5ZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C15 | sing | 1.38Å | 1.43Å | |
| O01 | C02 | doub | 1.22Å | 1.27Å | |
| N17 | C15 | doub | 1.29Å | 1.32Å | Aromatic |
| N17 | C04 | sing | 1.34Å | 1.36Å | Aromatic |
| C15 | S14 | sing | 1.76Å | 1.70Å | Aromatic |
| C02 | C04 | sing | 1.47Å | 1.53Å | |
| C02 | O03 | sing | 1.35Å | 1.26Å | |
| C04 | C05 | doub | 1.35Å | 1.43Å | Aromatic |
| S14 | C05 | sing | 1.76Å | 1.71Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C08 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| O03 | H3 | sing | 0.97Å | 0.95Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C15 | N17 | 124.5° | 125.2° |
| N16 | C15 | S14 | 127.4° | 125.2° |
| C15 | N16 | H11 | 109.5° | 120.0° |
| C15 | N16 | H12 | 109.4° | 120.0° |
| O01 | C02 | C04 | 119.3° | 120.0° |
| O01 | C02 | O03 | 119.2° | 120.0° |
| C15 | N17 | C04 | 116.3° | 116.9° |
| N17 | C15 | S14 | 108.1° | 109.7° |
| N17 | C04 | C02 | 117.7° | 122.5° |
| N17 | C04 | C05 | 114.6° | 115.0° |
| C15 | S14 | C05 | 96.4° | 90.2° |
| C04 | C02 | O03 | 121.6° | 120.0° |
| C02 | C04 | C05 | 127.7° | 122.5° |
| C02 | O03 | H3 | 109.5° | 117.0° |
| C04 | C05 | S14 | 104.6° | 108.3° |
| C04 | C05 | C06 | 130.2° | 125.9° |
| S14 | C05 | C06 | 125.2° | 125.9° |
| C05 | C06 | C07 | 102.0° | 109.5° |
| C05 | C06 | H4 | 111.3° | 109.5° |
| C05 | C06 | H5 | 111.3° | 109.5° |
| C06 | C07 | C08 | 121.9° | 109.5° |
| C07 | C06 | H4 | 111.3° | 109.4° |
| C07 | C06 | H5 | 111.3° | 109.5° |
| C06 | C07 | H6 | 106.3° | 109.4° |
| C06 | C07 | H7 | 106.3° | 109.5° |
| C07 | C08 | C13 | 117.8° | 120.0° |
| C07 | C08 | C09 | 123.5° | 120.0° |
| C08 | C07 | H6 | 106.3° | 109.5° |
| C08 | C07 | H7 | 106.3° | 109.5° |
| C13 | C08 | C09 | 118.6° | 120.0° |
| C08 | C13 | C12 | 121.4° | 120.0° |
| C08 | C13 | H1 | 119.3° | 120.0° |
| C08 | C09 | C10 | 119.6° | 120.0° |
| C08 | C09 | H8 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C12 | C13 | H1 | 119.3° | 120.0° |
| C13 | C12 | H2 | 120.0° | 120.0° |
| C09 | C10 | C11 | 121.3° | 120.0° |
| C10 | C09 | H8 | 120.2° | 120.0° |
| C09 | C10 | H9 | 119.3° | 120.0° |
| C12 | C11 | C10 | 119.1° | 120.0° |
| C11 | C12 | H2 | 120.0° | 120.0° |
| C12 | C11 | H10 | 120.5° | 120.1° |
| C11 | C10 | H9 | 119.3° | 120.0° |
| C10 | C11 | H10 | 120.5° | 119.9° |
| H4 | C06 | H5 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H11 | N16 | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C15 | N17 | S14 | 179.9° | 179.8° |
| N16 | C15 | N17 | C04 | 179.5° | 179.8° |
| N16 | C15 | S14 | C05 | 179.5° | 180.0° |
| C15 | N16 | H11 | H12 | 120.0° | 179.9° |
| O01 | C02 | C04 | N17 | 20.1° | 179.4° |
| O01 | C02 | C04 | O03 | 179.8° | 180.0° |
| O01 | C02 | C04 | C05 | 159.9° | 0.0° |
