A1CDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.34Å | 1.37Å | Aromatic |
| C09 | O10 | sing | 1.35Å | 1.33Å | Aromatic |
| C08 | N07 | sing | 1.34Å | 1.34Å | Aromatic |
| O10 | C06 | sing | 1.34Å | 1.34Å | Aromatic |
| N07 | C06 | doub | 1.30Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C04 | N03 | sing | 1.47Å | 1.44Å | |
| C05 | C11 | sing | 1.51Å | 1.53Å | |
| C02 | N03 | sing | 1.35Å | 1.44Å | |
| C02 | C17 | sing | 1.48Å | 1.48Å | |
| N27 | C17 | sing | 1.39Å | 1.44Å | |
| N27 | S24 | sing | 1.67Å | 1.56Å | |
| C17 | N18 | doub | 1.29Å | 1.54Å | |
| O26 | S24 | doub | 1.42Å | 1.45Å | |
| C11 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| S24 | O25 | doub | 1.42Å | 1.46Å | |
| S24 | C20 | sing | 1.78Å | 1.70Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N18 | C19 | sing | 1.37Å | 1.55Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | S21 | sing | 1.69Å | 1.62Å | Aromatic |
| C19 | C23 | sing | 1.44Å | 1.53Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| S21 | C22 | sing | 1.76Å | 1.62Å | Aromatic |
| C23 | C22 | doub | 1.33Å | 1.42Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| N03 | H13 | sing | 0.97Å | 1.00Å | |
| N27 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | O10 | 107.9° | 107.1° |
| C09 | C08 | N07 | 107.0° | 107.7° |
| C09 | C08 | H7 | 126.5° | 126.1° |
| C08 | C09 | H8 | 126.1° | 126.4° |
| C09 | O10 | C06 | 109.1° | 107.8° |
| O10 | C09 | H8 | 126.1° | 126.5° |
| C08 | N07 | C06 | 108.2° | 108.7° |
| N07 | C08 | H7 | 126.5° | 126.2° |
| O10 | C06 | N07 | 107.8° | 108.8° |
| O10 | C06 | C05 | 127.4° | 125.6° |
| N07 | C06 | C05 | 124.8° | 125.6° |
| C06 | C05 | C04 | 104.7° | 109.5° |
| C06 | C05 | C11 | 113.1° | 109.5° |
| C06 | C05 | H6 | 109.1° | 109.5° |
| O01 | C02 | N03 | 125.7° | 120.0° |
| O01 | C02 | C17 | 118.8° | 120.0° |
| C05 | C04 | N03 | 110.8° | 109.4° |
| C04 | C05 | C11 | 111.5° | 109.4° |
| C05 | C04 | H4 | 109.2° | 109.5° |
| C05 | C04 | H5 | 109.1° | 109.5° |
| C04 | C05 | H6 | 109.2° | 109.5° |
| C04 | N03 | C02 | 119.3° | 120.0° |
| N03 | C04 | H4 | 109.1° | 109.4° |
| N03 | C04 | H5 | 109.1° | 109.4° |
| C04 | N03 | H13 | 120.3° | 120.0° |
| C05 | C11 | C16 | 120.8° | 120.0° |
| C05 | C11 | C12 | 119.3° | 120.0° |
| C11 | C05 | H6 | 109.1° | 109.5° |
| N03 | C02 | C17 | 115.2° | 120.0° |
| C02 | N03 | H13 | 120.4° | 120.0° |
| C02 | C17 | N27 | 116.5° | 117.1° |
