NZ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.50Å | |
| C02 | N06 | sing | 1.47Å | 1.44Å | |
| C02 | C03 | sing | 1.51Å | 1.51Å | |
| O05 | C03 | doub | 1.21Å | 1.26Å | |
| O15 | S13 | doub | 1.42Å | 1.44Å | |
| O16 | S13 | doub | 1.42Å | 1.44Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| N06 | S13 | sing | 1.66Å | 1.64Å | |
| N06 | C07 | sing | 1.40Å | 1.43Å | |
| C03 | O04 | sing | 1.34Å | 1.26Å | |
| S13 | C14 | sing | 1.81Å | 1.77Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| O04 | H5 | sing | 0.97Å | 0.95Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N06 | 114.4° | 109.5° |
| C01 | C02 | C03 | 115.2° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 102.8° | 109.5° |
| N06 | C02 | C03 | 115.7° | 109.5° |
| C02 | N06 | S13 | 122.1° | 120.0° |
| C02 | N06 | C07 | 119.6° | 120.0° |
| N06 | C02 | H4 | 103.3° | 109.4° |
| C02 | C03 | O05 | 119.4° | 120.0° |
| C02 | C03 | O04 | 121.2° | 120.0° |
| C03 | C02 | H4 | 102.8° | 109.5° |
| O05 | C03 | O04 | 119.5° | 120.0° |
| O15 | S13 | O16 | 103.9° | 121.1° |
| O15 | S13 | N06 | 110.2° | 104.3° |
| O15 | S13 | C14 | 111.3° | 110.6° |
| O16 | S13 | N06 | 111.9° | 104.3° |
| O16 | S13 | C14 | 111.1° | 110.5° |
| C11 | C12 | C07 | 119.5° | 119.9° |
| C12 | C11 | C10 | 119.9° | 120.1° |
| C12 | C11 | H9 | 120.1° | 120.0° |
| C11 | C12 | H10 | 120.2° | 120.0° |
| C12 | C07 | N06 | 120.1° | 120.1° |
| C12 | C07 | C08 | 120.1° | 119.9° |
| C07 | C12 | H10 | 120.2° | 120.1° |
| S13 | N06 | C07 | 117.2° | 120.0° |
| N06 | S13 | C14 | 108.3° | 104.4° |
| N06 | C07 | C08 | 119.8° | 120.1° |
| C03 | O04 | H5 | 109.5° | 117.0° |
| S13 | C14 | H11 | 109.5° | 109.5° |
| S13 | C14 | H12 | 109.5° | 109.5° |
| S13 | C14 | H13 | 109.4° | 109.5° |
| C11 | C10 | C09 | 121.0° | 120.1° |
| C11 | C10 | H8 | 119.5° | 119.9° |
| C10 | C11 | H9 | 120.1° | 119.9° |
| C07 | C08 | C09 | 120.5° | 119.9° |
| C07 | C08 | H6 | 119.7° | 120.0° |
| C10 | C09 | C08 | 119.0° | 120.1° |
| C10 | C09 | H7 | 120.5° | 119.9° |
| C09 | C10 | H8 | 119.5° | 119.9° |
| C09 | C08 | H6 | 119.8° | 120.1° |
| C08 | C09 | H7 | 120.5° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.4° | 109.4° |
| H11 | C14 | H13 | 109.5° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N06 | C03 | 137.5° | 120.0° |
| C01 | C02 | N06 | H4 | 110.9° | 120.0° |
| C01 | C02 | C03 | H4 | 111.0° | 120.0° |
| C01 | C02 | C03 | O05 | 20.9° | 120.0° |
| C01 | C02 | N06 | S13 | 74.5° | 125.8° |
| C01 | C02 | N06 | C07 | 118.0° | 54.2° |
| C01 | C02 | C03 | O04 | 159.1° | 60.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N06 | C02 | C03 | H4 | 111.8° | 120.0° |
| N06 | C02 | C03 | O05 | 158.1° | 0.0° |
| C02 | N06 | S13 | O15 | 14.5° | 151.4° |
| C02 | N06 | S13 | O16 | 129.7° | 23.5° |
| C02 | N06 | C07 | C12 | 121.9° | 107.3° |
| C02 | N06 | S13 | C07 | 167.8° | 180.0° |
| N06 | C02 | C03 | O04 | 22.0° | 180.0° |
| C02 | N06 | S13 | C14 | 107.5° | 92.5° |
| C02 | N06 | C07 | C08 | 58.7° | 72.4° |
