3UO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | N8 | sing | 1.39Å | 1.40Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.49Å | |
| N8 | C11 | sing | 1.35Å | 1.35Å | |
| O10 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | N9 | sing | 1.35Å | 1.35Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| C11 | O13 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.53Å | 1.48Å | |
| N9 | C16 | sing | 1.40Å | 1.41Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.37Å | |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| O22 | C23 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N8 | H4 | sing | 0.97Å | 1.00Å | |
| N9 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C5 | C6 | 123.7° | 121.0° |
| C5 | N4 | C3 | 117.5° | 122.0° |
| N4 | C5 | H2 | 118.1° | 119.5° |
| C5 | C6 | C1 | 118.6° | 119.2° |
| C6 | C5 | H2 | 118.1° | 119.5° |
| C5 | C6 | H3 | 120.7° | 120.4° |
| N4 | C3 | N8 | 112.9° | 119.7° |
| N4 | C3 | C2 | 123.1° | 120.7° |
| C6 | C1 | C2 | 119.1° | 118.2° |
| C6 | C1 | C7 | 119.6° | 120.9° |
| C1 | C6 | H3 | 120.7° | 120.4° |
| N8 | C3 | C2 | 124.0° | 119.6° |
| C3 | N8 | C11 | 128.5° | 120.0° |
| C3 | N8 | H4 | 115.7° | 120.1° |
| C3 | C2 | C1 | 118.0° | 119.0° |
| C3 | C2 | H1 | 121.0° | 120.6° |
| C2 | C1 | C7 | 121.2° | 120.9° |
| C1 | C2 | H1 | 121.0° | 120.5° |
| C1 | C7 | O10 | 120.8° | 120.0° |
| C1 | C7 | N9 | 115.9° | 120.0° |
| N8 | C11 | C12 | 114.5° | 120.0° |
| N8 | C11 | O13 | 123.8° | 120.0° |
| C11 | N8 | H4 | 115.8° | 120.0° |
| O10 | C7 | N9 | 123.3° | 120.0° |
| C7 | N9 | C16 | 125.9° | 120.0° |
| C7 | N9 | H5 | 117.0° | 120.0° |
| C11 | C12 | C14 | 117.5° | 117.5° |
| C11 | C12 | C15 | 117.7° | 117.5° |
| C12 | C11 | O13 | 121.7° | 120.0° |
| C11 | C12 | H6 | 116.6° | 115.5° |
| C14 | C12 | C15 | 58.9° | 60.0° |
| C12 | C14 | C15 | 60.6° | 60.0° |
| C14 | C12 | H6 | 116.8° | 117.5° |
| C12 | C14 | H7 | 119.9° | 117.5° |
| C12 | C14 | H8 | 119.9° | 117.5° |
| C12 | C15 | C14 | 60.5° | 60.0° |
| C15 | C12 | H6 | 116.8° | 117.5° |
| C12 | C15 | H9 | 119.9° | 117.5° |
| C12 | C15 | H10 | 119.9° | 117.5° |
| C15 | C14 | H7 | 119.9° | 117.5° |
| C15 | C14 | H8 | 119.9° | 117.5° |
| C14 | C15 | H9 | 119.9° | 117.5° |
| C14 | C15 | H10 | 119.9° | 117.5° |
| N9 | C16 | C17 | 128.4° | 120.5° |
| N9 | C16 | C21 | 116.0° | 120.5° |
| C16 | N9 | H5 | 117.1° | 120.0° |
| C16 | C17 | N18 | 125.6° | 120.7° |
| C17 | C16 | C21 | 115.6° | 119.0° |
| C16 | C17 | H11 | 117.2° | 119.6° |
| C17 | N18 | C19 | 116.5° | 121.9° |
| N18 | C17 | H11 | 117.2° | 119.7° |
| C16 | C21 | O22 | 114.5° | 120.9° |
| C16 | C21 | C20 | 120.5° | 118.3° |
