8NQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.55Å | 1.47Å | |
| C6 | C4 | sing | 1.53Å | 1.42Å | |
| C8 | N2 | sing | 1.47Å | 1.44Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| O2 | C16 | doub | 1.22Å | 1.28Å | |
| C5 | C4 | sing | 1.54Å | 1.43Å | |
| C5 | N1 | sing | 1.47Å | 1.41Å | |
| N4 | N2 | sing | 1.28Å | 1.33Å | Aromatic |
| N4 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.55Å | 1.49Å | |
| C15 | C16 | sing | 1.47Å | 1.44Å | |
| C15 | C14 | sing | 1.47Å | 1.42Å | Aromatic |
| C16 | N3 | sing | 1.35Å | 1.30Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.32Å | |
| N1 | C2 | sing | 1.48Å | 1.44Å | |
| C7 | O3 | doub | 1.21Å | 1.23Å | |
| C3 | C2 | sing | 1.55Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N5 | sing | 1.35Å | 1.37Å | |
| N5 | C17 | sing | 1.39Å | 1.44Å | |
| C17 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | N6 | sing | 1.32Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| N6 | C21 | doub | 1.32Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.35Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | BR1 | sing | 1.89Å | 1.73Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C4 | 59.1° | 59.9° |
| C6 | C5 | C4 | 58.8° | 59.3° |
| C6 | C5 | N1 | 118.5° | 118.9° |
| C6 | C5 | H2 | 117.6° | 119.6° |
| C5 | C6 | H3 | 120.1° | 117.5° |
| C5 | C6 | H4 | 120.1° | 117.5° |
| C6 | C4 | C5 | 62.1° | 60.7° |
| C6 | C4 | C3 | 124.1° | 117.5° |
| C6 | C4 | H1 | 116.7° | 119.8° |
| C4 | C6 | H3 | 120.1° | 117.6° |
| C4 | C6 | H4 | 120.1° | 117.6° |
| N2 | C8 | C7 | 111.5° | 109.5° |
| C8 | N2 | N4 | 123.1° | 124.3° |
| C8 | N2 | C9 | 125.7° | 124.4° |
| N2 | C8 | H6 | 108.9° | 109.5° |
| N2 | C8 | H7 | 109.0° | 109.5° |
| C8 | C7 | N1 | 117.3° | 120.0° |
| C8 | C7 | O3 | 121.6° | 120.0° |
| C7 | C8 | H6 | 109.0° | 109.5° |
| C7 | C8 | H7 | 109.0° | 109.5° |
| O2 | C16 | C15 | 118.5° | 120.0° |
| O2 | C16 | N3 | 125.0° | 120.0° |
| C4 | C5 | N1 | 110.0° | 107.1° |
| C5 | C4 | C3 | 109.3° | 105.1° |
| C5 | C4 | H1 | 116.6° | 122.2° |
| C4 | C5 | H2 | 118.5° | 120.8° |
| C5 | N1 | C7 | 126.8° | 126.9° |
| C5 | N1 | C2 | 108.9° | 106.1° |
| N1 | C5 | H2 | 118.8° | 117.2° |
| N2 | N4 | C15 | 109.4° | 111.9° |
| N4 | N2 | C9 | 111.1° | 111.3° |
| N4 | C15 | C16 | 122.3° | 126.8° |
| N4 | C15 | C14 | 107.0° | 106.4° |
| N2 | C9 | C10 | 131.4° | 134.7° |
