7KD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | S31 | sing | 1.81Å | 1.78Å | |
| O35 | S31 | doub | 1.42Å | 1.52Å | |
| S31 | O34 | doub | 1.42Å | 1.52Å | |
| S31 | N30 | sing | 1.66Å | 1.73Å | |
| C32 | N30 | sing | 1.46Å | 1.47Å | |
| N26 | C27 | doub | 1.32Å | 1.41Å | Aromatic |
| N26 | C25 | sing | 1.33Å | 1.35Å | Aromatic |
| N30 | C25 | sing | 1.39Å | 1.35Å | |
| F9 | C8 | sing | 1.40Å | 1.39Å | |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| F11 | C8 | sing | 1.40Å | 1.29Å | |
| F10 | C8 | sing | 1.40Å | 1.36Å | |
| C8 | C1 | sing | 1.51Å | 1.46Å | |
| C28 | N29 | doub | 1.32Å | 1.41Å | Aromatic |
| C24 | N29 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.41Å | |
| N7 | C23 | sing | 1.46Å | 1.47Å | |
| N7 | C2 | sing | 1.39Å | 1.34Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N5 | doub | 1.32Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | N12 | sing | 1.39Å | 1.34Å | |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| N12 | C13 | sing | 1.39Å | 1.37Å | |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.42Å | |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| O21 | C19 | doub | 1.22Å | 1.23Å | |
| C19 | N20 | sing | 1.35Å | 1.37Å | |
| N20 | C22 | sing | 1.46Å | 1.49Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C27 | H6 | sing | 1.08Å | 1.08Å | |
| C32 | H7 | sing | 1.09Å | 1.10Å | |
| C32 | H8 | sing | 1.09Å | 1.10Å | |
| C32 | H9 | sing | 1.09Å | 1.10Å | |
| C33 | H10 | sing | 1.09Å | 1.10Å | |
| C33 | H11 | sing | 1.09Å | 1.10Å | |
| C33 | H12 | sing | 1.09Å | 1.10Å | |
| N20 | H13 | sing | 0.97Å | 1.00Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N12 | H16 | sing | 0.97Å | 1.00Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C33 | S31 | O35 | 105.8° | 110.6° |
| C33 | S31 | O34 | 110.2° | 110.5° |
| C33 | S31 | N30 | 112.2° | 104.5° |
| S31 | C33 | H10 | 109.5° | 109.5° |
| S31 | C33 | H11 | 109.5° | 109.5° |
| S31 | C33 | H12 | 109.5° | 109.5° |
| O35 | S31 | O34 | 109.6° | 121.0° |
| O35 | S31 | N30 | 112.6° | 104.3° |
| O34 | S31 | N30 | 106.5° | 104.3° |
| S31 | N30 | C32 | 112.7° | 120.0° |
| S31 | N30 | C25 | 108.5° | 120.0° |
| C32 | N30 | C25 | 114.8° | 120.0° |
| N30 | C32 | H7 | 109.5° | 109.5° |
| N30 | C32 | H8 | 109.5° | 109.5° |
| N30 | C32 | H9 | 109.5° | 109.5° |
| C27 | N26 | C25 | 121.1° | 119.9° |
| N26 | C27 | C28 | 118.2° | 120.1° |
| N26 | C27 | H6 | 120.9° | 120.0° |
| N26 | C25 | N30 | 120.3° | 120.1° |
| N26 | C25 | C24 | 120.2° | 119.8° |
