403
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.57Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | O21 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | N4 | sing | 1.35Å | 1.42Å | |
| C2 | O10 | doub | 1.21Å | 1.27Å | |
| C3 | C6 | sing | 1.51Å | 1.54Å | |
| C3 | O22 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | C11 | sing | 1.47Å | 1.49Å | |
| N4 | C12 | sing | 1.47Å | 1.47Å | |
| N5 | C13 | sing | 1.47Å | 1.50Å | |
| N5 | C14 | sing | 1.47Å | 1.50Å | |
| N5 | C151 | sing | 1.40Å | 1.47Å | |
| C6 | O17 | doub | 1.21Å | 1.22Å | |
| C6 | N20 | sing | 1.35Å | 1.38Å | |
| S8 | C9 | sing | 1.76Å | 1.76Å | Aromatic |
| S8 | C15 | sing | 1.76Å | 1.78Å | Aromatic |
| C9 | C18 | doub | 1.33Å | 1.40Å | Aromatic |
| C9 | C23 | sing | 1.51Å | 1.52Å | |
| C11 | C14 | sing | 1.53Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C19 | doub | 1.33Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N20 | C25 | sing | 1.47Å | 1.45Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C23 | C25 | sing | 1.53Å | 1.51Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C181 | C151 | doub | 1.39Å | 1.54Å | Aromatic |
| C151 | C191 | sing | 1.39Å | 1.54Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.54Å | Aromatic |
| C17 | C181 | sing | 1.38Å | 1.54Å | Aromatic |
| C191 | C20 | doub | 1.38Å | 1.54Å | Aromatic |
| C16 | C20 | sing | 1.38Å | 1.54Å | Aromatic |
| C191 | CL1 | sing | 1.74Å | 1.77Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C181 | H231 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 105.6° | 109.5° |
| C2 | C1 | O21 | 106.6° | 109.4° |
| C2 | C1 | H1 | 114.8° | 109.5° |
| C1 | C2 | N4 | 114.5° | 120.0° |
| C1 | C2 | O10 | 121.1° | 120.0° |
| C3 | C1 | O21 | 112.5° | 109.4° |
| C3 | C1 | H1 | 109.1° | 109.5° |
| C1 | C3 | C6 | 110.7° | 109.5° |
| C1 | C3 | O22 | 107.0° | 109.5° |
| C1 | C3 | H3 | 112.4° | 109.4° |
| O21 | C1 | H1 | 108.3° | 109.5° |
| C1 | O21 | HO21 | 109.5° | 114.1° |
| N4 | C2 | O10 | 124.2° | 120.0° |
| C2 | N4 | C11 | 123.7° | 120.9° |
| C2 | N4 | C12 | 116.0° | 120.9° |
| C6 | C3 | O22 | 115.0° | 109.5° |
| C6 | C3 | H3 | 103.9° | 109.5° |
| C3 | C6 | O17 | 120.8° | 120.0° |
| C3 | C6 | N20 | 115.4° | 120.0° |
| O22 | C3 | H3 | 107.9° | 109.5° |
| C3 | O22 | HO22 | 109.5° | 114.0° |
| C11 | N4 | C12 | 110.0° | 118.3° |
| N4 | C11 | C14 | 108.0° | 108.5° |
| N4 | C11 | H11 | 110.0° | 109.6° |
| N4 | C11 | H11A | 110.0° | 109.6° |
| N4 | C12 | C13 | 105.9° | 108.5° |
| N4 | C12 | H12 | 110.7° | 109.7° |
| N4 | C12 | H12A | 110.7° | 109.7° |
| C13 | N5 | C14 | 112.1° | 111.1° |
| C13 | N5 | C151 | 108.6° | 111.0° |