| N2 | C9 | C14 | 105.8° | 106.1° |
| C4 | C3 | C2 | 103.0° | 102.7° |
| C3 | C4 | H1 | 115.5° | 117.8° |
| C4 | C3 | H11 | 111.1° | 110.8° |
| C4 | C3 | H12 | 111.1° | 110.7° |
| C16 | C15 | C14 | 130.7° | 126.9° |
| C15 | C16 | N3 | 116.4° | 120.0° |
| C15 | C14 | C9 | 106.6° | 104.3° |
| C15 | C14 | C13 | 133.3° | 135.5° |
| C16 | N3 | H13 | 120.0° | 120.0° |
| C16 | N3 | H14 | 120.0° | 120.0° |
| C10 | C9 | C14 | 122.6° | 119.2° |
| C9 | C10 | C11 | 115.5° | 119.7° |
| C9 | C10 | H8 | 122.3° | 120.1° |
| C9 | C14 | C13 | 119.9° | 120.2° |
| C10 | C11 | C12 | 124.4° | 120.8° |
| C10 | C11 | H5 | 117.8° | 119.6° |
| C11 | C10 | H8 | 122.3° | 120.2° |
| C14 | C13 | C12 | 116.3° | 119.6° |
| C14 | C13 | H10 | 121.8° | 120.2° |
| C11 | C12 | C13 | 121.0° | 120.5° |
| C12 | C11 | H5 | 117.8° | 119.6° |
| C11 | C12 | H9 | 119.5° | 119.7° |
| C13 | C12 | H9 | 119.5° | 119.7° |
| C12 | C13 | H10 | 121.8° | 120.2° |
| C7 | N1 | C2 | 122.9° | 127.0° |
| N1 | C7 | O3 | 121.0° | 120.0° |
| N1 | C2 | C3 | 108.1° | 103.3° |
| N1 | C2 | C1 | 110.6° | 110.7° |
| N1 | C2 | H15 | 108.4° | 110.7° |
| C3 | C2 | C1 | 115.2° | 110.7° |
| C2 | C3 | H11 | 111.1° | 110.8° |
| C2 | C3 | H12 | 111.1° | 110.8° |
| C3 | C2 | H15 | 107.2° | 110.6° |
| C2 | C1 | O1 | 120.1° | 120.0° |
| C2 | C1 | N5 | 114.8° | 120.0° |
| C1 | C2 | H15 | 107.1° | 110.8° |
| O1 | C1 | N5 | 125.1° | 120.0° |
| C1 | N5 | C17 | 127.9° | 120.0° |
| C1 | N5 | H16 | 116.0° | 120.0° |
| N5 | C17 | C18 | 121.2° | 119.7° |
| N5 | C17 | N6 | 117.3° | 119.7° |
| C17 | N5 | H16 | 116.0° | 120.0° |
| C18 | C17 | N6 | 120.9° | 120.6° |
| C17 | C18 | C19 | 117.3° | 119.1° |
| C17 | C18 | H17 | 121.4° | 120.5° |
| C17 | N6 | C21 | 122.8° | 121.6° |
| C18 | C19 | C20 | 119.0° | 118.5° |
| C19 | C18 | H17 | 121.4° | 120.4° |
| C18 | C19 | H18 | 120.5° | 120.7° |
| N6 | C21 | C20 | 114.0° | 120.9° |
| N6 | C21 | BR1 | 118.4° | 119.6° |
| C19 | C20 | C21 | 125.2° | 119.3° |
| C20 | C19 | H18 | 120.5° | 120.8° |
| C19 | C20 | H19 | 117.4° | 120.3° |
| C20 | C21 | BR1 | 126.6° | 119.6° |
| C21 | C20 | H19 | 117.4° | 120.4° |
| H3 | C6 | H4 | 109.5° | 115.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.4° | 110.8° |
| H13 | N3 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C4 | H3 | 109.2° | 107.4° |
| C5 | C6 | C4 | H4 | 109.2° | 107.4° |
