4QI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL29 | C28 | sing | 1.74Å | 1.73Å | |
| C27 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | N26 | doub | 1.31Å | 1.34Å | Aromatic |
| C28 | C24 | doub | 1.35Å | 1.38Å | Aromatic |
| O23 | C19 | doub | 1.22Å | 1.17Å | |
| N26 | N25 | sing | 1.40Å | 1.36Å | Aromatic |
| C24 | N25 | sing | 1.35Å | 1.33Å | Aromatic |
| C24 | C13 | sing | 1.51Å | 1.49Å | |
| C19 | C20 | sing | 1.50Å | 1.52Å | |
| C19 | C14 | sing | 1.40Å | 1.48Å | |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C13 | N12 | sing | 1.46Å | 1.41Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | doub | 1.35Å | 1.31Å | |
| N12 | C11 | doub | 1.29Å | 1.25Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| O7 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| O7 | C8 | sing | 1.34Å | 1.32Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C22 | sing | 1.51Å | 1.53Å | |
| C15 | N16 | sing | 1.37Å | 1.43Å | |
| C11 | N16 | sing | 1.38Å | 1.44Å | |
| C11 | N10 | sing | 1.38Å | 1.38Å | |
| C8 | N10 | sing | 1.38Å | 1.36Å | |
| C8 | N9 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| N25 | H30 | sing | 0.97Å | 1.00Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N10 | H40 | sing | 0.97Å | 1.00Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| N16 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL29 | C28 | C27 | 126.9° | 126.0° |
| CL29 | C28 | C24 | 125.8° | 126.1° |
| C28 | C27 | N26 | 106.9° | 108.2° |
| C27 | C28 | C24 | 107.2° | 107.9° |
| C28 | C27 | H27 | 126.5° | 125.9° |
| C27 | N26 | N25 | 109.3° | 108.2° |
| N26 | C27 | H27 | 126.5° | 125.9° |
| C28 | C24 | N25 | 107.9° | 107.8° |
| C28 | C24 | C13 | 128.7° | 126.2° |
| O23 | C19 | C20 | 121.5° | 119.5° |
| O23 | C19 | C14 | 118.2° | 119.4° |
| N26 | N25 | C24 | 108.6° | 107.9° |
| N26 | N25 | H30 | 125.7° | 126.0° |
| N25 | C24 | C13 | 123.3° | 126.1° |
| C24 | N25 | H30 | 125.7° | 126.1° |
| C24 | C13 | C14 | 119.2° | 109.0° |
| C24 | C13 | N12 | 103.7° | 109.1° |
| C24 | C13 | H15 | 102.3° | 109.0° |
| C20 | C19 | C14 | 120.3° | 121.1° |
| C19 | C20 | C21 | 111.3° | 109.1° |
| C19 | C20 | H201 | 109.0° | 109.5° |
| C19 | C20 | H202 | 109.0° | 109.5° |
| C19 | C14 | C13 | 124.7° | 118.7° |
| C19 | C14 | C15 | 117.5° | 121.0° |
| C14 | C13 | N12 | 123.2° | 111.4° |
| C13 | C14 | C15 | 117.7° | 120.3° |
| C14 | C13 | H15 | 102.3° | 109.1° |
| C13 | N12 | C11 | 114.2° | 122.7° |
| N12 | C13 | H15 | 103.0° | 109.1° |
| C20 | C21 | C22 | 108.9° | 108.5° |
| C21 | C20 | H201 | 109.0° | 109.6° |
| C21 | C20 | H202 | 109.0° | 109.5° |
| C20 | C21 | H211 | 109.6° | 109.6° |
| C20 | C21 | H212 | 109.6° | 109.6° |