| N5 | C13 | C12 | 112.3° | 109.3° |
| N5 | C13 | H13 | 108.6° | 109.4° |
| N5 | C13 | H13A | 108.5° | 109.5° |
| C14 | N5 | C151 | 108.6° | 110.9° |
| N5 | C14 | C11 | 110.8° | 109.4° |
| N5 | C14 | H14 | 109.0° | 109.5° |
| N5 | C14 | H14A | 109.0° | 109.5° |
| N5 | C151 | C181 | 87.6° | 120.1° |
| N5 | C151 | C191 | 142.6° | 120.1° |
| O17 | C6 | N20 | 123.6° | 120.0° |
| C6 | N20 | C25 | 124.2° | 120.0° |
| C6 | N20 | HN20 | 117.9° | 120.0° |
| C9 | S8 | C15 | 91.1° | 91.0° |
| S8 | C9 | C18 | 112.2° | 109.5° |
| S8 | C9 | C23 | 120.9° | 125.2° |
| S8 | C15 | C19 | 110.8° | 109.6° |
| S8 | C15 | H15 | 124.6° | 125.2° |
| C18 | C9 | C23 | 126.9° | 125.2° |
| C9 | C18 | C19 | 112.2° | 115.0° |
| C9 | C18 | H18 | 123.9° | 122.5° |
| C9 | C23 | C25 | 113.5° | 109.5° |
| C9 | C23 | H23 | 108.2° | 109.5° |
| C9 | C23 | H23A | 108.1° | 109.5° |
| C14 | C11 | H11 | 110.0° | 109.7° |
| C14 | C11 | H11A | 110.0° | 109.6° |
| C11 | C14 | H14 | 109.0° | 109.7° |
| C11 | C14 | H14A | 109.0° | 109.3° |
| H11 | C11 | H11A | 109.0° | 109.8° |
| C13 | C12 | H12 | 110.7° | 109.6° |
| C13 | C12 | H12A | 110.7° | 109.6° |
| C12 | C13 | H13 | 108.5° | 109.4° |
| C12 | C13 | H13A | 108.5° | 109.7° |
| H12 | C12 | H12A | 108.2° | 109.7° |
| H13 | C13 | H13A | 110.4° | 109.6° |
| H14 | C14 | H14A | 109.9° | 109.5° |
| C19 | C15 | H15 | 124.6° | 125.2° |
| C15 | C19 | C18 | 113.7° | 114.9° |
| C15 | C19 | H19 | 123.2° | 122.6° |
| C19 | C18 | H18 | 123.9° | 122.5° |
| C18 | C19 | H19 | 123.1° | 122.5° |
| C25 | N20 | HN20 | 117.9° | 120.0° |
| N20 | C25 | C23 | 108.0° | 109.5° |
| N20 | C25 | H25 | 110.0° | 109.5° |
| N20 | C25 | H25A | 110.0° | 109.5° |
| C25 | C23 | H23 | 108.1° | 109.5° |
| C25 | C23 | H23A | 108.2° | 109.5° |
| C23 | C25 | H25 | 110.0° | 109.4° |
| C23 | C25 | H25A | 110.0° | 109.5° |
| H23 | C23 | H23A | 110.7° | 109.4° |
| H25 | C25 | H25A | 109.0° | 109.5° |
| C181 | C151 | C191 | 120.0° | 119.9° |
| C151 | C181 | C17 | 120.0° | 119.9° |
| C151 | C181 | H231 | 120.0° | 120.1° |
| C151 | C191 | C20 | 120.0° | 119.9° |
| C151 | C191 | CL1 | 120.0° | 120.0° |
| C16 | C17 | C181 | 120.0° | 120.1° |
| C17 | C16 | C20 | 119.9° | 120.1° |
| C17 | C16 | H21 | 120.0° | 119.9° |
| C16 | C17 | H22 | 120.0° | 119.9° |
| C181 | C17 | H22 | 120.0° | 120.0° |
| C17 | C181 | H231 | 120.0° | 120.0° |
| C191 | C20 | C16 | 120.0° | 120.1° |
| C20 | C191 | CL1 | 120.0° | 120.0° |
| C191 | C20 | H24 | 120.0° | 120.0° |
| C20 | C16 | H21 | 120.0° | 120.0° |
| C16 | C20 | H24 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | O21 | 115.9° | 120.0° |
| C2 | C1 | C3 | H1 | 124.0° | 120.1° |
| C2 | C1 | O21 | H1 | 124.0° | 120.0° |
