ZOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.56Å | |
| O08 | C04 | doub | 1.21Å | 1.18Å | |
| N29 | N30 | sing | 1.40Å | 1.40Å | Aromatic |
| N29 | C28 | doub | 1.31Å | 1.32Å | Aromatic |
| C02 | N30 | sing | 1.36Å | 1.35Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C04 | C03 | sing | 1.47Å | 1.50Å | |
| C04 | O05 | sing | 1.35Å | 1.42Å | |
| N30 | C11 | sing | 1.38Å | 1.32Å | Aromatic |
| C28 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C03 | C09 | sing | 1.42Å | 1.37Å | Aromatic |
| C06 | O05 | sing | 1.45Å | 1.43Å | |
| C06 | C07 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.34Å | 1.41Å | Aromatic |
| C12 | N13 | sing | 1.41Å | 1.43Å | |
| C09 | N10 | doub | 1.31Å | 1.33Å | Aromatic |
| N13 | C14 | sing | 1.35Å | 1.44Å | |
| C14 | N15 | sing | 1.35Å | 1.44Å | |
| C14 | S27 | doub | 1.71Å | 1.59Å | |
| N15 | C16 | sing | 1.46Å | 1.45Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N23 | S21 | sing | 1.66Å | 1.67Å | |
| C20 | S21 | sing | 1.76Å | 1.82Å | |
| O22 | S21 | doub | 1.42Å | 1.43Å | |
| S21 | O24 | doub | 1.42Å | 1.41Å | |
| C26 | H1 | sing | 1.08Å | 1.08Å | |
| C28 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| N15 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| N23 | H18 | sing | 0.97Å | 1.00Å | |
| N23 | H19 | sing | 0.97Å | 1.00Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N30 | 118.1° | 120.5° |
| C01 | C02 | C03 | 124.8° | 120.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| O08 | C04 | C03 | 115.0° | 120.0° |
| O08 | C04 | O05 | 123.0° | 120.0° |
| N30 | N29 | C28 | 106.3° | 108.9° |
| N29 | N30 | C02 | 128.0° | 132.4° |
| N29 | N30 | C11 | 111.2° | 107.7° |
| N29 | C28 | C12 | 108.7° | 109.0° |
| N29 | C28 | H2 | 125.7° | 125.5° |
| N30 | C02 | C03 | 117.1° | 118.9° |
| C02 | N30 | C11 | 120.7° | 119.9° |
| C02 | C03 | C04 | 116.3° | 120.5° |
| C02 | C03 | C09 | 123.2° | 119.0° |
| C03 | C04 | O05 | 121.9° | 120.0° |
| C04 | C03 | C09 | 120.5° | 120.5° |
| C04 | O05 | C06 | 120.8° | 117.0° |
| N30 | C11 | C12 | 104.8° | 106.8° |
| N30 | C11 | N10 | 122.4° | 120.9° |
| C28 | C12 | C11 | 108.8° | 107.6° |
| C28 | C12 | N13 | 126.6° | 126.3° |
| C12 | C28 | H2 | 125.6° | 125.5° |
| C03 | C09 | N10 | 118.5° | 120.1° |
| C03 | C09 | H11 | 120.8° | 120.0° |
| O05 | C06 | C07 | 111.0° | 109.4° |
| O05 | C06 | H6 | 109.1° | 109.5° |
| O05 | C06 | H7 | 109.1° | 109.5° |
| C07 | C06 | H6 | 109.1° | 109.4° |
| C07 | C06 | H7 | 109.1° | 109.5° |
| C06 | C07 | H8 | 109.5° | 109.5° |
| C06 | C07 | H9 | 109.5° | 109.5° |
| C06 | C07 | H10 | 109.5° | 109.5° |
| C12 | C11 | N10 | 132.7° | 132.4° |
| C11 | C12 | N13 | 124.4° | 126.2° |
| C11 | N10 | C09 | 118.1° | 121.2° |
| C12 | N13 | C14 | 125.6° | 120.0° |
