | 65.6° | 65.3° |
| C6 | N | C3 | H13 | 178.8° | 173.4° |
| C6 | N | C3 | H14 | 61.4° | 66.2° |
| C3 | N | C6 | C7 | 56.9° | 53.6° |
| N | C3 | C2 | H13 | 120.1° | 119.8° |
| N | C3 | C2 | H14 | 120.1° | 119.8° |
| N | C3 | C2 | C1 | 57.7° | 54.6° |
| C3 | N | C6 | H4 | 63.3° | 173.4° |
| C3 | N | C6 | H5 | 177.0° | 66.3° |
| N | C3 | H13 | H14 | 119.7° | 120.4° |
| N | C3 | C2 | H15 | 62.2° | 65.3° |
| N | C3 | C2 | H16 | 177.6° | 174.5° |
| C6 | C7 | C1 | H6 | 120.1° | 119.9° |
| C6 | C7 | C1 | H7 | 120.1° | 119.9° |
| C6 | C7 | C1 | C2 | 56.2° | 61.4° |
| C6 | C7 | C1 | C | 179.7° | 178.6° |
| C7 | C6 | H4 | H5 | 119.5° | 120.3° |
| C6 | C7 | H6 | H7 | 119.8° | 120.1° |
| C6 | C7 | C1 | H17 | 61.7° | 58.7° |
| C3 | C2 | C1 | C7 | 57.7° | 61.4° |
| C3 | C2 | C1 | H15 | 119.9° | 120.0° |
| C3 | C2 | C1 | H16 | 119.9° | 119.9° |
| C3 | C2 | C1 | C | 178.8° | 178.6° |
| C2 | C3 | H13 | H14 | 119.6° | 120.4° |
| C3 | C2 | H15 | H16 | 120.2° | 120.1° |
| C3 | C2 | C1 | H17 | 60.2° | 58.7° |
| C7 | C1 | C2 | C | 123.5° | 120.0° |
| C7 | C1 | C2 | H17 | 117.9° | 120.1° |
| C7 | C1 | C | H17 | 118.4° | 119.9° |
| C7 | C1 | C | O | 85.0° | 0.1° |
| C7 | C1 | C | N1 | 97.4° | 180.0° |
| C1 | C7 | C6 | H4 | 65.7° | 174.4° |
| C1 | C7 | C6 | H5 | 174.6° | 65.3° |
| C1 | C7 | H6 | H7 | 119.8° | 120.1° |
| C7 | C1 | C2 | H15 | 62.3° | 58.6° |
| C7 | C1 | C2 | H16 | 177.6° | 178.7° |
| C2 | C1 | C | H17 | 118.4° | 120.0° |
| C2 | C1 | C | O | 38.3° | 120.0° |
| C2 | C1 | C | N1 | 139.4° | 59.9° |
| C2 | C1 | C7 | H6 | 176.3° | 178.7° |
| C2 | C1 | C7 | H7 | 63.9° | 58.6° |
| C1 | C2 | C3 | H13 | 177.8° | 174.4° |
| C1 | C2 | C3 | H14 | 62.4° | 65.1° |
| C1 | C2 | H15 | H16 | 120.2° | 120.0° |
| C1 | C | O | N1 | 177.5° | 179.9° |
| C1 | C | N1 | C9 | 11.2° | 174.5° |
| C1 | C | N1 | C8 | 168.4° | 5.3° |
| C | C1 | C7 | H6 | 60.2° | 58.6° |
| C | C1 | C7 | H7 | 59.6° | 61.5° |
| C | C1 | C2 | H15 | 61.3° | 61.4° |
| C | C1 | C2 | H16 | 58.9° | 58.7° |
| O | C | N1 | C9 | 166.4° | 5.4° |
| O | C | N1 | C8 | 14.0° | 174.8° |
| O | C | C1 | H17 | 156.6° | 120.0° |
| C | N1 | C9 | C8 | 179.7° | 179.9° |
| C | N1 | C9 | C14 | 96.3° | 114.6° |
| C | N1 | C9 | C10 | 77.3° | 65.3° |
| C | N1 | C8 | H8 | 180.0° | 89.7° |
