6MQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.53Å | 1.51Å | |
| O4 | C14 | sing | 1.44Å | 1.43Å | |
| O4 | C17 | sing | 1.45Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | O3 | sing | 1.44Å | 1.42Å | |
| C1 | C17 | sing | 1.54Å | 1.53Å | |
| C1 | O1 | sing | 1.44Å | 1.41Å | |
| C1 | O | sing | 1.43Å | 1.40Å | |
| O3 | C13 | sing | 1.44Å | 1.43Å | |
| C17 | C13 | sing | 1.56Å | 1.54Å | |
| O1 | C2 | sing | 1.44Å | 1.44Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| C13 | C2 | sing | 1.55Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N | sing | 1.47Å | 1.45Å | |
| N | C4 | sing | 1.38Å | 1.34Å | |
| C4 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | N5 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C12 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.36Å | 1.40Å | |
| C10 | C9 | sing | 1.47Å | 1.47Å | |
| N2 | C8 | doub | 1.31Å | 1.33Å | |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | N4 | sing | 1.35Å | 1.37Å | |
| C8 | N4 | sing | 1.37Å | 1.36Å | |
| C8 | N3 | sing | 1.37Å | 1.34Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C14 | O4 | 109.9° | 110.1° |
| C16 | C14 | C15 | 113.3° | 110.1° |
| C16 | C14 | O3 | 109.4° | 110.2° |
| C14 | C16 | H21 | 109.5° | 109.5° |
| C14 | C16 | H22 | 109.4° | 109.4° |
| C14 | C16 | H23 | 109.5° | 109.4° |
| C14 | O4 | C17 | 107.9° | 103.7° |
| O4 | C14 | C15 | 109.8° | 110.1° |
| O4 | C14 | O3 | 104.6° | 106.1° |
| O4 | C17 | C1 | 111.2° | 108.6° |
| O4 | C17 | C13 | 104.7° | 102.9° |
| O4 | C17 | H17 | 113.0° | 113.7° |
| C15 | C14 | O3 | 109.5° | 110.1° |
| C14 | C15 | H18 | 109.5° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| C14 | C15 | H20 | 109.5° | 109.5° |
| C14 | O3 | C13 | 107.5° | 107.3° |
| C17 | C1 | O1 | 106.8° | 107.4° |
| C17 | C1 | O | 107.3° | 109.9° |
| C1 | C17 | C13 | 104.7° | 104.1° |
| C17 | C1 | H4 | 109.1° | 109.9° |
| C1 | C17 | H17 | 111.4° | 113.1° |
| O1 | C1 | O | 111.8° | 109.8° |
| C1 | O1 | C2 | 109.3° | 106.9° |
| O1 | C1 | H4 | 110.7° | 109.9° |
| C1 | O | C | 113.3° | 114.0° |
| O | C1 | H4 | 110.9° | 110.0° |
| O3 | C13 | C17 | 104.3° | 105.0° |
| O3 | C13 | C2 | 110.2° | 108.9° |
| O3 | C13 | H11 | 113.3° | 113.5° |
| C17 | C13 | C2 | 105.3° | 102.2° |
| C17 | C13 | H11 | 111.5° | 113.2° |
| C13 | C17 | H17 | 111.3° | 113.4° |
| O1 | C2 | C13 | 105.2° | 103.9° |
| O1 | C2 | C3 | 109.3° | 110.5° |
| O1 | C2 | H5 | 109.9° | 110.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.4° | 109.5° |