| C6 | C5 | C4 | N1 | 111.9° | 114.0° |
| C6 | C5 | C4 | H2 | 106.7° | 108.3° |
| C6 | C5 | N1 | H2 | 154.2° | 156.6° |
| C5 | C6 | C4 | C3 | 95.4° | 92.5° |
| C6 | C5 | N1 | C7 | 99.9° | 140.9° |
| C6 | C5 | N1 | C2 | 66.9° | 39.1° |
| C5 | C6 | C4 | H1 | 107.5° | 112.6° |
| C5 | C6 | H3 | H4 | 145.2° | 145.4° |
| C6 | C4 | C3 | H1 | 157.4° | 155.4° |
| C6 | C4 | C3 | C2 | 60.2° | 42.1° |
| C4 | C6 | H3 | H4 | 145.2° | 146.0° |
| C6 | C4 | C3 | H11 | 58.8° | 76.2° |
| C6 | C4 | C3 | H12 | 179.2° | 160.4° |
| N2 | C8 | C7 | H6 | 120.3° | 120.0° |
| N2 | C8 | C7 | H7 | 120.3° | 120.0° |
| C8 | N2 | N4 | C9 | 176.7° | 180.0° |
| C8 | N2 | N4 | C15 | 174.9° | 179.7° |
| C8 | N2 | C9 | C10 | 1.7° | 0.0° |
| C8 | N2 | C9 | C14 | 173.2° | 180.0° |
| N2 | C8 | C7 | N1 | 175.2° | 175.0° |
| N2 | C8 | C7 | O3 | 9.1° | 5.0° |
| N2 | C8 | H6 | H7 | 119.0° | 120.0° |
| C8 | C7 | N1 | C5 | 4.5° | 5.7° |
| C7 | C8 | N2 | N4 | 92.5° | 90.0° |
| C7 | C8 | N2 | C9 | 83.7° | 90.0° |
| C8 | C7 | N1 | O3 | 175.7° | 180.0° |
| C8 | C7 | N1 | C2 | 169.5° | 174.2° |
| C7 | C8 | H6 | H7 | 119.1° | 120.0° |
| O2 | C16 | C15 | N4 | 8.8° | 179.9° |
| O2 | C16 | C15 | N3 | 177.8° | 179.9° |
| O2 | C16 | C15 | C14 | 168.7° | 0.0° |
| O2 | C16 | N3 | H13 | 0.0° | 180.0° |
| O2 | C16 | N3 | H14 | 180.0° | 0.0° |
| C4 | C5 | N1 | H2 | 141.2° | 139.5° |
| C5 | C4 | C3 | H1 | 133.8° | 140.1° |
| C4 | C5 | N1 | C7 | 164.4° | 155.2° |
| C4 | C5 | N1 | C2 | 2.4° | 24.8° |
| C5 | C4 | C3 | C2 | 8.6° | 22.4° |
| C5 | C4 | C3 | H11 | 127.6° | 140.8° |
| C5 | C4 | C3 | H12 | 110.4° | 95.9° |
| N1 | C5 | C4 | C3 | 7.2° | 0.5° |
| C5 | N1 | C7 | C2 | 165.1° | 180.0° |
| C5 | N1 | C7 | O3 | 171.2° | 174.3° |
| C5 | N1 | C2 | C3 | 3.2° | 39.0° |
| C5 | N1 | C2 | C1 | 130.1° | 157.5° |
| N1 | C5 | C4 | H1 | 140.4° | 137.4° |
| N1 | C5 | C6 | H3 | 12.0° | 158.8° |
| N1 | C5 | C6 | H4 | 153.6° | 14.1° |
| C5 | N1 | C2 | H15 | 112.7° | 79.4° |
| N2 | N4 | C15 | C16 | 177.5° | 179.7° |
| N2 | N4 | C15 | C14 | 0.6° | 0.4° |
| N4 | N2 | C9 | C10 | 178.3° | 180.0° |
| N4 | N2 | C9 | C14 | 3.3° | 0.0° |
| N4 | N2 | C8 | H6 | 27.8° | 150.0° |
| N4 | N2 | C8 | H7 | 147.2° | 30.0° |
| C15 | N4 | N2 | C9 | 1.8° | 0.3° |
| N4 | C15 | C16 | C14 | 177.6° | 179.9° |
| N4 | C15 | C16 | N3 | 169.0° | 0.1° |
| N4 | C15 | C14 | C9 | 2.6° | 0.4° |
| N4 | C15 | C14 | C13 | 176.6° | 179.9° |
