5U4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | N18 | sing | 1.40Å | 1.40Å | Aromatic |
| N20 | C21 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | N14 | sing | 1.46Å | 1.47Å | |
| N18 | C17 | sing | 1.35Å | 1.35Å | Aromatic |
| N22 | C21 | sing | 1.40Å | 1.39Å | |
| C21 | C23 | sing | 1.46Å | 1.47Å | Aromatic |
| N14 | N16 | sing | 1.40Å | 1.40Å | Aromatic |
| N14 | C13 | sing | 1.35Å | 1.35Å | Aromatic |
| N16 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.34Å | Aromatic |
| C17 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C10 | sing | 1.46Å | 1.46Å | |
| C23 | C24 | sing | 1.41Å | 1.43Å | |
| C11 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| C10 | C9 | doub | 1.36Å | 1.35Å | |
| C24 | O25 | doub | 1.22Å | 1.24Å | |
| C24 | N8 | sing | 1.35Å | 1.38Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N8 | sing | 1.36Å | 1.36Å | |
| N8 | C7 | sing | 1.40Å | 1.41Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | N20 | C21 | 109.8° | 109.7° |
| N20 | N18 | C17 | 109.3° | 109.3° |
| N20 | N18 | H14 | 125.4° | 125.4° |
| N20 | C21 | N22 | 123.5° | 126.3° |
| N20 | C21 | C23 | 107.8° | 107.4° |
| C15 | N14 | N16 | 128.2° | 125.9° |
| C15 | N14 | C13 | 123.2° | 126.0° |
| N14 | C15 | H5 | 109.5° | 109.5° |
| N14 | C15 | H6 | 109.4° | 109.5° |
| N14 | C15 | H7 | 109.4° | 109.5° |
| N18 | C17 | C23 | 107.9° | 107.2° |
| N18 | C17 | C10 | 132.8° | 134.5° |
| C17 | N18 | H14 | 125.3° | 125.3° |
| N22 | C21 | C23 | 128.6° | 126.3° |
| C21 | N22 | H15 | 109.5° | 120.0° |
| C21 | N22 | H16 | 109.4° | 120.0° |
| C21 | C23 | C17 | 105.2° | 106.3° |
| C21 | C23 | C24 | 136.4° | 134.5° |
| N16 | N14 | C13 | 108.7° | 108.1° |
| N14 | N16 | C11 | 106.7° | 108.1° |
| N14 | C13 | C12 | 108.3° | 108.0° |
| N14 | C13 | H4 | 125.9° | 126.0° |
| N16 | C11 | C12 | 108.7° | 107.9° |
| N16 | C11 | C10 | 128.7° | 126.0° |
| C13 | C12 | C11 | 107.6° | 107.8° |
| C12 | C13 | H4 | 125.8° | 126.0° |
| C13 | C12 | H13 | 126.2° | 126.1° |
| C23 | C17 | C10 | 119.3° | 118.3° |
| C17 | C23 | C24 | 118.4° | 119.2° |
| C17 | C10 | C11 | 120.2° | 120.6° |
| C17 | C10 | C9 | 119.5° | 118.8° |
| C23 | C24 | O25 | 119.3° | 119.9° |
| C23 | C24 | N8 | 119.3° | 120.3° |
| C12 | C11 | C10 | 122.5° | 126.0° |
| C11 | C12 | H13 | 126.2° | 126.1° |
| C11 | C10 | C9 | 120.2° | 120.6° |
| C10 | C9 | N8 | 120.9° | 121.3° |
| C10 | C9 | H12 | 119.5° | 119.3° |
| O25 | C24 | N8 | 121.3° | 119.8° |
| C24 | N8 | C9 | 122.5° | 122.1° |
| C24 | N8 | C7 | 121.8° | 119.0° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.1° |
| C6 | C5 | H2 | 120.1° | 120.0° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| C6 | C7 | N8 | 117.1° | 120.1° |
| C6 | C7 | C2 | 119.5° | 119.9° |
| C7 | C6 | H3 | 120.1° | 120.1° |
| C9 | N8 | C7 | 115.7° | 118.9° |