| C1 | C2 | N4 | O10 | 175.5° | 180.0° |
| C2 | C1 | C3 | C6 | 167.7° | 177.6° |
| C2 | C1 | C3 | O22 | 66.4° | 57.6° |
| C2 | C1 | C3 | H3 | 51.9° | 62.4° |
| C1 | C2 | N4 | C11 | 28.1° | 174.7° |
| C1 | C2 | N4 | C12 | 169.7° | 5.0° |
| C2 | C1 | O21 | HO21 | 5.6° | 60.0° |
| C3 | C1 | O21 | H1 | 120.7° | 120.0° |
| C3 | C1 | C2 | N4 | 68.5° | 70.6° |
| C3 | C1 | C2 | O10 | 107.1° | 109.4° |
| C1 | C3 | C6 | O22 | 121.3° | 120.0° |
| C1 | C3 | C6 | H3 | 120.9° | 120.0° |
| C1 | C3 | O22 | H3 | 121.2° | 119.9° |
| C1 | C3 | C6 | O17 | 80.4° | 115.1° |
| C1 | C3 | C6 | N20 | 94.8° | 65.1° |
| C3 | C1 | O21 | HO21 | 109.7° | 60.0° |
| C1 | C3 | O22 | HO22 | 180.0° | 60.1° |
| O21 | C1 | C2 | N4 | 171.7° | 169.4° |
| O21 | C1 | C2 | O10 | 12.7° | 10.6° |
| O21 | C1 | C3 | C6 | 76.5° | 57.7° |
| O21 | C1 | C3 | O22 | 49.5° | 62.4° |
| O21 | C1 | C3 | H3 | 167.8° | 177.7° |
| H1 | C1 | C2 | N4 | 51.8° | 49.4° |
| H1 | C1 | C2 | O10 | 132.6° | 130.6° |
| H1 | C1 | C3 | C6 | 43.7° | 62.3° |
| H1 | C1 | C3 | O22 | 169.6° | 177.6° |
| H1 | C1 | C3 | H3 | 72.0° | 57.7° |
| H1 | C1 | O21 | HO21 | 129.6° | 180.0° |
| C2 | N4 | C11 | C12 | 143.5° | 179.7° |
| C2 | N4 | C11 | C14 | 150.2° | 128.8° |
| C2 | N4 | C11 | H11 | 30.2° | 111.5° |
| C2 | N4 | C11 | H11A | 89.8° | 9.1° |
| C2 | N4 | C12 | C13 | 146.8° | 128.8° |
| C2 | N4 | C12 | H12 | 93.2° | 9.1° |
| C2 | N4 | C12 | H12A | 26.8° | 111.5° |
| O10 | C2 | N4 | C11 | 156.4° | 5.3° |
| O10 | C2 | N4 | C12 | 14.9° | 175.0° |
| C6 | C3 | O22 | H3 | 115.4° | 120.1° |
| C3 | C6 | O17 | N20 | 174.8° | 179.9° |
| C3 | C6 | N20 | C25 | 154.1° | 180.0° |
| C3 | C6 | N20 | HN20 | 25.9° | 0.1° |
| C6 | C3 | O22 | HO22 | 56.6° | 59.9° |
| O22 | C3 | C6 | O17 | 158.3° | 4.9° |
| O22 | C3 | C6 | N20 | 26.6° | 174.9° |
| H3 | C3 | C6 | O17 | 40.5° | 125.0° |
| H3 | C3 | C6 | N20 | 144.3° | 54.9° |
| H3 | C3 | O22 | HO22 | 58.8° | 180.0° |
| N4 | C11 | C14 | N5 | 56.2° | 53.9° |
| N4 | C11 | C14 | H11 | 120.0° | 119.7° |
| N4 | C11 | C14 | H11A | 120.0° | 119.7° |
| N4 | C11 | H11 | H11A | 120.6° | 120.5° |
| C11 | N4 | C12 | C13 | 66.6° | 51.0° |
| C11 | N4 | C12 | H12 | 53.4° | 170.7° |
| C11 | N4 | C12 | H12A | 173.4° | 68.8° |
| N4 | C11 | C14 | H14 | 176.2° | 66.2° |
| N4 | C11 | C14 | H14A | 63.8° | 173.8° |
| N4 | C12 | C13 | N5 | 59.0° | 53.8° |
| C12 | N4 | C11 | C14 | 66.3° | 51.0° |
| C12 | N4 | C11 | H11 | 173.7° | 68.8° |
| C12 | N4 | C11 | H11A | 53.7° | 170.6° |
| N4 | C12 | C13 | H12 | 120.0° | 119.8° |
| N4 | C12 | C13 | H12A | 120.0° | 119.7° |
| N4 | C12 | H12 | H12A | 121.5° | 120.5° |
| N4 | C12 | C13 | H13 | 61.0° | 173.6° |
