3U5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | N3 | doub | 1.34Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.31Å | 1.33Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| N5 | C18 | sing | 1.38Å | 1.31Å | |
| C12 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.40Å | |
| S1 | C18 | sing | 1.71Å | 1.63Å | Aromatic |
| S1 | C17 | sing | 1.76Å | 1.67Å | Aromatic |
| C18 | N4 | doub | 1.30Å | 1.33Å | Aromatic |
| C7 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C4 | sing | 1.48Å | 1.38Å | |
| C17 | C19 | doub | 1.35Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.24Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.5° | 121.0° |
| C14 | C13 | C10 | 119.3° | 119.9° |
| C13 | C14 | H4 | 119.8° | 119.4° |
| C14 | C13 | H5 | 120.3° | 120.1° |
| C14 | C15 | C16 | 119.9° | 120.9° |
| C14 | C15 | H3 | 120.0° | 119.5° |
| C15 | C14 | H4 | 119.7° | 119.5° |
| C13 | C10 | N3 | 119.3° | 120.8° |
| C13 | C10 | C11 | 120.6° | 118.9° |
| C10 | C13 | H5 | 120.4° | 120.1° |
| C15 | C16 | C11 | 119.6° | 119.6° |
| C15 | C16 | H2 | 120.2° | 120.2° |
| C16 | C15 | H3 | 120.1° | 119.6° |
| N3 | C10 | C11 | 120.1° | 120.2° |
| C10 | N3 | C9 | 121.3° | 121.7° |
| C10 | C11 | C16 | 120.1° | 119.7° |
| C10 | C11 | C12 | 119.8° | 119.1° |
| C16 | C11 | C12 | 120.1° | 121.2° |
| C11 | C16 | H2 | 120.2° | 120.2° |
| N3 | C9 | C8 | 121.6° | 121.5° |
| N3 | C9 | H6 | 119.2° | 119.3° |
| C11 | C12 | C8 | 118.9° | 117.9° |
| C11 | C12 | H1 | 120.5° | 121.0° |
| C9 | C8 | C12 | 118.2° | 119.4° |
| C9 | C8 | C7 | 120.5° | 120.3° |
| C8 | C9 | H6 | 119.2° | 119.2° |
| N5 | C18 | S1 | 121.8° | 124.8° |
| N5 | C18 | N4 | 126.7° | 124.9° |
| C18 | N5 | H12 | 109.5° | 120.0° |
| C18 | N5 | H13 | 109.4° | 120.0° |
| C12 | C8 | C7 | 121.2° | 120.2° |
| C8 | C12 | H1 | 120.6° | 121.0° |
| C8 | C7 | C2 | 124.4° | 126.3° |
| C8 | C7 | N2 | 128.7° | 126.3° |
| C18 | S1 | C17 | 93.3° | 90.4° |
| S1 | C18 | N4 | 111.5° | 110.3° |
| S1 | C17 | C4 | 120.9° | 126.1° |
| S1 | C17 | C19 | 108.7° | 107.9° |
| C18 | N4 | C19 | 112.4° | 117.1° |
| C2 | C7 | N2 | 106.8° | 107.5° |
| C7 | C2 | C3 | 134.2° | 134.6° |
| C7 | C2 | C1 | 104.7° | 106.3° |
| C7 | N2 | N1 | 110.2° | 109.8° |
| C7 | N2 | H8 | 124.9° | 125.1° |
| C2 | C3 | C4 | 118.3° | 119.3° |
| C3 | C2 | C1 | 121.1° | 119.1° |
| C2 | C3 | H7 | 120.9° | 120.3° |
| C3 | C4 | C17 | 119.4° | 119.4° |
| C3 | C4 | C5 | 121.0° | 121.2° |
| C4 | C3 | H7 | 120.9° | 120.3° |
| N4 | C19 | C17 | 114.0° | 114.2° |
| N4 | C19 | H11 | 123.0° | 122.9° |
| C4 | C17 | C19 | 130.2° | 126.0° |
| C17 | C4 | C5 | 119.4° | 119.4° |
| C17 | C19 | H11 | 123.0° | 122.8° |