| N30 | C25 | C24 | 119.4° | 120.1° |
| F9 | C8 | F11 | 104.8° | 109.5° |
| F9 | C8 | F10 | 108.3° | 109.5° |
| F9 | C8 | C1 | 110.5° | 109.5° |
| C27 | C28 | N29 | 119.6° | 120.2° |
| C28 | C27 | H6 | 120.9° | 120.0° |
| C27 | C28 | H21 | 120.3° | 119.9° |
| C25 | C24 | N29 | 119.2° | 119.9° |
| C25 | C24 | C23 | 125.9° | 120.0° |
| F11 | C8 | F10 | 109.4° | 109.5° |
| F11 | C8 | C1 | 112.5° | 109.5° |
| F10 | C8 | C1 | 111.2° | 109.5° |
| C8 | C1 | C2 | 124.9° | 120.7° |
| C8 | C1 | C6 | 120.1° | 120.8° |
| C28 | N29 | C24 | 121.6° | 120.1° |
| N29 | C28 | H21 | 120.2° | 119.9° |
| N29 | C24 | C23 | 114.9° | 120.1° |
| C24 | C23 | N7 | 109.9° | 109.4° |
| C24 | C23 | H19 | 109.3° | 109.5° |
| C24 | C23 | H20 | 109.4° | 109.5° |
| C23 | N7 | C2 | 125.3° | 120.0° |
| C23 | N7 | H18 | 105.3° | 120.0° |
| N7 | C23 | H19 | 109.4° | 109.5° |
| N7 | C23 | H20 | 109.3° | 109.5° |
| N7 | C2 | C1 | 118.7° | 120.5° |
| N7 | C2 | N3 | 121.0° | 120.5° |
| C2 | N7 | H18 | 105.4° | 120.0° |
| C2 | C1 | C6 | 115.0° | 118.5° |
| C1 | C2 | N3 | 120.3° | 119.0° |
| C1 | C6 | N5 | 122.2° | 119.3° |
| C1 | C6 | H17 | 118.9° | 120.3° |
| C2 | N3 | C4 | 124.0° | 120.6° |
| C6 | N5 | C4 | 120.4° | 121.0° |
| N5 | C6 | H17 | 118.9° | 120.4° |
| N3 | C4 | N5 | 118.1° | 121.6° |
| N3 | C4 | N12 | 125.0° | 119.2° |
| N5 | C4 | N12 | 116.8° | 119.2° |
| C4 | N12 | C13 | 123.7° | 120.0° |
| C4 | N12 | H16 | 118.1° | 120.0° |
| C17 | C18 | C13 | 120.4° | 120.1° |
| C18 | C17 | C16 | 121.6° | 119.9° |
| C18 | C17 | H14 | 119.2° | 120.1° |
| C17 | C18 | H15 | 119.8° | 119.9° |
| C18 | C13 | N12 | 127.9° | 119.9° |
| C18 | C13 | C14 | 117.0° | 120.2° |
| C13 | C18 | H15 | 119.8° | 120.0° |
| N12 | C13 | C14 | 115.1° | 119.9° |
| C13 | N12 | H16 | 118.1° | 120.0° |
| C17 | C16 | C19 | 120.5° | 120.1° |
| C17 | C16 | C15 | 117.5° | 119.9° |
| C16 | C17 | H14 | 119.2° | 120.0° |
| C13 | C14 | C15 | 122.1° | 120.1° |
| C13 | C14 | H1 | 119.0° | 120.0° |
| C19 | C16 | C15 | 122.0° | 120.0° |
| C16 | C19 | O21 | 119.9° | 120.0° |
| C16 | C19 | N20 | 120.5° | 120.0° |
| C16 | C15 | C14 | 121.3° | 119.9° |
| C16 | C15 | H2 | 119.4° | 120.1° |
| C15 | C14 | H1 | 119.0° | 119.9° |
| C14 | C15 | H2 | 119.3° | 120.1° |
| O21 | C19 | N20 | 119.5° | 120.0° |
| C19 | N20 | C22 | 125.4° | 120.0° |
| C19 | N20 | H13 | 117.3° | 120.0° |
| N20 | C22 | H3 | 109.5° | 109.5° |
| N20 | C22 | H4 | 109.5° | 109.5° |
| N20 | C22 | H5 | 109.5° | 109.5° |
