NZ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| C12 | C10 | sing | 1.53Å | 1.51Å | |
| C02 | S03 | sing | 1.71Å | 1.72Å | Aromatic |
| C02 | C01 | doub | 1.34Å | 1.34Å | Aromatic |
| S03 | C04 | sing | 1.76Å | 1.69Å | Aromatic |
| C01 | C05 | sing | 1.37Å | 1.46Å | Aromatic |
| C10 | N09 | sing | 1.47Å | 1.42Å | |
| C04 | C05 | doub | 1.37Å | 1.39Å | Aromatic |
| C04 | C13 | sing | 1.46Å | 1.56Å | |
| C05 | S06 | sing | 1.76Å | 1.68Å | |
| O14 | C13 | doub | 1.22Å | 1.22Å | |
| C13 | O15 | sing | 1.35Å | 1.24Å | |
| O08 | S06 | doub | 1.42Å | 1.43Å | |
| N09 | S06 | sing | 1.66Å | 1.69Å | |
| S06 | O07 | doub | 1.42Å | 1.42Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| N09 | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| O15 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 59.9° | 60.0° |
| C11 | C12 | C10 | 59.0° | 60.0° |
| C12 | C11 | H5 | 120.0° | 117.4° |
| C12 | C11 | H6 | 120.0° | 117.5° |
| C11 | C12 | H7 | 120.2° | 117.5° |
| C11 | C12 | H8 | 120.2° | 117.5° |
| C11 | C10 | C12 | 61.1° | 60.1° |
| C11 | C10 | N09 | 117.7° | 117.5° |
| C11 | C10 | H4 | 116.3° | 117.5° |
| C10 | C11 | H5 | 120.0° | 117.5° |
| C10 | C11 | H6 | 120.0° | 117.5° |
| C12 | C10 | N09 | 115.5° | 117.5° |
| C12 | C10 | H4 | 116.0° | 117.5° |
| C10 | C12 | H7 | 120.1° | 117.5° |
| C10 | C12 | H8 | 120.2° | 117.5° |
| S03 | C02 | C01 | 110.1° | 111.0° |
| C02 | S03 | C04 | 91.9° | 91.6° |
| S03 | C02 | H2 | 125.0° | 124.5° |
| C02 | C01 | C05 | 115.7° | 115.1° |
| C02 | C01 | H1 | 122.2° | 122.5° |
| C01 | C02 | H2 | 124.9° | 124.5° |
| S03 | C04 | C05 | 114.6° | 109.1° |
| S03 | C04 | C13 | 115.7° | 125.5° |
| C01 | C05 | C04 | 106.8° | 113.3° |
| C01 | C05 | S06 | 123.0° | 123.3° |
| C05 | C01 | H1 | 122.2° | 122.4° |
| C10 | N09 | S06 | 125.2° | 120.0° |
| C10 | N09 | H3 | 105.4° | 120.0° |
| N09 | C10 | H4 | 117.9° | 115.5° |
| C05 | C04 | C13 | 129.4° | 125.4° |
| C04 | C05 | S06 | 130.1° | 123.4° |
| C04 | C13 | O14 | 120.0° | 120.0° |
| C04 | C13 | O15 | 110.5° | 120.0° |
| C05 | S06 | O08 | 107.6° | 106.4° |
| C05 | S06 | N09 | 117.6° | 107.2° |
| C05 | S06 | O07 | 112.0° | 106.4° |
| O14 | C13 | O15 | 129.5° | 120.0° |
| C13 | O15 | H9 | 109.5° | 116.9° |
| O08 | S06 | N09 | 101.5° | 106.4° |
| O08 | S06 | O07 | 119.9° | 123.2° |
| N09 | S06 | O07 | 98.1° | 106.4° |
| S06 | N09 | H3 | 105.4° | 120.0° |
| H5 | C11 | H6 | 109.5° | 115.6° |
| H7 | C12 | H8 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H5 | 109.5° | 107.4° |
| C12 | C11 | C10 | H6 | 109.4° | 107.4° |
| C11 | C12 | C10 | H7 | 109.2° | 107.4° |
| C11 | C12 | C10 | H8 | 109.2° | 107.5° |
| C12 | C11 | C10 | N09 | 105.4° | 107.5° |
| C12 | C11 | C10 | H4 | 106.6° | 107.5° |
| C12 | C11 | H5 | H6 | 144.8° | 145.6° |
| C11 | C12 | H7 | H8 | 145.3° | 145.7° |