| C12 | N13 | H12 | 117.2° | 120.0° |
| N10 | C09 | H11 | 120.8° | 119.9° |
| N13 | C14 | N15 | 111.1° | 120.0° |
| N13 | C14 | S27 | 124.2° | 120.0° |
| C14 | N13 | H12 | 117.2° | 120.0° |
| N15 | C14 | S27 | 124.7° | 120.0° |
| C14 | N15 | C16 | 123.3° | 120.0° |
| C14 | N15 | H13 | 118.4° | 120.0° |
| N15 | C16 | C17 | 114.1° | 109.5° |
| C16 | N15 | H13 | 118.4° | 120.0° |
| N15 | C16 | H14 | 108.3° | 109.5° |
| N15 | C16 | H15 | 108.3° | 109.5° |
| C16 | C17 | C18 | 121.5° | 120.0° |
| C16 | C17 | C26 | 118.8° | 120.0° |
| C17 | C16 | H14 | 108.3° | 109.5° |
| C17 | C16 | H15 | 108.3° | 109.4° |
| C18 | C17 | C26 | 119.7° | 120.0° |
| C17 | C18 | C19 | 121.1° | 120.0° |
| C17 | C18 | H16 | 119.4° | 120.0° |
| C17 | C26 | C25 | 119.7° | 120.0° |
| C17 | C26 | H1 | 120.1° | 120.1° |
| C18 | C19 | C20 | 118.5° | 120.0° |
| C19 | C18 | H16 | 119.5° | 120.0° |
| C18 | C19 | H17 | 120.7° | 120.0° |
| C26 | C25 | C20 | 120.8° | 120.0° |
| C25 | C26 | H1 | 120.1° | 119.9° |
| C26 | C25 | H20 | 119.6° | 120.0° |
| C19 | C20 | C25 | 120.2° | 120.0° |
| C19 | C20 | S21 | 117.6° | 120.0° |
| C20 | C19 | H17 | 120.7° | 120.0° |
| C25 | C20 | S21 | 122.2° | 120.0° |
| C20 | C25 | H20 | 119.6° | 120.0° |
| N23 | S21 | C20 | 105.7° | 107.2° |
| N23 | S21 | O22 | 107.6° | 106.4° |
| N23 | S21 | O24 | 112.8° | 106.4° |
| S21 | N23 | H18 | 109.5° | 120.0° |
| S21 | N23 | H19 | 109.5° | 120.0° |
| C20 | S21 | O22 | 106.7° | 106.4° |
| C20 | S21 | O24 | 102.4° | 106.4° |
| O22 | S21 | O24 | 120.3° | 123.2° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.4° | 109.4° |
| H8 | C07 | H10 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H18 | N23 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N30 | N29 | 1.2° | 0.0° |
| C01 | C02 | N30 | C03 | 179.7° | 180.0° |
| C01 | C02 | C03 | C04 | 2.1° | 0.1° |
| C01 | C02 | N30 | C11 | 178.8° | 179.7° |
| C01 | C02 | C03 | C09 | 178.7° | 180.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.1° |
| O08 | C04 | C03 | C02 | 30.8° | 7.0° |
| O08 | C04 | C03 | O05 | 176.7° | 180.0° |
| O08 | C04 | C03 | C09 | 150.0° | 172.9° |
| O08 | C04 | O05 | C06 | 30.5° | 0.0° |
| N29 | N30 | C02 | C11 | 179.9° | 179.7° |
| N29 | N30 | C02 | C03 | 179.1° | 180.0° |
| N30 | N29 | C28 | C12 | 2.5° | 0.1° |
| N29 | N30 | C11 | C12 | 1.1° | 0.4° |
| N29 | N30 | C11 | N10 | 179.3° | 179.6° |
| N30 | N29 | C28 | H2 | 177.5° | 179.7° |
| C28 | N29 | N30 | C02 | 179.1° | 180.0° |
| C28 | N29 | N30 | C11 | 0.8° | 0.2° |
| N29 | C28 | C12 | H2 | 180.0° | 179.6° |
| N29 | C28 | C12 | C11 | 3.2° | 0.3° |
| N29 | C28 | C12 | N13 | 178.4° | 179.8° |
| N30 | C02 | C03 | C04 | 178.1° | 180.0° |
| N30 | C02 | C03 | C09 | 1.1° | 0.1° |
| C02 | N30 | C11 | C12 | 179.0° | 179.8° |