| N8 | C9 | H12 | 119.6° | 119.4° |
| N8 | C7 | C2 | 123.3° | 120.1° |
| C5 | C4 | C3 | 121.2° | 120.2° |
| C5 | C4 | H1 | 119.4° | 119.9° |
| C4 | C5 | H2 | 120.1° | 120.0° |
| C7 | C2 | C3 | 120.0° | 119.9° |
| C7 | C2 | C1 | 123.9° | 120.0° |
| C4 | C3 | C2 | 119.5° | 120.0° |
| C3 | C4 | H1 | 119.4° | 119.9° |
| C4 | C3 | H11 | 120.3° | 120.0° |
| C3 | C2 | C1 | 116.1° | 120.0° |
| C2 | C3 | H11 | 120.2° | 120.0° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.4° | 109.4° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H15 | N22 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | N18 | C17 | H14 | 180.0° | 180.0° |
| N18 | N20 | C21 | N22 | 179.7° | 180.0° |
| N18 | N20 | C21 | C23 | 0.1° | 0.0° |
| N20 | N18 | C17 | C23 | 0.5° | 0.0° |
| N20 | N18 | C17 | C10 | 178.5° | 180.0° |
| C21 | N20 | N18 | C17 | 0.3° | 0.0° |
| N20 | C21 | N22 | C23 | 179.6° | 180.0° |
| N20 | C21 | C23 | C17 | 0.2° | 0.0° |
| N20 | C21 | C23 | C24 | 179.7° | 179.9° |
| C21 | N20 | N18 | H14 | 179.7° | 180.0° |
| N20 | C21 | N22 | H15 | 0.0° | 180.0° |
| N20 | C21 | N22 | H16 | 120.0° | 0.0° |
| C15 | N14 | N16 | C13 | 179.6° | 180.0° |
| C15 | N14 | N16 | C11 | 179.1° | 179.7° |
| C15 | N14 | C13 | C12 | 180.0° | 180.0° |
| C15 | N14 | C13 | H4 | 0.0° | 0.2° |
| N14 | C15 | H5 | H6 | 120.0° | 120.0° |
| N14 | C15 | H5 | H7 | 120.0° | 120.0° |
| N14 | C15 | H6 | H7 | 120.0° | 120.0° |
| N18 | C17 | C23 | C21 | 0.4° | 0.0° |
| N18 | C17 | C23 | C10 | 178.3° | 180.0° |
| N18 | C17 | C23 | C24 | 180.0° | 179.9° |
| N18 | C17 | C10 | C11 | 3.8° | 0.3° |
| N18 | C17 | C10 | C9 | 179.4° | 179.9° |
| N22 | C21 | C23 | C17 | 179.4° | 180.0° |
| N22 | C21 | C23 | C24 | 0.0° | 0.1° |
| C21 | N22 | H15 | H16 | 120.0° | 180.0° |
| C21 | C23 | C17 | C24 | 179.6° | 179.9° |
| C21 | C23 | C17 | C10 | 178.8° | 180.0° |
| C21 | C23 | C24 | O25 | 0.1° | 0.1° |
| C21 | C23 | C24 | N8 | 178.9° | 179.9° |
| C23 | C21 | N22 | H15 | 179.6° | 0.0° |
| C23 | C21 | N22 | H16 | 60.4° | 180.0° |
| N16 | N14 | C13 | C12 | 0.4° | 0.1° |
| N14 | N16 | C11 | C12 | 1.2° | 0.4° |
| N14 | N16 | C11 | C10 | 177.9° | 180.0° |
| N16 | N14 | C13 | H4 | 179.6° | 179.8° |
| N16 | N14 | C15 | H5 | 0.0° | 90.0° |
| N16 | N14 | C15 | H6 | 120.0° | 150.0° |
| N16 | N14 | C15 | H7 | 120.0° | 30.0° |
| C13 | N14 | N16 | C11 | 0.5° | 0.3° |
| N14 | C13 | C12 | H4 | 180.0° | 179.8° |
| N14 | C13 | C12 | C11 | 1.1° | 0.2° |
| C13 | N14 | C15 | H5 | 179.6° | 90.0° |
| C13 | N14 | C15 | H6 | 59.6° | 30.0° |
| C13 | N14 | C15 | H7 | 60.4° | 150.0° |
| N14 | C13 | C12 | H13 | 178.9° | 179.8° |
| N16 | C11 | C12 | C13 | 1.4° | 0.4° |
| N16 | C11 | C10 | C17 | 14.9° | 0.7° |
| N16 | C11 | C12 | C10 | 177.0° | 179.6° |
| N16 | C11 | C10 | C9 | 169.5° | 179.5° |