| C22 | N20 | H13 | 117.3° | 120.0° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H3 | C22 | H5 | 109.5° | 109.4° |
| H4 | C22 | H5 | 109.5° | 109.4° |
| H7 | C32 | H8 | 109.5° | 109.5° |
| H7 | C32 | H9 | 109.5° | 109.4° |
| H8 | C32 | H9 | 109.5° | 109.5° |
| H10 | C33 | H11 | 109.5° | 109.5° |
| H10 | C33 | H12 | 109.5° | 109.5° |
| H11 | C33 | H12 | 109.5° | 109.4° |
| H19 | C23 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C33 | S31 | O35 | O34 | 118.8° | 131.5° |
| C33 | S31 | O35 | N30 | 122.9° | 111.8° |
| C33 | S31 | O34 | N30 | 121.9° | 111.8° |
| C33 | S31 | N30 | C32 | 66.2° | 90.0° |
| C33 | S31 | N30 | C25 | 62.0° | 90.0° |
| S31 | C33 | H10 | H11 | 120.0° | 120.0° |
| S31 | C33 | H10 | H12 | 120.0° | 120.1° |
| S31 | C33 | H11 | H12 | 120.0° | 120.0° |
| O35 | S31 | O34 | N30 | 122.1° | 116.8° |
| O35 | S31 | N30 | C32 | 53.0° | 153.9° |
| O35 | S31 | N30 | C25 | 178.8° | 26.1° |
| O35 | S31 | C33 | H10 | 180.0° | 171.6° |
| O35 | S31 | C33 | H11 | 60.0° | 51.6° |
| O35 | S31 | C33 | H12 | 60.0° | 68.3° |
| O34 | S31 | N30 | C32 | 173.1° | 26.1° |
| O34 | S31 | N30 | C25 | 58.6° | 153.9° |
| O34 | S31 | C33 | H10 | 61.6° | 51.7° |
| O34 | S31 | C33 | H11 | 58.4° | 171.7° |
| O34 | S31 | C33 | H12 | 178.4° | 68.4° |
| S31 | N30 | C32 | C25 | 124.9° | 180.0° |
| S31 | N30 | C25 | N26 | 78.5° | 94.4° |
| S31 | N30 | C25 | C24 | 99.7° | 86.0° |
| S31 | N30 | C32 | H7 | 180.0° | 85.0° |
| S31 | N30 | C32 | H8 | 60.0° | 35.1° |
| S31 | N30 | C32 | H9 | 60.0° | 155.1° |
| N30 | S31 | C33 | H10 | 56.9° | 60.0° |
| N30 | S31 | C33 | H11 | 176.9° | 60.0° |
| N30 | S31 | C33 | H12 | 63.2° | 180.0° |
| C32 | N30 | C25 | N26 | 48.5° | 85.6° |
| C32 | N30 | C25 | C24 | 133.3° | 94.0° |
| N30 | C32 | H7 | H8 | 120.0° | 120.0° |
| N30 | C32 | H7 | H9 | 120.0° | 120.0° |
| N30 | C32 | H8 | H9 | 120.0° | 120.0° |
| C27 | N26 | C25 | N30 | 179.4° | 180.0° |
| N26 | C27 | C28 | H6 | 180.0° | 179.2° |
| C27 | N26 | C25 | C24 | 1.2° | 0.5° |
| N26 | C27 | C28 | N29 | 0.8° | 0.5° |
| N26 | C27 | C28 | H21 | 179.1° | 179.5° |
| N26 | C25 | N30 | C24 | 178.2° | 179.5° |
| C25 | N26 | C27 | C28 | 1.5° | 0.8° |
| N26 | C25 | C24 | N29 | 0.1° | 0.1° |
| N26 | C25 | C24 | C23 | 179.9° | 179.8° |
| C25 | N26 | C27 | H6 | 178.5° | 180.0° |
| N30 | C25 | C24 | N29 | 178.3° | 179.5° |
| N30 | C25 | C24 | C23 | 1.6° | 0.2° |
| C25 | N30 | C32 | H7 | 55.2° | 95.1° |
| C25 | N30 | C32 | H8 | 64.9° | 144.9° |
| C25 | N30 | C32 | H9 | 175.1° | 24.9° |