| C02 | N30 | C11 | N10 | 0.8° | 0.6° |
| N30 | C02 | C01 | H3 | 90.1° | 95.7° |
| N30 | C02 | C01 | H4 | 149.9° | 144.3° |
| N30 | C02 | C01 | H5 | 29.9° | 24.3° |
| C02 | C03 | C04 | C09 | 179.2° | 179.9° |
| C02 | C03 | C04 | O05 | 145.9° | 173.0° |
| C03 | C02 | N30 | C11 | 1.0° | 0.3° |
| C02 | C03 | C09 | N10 | 0.9° | 0.1° |
| C03 | C02 | C01 | H3 | 90.2° | 84.3° |
| C03 | C02 | C01 | H4 | 29.8° | 35.6° |
| C03 | C02 | C01 | H5 | 149.8° | 155.7° |
| C02 | C03 | C09 | H11 | 179.1° | 180.0° |
| C03 | C04 | O05 | C06 | 146.0° | 180.0° |
| C04 | C03 | C09 | N10 | 178.3° | 180.0° |
| C04 | C03 | C09 | H11 | 1.7° | 0.1° |
| O05 | C04 | C03 | C09 | 33.3° | 7.1° |
| C04 | O05 | C06 | C07 | 162.0° | 180.0° |
| C04 | O05 | C06 | H6 | 41.8° | 60.1° |
| C04 | O05 | C06 | H7 | 77.8° | 60.0° |
| N30 | C11 | C12 | C28 | 2.6° | 0.4° |
| N30 | C11 | C12 | N10 | 177.9° | 179.2° |
| N30 | C11 | C12 | N13 | 177.9° | 179.7° |
| N30 | C11 | N10 | C09 | 0.6° | 0.6° |
| C28 | C12 | C11 | N13 | 175.3° | 179.9° |
| C28 | C12 | C11 | N10 | 179.5° | 179.6° |
| C28 | C12 | N13 | C14 | 118.0° | 26.8° |
| C28 | C12 | N13 | H12 | 62.0° | 153.1° |
| C03 | C09 | N10 | C11 | 0.6° | 0.3° |
| C03 | C09 | N10 | H11 | 180.0° | 180.0° |
| O05 | C06 | C07 | H6 | 120.2° | 119.9° |
| O05 | C06 | C07 | H7 | 120.2° | 120.0° |
| O05 | C06 | H6 | H7 | 119.3° | 120.1° |
| O05 | C06 | C07 | H8 | 180.0° | 60.0° |
| O05 | C06 | C07 | H9 | 60.0° | 60.0° |
| O05 | C06 | C07 | H10 | 60.0° | 180.0° |
| C07 | C06 | H6 | H7 | 119.3° | 120.0° |
| C06 | C07 | H8 | H9 | 120.0° | 120.0° |
| C06 | C07 | H8 | H10 | 120.0° | 120.0° |
| C06 | C07 | H9 | H10 | 120.0° | 120.0° |
| C12 | C11 | N10 | C09 | 178.2° | 179.6° |
| C11 | C12 | N13 | C14 | 67.6° | 153.1° |
| C11 | C12 | C28 | H2 | 176.7° | 179.9° |
| C11 | C12 | N13 | H12 | 112.4° | 27.0° |
| N10 | C11 | C12 | N13 | 4.2° | 0.5° |
| C11 | N10 | C09 | H11 | 179.4° | 179.7° |
| C12 | N13 | C14 | H12 | 180.0° | 179.9° |
| C12 | N13 | C14 | N15 | 176.9° | 174.5° |
| C12 | N13 | C14 | S27 | 4.7° | 5.6° |
| N13 | C12 | C28 | H2 | 1.6° | 0.2° |
| N13 | C14 | N15 | S27 | 178.4° | 179.9° |
| N13 | C14 | N15 | C16 | 177.8° | 180.0° |
| N13 | C14 | N15 | H13 | 2.2° | 0.0° |
| C14 | N15 | C16 | H13 | 180.0° | 180.0° |
| C14 | N15 | C16 | C17 | 100.4° | 180.0° |
| N15 | C14 | N13 | H12 | 3.0° | 5.4° |
| C14 | N15 | C16 | H14 | 138.9° | 60.0° |
| C14 | N15 | C16 | H15 | 20.2° | 60.0° |
| S27 | C14 | N15 | C16 | 3.9° | 0.0° |
| S27 | C14 | N13 | H12 | 175.3° | 174.5° |
| S27 | C14 | N15 | H13 | 176.1° | 180.0° |
| N15 | C16 | C17 | H14 | 120.7° | 120.0° |
| N15 | C16 | C17 | H15 | 120.7° | 120.0° |
| N15 | C16 | C17 | C18 | 96.9° | 90.0° |
| N15 | C16 | C17 | C26 | 83.6° | 90.2° |
