RQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.49Å | |
| N3 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| N2 | C9 | sing | 1.35Å | 1.34Å | |
| N2 | C8 | sing | 1.40Å | 1.41Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | O | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | sing | 1.47Å | 1.44Å | Aromatic |
| N1 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
| C8 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| C | O1 | doub | 1.21Å | 1.23Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 111.6° | 109.5° |
| C11 | C10 | H4 | 108.9° | 109.5° |
| C11 | C10 | H5 | 108.9° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H15 | 109.4° | 109.5° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| C15 | N3 | C3 | 108.6° | 110.4° |
| N3 | C15 | C5 | 110.4° | 109.8° |
| C15 | N3 | H6 | 125.7° | 124.9° |
| N3 | C15 | H10 | 124.8° | 125.1° |
| N3 | C3 | N1 | 125.2° | 132.8° |
| N3 | C3 | C4 | 108.3° | 107.2° |
| C3 | N3 | H6 | 125.7° | 124.8° |
| C15 | C5 | C6 | 124.9° | 126.8° |
| C15 | C5 | C4 | 105.9° | 106.5° |
| C5 | C15 | H10 | 124.8° | 125.2° |
| C10 | C9 | N2 | 113.3° | 120.0° |
| C10 | C9 | O | 123.1° | 120.0° |
| C9 | C10 | H4 | 109.0° | 109.4° |
| C9 | C10 | H5 | 108.9° | 109.4° |
| C9 | N2 | C8 | 126.4° | 120.0° |
| N2 | C9 | O | 123.6° | 120.0° |
| C9 | N2 | H3 | 116.8° | 120.0° |
| N2 | C8 | C7 | 120.9° | 120.0° |
| N2 | C8 | C12 | 119.2° | 120.0° |
| C8 | N2 | H3 | 116.8° | 120.0° |
| C8 | C7 | C6 | 120.5° | 119.8° |
| C7 | C8 | C12 | 119.8° | 120.0° |
| C8 | C7 | H1 | 119.8° | 120.1° |
| C7 | C6 | C5 | 119.8° | 120.1° |
| C7 | C6 | C14 | 119.3° | 119.8° |
| C6 | C7 | H1 | 119.7° | 120.1° |
| N1 | C3 | C4 | 126.3° | 120.0° |
| C3 | N1 | C2 | 115.2° | 122.0° |
| C3 | C4 | C5 | 106.8° | 106.1° |
| C3 | C4 | C16 | 116.4° | 119.7° |
| C6 | C5 | C4 | 129.1° | 126.7° |
| C5 | C6 | C14 | 120.8° | 120.1° |
| C5 | C4 | C16 | 136.2° | 134.2° |
| N1 | C2 | C1 | 124.4° | 121.3° |
| N1 | C2 | H2 | 117.8° | 119.4° |
| C8 | C12 | C13 | 119.8° | 120.2° |
| C8 | C12 | H13 | 120.1° | 119.9° |
| C6 | C14 | C13 | 120.3° | 120.1° |
| C6 | C14 | H11 | 119.8° | 119.9° |
| C4 | C16 | C1 | 119.1° | 118.0° |
| C4 | C16 | H9 | 120.4° | 121.0° |
| C2 | C1 | C16 | 118.5° | 119.1° |
| C2 | C1 | C | 121.2° | 120.5° |
| C1 | C2 | H2 | 117.8° | 119.3° |
| C12 | C13 | C14 | 120.3° | 120.2° |
| C12 | C13 | H12 | 119.9° | 119.9° |
| C13 | C12 | H13 | 120.1° | 119.9° |
| C13 | C14 | H11 | 119.8° | 120.0° |
| C14 | C13 | H12 | 119.9° | 119.9° |
| C16 | C1 | C | 120.4° | 120.5° |
| C1 | C16 | H9 | 120.4° | 121.0° |