| C14 | C15 | C22 | 126.1° | 121.3° |
| C14 | C15 | N16 | 116.2° | 119.6° |
| N12 | C11 | N16 | 123.5° | 121.1° |
| N12 | C11 | N10 | 127.3° | 119.4° |
| C4 | C3 | C2 | 120.0° | 119.9° |
| C3 | C4 | C5 | 120.0° | 120.4° |
| C4 | C3 | H3 | 120.0° | 120.1° |
| C3 | C4 | H4 | 120.0° | 119.8° |
| C3 | C2 | O7 | 132.4° | 133.9° |
| C3 | C2 | C1 | 120.0° | 119.8° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.4° |
| C5 | C4 | H4 | 120.0° | 119.8° |
| C4 | C5 | H5 | 120.4° | 119.8° |
| C2 | O7 | C8 | 105.8° | 108.2° |
| O7 | C2 | C1 | 107.5° | 106.4° |
| O7 | C8 | N10 | 126.0° | 125.0° |
| O7 | C8 | N9 | 113.1° | 110.1° |
| C21 | C22 | C15 | 109.8° | 109.6° |
| C22 | C21 | H211 | 109.6° | 109.6° |
| C22 | C21 | H212 | 109.6° | 109.7° |
| C21 | C22 | H222 | 109.4° | 109.4° |
| C21 | C22 | H221 | 109.4° | 109.4° |
| C2 | C1 | C6 | 121.0° | 119.7° |
| C2 | C1 | N9 | 107.7° | 106.6° |
| C22 | C15 | N16 | 117.6° | 119.1° |
| C15 | C22 | H222 | 109.4° | 109.5° |
| C15 | C22 | H221 | 109.4° | 109.5° |
| C15 | N16 | C11 | 122.1° | 119.9° |
| C15 | N16 | H18 | 118.9° | 120.1° |
| N16 | C11 | N10 | 109.2° | 119.5° |
| C11 | N16 | H18 | 119.0° | 120.0° |
| C11 | N10 | C8 | 122.2° | 120.0° |
| C11 | N10 | H40 | 118.9° | 120.0° |
| N10 | C8 | N9 | 120.9° | 125.0° |
| C8 | N10 | H40 | 118.9° | 120.0° |
| C8 | N9 | C1 | 105.9° | 108.7° |
| C5 | C6 | C1 | 119.7° | 119.7° |
| C6 | C5 | H5 | 120.4° | 119.8° |
| C5 | C6 | H6 | 120.1° | 120.1° |
| C6 | C1 | N9 | 131.3° | 133.7° |
| C1 | C6 | H6 | 120.1° | 120.2° |
| H201 | C20 | H202 | 109.5° | 109.6° |
| H211 | C21 | H212 | 109.4° | 109.7° |
| H222 | C22 | H221 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL29 | C28 | C27 | C24 | 178.4° | 180.0° |
| CL29 | C28 | C27 | N26 | 179.3° | 180.0° |
| CL29 | C28 | C24 | N25 | 179.9° | 179.9° |
| CL29 | C28 | C24 | C13 | 3.1° | 0.1° |
| CL29 | C28 | C27 | H27 | 0.7° | 0.1° |
| C28 | C27 | N26 | H27 | 180.0° | 179.9° |
| C28 | C27 | N26 | N25 | 0.2° | 0.1° |
| C27 | C28 | C24 | N25 | 1.6° | 0.2° |
| C27 | C28 | C24 | C13 | 178.5° | 179.9° |
| N26 | C27 | C28 | C24 | 0.9° | 0.0° |
| C27 | N26 | N25 | C24 | 1.2° | 0.2° |
| C27 | N26 | N25 | H30 | 178.8° | 180.0° |
| C28 | C24 | N25 | N26 | 1.8° | 0.2° |
| C28 | C24 | N25 | C13 | 177.0° | 180.0° |
| C28 | C24 | C13 | C14 | 146.0° | 73.7° |
| C28 | C24 | C13 | N12 | 72.6° | 48.1° |
| C28 | C24 | C13 | H15 | 34.2° | 167.2° |
| C28 | C24 | N25 | H30 | 178.3° | 179.9° |
| C24 | C28 | C27 | H27 | 179.1° | 179.9° |
| O23 | C19 | C20 | C14 | 178.5° | 179.9° |
| O23 | C19 | C14 | C13 | 2.9° | 0.2° |
| O23 | C19 | C20 | C21 | 152.4° | 151.3° |
| O23 | C19 | C14 | C15 | 178.5° | 179.8° |
