6IL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C1 | sing | 1.76Å | 1.71Å | Aromatic |
| S1 | CE2 | sing | 1.71Å | 1.72Å | Aromatic |
| C1 | CD1 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| CD1 | NE1 | sing | 1.35Å | 1.37Å | Aromatic |
| CD1 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| NE1 | CE2 | doub | 1.28Å | 1.36Å | Aromatic |
| C4 | CB | doub | 1.38Å | 1.39Å | Aromatic |
| CB | F1 | sing | 1.35Å | 1.36Å | |
| CB | CA | sing | 1.40Å | 1.40Å | Aromatic |
| CA | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| CA | N | sing | 1.40Å | 1.47Å | |
| N | C8 | sing | 1.38Å | 1.47Å | |
| C8 | C9 | doub | 1.42Å | 1.36Å | Aromatic |
| C8 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C9 | C12 | sing | 1.40Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | N3 | doub | 1.34Å | 1.32Å | Aromatic |
| C10 | S2 | sing | 1.76Å | 1.80Å | Aromatic |
| N3 | C11 | sing | 1.31Å | 1.36Å | Aromatic |
| C11 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | CH2 | doub | 1.34Å | 1.31Å | Aromatic |
| CH2 | S2 | sing | 1.76Å | 1.73Å | Aromatic |
| CH2 | CZ3 | sing | 1.47Å | 1.53Å | |
| CZ3 | C19 | sing | 1.50Å | 1.49Å | |
| CZ3 | CE3 | doub | 1.32Å | 1.45Å | |
| CE3 | C16 | sing | 1.50Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | C18 | sing | 1.53Å | 1.57Å | |
| C17 | N5 | sing | 1.47Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.58Å | |
| N5 | C20 | sing | 1.35Å | 1.46Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C20 | O | doub | 1.21Å | 1.19Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| CE2 | H1 | sing | 1.08Å | 1.08Å | |
| CE3 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | CE2 | 90.4° | 90.8° |
| S1 | C1 | CD1 | 110.7° | 108.0° |
| S1 | C1 | C4 | 128.7° | 131.6° |
| S1 | CE2 | NE1 | 113.3° | 111.5° |
| S1 | CE2 | H1 | 123.3° | 124.2° |
| CD1 | C1 | C4 | 120.6° | 120.4° |
| C1 | CD1 | NE1 | 114.7° | 111.8° |
| C1 | CD1 | C7 | 120.4° | 118.7° |
| C1 | C4 | CB | 119.8° | 120.2° |
| C1 | C4 | H2 | 120.1° | 119.9° |
| NE1 | CD1 | C7 | 124.9° | 129.5° |
| CD1 | NE1 | CE2 | 110.9° | 117.8° |
| CD1 | C7 | CA | 119.8° | 120.3° |
| CD1 | C7 | H3 | 120.1° | 119.9° |
| NE1 | CE2 | H1 | 123.4° | 124.3° |
| C4 | CB | F1 | 119.9° | 120.0° |
| C4 | CB | CA | 120.7° | 119.9° |
| CB | C4 | H2 | 120.1° | 119.9° |
| F1 | CB | CA | 119.4° | 120.1° |
| CB | CA | C7 | 118.6° | 120.5° |
| CB | CA | N | 118.7° | 119.7° |
| C7 | CA | N | 122.7° | 119.8° |
| CA | C7 | H3 | 120.1° | 119.9° |
| CA | N | C8 | 119.4° | 120.0° |
| CA | N | H4 | 120.3° | 120.0° |
| N | C8 | C9 | 121.6° | 120.5° |
| N | C8 | N4 | 118.5° | 120.5° |
| C8 | N | H4 | 120.2° | 120.0° |
