NZU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.46Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | N2 | sing | 1.36Å | 1.32Å | Aromatic |
| N2 | N6 | sing | 1.40Å | 1.36Å | Aromatic |
| N10 | C3 | doub | 1.33Å | 1.29Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.37Å | Aromatic |
| C7 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | N6 | doub | 1.30Å | 1.27Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N8 | C7 | sing | 1.33Å | 1.29Å | Aromatic |
| N21 | C7 | sing | 1.38Å | 1.36Å | |
| N8 | C9 | doub | 1.33Å | 1.29Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.45Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.28Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | C16 | sing | 1.46Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.41Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| N18 | C17 | sing | 1.34Å | 1.28Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N19 | N18 | sing | 1.40Å | 1.37Å | Aromatic |
| C22 | N21 | sing | 1.47Å | 1.45Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | S25 | sing | 1.81Å | 1.81Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C28 | S25 | sing | 1.81Å | 1.79Å | |
| O27 | S25 | doub | 1.42Å | 1.39Å | |
| S25 | O26 | doub | 1.42Å | 1.38Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H1A | 109.4° | 109.5° |
| N2 | C1 | H1B | 109.5° | 109.5° |
| C1 | N2 | C3 | 125.2° | 125.9° |
| C1 | N2 | N6 | 125.9° | 125.9° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | N2 | N6 | 108.9° | 108.2° |
| N2 | C3 | N10 | 133.8° | 134.5° |
| N2 | C3 | C4 | 107.1° | 106.6° |
| N2 | N6 | C5 | 108.9° | 109.7° |
| N10 | C3 | C4 | 119.0° | 118.9° |
| C3 | N10 | C9 | 120.5° | 120.6° |
| C3 | C4 | C7 | 118.1° | 118.4° |
| C3 | C4 | C5 | 106.0° | 107.0° |
| C7 | C4 | C5 | 135.9° | 134.6° |
| C4 | C7 | N8 | 118.3° | 118.5° |
| C4 | C7 | N21 | 121.6° | 120.7° |
| C4 | C5 | N6 | 109.1° | 108.5° |
| C4 | C5 | H5 | 125.5° | 125.7° |
| N6 | C5 | H5 | 125.5° | 125.7° |
| N8 | C7 | N21 | 120.0° | 120.8° |
| C7 | N8 | C9 | 120.6° | 121.1° |
| C7 | N21 | C22 | 122.7° | 120.0° |
| C7 | N21 | HN21 | 105.3° | 120.1° |
| N8 | C9 | C11 | 119.2° | 118.8° |
| N8 | C9 | N10 | 123.3° | 122.4° |
| C11 | C9 | N10 | 117.5° | 118.7° |
| C9 | C11 | C12 | 119.9° | 120.7° |
| C9 | C11 | C16 | 120.4° | 120.7° |
| C12 | C11 | C16 | 119.7° | 118.5° |
| C11 | C12 | C13 | 120.4° | 121.3° |
| C11 | C12 | H12 | 119.8° | 119.3° |
| C11 | C16 | C15 | 119.0° | 118.3° |
| C11 | C16 | C17 | 133.8° | 135.1° |
| C13 | C12 | H12 | 119.8° | 119.4° |
| C12 | C13 | C14 | 120.6° | 122.7° |
| C12 | C13 | H13 | 119.7° | 118.7° |
| C14 | C13 | H13 | 119.7° | 118.7° |
| C13 | C14 | C15 | 119.8° | 120.5° |
| C13 | C14 | H14 | 120.1° | 119.7° |
| C15 | C14 | H14 | 120.1° | 119.8° |
