A1CZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.36Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.36Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.41Å | 1.43Å | Aromatic |
| C29 | C30 | doub | 1.40Å | 1.43Å | Aromatic |
| C25 | C30 | sing | 1.42Å | 1.36Å | Aromatic |
| C25 | C24 | sing | 1.41Å | 1.43Å | Aromatic |
| C30 | C21 | sing | 1.46Å | 1.43Å | Aromatic |
| C24 | C23 | doub | 1.36Å | 1.39Å | Aromatic |
| O20 | C19 | doub | 1.22Å | 1.18Å | |
| C21 | C19 | sing | 1.47Å | 1.53Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | N18 | sing | 1.35Å | 1.46Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N18 | C15 | sing | 1.40Å | 1.46Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| O10 | S09 | doub | 1.42Å | 1.46Å | |
| C12 | S09 | sing | 1.76Å | 1.82Å | |
| C12 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| O11 | S09 | doub | 1.42Å | 1.46Å | |
| S09 | N08 | sing | 1.66Å | 1.71Å | |
| N08 | C06 | sing | 1.39Å | 1.46Å | |
| S07 | C06 | sing | 1.77Å | 1.63Å | Aromatic |
| S07 | C03 | sing | 1.77Å | 1.64Å | Aromatic |
| C06 | N05 | doub | 1.30Å | 1.36Å | Aromatic |
| N05 | N04 | sing | 1.26Å | 1.48Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C03 | N04 | doub | 1.29Å | 1.36Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| N08 | H17 | sing | 0.97Å | 1.00Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C27 | C26 | 120.0° | 121.1° |
| C27 | C28 | C29 | 120.1° | 120.9° |
| C27 | C28 | H6 | 120.0° | 119.6° |
| C28 | C27 | H15 | 120.0° | 119.5° |
| C27 | C26 | C25 | 120.0° | 119.6° |
| C27 | C26 | H5 | 120.0° | 120.2° |
| C26 | C27 | H15 | 120.0° | 119.5° |
| C28 | C29 | C30 | 120.2° | 119.6° |
| C29 | C28 | H6 | 120.0° | 119.6° |
| C28 | C29 | H16 | 119.9° | 120.2° |
| C26 | C25 | C30 | 120.2° | 119.2° |
| C26 | C25 | C24 | 119.6° | 121.3° |
| C25 | C26 | H5 | 120.0° | 120.2° |
| C29 | C30 | C25 | 119.5° | 119.6° |
| C29 | C30 | C21 | 120.9° | 121.6° |
| C30 | C29 | H16 | 119.9° | 120.2° |
| C30 | C25 | C24 | 120.2° | 119.5° |
| C25 | C30 | C21 | 119.6° | 118.8° |
| C25 | C24 | C23 | 120.1° | 120.6° |
| C25 | C24 | H4 | 120.0° | 119.7° |
| C30 | C21 | C19 | 121.2° | 120.6° |
| C30 | C21 | C22 | 120.0° | 118.6° |
| C24 | C23 | C22 | 119.9° | 121.8° |
| C23 | C24 | H4 | 120.0° | 119.7° |
| C24 | C23 | H14 | 120.1° | 119.1° |
| O20 | C19 | C21 | 120.1° | 120.0° |
| O20 | C19 | N18 | 121.5° | 120.0° |
| C19 | C21 | C22 | 118.8° | 120.7° |
| C21 | C19 | N18 | 118.4° | 120.0° |
| C21 | C22 | C23 | 120.2° | 120.6° |
| C21 | C22 | H3 | 119.9° | 119.7° |
| C23 | C22 | H3 | 119.9° | 119.7° |
| C22 | C23 | H14 | 120.0° | 119.1° |
| C19 | N18 | C15 | 122.7° | 120.0° |
| C19 | N18 | H18 | 118.6° | 120.0° |
| C13 | C14 | C15 | 120.2° | 119.9° |