| C9 | C8 | N4 | 119.9° | 119.0° |
| C8 | C9 | C12 | 132.6° | 130.0° |
| C8 | C9 | C10 | 117.1° | 117.3° |
| C8 | N4 | C11 | 121.7° | 121.3° |
| C12 | C9 | C10 | 110.3° | 112.7° |
| C9 | C12 | CH2 | 121.9° | 115.5° |
| C9 | C12 | H6 | 119.1° | 122.3° |
| C9 | C10 | N3 | 123.4° | 119.2° |
| C9 | C10 | S2 | 108.9° | 109.5° |
| N3 | C10 | S2 | 127.8° | 131.3° |
| C10 | N3 | C11 | 116.9° | 121.1° |
| C10 | S2 | CH2 | 90.9° | 91.6° |
| N3 | C11 | N4 | 121.0° | 122.2° |
| N3 | C11 | H5 | 119.5° | 118.9° |
| N4 | C11 | H5 | 119.5° | 118.9° |
| C12 | CH2 | S2 | 108.0° | 110.7° |
| C12 | CH2 | CZ3 | 128.8° | 124.6° |
| CH2 | C12 | H6 | 119.1° | 122.2° |
| S2 | CH2 | CZ3 | 123.1° | 124.7° |
| CH2 | CZ3 | C19 | 118.0° | 118.1° |
| CH2 | CZ3 | CE3 | 120.9° | 118.1° |
| C19 | CZ3 | CE3 | 120.9° | 123.8° |
| CZ3 | C19 | C18 | 109.1° | 110.1° |
| CZ3 | C19 | H13 | 109.6° | 109.4° |
| CZ3 | C19 | H14 | 109.6° | 109.4° |
| CZ3 | CE3 | C16 | 122.5° | 123.8° |
| CZ3 | CE3 | H7 | 118.8° | 118.1° |
| CE3 | C16 | C17 | 113.1° | 110.1° |
| C16 | CE3 | H7 | 118.8° | 118.1° |
| CE3 | C16 | H9 | 108.5° | 109.4° |
| CE3 | C16 | H8 | 108.6° | 109.4° |
| C16 | C17 | C18 | 112.2° | 108.5° |
| C16 | C17 | N5 | 104.8° | 109.6° |
| C16 | C17 | H10 | 108.9° | 109.8° |
| C17 | C16 | H9 | 108.5° | 109.3° |
| C17 | C16 | H8 | 108.5° | 109.3° |
| C18 | C17 | N5 | 111.9° | 109.6° |
| C17 | C18 | C19 | 105.5° | 108.5° |
| C18 | C17 | H10 | 108.6° | 109.6° |
| C17 | C18 | H11 | 110.5° | 109.6° |
| C17 | C18 | H12 | 110.5° | 109.6° |
| C17 | N5 | C20 | 122.5° | 120.0° |
| N5 | C17 | H10 | 110.4° | 109.6° |
| C17 | N5 | H15 | 118.8° | 120.0° |
| C19 | C18 | H11 | 110.5° | 109.6° |
| C19 | C18 | H12 | 110.5° | 109.7° |
| C18 | C19 | H13 | 109.6° | 109.4° |
| C18 | C19 | H14 | 109.6° | 109.3° |
| N5 | C20 | C21 | 119.8° | 119.9° |
| N5 | C20 | O | 121.1° | 120.0° |
| C20 | N5 | H15 | 118.8° | 120.0° |
| C21 | C20 | O | 119.0° | 120.0° |
| C20 | C21 | C22 | 113.5° | 117.5° |
| C20 | C21 | C23 | 115.1° | 117.5° |
| C20 | C21 | H16 | 118.4° | 115.6° |
| C22 | C21 | C23 | 59.9° | 60.0° |
| C21 | C22 | C23 | 60.7° | 60.0° |
| C22 | C21 | H16 | 118.5° | 117.4° |
| C21 | C22 | H18 | 119.9° | 117.6° |
| C21 | C22 | H17 | 119.9° | 117.5° |
| C21 | C23 | C22 | 59.4° | 60.0° |
| C23 | C21 | H16 | 118.1° | 117.5° |
| C21 | C23 | H19 | 120.1° | 117.5° |
| C21 | C23 | H20 | 120.1° | 117.5° |
| C23 | C22 | H18 | 119.9° | 117.5° |
| C23 | C22 | H17 | 119.9° | 117.5° |
| C22 | C23 | H19 | 120.1° | 117.5° |
| C22 | C23 | H20 | 120.1° | 117.5° |
| H18 | C22 | H17 | 109.4° | 115.6° |
| H9 | C16 | H8 | 109.5° | 109.3° |
