QKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CD1 | CE1 | sing | 1.53Å | 1.53Å | |
| F1 | C21 | sing | 1.35Å | 1.34Å | |
| S1 | C | sing | 1.76Å | 1.71Å | Aromatic |
| S1 | C3 | sing | 1.71Å | 1.75Å | Aromatic |
| OH | CZ | sing | 1.43Å | 1.43Å | |
| C | CA | doub | 1.35Å | 1.37Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | CE2 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.36Å | Aromatic |
| C7 | CB | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | CE1 | sing | 1.51Å | 1.52Å | |
| C3 | N | doub | 1.29Å | 1.33Å | Aromatic |
| CE1 | CZ | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.40Å | 1.37Å | Aromatic |
| CA | N | sing | 1.33Å | 1.49Å | Aromatic |
| CA | CB | sing | 1.48Å | 1.43Å | |
| CZ | CE2 | sing | 1.51Å | 1.51Å | |
| CZ | C14 | sing | 1.53Å | 1.54Å | |
| CE2 | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
| CB | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.43Å | 1.40Å | |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| CD2 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| CD2 | F2 | sing | 1.35Å | 1.34Å | |
| C15 | N3 | sing | 1.34Å | 1.37Å | Aromatic |
| C15 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | N3 | sing | 1.46Å | 1.47Å | |
| C12 | N2 | trip | 1.14Å | 1.17Å | |
| C11 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| N4 | C16 | sing | 1.33Å | 1.36Å | Aromatic |
| N5 | C16 | doub | 1.31Å | 1.34Å | Aromatic |
| CD1 | H1 | sing | 1.09Å | 1.10Å | |
| CD1 | H2 | sing | 1.09Å | 1.10Å | |
| CD1 | H3 | sing | 1.09Å | 1.10Å | |
| CE1 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| OH | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD1 | CE1 | C3 | 106.5° | 109.5° |
| CD1 | CE1 | CZ | 109.5° | 109.5° |
| CE1 | CD1 | H1 | 109.5° | 109.5° |
| CE1 | CD1 | H2 | 109.4° | 109.5° |
| CE1 | CD1 | H3 | 109.5° | 109.5° |
| CD1 | CE1 | H4 | 108.4° | 109.4° |
| F1 | C21 | C22 | 115.9° | 120.0° |
| F1 | C21 | C20 | 122.4° | 120.0° |
| C | S1 | C3 | 92.0° | 90.5° |
| S1 | C | CA | 110.0° | 107.8° |
| S1 | C | H5 | 125.0° | 126.1° |
| S1 | C3 | CE1 | 120.0° | 124.7° |
| S1 | C3 | N | 114.7° | 110.5° |
| OH | CZ | CE1 | 100.6° | 109.5° |
| OH | CZ | CE2 | 110.2° | 109.5° |
| OH | CZ | C14 | 108.1° | 109.5° |
| CZ | OH | H17 | 109.5° | 114.0° |
| C | CA | N | 115.1° | 114.1° |
| C | CA | CB | 129.6° | 123.0° |
| CA | C | H5 | 125.0° | 126.1° |
| C21 | C22 | CE2 | 122.7° | 120.0° |
| C22 | C21 | C20 | 121.7° | 120.0° |
| C21 | C22 | H16 | 118.7° | 120.0° |
| C22 | CE2 | CZ | 120.0° | 120.0° |
| C22 | CE2 | CD2 | 114.9° | 120.0° |
| CE2 | C22 | H16 | 118.7° | 120.0° |
| C21 | C20 | C19 | 117.3° | 120.0° |
| C21 | C20 | H15 | 121.3° | 120.0° |
| C8 | C7 | CB | 119.5° | 120.0° |
| C7 | C8 | C9 | 116.8° | 120.0° |
| C8 | C7 | H6 | 120.3° | 120.0° |