| N2 | C9 | C14 | C15 | 3.5° | 0.2° |
| N2 | C9 | C10 | C14 | 174.2° | 180.0° |
| N2 | C9 | C10 | C11 | 179.5° | 180.0° |
| N2 | C9 | C14 | C13 | 178.6° | 180.0° |
| C9 | N2 | C8 | H6 | 156.0° | 30.0° |
| C9 | N2 | C8 | H7 | 36.6° | 150.0° |
| N2 | C9 | C10 | H8 | 0.5° | 0.0° |
| C4 | C3 | C2 | N1 | 7.1° | 37.5° |
| C4 | C3 | C2 | H11 | 119.0° | 118.4° |
| C4 | C3 | C2 | H12 | 119.0° | 118.3° |
| C4 | C3 | C2 | C1 | 131.3° | 156.0° |
| C3 | C4 | C5 | H2 | 134.2° | 138.2° |
| C3 | C4 | C6 | H3 | 13.9° | 160.1° |
| C3 | C4 | C6 | H4 | 155.4° | 14.8° |
| C4 | C3 | H11 | H12 | 123.0° | 123.3° |
| C4 | C3 | C2 | H15 | 109.6° | 80.9° |
| C16 | C15 | C14 | C9 | 175.3° | 179.7° |
| C16 | C15 | C14 | C13 | 1.2° | 0.0° |
| C15 | C16 | N3 | H13 | 177.7° | 0.0° |
| C15 | C16 | N3 | H14 | 2.3° | 180.0° |
| C14 | C15 | C16 | N3 | 13.4° | 180.0° |
| C15 | C14 | C9 | C10 | 179.1° | 179.7° |
| C15 | C14 | C9 | C13 | 175.0° | 179.7° |
| C15 | C14 | C13 | C12 | 178.4° | 179.7° |
| C15 | C14 | C13 | H10 | 1.6° | 0.3° |
| C16 | N3 | H13 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C10 | C9 | C14 | C13 | 5.9° | 0.0° |
| C9 | C10 | C11 | C12 | 4.3° | 0.0° |
| C9 | C10 | C11 | H5 | 175.7° | 180.0° |
| C14 | C9 | C10 | C11 | 5.3° | 0.0° |
| C9 | C14 | C13 | C12 | 5.0° | 0.0° |
| C14 | C9 | C10 | H8 | 174.7° | 179.9° |
| C9 | C14 | C13 | H10 | 175.0° | 180.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 3.9° | 0.0° |
| C10 | C11 | C12 | H9 | 176.1° | 180.0° |
| C14 | C13 | C12 | C11 | 4.0° | 0.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | H9 | 176.0° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | H8 | 175.7° | 180.0° |
| C11 | C12 | C13 | H10 | 176.0° | 179.9° |
| C13 | C12 | C11 | H5 | 176.1° | 180.0° |
| C7 | N1 | C2 | C3 | 170.6° | 141.0° |
| C7 | N1 | C2 | C1 | 62.5° | 22.5° |
| C7 | N1 | C5 | H2 | 54.4° | 15.8° |
| N1 | C7 | C8 | H6 | 64.5° | 65.0° |
| N1 | C7 | C8 | H7 | 54.9° | 55.0° |
| C7 | N1 | C2 | H15 | 54.7° | 100.6° |
| C2 | N1 | C7 | O3 | 6.2° | 5.7° |
| N1 | C2 | C3 | C1 | 124.2° | 118.4° |
| N1 | C2 | C3 | H15 | 116.7° | 118.4° |
| N1 | C2 | C1 | H15 | 118.0° | 123.1° |
| N1 | C2 | C1 | O1 | 37.2° | 33.8° |
| N1 | C2 | C1 | N5 | 143.2° | 146.1° |
| C2 | N1 | C5 | H2 | 138.8° | 164.2° |
| N1 | C2 | C3 | H11 | 126.1° | 155.9° |
| N1 | C2 | C3 | H12 | 111.9° | 80.8° |