| H11 | C18 | H12 | 109.4° | 109.8° |
| H13 | C19 | H14 | 109.4° | 109.2° |
| H19 | C23 | H20 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | CD1 | C4 | 179.3° | 180.0° |
| S1 | C1 | CD1 | NE1 | 1.2° | 0.1° |
| S1 | C1 | CD1 | C7 | 179.3° | 179.5° |
| C1 | S1 | CE2 | NE1 | 1.7° | 0.1° |
| S1 | C1 | C4 | CB | 179.2° | 180.0° |
| S1 | C1 | C4 | H2 | 0.7° | 0.4° |
| C1 | S1 | CE2 | H1 | 178.3° | 180.0° |
| CE2 | S1 | C1 | CD1 | 1.6° | 0.0° |
| CE2 | S1 | C1 | C4 | 179.2° | 179.9° |
| S1 | CE2 | NE1 | CD1 | 1.3° | 0.2° |
| S1 | CE2 | NE1 | H1 | 180.0° | 179.9° |
| C1 | CD1 | NE1 | C7 | 179.5° | 179.3° |
| C1 | CD1 | NE1 | CE2 | 0.0° | 0.2° |
| CD1 | C1 | C4 | CB | 0.1° | 0.0° |
| C1 | CD1 | C7 | CA | 0.7° | 0.7° |
| CD1 | C1 | C4 | H2 | 179.9° | 179.7° |
| C1 | CD1 | C7 | H3 | 179.3° | 179.3° |
| C4 | C1 | CD1 | NE1 | 179.5° | 179.8° |
| C4 | C1 | CD1 | C7 | 0.0° | 0.4° |
| C1 | C4 | CB | H2 | 180.0° | 179.7° |
| C1 | C4 | CB | F1 | 179.2° | 179.8° |
| C1 | C4 | CB | CA | 0.9° | 0.3° |
| NE1 | CD1 | C7 | CA | 179.9° | 179.9° |
| NE1 | CD1 | C7 | H3 | 0.1° | 0.0° |
| CD1 | NE1 | CE2 | H1 | 178.7° | 179.9° |
| C7 | CD1 | NE1 | CE2 | 179.4° | 179.5° |
| CD1 | C7 | CA | CB | 1.4° | 0.4° |
| CD1 | C7 | CA | H3 | 180.0° | 180.0° |
| CD1 | C7 | CA | N | 180.0° | 180.0° |
| C4 | CB | F1 | CA | 178.3° | 180.0° |
| C4 | CB | CA | C7 | 1.5° | 0.0° |
| C4 | CB | CA | N | 179.8° | 179.5° |
| F1 | CB | CA | C7 | 179.8° | 180.0° |
| F1 | CB | CA | N | 1.5° | 0.5° |
| F1 | CB | C4 | H2 | 0.8° | 0.1° |
| CB | CA | C7 | N | 178.6° | 179.5° |
| CB | CA | N | C8 | 62.4° | 151.0° |
| CA | CB | C4 | H2 | 179.1° | 179.9° |
| CB | CA | C7 | H3 | 178.6° | 179.5° |
| CB | CA | N | H4 | 117.6° | 29.0° |
| C7 | CA | N | C8 | 116.2° | 28.5° |
| C7 | CA | N | H4 | 63.8° | 151.5° |
| CA | N | C8 | H4 | 180.0° | 180.0° |
| CA | N | C8 | C9 | 179.2° | 173.7° |
| CA | N | C8 | N4 | 1.5° | 6.4° |
| N | CA | C7 | H3 | 0.0° | 0.0° |
| N | C8 | C9 | N4 | 179.3° | 180.0° |
| N | C8 | C9 | C12 | 1.0° | 0.0° |
| N | C8 | C9 | C10 | 178.8° | 180.0° |
| N | C8 | N4 | C11 | 179.1° | 179.9° |
| C8 | C9 | C12 | C10 | 179.8° | 180.0° |
| C8 | C9 | C10 | N3 | 0.3° | 0.0° |
| C8 | C9 | C10 | S2 | 178.8° | 180.0° |
| C9 | C8 | N4 | C11 | 0.2° | 0.1° |
| C8 | C9 | C12 | CH2 | 177.5° | 179.9° |
| C9 | C8 | N | H4 | 0.8° | 6.3° |
| C8 | C9 | C12 | H6 | 2.5° | 0.0° |
| N4 | C8 | C9 | C12 | 179.7° | 180.0° |
| N4 | C8 | C9 | C10 | 0.5° | 0.1° |
| C8 | N4 | C11 | N3 | 0.3° | 0.1° |
| N4 | C8 | N | H4 | 178.5° | 173.6° |
| C8 | N4 | C11 | H5 | 179.7° | 180.0° |
| C12 | C9 | C10 | N3 | 179.8° | 180.0° |
| C12 | C9 | C10 | S2 | 1.1° | 0.0° |