| C7 | C8 | H7 | 121.6° | 120.0° |
| C7 | CB | CA | 114.8° | 120.0° |
| C7 | CB | C11 | 123.0° | 120.1° |
| CB | C7 | H6 | 120.2° | 120.0° |
| CE1 | C3 | N | 125.3° | 124.7° |
| C3 | CE1 | CZ | 115.4° | 109.5° |
| C3 | CE1 | H4 | 108.5° | 109.5° |
| C3 | N | CA | 108.2° | 117.1° |
| CE1 | CZ | CE2 | 115.9° | 109.5° |
| CE1 | CZ | C14 | 112.8° | 109.5° |
| CZ | CE1 | H4 | 108.4° | 109.5° |
| C8 | C9 | C12 | 115.1° | 120.0° |
| C8 | C9 | C10 | 124.9° | 119.9° |
| C9 | C8 | H7 | 121.6° | 120.0° |
| N | CA | CB | 115.2° | 123.0° |
| CA | CB | C11 | 122.2° | 120.0° |
| CE2 | CZ | C14 | 108.7° | 109.4° |
| CZ | CE2 | CD2 | 125.1° | 120.1° |
| CZ | C14 | N3 | 120.4° | 109.5° |
| CZ | C14 | H10 | 106.7° | 109.5° |
| CZ | C14 | H11 | 106.7° | 109.5° |
| CE2 | CD2 | C19 | 123.2° | 120.0° |
| CE2 | CD2 | F2 | 119.2° | 120.0° |
| CB | C11 | C10 | 118.2° | 120.0° |
| CB | C11 | H9 | 120.9° | 120.0° |
| C20 | C19 | CD2 | 120.2° | 120.0° |
| C20 | C19 | H14 | 119.9° | 120.0° |
| C19 | C20 | H15 | 121.4° | 120.0° |
| C12 | C9 | C10 | 119.9° | 120.0° |
| C9 | C12 | N2 | 172.8° | 179.9° |
| C9 | C10 | C11 | 117.6° | 120.0° |
| C9 | C10 | H8 | 121.2° | 120.0° |
| C19 | CD2 | F2 | 117.6° | 120.0° |
| CD2 | C19 | H14 | 119.9° | 120.0° |
| N3 | C15 | N4 | 112.2° | 108.1° |
| C15 | N3 | C14 | 129.3° | 126.9° |
| C15 | N3 | N5 | 108.7° | 106.4° |
| N3 | C15 | H12 | 123.9° | 125.9° |
| C15 | N4 | C16 | 100.6° | 109.8° |
| N4 | C15 | H12 | 123.9° | 125.9° |
| C14 | N3 | N5 | 121.8° | 126.8° |
| N3 | C14 | H10 | 106.7° | 109.5° |
| N3 | C14 | H11 | 106.7° | 109.5° |
| C11 | C10 | H8 | 121.2° | 120.0° |
| C10 | C11 | H9 | 120.9° | 120.0° |
| N3 | N5 | C16 | 101.8° | 106.8° |
| N4 | C16 | N5 | 116.6° | 109.0° |
| N4 | C16 | H13 | 121.7° | 125.5° |
| N5 | C16 | H13 | 121.7° | 125.5° |
| H1 | CD1 | H2 | 109.5° | 109.4° |
| H1 | CD1 | H3 | 109.4° | 109.4° |
| H2 | CD1 | H3 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CD1 | CE1 | C3 | S1 | 69.7° | 59.8° |
| CD1 | CE1 | CZ | OH | 53.6° | 60.0° |
| CD1 | CE1 | C3 | CZ | 121.7° | 120.0° |
| CD1 | CE1 | C3 | H4 | 116.5° | 119.9° |
| CD1 | CE1 | C3 | N | 109.7° | 120.0° |
| CD1 | CE1 | CZ | H4 | 118.1° | 120.0° |
| CD1 | CE1 | CZ | CE2 | 65.2° | 60.0° |
| CD1 | CE1 | CZ | C14 | 168.6° | 180.0° |
| CE1 | CD1 | H1 | H2 | 120.0° | 120.0° |
| CE1 | CD1 | H1 | H3 | 120.0° | 120.1° |
| CE1 | CD1 | H2 | H3 | 120.0° | 120.1° |
| F1 | C21 | C22 | C20 | 179.6° | 179.7° |
| F1 | C21 | C22 | CE2 | 180.0° | 179.8° |
| F1 | C21 | C20 | C19 | 180.0° | 180.0° |
| F1 | C21 | C20 | H15 | 0.0° | 0.2° |
| F1 | C21 | C22 | H16 | 0.0° | 0.2° |
| S1 | C | CA | H5 | 180.0° | 179.8° |
| C | S1 | C3 | CE1 | 179.2° | 179.9° |
| C | S1 | C3 | N | 0.2° | 0.3° |
| S1 | C | CA | N | 1.4° | 0.2° |
| S1 | C | CA | CB | 178.2° | 179.8° |
| C3 | S1 | C | CA | 0.9° | 0.3° |
