1YV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C19 | sing | 1.53Å | 1.50Å | |
| C7 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.51Å | |
| C16 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.51Å | 1.52Å | |
| C10 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C12 | sing | 1.53Å | 1.56Å | |
| C14 | C13 | sing | 1.43Å | 1.28Å | |
| C14 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| N20 | C13 | trip | 1.14Å | 1.15Å | |
| C6 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N21 | sing | 1.47Å | 1.45Å | |
| O23 | S24 | doub | 1.42Å | 1.47Å | |
| N21 | S24 | sing | 1.66Å | 1.56Å | |
| S24 | C18 | sing | 1.81Å | 1.75Å | |
| S24 | O22 | doub | 1.42Å | 1.47Å | |
| C18 | C2 | sing | 1.53Å | 1.57Å | |
| C18 | C1 | sing | 1.53Å | 1.54Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N21 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å | |
| C5 | H21 | sing | 1.08Å | 1.08Å | |
| C4 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C19 | C17 | 117.8° | 109.5° |
| C3 | C19 | C12 | 102.0° | 109.5° |
| C3 | C19 | H11 | 108.1° | 109.5° |
| C19 | C3 | H12 | 109.5° | 109.5° |
| C19 | C3 | H13 | 109.5° | 109.4° |
| C19 | C3 | H14 | 109.5° | 109.4° |
| C5 | C7 | C15 | 121.5° | 120.0° |
| C7 | C5 | C14 | 121.1° | 120.0° |
| C5 | C7 | H20 | 119.2° | 120.0° |
| C7 | C5 | H21 | 119.4° | 120.0° |
| C7 | C15 | C16 | 124.4° | 120.0° |
| C7 | C15 | C6 | 115.8° | 120.1° |
| C15 | C7 | H20 | 119.3° | 120.0° |
| C5 | C14 | C13 | 118.5° | 120.1° |
| C5 | C14 | C4 | 119.4° | 120.0° |
| C14 | C5 | H21 | 119.4° | 120.0° |
| C16 | C9 | C11 | 121.1° | 119.9° |
| C9 | C16 | C15 | 119.3° | 120.1° |
| C9 | C16 | C8 | 114.1° | 119.7° |
| C16 | C9 | H17 | 119.4° | 120.0° |
| C9 | C11 | C17 | 125.1° | 120.1° |
| C9 | C11 | H16 | 117.5° | 119.9° |
| C11 | C9 | H17 | 119.4° | 120.1° |
| C15 | C16 | C8 | 125.8° | 120.1° |
| C16 | C15 | C6 | 118.8° | 120.0° |
| C16 | C8 | C10 | 124.0° | 119.9° |
| C16 | C8 | H18 | 118.0° | 120.0° |
| C15 | C6 | C4 | 123.3° | 120.1° |
| C15 | C6 | H19 | 118.3° | 120.0° |
| C11 | C17 | C10 | 112.2° | 120.3° |
| C11 | C17 | C19 | 121.7° | 119.9° |
| C17 | C11 | H16 | 117.5° | 119.9° |
| C10 | C17 | C19 | 126.1° | 119.8° |
| C17 | C10 | C8 | 122.9° | 120.1° |
| C17 | C10 | H15 | 118.6° | 120.0° |
| C17 | C19 | C12 | 112.9° | 109.5° |
| C17 | C19 | H11 | 108.0° | 109.5° |
| C8 | C10 | H15 | 118.5° | 119.9° |
| C10 | C8 | H18 | 118.0° | 120.1° |
| C19 | C12 | N21 | 113.9° | 109.5° |
| C19 | C12 | H9 | 108.4° | 109.5° |
| C19 | C12 | H10 | 108.4° | 109.5° |
| C12 | C19 | H11 | 107.4° | 109.4° |