| C9 | C12 | CH2 | H6 | 180.0° | 179.9° |
| C9 | C12 | CH2 | S2 | 2.3° | 0.1° |
| C9 | C12 | CH2 | CZ3 | 179.1° | 179.9° |
| C9 | C10 | N3 | S2 | 179.0° | 180.0° |
| C9 | C10 | N3 | C11 | 0.2° | 0.0° |
| C10 | C9 | C12 | CH2 | 2.3° | 0.1° |
| C9 | C10 | S2 | CH2 | 0.1° | 0.1° |
| C10 | C9 | C12 | H6 | 177.7° | 180.0° |
| C10 | N3 | C11 | N4 | 0.5° | 0.0° |
| N3 | C10 | S2 | CH2 | 179.0° | 180.0° |
| C10 | N3 | C11 | H5 | 179.6° | 179.9° |
| S2 | C10 | N3 | C11 | 179.1° | 180.0° |
| C10 | S2 | CH2 | C12 | 1.2° | 0.1° |
| C10 | S2 | CH2 | CZ3 | 178.2° | 180.0° |
| N3 | C11 | N4 | H5 | 180.0° | 179.9° |
| C12 | CH2 | S2 | CZ3 | 177.1° | 179.9° |
| C12 | CH2 | CZ3 | C19 | 10.1° | 115.1° |
| C12 | CH2 | CZ3 | CE3 | 175.8° | 65.0° |
| S2 | CH2 | CZ3 | C19 | 173.5° | 65.0° |
| S2 | CH2 | CZ3 | CE3 | 0.6° | 115.0° |
| S2 | CH2 | C12 | H6 | 177.7° | 180.0° |
| CH2 | CZ3 | C19 | CE3 | 174.1° | 179.9° |
| CH2 | CZ3 | CE3 | C16 | 163.8° | 179.6° |
| CH2 | CZ3 | C19 | C18 | 160.0° | 162.8° |
| CH2 | CZ3 | CE3 | H7 | 16.2° | 0.4° |
| CZ3 | CH2 | C12 | H6 | 0.8° | 0.0° |
| CH2 | CZ3 | C19 | H13 | 80.1° | 76.9° |
| CH2 | CZ3 | C19 | H14 | 40.0° | 42.7° |
| C19 | CZ3 | CE3 | C16 | 10.1° | 0.5° |
| CZ3 | C19 | C18 | C17 | 61.1° | 49.8° |
| CZ3 | C19 | C18 | H13 | 119.9° | 120.3° |
| CZ3 | C19 | C18 | H14 | 119.9° | 120.2° |
| C19 | CZ3 | CE3 | H7 | 169.9° | 179.6° |
| CZ3 | C19 | C18 | H11 | 58.3° | 69.9° |
| CZ3 | C19 | C18 | H12 | 179.5° | 169.5° |
| CZ3 | C19 | H13 | H14 | 120.2° | 119.7° |
| CZ3 | CE3 | C16 | H7 | 180.0° | 179.9° |
| CZ3 | CE3 | C16 | C17 | 7.5° | 17.2° |
| CE3 | CZ3 | C19 | C18 | 25.9° | 17.3° |
| CZ3 | CE3 | C16 | H9 | 128.0° | 137.4° |
| CZ3 | CE3 | C16 | H8 | 113.1° | 103.0° |
| CE3 | CZ3 | C19 | H13 | 94.0° | 103.0° |
| CE3 | CZ3 | C19 | H14 | 145.9° | 137.4° |
| CE3 | C16 | C17 | H9 | 120.5° | 120.2° |
| CE3 | C16 | C17 | H8 | 120.5° | 120.2° |
| CE3 | C16 | C17 | C18 | 31.1° | 49.8° |
| CE3 | C16 | C17 | N5 | 152.7° | 169.4° |
| CE3 | C16 | C17 | H10 | 89.1° | 70.1° |
| CE3 | C16 | H9 | H8 | 118.4° | 119.7° |
| C16 | C17 | C18 | N5 | 117.4° | 119.7° |
| C16 | C17 | C18 | H10 | 120.4° | 119.9° |
| C16 | C17 | N5 | H10 | 117.1° | 120.6° |
| C16 | C17 | C18 | C19 | 65.5° | 68.0° |
| C16 | C17 | N5 | C20 | 178.8° | 86.0° |
| C17 | C16 | CE3 | H7 | 172.5° | 162.9° |
| C17 | C16 | H9 | H8 | 118.3° | 119.6° |
| C16 | C17 | C18 | H11 | 53.9° | 51.7° |
| C16 | C17 | C18 | H12 | 175.1° | 172.3° |
| C16 | C17 | N5 | H15 | 1.2° | 94.0° |
| C18 | C17 | N5 | H10 | 121.1° | 120.4° |
| C17 | C18 | C19 | H11 | 119.4° | 119.7° |
| C17 | C18 | C19 | H12 | 119.4° | 119.7° |
| C18 | C17 | N5 | C20 | 59.4° | 155.0° |