| N18 | C19 | C20 | 123.7° | 121.0° |
| N18 | C19 | H12 | 118.2° | 119.5° |
| O22 | C21 | C20 | 124.6° | 120.8° |
| C21 | O22 | C23 | 117.7° | 117.0° |
| C21 | C20 | C19 | 118.1° | 119.2° |
| C21 | C20 | H13 | 120.9° | 120.4° |
| O22 | C23 | H14 | 109.5° | 109.5° |
| O22 | C23 | H15 | 109.4° | 109.5° |
| O22 | C23 | H16 | 109.5° | 109.5° |
| C20 | C19 | H12 | 118.2° | 119.5° |
| C19 | C20 | H13 | 121.0° | 120.4° |
| H7 | C14 | H8 | 109.4° | 115.5° |
| H9 | C15 | H10 | 109.5° | 115.6° |
| H14 | C23 | H15 | 109.5° | 109.5° |
| H14 | C23 | H16 | 109.5° | 109.4° |
| H15 | C23 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C5 | C6 | H2 | 180.0° | 179.7° |
| N4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C5 | N4 | C3 | N8 | 177.0° | 180.0° |
| C5 | N4 | C3 | C2 | 0.8° | 0.0° |
| N4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C6 | C5 | N4 | C3 | 0.5° | 0.3° |
| C5 | C6 | C1 | H3 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.4° | 0.6° |
| C5 | C6 | C1 | C7 | 179.5° | 179.7° |
| N4 | C3 | N8 | C2 | 177.8° | 180.0° |
| N4 | C3 | C2 | C1 | 0.5° | 0.0° |
| N4 | C3 | N8 | C11 | 175.5° | 5.1° |
| N4 | C3 | C2 | H1 | 179.5° | 180.0° |
| C3 | N4 | C5 | H2 | 179.5° | 180.0° |
| N4 | C3 | N8 | H4 | 4.5° | 174.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | C7 | 179.0° | 179.7° |
| C6 | C1 | C7 | O10 | 8.2° | 179.7° |
| C6 | C1 | C7 | N9 | 172.1° | 0.3° |
| C6 | C1 | C2 | H1 | 179.8° | 179.7° |
| C1 | C6 | C5 | H2 | 179.9° | 179.7° |
| N8 | C3 | C2 | C1 | 177.1° | 180.0° |
| C3 | N8 | C11 | H4 | 180.0° | 180.0° |
| C3 | N8 | C11 | C12 | 172.9° | 174.9° |
| C3 | N8 | C11 | O13 | 5.5° | 5.0° |
| N8 | C3 | C2 | H1 | 2.9° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C7 | 179.2° | 180.0° |
| C2 | C3 | N8 | C11 | 2.3° | 175.0° |
| C2 | C3 | N8 | H4 | 177.7° | 5.1° |
| C2 | C1 | C7 | O10 | 170.8° | 0.0° |
| C2 | C1 | C7 | N9 | 8.8° | 179.9° |
| C2 | C1 | C6 | H3 | 179.6° | 179.9° |
| C1 | C7 | O10 | N9 | 179.6° | 180.0° |
| C1 | C7 | N9 | C16 | 175.4° | 174.4° |
| C7 | C1 | C2 | H1 | 0.8° | 0.1° |
| C7 | C1 | C6 | H3 | 0.5° | 0.3° |
| C1 | C7 | N9 | H5 | 4.6° | 5.5° |
| N8 | C11 | C12 | O13 | 178.4° | 180.0° |
| N8 | C11 | C12 | C14 | 143.2° | 180.0° |
| N8 | C11 | C12 | C15 | 149.4° | 111.4° |
| N8 | C11 | C12 | H6 | 2.9° | 34.3° |
| O10 | C7 | N9 | C16 | 4.2° | 5.6° |
| O10 | C7 | N9 | H5 | 175.8° | 174.5° |
| C7 | N9 | C16 | H5 | 180.0° | 179.9° |
| C7 | N9 | C16 | C17 | 18.8° | 24.7° |
| C7 | N9 | C16 | C21 | 160.3° | 155.6° |
| C11 | C12 | C14 | C15 | 107.3° | 107.5° |
| C11 | C12 | C14 | H6 | 146.1° | 145.0° |
| C11 | C12 | C15 | H6 | 146.4° | 145.0° |