| N16 | C11 | C12 | H13 | 178.6° | 179.6° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 178.4° | 180.0° |
| C23 | C17 | C10 | C11 | 174.1° | 179.7° |
| C23 | C17 | C10 | C9 | 1.5° | 0.1° |
| C17 | C23 | C24 | O25 | 179.3° | 180.0° |
| C17 | C23 | C24 | N8 | 0.4° | 0.0° |
| C23 | C17 | N18 | H14 | 179.6° | 180.0° |
| C10 | C17 | C23 | C24 | 1.7° | 0.0° |
| C17 | C10 | C11 | C12 | 161.4° | 179.7° |
| C17 | C10 | C11 | C9 | 175.6° | 179.8° |
| C17 | C10 | C9 | N8 | 0.8° | 0.1° |
| C17 | C10 | C9 | H12 | 179.2° | 180.0° |
| C10 | C17 | N18 | H14 | 1.5° | 0.0° |
| C23 | C24 | O25 | N8 | 178.9° | 179.9° |
| C23 | C24 | N8 | C9 | 2.9° | 0.0° |
| C23 | C24 | N8 | C7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 14.2° | 0.0° |
| C11 | C12 | C13 | H4 | 178.9° | 180.0° |
| C11 | C10 | C9 | N8 | 176.5° | 179.7° |
| C11 | C10 | C9 | H12 | 3.5° | 0.3° |
| C10 | C11 | C12 | H13 | 1.6° | 0.0° |
| C10 | C9 | N8 | C24 | 3.1° | 0.0° |
| C10 | C9 | N8 | H12 | 180.0° | 180.0° |
| C10 | C9 | N8 | C7 | 179.6° | 180.0° |
| O25 | C24 | N8 | C9 | 178.2° | 180.0° |
| O25 | C24 | N8 | C7 | 1.2° | 0.1° |
| C24 | N8 | C7 | C6 | 109.2° | 90.0° |
| C24 | N8 | C9 | C7 | 177.2° | 180.0° |
| C24 | N8 | C7 | C2 | 71.6° | 90.0° |
| C24 | N8 | C9 | H12 | 176.9° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | N8 | 179.8° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.7° | 0.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C6 | C7 | N8 | C9 | 68.0° | 90.0° |
| C6 | C7 | N8 | C2 | 179.1° | 180.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C7 | C2 | C3 | 0.8° | 0.0° |
| C6 | C7 | C2 | C1 | 179.5° | 180.0° |
| C7 | C6 | C5 | H2 | 179.7° | 180.0° |
| C9 | N8 | C7 | C2 | 111.1° | 90.0° |
| N8 | C7 | C2 | C3 | 179.9° | 180.0° |
| N8 | C7 | C2 | C1 | 0.4° | 0.1° |
| N8 | C7 | C6 | H3 | 0.2° | 0.0° |
| C7 | N8 | C9 | H12 | 0.4° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H3 | 179.8° | 180.0° |
| C5 | C4 | C3 | H11 | 179.8° | 179.7° |
| C7 | C2 | C3 | C4 | 0.5° | 0.0° |
| C7 | C2 | C3 | C1 | 179.8° | 180.0° |
| C2 | C7 | C6 | H3 | 179.4° | 180.0° |
| C7 | C2 | C1 | H8 | 89.8° | 90.0° |
| C7 | C2 | C1 | H9 | 150.2° | 150.0° |
| C7 | C2 | C1 | H10 | 30.1° | 30.0° |
| C7 | C2 | C3 | H11 | 179.5° | 179.7° |
| C4 | C3 | C2 | H11 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 179.7° | 179.9° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H8 | 89.9° | 89.9° |
| C3 | C2 | C1 | H9 | 30.1° | 30.0° |
| C3 | C2 | C1 | H10 | 150.1° | 150.0° |
| C2 | C1 | H8 | H9 | 120.0° | 119.9° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 0.3° | 0.2° |
| H1 | C4 | C5 | H2 | 0.0° | 0.3° |
| H1 | C4 | C3 | H11 | 0.2° | 0.0° |
| H2 | C5 | C6 | H3 | 0.3° | 0.0° |
| H4 | C13 | C12 | H13 | 1.1° | 0.1° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.1° |
