4Q6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.22Å | 1.26Å | |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C1 | O1 | sing | 1.35Å | 1.25Å | |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | N3 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C5 | N3 | sing | 1.38Å | 1.40Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.35Å | 1.33Å | |
| C6 | S1 | sing | 1.77Å | 1.74Å | |
| C15 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | S1 | sing | 1.77Å | 1.72Å | |
| C8 | N1 | doub | 1.33Å | 1.30Å | |
| N1 | C9 | sing | 1.34Å | 1.36Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | C9 | doub | 1.22Å | 1.24Å | |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.41Å | |
| C10 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C13 | sing | 1.36Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | BR2 | sing | 1.89Å | 1.86Å | |
| C12 | BR1 | sing | 1.89Å | 1.86Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C2 | 118.6° | 120.0° |
| O2 | C1 | O1 | 123.6° | 120.0° |
| C4 | C3 | C2 | 122.1° | 120.8° |
| C3 | C4 | C5 | 119.2° | 121.1° |
| C4 | C3 | H1 | 118.9° | 119.7° |
| C3 | C4 | H2 | 120.4° | 119.4° |
| C3 | C2 | C1 | 121.7° | 120.4° |
| C3 | C2 | C7 | 118.6° | 119.2° |
| C2 | C3 | H1 | 118.9° | 119.6° |
| C2 | C1 | O1 | 117.8° | 120.0° |
| C1 | C2 | C7 | 119.7° | 120.4° |
| C1 | O1 | H4 | 109.5° | 117.0° |
| C4 | C5 | N3 | 128.7° | 127.6° |
| C4 | C5 | C6 | 119.7° | 117.7° |
| C5 | C4 | H2 | 120.4° | 119.5° |
| C2 | C7 | C6 | 119.2° | 119.6° |
| C2 | C7 | H3 | 120.4° | 120.2° |
| C17 | C16 | C15 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C17 | C16 | H10 | 120.1° | 120.0° |
| C16 | C17 | H11 | 120.2° | 120.0° |
| C16 | C15 | C14 | 120.9° | 120.0° |
| C16 | C15 | C20 | 120.1° | 120.0° |
| C15 | C16 | H10 | 120.1° | 120.0° |
| N3 | C14 | C15 | 109.8° | 109.5° |
| C14 | N3 | C5 | 124.2° | 120.8° |
| C14 | N3 | C8 | 121.1° | 120.8° |
| N3 | C14 | H8 | 109.4° | 109.4° |
| N3 | C14 | H9 | 109.4° | 109.5° |
| C14 | C15 | C20 | 118.8° | 120.0° |
| C15 | C14 | H8 | 109.4° | 109.5° |
| C15 | C14 | H9 | 109.4° | 109.5° |
| N3 | C5 | C6 | 111.6° | 114.6° |
| C5 | N3 | C8 | 114.7° | 118.4° |
| C5 | C6 | C7 | 121.2° | 121.6° |
| C5 | C6 | S1 | 110.3° | 106.3° |
| C17 | C18 | C19 | 120.8° | 120.0° |
| C18 | C17 | H11 | 120.1° | 120.0° |
| C17 | C18 | H12 | 119.6° | 120.1° |
| C7 | C6 | S1 | 128.6° | 132.2° |
| C6 | C7 | H3 | 120.4° | 120.2° |
| N3 | C8 | S1 | 111.3° | 106.0° |
| N3 | C8 | N1 | 120.6° | 127.0° |
| C6 | S1 | C8 | 91.4° | 94.7° |
| C15 | C20 | C19 | 119.9° | 120.0° |
| C15 | C20 | H14 | 120.1° | 120.0° |
| S1 | C8 | N1 | 127.7° | 127.0° |
| C8 | N1 | C9 | 120.1° | 120.0° |
| N1 | C9 | O3 | 123.2° | 119.9° |
| N1 | C9 | C10 | 116.7° | 120.1° |
| C18 | C19 | C20 | 119.6° | 120.0° |
| C19 | C18 | H12 | 119.6° | 120.0° |
| C18 | C19 | H13 | 120.2° | 120.0° |
| O3 | C9 | C10 | 119.5° | 120.0° |