| C13 | C2 | C3 | 114.7° | 110.6° |
| C13 | C2 | H5 | 108.8° | 110.7° |
| C2 | C13 | H11 | 111.7° | 113.1° |
| C2 | C3 | N | 112.9° | 109.5° |
| C3 | C2 | H5 | 108.9° | 110.5° |
| C2 | C3 | H6 | 108.6° | 109.4° |
| C2 | C3 | H7 | 108.6° | 109.5° |
| C3 | N | C4 | 122.6° | 120.0° |
| N | C3 | H6 | 108.6° | 109.5° |
| N | C3 | H7 | 108.6° | 109.5° |
| C3 | N | H9 | 106.1° | 120.0° |
| N | C4 | N1 | 123.6° | 125.0° |
| N | C4 | N5 | 122.9° | 124.9° |
| C4 | N | H9 | 106.1° | 120.0° |
| N1 | C4 | N5 | 113.4° | 110.0° |
| C4 | N1 | C5 | 104.6° | 107.3° |
| C4 | N1 | H15 | 127.7° | 126.3° |
| C4 | N5 | C12 | 106.7° | 109.5° |
| N1 | C5 | C12 | 109.6° | 106.1° |
| N1 | C5 | C6 | 130.2° | 133.3° |
| C5 | N1 | H15 | 127.7° | 126.4° |
| N5 | C12 | C5 | 105.7° | 107.1° |
| N5 | C12 | C11 | 132.6° | 132.9° |
| C12 | C5 | C6 | 120.1° | 120.6° |
| C5 | C12 | C11 | 121.6° | 120.0° |
| C5 | C6 | C7 | 118.7° | 119.7° |
| C5 | C6 | H8 | 120.6° | 120.1° |
| C12 | C11 | C10 | 118.6° | 119.5° |
| C12 | C11 | H10 | 120.7° | 120.3° |
| C6 | C7 | C10 | 120.3° | 119.7° |
| C6 | C7 | N2 | 118.0° | 121.3° |
| C7 | C6 | H8 | 120.6° | 120.1° |
| C11 | C10 | C7 | 120.7° | 120.4° |
| C11 | C10 | C9 | 120.5° | 121.5° |
| C10 | C11 | H10 | 120.7° | 120.2° |
| C10 | C7 | N2 | 121.6° | 119.0° |
| C7 | C10 | C9 | 118.7° | 118.1° |
| C7 | N2 | C8 | 118.1° | 121.6° |
| C10 | C9 | O2 | 124.3° | 121.2° |
| C10 | C9 | N4 | 114.9° | 117.6° |
| N2 | C8 | N4 | 122.5° | 123.1° |
| N2 | C8 | N3 | 119.9° | 118.5° |
| O2 | C9 | N4 | 120.8° | 121.2° |
| C9 | N4 | C8 | 124.0° | 120.6° |
| C9 | N4 | H14 | 118.0° | 119.7° |
| N4 | C8 | N3 | 117.5° | 118.5° |
| C8 | N4 | H14 | 118.0° | 119.7° |
| C8 | N3 | H12 | 120.0° | 120.0° |
| C8 | N3 | H13 | 120.0° | 120.0° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H12 | N3 | H13 | 120.0° | 120.0° |
| H18 | C15 | H19 | 109.5° | 109.4° |
| H18 | C15 | H20 | 109.5° | 109.4° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H21 | C16 | H23 | 109.4° | 109.5° |
| H22 | C16 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C14 | O4 | C15 | 125.3° | 121.6° |
| C16 | C14 | O4 | O3 | 117.4° | 119.2° |
| C16 | C14 | O4 | C17 | 148.2° | 158.5° |
| C16 | C14 | C15 | O3 | 122.5° | 121.7° |
| C16 | C14 | O3 | C13 | 151.3° | 145.7° |
| C16 | C14 | C15 | H18 | 180.0° | 179.8° |
| C16 | C14 | C15 | H19 | 60.0° | 59.8° |
| C16 | C14 | C15 | H20 | 60.0° | 60.2° |
