UJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N4 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| N4 | C11 | sing | 1.47Å | 1.47Å | |
| C13 | O2 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | O2 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | N3 | sing | 1.40Å | 1.41Å | |
| N3 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | C4 | sing | 1.48Å | 1.48Å | |
| C17 | C16 | sing | 1.51Å | 1.49Å | |
| C4 | C16 | sing | 1.42Å | 1.38Å | Aromatic |
| C4 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.35Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| N4 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C12 | C13 | 111.0° | 109.3° |
| C12 | N4 | C11 | 110.5° | 110.7° |
| N4 | C12 | H11 | 109.1° | 109.5° |
| N4 | C12 | H12 | 109.1° | 109.5° |
| C12 | N4 | H22 | 109.2° | 111.1° |
| C12 | C13 | O2 | 111.0° | 109.3° |
| C13 | C12 | H11 | 109.1° | 109.5° |
| C13 | C12 | H12 | 109.1° | 109.6° |
| C12 | C13 | H13 | 109.1° | 109.5° |
| C12 | C13 | H14 | 109.1° | 109.5° |
| N4 | C11 | C10 | 110.4° | 109.3° |
| N4 | C11 | H9 | 109.3° | 109.5° |
| N4 | C11 | H10 | 109.2° | 109.5° |
| C11 | N4 | H22 | 109.2° | 111.0° |
| C13 | O2 | C10 | 111.3° | 113.8° |
| O2 | C13 | H13 | 109.1° | 109.5° |
| O2 | C13 | H14 | 109.1° | 109.6° |
| C11 | C10 | O2 | 110.2° | 109.3° |
| C11 | C10 | C9 | 113.5° | 109.5° |
| C11 | C10 | H8 | 107.9° | 109.5° |
| C10 | C11 | H9 | 109.2° | 109.5° |
| C10 | C11 | H10 | 109.3° | 109.5° |
| O2 | C10 | C9 | 107.9° | 109.5° |
| O2 | C10 | H8 | 109.2° | 109.5° |
| C10 | C9 | C14 | 121.2° | 119.9° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C9 | C10 | H8 | 108.0° | 109.6° |
| C14 | C9 | C8 | 118.7° | 120.1° |
| C9 | C14 | C15 | 121.0° | 120.1° |
| C9 | C14 | H15 | 119.5° | 120.0° |
| C9 | C8 | C7 | 120.8° | 120.1° |
| C9 | C8 | H7 | 119.6° | 119.9° |
| C14 | C15 | C6 | 119.9° | 119.9° |
| C15 | C14 | H15 | 119.5° | 120.0° |
| C14 | C15 | H16 | 120.1° | 120.0° |
| C8 | C7 | C6 | 120.2° | 119.9° |
| C8 | C7 | H6 | 119.9° | 120.1° |
| C7 | C8 | H7 | 119.6° | 120.0° |
| C15 | C6 | C7 | 119.5° | 119.9° |
| C15 | C6 | N3 | 120.2° | 120.1° |
| C6 | C15 | H16 | 120.0° | 120.1° |
| C7 | C6 | N3 | 120.4° | 120.1° |
| C6 | C7 | H6 | 119.9° | 120.0° |
| C6 | N3 | C5 | 128.1° | 120.0° |
| C6 | N3 | H21 | 116.0° | 120.0° |
| N3 | C5 | O1 | 123.8° | 120.0° |