| C18 | C17 | C16 | H9 | 89.4° | 170.0° |
| C18 | C17 | C16 | H8 | 151.6° | 70.5° |
| C17 | C18 | H11 | H12 | 121.8° | 120.5° |
| C17 | C18 | C19 | H13 | 58.9° | 70.5° |
| C17 | C18 | C19 | H14 | 179.0° | 170.0° |
| C18 | C17 | N5 | H15 | 120.6° | 25.0° |
| N5 | C17 | C18 | C19 | 177.0° | 172.3° |
| C17 | N5 | C20 | H15 | 180.0° | 180.0° |
| C17 | N5 | C20 | C21 | 179.9° | 180.0° |
| C17 | N5 | C20 | O | 1.4° | 0.0° |
| N5 | C17 | C16 | H9 | 32.2° | 70.3° |
| N5 | C17 | C16 | H8 | 86.7° | 49.2° |
| N5 | C17 | C18 | H11 | 63.6° | 68.1° |
| N5 | C17 | C18 | H12 | 57.7° | 52.6° |
| C19 | C18 | C17 | H10 | 54.9° | 51.9° |
| C19 | C18 | H11 | H12 | 121.8° | 120.5° |
| C18 | C19 | H13 | H14 | 120.2° | 119.6° |
| N5 | C20 | C21 | O | 178.6° | 180.0° |
| N5 | C20 | C21 | C22 | 143.6° | 180.0° |
| N5 | C20 | C21 | C23 | 150.0° | 111.4° |
| C20 | N5 | C17 | H10 | 61.7° | 34.6° |
| N5 | C20 | C21 | H16 | 2.3° | 34.4° |
| C20 | C21 | C22 | C23 | 106.5° | 107.5° |
| C20 | C21 | C22 | H16 | 145.7° | 144.9° |
| C20 | C21 | C23 | H16 | 147.8° | 145.1° |
| C20 | C21 | C22 | H18 | 143.9° | 145.0° |
| C20 | C21 | C22 | H17 | 3.2° | 0.1° |
| C20 | C21 | C23 | H19 | 5.5° | 0.1° |
| C20 | C21 | C23 | H20 | 146.9° | 145.1° |
| C21 | C20 | N5 | H15 | 0.0° | 0.0° |
| O | C20 | C21 | C22 | 35.0° | 0.0° |
| O | C20 | C21 | C23 | 31.4° | 68.6° |
| O | C20 | C21 | H16 | 179.2° | 145.6° |
| O | C20 | N5 | H15 | 178.6° | 180.0° |
| C22 | C21 | C23 | H16 | 108.5° | 107.4° |
| C21 | C22 | C23 | H18 | 109.7° | 107.6° |
| C21 | C22 | C23 | H17 | 109.6° | 107.5° |
| C21 | C22 | H18 | H17 | 144.3° | 145.8° |
| C22 | C21 | C23 | H19 | 109.3° | 107.5° |
| C22 | C21 | C23 | H20 | 109.3° | 107.5° |
| C21 | C23 | H19 | H20 | 145.1° | 145.7° |
| C23 | C22 | H18 | H17 | 144.4° | 145.6° |
| C22 | C23 | H19 | H20 | 145.0° | 145.7° |
| H10 | C17 | C16 | H9 | 150.3° | 50.2° |
| H10 | C17 | C16 | H8 | 31.4° | 169.7° |
| H10 | C17 | C18 | H11 | 174.3° | 171.5° |
| H10 | C17 | C18 | H12 | 64.5° | 67.8° |
| H10 | C17 | N5 | H15 | 118.3° | 145.4° |
| H16 | C21 | C22 | H18 | 1.9° | 0.1° |
| H16 | C21 | C22 | H17 | 142.5° | 145.0° |
| H16 | C21 | C23 | H19 | 142.3° | 145.1° |
| H16 | C21 | C23 | H20 | 0.8° | 0.1° |
| H18 | C22 | C23 | H19 | 141.0° | 145.0° |
| H18 | C22 | C23 | H20 | 0.3° | 0.1° |
| H17 | C22 | C23 | H19 | 0.3° | 0.0° |
| H17 | C22 | C23 | H20 | 141.0° | 145.0° |
| H7 | CE3 | C16 | H9 | 52.0° | 42.7° |
| H7 | CE3 | C16 | H8 | 66.9° | 76.9° |
| H11 | C18 | C19 | H13 | 178.3° | 169.8° |
| H11 | C18 | C19 | H14 | 61.6° | 50.3° |
| H12 | C18 | C19 | H13 | 60.5° | 49.2° |
| H12 | C18 | C19 | H14 | 59.6° | 70.3° |
