54Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C15 | doub | 1.21Å | 1.22Å | |
| C15 | N1 | sing | 1.34Å | 1.36Å | |
| C15 | N2 | sing | 1.34Å | 1.37Å | |
| N1 | C14 | sing | 1.34Å | 1.37Å | |
| O1 | C14 | doub | 1.21Å | 1.21Å | |
| C14 | C13 | sing | 1.50Å | 1.53Å | |
| N2 | C16 | sing | 1.34Å | 1.37Å | |
| C16 | C13 | sing | 1.50Å | 1.54Å | |
| C16 | O3 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.55Å | |
| C | N | sing | 1.46Å | 1.48Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| O4 | N3 | sing | 1.22Å | 1.22Å | |
| C1 | O | sing | 1.43Å | 1.44Å | |
| N3 | C9 | sing | 1.48Å | 1.46Å | |
| N3 | O5 | doub | 1.22Å | 1.23Å | |
| N | C6 | sing | 1.39Å | 1.41Å | |
| N | C5 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| O | C3 | sing | 1.43Å | 1.44Å | |
| C8 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C15 | N1 | 122.5° | 119.2° |
| O2 | C15 | N2 | 122.3° | 119.2° |
| N1 | C15 | N2 | 115.2° | 121.6° |
| C15 | N1 | C14 | 127.5° | 122.0° |
| C15 | N1 | H16 | 116.3° | 119.0° |
| C15 | N2 | C16 | 127.9° | 122.0° |
| C15 | N2 | H17 | 116.1° | 119.0° |
| N1 | C14 | O1 | 120.8° | 119.0° |
| N1 | C14 | C13 | 118.7° | 121.9° |
| C14 | N1 | H16 | 116.2° | 119.0° |
| O1 | C14 | C13 | 120.5° | 119.1° |
| C14 | C13 | C16 | 112.7° | 110.7° |
| C14 | C13 | C12 | 106.0° | 109.5° |
| C14 | C13 | C | 111.2° | 109.5° |
| N2 | C16 | C13 | 118.0° | 121.9° |
| N2 | C16 | O3 | 120.4° | 119.1° |
| C16 | N2 | H17 | 116.1° | 119.0° |
| C13 | C16 | O3 | 121.7° | 119.0° |
| C16 | C13 | C12 | 107.1° | 109.6° |
| C16 | C13 | C | 111.1° | 109.6° |
| C12 | C13 | C | 108.4° | 107.9° |
| C13 | C12 | C11 | 110.0° | 110.0° |
| C13 | C12 | H14 | 109.4° | 109.4° |
| C13 | C12 | H15 | 109.4° | 109.3° |
| C13 | C | C1 | 112.5° | 109.8° |
| C13 | C | N | 112.7° | 108.8° |
| C13 | C | H | 107.2° | 109.6° |
| C12 | C11 | C10 | 121.8° | 118.2° |
| C12 | C11 | C6 | 118.5° | 122.1° |
| C11 | C12 | H14 | 109.3° | 109.4° |
| C11 | C12 | H15 | 109.3° | 109.4° |
| C2 | C1 | C | 115.1° | 109.6° |
| C2 | C1 | O | 105.3° | 109.5° |
| C2 | C1 | H1 | 108.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C | N | 108.9° | 109.3° |
| C | C1 | O | 110.6° | 109.0° |
| C | C1 | H1 | 107.9° | 109.6° |
| C1 | C | H | 107.2° | 109.6° |
| C | N | C6 | 122.4° | 113.2° |
| C | N | C5 | 113.3° | 111.0° |
| N | C | H | 108.0° | 109.8° |
| C11 | C10 | C9 | 119.8° | 120.5° |
| C10 | C11 | C6 | 119.7° | 119.8° |
| C11 | C10 | H13 | 120.1° | 119.7° |
| C10 | C9 | N3 | 119.2° | 120.0° |
| C10 | C9 | C8 | 120.7° | 119.9° |
| C9 | C10 | H13 | 120.1° | 119.8° |
| C11 | C6 | N | 119.5° | 122.7° |
| C11 | C6 | C7 | 119.5° | 119.4° |
| O4 | N3 | C9 | 118.7° | 120.0° |
| O4 | N3 | O5 | 123.1° | 120.0° |
| C1 | O | C3 | 112.0° | 113.9° |