| C14 | C13 | C12 | 119.9° | 120.1° |
| C14 | C13 | H1 | 120.1° | 120.0° |
| C13 | C14 | H12 | 119.9° | 120.0° |
| C14 | C15 | N18 | 121.5° | 120.1° |
| C14 | C15 | C16 | 119.7° | 119.9° |
| C15 | C14 | H12 | 119.9° | 120.1° |
| N18 | C15 | C16 | 118.7° | 120.1° |
| C15 | N18 | H18 | 118.7° | 120.0° |
| C13 | C12 | S09 | 120.3° | 119.9° |
| C13 | C12 | C17 | 120.0° | 120.1° |
| C12 | C13 | H1 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C15 | C16 | H13 | 119.9° | 120.0° |
| O10 | S09 | C12 | 110.8° | 106.4° |
| O10 | S09 | O11 | 101.1° | 123.1° |
| O10 | S09 | N08 | 110.8° | 106.4° |
| S09 | C12 | C17 | 119.7° | 119.9° |
| C12 | S09 | O11 | 111.9° | 106.4° |
| C12 | S09 | N08 | 109.8° | 107.2° |
| C12 | C17 | C16 | 120.1° | 120.1° |
| C12 | C17 | H2 | 119.9° | 120.0° |
| C16 | C17 | H2 | 120.0° | 119.9° |
| C17 | C16 | H13 | 120.0° | 120.1° |
| O11 | S09 | N08 | 112.1° | 106.4° |
| S09 | N08 | C06 | 121.2° | 120.0° |
| S09 | N08 | H17 | 106.5° | 120.0° |
| N08 | C06 | S07 | 125.8° | 126.2° |
| N08 | C06 | N05 | 124.4° | 126.2° |
| C06 | N08 | H17 | 106.5° | 120.0° |
| C06 | S07 | C03 | 98.0° | 88.9° |
| S07 | C06 | N05 | 109.9° | 107.7° |
| S07 | C03 | C02 | 125.5° | 126.1° |
| S07 | C03 | N04 | 109.9° | 107.9° |
| C06 | N05 | N04 | 111.1° | 117.7° |
| N05 | N04 | C03 | 111.1° | 117.9° |
| C01 | C02 | C03 | 113.0° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| C02 | C01 | H9 | 109.5° | 109.4° |
| C01 | C02 | H10 | 108.6° | 109.5° |
| C01 | C02 | H11 | 108.6° | 109.5° |
| C02 | C03 | N04 | 124.6° | 126.1° |
| C03 | C02 | H10 | 108.6° | 109.4° |
| C03 | C02 | H11 | 108.6° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.6° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.4° | 109.4° |
| H10 | C02 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | C26 | H15 | 180.0° | 179.9° |
| C27 | C28 | C29 | H6 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.0° | 0.1° |
| C27 | C28 | C29 | C30 | 0.1° | 0.1° |
| C28 | C27 | C26 | H5 | 180.0° | 179.9° |
| C27 | C28 | C29 | H16 | 179.9° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.1° |
| C27 | C26 | C25 | H5 | 180.0° | 180.0° |
| C27 | C26 | C25 | C30 | 0.1° | 0.0° |
| C27 | C26 | C25 | C24 | 180.0° | 180.0° |
| C26 | C27 | C28 | H6 | 180.0° | 180.0° |
| C28 | C29 | C30 | H16 | 180.0° | 179.9° |
| C28 | C29 | C30 | C25 | 0.1° | 0.1° |
| C28 | C29 | C30 | C21 | 179.8° | 180.0° |
| C29 | C28 | C27 | H15 | 180.0° | 180.0° |
| C26 | C25 | C30 | C29 | 0.1° | 0.0° |
| C26 | C25 | C30 | C24 | 180.0° | 180.0° |
| C26 | C25 | C30 | C21 | 179.9° | 180.0° |
| C26 | C25 | C24 | C23 | 180.0° | 179.8° |
| C26 | C25 | C24 | H4 | 0.1° | 0.0° |
| C25 | C26 | C27 | H15 | 180.0° | 180.0° |
| C29 | C30 | C25 | C21 | 180.0° | 179.9° |