| C14 | C16 | H21 | H22 | 120.0° | 120.0° |
| C14 | C16 | H21 | H23 | 120.0° | 120.0° |
| C14 | C16 | H22 | H23 | 120.0° | 120.0° |
| O4 | C14 | C15 | O3 | 114.3° | 116.7° |
| C14 | O4 | C17 | C1 | 128.9° | 145.1° |
| O4 | C14 | O3 | C13 | 33.7° | 26.5° |
| C14 | O4 | C17 | C13 | 16.3° | 35.1° |
| C14 | O4 | C17 | H17 | 105.0° | 88.0° |
| O4 | C14 | C15 | H18 | 56.7° | 58.6° |
| O4 | C14 | C15 | H19 | 176.7° | 178.6° |
| O4 | C14 | C15 | H20 | 63.3° | 61.4° |
| O4 | C14 | C16 | H21 | 180.0° | 61.5° |
| O4 | C14 | C16 | H22 | 60.0° | 178.5° |
| O4 | C14 | C16 | H23 | 60.0° | 58.6° |
| C17 | O4 | C14 | C15 | 86.6° | 80.0° |
| C17 | O4 | C14 | O3 | 30.8° | 39.2° |
| O4 | C17 | C1 | C13 | 112.6° | 109.1° |
| O4 | C17 | C1 | H17 | 127.0° | 127.3° |
| O4 | C17 | C1 | O1 | 97.7° | 113.1° |
| O4 | C17 | C1 | O | 142.3° | 127.5° |
| O4 | C17 | C13 | O3 | 4.1° | 19.4° |
| O4 | C17 | C13 | H17 | 122.4° | 123.3° |
| O4 | C17 | C13 | C2 | 120.1° | 94.3° |
| O4 | C17 | C1 | H4 | 22.0° | 6.4° |
| O4 | C17 | C13 | H11 | 118.6° | 143.8° |
| C15 | C14 | O3 | C13 | 83.9° | 92.6° |
| C14 | C15 | H18 | H19 | 120.0° | 120.1° |
| C14 | C15 | H18 | H20 | 120.0° | 120.0° |
| C14 | C15 | H19 | H20 | 120.0° | 120.1° |
| C15 | C14 | C16 | H21 | 56.8° | 60.1° |
| C15 | C14 | C16 | H22 | 176.8° | 59.9° |
| C15 | C14 | C16 | H23 | 63.2° | 179.8° |
| C14 | O3 | C13 | C17 | 23.1° | 4.0° |
| C14 | O3 | C13 | C2 | 135.7° | 112.9° |
| C14 | O3 | C13 | H11 | 98.4° | 120.2° |
| O3 | C14 | C15 | H18 | 57.5° | 58.1° |
| O3 | C14 | C15 | H19 | 62.5° | 61.9° |
| O3 | C14 | C15 | H20 | 177.5° | 178.1° |
| O3 | C14 | C16 | H21 | 65.7° | 178.2° |
| O3 | C14 | C16 | H22 | 54.3° | 61.8° |
| O3 | C14 | C16 | H23 | 174.3° | 58.2° |
| C17 | C1 | O1 | O | 117.1° | 119.4° |
| C17 | C1 | O1 | H4 | 118.6° | 119.5° |
| C17 | C1 | O | H4 | 119.0° | 121.1° |
| C1 | C17 | C13 | O3 | 113.1° | 132.6° |
| C1 | C17 | C13 | H17 | 120.4° | 123.4° |
| C17 | C1 | O1 | C2 | 28.6° | 27.6° |
| C17 | C1 | O | C | 177.8° | 175.0° |
| C1 | C17 | C13 | C2 | 2.9° | 19.0° |
| C1 | C17 | C13 | H11 | 124.3° | 103.0° |
| O1 | C1 | O | H4 | 124.1° | 121.0° |
| O1 | C1 | C17 | C13 | 14.9° | 3.9° |
| O1 | C1 | O | C | 65.4° | 67.1° |
| C1 | O1 | C2 | C13 | 30.3° | 40.0° |
| C1 | O1 | C2 | C3 | 93.4° | 158.6° |
| C1 | O1 | C2 | H5 | 147.1° | 78.8° |
| O1 | C1 | C17 | H17 | 135.3° | 119.6° |
| O | C1 | C17 | C13 | 105.1° | 123.3° |
| O | C1 | O1 | C2 | 88.5° | 147.0° |
