6UU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N9 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.47Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C7 | sing | 1.47Å | 1.47Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | P1 | sing | 1.68Å | 1.72Å | |
| O2 | P1 | doub | 1.48Å | 1.52Å | |
| P1 | O3 | sing | 1.61Å | 1.51Å | |
| P1 | O1 | sing | 1.61Å | 1.77Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 1.01Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| N9 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C10 | 119.3° | 119.8° |
| C15 | C14 | C13 | 121.8° | 120.7° |
| C15 | C14 | H3 | 119.1° | 119.7° |
| C14 | C15 | H4 | 120.4° | 120.1° |
| C15 | C10 | N9 | 135.3° | 133.5° |
| C15 | C10 | C11 | 118.2° | 119.3° |
| C10 | C15 | H4 | 120.4° | 120.1° |
| C14 | C13 | C12 | 121.0° | 120.5° |
| C14 | C13 | H2 | 119.5° | 119.7° |
| C13 | C14 | H3 | 119.1° | 119.6° |
| N9 | C10 | C11 | 106.6° | 107.1° |
| C10 | N9 | C8 | 112.0° | 109.9° |
| C10 | N9 | H10 | 123.9° | 125.0° |
| C10 | C11 | C12 | 121.6° | 119.9° |
| C10 | C11 | C7 | 105.9° | 106.0° |
| C13 | C12 | C11 | 118.2° | 119.7° |
| C13 | C12 | H1 | 120.9° | 120.1° |
| C12 | C13 | H2 | 119.5° | 119.7° |
| N9 | C8 | C7 | 110.1° | 109.9° |
| N9 | C8 | H11 | 125.0° | 125.0° |
| C8 | N9 | H10 | 124.0° | 125.0° |
| C12 | C11 | C7 | 132.5° | 134.0° |
| C11 | C12 | H1 | 120.9° | 120.1° |
| C11 | C7 | C8 | 105.4° | 107.0° |
| C11 | C7 | C6 | 126.1° | 126.5° |
| C8 | C7 | C6 | 128.5° | 126.5° |
| C7 | C8 | H11 | 125.0° | 125.0° |
| C7 | C6 | C5 | 110.0° | 109.5° |
| C7 | C6 | H8 | 109.3° | 109.5° |
| C7 | C6 | H9 | 109.3° | 109.4° |
| C6 | C5 | N4 | 109.3° | 109.5° |
| C6 | C5 | H6 | 109.5° | 109.4° |
| C6 | C5 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.4° | 109.4° |
| C5 | C6 | H9 | 109.3° | 109.5° |
| C5 | N4 | P1 | 121.2° | 111.0° |
| C5 | N4 | H5 | 106.5° | 111.0° |
| N4 | C5 | H6 | 109.5° | 109.5° |
| N4 | C5 | H7 | 109.5° | 109.5° |
| N4 | P1 | O2 | 112.9° | 109.5° |
| N4 | P1 | O3 | 109.4° | 109.4° |
| N4 | P1 | O1 | 105.6° | 109.5° |
| P1 | N4 | H5 | 106.5° | 111.0° |
| O2 | P1 | O3 | 119.0° | 109.5° |
| O2 | P1 | O1 | 104.0° | 109.5° |
| O3 | P1 | O1 | 104.6° | 109.4° |
| P1 | O3 | H12 | 109.5° | 114.0° |
| P1 | O1 | H13 | 109.5° | 114.0° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H8 | C6 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C10 | H4 | 180.0° | 179.7° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C14 | C15 | C10 | N9 | 179.7° | 179.6° |
| C14 | C15 | C10 | C11 | 0.3° | 0.5° |
| C15 | C14 | C13 | C12 | 0.5° | 0.1° |
| C15 | C14 | C13 | H2 | 179.5° | 179.9° |
| C10 | C15 | C14 | C13 | 0.3° | 0.3° |
| C15 | C10 | N9 | C11 | 179.4° | 179.1° |
| C15 | C10 | N9 | C8 | 180.0° | 179.6° |
| C15 | C10 | C11 | C12 | 0.4° | 0.5° |
| C15 | C10 | C11 | C7 | 179.7° | 179.7° |
| C10 | C15 | C14 | H3 | 179.6° | 179.7° |
| C15 | C10 | N9 | H10 | 0.1° | 0.7° |
| C14 | C13 | C12 | H2 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.5° | 0.1° |
| C14 | C13 | C12 | H1 | 179.5° | 180.0° |
| C13 | C14 | C15 | H4 | 179.7° | 180.0° |