| N15 | C16 | H14 | H15 | 117.9° | 120.0° |
| C16 | C17 | C18 | C26 | 179.4° | 179.8° |
| C16 | C17 | C18 | C19 | 179.7° | 179.8° |
| C16 | C17 | C26 | C25 | 178.7° | 179.8° |
| C16 | C17 | C26 | H1 | 1.2° | 0.2° |
| C17 | C16 | N15 | H13 | 79.5° | 0.0° |
| C17 | C16 | H14 | H15 | 117.9° | 120.0° |
| C16 | C17 | C18 | H16 | 0.3° | 0.3° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C18 | C17 | C26 | C25 | 0.7° | 0.0° |
| C17 | C18 | C19 | C20 | 1.7° | 0.0° |
| C18 | C17 | C26 | H1 | 179.3° | 180.0° |
| C18 | C17 | C16 | H14 | 23.7° | 150.0° |
| C18 | C17 | C16 | H15 | 142.4° | 30.0° |
| C17 | C18 | C19 | H17 | 178.3° | 180.0° |
| C26 | C17 | C18 | C19 | 0.9° | 0.0° |
| C17 | C26 | C25 | H1 | 180.0° | 179.9° |
| C17 | C26 | C25 | C20 | 1.4° | 0.0° |
| C26 | C17 | C16 | H14 | 155.7° | 29.8° |
| C26 | C17 | C16 | H15 | 37.0° | 149.8° |
| C26 | C17 | C18 | H16 | 179.1° | 179.9° |
| C17 | C26 | C25 | H20 | 178.6° | 179.9° |
| C18 | C19 | C20 | H17 | 180.0° | 179.9° |
| C18 | C19 | C20 | C25 | 1.0° | 0.1° |
| C18 | C19 | C20 | S21 | 176.5° | 180.0° |
| C26 | C25 | C20 | C19 | 0.5° | 0.1° |
| C26 | C25 | C20 | H20 | 180.0° | 179.9° |
| C26 | C25 | C20 | S21 | 177.9° | 180.0° |
| C19 | C20 | C25 | S21 | 177.3° | 179.9° |
| C19 | C20 | S21 | N23 | 41.8° | 90.0° |
| C19 | C20 | S21 | O22 | 156.2° | 23.5° |
| C19 | C20 | S21 | O24 | 76.5° | 156.4° |
| C20 | C19 | C18 | H16 | 178.3° | 180.0° |
| C19 | C20 | C25 | H20 | 179.5° | 180.0° |
| C25 | C20 | S21 | N23 | 140.8° | 90.1° |
| C25 | C20 | S21 | O22 | 26.4° | 156.4° |
| C25 | C20 | S21 | O24 | 100.9° | 23.5° |
| C20 | C25 | C26 | H1 | 178.6° | 179.9° |
| C25 | C20 | C19 | H17 | 179.0° | 180.0° |
| N23 | S21 | C20 | O22 | 114.4° | 113.5° |
| N23 | S21 | C20 | O24 | 118.3° | 113.6° |
| N23 | S21 | O22 | O24 | 131.0° | 123.0° |
| S21 | N23 | H18 | H19 | 120.0° | 180.0° |
| C20 | S21 | O22 | O24 | 115.9° | 122.9° |
| S21 | C20 | C19 | H17 | 3.5° | 0.1° |
| C20 | S21 | N23 | H18 | 180.0° | 150.0° |
| C20 | S21 | N23 | H19 | 60.0° | 30.0° |
| S21 | C20 | C25 | H20 | 2.1° | 0.1° |
| O22 | S21 | N23 | H18 | 66.3° | 96.5° |
| O22 | S21 | N23 | H19 | 53.8° | 83.5° |
| O24 | S21 | N23 | H18 | 68.8° | 36.5° |
| O24 | S21 | N23 | H19 | 171.2° | 143.5° |
| H1 | C26 | C25 | H20 | 1.4° | 0.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C06 | C07 | H8 | 59.8° | 180.0° |
| H6 | C06 | C07 | H9 | 179.8° | 60.0° |
| H6 | C06 | C07 | H10 | 60.3° | 60.0° |
| H7 | C06 | C07 | H8 | 59.8° | 60.0° |
| H7 | C06 | C07 | H9 | 60.3° | 180.0° |
| H7 | C06 | C07 | H10 | 179.8° | 60.0° |
| H8 | C07 | H9 | H10 | 120.0° | 120.0° |
| H13 | N15 | C16 | H14 | 41.1° | 120.0° |
| H13 | N15 | C16 | H15 | 159.8° | 120.0° |
| H16 | C18 | C19 | H17 | 1.7° | 0.1° |