| C1 | O | C | H1 | 180.0° | 180.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C17 | H17 | 15.2° | 0.3° |
| O3 | C13 | C17 | C2 | 116.1° | 113.7° |
| O3 | C13 | C17 | H11 | 122.6° | 124.4° |
| O3 | C13 | C2 | O1 | 92.6° | 146.5° |
| O3 | C13 | C2 | H11 | 126.9° | 127.2° |
| O3 | C13 | C2 | C3 | 147.3° | 94.9° |
| O3 | C13 | C2 | H5 | 25.0° | 27.9° |
| O3 | C13 | C17 | H17 | 126.5° | 103.9° |
| C17 | C13 | C2 | O1 | 19.3° | 35.8° |
| C17 | C13 | C2 | H11 | 121.2° | 122.1° |
| C17 | C13 | C2 | C3 | 100.8° | 154.3° |
| C13 | C17 | C1 | H4 | 134.6° | 115.5° |
| C17 | C13 | C2 | H5 | 137.0° | 82.9° |
| O1 | C2 | C13 | C3 | 120.1° | 118.6° |
| O1 | C2 | C13 | H5 | 117.6° | 118.6° |
| O1 | C2 | C3 | H5 | 120.1° | 122.6° |
| O1 | C2 | C3 | N | 175.2° | 68.4° |
| C2 | O1 | C1 | H4 | 147.2° | 91.9° |
| O1 | C2 | C3 | H6 | 54.7° | 171.6° |
| O1 | C2 | C3 | H7 | 64.3° | 51.6° |
| O1 | C2 | C13 | H11 | 140.5° | 86.3° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| C | O | C1 | H4 | 58.7° | 53.9° |
| C13 | C2 | C3 | H5 | 122.2° | 122.9° |
| C13 | C2 | C3 | N | 57.4° | 177.1° |
| C13 | C2 | C3 | H6 | 63.1° | 57.2° |
| C13 | C2 | C3 | H7 | 177.9° | 62.8° |
| C2 | C13 | C17 | H17 | 117.5° | 142.4° |
| C2 | C3 | N | H6 | 120.5° | 119.9° |
| C2 | C3 | N | H7 | 120.5° | 120.0° |
| C2 | C3 | N | C4 | 164.0° | 180.0° |
| C2 | C3 | H6 | H7 | 118.4° | 120.0° |
| C2 | C3 | N | H9 | 42.2° | 0.1° |
| C3 | C2 | C13 | H11 | 20.4° | 32.3° |
| C3 | N | C4 | H9 | 121.8° | 179.8° |
| C3 | N | C4 | N1 | 2.0° | 0.1° |
| C3 | N | C4 | N5 | 175.8° | 179.7° |
| N | C3 | C2 | H5 | 64.8° | 54.2° |
| N | C3 | H6 | H7 | 118.4° | 120.0° |
| N | C4 | N1 | N5 | 178.0° | 179.8° |
| N | C4 | N1 | C5 | 176.7° | 179.8° |
| N | C4 | N5 | C12 | 175.9° | 179.8° |
| C4 | N | C3 | H6 | 75.5° | 60.1° |
| C4 | N | C3 | H7 | 43.5° | 59.9° |
| N | C4 | N1 | H15 | 3.3° | 0.2° |
| C4 | N1 | C5 | H15 | 180.0° | 180.0° |
| N1 | C4 | N5 | C12 | 2.2° | 0.0° |
| C4 | N1 | C5 | C12 | 0.0° | 0.0° |
| C4 | N1 | C5 | C6 | 175.1° | 180.0° |
| N1 | C4 | N | H9 | 119.8° | 179.9° |
| N5 | C4 | N1 | C5 | 1.3° | 0.0° |
| C4 | N5 | C12 | C5 | 2.0° | 0.0° |
| C4 | N5 | C12 | C11 | 172.6° | 180.0° |
| N5 | C4 | N | H9 | 62.4° | 0.2° |
| N5 | C4 | N1 | H15 | 178.7° | 180.0° |
| N1 | C5 | C12 | N5 | 1.3° | 0.0° |
| N1 | C5 | C12 | C6 | 175.6° | 180.0° |
| N1 | C5 | C12 | C11 | 174.1° | 180.0° |
| N1 | C5 | C6 | C7 | 172.0° | 180.0° |
| N1 | C5 | C6 | H8 | 8.0° | 0.0° |