| C13 | C14 | C4 | 122.1° | 120.0° |
| C14 | C13 | N20 | 174.1° | 180.0° |
| C14 | C4 | C6 | 118.2° | 119.9° |
| C14 | C4 | H22 | 120.9° | 120.1° |
| C4 | C6 | H19 | 118.3° | 120.0° |
| C6 | C4 | H22 | 120.9° | 120.0° |
| C12 | N21 | S24 | 122.7° | 120.0° |
| C12 | N21 | H8 | 106.1° | 120.0° |
| N21 | C12 | H9 | 108.3° | 109.4° |
| N21 | C12 | H10 | 108.3° | 109.5° |
| O23 | S24 | N21 | 104.5° | 104.3° |
| O23 | S24 | C18 | 107.9° | 110.6° |
| O23 | S24 | O22 | 116.1° | 121.0° |
| N21 | S24 | C18 | 107.7° | 104.5° |
| N21 | S24 | O22 | 111.7° | 104.3° |
| S24 | N21 | H8 | 106.1° | 120.0° |
| C18 | S24 | O22 | 108.5° | 110.6° |
| S24 | C18 | C2 | 108.5° | 109.5° |
| S24 | C18 | C1 | 110.3° | 109.5° |
| S24 | C18 | H1 | 106.8° | 109.5° |
| C2 | C18 | C1 | 113.1° | 109.5° |
| C2 | C18 | H1 | 108.8° | 109.5° |
| C18 | C2 | H2 | 109.5° | 109.5° |
| C18 | C2 | H3 | 109.5° | 109.5° |
| C18 | C2 | H4 | 109.5° | 109.5° |
| C1 | C18 | H1 | 109.1° | 109.4° |
| C18 | C1 | H5 | 109.5° | 109.4° |
| C18 | C1 | H6 | 109.5° | 109.5° |
| C18 | C1 | H7 | 109.4° | 109.4° |
| H2 | C2 | H3 | 109.4° | 109.4° |
| H2 | C2 | H4 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C19 | C17 | C11 | 80.2° | 60.3° |
| C3 | C19 | C17 | C10 | 102.5° | 120.0° |
| C3 | C19 | C17 | C12 | 118.5° | 120.0° |
| C3 | C19 | C17 | H11 | 122.8° | 120.1° |
| C3 | C19 | C12 | H11 | 113.6° | 120.0° |
| C3 | C19 | C12 | N21 | 178.6° | 65.0° |
| C3 | C19 | C12 | H9 | 58.0° | 175.0° |
| C3 | C19 | C12 | H10 | 60.7° | 55.0° |
| C19 | C3 | H12 | H13 | 120.0° | 120.0° |
| C19 | C3 | H12 | H14 | 120.0° | 120.0° |
| C19 | C3 | H13 | H14 | 120.0° | 119.9° |
| C5 | C7 | C15 | H20 | 180.0° | 180.0° |
| C7 | C5 | C14 | H21 | 180.0° | 180.0° |
| C5 | C7 | C15 | C16 | 177.4° | 179.9° |
| C5 | C7 | C15 | C6 | 9.0° | 0.3° |
| C7 | C5 | C14 | C13 | 177.4° | 180.0° |
| C7 | C5 | C14 | C4 | 1.8° | 0.3° |
| C15 | C7 | C5 | C14 | 6.7° | 0.0° |
| C7 | C15 | C16 | C9 | 29.8° | 0.3° |
| C7 | C15 | C16 | C6 | 168.1° | 179.7° |
| C7 | C15 | C16 | C8 | 161.3° | 180.0° |
| C7 | C15 | C6 | C4 | 7.1° | 0.3° |
| C7 | C15 | C6 | H19 | 172.9° | 179.8° |
| C15 | C7 | C5 | H21 | 173.3° | 180.0° |
| C5 | C14 | C13 | C4 | 179.3° | 179.8° |
| C5 | C14 | C13 | N20 | 18.1° | 55.8° |
| C5 | C14 | C4 | C6 | 0.1° | 0.2° |
| C14 | C5 | C7 | H20 | 173.3° | 180.0° |
| C5 | C14 | C4 | H22 | 179.9° | 179.8° |
| C16 | C9 | C11 | H17 | 180.0° | 179.7° |
| C9 | C16 | C15 | C8 | 168.9° | 179.7° |
| C9 | C16 | C15 | C6 | 138.3° | 180.0° |
| C16 | C9 | C11 | C17 | 0.4° | 0.0° |
| C9 | C16 | C8 | C10 | 9.4° | 0.6° |