| C2 | C1 | N1 | 107.1° | 107.0° |
| C2 | C1 | C6 | 120.5° | 118.8° |
| C4 | C5 | C6 | 119.6° | 121.6° |
| C4 | C5 | H10 | 120.2° | 119.2° |
| N2 | N1 | C1 | 111.2° | 109.4° |
| N1 | N2 | H8 | 124.9° | 125.1° |
| N1 | C1 | C6 | 132.3° | 134.2° |
| C1 | C6 | C5 | 119.4° | 119.9° |
| C1 | C6 | H9 | 120.3° | 120.1° |
| C5 | C6 | H9 | 120.3° | 120.0° |
| C6 | C5 | H10 | 120.2° | 119.2° |
| H12 | N5 | H13 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C14 | C13 | C10 | H5 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C10 | N3 | 179.8° | 180.0° |
| C14 | C13 | C10 | C11 | 0.5° | 0.1° |
| C13 | C14 | C15 | H3 | 179.9° | 179.9° |
| C15 | C14 | C13 | C10 | 0.2° | 0.0° |
| C14 | C15 | C16 | H3 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.2° | 0.1° |
| C14 | C15 | C16 | H2 | 179.8° | 180.0° |
| C15 | C14 | C13 | H5 | 179.7° | 180.0° |
| C13 | C10 | N3 | C11 | 179.4° | 179.9° |
| C13 | C10 | C11 | C16 | 0.4° | 0.1° |
| C13 | C10 | N3 | C9 | 179.9° | 180.0° |
| C13 | C10 | C11 | C12 | 180.0° | 180.0° |
| C10 | C13 | C14 | H4 | 179.7° | 180.0° |
| C15 | C16 | C11 | C10 | 0.1° | 0.0° |
| C15 | C16 | C11 | H2 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 179.6° | 179.9° |
| C16 | C15 | C14 | H4 | 179.9° | 180.0° |
| N3 | C10 | C11 | C16 | 179.8° | 180.0° |
| N3 | C10 | C11 | C12 | 0.7° | 0.1° |
| C10 | N3 | C9 | C8 | 1.1° | 0.1° |
| N3 | C10 | C13 | H5 | 0.1° | 0.0° |
| C10 | N3 | C9 | H6 | 178.9° | 180.0° |
| C10 | C11 | C16 | C12 | 179.6° | 179.9° |
| C11 | C10 | N3 | C9 | 0.6° | 0.1° |
| C10 | C11 | C12 | C8 | 1.3° | 0.1° |
| C10 | C11 | C12 | H1 | 178.7° | 179.7° |
| C10 | C11 | C16 | H2 | 179.9° | 180.0° |
| C11 | C10 | C13 | H5 | 179.5° | 180.0° |
| C16 | C11 | C12 | C8 | 179.1° | 180.0° |
| C16 | C11 | C12 | H1 | 0.8° | 0.2° |
| C11 | C16 | C15 | H3 | 179.8° | 180.0° |
| N3 | C9 | C8 | H6 | 180.0° | 180.0° |
| N3 | C9 | C8 | C12 | 1.7° | 0.0° |
| N3 | C9 | C8 | C7 | 178.3° | 179.8° |
| C11 | C12 | C8 | C9 | 1.8° | 0.0° |
| C11 | C12 | C8 | H1 | 180.0° | 179.8° |
| C11 | C12 | C8 | C7 | 178.4° | 179.8° |
| C12 | C11 | C16 | H2 | 0.4° | 0.1° |
| C9 | C8 | C12 | C7 | 176.6° | 179.7° |
| C9 | C8 | C7 | C2 | 28.0° | 45.2° |
| C9 | C8 | C7 | N2 | 147.9° | 134.4° |
| C9 | C8 | C12 | H1 | 178.2° | 179.7° |
| N5 | C18 | S1 | N4 | 178.2° | 179.8° |
| N5 | C18 | S1 | C17 | 179.0° | 180.0° |
| N5 | C18 | N4 | C19 | 178.0° | 179.9° |
| C18 | N5 | H12 | H13 | 120.0° | 179.9° |
| C12 | C8 | C7 | C2 | 155.5° | 135.1° |
| C12 | C8 | C7 | N2 | 28.6° | 45.3° |
| C12 | C8 | C9 | H6 | 178.3° | 180.0° |
| C8 | C7 | C2 | N2 | 176.7° | 179.7° |