| F9 | C8 | F11 | F10 | 115.9° | 120.0° |
| F9 | C8 | F11 | C1 | 120.0° | 120.0° |
| F9 | C8 | F10 | C1 | 121.5° | 120.0° |
| F9 | C8 | C1 | C2 | 57.5° | 60.0° |
| F9 | C8 | C1 | C6 | 120.5° | 119.7° |
| C27 | C28 | N29 | H21 | 180.0° | 180.0° |
| C27 | C28 | N29 | C24 | 0.2° | 0.0° |
| C25 | C24 | N29 | C28 | 0.6° | 0.3° |
| C25 | C24 | N29 | C23 | 179.9° | 179.7° |
| C25 | C24 | C23 | N7 | 101.1° | 84.8° |
| C25 | C24 | C23 | H19 | 138.9° | 35.1° |
| C25 | C24 | C23 | H20 | 19.0° | 155.2° |
| F11 | C8 | F10 | C1 | 124.8° | 120.0° |
| F11 | C8 | C1 | C2 | 59.2° | 60.0° |
| F11 | C8 | C1 | C6 | 122.7° | 120.2° |
| F10 | C8 | C1 | C2 | 177.7° | 180.0° |
| F10 | C8 | C1 | C6 | 0.3° | 0.3° |
| C8 | C1 | C2 | N7 | 1.5° | 0.2° |
| C8 | C1 | C2 | C6 | 178.1° | 179.7° |
| C8 | C1 | C2 | N3 | 178.6° | 179.7° |
| C8 | C1 | C6 | N5 | 179.1° | 179.7° |
| C8 | C1 | C6 | H17 | 0.9° | 0.3° |
| C28 | N29 | C24 | C23 | 179.4° | 180.0° |
| N29 | C28 | C27 | H6 | 179.2° | 179.7° |
| N29 | C24 | C23 | N7 | 78.9° | 94.9° |
| N29 | C24 | C23 | H19 | 41.2° | 145.2° |
| N29 | C24 | C23 | H20 | 161.1° | 25.2° |
| C24 | N29 | C28 | H21 | 179.8° | 180.0° |
| C24 | C23 | N7 | H19 | 120.0° | 120.0° |
| C24 | C23 | N7 | H20 | 120.1° | 120.0° |
| C24 | C23 | N7 | C2 | 114.7° | 180.0° |
| C24 | C23 | N7 | H18 | 123.2° | 0.1° |
| C24 | C23 | H19 | H20 | 119.8° | 120.0° |
| C23 | N7 | C2 | H18 | 122.1° | 179.9° |
| C23 | N7 | C2 | C1 | 172.8° | 180.0° |
| C23 | N7 | C2 | N3 | 7.1° | 0.1° |
| N7 | C23 | H19 | H20 | 119.8° | 120.0° |
| N7 | C2 | C1 | N3 | 179.9° | 180.0° |
| N7 | C2 | C1 | C6 | 179.6° | 180.0° |
| N7 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N7 | C23 | H19 | 5.4° | 60.0° |
| C2 | N7 | C23 | H20 | 125.3° | 60.0° |
| C2 | C1 | C6 | N5 | 0.9° | 0.0° |
| C1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | H17 | 179.1° | 180.0° |
| C1 | C2 | N7 | H18 | 50.7° | 0.0° |
| C6 | C1 | C2 | N3 | 0.5° | 0.0° |
| C1 | C6 | N5 | H17 | 180.0° | 180.0° |
| C1 | C6 | N5 | C4 | 0.8° | 0.0° |
| C2 | N3 | C4 | N5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N12 | 178.2° | 180.0° |
| N3 | C2 | N7 | H18 | 129.2° | 180.0° |
| C6 | N5 | C4 | N3 | 0.3° | 0.0° |
| C6 | N5 | C4 | N12 | 177.9° | 180.0° |
| N3 | C4 | N5 | N12 | 178.2° | 180.0° |
| N3 | C4 | N12 | C13 | 0.5° | 174.3° |
| N3 | C4 | N12 | H16 | 179.5° | 5.8° |
| N5 | C4 | N12 | C13 | 178.6° | 5.7° |
| N5 | C4 | N12 | H16 | 1.4° | 174.3° |
| C4 | N5 | C6 | H17 | 179.2° | 180.0° |
| C4 | N12 | C13 | C18 | 18.4° | 145.0° |