| O3 | C7 | C8 | H6 | 111.2° | 115.0° |
| O3 | C7 | C8 | H7 | 129.4° | 125.0° |
| C3 | C2 | C1 | H15 | 119.2° | 123.1° |
| C3 | C2 | C1 | O1 | 85.7° | 80.0° |
| C3 | C2 | C1 | N5 | 93.9° | 100.0° |
| C2 | C3 | C4 | H1 | 142.4° | 162.5° |
| C2 | C3 | H11 | H12 | 123.0° | 123.3° |
| C2 | C1 | O1 | N5 | 179.6° | 180.0° |
| C2 | C1 | N5 | C17 | 169.6° | 175.0° |
| C1 | C2 | C3 | H11 | 109.7° | 85.7° |
| C1 | C2 | C3 | H12 | 12.4° | 37.7° |
| C2 | C1 | N5 | H16 | 10.4° | 5.0° |
| O1 | C1 | N5 | C17 | 10.8° | 5.0° |
| O1 | C1 | C2 | H15 | 155.1° | 156.9° |
| O1 | C1 | N5 | H16 | 169.2° | 175.1° |
| C1 | N5 | C17 | H16 | 180.0° | 179.9° |
| C1 | N5 | C17 | C18 | 21.3° | 174.6° |
| C1 | N5 | C17 | N6 | 149.7° | 5.1° |
| N5 | C1 | C2 | H15 | 25.2° | 23.0° |
| N5 | C17 | C18 | N6 | 170.7° | 179.7° |
| N5 | C17 | C18 | C19 | 175.5° | 180.0° |
| N5 | C17 | N6 | C21 | 175.7° | 179.8° |
| N5 | C17 | C18 | H17 | 4.5° | 0.1° |
| C17 | C18 | C19 | H17 | 180.0° | 180.0° |
| C18 | C17 | N6 | C21 | 4.7° | 0.5° |
| C17 | C18 | C19 | C20 | 7.3° | 0.0° |
| C18 | C17 | N5 | H16 | 158.7° | 5.5° |
| C17 | C18 | C19 | H18 | 172.7° | 179.9° |
| N6 | C17 | C18 | C19 | 4.8° | 0.2° |
| C17 | N6 | C21 | C20 | 6.4° | 0.4° |
| C17 | N6 | C21 | BR1 | 175.5° | 179.7° |
| N6 | C17 | N5 | H16 | 30.3° | 174.8° |
| N6 | C17 | C18 | H17 | 175.2° | 179.8° |
| C18 | C19 | C20 | H18 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 10.2° | 0.0° |
| C18 | C19 | C20 | H19 | 169.8° | 180.0° |
| N6 | C21 | C20 | C19 | 9.4° | 0.2° |
| N6 | C21 | C20 | BR1 | 168.0° | 179.8° |
| N6 | C21 | C20 | H19 | 170.6° | 179.8° |
| C19 | C20 | C21 | H19 | 180.0° | 180.0° |
| C19 | C20 | C21 | BR1 | 177.4° | 180.0° |
| C20 | C19 | C18 | H17 | 172.7° | 179.9° |
| C21 | C20 | C19 | H18 | 169.7° | 180.0° |
| BR1 | C21 | C20 | H19 | 2.6° | 0.0° |
| H1 | C4 | C5 | H2 | 0.9° | 0.3° |
| H1 | C4 | C6 | H3 | 143.3° | 5.2° |
| H1 | C4 | C6 | H4 | 1.8° | 140.1° |
| H1 | C4 | C3 | H11 | 98.6° | 79.1° |
| H1 | C4 | C3 | H12 | 23.4° | 44.2° |
| H2 | C5 | C6 | H3 | 142.6° | 2.8° |
| H2 | C5 | C6 | H4 | 1.0° | 142.0° |
| H5 | C11 | C10 | H8 | 4.2° | 0.1° |
| H5 | C11 | C12 | H9 | 3.9° | 0.0° |
| H9 | C12 | C13 | H10 | 4.0° | 0.0° |
| H11 | C3 | C2 | H15 | 9.4° | 37.5° |
| H12 | C3 | C2 | H15 | 131.4° | 160.8° |
| H17 | C18 | C19 | H18 | 7.3° | 0.0° |
| H18 | C19 | C20 | H19 | 10.3° | 0.0° |