| O23 | C19 | C20 | H201 | 87.4° | 88.8° |
| O23 | C19 | C20 | H202 | 32.1° | 31.4° |
| N26 | N25 | C24 | H30 | 180.0° | 179.8° |
| N26 | N25 | C24 | C13 | 178.8° | 179.8° |
| N25 | N26 | C27 | H27 | 179.8° | 179.8° |
| N25 | C24 | C13 | C14 | 37.6° | 106.2° |
| N25 | C24 | C13 | N12 | 103.8° | 131.9° |
| N25 | C24 | C13 | H15 | 149.4° | 12.8° |
| C24 | C13 | C14 | C19 | 60.7° | 42.0° |
| C24 | C13 | C14 | N12 | 133.6° | 120.5° |
| C24 | C13 | C14 | H15 | 111.8° | 119.0° |
| C24 | C13 | N12 | H15 | 106.3° | 119.1° |
| C24 | C13 | C14 | C15 | 114.8° | 138.0° |
| C24 | C13 | N12 | C11 | 120.5° | 137.9° |
| C13 | C24 | N25 | H30 | 1.2° | 0.0° |
| C20 | C19 | C14 | C13 | 178.6° | 179.7° |
| C19 | C20 | C21 | H201 | 120.3° | 119.9° |
| C19 | C20 | C21 | H202 | 120.3° | 119.8° |
| C20 | C19 | C14 | C15 | 3.0° | 0.3° |
| C19 | C20 | C21 | C22 | 54.4° | 56.7° |
| C19 | C20 | H201 | H202 | 119.2° | 120.2° |
| C19 | C20 | C21 | H211 | 174.3° | 176.3° |
| C19 | C20 | C21 | H212 | 65.5° | 63.1° |
| C19 | C14 | C13 | C15 | 175.6° | 180.0° |
| C19 | C14 | C13 | N12 | 165.7° | 162.5° |
| C14 | C19 | C20 | C21 | 29.2° | 28.6° |
| C19 | C14 | C15 | C22 | 3.6° | 0.6° |
| C19 | C14 | C15 | N16 | 179.7° | 179.1° |
| C19 | C14 | C13 | H15 | 51.1° | 77.0° |
| C14 | C19 | C20 | H201 | 91.1° | 91.3° |
| C14 | C19 | C20 | H202 | 149.5° | 148.4° |
| C14 | C13 | N12 | H15 | 114.3° | 120.5° |
| C14 | C13 | N12 | C11 | 18.9° | 17.5° |
| C13 | C14 | C15 | C22 | 179.5° | 179.4° |
| C13 | C14 | C15 | N16 | 4.4° | 0.9° |
| N12 | C13 | C14 | C15 | 18.8° | 17.5° |
| C13 | N12 | C11 | N16 | 5.7° | 0.5° |
| C13 | N12 | C11 | N10 | 175.3° | 179.7° |
| C20 | C21 | C22 | H211 | 119.9° | 119.7° |
| C20 | C21 | C22 | H212 | 119.9° | 119.8° |
| C20 | C21 | C22 | C15 | 53.9° | 57.9° |
| C21 | C20 | H201 | H202 | 119.1° | 120.2° |
| C20 | C21 | H211 | H212 | 120.3° | 120.5° |
| C20 | C21 | C22 | H222 | 66.2° | 177.9° |
| C20 | C21 | C22 | H221 | 173.9° | 62.1° |
| C14 | C15 | C22 | C21 | 30.5° | 30.4° |
| C14 | C15 | C22 | N16 | 176.1° | 179.7° |
| C14 | C15 | N16 | C11 | 8.0° | 17.9° |
| C15 | C14 | C13 | H15 | 133.4° | 103.0° |
| C14 | C15 | C22 | H222 | 89.5° | 150.4° |
| C14 | C15 | C22 | H221 | 150.6° | 89.6° |
| C14 | C15 | N16 | H18 | 172.0° | 161.9° |
| N12 | C11 | N16 | C15 | 7.8° | 18.7° |
| N12 | C11 | N16 | N10 | 179.2° | 179.8° |
| N12 | C11 | N10 | C8 | 4.4° | 0.1° |
| C11 | N12 | C13 | H15 | 133.2° | 103.0° |
| N12 | C11 | N10 | H40 | 175.6° | 180.0° |
| N12 | C11 | N16 | H18 | 172.2° | 161.2° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | O7 | 179.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 2.2° | 0.1° |