| C29 | C30 | C25 | C24 | 179.9° | 180.0° |
| C29 | C30 | C21 | C19 | 0.3° | 0.0° |
| C29 | C30 | C21 | C22 | 179.8° | 179.8° |
| C30 | C29 | C28 | H6 | 179.9° | 180.0° |
| C30 | C25 | C24 | C23 | 0.0° | 0.2° |
| C25 | C30 | C21 | C19 | 179.8° | 180.0° |
| C25 | C30 | C21 | C22 | 0.2° | 0.3° |
| C30 | C25 | C24 | H4 | 180.0° | 180.0° |
| C30 | C25 | C26 | H5 | 179.9° | 180.0° |
| C25 | C30 | C29 | H16 | 179.8° | 180.0° |
| C24 | C25 | C30 | C21 | 0.1° | 0.1° |
| C25 | C24 | C23 | H4 | 180.0° | 179.8° |
| C25 | C24 | C23 | C22 | 0.0° | 0.2° |
| C24 | C25 | C26 | H5 | 0.0° | 0.0° |
| C25 | C24 | C23 | H14 | 180.0° | 179.8° |
| C30 | C21 | C19 | O20 | 51.0° | 6.0° |
| C30 | C21 | C19 | C22 | 179.5° | 179.7° |
| C30 | C21 | C22 | C23 | 0.3° | 0.2° |
| C30 | C21 | C19 | N18 | 129.2° | 173.9° |
| C30 | C21 | C22 | H3 | 179.8° | 179.8° |
| C21 | C30 | C29 | H16 | 0.2° | 0.1° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C24 | C23 | C22 | H14 | 180.0° | 180.0° |
| C24 | C23 | C22 | H3 | 179.9° | 179.9° |
| O20 | C19 | C21 | N18 | 179.8° | 180.0° |
| O20 | C19 | C21 | C22 | 129.5° | 174.2° |
| O20 | C19 | N18 | C15 | 0.2° | 5.3° |
| O20 | C19 | N18 | H18 | 179.7° | 174.7° |
| C19 | C21 | C22 | C23 | 179.8° | 180.0° |
| C21 | C19 | N18 | C15 | 180.0° | 174.7° |
| C19 | C21 | C22 | H3 | 0.2° | 0.1° |
| C21 | C19 | N18 | H18 | 0.0° | 5.3° |
| C21 | C22 | C23 | H3 | 180.0° | 179.9° |
| C22 | C21 | C19 | N18 | 50.3° | 5.8° |
| C21 | C22 | C23 | H14 | 179.9° | 180.0° |
| C22 | C23 | C24 | H4 | 180.0° | 180.0° |
| C19 | N18 | C15 | C14 | 40.3° | 33.5° |
| C19 | N18 | C15 | H18 | 180.0° | 180.0° |
| C19 | N18 | C15 | C16 | 140.5° | 146.9° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | N18 | 179.7° | 179.7° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.6° | 0.1° |
| C14 | C13 | C12 | S09 | 179.8° | 179.7° |
| C14 | C13 | C12 | C17 | 0.1° | 0.3° |
| C14 | C15 | N18 | C16 | 179.2° | 179.6° |
| C15 | C14 | C13 | C12 | 0.4° | 0.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.4° |
| C15 | C14 | C13 | H1 | 179.6° | 179.8° |
| C14 | C15 | C16 | H13 | 179.5° | 180.0° |
| C14 | C15 | N18 | H18 | 139.7° | 146.5° |
| N18 | C15 | C16 | C17 | 179.7° | 180.0° |
| N18 | C15 | C14 | H12 | 0.3° | 0.4° |
| N18 | C15 | C16 | H13 | 0.3° | 0.4° |
| C13 | C12 | S09 | O10 | 0.8° | 156.5° |
| C13 | C12 | S09 | C17 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.0° | 0.6° |
| C13 | C12 | S09 | O11 | 112.8° | 23.6° |
| C13 | C12 | S09 | N08 | 122.0° | 90.0° |
| C13 | C12 | C17 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | H12 | 179.6° | 179.9° |
| C15 | C16 | C17 | C12 | 0.2° | 0.6° |
| C15 | C16 | C17 | H13 | 180.0° | 179.7° |
| C15 | C16 | C17 | H2 | 179.8° | 179.9° |
| C16 | C15 | C14 | H12 | 179.4° | 180.0° |