| O | C1 | H1 | 109.3° | 109.6° |
| C9 | N3 | O5 | 118.1° | 120.0° |
| N3 | C9 | C8 | 120.0° | 120.0° |
| C6 | N | C5 | 124.3° | 111.9° |
| N | C6 | C7 | 121.0° | 117.9° |
| N | C5 | C3 | 110.4° | 109.0° |
| N | C5 | H9 | 109.3° | 109.5° |
| N | C5 | H10 | 109.3° | 109.6° |
| C9 | C8 | C7 | 119.7° | 119.9° |
| C9 | C8 | H12 | 120.2° | 120.0° |
| C6 | C7 | C8 | 120.5° | 120.5° |
| C6 | C7 | H11 | 119.8° | 119.7° |
| O | C3 | C5 | 108.9° | 109.5° |
| O | C3 | C4 | 107.2° | 109.4° |
| O | C3 | H2 | 109.7° | 109.5° |
| C7 | C8 | H12 | 120.1° | 120.1° |
| C8 | C7 | H11 | 119.7° | 119.8° |
| C5 | C3 | C4 | 113.4° | 109.4° |
| C3 | C5 | H9 | 109.2° | 109.5° |
| C3 | C5 | H10 | 109.3° | 109.6° |
| C5 | C3 | H2 | 108.8° | 109.5° |
| C4 | C3 | H2 | 108.7° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.4° |
| C3 | C4 | H6 | 109.5° | 109.4° |
| H9 | C5 | H10 | 109.5° | 109.6° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H6 | 109.4° | 109.5° |
| H8 | C4 | H6 | 109.5° | 109.5° |
| H3 | C2 | H5 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C15 | N1 | N2 | 180.0° | 180.0° |
| O2 | C15 | N1 | C14 | 179.4° | 179.9° |
| O2 | C15 | N2 | C16 | 179.1° | 179.9° |
| O2 | C15 | N2 | H17 | 0.8° | 0.2° |
| O2 | C15 | N1 | H16 | 0.6° | 0.1° |
| C15 | N1 | C14 | H16 | 180.0° | 180.0° |
| C15 | N1 | C14 | O1 | 179.9° | 179.8° |
| C15 | N1 | C14 | C13 | 0.5° | 0.2° |
| N1 | C15 | N2 | C16 | 0.9° | 0.1° |
| N1 | C15 | N2 | H17 | 179.1° | 179.8° |
| N2 | C15 | N1 | C14 | 0.6° | 0.1° |
| C15 | N2 | C16 | H17 | 180.0° | 179.9° |
| C15 | N2 | C16 | C13 | 0.1° | 0.1° |
| C15 | N2 | C16 | O3 | 179.3° | 179.9° |
| N2 | C15 | N1 | H16 | 179.4° | 179.9° |
| N1 | C14 | O1 | C13 | 179.6° | 180.0° |
| N1 | C14 | C13 | C16 | 1.4° | 0.4° |
| N1 | C14 | C13 | C12 | 115.5° | 120.6° |
| N1 | C14 | C13 | C | 126.8° | 121.3° |
| O1 | C14 | C13 | C16 | 179.1° | 179.6° |
| O1 | C14 | C13 | C12 | 64.1° | 59.4° |
| O1 | C14 | C13 | C | 53.6° | 58.6° |
| O1 | C14 | N1 | H16 | 0.1° | 0.2° |
| C14 | C13 | C16 | N2 | 1.2° | 0.4° |
| C14 | C13 | C16 | C12 | 116.2° | 120.9° |
| C14 | C13 | C16 | C | 125.6° | 120.9° |
| C14 | C13 | C16 | O3 | 178.2° | 179.6° |
| C14 | C13 | C12 | C | 119.5° | 119.1° |
| C14 | C13 | C12 | C11 | 179.7° | 165.6° |
| C14 | C13 | C | C1 | 77.0° | 53.6° |
| C14 | C13 | C | N | 159.3° | 173.2° |
| C14 | C13 | C12 | H14 | 60.2° | 45.4° |
| C14 | C13 | C12 | H15 | 59.6° | 74.3° |
| C14 | C13 | C | H | 40.7° | 66.7° |
| C13 | C14 | N1 | H16 | 179.4° | 179.8° |
| N2 | C16 | C13 | O3 | 179.3° | 180.0° |
| N2 | C16 | C13 | C12 | 115.1° | 120.5° |
| N2 | C16 | C13 | C | 126.7° | 121.2° |
| C16 | C13 | C12 | C | 119.9° | 119.3° |
| C16 | C13 | C12 | C11 | 59.7° | 72.7° |
| C16 | C13 | C | C1 | 49.4° | 68.0° |
| C16 | C13 | C | N | 74.3° | 51.5° |