| C14 | C15 | N19 | 133.4° | 134.7° |
| C14 | C15 | C16 | 120.4° | 118.6° |
| N19 | C15 | C16 | 106.3° | 106.7° |
| C15 | N19 | N18 | 108.6° | 108.9° |
| C15 | C16 | C17 | 107.2° | 106.6° |
| C16 | C17 | N18 | 108.5° | 107.9° |
| C16 | C17 | H17 | 125.7° | 126.0° |
| N18 | C17 | H17 | 125.8° | 126.0° |
| C17 | N18 | N19 | 109.5° | 109.9° |
| C17 | N18 | HN18 | 125.3° | 125.1° |
| N19 | N18 | HN18 | 125.2° | 125.0° |
| C22 | N21 | HN21 | 105.3° | 120.0° |
| N21 | C22 | C23 | 108.4° | 109.5° |
| N21 | C22 | H22 | 109.8° | 109.5° |
| N21 | C22 | H22A | 109.8° | 109.5° |
| C23 | C22 | H22 | 109.8° | 109.4° |
| C23 | C22 | H22A | 109.8° | 109.5° |
| C22 | C23 | C24 | 111.0° | 109.5° |
| C22 | C23 | H23 | 108.9° | 109.5° |
| C22 | C23 | H23A | 109.0° | 109.5° |
| H22 | C22 | H22A | 109.1° | 109.5° |
| C24 | C23 | H23 | 109.0° | 109.5° |
| C24 | C23 | H23A | 108.9° | 109.4° |
| C23 | C24 | S25 | 113.4° | 109.5° |
| C23 | C24 | H24 | 108.2° | 109.5° |
| C23 | C24 | H24A | 108.2° | 109.4° |
| H23 | C23 | H23A | 110.0° | 109.4° |
| S25 | C24 | H24 | 108.2° | 109.5° |
| S25 | C24 | H24A | 108.2° | 109.5° |
| C24 | S25 | C28 | 100.3° | 101.9° |
| C24 | S25 | O27 | 109.8° | 108.6° |
| C24 | S25 | O26 | 109.4° | 108.6° |
| H24 | C24 | H24A | 110.8° | 109.5° |
| C28 | S25 | O27 | 109.6° | 108.6° |
| C28 | S25 | O26 | 109.8° | 108.6° |
| S25 | C28 | H28 | 109.5° | 109.5° |
| S25 | C28 | H28A | 109.5° | 109.5° |
| S25 | C28 | H28B | 109.4° | 109.5° |
| O27 | S25 | O26 | 116.7° | 119.2° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.4° |
| H28A | C28 | H28B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | H1 | H1A | 120.0° | 120.0° |
| N2 | C1 | H1 | H1B | 120.0° | 120.0° |
| N2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | N2 | C3 | N6 | 179.6° | 179.7° |
| C1 | N2 | C3 | N10 | 0.4° | 0.1° |
| C1 | N2 | C3 | C4 | 180.0° | 180.0° |
| C1 | N2 | N6 | C5 | 179.5° | 179.8° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | N2 | C3 | 179.6° | 89.7° |
| H1 | C1 | N2 | N6 | 0.0° | 90.0° |
| H1A | C1 | N2 | C3 | 59.6° | 30.3° |
| H1A | C1 | N2 | N6 | 120.0° | 150.1° |
| H1B | C1 | N2 | C3 | 60.4° | 150.3° |
| H1B | C1 | N2 | N6 | 120.0° | 30.1° |
| N2 | C3 | N10 | C4 | 179.6° | 179.9° |
| N2 | C3 | C4 | C7 | 179.8° | 180.0° |
| N2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | N2 | N6 | C5 | 0.9° | 0.5° |
| N2 | C3 | N10 | C9 | 180.0° | 180.0° |
| N6 | N2 | C3 | N10 | 179.3° | 179.8° |
| N6 | N2 | C3 | C4 | 0.4° | 0.3° |
| N2 | N6 | C5 | C4 | 1.1° | 0.5° |
| N2 | N6 | C5 | H5 | 179.0° | 179.8° |
| N10 | C3 | C4 | C7 | 0.5° | 0.0° |
| N10 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | N10 | C9 | N8 | 0.3° | 0.1° |
| C3 | N10 | C9 | C11 | 179.2° | 180.0° |