| N3 | C5 | C4 | 115.7° | 120.0° |
| C5 | N3 | H21 | 116.0° | 120.0° |
| O1 | C5 | C4 | 120.4° | 120.0° |
| C5 | C4 | C16 | 131.0° | 126.5° |
| C5 | C4 | N2 | 119.8° | 126.5° |
| C17 | C16 | C4 | 129.2° | 127.3° |
| C17 | C16 | C3 | 123.9° | 127.2° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| C16 | C17 | H19 | 109.4° | 109.4° |
| C16 | C4 | N2 | 109.2° | 107.0° |
| C4 | C16 | C3 | 106.9° | 105.5° |
| C4 | N2 | N1 | 106.2° | 110.0° |
| C16 | C3 | N1 | 106.4° | 107.2° |
| C16 | C3 | C2 | 131.5° | 126.4° |
| N2 | N1 | C3 | 111.3° | 110.3° |
| N2 | N1 | H20 | 124.4° | 124.8° |
| N1 | C3 | C2 | 122.1° | 126.4° |
| C3 | N1 | H20 | 124.3° | 124.9° |
| C3 | C2 | C1 | 113.5° | 109.5° |
| C3 | C2 | H4 | 108.5° | 109.4° |
| C3 | C2 | H5 | 108.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.5° | 109.5° |
| C1 | C2 | H5 | 108.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.4° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H19 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C12 | C13 | H11 | 120.2° | 119.9° |
| N4 | C12 | C13 | H12 | 120.2° | 119.9° |
| C12 | N4 | C11 | H22 | 120.2° | 123.8° |
| N4 | C12 | C13 | O2 | 35.4° | 56.8° |
| C12 | N4 | C11 | C10 | 24.2° | 58.6° |
| C12 | N4 | C11 | H9 | 144.4° | 178.5° |
| C12 | N4 | C11 | H10 | 95.9° | 61.3° |
| N4 | C12 | H11 | H12 | 119.4° | 120.0° |
| N4 | C12 | C13 | H13 | 155.7° | 63.1° |
| N4 | C12 | C13 | H14 | 84.8° | 176.8° |
| C13 | C12 | N4 | C11 | 63.2° | 58.6° |
| C12 | C13 | O2 | H13 | 120.2° | 119.9° |
| C12 | C13 | O2 | H14 | 120.2° | 119.9° |
| C12 | C13 | O2 | C10 | 28.7° | 58.6° |
| C13 | C12 | H11 | H12 | 119.3° | 120.2° |
| C12 | C13 | H13 | H14 | 119.3° | 120.0° |
| C13 | C12 | N4 | H22 | 56.9° | 177.6° |
| N4 | C11 | C10 | H9 | 120.2° | 119.9° |
| N4 | C11 | C10 | H10 | 120.1° | 119.9° |
| N4 | C11 | C10 | O2 | 39.0° | 56.8° |
| N4 | C11 | C10 | C9 | 160.2° | 176.7° |
| N4 | C11 | C10 | H8 | 80.2° | 63.1° |
| N4 | C11 | H9 | H10 | 119.6° | 120.1° |
| C11 | N4 | C12 | H11 | 57.0° | 61.4° |
| C11 | N4 | C12 | H12 | 176.6° | 178.6° |
| C13 | O2 | C10 | C11 | 68.6° | 58.6° |
| C13 | O2 | C10 | C9 | 166.9° | 178.6° |
| C13 | O2 | C10 | H8 | 49.7° | 61.3° |
| O2 | C13 | C12 | H11 | 84.8° | 63.1° |
| O2 | C13 | C12 | H12 | 155.6° | 176.7° |
| O2 | C13 | H13 | H14 | 119.3° | 120.2° |
| C11 | C10 | O2 | C9 | 124.5° | 119.9° |
| C11 | C10 | O2 | H8 | 118.4° | 119.9° |