| C3 | C4 | C5 | H5 | 177.8° | 180.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C3 | C2 | O7 | C1 | 179.6° | 180.0° |
| C3 | C2 | O7 | C8 | 179.1° | 180.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.0° |
| C3 | C2 | C1 | N9 | 180.0° | 179.8° |
| C2 | C3 | C4 | H4 | 178.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.4° | 0.1° |
| C5 | C4 | C3 | H3 | 178.4° | 180.0° |
| C4 | C5 | C6 | H6 | 178.6° | 179.7° |
| C2 | O7 | C8 | N10 | 177.3° | 180.0° |
| C2 | O7 | C8 | N9 | 1.4° | 0.3° |
| O7 | C2 | C1 | C6 | 179.7° | 180.0° |
| O7 | C2 | C1 | N9 | 0.4° | 0.2° |
| O7 | C2 | C3 | H3 | 0.6° | 0.0° |
| C8 | O7 | C2 | C1 | 0.6° | 0.0° |
| O7 | C8 | N10 | C11 | 9.5° | 180.0° |
| O7 | C8 | N10 | N9 | 175.6° | 179.7° |
| O7 | C8 | N9 | C1 | 1.6° | 0.4° |
| O7 | C8 | N10 | H40 | 170.4° | 0.1° |
| C21 | C22 | C15 | H222 | 120.1° | 120.0° |
| C21 | C22 | C15 | H221 | 120.1° | 120.0° |
| C21 | C22 | C15 | N16 | 153.4° | 149.3° |
| C22 | C21 | C20 | H201 | 65.9° | 63.2° |
| C22 | C21 | C20 | H202 | 174.7° | 176.5° |
| C22 | C21 | H211 | H212 | 120.3° | 120.5° |
| C21 | C22 | H222 | H221 | 119.9° | 119.9° |
| C2 | C1 | N9 | C8 | 1.2° | 0.4° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | N9 | 179.2° | 179.7° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.6° |
| C22 | C15 | N16 | C11 | 168.5° | 161.8° |
| C15 | C22 | C21 | H211 | 173.8° | 177.6° |
| C15 | C22 | C21 | H212 | 66.1° | 61.9° |
| C15 | C22 | H222 | H221 | 119.8° | 120.0° |
| C22 | C15 | N16 | H18 | 11.5° | 18.3° |
| C15 | N16 | C11 | H18 | 180.0° | 179.9° |
| C15 | N16 | C11 | N10 | 171.4° | 161.2° |
| N16 | C15 | C22 | H222 | 86.6° | 29.3° |
| N16 | C15 | C22 | H221 | 33.3° | 90.7° |
| N16 | C11 | N10 | C8 | 176.5° | 179.9° |
| N16 | C11 | N10 | H40 | 3.5° | 0.2° |
| C11 | N10 | C8 | H40 | 180.0° | 179.9° |
| C11 | N10 | C8 | N9 | 174.8° | 0.4° |
| N10 | C11 | N16 | H18 | 8.6° | 19.0° |
| N10 | C8 | N9 | C1 | 177.8° | 179.9° |
| C8 | N9 | C1 | C6 | 179.6° | 179.9° |
| N9 | C8 | N10 | H40 | 5.2° | 179.8° |
| C5 | C6 | C1 | H6 | 180.0° | 179.6° |
| C5 | C6 | C1 | N9 | 179.1° | 179.6° |
| C6 | C5 | C4 | H4 | 177.8° | 179.9° |
| C1 | C6 | C5 | H5 | 178.6° | 180.0° |
| N9 | C1 | C6 | H6 | 0.8° | 0.1° |
| H3 | C3 | C4 | H4 | 1.6° | 0.0° |
| H4 | C4 | C5 | H5 | 2.1° | 0.0° |
| H5 | C5 | C6 | H6 | 1.4° | 0.4° |
| H201 | C20 | C21 | H211 | 54.0° | 56.5° |
| H201 | C20 | C21 | H212 | 174.2° | 177.0° |
| H202 | C20 | C21 | H211 | 65.4° | 63.8° |
| H202 | C20 | C21 | H212 | 54.8° | 56.7° |
| H211 | C21 | C22 | H222 | 53.7° | 62.4° |
| H211 | C21 | C22 | H221 | 66.2° | 57.6° |
| H212 | C21 | C22 | H222 | 173.9° | 58.1° |
| H212 | C21 | C22 | H221 | 54.0° | 178.1° |