| N5 | C12 | C5 | C11 | 175.4° | 180.0° |
| N5 | C12 | C5 | C6 | 176.9° | 180.0° |
| N5 | C12 | C11 | C10 | 172.8° | 180.0° |
| N5 | C12 | C11 | H10 | 7.2° | 0.0° |
| C12 | C5 | C6 | C7 | 2.6° | 0.0° |
| C5 | C12 | C11 | C10 | 1.1° | 0.0° |
| C12 | C5 | C6 | H8 | 177.4° | 180.0° |
| C5 | C12 | C11 | H10 | 178.9° | 180.0° |
| C12 | C5 | N1 | H15 | 179.9° | 180.0° |
| C6 | C5 | C12 | C11 | 1.6° | 0.0° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C10 | 1.1° | 0.0° |
| C5 | C6 | C7 | N2 | 175.0° | 180.0° |
| C6 | C5 | N1 | H15 | 4.9° | 0.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C7 | 2.7° | 0.0° |
| C12 | C11 | C10 | C9 | 173.6° | 180.0° |
| C6 | C7 | C10 | C11 | 1.6° | 0.0° |
| C6 | C7 | C10 | N2 | 176.0° | 180.0° |
| C6 | C7 | C10 | C9 | 174.7° | 180.0° |
| C6 | C7 | N2 | C8 | 173.5° | 180.0° |
| C11 | C10 | C7 | C9 | 176.3° | 180.0° |
| C11 | C10 | C7 | N2 | 177.6° | 180.0° |
| C11 | C10 | C9 | O2 | 3.9° | 0.0° |
| C11 | C10 | C9 | N4 | 175.2° | 180.0° |
| C10 | C7 | N2 | C8 | 2.6° | 0.0° |
| C7 | C10 | C9 | O2 | 179.8° | 180.0° |
| C7 | C10 | C9 | N4 | 1.1° | 0.1° |
| C10 | C7 | C6 | H8 | 178.9° | 180.0° |
| C7 | C10 | C11 | H10 | 177.3° | 180.0° |
| N2 | C7 | C10 | C9 | 1.3° | 0.0° |
| C7 | N2 | C8 | N4 | 1.5° | 0.0° |
| C7 | N2 | C8 | N3 | 177.9° | 180.0° |
| N2 | C7 | C6 | H8 | 5.0° | 0.0° |
| C10 | C9 | O2 | N4 | 179.1° | 179.9° |
| C10 | C9 | N4 | C8 | 2.3° | 0.1° |
| C9 | C10 | C11 | H10 | 6.4° | 0.0° |
| C10 | C9 | N4 | H14 | 177.7° | 179.9° |
| N2 | C8 | N4 | C9 | 1.0° | 0.0° |
| N2 | C8 | N4 | N3 | 179.4° | 179.9° |
| N2 | C8 | N3 | H12 | 0.0° | 180.0° |
| N2 | C8 | N3 | H13 | 180.0° | 0.0° |
| N2 | C8 | N4 | H14 | 179.0° | 180.0° |
| O2 | C9 | N4 | C8 | 178.6° | 180.0° |
| O2 | C9 | N4 | H14 | 1.4° | 0.0° |
| C9 | N4 | C8 | H14 | 180.0° | 180.0° |
| C9 | N4 | C8 | N3 | 179.6° | 179.9° |
| N4 | C8 | N3 | H12 | 179.4° | 0.1° |
| N4 | C8 | N3 | H13 | 0.6° | 180.0° |
| C8 | N3 | H12 | H13 | 180.0° | 179.9° |
| N3 | C8 | N4 | H14 | 0.4° | 0.1° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C1 | C17 | H17 | 105.0° | 120.9° |
| H5 | C2 | C3 | H6 | 174.7° | 65.8° |
| H5 | C2 | C3 | H7 | 55.8° | 174.2° |
| H5 | C2 | C13 | H11 | 101.8° | 155.1° |
| H6 | C3 | N | H9 | 162.7° | 120.1° |
| H7 | C3 | N | H9 | 78.3° | 119.9° |
| H11 | C13 | C17 | H17 | 3.8° | 20.4° |
| H18 | C15 | H19 | H20 | 120.0° | 119.9° |
| H21 | C16 | H22 | H23 | 120.0° | 120.0° |