| C20 | C19 | H13 | 120.2° | 119.9° |
| C19 | C20 | H14 | 120.0° | 120.1° |
| C9 | C10 | N2 | 120.9° | 126.2° |
| C9 | C10 | C11 | 130.6° | 126.3° |
| N2 | C10 | C11 | 107.8° | 107.6° |
| C10 | N2 | C13 | 108.5° | 108.7° |
| C10 | N2 | H7 | 125.8° | 125.7° |
| C10 | C11 | C12 | 106.2° | 107.2° |
| C10 | C11 | H6 | 126.9° | 126.4° |
| N2 | C13 | C12 | 108.9° | 108.7° |
| N2 | C13 | BR2 | 122.0° | 125.6° |
| C13 | N2 | H7 | 125.7° | 125.6° |
| C11 | C12 | C13 | 108.6° | 107.9° |
| C11 | C12 | BR1 | 125.1° | 126.1° |
| C12 | C11 | H6 | 126.9° | 126.4° |
| C12 | C13 | BR2 | 129.1° | 125.6° |
| C13 | C12 | BR1 | 126.3° | 126.1° |
| H8 | C14 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C2 | C3 | 9.7° | 180.0° |
| O2 | C1 | C2 | O1 | 179.5° | 180.0° |
| O2 | C1 | C2 | C7 | 171.1° | 0.1° |
| O2 | C1 | O1 | H4 | 0.0° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 179.1° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | N3 | 177.6° | 180.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.0° |
| C3 | C2 | C1 | C7 | 179.2° | 180.0° |
| C3 | C2 | C1 | O1 | 169.8° | 0.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C7 | C6 | 0.5° | 0.0° |
| C2 | C3 | C4 | H2 | 179.8° | 180.0° |
| C3 | C2 | C7 | H3 | 179.5° | 180.0° |
| C1 | C2 | C7 | C6 | 179.7° | 180.0° |
| C1 | C2 | C3 | H1 | 0.9° | 0.3° |
| C1 | C2 | C7 | H3 | 0.3° | 0.0° |
| C2 | C1 | O1 | H4 | 179.5° | 180.0° |
| O1 | C1 | C2 | C7 | 9.4° | 180.0° |
| C4 | C5 | N3 | C14 | 7.0° | 0.0° |
| C4 | C5 | N3 | C6 | 176.7° | 180.0° |
| C4 | C5 | C6 | C7 | 1.7° | 0.0° |
| C4 | C5 | N3 | C8 | 175.6° | 180.0° |
| C4 | C5 | C6 | S1 | 179.1° | 180.0° |
| C5 | C4 | C3 | H1 | 179.8° | 179.7° |
| C2 | C7 | C6 | C5 | 1.4° | 0.0° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C2 | C7 | C6 | S1 | 179.6° | 180.0° |
| C7 | C2 | C3 | H1 | 179.9° | 179.7° |
| C17 | C16 | C15 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 176.9° | 180.0° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 3.2° | 0.3° |
| C16 | C17 | C18 | C19 | 1.9° | 0.0° |
| C16 | C17 | C18 | H12 | 178.1° | 180.0° |
| C16 | C15 | C14 | N3 | 136.8° | 89.7° |
| C16 | C15 | C14 | C20 | 173.9° | 179.8° |
| C15 | C16 | C17 | C18 | 2.9° | 0.0° |
| C16 | C15 | C20 | C19 | 2.5° | 0.4° |
| C16 | C15 | C14 | H8 | 16.8° | 150.3° |
| C16 | C15 | C14 | H9 | 103.1° | 30.3° |
| C15 | C16 | C17 | H11 | 177.2° | 180.0° |
| C16 | C15 | C20 | H14 | 177.5° | 179.7° |
| N3 | C14 | C15 | H8 | 120.1° | 120.0° |
| N3 | C14 | C15 | H9 | 120.0° | 120.0° |
| C14 | N3 | C5 | C8 | 177.4° | 180.0° |
| C14 | N3 | C5 | C6 | 169.7° | 180.0° |
| N3 | C14 | C15 | C20 | 37.1° | 90.0° |
| C14 | N3 | C8 | S1 | 167.9° | 180.0° |
| C14 | N3 | C8 | N1 | 6.5° | 0.0° |
| N3 | C14 | H8 | H9 | 119.8° | 120.0° |
| C15 | C14 | N3 | C5 | 58.2° | 90.0° |
| C15 | C14 | N3 | C8 | 124.5° | 90.1° |
| C14 | C15 | C20 | C19 | 176.4° | 179.8° |
| C15 | C14 | H8 | H9 | 119.8° | 120.0° |