| C02 | C17 | N18 | 118.5° | 117.1° |
| C17 | N27 | S24 | 117.2° | 117.1° |
| N27 | C17 | N18 | 125.0° | 125.8° |
| C17 | N27 | H14 | 121.4° | 121.4° |
| N27 | S24 | O26 | 110.7° | 107.2° |
| N27 | S24 | O25 | 98.0° | 107.2° |
| N27 | S24 | C20 | 117.9° | 102.0° |
| S24 | N27 | H14 | 121.4° | 121.5° |
| C17 | N18 | C19 | 119.5° | 124.9° |
| O26 | S24 | O25 | 112.1° | 123.9° |
| O26 | S24 | C20 | 114.8° | 107.2° |
| C16 | C11 | C12 | 119.9° | 120.0° |
| C11 | C16 | C15 | 119.9° | 120.0° |
| C11 | C16 | H11 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | H9 | 119.9° | 120.0° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C16 | C15 | H2 | 119.9° | 119.9° |
| C15 | C16 | H11 | 120.0° | 120.0° |
| O25 | S24 | C20 | 101.5° | 107.3° |
| S24 | C20 | C19 | 119.7° | 120.0° |
| S24 | C20 | S21 | 132.1° | 128.4° |
| C12 | C13 | C14 | 119.6° | 119.9° |
| C12 | C13 | H1 | 120.2° | 120.0° |
| C13 | C12 | H9 | 120.0° | 120.0° |
| N18 | C19 | C20 | 120.1° | 121.3° |
| N18 | C19 | C23 | 128.3° | 127.1° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C14 | C15 | H2 | 119.8° | 120.0° |
| C15 | C14 | H10 | 119.9° | 120.0° |
| C19 | C20 | S21 | 108.1° | 111.6° |
| C20 | C19 | C23 | 111.5° | 111.6° |
| C20 | S21 | C22 | 102.2° | 92.4° |
| C19 | C23 | C22 | 109.4° | 113.8° |
| C19 | C23 | H12 | 125.3° | 123.1° |
| C14 | C13 | H1 | 120.2° | 120.0° |
| C13 | C14 | H10 | 119.9° | 120.0° |
| S21 | C22 | C23 | 108.7° | 110.6° |
| S21 | C22 | H3 | 125.7° | 124.7° |
| C23 | C22 | H3 | 125.7° | 124.7° |
| C22 | C23 | H12 | 125.3° | 123.1° |
| H4 | C04 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | O10 | H8 | 180.0° | 179.9° |
| C09 | C08 | N07 | H7 | 180.0° | 179.8° |
| C08 | C09 | O10 | C06 | 0.4° | 0.1° |
| C09 | C08 | N07 | C06 | 0.7° | 0.2° |
| O10 | C09 | C08 | N07 | 0.2° | 0.0° |
| C09 | O10 | C06 | N07 | 0.8° | 0.2° |
| C09 | O10 | C06 | C05 | 178.7° | 180.0° |
| O10 | C09 | C08 | H7 | 179.9° | 179.8° |
| C08 | N07 | C06 | O10 | 0.9° | 0.3° |
| C08 | N07 | C06 | C05 | 178.9° | 180.0° |
| N07 | C08 | C09 | H8 | 179.8° | 179.9° |
| O10 | C06 | N07 | C05 | 178.0° | 179.8° |
| O10 | C06 | C05 | C04 | 134.3° | 59.7° |
| O10 | C06 | C05 | C11 | 104.1° | 60.2° |
| O10 | C06 | C05 | H6 | 17.5° | 179.7° |
| C06 | O10 | C09 | H8 | 179.6° | 179.8° |
| N07 | C06 | C05 | C04 | 43.3° | 120.1° |
| N07 | C06 | C05 | C11 | 78.3° | 120.0° |
| N07 | C06 | C05 | H6 | 160.1° | 0.0° |