| C16 | C9 | C11 | H16 | 179.6° | 179.9° |
| C9 | C16 | C8 | H18 | 170.6° | 179.9° |
| C11 | C9 | C16 | C15 | 174.6° | 180.0° |
| C11 | C9 | C16 | C8 | 4.5° | 0.3° |
| C9 | C11 | C17 | H16 | 180.0° | 179.9° |
| C9 | C11 | C17 | C10 | 1.0° | 0.0° |
| C9 | C11 | C17 | C19 | 178.6° | 179.7° |
| C15 | C16 | C8 | C10 | 178.7° | 179.7° |
| C16 | C15 | C6 | C4 | 176.3° | 180.0° |
| C15 | C16 | C9 | H17 | 5.4° | 0.3° |
| C15 | C16 | C8 | H18 | 1.2° | 0.2° |
| C16 | C15 | C6 | H19 | 3.7° | 0.1° |
| C16 | C15 | C7 | H20 | 2.6° | 0.0° |
| C8 | C16 | C15 | C6 | 30.5° | 0.3° |
| C16 | C8 | C10 | C17 | 9.5° | 0.6° |
| C16 | C8 | C10 | H18 | 180.0° | 179.5° |
| C16 | C8 | C10 | H15 | 170.5° | 179.4° |
| C8 | C16 | C9 | H17 | 175.5° | 180.0° |
| C15 | C6 | C4 | C14 | 2.7° | 0.0° |
| C15 | C6 | C4 | H19 | 180.0° | 179.9° |
| C6 | C15 | C7 | H20 | 171.0° | 179.7° |
| C15 | C6 | C4 | H22 | 177.3° | 179.9° |
| C11 | C17 | C10 | C19 | 177.6° | 179.7° |
| C11 | C17 | C10 | C8 | 3.7° | 0.3° |
| C11 | C17 | C19 | C12 | 38.4° | 59.7° |
| C11 | C17 | C19 | H11 | 157.0° | 179.7° |
| C11 | C17 | C10 | H15 | 176.3° | 179.7° |
| C17 | C11 | C9 | H17 | 179.6° | 179.7° |
| C17 | C10 | C8 | H15 | 180.0° | 180.0° |
| C10 | C17 | C19 | C12 | 139.0° | 120.0° |
| C10 | C17 | C19 | H11 | 20.3° | 0.0° |
| C10 | C17 | C11 | H16 | 179.0° | 179.9° |
| C17 | C10 | C8 | H18 | 170.5° | 179.9° |
| C19 | C17 | C10 | C8 | 173.8° | 180.0° |
| C17 | C19 | C12 | H11 | 119.0° | 120.0° |
| C17 | C19 | C12 | N21 | 54.0° | 175.0° |
| C17 | C19 | C12 | H9 | 174.6° | 55.0° |
| C17 | C19 | C12 | H10 | 66.7° | 65.0° |
| C17 | C19 | C3 | H12 | 180.0° | 60.0° |
| C17 | C19 | C3 | H13 | 60.0° | 180.0° |
| C17 | C19 | C3 | H14 | 60.0° | 60.0° |
| C19 | C17 | C10 | H15 | 6.2° | 0.0° |
| C19 | C17 | C11 | H16 | 1.3° | 0.2° |
| C19 | C12 | N21 | H9 | 120.7° | 120.0° |
| C19 | C12 | N21 | H10 | 120.7° | 120.0° |
| C19 | C12 | N21 | S24 | 154.3° | 165.0° |
| C19 | C12 | N21 | H8 | 32.5° | 15.0° |
| C19 | C12 | H9 | H10 | 118.0° | 120.0° |
| C12 | C19 | C3 | H12 | 55.8° | 60.0° |
| C12 | C19 | C3 | H13 | 175.8° | 60.0° |
| C12 | C19 | C3 | H14 | 64.2° | 180.0° |
| C13 | C14 | C4 | C6 | 179.4° | 180.0° |
| C13 | C14 | C5 | H21 | 2.5° | 0.0° |
| C13 | C14 | C4 | H22 | 0.6° | 0.0° |
| C4 | C14 | C13 | N20 | 162.6° | 124.0° |
| C14 | C4 | C6 | H22 | 180.0° | 180.0° |
| C14 | C4 | C6 | H19 | 177.3° | 180.0° |
| C4 | C14 | C5 | H21 | 178.2° | 179.7° |
| C12 | N21 | S24 | O23 | 51.6° | 51.1° |
| C12 | N21 | S24 | H8 | 121.8° | 180.0° |
| C12 | N21 | S24 | C18 | 62.9° | 65.0° |
| C12 | N21 | S24 | O22 | 178.0° | 178.9° |