| C3 | C4 | C7 | C5 | 179.4° | 179.9° |
| C3 | C4 | C5 | N6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C3 | C4 | C7 | N8 | 0.4° | 0.0° |
| C3 | C4 | C7 | N21 | 178.8° | 180.0° |
| C4 | C3 | N10 | C9 | 0.4° | 0.1° |
| C7 | C4 | C5 | N6 | 179.7° | 179.7° |
| C7 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | C7 | N8 | N21 | 179.2° | 180.0° |
| C4 | C7 | N8 | C9 | 0.3° | 0.0° |
| C4 | C7 | N21 | C22 | 166.7° | 180.0° |
| C4 | C7 | N21 | HN21 | 46.7° | 0.0° |
| C4 | C5 | N6 | H5 | 180.0° | 179.7° |
| C5 | C4 | C7 | N8 | 179.9° | 180.0° |
| C5 | C4 | C7 | N21 | 0.7° | 0.1° |
| C7 | N8 | C9 | C11 | 179.1° | 180.0° |
| C7 | N8 | C9 | N10 | 0.2° | 0.0° |
| N8 | C7 | N21 | C22 | 14.1° | 0.0° |
| N8 | C7 | N21 | HN21 | 134.1° | 179.9° |
| N21 | C7 | N8 | C9 | 178.9° | 180.0° |
| C7 | N21 | C22 | HN21 | 120.0° | 180.0° |
| C7 | N21 | C22 | C23 | 156.1° | 180.0° |
| C7 | N21 | C22 | H22 | 36.1° | 60.1° |
| C7 | N21 | C22 | H22A | 83.9° | 60.0° |
| N8 | C9 | C11 | N10 | 179.0° | 180.0° |
| N8 | C9 | C11 | C12 | 9.9° | 179.7° |
| N8 | C9 | C11 | C16 | 172.0° | 0.0° |
| C9 | C11 | C12 | C16 | 178.1° | 179.8° |
| C9 | C11 | C12 | C13 | 179.4° | 180.0° |
| C9 | C11 | C12 | H12 | 0.6° | 0.0° |
| C9 | C11 | C16 | C15 | 179.2° | 179.7° |
| C9 | C11 | C16 | C17 | 1.3° | 0.0° |
| N10 | C9 | C11 | C12 | 169.1° | 0.3° |
| N10 | C9 | C11 | C16 | 9.0° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C12 | C13 | H13 | 179.4° | 180.0° |
| C12 | C11 | C16 | C15 | 1.2° | 0.5° |
| C12 | C11 | C16 | C17 | 179.4° | 179.8° |
| C16 | C11 | C12 | C13 | 1.3° | 0.3° |
| C16 | C11 | C12 | H12 | 178.7° | 179.8° |
| C11 | C16 | C15 | C14 | 0.3° | 0.4° |
| C11 | C16 | C15 | N19 | 179.6° | 179.6° |
| C11 | C16 | C15 | C17 | 179.6° | 179.8° |
| C11 | C16 | C17 | N18 | 179.7° | 180.0° |
| C11 | C16 | C17 | H17 | 0.2° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| H12 | C12 | C13 | C14 | 179.4° | 179.9° |
| H12 | C12 | C13 | H13 | 0.6° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | N19 | 179.7° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.2° |
| H13 | C13 | C14 | C15 | 179.7° | 180.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| C14 | C15 | N19 | C16 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 179.9° | 179.8° |
| C14 | C15 | N19 | N18 | 179.9° | 179.4° |
| H14 | C14 | C15 | N19 | 0.3° | 0.1° |
| H14 | C14 | C15 | C16 | 179.6° | 179.8° |
| N19 | C15 | C16 | C17 | 0.0° | 0.2° |
| C15 | N19 | N18 | C17 | 0.4° | 0.7° |
| C15 | N19 | N18 | HN18 | 179.6° | 179.9° |
| C15 | C16 | C17 | N18 | 0.2° | 0.3° |
| C15 | C16 | C17 | H17 | 179.8° | 179.8° |
| C16 | C15 | N19 | N18 | 0.2° | 0.5° |
| C16 | C17 | N18 | H17 | 180.0° | 179.9° |
| C16 | C17 | N18 | N19 | 0.4° | 0.6° |
| C16 | C17 | N18 | HN18 | 179.6° | 180.0° |