| N06 | C02 | C01 | H1 | 180.0° | 179.0° |
| N06 | C02 | C01 | H2 | 60.0° | 60.9° |
| N06 | C02 | C01 | H3 | 60.0° | 59.1° |
| C02 | C03 | O05 | O04 | 179.9° | 180.0° |
| C03 | C02 | N06 | S13 | 63.0° | 114.2° |
| C03 | C02 | N06 | C07 | 104.4° | 65.8° |
| C03 | C02 | C01 | H1 | 42.2° | 61.0° |
| C03 | C02 | C01 | H2 | 77.8° | 59.1° |
| C03 | C02 | C01 | H3 | 162.2° | 179.1° |
| C02 | C03 | O04 | H5 | 179.9° | 180.0° |
| O05 | C03 | C02 | H4 | 90.0° | 120.0° |
| O05 | C03 | O04 | H5 | 0.0° | 0.0° |
| O15 | S13 | O16 | N06 | 118.9° | 116.8° |
| O15 | S13 | O16 | C14 | 119.8° | 131.5° |
| O15 | S13 | N06 | C14 | 122.0° | 116.1° |
| O15 | S13 | N06 | C07 | 177.7° | 28.6° |
| O15 | S13 | C14 | H11 | 180.0° | 43.2° |
| O15 | S13 | C14 | H12 | 60.0° | 76.7° |
| O15 | S13 | C14 | H13 | 60.0° | 163.2° |
| O16 | S13 | N06 | C14 | 122.8° | 116.0° |
| O16 | S13 | N06 | C07 | 62.6° | 156.5° |
| O16 | S13 | C14 | H11 | 64.6° | 180.0° |
| O16 | S13 | C14 | H12 | 55.3° | 60.1° |
| O16 | S13 | C14 | H13 | 175.3° | 60.0° |
| C11 | C12 | C07 | H10 | 180.0° | 179.5° |
| C11 | C12 | C07 | N06 | 179.6° | 179.8° |
| C12 | C11 | C10 | H9 | 180.0° | 179.7° |
| C11 | C12 | C07 | C08 | 0.2° | 0.6° |
| C12 | C11 | C10 | C09 | 0.4° | 0.2° |
| C12 | C11 | C10 | H8 | 179.6° | 179.7° |
| C12 | C07 | N06 | S13 | 70.0° | 72.7° |
| C12 | C07 | N06 | C08 | 179.4° | 179.7° |
| C07 | C12 | C11 | C10 | 0.4° | 0.5° |
| C12 | C07 | C08 | C09 | 0.0° | 0.3° |
| C12 | C07 | C08 | H6 | 180.0° | 179.8° |
| C07 | C12 | C11 | H9 | 179.6° | 179.8° |
| S13 | N06 | C07 | C08 | 109.4° | 107.6° |
| S13 | N06 | C02 | H4 | 174.6° | 5.8° |
| N06 | S13 | C14 | H11 | 58.6° | 68.4° |
| N06 | S13 | C14 | H12 | 178.6° | 171.6° |
| N06 | S13 | C14 | H13 | 61.4° | 51.6° |
| C07 | N06 | S13 | C14 | 60.3° | 87.5° |
| N06 | C07 | C08 | C09 | 179.4° | 180.0° |
| C07 | N06 | C02 | H4 | 7.1° | 174.2° |
| N06 | C07 | C08 | H6 | 0.6° | 0.1° |
| N06 | C07 | C12 | H10 | 0.4° | 0.3° |
| O04 | C03 | C02 | H4 | 89.9° | 60.0° |
| S13 | C14 | H11 | H12 | 120.0° | 120.0° |
| S13 | C14 | H11 | H13 | 120.0° | 120.0° |
| S13 | C14 | H12 | H13 | 120.0° | 120.1° |
| C11 | C10 | C09 | H8 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 0.2° | 0.0° |
| C11 | C10 | C09 | H7 | 179.8° | 180.0° |
| C10 | C11 | C12 | H10 | 179.6° | 180.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.1° |
| C07 | C08 | C09 | H6 | 180.0° | 179.9° |
| C07 | C08 | C09 | H7 | 180.0° | 179.9° |
| C08 | C07 | C12 | H10 | 179.8° | 180.0° |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C10 | C09 | C08 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | H9 | 179.6° | 180.0° |
| C08 | C09 | C10 | H8 | 179.8° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 68.7° | 59.0° |
| H2 | C01 | C02 | H4 | 171.2° | 179.1° |
| H3 | C01 | C02 | H4 | 51.3° | 60.9° |
| H6 | C08 | C09 | H7 | 0.0° | 0.0° |
| H7 | C09 | C10 | H8 | 0.2° | 0.0° |
| H8 | C10 | C11 | H9 | 0.4° | 0.0° |
| H9 | C11 | C12 | H10 | 0.4° | 0.3° |
| H11 | C14 | H12 | H13 | 120.0° | 119.9° |