| N4 | C12 | C13 | H13A | 179.0° | 66.2° |
| C13 | N5 | C14 | C151 | 120.0° | 124.0° |
| C13 | N5 | C14 | C11 | 50.3° | 63.4° |
| N5 | C13 | C12 | H13 | 120.0° | 119.8° |
| N5 | C13 | C12 | H13A | 120.0° | 120.0° |
| N5 | C13 | C12 | H12 | 61.0° | 173.6° |
| N5 | C13 | C12 | H12A | 179.0° | 65.9° |
| N5 | C13 | H13 | H13A | 118.9° | 120.0° |
| C13 | N5 | C14 | H14 | 170.3° | 56.9° |
| C13 | N5 | C14 | H14A | 69.7° | 176.9° |
| C13 | N5 | C151 | C181 | 169.1° | 59.8° |
| C13 | N5 | C151 | C191 | 50.6° | 120.0° |
| N5 | C14 | C11 | H14 | 120.0° | 120.1° |
| N5 | C14 | C11 | H14A | 120.0° | 119.9° |
| N5 | C14 | C11 | H11 | 176.2° | 65.8° |
| N5 | C14 | C11 | H11A | 63.8° | 173.6° |
| C14 | N5 | C13 | C12 | 52.5° | 63.3° |
| C14 | N5 | C13 | H13 | 67.5° | 176.9° |
| C14 | N5 | C13 | H13A | 172.5° | 56.8° |
| N5 | C14 | H14 | H14A | 119.4° | 120.1° |
| C14 | N5 | C151 | C181 | 47.0° | 64.3° |
| C14 | N5 | C151 | C191 | 172.7° | 116.0° |
| C151 | N5 | C14 | C11 | 69.7° | 172.7° |
| C151 | N5 | C13 | C12 | 67.5° | 172.8° |
| C151 | N5 | C13 | H13 | 172.5° | 53.0° |
| C151 | N5 | C13 | H13A | 52.5° | 67.1° |
| C151 | N5 | C14 | H14 | 50.3° | 67.1° |
| C151 | N5 | C14 | H14A | 170.3° | 53.0° |
| N5 | C151 | C181 | C191 | 153.4° | 179.8° |
| N5 | C151 | C181 | C17 | 153.4° | 180.0° |
| N5 | C151 | C191 | C20 | 132.5° | 180.0° |
| N5 | C151 | C191 | CL1 | 47.5° | 0.0° |
| N5 | C151 | C181 | H231 | 26.6° | 0.1° |
| O17 | C6 | N20 | C25 | 20.9° | 0.1° |
| O17 | C6 | N20 | HN20 | 159.0° | 180.0° |
| C6 | N20 | C25 | HN20 | 180.0° | 179.9° |
| C6 | N20 | C25 | C23 | 112.9° | 179.9° |
| C6 | N20 | C25 | H25 | 127.1° | 60.1° |
| C6 | N20 | C25 | H25A | 7.1° | 59.9° |
| S8 | C9 | C18 | C23 | 178.8° | 180.0° |
| C9 | S8 | C15 | C19 | 0.3° | 0.0° |
| C9 | S8 | C15 | H15 | 179.7° | 180.0° |
| S8 | C9 | C18 | C19 | 0.0° | 0.0° |
| S8 | C9 | C18 | H18 | 180.0° | 180.0° |
| S8 | C9 | C23 | C25 | 66.4° | 90.0° |
| S8 | C9 | C23 | H23 | 53.6° | 30.0° |
| S8 | C9 | C23 | H23A | 173.6° | 150.0° |
| C15 | S8 | C9 | C18 | 0.2° | 0.0° |
| C15 | S8 | C9 | C23 | 178.7° | 180.0° |
| S8 | C15 | C19 | H15 | 180.0° | 180.0° |
| S8 | C15 | C19 | C18 | 0.4° | 0.0° |
| S8 | C15 | C19 | H19 | 179.6° | 180.0° |
| C9 | C18 | C19 | C15 | 0.3° | 0.1° |
| C9 | C18 | C19 | H18 | 180.0° | 179.9° |
| C9 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C9 | C23 | C25 | 114.9° | 90.0° |
| C18 | C9 | C23 | H23 | 125.1° | 150.0° |
| C18 | C9 | C23 | H23A | 5.1° | 30.0° |
| C23 | C9 | C18 | C19 | 178.8° | 180.0° |
| C23 | C9 | C18 | H18 | 1.2° | 0.0° |
| C9 | C23 | C25 | N20 | 71.4° | 180.0° |
| C9 | C23 | C25 | H23 | 120.0° | 120.0° |