| C16 | C13 | C12 | H14 | 60.4° | 167.0° |
| C16 | C13 | C12 | H15 | 179.8° | 47.4° |
| C16 | C13 | C | H | 167.0° | 171.6° |
| C13 | C16 | N2 | H17 | 179.9° | 179.9° |
| O3 | C16 | C13 | C12 | 65.6° | 59.5° |
| O3 | C16 | C13 | C | 52.6° | 58.7° |
| O3 | C16 | N2 | H17 | 0.8° | 0.1° |
| C13 | C12 | C11 | H14 | 120.1° | 120.2° |
| C13 | C12 | C11 | H15 | 120.1° | 120.0° |
| C12 | C13 | C | C1 | 166.8° | 172.7° |
| C12 | C13 | C | N | 43.1° | 67.8° |
| C13 | C12 | C11 | C10 | 138.6° | 165.0° |
| C13 | C12 | C11 | C6 | 39.7° | 15.5° |
| C13 | C12 | H14 | H15 | 119.8° | 119.6° |
| C12 | C13 | C | H | 75.6° | 52.3° |
| C | C13 | C12 | C11 | 60.2° | 46.5° |
| C13 | C | C1 | C2 | 62.2° | 63.9° |
| C13 | C | C1 | N | 125.8° | 119.2° |
| C13 | C | C1 | H | 117.6° | 120.4° |
| C13 | C | N | H | 118.2° | 119.9° |
| C13 | C | C1 | O | 178.6° | 176.3° |
| C13 | C | N | C6 | 4.4° | 54.1° |
| C13 | C | N | C5 | 177.4° | 179.1° |
| C13 | C | C1 | H1 | 59.0° | 56.4° |
| C | C13 | C12 | H14 | 179.7° | 73.7° |
| C | C13 | C12 | H15 | 59.9° | 166.6° |
| C12 | C11 | C10 | C6 | 178.3° | 179.5° |
| C12 | C11 | C10 | C9 | 180.0° | 179.0° |
| C12 | C11 | C6 | N | 0.6° | 1.6° |
| C12 | C11 | C6 | C7 | 179.7° | 178.5° |
| C12 | C11 | C10 | H13 | 0.0° | 1.0° |
| C11 | C12 | H14 | H15 | 119.7° | 119.8° |
| C2 | C1 | C | O | 119.2° | 119.9° |
| C2 | C1 | C | H1 | 121.2° | 120.2° |
| C2 | C1 | C | N | 172.0° | 176.9° |
| C2 | C1 | O | H1 | 116.3° | 120.2° |
| C2 | C1 | O | C3 | 175.1° | 178.4° |
| C1 | C2 | H3 | H5 | 120.0° | 119.9° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 120.0° | 120.0° |
| C2 | C1 | C | H | 55.4° | 56.5° |
| C1 | C | N | H | 116.2° | 120.2° |
| C | C1 | O | H1 | 118.7° | 119.9° |
| C1 | C | N | C6 | 130.0° | 174.0° |
| C1 | C | N | C5 | 51.7° | 59.2° |
| C | C1 | O | C3 | 60.0° | 58.4° |
| C | C1 | C2 | H3 | 180.0° | 37.8° |
| C | C1 | C2 | H5 | 60.0° | 82.2° |
| C | C1 | C2 | H4 | 60.0° | 157.8° |
| C | N | C6 | C11 | 19.5° | 21.4° |
| N | C | C1 | O | 52.8° | 57.0° |
| C | N | C6 | C5 | 178.1° | 126.3° |
| C | N | C6 | C7 | 160.7° | 158.7° |
| C | N | C5 | C3 | 55.4° | 58.7° |
| C | N | C5 | H9 | 175.5° | 178.5° |
| C | N | C5 | H10 | 64.8° | 61.2° |
| N | C | C1 | H1 | 66.7° | 62.9° |
| C11 | C10 | C9 | H13 | 180.0° | 179.9° |
| C11 | C10 | C9 | N3 | 179.1° | 179.9° |
| C10 | C11 | C6 | N | 178.9° | 178.9° |
| C11 | C10 | C9 | C8 | 1.5° | 0.2° |
| C10 | C11 | C6 | C7 | 1.3° | 1.0° |
| C10 | C11 | C12 | H14 | 18.5° | 74.8° |
| C10 | C11 | C12 | H15 | 101.4° | 44.9° |
| C9 | C10 | C11 | C6 | 1.8° | 0.5° |
| C10 | C9 | N3 | O4 | 1.9° | 0.6° |
| C10 | C9 | N3 | C8 | 179.3° | 179.7° |
| C10 | C9 | N3 | O5 | 178.3° | 179.7° |
| C10 | C9 | C8 | C7 | 0.8° | 0.4° |
| C10 | C9 | C8 | H12 | 179.2° | 179.6° |