| C06 | N07 | C08 | H7 | 179.4° | 180.0° |
| C06 | C05 | C04 | C11 | 122.7° | 120.0° |
| C06 | C05 | C04 | H6 | 116.8° | 120.1° |
| C06 | C05 | C04 | N03 | 172.1° | 65.0° |
| C06 | C05 | C11 | H6 | 121.6° | 120.0° |
| C06 | C05 | C11 | C16 | 32.2° | 120.0° |
| C06 | C05 | C11 | C12 | 147.8° | 60.8° |
| C06 | C05 | C04 | H4 | 51.9° | 175.0° |
| C06 | C05 | C04 | H5 | 67.7° | 54.9° |
| O01 | C02 | N03 | C04 | 4.5° | 0.0° |
| O01 | C02 | N03 | C17 | 173.6° | 180.0° |
| O01 | C02 | C17 | N27 | 8.5° | 0.2° |
| O01 | C02 | C17 | N18 | 173.8° | 179.9° |
| O01 | C02 | N03 | H13 | 175.5° | 180.0° |
| C05 | C04 | N03 | H4 | 120.2° | 120.0° |
| C05 | C04 | N03 | H5 | 120.2° | 120.0° |
| C04 | C05 | C11 | H6 | 120.7° | 120.0° |
| C05 | C04 | N03 | C02 | 86.7° | 180.0° |
| C04 | C05 | C11 | C16 | 85.6° | 120.0° |
| C04 | C05 | C11 | C12 | 94.5° | 59.1° |
| C05 | C04 | H4 | H5 | 119.4° | 120.1° |
| C05 | C04 | N03 | H13 | 93.3° | 0.0° |
| N03 | C04 | C05 | C11 | 49.5° | 175.0° |
| C04 | N03 | C02 | H13 | 180.0° | 180.0° |
| C04 | N03 | C02 | C17 | 178.1° | 180.0° |
| N03 | C04 | H4 | H5 | 119.4° | 120.0° |
| N03 | C04 | C05 | H6 | 71.1° | 55.0° |
| C05 | C11 | C16 | C12 | 179.9° | 179.1° |
| C05 | C11 | C16 | C15 | 179.7° | 180.0° |
| C05 | C11 | C12 | C13 | 179.5° | 179.7° |
| C11 | C05 | C04 | H4 | 70.7° | 55.0° |
| C11 | C05 | C04 | H5 | 169.7° | 65.1° |
| C05 | C11 | C12 | H9 | 0.5° | 0.3° |
| C05 | C11 | C16 | H11 | 0.3° | 0.0° |
| N03 | C02 | C17 | N27 | 165.6° | 179.8° |
| N03 | C02 | C17 | N18 | 12.2° | 0.0° |
| C02 | N03 | C04 | H4 | 153.1° | 60.0° |
| C02 | N03 | C04 | H5 | 33.5° | 60.0° |
| C02 | C17 | N27 | N18 | 177.6° | 179.8° |
| C02 | C17 | N27 | S24 | 177.5° | 152.3° |
| C02 | C17 | N18 | C19 | 178.3° | 178.2° |
| C17 | C02 | N03 | H13 | 1.9° | 0.0° |
| C02 | C17 | N27 | H14 | 2.5° | 27.7° |
| C17 | N27 | S24 | H14 | 180.0° | 180.0° |
| C17 | N27 | S24 | O26 | 143.6° | 144.8° |
| C17 | N27 | S24 | O25 | 99.1° | 80.3° |
| C17 | N27 | S24 | C20 | 8.6° | 32.3° |
| N27 | C17 | N18 | C19 | 0.8° | 2.1° |
| S24 | N27 | C17 | N18 | 5.0° | 27.9° |
| N27 | S24 | O26 | O25 | 108.3° | 125.5° |
| N27 | S24 | O26 | C20 | 136.5° | 108.8° |
| N27 | S24 | O25 | C20 | 120.7° | 108.9° |
| N27 | S24 | C20 | C19 | 8.9° | 20.5° |
| N27 | S24 | C20 | S21 | 174.6° | 160.1° |
| C17 | N18 | C19 | C20 | 0.9° | 12.6° |
| C17 | N18 | C19 | C23 | 179.0° | 167.5° |