| C1 | C | N | 117.7° | 120.0° |
| C1 | C | O1 | 119.3° | 120.0° |
| N | C | O1 | 123.0° | 120.0° |
| C | N | H7 | 120.0° | 120.0° |
| C | N | H8 | 120.0° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H7 | N | H8 | 120.0° | 120.0° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H16 | 109.4° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H4 | 120.3° | 120.0° |
| C11 | C10 | C9 | H5 | 120.3° | 120.0° |
| C11 | C10 | C9 | N2 | 40.8° | 180.0° |
| C11 | C10 | C9 | O | 137.4° | 0.1° |
| C11 | C10 | H4 | H5 | 119.0° | 120.0° |
| C10 | C11 | H14 | H15 | 120.0° | 120.0° |
| C10 | C11 | H14 | H16 | 120.0° | 120.0° |
| C10 | C11 | H15 | H16 | 120.0° | 120.0° |
| C15 | N3 | C3 | H6 | 180.0° | 180.0° |
| N3 | C15 | C5 | H10 | 180.0° | 179.9° |
| C15 | N3 | C3 | N1 | 175.4° | 180.0° |
| C15 | N3 | C3 | C4 | 0.2° | 0.1° |
| N3 | C15 | C5 | C6 | 174.4° | 180.0° |
| N3 | C15 | C5 | C4 | 0.9° | 0.0° |
| C3 | N3 | C15 | C5 | 0.5° | 0.0° |
| N3 | C3 | N1 | C4 | 174.8° | 179.9° |
| N3 | C3 | C4 | C5 | 0.7° | 0.1° |
| N3 | C3 | N1 | C2 | 172.1° | 179.9° |
| N3 | C3 | C4 | C16 | 173.4° | 179.9° |
| C3 | N3 | C15 | H10 | 179.5° | 180.0° |
| C15 | C5 | C6 | C7 | 28.5° | 49.9° |
| C15 | C5 | C4 | C3 | 0.9° | 0.1° |
| C15 | C5 | C6 | C4 | 174.2° | 179.9° |
| C15 | C5 | C6 | C14 | 155.2° | 130.1° |
| C15 | C5 | C4 | C16 | 171.5° | 180.0° |
| C5 | C15 | N3 | H6 | 179.5° | 180.0° |
| C10 | C9 | N2 | O | 178.2° | 179.9° |
| C10 | C9 | N2 | C8 | 171.7° | 175.4° |
| C10 | C9 | N2 | H3 | 8.3° | 4.7° |
| C9 | C10 | H4 | H5 | 119.0° | 119.9° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | H15 | 60.0° | 60.0° |
| C9 | C10 | C11 | H16 | 60.0° | 60.0° |
| C9 | N2 | C8 | H3 | 180.0° | 180.0° |
| C9 | N2 | C8 | C7 | 172.7° | 35.1° |
| C9 | N2 | C8 | C12 | 2.6° | 144.9° |
| N2 | C9 | C10 | H4 | 79.5° | 59.9° |
| N2 | C9 | C10 | H5 | 161.1° | 60.0° |
| N2 | C8 | C7 | C12 | 175.3° | 180.0° |
| N2 | C8 | C7 | C6 | 173.7° | 180.0° |
| C8 | N2 | C9 | O | 10.2° | 4.6° |
| N2 | C8 | C12 | C13 | 174.8° | 180.0° |
| N2 | C8 | C7 | H1 | 6.3° | 0.3° |
| N2 | C8 | C12 | H13 | 5.2° | 0.0° |
| C8 | C7 | C6 | H1 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 174.5° | 180.0° |
| C8 | C7 | C6 | C14 | 1.8° | 0.0° |
| C7 | C8 | C12 | C13 | 0.6° | 0.0° |
| C7 | C8 | N2 | H3 | 7.3° | 144.9° |
| C7 | C8 | C12 | H13 | 179.4° | 180.0° |
| C7 | C6 | C5 | C14 | 176.2° | 180.0° |
| C7 | C6 | C5 | C4 | 145.7° | 130.0° |
| C6 | C7 | C8 | C12 | 1.6° | 0.0° |
| C7 | C6 | C14 | C13 | 1.0° | 0.0° |
| C7 | C6 | C14 | H11 | 179.0° | 180.0° |
| N1 | C3 | C4 | C5 | 174.8° | 180.0° |