| C17 | N18 | N19 | HN18 | 180.0° | 179.4° |
| H17 | C17 | N18 | N19 | 179.6° | 179.5° |
| H17 | C17 | N18 | HN18 | 0.4° | 0.1° |
| N21 | C22 | C23 | H22 | 120.0° | 120.0° |
| N21 | C22 | C23 | H22A | 120.0° | 120.0° |
| N21 | C22 | H22 | H22A | 120.4° | 120.0° |
| N21 | C22 | C23 | C24 | 90.0° | 180.0° |
| N21 | C22 | C23 | H23 | 149.9° | 60.0° |
| N21 | C22 | C23 | H23A | 29.9° | 60.0° |
| HN21 | N21 | C22 | C23 | 83.9° | 0.0° |
| HN21 | N21 | C22 | H22 | 156.1° | 120.0° |
| HN21 | N21 | C22 | H22A | 36.1° | 120.0° |
| C23 | C22 | H22 | H22A | 120.4° | 120.0° |
| C22 | C23 | C24 | H23 | 120.0° | 120.0° |
| C22 | C23 | C24 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23A | 119.4° | 120.0° |
| C22 | C23 | C24 | S25 | 167.1° | 180.0° |
| C22 | C23 | C24 | H24 | 72.9° | 60.0° |
| C22 | C23 | C24 | H24A | 47.1° | 60.0° |
| H22 | C22 | C23 | C24 | 30.0° | 60.0° |
| H22 | C22 | C23 | H23 | 90.1° | 180.0° |
| H22 | C22 | C23 | H23A | 149.9° | 60.0° |
| H22A | C22 | C23 | C24 | 150.0° | 60.0° |
| H22A | C22 | C23 | H23 | 29.9° | 60.0° |
| H22A | C22 | C23 | H23A | 90.1° | 180.0° |
| C24 | C23 | H23 | H23A | 119.4° | 119.9° |
| C23 | C24 | S25 | H24 | 120.0° | 120.0° |
| C23 | C24 | S25 | H24A | 120.0° | 120.0° |
| C23 | C24 | H24 | H24A | 118.4° | 120.0° |
| C23 | C24 | S25 | C28 | 30.0° | 180.0° |
| C23 | C24 | S25 | O27 | 145.3° | 65.5° |
| C23 | C24 | S25 | O26 | 85.4° | 65.5° |
| H23 | C23 | C24 | S25 | 47.1° | 59.9° |
| H23 | C23 | C24 | H24 | 167.1° | 179.9° |
| H23 | C23 | C24 | H24A | 72.8° | 60.1° |
| H23A | C23 | C24 | S25 | 72.9° | 60.0° |
| H23A | C23 | C24 | H24 | 47.1° | 60.0° |
| H23A | C23 | C24 | H24A | 167.1° | 180.0° |
| S25 | C24 | H24 | H24A | 118.4° | 120.0° |
| C24 | S25 | C28 | O27 | 115.5° | 114.5° |
| C24 | S25 | C28 | O26 | 115.1° | 114.5° |
| C24 | S25 | O27 | O26 | 125.2° | 125.0° |
| C24 | S25 | C28 | H28 | 180.0° | 60.0° |
| C24 | S25 | C28 | H28A | 60.0° | 180.0° |
| C24 | S25 | C28 | H28B | 60.0° | 59.9° |
| H24 | C24 | S25 | C28 | 150.0° | 60.0° |
| H24 | C24 | S25 | O27 | 94.7° | 54.5° |
| H24 | C24 | S25 | O26 | 34.6° | 174.5° |
| H24A | C24 | S25 | C28 | 90.0° | 60.0° |
| H24A | C24 | S25 | O27 | 25.3° | 174.5° |
| H24A | C24 | S25 | O26 | 154.6° | 54.5° |
| C28 | S25 | O27 | O26 | 125.5° | 125.0° |
| S25 | C28 | H28 | H28A | 120.0° | 120.0° |
| S25 | C28 | H28 | H28B | 120.0° | 119.9° |
| S25 | C28 | H28A | H28B | 120.0° | 120.0° |
| O27 | S25 | C28 | H28 | 64.5° | 174.5° |
| O27 | S25 | C28 | H28A | 55.5° | 65.5° |
| O27 | S25 | C28 | H28B | 175.5° | 54.6° |
| O26 | S25 | C28 | H28 | 64.9° | 54.5° |
| O26 | S25 | C28 | H28A | 175.1° | 65.5° |
| O26 | S25 | C28 | H28B | 55.1° | 174.4° |
| H28 | C28 | H28A | H28B | 120.0° | 119.9° |