| S1 | C3 | CE1 | N | 179.4° | 179.7° |
| S1 | C3 | CE1 | CZ | 52.0° | 60.3° |
| S1 | C3 | N | CA | 0.5° | 0.2° |
| S1 | C3 | CE1 | H4 | 173.8° | 179.7° |
| C3 | S1 | C | H5 | 179.1° | 179.9° |
| OH | CZ | CE2 | C22 | 13.9° | 0.2° |
| OH | CZ | CE1 | C3 | 66.5° | 60.0° |
| OH | CZ | CE1 | CE2 | 118.8° | 120.1° |
| OH | CZ | CE1 | C14 | 115.0° | 120.0° |
| OH | CZ | CE2 | C14 | 118.3° | 120.0° |
| OH | CZ | CE2 | CD2 | 163.0° | 180.0° |
| OH | CZ | C14 | N3 | 68.4° | 65.0° |
| OH | CZ | CE1 | H4 | 171.7° | 180.0° |
| OH | CZ | C14 | H10 | 170.1° | 175.0° |
| OH | CZ | C14 | H11 | 53.1° | 55.1° |
| C | CA | CB | C7 | 58.2° | 174.8° |
| C | CA | N | C3 | 1.2° | 0.0° |
| C | CA | N | CB | 177.3° | 179.9° |
| C | CA | CB | C11 | 122.8° | 4.9° |
| C21 | C22 | CE2 | H16 | 180.0° | 179.6° |
| C21 | C22 | CE2 | CZ | 177.3° | 179.8° |
| C21 | C22 | CE2 | CD2 | 0.0° | 0.4° |
| C22 | C21 | C20 | C19 | 0.4° | 0.3° |
| C22 | C21 | C20 | H15 | 179.6° | 179.8° |
| CE2 | C22 | C21 | C20 | 0.4° | 0.5° |
| C22 | CE2 | CZ | CE1 | 99.5° | 120.3° |
| C22 | CE2 | CZ | CD2 | 176.9° | 179.8° |
| C22 | CE2 | CZ | C14 | 132.2° | 119.8° |
| C22 | CE2 | CD2 | C19 | 0.5° | 0.2° |
| C22 | CE2 | CD2 | F2 | 179.8° | 179.8° |
| C21 | C20 | C19 | H15 | 180.0° | 179.8° |
| C21 | C20 | C19 | CD2 | 0.1° | 0.1° |
| C21 | C20 | C19 | H14 | 179.9° | 180.0° |
| C20 | C21 | C22 | H16 | 179.6° | 179.9° |
| C8 | C7 | CB | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | CB | CA | 178.6° | 179.9° |
| C8 | C7 | CB | C11 | 0.3° | 0.3° |
| C7 | C8 | C9 | C12 | 179.4° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| CB | C7 | C8 | C9 | 1.1° | 0.0° |
| C7 | CB | CA | N | 118.6° | 5.3° |
| C7 | CB | CA | C11 | 179.0° | 179.6° |
| C7 | CB | C11 | C10 | 0.8° | 0.6° |
| CB | C7 | C8 | H7 | 178.9° | 180.0° |
| C7 | CB | C11 | H9 | 179.2° | 179.8° |
| C3 | CE1 | CZ | H4 | 121.8° | 120.0° |
| CE1 | C3 | N | CA | 179.9° | 180.0° |
| C3 | CE1 | CZ | CE2 | 174.7° | 180.0° |
| C3 | CE1 | CZ | C14 | 48.5° | 60.0° |
| C3 | CE1 | CD1 | H1 | 180.0° | 180.0° |
| C3 | CE1 | CD1 | H2 | 60.0° | 60.1° |
| C3 | CE1 | CD1 | H3 | 60.0° | 60.0° |
| N | C3 | CE1 | CZ | 128.6° | 120.0° |
| C3 | N | CA | CB | 178.5° | 179.9° |
| N | C3 | CE1 | H4 | 6.9° | 0.1° |
| CE1 | CZ | CE2 | C14 | 128.3° | 120.0° |
| CE1 | CZ | CE2 | CD2 | 83.6° | 59.9° |
| CE1 | CZ | C14 | N3 | 178.8° | 175.0° |
| CZ | CE1 | CD1 | H1 | 54.6° | 60.0° |
| CZ | CE1 | CD1 | H2 | 65.4° | 60.0° |
| CZ | CE1 | CD1 | H3 | 174.6° | 180.0° |
| CE1 | CZ | C14 | H10 | 59.7° | 55.0° |
| CE1 | CZ | C14 | H11 | 57.3° | 64.9° |
| CE1 | CZ | OH | H17 | 180.0° | 60.1° |
| C8 | C9 | C12 | C10 | 178.6° | 179.9° |
| C8 | C9 | C12 | N2 | 4.6° | 83.6° |
| C8 | C9 | C10 | C11 | 0.2° | 0.3° |
| C9 | C8 | C7 | H6 | 178.9° | 180.0° |