| C14 | C15 | C16 | H10 | 3.0° | 0.0° |
| C14 | C15 | C20 | H14 | 3.6° | 0.0° |
| N3 | C5 | C6 | C7 | 178.7° | 180.0° |
| N3 | C5 | C6 | S1 | 2.1° | 0.0° |
| C5 | N3 | C8 | S1 | 9.7° | 0.0° |
| C5 | N3 | C8 | N1 | 175.9° | 180.0° |
| N3 | C5 | C4 | H2 | 2.4° | 0.0° |
| C5 | N3 | C14 | H8 | 61.9° | 150.0° |
| C5 | N3 | C14 | H9 | 178.2° | 30.1° |
| C5 | C6 | C7 | S1 | 179.0° | 180.0° |
| C6 | C5 | N3 | C8 | 7.7° | 0.0° |
| C5 | C6 | S1 | C8 | 2.6° | 0.0° |
| C6 | C5 | C4 | H2 | 178.9° | 180.0° |
| C5 | C6 | C7 | H3 | 178.6° | 180.0° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.2° | 0.1° |
| C18 | C17 | C16 | H10 | 177.1° | 180.0° |
| C17 | C18 | C19 | H13 | 178.8° | 180.0° |
| C7 | C6 | S1 | C8 | 176.5° | 180.0° |
| N3 | C8 | S1 | C6 | 7.0° | 0.0° |
| N3 | C8 | S1 | N1 | 173.9° | 180.0° |
| N3 | C8 | N1 | C9 | 166.7° | 180.0° |
| C8 | N3 | C14 | H8 | 115.4° | 29.9° |
| C8 | N3 | C14 | H9 | 4.5° | 149.9° |
| C6 | S1 | C8 | N1 | 179.1° | 180.0° |
| S1 | C6 | C7 | H3 | 0.4° | 0.0° |
| C15 | C20 | C19 | C18 | 1.5° | 0.4° |
| C15 | C20 | C19 | H14 | 180.0° | 179.8° |
| C20 | C15 | C14 | H8 | 157.1° | 30.0° |
| C20 | C15 | C14 | H9 | 83.0° | 150.0° |
| C20 | C15 | C16 | H10 | 176.8° | 179.8° |
| C15 | C20 | C19 | H13 | 178.5° | 179.7° |
| S1 | C8 | N1 | C9 | 6.8° | 0.1° |
| C8 | N1 | C9 | O3 | 4.0° | 0.0° |
| C8 | N1 | C9 | C10 | 167.0° | 180.0° |
| N1 | C9 | O3 | C10 | 170.7° | 180.0° |
| N1 | C9 | C10 | N2 | 179.8° | 0.0° |
| N1 | C9 | C10 | C11 | 10.3° | 179.7° |
| C18 | C19 | C20 | H13 | 180.0° | 179.9° |
| C19 | C18 | C17 | H11 | 178.1° | 180.0° |
| C18 | C19 | C20 | H14 | 178.5° | 179.8° |
| O3 | C9 | C10 | N2 | 8.9° | 180.0° |
| O3 | C9 | C10 | C11 | 161.0° | 0.3° |
| C20 | C19 | C18 | H12 | 178.8° | 179.8° |
| C9 | C10 | N2 | C11 | 172.0° | 179.7° |
| C9 | C10 | N2 | C13 | 172.9° | 179.8° |
| C9 | C10 | C11 | C12 | 171.9° | 180.0° |
| C9 | C10 | C11 | H6 | 8.1° | 0.0° |
| C9 | C10 | N2 | H7 | 7.1° | 0.0° |
| C10 | N2 | C13 | H7 | 180.0° | 179.8° |
| N2 | C10 | C11 | C12 | 1.0° | 0.2° |
| C10 | N2 | C13 | C12 | 0.4° | 0.4° |
| C10 | N2 | C13 | BR2 | 179.9° | 179.9° |
| N2 | C10 | C11 | H6 | 179.0° | 179.7° |
| C11 | C10 | N2 | C13 | 0.9° | 0.4° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | BR1 | 179.1° | 180.0° |
| C11 | C10 | N2 | H7 | 179.1° | 179.8° |
| N2 | C13 | C12 | C11 | 0.2° | 0.3° |
| N2 | C13 | C12 | BR2 | 179.4° | 179.7° |
| N2 | C13 | C12 | BR1 | 179.7° | 179.7° |
| C11 | C12 | C13 | BR1 | 179.9° | 180.0° |
| C11 | C12 | C13 | BR2 | 179.2° | 180.0° |
| C13 | C12 | C11 | H6 | 179.3° | 180.0° |
| C12 | C13 | N2 | H7 | 179.5° | 179.7° |
| BR2 | C13 | C12 | BR1 | 1.0° | 0.0° |
| BR2 | C13 | N2 | H7 | 0.1° | 0.0° |
| BR1 | C12 | C11 | H6 | 0.9° | 0.1° |
| H1 | C3 | C4 | H2 | 0.2° | 0.3° |
| H10 | C16 | C17 | H11 | 2.8° | 0.0° |
| H11 | C17 | C18 | H12 | 1.9° | 0.0° |
| H12 | C18 | C19 | H13 | 1.3° | 0.1° |
| H13 | C19 | C20 | H14 | 1.5° | 0.1° |