| C16 | C15 | N18 | H18 | 39.5° | 33.1° |
| O10 | S09 | C12 | O11 | 112.0° | 132.9° |
| O10 | S09 | C12 | N08 | 122.8° | 113.5° |
| O10 | S09 | C12 | C17 | 179.3° | 23.5° |
| O10 | S09 | O11 | N08 | 118.1° | 122.9° |
| O10 | S09 | N08 | C06 | 149.3° | 48.6° |
| O10 | S09 | N08 | H17 | 89.0° | 131.4° |
| S09 | C12 | C17 | C16 | 180.0° | 179.4° |
| C12 | S09 | O11 | N08 | 123.9° | 114.1° |
| C12 | S09 | N08 | C06 | 87.9° | 65.0° |
| S09 | C12 | C13 | H1 | 0.1° | 0.0° |
| S09 | C12 | C17 | H2 | 0.1° | 0.0° |
| C12 | S09 | N08 | H17 | 33.8° | 115.0° |
| C12 | C17 | C16 | H2 | 180.0° | 179.5° |
| C17 | C12 | S09 | O11 | 67.3° | 156.5° |
| C17 | C12 | S09 | N08 | 57.9° | 90.0° |
| C17 | C12 | C13 | H1 | 179.9° | 180.0° |
| C12 | C17 | C16 | H13 | 179.8° | 179.7° |
| O11 | S09 | N08 | C06 | 37.2° | 178.5° |
| O11 | S09 | N08 | H17 | 158.8° | 1.5° |
| S09 | N08 | C06 | H17 | 121.6° | 180.0° |
| S09 | N08 | C06 | S07 | 1.0° | 179.7° |
| S09 | N08 | C06 | N05 | 179.0° | 0.0° |
| N08 | C06 | S07 | N05 | 180.0° | 179.8° |
| N08 | C06 | S07 | C03 | 179.8° | 179.9° |
| N08 | C06 | N05 | N04 | 179.9° | 180.0° |
| S07 | C06 | N05 | N04 | 0.1° | 0.2° |
| C06 | S07 | C03 | C02 | 179.5° | 179.9° |
| C06 | S07 | C03 | N04 | 0.4° | 0.3° |
| S07 | C06 | N08 | H17 | 120.7° | 0.3° |
| C03 | S07 | C06 | N05 | 0.2° | 0.3° |
| S07 | C03 | N04 | N05 | 0.5° | 0.2° |
| S07 | C03 | C02 | C01 | 39.8° | 90.2° |
| S07 | C03 | C02 | N04 | 178.9° | 179.8° |
| S07 | C03 | C02 | H10 | 80.7° | 149.7° |
| S07 | C03 | C02 | H11 | 160.4° | 29.8° |
| C06 | N05 | N04 | C03 | 0.4° | 0.0° |
| N05 | C06 | N08 | H17 | 59.3° | 180.0° |
| N05 | N04 | C03 | C02 | 179.6° | 180.0° |
| C01 | C02 | C03 | H10 | 120.5° | 120.0° |
| C01 | C02 | C03 | H11 | 120.5° | 120.0° |
| C01 | C02 | C03 | N04 | 141.2° | 90.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 119.9° |
| C01 | C02 | H10 | H11 | 118.4° | 120.1° |
| C03 | C02 | C01 | H7 | 180.0° | 59.9° |
| C03 | C02 | C01 | H8 | 60.0° | 180.0° |
| C03 | C02 | C01 | H9 | 60.0° | 60.0° |
| C03 | C02 | H10 | H11 | 118.4° | 119.9° |
| N04 | C03 | C02 | H10 | 98.3° | 30.0° |
| N04 | C03 | C02 | H11 | 20.7° | 150.0° |
| H1 | C13 | C14 | H12 | 0.4° | 0.3° |
| H2 | C17 | C16 | H13 | 0.2° | 0.3° |
| H3 | C22 | C23 | H14 | 0.1° | 0.0° |
| H4 | C24 | C23 | H14 | 0.0° | 0.0° |
| H5 | C26 | C27 | H15 | 0.0° | 0.0° |
| H6 | C28 | C27 | H15 | 0.0° | 0.0° |
| H6 | C28 | C29 | H16 | 0.1° | 0.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H7 | C01 | C02 | H10 | 59.4° | 179.9° |
| H7 | C01 | C02 | H11 | 59.5° | 60.0° |
| H8 | C01 | C02 | H10 | 60.6° | 60.0° |
| H8 | C01 | C02 | H11 | 179.5° | 60.1° |
| H9 | C01 | C02 | H10 | 179.5° | 59.9° |
| H9 | C01 | C02 | H11 | 60.6° | 180.0° |