| C4 | N12 | C13 | H16 | 180.0° | 180.0° |
| C4 | N12 | C13 | C14 | 161.6° | 34.7° |
| C17 | C18 | C13 | H15 | 180.0° | 180.0° |
| C17 | C18 | C13 | N12 | 178.5° | 179.7° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 1.5° | 0.0° |
| C18 | C17 | C16 | C19 | 179.5° | 179.9° |
| C18 | C17 | C16 | C15 | 0.9° | 0.1° |
| C18 | C13 | N12 | C14 | 180.0° | 179.7° |
| C13 | C18 | C17 | C16 | 0.7° | 0.0° |
| C18 | C13 | C14 | C15 | 0.7° | 0.0° |
| C18 | C13 | C14 | H1 | 179.3° | 180.0° |
| C13 | C18 | C17 | H14 | 179.2° | 180.0° |
| C18 | C13 | N12 | H16 | 161.6° | 34.9° |
| N12 | C13 | C14 | C15 | 179.3° | 179.8° |
| N12 | C13 | C14 | H1 | 0.8° | 0.3° |
| N12 | C13 | C18 | H15 | 1.5° | 0.2° |
| C17 | C16 | C19 | C15 | 178.6° | 179.9° |
| C17 | C16 | C15 | C14 | 1.7° | 0.0° |
| C17 | C16 | C19 | O21 | 47.9° | 180.0° |
| C17 | C16 | C19 | N20 | 128.1° | 0.1° |
| C17 | C16 | C15 | H2 | 178.3° | 180.0° |
| C16 | C17 | C18 | H15 | 179.3° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C13 | C14 | C15 | H1 | 180.0° | 179.9° |
| C13 | C14 | C15 | H2 | 179.1° | 179.9° |
| C14 | C13 | C18 | H15 | 178.5° | 180.0° |
| C14 | C13 | N12 | H16 | 18.4° | 145.4° |
| C19 | C16 | C15 | C14 | 179.7° | 179.9° |
| C16 | C19 | O21 | N20 | 176.0° | 179.9° |
| C16 | C19 | N20 | C22 | 1.2° | 180.0° |
| C19 | C16 | C15 | H2 | 0.3° | 0.1° |
| C16 | C19 | N20 | H13 | 178.8° | 0.0° |
| C19 | C16 | C17 | H14 | 0.5° | 0.1° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | C16 | C19 | O21 | 130.7° | 0.1° |
| C15 | C16 | C19 | N20 | 53.3° | 180.0° |
| C16 | C15 | C14 | H1 | 179.1° | 180.0° |
| C15 | C16 | C17 | H14 | 179.1° | 180.0° |
| O21 | C19 | N20 | C22 | 177.2° | 0.1° |
| O21 | C19 | N20 | H13 | 2.8° | 179.9° |
| C19 | N20 | C22 | H13 | 180.0° | 180.0° |
| C19 | N20 | C22 | H3 | 180.0° | 60.1° |
| C19 | N20 | C22 | H4 | 60.0° | 60.0° |
| C19 | N20 | C22 | H5 | 60.0° | 180.0° |
| N20 | C22 | H3 | H4 | 120.0° | 120.1° |
| N20 | C22 | H3 | H5 | 120.0° | 120.0° |
| N20 | C22 | H4 | H5 | 120.0° | 120.0° |
| H1 | C14 | C15 | H2 | 0.9° | 0.0° |
| H3 | C22 | H4 | H5 | 120.0° | 119.9° |
| H3 | C22 | N20 | H13 | 0.0° | 119.9° |
| H4 | C22 | N20 | H13 | 120.0° | 120.0° |
| H5 | C22 | N20 | H13 | 120.0° | 0.0° |
| H6 | C27 | C28 | H21 | 0.9° | 0.2° |
| H7 | C32 | H8 | H9 | 120.0° | 120.0° |
| H10 | C33 | H11 | H12 | 120.0° | 120.0° |
| H14 | C17 | C18 | H15 | 0.7° | 0.0° |
| H18 | N7 | C23 | H19 | 116.8° | 120.0° |
| H18 | N7 | C23 | H20 | 3.1° | 120.0° |