| C8 | C9 | C10 | H8 | 179.8° | 180.0° |
| N | CA | CB | C11 | 60.4° | 175.0° |
| N | CA | C | H5 | 178.6° | 180.0° |
| CA | CB | C11 | C10 | 179.7° | 179.8° |
| CB | CA | C | H5 | 1.8° | 0.1° |
| CA | CB | C7 | H6 | 1.4° | 0.1° |
| CA | CB | C11 | H9 | 0.3° | 0.1° |
| CZ | CE2 | CD2 | C19 | 177.6° | 180.0° |
| CZ | CE2 | CD2 | F2 | 3.1° | 0.0° |
| CE2 | CZ | C14 | N3 | 51.2° | 55.0° |
| CE2 | CZ | CE1 | H4 | 52.9° | 59.9° |
| CE2 | CZ | C14 | H10 | 70.3° | 65.0° |
| CE2 | CZ | C14 | H11 | 172.8° | 175.1° |
| CZ | CE2 | C22 | H16 | 2.7° | 0.2° |
| CE2 | CZ | OH | H17 | 57.1° | 60.0° |
| C14 | CZ | CE2 | CD2 | 44.7° | 60.0° |
| CZ | C14 | N3 | C15 | 34.3° | 125.3° |
| CZ | C14 | N3 | H10 | 121.5° | 120.0° |
| CZ | C14 | N3 | H11 | 121.6° | 120.0° |
| CZ | C14 | N3 | N5 | 150.0° | 55.0° |
| C14 | CZ | CE1 | H4 | 73.3° | 60.0° |
| CZ | C14 | H10 | H11 | 115.1° | 120.0° |
| C14 | CZ | OH | H17 | 61.5° | 179.9° |
| CE2 | CD2 | C19 | C20 | 0.6° | 0.1° |
| CE2 | CD2 | C19 | F2 | 179.3° | 180.0° |
| CE2 | CD2 | C19 | H14 | 179.4° | 180.0° |
| CD2 | CE2 | C22 | H16 | 180.0° | 179.9° |
| CB | C11 | C10 | C9 | 1.0° | 0.6° |
| CB | C11 | C10 | H9 | 180.0° | 179.6° |
| C11 | CB | C7 | H6 | 179.6° | 179.7° |
| CB | C11 | C10 | H8 | 179.0° | 179.7° |
| C20 | C19 | CD2 | H14 | 180.0° | 179.9° |
| C20 | C19 | CD2 | F2 | 179.9° | 179.9° |
| C12 | C9 | C10 | C11 | 178.3° | 179.7° |
| C12 | C9 | C8 | H7 | 0.6° | 0.1° |
| C12 | C9 | C10 | H8 | 1.7° | 0.0° |
| C10 | C9 | C12 | N2 | 176.8° | 96.4° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C10 | C9 | C8 | H7 | 179.1° | 180.0° |
| C9 | C10 | C11 | H9 | 179.0° | 179.8° |
| CD2 | C19 | C20 | H15 | 179.9° | 180.0° |
| F2 | CD2 | C19 | H14 | 0.1° | 0.0° |
| N3 | C15 | N4 | H12 | 180.0° | 179.9° |
| C15 | N3 | C14 | N5 | 175.7° | 179.6° |
| N3 | C15 | N4 | C16 | 0.6° | 0.0° |
| C15 | N3 | N5 | C16 | 1.6° | 0.4° |
| C15 | N3 | C14 | H10 | 155.8° | 5.3° |
| C15 | N3 | C14 | H11 | 87.3° | 114.6° |
| N4 | C15 | N3 | C14 | 177.6° | 179.9° |
| N4 | C15 | N3 | N5 | 1.5° | 0.2° |
| C15 | N4 | C16 | N5 | 0.4° | 0.3° |
| C15 | N4 | C16 | H13 | 179.6° | 179.9° |
| C14 | N3 | N5 | C16 | 178.0° | 179.9° |
| N3 | C14 | H10 | H11 | 115.1° | 120.0° |
| C14 | N3 | C15 | H12 | 2.4° | 0.1° |
| N3 | N5 | C16 | N4 | 1.3° | 0.4° |
| N5 | N3 | C14 | H10 | 28.5° | 175.0° |
| N5 | N3 | C14 | H11 | 88.4° | 65.0° |
| N5 | N3 | C15 | H12 | 178.5° | 179.8° |
| N3 | N5 | C16 | H13 | 178.7° | 179.9° |
| N4 | C16 | N5 | H13 | 180.0° | 179.7° |
| C16 | N4 | C15 | H12 | 179.4° | 179.9° |
| H1 | CD1 | H2 | H3 | 120.0° | 119.9° |
| H1 | CD1 | CE1 | H4 | 63.4° | 60.1° |
| H2 | CD1 | CE1 | H4 | 176.5° | 180.0° |
| H3 | CD1 | CE1 | H4 | 56.6° | 60.0° |
| H6 | C7 | C8 | H7 | 1.1° | 0.0° |
| H8 | C10 | C11 | H9 | 1.0° | 0.1° |
| H14 | C19 | C20 | H15 | 0.1° | 0.1° |