| C11 | C10 | N09 | H4 | 147.5° | 145.7° |
| C11 | C10 | N09 | S06 | 15.8° | 144.5° |
| C11 | C10 | N09 | H3 | 106.3° | 35.5° |
| C10 | C11 | H5 | H6 | 144.8° | 145.8° |
| C12 | C10 | N09 | H4 | 143.3° | 145.6° |
| C12 | C10 | N09 | S06 | 53.5° | 146.8° |
| C12 | C10 | N09 | H3 | 175.6° | 33.2° |
| C10 | C12 | H7 | H8 | 145.3° | 145.7° |
| S03 | C02 | C01 | H2 | 180.0° | 180.0° |
| S03 | C02 | C01 | C05 | 10.2° | 0.0° |
| C02 | S03 | C04 | C05 | 5.9° | 0.0° |
| C02 | S03 | C04 | C13 | 179.6° | 179.9° |
| S03 | C02 | C01 | H1 | 169.8° | 179.7° |
| C01 | C02 | S03 | C04 | 9.0° | 0.0° |
| C02 | C01 | C05 | H1 | 180.0° | 179.7° |
| C02 | C01 | C05 | C04 | 5.9° | 0.0° |
| C02 | C01 | C05 | S06 | 172.7° | 179.8° |
| S03 | C04 | C05 | C01 | 1.3° | 0.0° |
| S03 | C04 | C05 | C13 | 173.6° | 179.9° |
| S03 | C04 | C05 | S06 | 179.7° | 179.8° |
| S03 | C04 | C13 | O14 | 19.2° | 174.2° |
| S03 | C04 | C13 | O15 | 160.6° | 5.7° |
| C04 | S03 | C02 | H2 | 171.0° | 180.0° |
| C01 | C05 | C04 | S06 | 178.5° | 179.8° |
| C01 | C05 | C04 | C13 | 174.9° | 179.9° |
| C01 | C05 | S06 | O08 | 12.7° | 130.4° |
| C01 | C05 | S06 | N09 | 126.4° | 116.1° |
| C01 | C05 | S06 | O07 | 121.0° | 2.6° |
| C05 | C01 | C02 | H2 | 169.8° | 180.0° |
| C10 | N09 | S06 | C05 | 39.3° | 64.9° |
| C10 | N09 | S06 | O08 | 77.7° | 178.4° |
| C10 | N09 | S06 | H3 | 122.1° | 180.0° |
| C10 | N09 | S06 | O07 | 159.4° | 48.7° |
| N09 | C10 | C11 | H5 | 4.0° | 145.1° |
| N09 | C10 | C11 | H6 | 145.2° | 0.1° |
| N09 | C10 | C12 | H7 | 141.9° | 0.1° |
| N09 | C10 | C12 | H8 | 0.3° | 145.0° |
| C05 | C04 | C13 | O14 | 167.2° | 5.9° |
| C05 | C04 | C13 | O15 | 13.0° | 174.2° |
| C04 | C05 | S06 | O08 | 169.1° | 49.9° |
| C04 | C05 | S06 | N09 | 55.3° | 63.7° |
| C04 | C05 | S06 | O07 | 57.2° | 177.2° |
| C04 | C05 | C01 | H1 | 174.1° | 179.7° |
| C13 | C04 | C05 | S06 | 6.6° | 0.3° |
| C04 | C13 | O14 | O15 | 179.7° | 179.9° |
| C04 | C13 | O15 | H9 | 179.7° | 179.9° |
| C05 | S06 | O08 | N09 | 124.1° | 114.1° |
| C05 | S06 | O08 | O07 | 129.4° | 123.0° |
| C05 | S06 | N09 | O07 | 120.1° | 113.6° |
| S06 | C05 | C01 | H1 | 7.3° | 0.1° |
| C05 | S06 | N09 | H3 | 82.8° | 115.1° |
| O14 | C13 | O15 | H9 | 0.0° | 0.1° |
| O08 | S06 | N09 | O07 | 122.8° | 132.9° |
| O08 | S06 | N09 | H3 | 160.2° | 1.6° |
| S06 | N09 | C10 | H4 | 163.2° | 1.2° |
| O07 | S06 | N09 | H3 | 37.3° | 131.3° |
| H1 | C01 | C02 | H2 | 10.2° | 0.3° |
| H3 | N09 | C10 | H4 | 41.1° | 178.8° |
| H4 | C10 | C11 | H5 | 143.9° | 0.1° |
| H4 | C10 | C11 | H6 | 2.8° | 145.1° |
| H4 | C10 | C12 | H7 | 2.1° | 145.0° |
| H4 | C10 | C12 | H8 | 143.7° | 0.1° |
| H5 | C11 | C12 | H7 | 141.4° | 145.0° |
| H5 | C11 | C12 | H8 | 0.3° | 0.0° |
| H6 | C11 | C12 | H7 | 0.3° | 0.1° |
| H6 | C11 | C12 | H8 | 141.4° | 145.0° |