| C11 | C10 | C9 | H8 | 119.6° | 120.1° |
| C11 | C10 | C9 | C14 | 17.7° | 100.2° |
| C11 | C10 | C9 | C8 | 162.7° | 79.8° |
| C10 | C11 | H9 | H10 | 119.6° | 120.1° |
| C10 | C11 | N4 | H22 | 95.9° | 177.6° |
| O2 | C10 | C9 | H8 | 117.9° | 120.1° |
| O2 | C10 | C9 | C14 | 140.2° | 140.0° |
| O2 | C10 | C9 | C8 | 40.2° | 40.0° |
| O2 | C10 | C11 | H9 | 81.2° | 176.8° |
| O2 | C10 | C11 | H10 | 159.1° | 63.1° |
| C10 | O2 | C13 | H13 | 91.5° | 61.3° |
| C10 | O2 | C13 | H14 | 149.0° | 178.6° |
| C10 | C9 | C14 | C8 | 179.6° | 180.0° |
| C10 | C9 | C14 | C15 | 179.6° | 179.9° |
| C10 | C9 | C8 | C7 | 179.5° | 180.0° |
| C10 | C9 | C8 | H7 | 0.5° | 0.0° |
| C9 | C10 | C11 | H9 | 40.0° | 63.3° |
| C9 | C10 | C11 | H10 | 79.7° | 56.8° |
| C10 | C9 | C14 | H15 | 0.4° | 0.0° |
| C9 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C14 | C15 | C6 | 0.1° | 0.1° |
| C14 | C9 | C8 | H7 | 179.9° | 180.0° |
| C14 | C9 | C10 | H8 | 101.9° | 19.9° |
| C9 | C14 | C15 | H16 | 179.9° | 179.9° |
| C8 | C9 | C14 | C15 | 0.0° | 0.1° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C9 | C8 | C7 | H6 | 179.8° | 179.7° |
| C8 | C9 | C10 | H8 | 77.7° | 160.1° |
| C8 | C9 | C14 | H15 | 180.0° | 180.0° |
| C14 | C15 | C6 | H16 | 180.0° | 180.0° |
| C14 | C15 | C6 | C7 | 0.2° | 0.0° |
| C14 | C15 | C6 | N3 | 179.9° | 179.7° |
| C8 | C7 | C6 | C15 | 0.2° | 0.1° |
| C8 | C7 | C6 | H6 | 180.0° | 179.8° |
| C8 | C7 | C6 | N3 | 180.0° | 179.7° |
| C15 | C6 | C7 | N3 | 179.8° | 179.7° |
| C15 | C6 | N3 | C5 | 171.8° | 33.5° |
| C15 | C6 | C7 | H6 | 179.8° | 179.7° |
| C6 | C15 | C14 | H15 | 179.9° | 180.0° |
| C15 | C6 | N3 | H21 | 8.1° | 146.5° |
| C7 | C6 | N3 | C5 | 8.4° | 146.8° |
| C6 | C7 | C8 | H7 | 179.8° | 179.9° |
| C7 | C6 | C15 | H16 | 179.8° | 180.0° |
| C7 | C6 | N3 | H21 | 171.6° | 33.2° |
| C6 | N3 | C5 | H21 | 180.0° | 180.0° |
| C6 | N3 | C5 | O1 | 14.2° | 5.3° |
| C6 | N3 | C5 | C4 | 165.3° | 174.8° |
| N3 | C6 | C7 | H6 | 0.0° | 0.1° |
| N3 | C6 | C15 | H16 | 0.1° | 0.3° |
| N3 | C5 | O1 | C4 | 179.5° | 179.9° |
| N3 | C5 | C4 | C16 | 1.9° | 180.0° |
| N3 | C5 | C4 | N2 | 177.7° | 0.4° |
| O1 | C5 | C4 | C16 | 178.5° | 0.1° |
| O1 | C5 | C4 | N2 | 1.8° | 179.7° |
| O1 | C5 | N3 | H21 | 165.8° | 174.7° |
| C5 | C4 | C16 | C17 | 0.7° | 0.1° |
| C5 | C4 | C16 | N2 | 179.6° | 179.7° |
| C5 | C4 | C16 | C3 | 179.7° | 179.9° |