| C10 | N9 | C8 | H10 | 180.0° | 179.7° |
| N9 | C10 | C11 | C12 | 180.0° | 179.8° |
| N9 | C10 | C11 | C7 | 0.8° | 0.4° |
| C10 | N9 | C8 | C7 | 0.2° | 0.3° |
| N9 | C10 | C15 | H4 | 0.3° | 0.7° |
| C10 | N9 | C8 | H11 | 179.9° | 179.7° |
| C10 | C11 | C12 | C13 | 0.5° | 0.3° |
| C11 | C10 | N9 | C8 | 0.6° | 0.4° |
| C10 | C11 | C12 | C7 | 179.0° | 179.8° |
| C10 | C11 | C7 | C8 | 0.7° | 0.2° |
| C10 | C11 | C7 | C6 | 179.8° | 179.7° |
| C10 | C11 | C12 | H1 | 179.5° | 179.8° |
| C11 | C10 | C15 | H4 | 179.7° | 179.8° |
| C11 | C10 | N9 | H10 | 179.4° | 179.9° |
| C13 | C12 | C11 | H1 | 180.0° | 179.9° |
| C13 | C12 | C11 | C7 | 179.5° | 179.9° |
| C12 | C13 | C14 | H3 | 179.5° | 179.9° |
| N9 | C8 | C7 | C11 | 0.4° | 0.0° |
| N9 | C8 | C7 | H11 | 180.0° | 180.0° |
| N9 | C8 | C7 | C6 | 179.8° | 180.0° |
| C12 | C11 | C7 | C8 | 179.8° | 180.0° |
| C12 | C11 | C7 | C6 | 0.7° | 0.0° |
| C11 | C12 | C13 | H2 | 179.4° | 179.9° |
| C11 | C7 | C8 | C6 | 179.5° | 180.0° |
| C11 | C7 | C6 | C5 | 141.6° | 84.9° |
| C7 | C11 | C12 | H1 | 0.5° | 0.0° |
| C11 | C7 | C6 | H8 | 21.5° | 35.0° |
| C11 | C7 | C6 | H9 | 98.3° | 155.0° |
| C11 | C7 | C8 | H11 | 179.6° | 180.0° |
| C8 | C7 | C6 | C5 | 39.0° | 95.0° |
| C8 | C7 | C6 | H8 | 159.1° | 145.0° |
| C8 | C7 | C6 | H9 | 81.1° | 25.0° |
| C7 | C8 | N9 | H10 | 179.8° | 180.0° |
| C7 | C6 | C5 | H8 | 120.1° | 120.0° |
| C7 | C6 | C5 | H9 | 120.1° | 120.0° |
| C7 | C6 | C5 | N4 | 173.0° | 180.0° |
| C7 | C6 | C5 | H6 | 53.0° | 60.0° |
| C7 | C6 | C5 | H7 | 67.0° | 60.0° |
| C7 | C6 | H8 | H9 | 119.7° | 120.0° |
| C6 | C7 | C8 | H11 | 0.1° | 0.0° |
| C6 | C5 | N4 | H6 | 120.0° | 120.0° |
| C6 | C5 | N4 | H7 | 120.0° | 120.0° |
| C6 | C5 | N4 | P1 | 156.8° | 135.0° |
| C6 | C5 | N4 | H5 | 35.1° | 101.0° |
| C6 | C5 | H6 | H7 | 120.1° | 120.0° |
| C5 | C6 | H8 | H9 | 119.8° | 120.0° |
| C5 | N4 | P1 | H5 | 121.6° | 124.0° |
| C5 | N4 | P1 | O2 | 48.0° | 180.0° |
| C5 | N4 | P1 | O3 | 177.0° | 60.0° |
| C5 | N4 | P1 | O1 | 64.9° | 60.0° |
| N4 | C5 | H6 | H7 | 120.1° | 120.0° |
| N4 | C5 | C6 | H8 | 66.9° | 60.0° |
| N4 | C5 | C6 | H9 | 52.9° | 60.0° |
| N4 | P1 | O2 | O3 | 130.2° | 120.0° |
| N4 | P1 | O2 | O1 | 114.0° | 120.1° |
| N4 | P1 | O3 | O1 | 112.7° | 120.0° |
| P1 | N4 | C5 | H6 | 83.3° | 105.0° |
| P1 | N4 | C5 | H7 | 36.8° | 15.0° |
| N4 | P1 | O3 | H12 | 131.8° | 180.0° |
| N4 | P1 | O1 | H13 | 119.1° | 59.9° |
| O2 | P1 | O3 | O1 | 115.5° | 120.0° |
| O2 | P1 | N4 | H5 | 169.7° | 56.0° |
| O2 | P1 | O3 | H12 | 0.0° | 60.0° |
| O2 | P1 | O1 | H13 | 0.0° | 180.0° |
| O3 | P1 | N4 | H5 | 55.4° | 64.0° |
| O3 | P1 | O1 | H13 | 125.5° | 60.1° |
| O1 | P1 | N4 | H5 | 56.7° | 176.0° |
| O1 | P1 | O3 | H12 | 115.5° | 60.0° |
| H1 | C12 | C13 | H2 | 0.6° | 0.1° |
| H2 | C13 | C14 | H3 | 0.5° | 0.1° |
| H3 | C14 | C15 | H4 | 0.4° | 0.0° |
| H5 | N4 | C5 | H6 | 155.1° | 19.0° |
| H5 | N4 | C5 | H7 | 84.8° | 139.0° |
| H6 | C5 | C6 | H8 | 173.1° | 180.0° |
| H6 | C5 | C6 | H9 | 67.0° | 60.0° |
| H7 | C5 | C6 | H8 | 53.0° | 60.0° |
| H7 | C5 | C6 | H9 | 172.9° | 179.9° |
| H11 | C8 | N9 | H10 | 0.2° | 0.0° |