| C9 | C23 | C25 | H23A | 120.0° | 120.0° |
| C9 | C23 | H23 | H23A | 118.3° | 120.0° |
| C9 | C23 | C25 | H25 | 48.6° | 60.0° |
| C9 | C23 | C25 | H25A | 168.6° | 60.0° |
| C14 | C11 | H11 | H11A | 120.6° | 120.5° |
| C11 | C14 | H14 | H14A | 119.5° | 119.9° |
| H11 | C11 | C14 | H14 | 63.8° | 174.1° |
| H11 | C11 | C14 | H14A | 56.2° | 54.1° |
| H11A | C11 | C14 | H14 | 56.2° | 53.5° |
| H11A | C11 | C14 | H14A | 176.2° | 66.5° |
| C13 | C12 | H12 | H12A | 121.5° | 120.4° |
| C12 | C13 | H13 | H13A | 118.9° | 120.2° |
| H12 | C12 | C13 | H13 | 179.0° | 66.6° |
| H12 | C12 | C13 | H13A | 59.0° | 53.5° |
| H12A | C12 | C13 | H13 | 59.0° | 53.9° |
| H12A | C12 | C13 | H13A | 61.0° | 174.0° |
| C15 | C19 | C18 | H19 | 180.0° | 180.0° |
| C15 | C19 | C18 | H18 | 179.7° | 180.0° |
| H15 | C15 | C19 | C18 | 179.6° | 180.0° |
| H15 | C15 | C19 | H19 | 0.4° | 0.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.0° |
| N20 | C25 | C23 | H25 | 120.0° | 120.0° |
| N20 | C25 | C23 | H25A | 120.0° | 120.0° |
| N20 | C25 | C23 | H23 | 48.6° | 59.9° |
| N20 | C25 | C23 | H23A | 168.6° | 60.0° |
| N20 | C25 | H25 | H25A | 120.6° | 120.0° |
| HN20 | N20 | C25 | C23 | 67.0° | 0.1° |
| HN20 | N20 | C25 | H25 | 52.9° | 120.0° |
| HN20 | N20 | C25 | H25A | 173.0° | 119.9° |
| C25 | C23 | H23 | H23A | 118.4° | 120.0° |
| C23 | C25 | H25 | H25A | 120.6° | 120.0° |
| H23 | C23 | C25 | H25 | 168.6° | 60.0° |
| H23 | C23 | C25 | H25A | 71.4° | 180.0° |
| H23A | C23 | C25 | H25 | 71.4° | 180.0° |
| H23A | C23 | C25 | H25A | 48.6° | 60.0° |
| C151 | C181 | C17 | C16 | 0.0° | 0.0° |
| C151 | C181 | C17 | H231 | 180.0° | 179.9° |
| C181 | C151 | C191 | C20 | NaN° | 0.2° |
| C181 | C151 | C191 | CL1 | 180.0° | 179.8° |
| C151 | C181 | C17 | H22 | 180.0° | 179.8° |
| C191 | C151 | C181 | C17 | 0.0° | 0.2° |
| C151 | C191 | C20 | CL1 | 180.0° | 180.0° |
| C151 | C191 | C20 | C16 | 0.0° | 0.0° |
| C191 | C151 | C181 | H231 | 180.0° | 179.7° |
| C151 | C191 | C20 | H24 | 180.0° | 179.8° |
| C16 | C17 | C181 | H22 | 180.0° | 179.8° |
| C17 | C16 | C20 | C191 | 0.0° | 0.2° |
| C17 | C16 | C20 | H21 | 180.0° | 179.8° |
| C16 | C17 | C181 | H231 | 180.0° | 180.0° |
| C17 | C16 | C20 | H24 | 180.0° | 180.0° |
| C181 | C17 | C16 | C20 | 0.0° | 0.3° |
| C181 | C17 | C16 | H21 | 180.0° | 180.0° |
| C191 | C20 | C16 | H24 | 180.0° | 179.8° |
| C191 | C20 | C16 | H21 | 180.0° | 180.0° |
| C16 | C20 | C191 | CL1 | 180.0° | 180.0° |
| C20 | C16 | C17 | H22 | 180.0° | 180.0° |
| CL1 | C191 | C20 | H24 | 0.0° | 0.2° |
| H21 | C16 | C17 | H22 | 0.0° | 0.2° |
| H21 | C16 | C20 | H24 | 0.0° | 0.2° |
| H22 | C17 | C181 | H231 | 0.0° | 0.3° |