| C5 | C4 | N2 | N1 | 179.8° | 179.9° |
| C4 | C5 | N3 | H21 | 14.7° | 5.2° |
| C17 | C16 | C4 | C3 | 179.7° | 180.0° |
| C17 | C16 | C4 | N2 | 179.7° | 179.7° |
| C17 | C16 | C3 | N1 | 179.6° | 180.0° |
| C17 | C16 | C3 | C2 | 0.3° | 0.3° |
| C16 | C17 | H17 | H18 | 120.0° | 120.0° |
| C16 | C17 | H17 | H19 | 120.0° | 119.9° |
| C16 | C17 | H18 | H19 | 120.0° | 120.0° |
| C16 | C4 | N2 | N1 | 0.1° | 0.5° |
| C4 | C16 | C3 | N1 | 0.1° | 0.0° |
| C4 | C16 | C3 | C2 | 179.4° | 179.7° |
| C4 | C16 | C17 | H17 | 89.8° | 90.0° |
| C4 | C16 | C17 | H18 | 150.2° | 150.0° |
| C4 | C16 | C17 | H19 | 30.2° | 30.0° |
| N2 | C4 | C16 | C3 | 0.0° | 0.3° |
| C4 | N2 | N1 | C3 | 0.2° | 0.5° |
| C4 | N2 | N1 | H20 | 179.8° | 179.5° |
| C16 | C3 | N1 | N2 | 0.2° | 0.3° |
| C16 | C3 | N1 | C2 | 179.4° | 179.7° |
| C16 | C3 | C2 | C1 | 53.2° | 85.3° |
| C16 | C3 | C2 | H4 | 67.4° | 34.7° |
| C16 | C3 | C2 | H5 | 173.8° | 154.7° |
| C3 | C16 | C17 | H17 | 89.8° | 90.1° |
| C3 | C16 | C17 | H18 | 30.2° | 30.0° |
| C3 | C16 | C17 | H19 | 150.1° | 150.0° |
| C16 | C3 | N1 | H20 | 179.8° | 179.7° |
| N2 | N1 | C3 | H20 | 180.0° | 180.0° |
| N2 | N1 | C3 | C2 | 179.6° | 180.0° |
| N1 | C3 | C2 | C1 | 127.5° | 95.1° |
| N1 | C3 | C2 | H4 | 111.9° | 144.9° |
| N1 | C3 | C2 | H5 | 6.9° | 24.9° |
| C3 | C2 | C1 | H4 | 120.6° | 120.0° |
| C3 | C2 | C1 | H5 | 120.6° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 118.2° | 120.0° |
| C2 | C3 | N1 | H20 | 0.4° | 0.0° |
| 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 | H4 | H5 | 118.2° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 59.4° | 60.0° |
| H1 | C1 | C2 | H5 | 59.4° | 60.0° |
| H2 | C1 | C2 | H4 | 179.4° | 60.0° |
| H2 | C1 | C2 | H5 | 60.6° | 180.0° |
| H3 | C1 | C2 | H4 | 60.6° | 180.0° |
| H3 | C1 | C2 | H5 | 179.4° | 60.0° |
| H6 | C7 | C8 | H7 | 0.2° | 0.3° |
| H8 | C10 | C11 | H9 | 159.7° | 56.8° |
| H8 | C10 | C11 | H10 | 40.0° | 177.0° |
| H9 | C11 | N4 | H22 | 24.2° | 57.6° |
| H10 | C11 | N4 | H22 | 143.9° | 62.5° |
| H11 | C12 | C13 | H13 | 35.4° | 176.9° |
| H11 | C12 | C13 | H14 | 154.9° | 56.9° |
| H11 | C12 | N4 | H22 | 177.2° | 62.4° |
| H12 | C12 | C13 | H13 | 84.1° | 56.8° |
| H12 | C12 | C13 | H14 | 35.4° | 63.3° |
| H12 | C12 | N4 | H22 | 63.3° | 57.7° |
| H15 | C14 | C15 | H16 | 0.1° | 0.0° |
| H17 | C17 | H18 | H19 | 120.0° | 120.0° |