| C | N1 | C8 | H9 | 60.0° | 30.2° |
| C | N1 | C8 | H10 | 60.0° | 150.3° |
| N1 | C | C1 | H17 | 21.0° | 60.1° |
| N1 | C9 | C14 | C10 | 173.6° | 179.9° |
| N1 | C9 | C14 | C13 | 170.7° | 180.0° |
| N1 | C9 | C10 | C11 | 170.6° | 180.0° |
| C9 | N1 | C8 | H8 | 0.3° | 90.1° |
| C9 | N1 | C8 | H9 | 119.7° | 150.0° |
| C9 | N1 | C8 | H10 | 120.3° | 29.9° |
| N1 | C9 | C10 | H11 | 9.4° | 0.3° |
| N1 | C9 | C14 | H18 | 9.3° | 0.1° |
| C8 | N1 | C9 | C14 | 83.3° | 65.3° |
| C8 | N1 | C9 | C10 | 103.0° | 114.8° |
| N1 | C8 | H8 | H9 | 120.0° | 120.0° |
| N1 | C8 | H8 | H10 | 119.9° | 120.0° |
| N1 | C8 | H9 | H10 | 120.0° | 120.1° |
| C9 | C14 | C13 | H18 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.6° | 0.3° |
| C14 | C9 | C10 | C11 | 3.0° | 0.1° |
| C14 | C9 | C10 | H11 | 177.0° | 179.8° |
| C9 | C14 | C13 | H12 | 179.4° | 179.7° |
| C13 | C14 | C9 | C10 | 3.0° | 0.1° |
| C14 | C13 | C12 | H12 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 1.7° | 0.5° |
| C14 | C13 | C12 | H19 | 178.3° | 179.5° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.7° | 0.3° |
| C10 | C9 | C14 | H18 | 177.0° | 180.0° |
| C9 | C10 | C11 | H20 | 179.3° | 179.8° |
| C13 | C12 | C11 | C10 | 1.7° | 0.5° |
| C13 | C12 | C11 | H19 | 180.0° | 180.0° |
| C12 | C13 | C14 | H18 | 179.4° | 179.8° |
| C13 | C12 | C11 | H20 | 178.3° | 179.5° |
| C10 | C11 | C12 | H20 | 180.0° | 179.9° |
| C10 | C11 | C12 | H19 | 178.3° | 179.4° |
| C12 | C11 | C10 | H11 | 179.3° | 180.0° |
| C11 | C12 | C13 | H12 | 178.2° | 180.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | C7 | H6 | 54.4° | 65.6° |
| H4 | C6 | C7 | H7 | 174.2° | 54.5° |
| H5 | C6 | C7 | H6 | 65.3° | 54.7° |
| H5 | C6 | C7 | H7 | 54.5° | 174.7° |
| H6 | C7 | C1 | H17 | 58.4° | 61.2° |
| H7 | C7 | C1 | H17 | 178.2° | 178.6° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | C11 | H20 | 0.7° | 0.1° |
| H12 | C13 | C14 | H18 | 0.6° | 0.4° |
| H12 | C13 | C12 | H19 | 1.7° | 0.0° |
| H13 | C3 | C2 | H15 | 57.9° | 54.4° |
| H13 | C3 | C2 | H16 | 62.2° | 65.7° |
| H14 | C3 | C2 | H15 | 177.6° | 174.9° |
| H14 | C3 | C2 | H16 | 57.5° | 54.8° |
| H15 | C2 | C1 | H17 | 179.8° | 178.7° |
| H16 | C2 | C1 | H17 | 59.7° | 61.3° |
| H19 | C12 | C11 | H20 | 1.7° | 0.5° |