| C11 | C6 | N | C7 | 179.8° | 179.8° |
| C11 | C6 | N | C5 | 158.6° | 147.7° |
| C11 | C6 | C7 | C8 | 0.7° | 0.7° |
| C11 | C6 | C7 | H11 | 179.4° | 179.3° |
| C6 | C11 | C10 | H13 | 178.3° | 179.5° |
| C6 | C11 | C12 | H14 | 159.8° | 104.7° |
| C6 | C11 | C12 | H15 | 80.4° | 135.5° |
| O4 | N3 | C9 | O5 | 179.8° | 179.7° |
| O4 | N3 | C9 | C8 | 177.5° | 179.7° |
| C1 | O | C3 | C5 | 62.0° | 58.4° |
| C1 | O | C3 | C4 | 174.8° | 178.3° |
| C1 | O | C3 | H2 | 57.0° | 61.8° |
| O | C1 | C2 | H3 | 57.9° | 81.7° |
| O | C1 | C2 | H5 | 62.2° | 158.3° |
| O | C1 | C2 | H4 | 177.8° | 38.3° |
| O | C1 | C | H | 63.8° | 63.3° |
| N3 | C9 | C8 | C7 | 179.8° | 179.8° |
| N3 | C9 | C8 | H12 | 0.2° | 0.2° |
| N3 | C9 | C10 | H13 | 0.8° | 0.0° |
| O5 | N3 | C9 | C8 | 2.3° | 0.0° |
| N | C6 | C7 | C8 | 179.6° | 179.1° |
| C6 | N | C5 | C3 | 126.4° | 173.8° |
| N | C6 | C7 | H11 | 0.4° | 0.9° |
| C6 | N | C5 | H9 | 6.3° | 54.0° |
| C6 | N | C5 | H10 | 113.4° | 66.3° |
| C6 | N | C | H | 113.8° | 65.8° |
| C5 | N | C6 | C7 | 21.2° | 32.5° |
| N | C5 | C3 | O | 58.3° | 56.5° |
| N | C5 | C3 | H9 | 120.1° | 119.8° |
| N | C5 | C3 | H10 | 120.1° | 119.9° |
| N | C5 | C3 | C4 | 177.7° | 176.4° |
| N | C5 | H9 | H10 | 119.6° | 120.3° |
| N | C5 | C3 | H2 | 61.3° | 63.6° |
| C5 | N | C | H | 64.4° | 61.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | H12 | 180.0° | 180.0° |
| C9 | C8 | C7 | H11 | 179.6° | 180.0° |
| C8 | C9 | C10 | H13 | 178.5° | 179.8° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | H12 | 179.6° | 180.0° |
| O | C3 | C5 | C4 | 119.3° | 119.9° |
| O | C3 | C5 | H2 | 119.6° | 120.1° |
| O | C3 | C4 | H2 | 118.5° | 120.0° |
| O | C3 | C5 | H9 | 178.5° | 176.2° |
| O | C3 | C5 | H10 | 61.8° | 63.4° |
| O | C3 | C4 | H7 | 180.0° | 60.0° |
| O | C3 | C4 | H8 | 60.0° | 60.0° |
| O | C3 | C4 | H6 | 60.0° | 180.0° |
| C3 | O | C1 | H1 | 58.8° | 61.5° |
| C5 | C3 | C4 | H2 | 121.1° | 120.1° |
| C3 | C5 | H9 | H10 | 119.6° | 120.3° |
| C5 | C3 | C4 | H7 | 59.7° | 60.0° |
| C5 | C3 | C4 | H8 | 60.3° | 180.0° |
| C5 | C3 | C4 | H6 | 179.7° | 60.1° |
| C4 | C3 | C5 | H9 | 62.2° | 63.9° |
| C4 | C3 | C5 | H10 | 57.5° | 56.5° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H6 | 120.0° | 120.0° |
| C3 | C4 | H8 | H6 | 120.0° | 119.9° |
| H12 | C8 | C7 | H11 | 0.4° | 0.0° |
| H9 | C5 | C3 | H2 | 58.9° | 56.2° |
| H10 | C5 | C3 | H2 | 178.6° | 176.5° |
| H2 | C3 | C4 | H7 | 61.5° | 179.9° |
| H2 | C3 | C4 | H8 | 178.5° | 59.9° |
| H2 | C3 | C4 | H6 | 58.5° | 60.0° |
| H7 | C4 | H8 | H6 | 120.0° | 120.1° |
| H1 | C1 | C2 | H3 | 59.0° | 158.1° |
| H1 | C1 | C2 | H5 | 179.1° | 38.1° |
| H1 | C1 | C2 | H4 | 60.9° | 81.9° |
| H1 | C1 | C | H | 176.6° | 176.8° |
| H3 | C2 | H5 | H4 | 120.0° | 120.1° |