| C12 | C11 | N8 | H4 | 7.2° | 5.1° |
| C11 | C12 | C14 | H7 | 143.0° | 145.0° |
| C11 | C12 | C14 | H8 | 2.3° | 0.1° |
| C11 | C12 | C15 | H9 | 2.6° | 0.0° |
| C11 | C12 | C15 | H10 | 143.3° | 145.0° |
| C14 | C12 | C15 | H6 | 106.6° | 107.5° |
| C14 | C12 | C11 | O13 | 35.2° | 0.1° |
| C12 | C14 | C15 | H7 | 109.6° | 107.5° |
| C12 | C14 | C15 | H8 | 109.6° | 107.5° |
| C12 | C14 | H7 | H8 | 144.4° | 145.6° |
| C14 | C12 | C15 | H9 | 109.6° | 107.5° |
| C14 | C12 | C15 | H10 | 109.6° | 107.5° |
| C15 | C12 | C11 | O13 | 32.2° | 68.6° |
| C12 | C15 | H9 | H10 | 144.5° | 145.7° |
| O13 | C11 | N8 | H4 | 174.5° | 175.0° |
| O13 | C11 | C12 | H6 | 178.7° | 145.6° |
| C15 | C14 | H7 | H8 | 144.4° | 145.7° |
| C14 | C15 | H9 | H10 | 144.5° | 145.7° |
| N9 | C16 | C17 | C21 | 179.1° | 179.7° |
| N9 | C16 | C17 | N18 | 177.5° | 180.0° |
| N9 | C16 | C21 | O22 | 10.0° | 0.0° |
| N9 | C16 | C21 | C20 | 176.7° | 179.7° |
| N9 | C16 | C17 | H11 | 2.5° | 0.0° |
| C16 | C17 | N18 | H11 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C21 | O22 | 170.8° | 179.8° |
| C17 | C16 | C21 | C20 | 2.5° | 0.5° |
| C17 | C16 | N9 | H5 | 161.2° | 155.2° |
| N18 | C17 | C16 | C21 | 1.6° | 0.3° |
| C17 | N18 | C19 | C20 | 0.8° | 0.0° |
| C17 | N18 | C19 | H12 | 179.2° | 180.0° |
| C16 | C21 | O22 | C20 | 173.0° | 179.7° |
| C16 | C21 | O22 | C23 | 156.4° | 180.0° |
| C16 | C21 | C20 | C19 | 2.0° | 0.5° |
| C21 | C16 | N9 | H5 | 19.7° | 24.5° |
| C21 | C16 | C17 | H11 | 178.4° | 179.8° |
| C16 | C21 | C20 | H13 | 178.0° | 179.8° |
| N18 | C19 | C20 | C21 | 0.2° | 0.3° |
| N18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C19 | N18 | C17 | H11 | 179.9° | 180.0° |
| N18 | C19 | C20 | H13 | 179.8° | 179.9° |
| O22 | C21 | C20 | C19 | 170.7° | 179.8° |
| O22 | C21 | C20 | H13 | 9.3° | 0.1° |
| C21 | O22 | C23 | H14 | 180.0° | 60.1° |
| C21 | O22 | C23 | H15 | 60.0° | 60.0° |
| C21 | O22 | C23 | H16 | 60.0° | 180.0° |
| C20 | C21 | O22 | C23 | 16.6° | 0.3° |
| C21 | C20 | C19 | H13 | 180.0° | 179.7° |
| C21 | C20 | C19 | H12 | 179.8° | 179.7° |
| O22 | C23 | H14 | H15 | 120.0° | 120.0° |
| O22 | C23 | H14 | H16 | 120.0° | 120.0° |
| O22 | C23 | H15 | H16 | 120.0° | 120.1° |
| H2 | C5 | C6 | H3 | 0.1° | 0.3° |
| H6 | C12 | C14 | H7 | 3.0° | 0.0° |
| H6 | C12 | C14 | H8 | 143.8° | 145.0° |
| H6 | C12 | C15 | H9 | 143.8° | 145.0° |
| H6 | C12 | C15 | H10 | 3.0° | 0.0° |
| H7 | C14 | C15 | H9 | 140.8° | 145.1° |
| H7 | C14 | C15 | H10 | 0.0° | 0.0° |
| H8 | C14 | C15 | H9 | 0.1° | 0.1° |
| H8 | C14 | C15 | H10 | 140.7° | 145.0° |
| H12 | C19 | C20 | H13 | 0.2° | 0.0° |
| H14 | C23 | H15 | H16 | 120.0° | 119.9° |