| N1 | C3 | C4 | C16 | 2.1° | 0.0° |
| C3 | N1 | C2 | C1 | 1.5° | 0.0° |
| C3 | N1 | C2 | H2 | 178.5° | 180.0° |
| N1 | C3 | N3 | H6 | 4.5° | 0.1° |
| C3 | C4 | C5 | C6 | 174.1° | 180.0° |
| C3 | C4 | C5 | C16 | 170.5° | 180.0° |
| C4 | C3 | N1 | C2 | 2.7° | 0.0° |
| C3 | C4 | C16 | C1 | 0.3° | 0.1° |
| C4 | C3 | N3 | H6 | 179.9° | 179.9° |
| C3 | C4 | C16 | H9 | 179.7° | 180.0° |
| O | C9 | N2 | H3 | 169.9° | 175.4° |
| O | C9 | C10 | H4 | 102.3° | 120.0° |
| O | C9 | C10 | H5 | 17.1° | 120.1° |
| C6 | C5 | C4 | C16 | 3.6° | 0.0° |
| C5 | C6 | C14 | C13 | 175.3° | 180.0° |
| C5 | C6 | C7 | H1 | 5.5° | 0.2° |
| C6 | C5 | C15 | H10 | 5.6° | 0.0° |
| C5 | C6 | C14 | H11 | 4.7° | 0.0° |
| C4 | C5 | C6 | C14 | 30.6° | 50.0° |
| C5 | C4 | C16 | C1 | 170.1° | 180.0° |
| C5 | C4 | C16 | H9 | 9.9° | 0.1° |
| C4 | C5 | C15 | H10 | 179.1° | 179.9° |
| N1 | C2 | C1 | H2 | 180.0° | 179.9° |
| N1 | C2 | C1 | C16 | 0.1° | 0.0° |
| N1 | C2 | C1 | C | 179.9° | 179.9° |
| C8 | C12 | C13 | H13 | 180.0° | 180.0° |
| C8 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C8 | C7 | H1 | 178.4° | 179.8° |
| C12 | C8 | N2 | H3 | 177.4° | 35.1° |
| C8 | C12 | C13 | H12 | 179.8° | 180.0° |
| C6 | C14 | C13 | C12 | 0.0° | 0.0° |
| C6 | C14 | C13 | H11 | 180.0° | 180.0° |
| C14 | C6 | C7 | H1 | 178.2° | 179.8° |
| C6 | C14 | C13 | H12 | 180.0° | 180.0° |
| C4 | C16 | C1 | C2 | 0.8° | 0.0° |
| C4 | C16 | C1 | H9 | 180.0° | 179.9° |
| C4 | C16 | C1 | C | 179.3° | 180.0° |
| C2 | C1 | C16 | C | 180.0° | 180.0° |
| C2 | C1 | C | N | 7.5° | 0.1° |
| C2 | C1 | C | O1 | 172.5° | 180.0° |
| C2 | C1 | C16 | H9 | 179.3° | 179.9° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H11 | 179.9° | 180.0° |
| C14 | C13 | C12 | H13 | 179.8° | 180.0° |
| C16 | C1 | C | N | 172.5° | 180.0° |
| C16 | C1 | C | O1 | 7.6° | 0.0° |
| C16 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C | N | O1 | 180.0° | 179.9° |
| C | C1 | C2 | H2 | 0.1° | 0.0° |
| C1 | C | N | H7 | 180.0° | 180.0° |
| C1 | C | N | H8 | 0.0° | 0.0° |
| C | C1 | C16 | H9 | 0.7° | 0.1° |
| C | N | H7 | H8 | 180.0° | 180.0° |
| O1 | C | N | H7 | 0.0° | 0.0° |
| O1 | C | N | H8 | 180.0° | 180.0° |
| H4 | C10 | C11 | H14 | 59.7° | 60.0° |
| H4 | C10 | C11 | H15 | 60.3° | 180.0° |
| H4 | C10 | C11 | H16 | 179.6° | 60.0° |
| H5 | C10 | C11 | H14 | 59.7° | 60.0° |
| H5 | C10 | C11 | H15 | 179.7° | 60.0° |
| H5 | C10 | C11 | H16 | 60.3° | 179.9° |
| H6 | N3 | C15 | H10 | 0.5° | 0.0° |
| H11 | C14 | C13 | H12 | 0.0° | 0.0° |
| H12 | C13 | C12 | H13 | 0.2° | 0.0° |
| H14 | C11 | H15 | H16 | 120.0° | 120.0° |