| N18 | C17 | N27 | H14 | 175.0° | 152.1° |
| O26 | S24 | O25 | C20 | 123.0° | 125.6° |
| O26 | S24 | C20 | C19 | 142.1° | 132.9° |
| O26 | S24 | C20 | S21 | 41.4° | 47.6° |
| O26 | S24 | N27 | H14 | 36.4° | 35.2° |
| C11 | C16 | C15 | H11 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.6° | 0.6° |
| C11 | C16 | C15 | C14 | 0.3° | 0.5° |
| C11 | C16 | C15 | H2 | 179.7° | 179.4° |
| C16 | C11 | C05 | H6 | 153.8° | 0.0° |
| C16 | C11 | C12 | H9 | 179.4° | 179.5° |
| C12 | C11 | C16 | C15 | 0.4° | 0.8° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H1 | 179.8° | 179.7° |
| C12 | C11 | C05 | H6 | 26.1° | 179.1° |
| C12 | C11 | C16 | H11 | 179.6° | 179.2° |
| C16 | C15 | C14 | H2 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | H10 | 179.3° | 179.9° |
| O25 | S24 | C20 | C19 | 96.7° | 92.0° |
| O25 | S24 | C20 | S21 | 79.8° | 87.4° |
| O25 | S24 | N27 | H14 | 80.9° | 99.8° |
| S24 | C20 | C19 | N18 | 4.9° | 0.4° |
| S24 | C20 | C19 | S21 | 177.3° | 179.5° |
| S24 | C20 | C19 | C23 | 176.7° | 179.5° |
| S24 | C20 | S21 | C22 | 174.9° | 179.5° |
| C20 | S24 | N27 | H14 | 171.4° | 147.6° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | H10 | 179.6° | 179.7° |
| N18 | C19 | C20 | C23 | 178.4° | 179.9° |
| N18 | C19 | C20 | S21 | 177.9° | 179.9° |
| N18 | C19 | C23 | C22 | 179.4° | 179.9° |
| N18 | C19 | C23 | H12 | 0.5° | 0.2° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 179.6° | 180.0° |
| C14 | C15 | C16 | H11 | 179.8° | 179.5° |
| C19 | C20 | S21 | C22 | 1.8° | 0.0° |
| C20 | C19 | C23 | C22 | 1.1° | 0.0° |
| C20 | C19 | C23 | H12 | 178.8° | 179.9° |
| S21 | C20 | C19 | C23 | 0.6° | 0.0° |
| C20 | S21 | C22 | C23 | 2.5° | 0.1° |
| C20 | S21 | C22 | H3 | 177.5° | 180.0° |
| C19 | C23 | C22 | S21 | 2.3° | 0.0° |
| C19 | C23 | C22 | H12 | 180.0° | 179.9° |
| C19 | C23 | C22 | H3 | 177.7° | 180.0° |
| C13 | C14 | C15 | H2 | 179.4° | 180.0° |
| C14 | C13 | C12 | H9 | 179.8° | 180.0° |
| S21 | C22 | C23 | H3 | 180.0° | 179.9° |
| S21 | C22 | C23 | H12 | 177.6° | 180.0° |
| H1 | C13 | C12 | H9 | 0.2° | 0.2° |
| H1 | C13 | C14 | H10 | 0.4° | 0.1° |
| H2 | C15 | C14 | H10 | 0.7° | 0.0° |
| H2 | C15 | C16 | H11 | 0.2° | 0.6° |
| H3 | C22 | C23 | H12 | 2.3° | 0.1° |
| H4 | C04 | C05 | H6 | 168.7° | 64.9° |
| H4 | C04 | N03 | H13 | 26.9° | 120.0° |
| H5 | C04 | C05 | H6 | 49.1° | 175.0° |
| H5 | C04 | N03 | H13 | 146.5° | 120.0° |
| H7 | C08 | C09 | H8 | 0.1° | 0.3° |