| N21 | C12 | H9 | H10 | 117.9° | 120.0° |
| N21 | C12 | C19 | H11 | 65.0° | 55.0° |
| O23 | S24 | N21 | C18 | 114.5° | 116.1° |
| O23 | S24 | N21 | O22 | 126.4° | 127.8° |
| O23 | S24 | C18 | O22 | 126.6° | 136.7° |
| O23 | S24 | C18 | C2 | 65.6° | 171.6° |
| O23 | S24 | C18 | C1 | 170.0° | 68.3° |
| O23 | S24 | C18 | H1 | 51.6° | 51.6° |
| O23 | S24 | N21 | H8 | 70.2° | 128.9° |
| N21 | S24 | C18 | O22 | 121.1° | 111.6° |
| N21 | S24 | C18 | C2 | 177.9° | 60.0° |
| N21 | S24 | C18 | C1 | 57.7° | 180.0° |
| N21 | S24 | C18 | H1 | 60.7° | 60.0° |
| S24 | N21 | C12 | H9 | 85.1° | 75.0° |
| S24 | N21 | C12 | H10 | 33.6° | 45.0° |
| S24 | C18 | C2 | C1 | 122.7° | 120.0° |
| S24 | C18 | C2 | H1 | 115.9° | 120.0° |
| S24 | C18 | C1 | H1 | 117.0° | 120.0° |
| S24 | C18 | C2 | H2 | 180.0° | 180.0° |
| S24 | C18 | C2 | H3 | 60.0° | 60.0° |
| S24 | C18 | C2 | H4 | 60.0° | 60.0° |
| S24 | C18 | C1 | H5 | 180.0° | 60.0° |
| S24 | C18 | C1 | H6 | 60.0° | 180.0° |
| S24 | C18 | C1 | H7 | 60.0° | 60.0° |
| C18 | S24 | N21 | H8 | 175.2° | 115.0° |
| O22 | S24 | C18 | C2 | 61.0° | 51.6° |
| O22 | S24 | C18 | C1 | 63.4° | 68.4° |
| O22 | S24 | C18 | H1 | 178.1° | 171.7° |
| O22 | S24 | N21 | H8 | 56.1° | 1.1° |
| C2 | C18 | C1 | H1 | 121.3° | 120.0° |
| C18 | C2 | H2 | H3 | 120.0° | 120.0° |
| C18 | C2 | H2 | H4 | 120.0° | 120.0° |
| C18 | C2 | H3 | H4 | 120.0° | 120.0° |
| C2 | C18 | C1 | H5 | 58.3° | 180.0° |
| C2 | C18 | C1 | H6 | 61.7° | 60.0° |
| C2 | C18 | C1 | H7 | 178.3° | 60.1° |
| C1 | C18 | C2 | H2 | 57.3° | 60.0° |
| C1 | C18 | C2 | H3 | 177.3° | 180.0° |
| C1 | C18 | C2 | H4 | 62.8° | 60.0° |
| C18 | C1 | H5 | H6 | 120.0° | 120.0° |
| C18 | C1 | H5 | H7 | 120.0° | 119.9° |
| C18 | C1 | H6 | H7 | 120.0° | 120.0° |
| H1 | C18 | C2 | H2 | 64.1° | 60.0° |
| H1 | C18 | C2 | H3 | 55.9° | 60.0° |
| H1 | C18 | C2 | H4 | 175.8° | 180.0° |
| H1 | C18 | C1 | H5 | 63.0° | 60.0° |
| H1 | C18 | C1 | H6 | 177.0° | 60.0° |
| H1 | C18 | C1 | H7 | 57.0° | 179.9° |
| H2 | C2 | H3 | H4 | 120.0° | 120.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.1° |
| H8 | N21 | C12 | H9 | 153.1° | 105.0° |
| H8 | N21 | C12 | H10 | 88.2° | 135.0° |
| H9 | C12 | C19 | H11 | 55.6° | 65.0° |
| H10 | C12 | C19 | H11 | 174.3° | 175.1° |
| H11 | C19 | C3 | H12 | 57.3° | 180.0° |
| H11 | C19 | C3 | H13 | 62.7° | 60.0° |
| H11 | C19 | C3 | H14 | 177.3° | 60.0° |
| H12 | C3 | H13 | H14 | 120.0° | 120.1° |
| H15 | C10 | C8 | H18 | 9.5° | 0.1° |
| H16 | C11 | C9 | H17 | 0.4° | 0.2° |
| H19 | C6 | C4 | H22 | 2.7° | 0.0° |
| H20 | C7 | C5 | H21 | 6.7° | 0.0° |