| C8 | C7 | C2 | C3 | 3.1° | 0.1° |
| C8 | C7 | C2 | C1 | 177.7° | 179.9° |
| C8 | C7 | N2 | N1 | 177.2° | 180.0° |
| C7 | C8 | C12 | H1 | 1.7° | 0.0° |
| C7 | C8 | C9 | H6 | 1.7° | 0.3° |
| C8 | C7 | N2 | H8 | 2.8° | 0.0° |
| S1 | C18 | N4 | C19 | 0.1° | 0.1° |
| C18 | S1 | C17 | C4 | 177.6° | 180.0° |
| C18 | S1 | C17 | C19 | 1.4° | 0.3° |
| S1 | C18 | N5 | H12 | 0.0° | 0.0° |
| S1 | C18 | N5 | H13 | 120.0° | 180.0° |
| C17 | S1 | C18 | N4 | 0.7° | 0.2° |
| S1 | C17 | C4 | C3 | 7.2° | 0.3° |
| S1 | C17 | C19 | N4 | 1.7° | 0.3° |
| S1 | C17 | C4 | C19 | 175.3° | 179.7° |
| S1 | C17 | C4 | C5 | 168.8° | 179.7° |
| S1 | C17 | C19 | H11 | 178.3° | 179.7° |
| C18 | N4 | C19 | C17 | 1.2° | 0.1° |
| C18 | N4 | C19 | H11 | 178.8° | 179.9° |
| N4 | C18 | N5 | H12 | 177.9° | 179.7° |
| N4 | C18 | N5 | H13 | 58.0° | 0.2° |
| C7 | C2 | C3 | C1 | 179.1° | 180.0° |
| C7 | C2 | C3 | C4 | 178.6° | 180.0° |
| C2 | C7 | N2 | N1 | 0.7° | 0.3° |
| C7 | C2 | C1 | N1 | 1.0° | 0.2° |
| C7 | C2 | C1 | C6 | 179.8° | 180.0° |
| C7 | C2 | C3 | H7 | 1.4° | 0.0° |
| C2 | C7 | N2 | H8 | 179.3° | 179.7° |
| N2 | C7 | C2 | C3 | 179.8° | 179.8° |
| N2 | C7 | C2 | C1 | 1.1° | 0.3° |
| C7 | N2 | N1 | H8 | 180.0° | 180.0° |
| C7 | N2 | N1 | C1 | 0.1° | 0.2° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C17 | 177.7° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C3 | C2 | C1 | N1 | 179.7° | 179.8° |
| C3 | C2 | C1 | C6 | 0.5° | 0.0° |
| C3 | C4 | C17 | C5 | 176.0° | 180.0° |
| C3 | C4 | C17 | C19 | 177.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | C4 | C5 | C6 | 2.0° | 0.1° |
| C3 | C4 | C5 | H10 | 178.0° | 180.0° |
| N4 | C19 | C17 | C4 | 177.5° | 180.0° |
| N4 | C19 | C17 | H11 | 180.0° | 180.0° |
| C17 | C4 | C5 | C6 | 177.9° | 179.9° |
| C17 | C4 | C3 | H7 | 2.3° | 0.1° |
| C17 | C4 | C5 | H10 | 2.1° | 0.0° |
| C4 | C17 | C19 | H11 | 2.5° | 0.0° |
| C19 | C17 | C4 | C5 | 6.5° | 0.0° |
| C2 | C1 | N1 | N2 | 0.6° | 0.0° |
| C2 | C1 | N1 | C6 | 179.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | H7 | 179.5° | 180.0° |
| C2 | C1 | C6 | H9 | 179.8° | 180.0° |
| C4 | C5 | C6 | C1 | 1.0° | 0.1° |
| C4 | C5 | C6 | H10 | 180.0° | 179.9° |
| C5 | C4 | C3 | H7 | 178.3° | 179.9° |
| C4 | C5 | C6 | H9 | 179.0° | 179.9° |
| N2 | N1 | C1 | C6 | 179.7° | 179.8° |
| N1 | C1 | C6 | C5 | 179.2° | 179.8° |
| C1 | N1 | N2 | H8 | 179.9° | 179.8° |
| N1 | C1 | C6 | H9 | 0.8° | 0.2° |
| C1 | C6 | C5 | H9 | 180.0° | 180.0° |
| C1 | C6 | C5 | H10 | 179.0° | 180.0° |
| H2 | C16 | C15 | H3 | 0.2° | 0.0° |
| H3 | C15 | C14 | H4 | 0.1° | 0.1° |
| H4 | C14 | C13 | H5 | 0.3° | 0.0° |
| H9 | C6 | C5 | H10 | 1.0° | 0.0° |