| O01 | C02 | O03 | H3 | 0.0° | 0.0° |
| C15 | N17 | C04 | C02 | 179.8° | 179.9° |
| C15 | N17 | C04 | C05 | 0.2° | 0.4° |
| N17 | C15 | S14 | C05 | 0.6° | 0.2° |
| N17 | C15 | N16 | H11 | 0.0° | 179.8° |
| N17 | C15 | N16 | H12 | 120.0° | 0.3° |
| C04 | N17 | C15 | S14 | 0.6° | 0.1° |
| N17 | C04 | C02 | C05 | 180.0° | 179.5° |
| N17 | C04 | C02 | O03 | 160.1° | 0.6° |
| N17 | C04 | C05 | S14 | 0.2° | 0.5° |
| N17 | C04 | C05 | C06 | 176.9° | 179.4° |
| C15 | S14 | C05 | C04 | 0.5° | 0.4° |
| C15 | S14 | C05 | C06 | 176.8° | 179.6° |
| S14 | C15 | N16 | H11 | 179.9° | 0.0° |
| S14 | C15 | N16 | H12 | 59.9° | 179.9° |
| C02 | C04 | C05 | S14 | 179.8° | 180.0° |
| C02 | C04 | C05 | C06 | 3.1° | 0.1° |
| C04 | C02 | O03 | H3 | 179.8° | 180.0° |
| O03 | C02 | C04 | C05 | 19.9° | 180.0° |
| C04 | C05 | S14 | C06 | 177.3° | 179.9° |
| C04 | C05 | C06 | C07 | 79.0° | 90.1° |
| C04 | C05 | C06 | H4 | 162.2° | 150.0° |
| C04 | C05 | C06 | H5 | 39.8° | 29.9° |
| S14 | C05 | C06 | C07 | 97.6° | 90.0° |
| S14 | C05 | C06 | H4 | 21.2° | 30.0° |
| S14 | C05 | C06 | H5 | 143.6° | 150.0° |
| C05 | C06 | C07 | H4 | 118.8° | 120.0° |
| C05 | C06 | C07 | H5 | 118.8° | 120.0° |
| C05 | C06 | C07 | C08 | 163.1° | 180.0° |
| C05 | C06 | H4 | H5 | 123.5° | 120.0° |
| C05 | C06 | C07 | H6 | 75.2° | 60.0° |
| C05 | C06 | C07 | H7 | 41.3° | 60.0° |
| C06 | C07 | C08 | H6 | 121.7° | 120.0° |
| C06 | C07 | C08 | H7 | 121.7° | 120.0° |
| C06 | C07 | C08 | C13 | 152.5° | 90.0° |
| C06 | C07 | C08 | C09 | 29.3° | 90.0° |
| C07 | C06 | H4 | H5 | 123.5° | 120.0° |
| C06 | C07 | H6 | H7 | 114.4° | 120.0° |
| C07 | C08 | C13 | C09 | 178.3° | 180.0° |
| C07 | C08 | C13 | C12 | 179.8° | 180.0° |
| C07 | C08 | C09 | C10 | 179.4° | 180.0° |
| C07 | C08 | C13 | H1 | 0.2° | 0.3° |
| C08 | C07 | C06 | H4 | 44.3° | 60.0° |
| C08 | C07 | C06 | H5 | 78.1° | 59.9° |
| C08 | C07 | H6 | H7 | 114.4° | 120.0° |
| C07 | C08 | C09 | H8 | 0.6° | 0.0° |
| C08 | C13 | C12 | H1 | 180.0° | 179.8° |
| C13 | C08 | C09 | C10 | 1.2° | 0.0° |
| C08 | C13 | C12 | C11 | 1.4° | 0.2° |
| C08 | C13 | C12 | H2 | 178.6° | 179.7° |
| C13 | C08 | C07 | H6 | 85.8° | 30.0° |
| C13 | C08 | C07 | H7 | 30.8° | 150.0° |
| C13 | C08 | C09 | H8 | 178.8° | 179.9° |
| C09 | C08 | C13 | C12 | 1.5° | 0.0° |
| C08 | C09 | C10 | H8 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.8° | 0.2° |
| C09 | C08 | C13 | H1 | 178.5° | 179.8° |
| C09 | C08 | C07 | H6 | 92.4° | 150.0° |
| C09 | C08 | C07 | H7 | 151.0° | 30.0° |
| C08 | C09 | C10 | H9 | 179.1° | 180.0° |
| C13 | C12 | C11 | H2 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 1.0° | 0.5° |
| C13 | C12 | C11 | H10 | 179.1° | 180.0° |
| C09 | C10 | C11 | C12 | 0.7° | 0.5° |
| C09 | C10 | C11 | H9 | 180.0° | 179.8° |
| C09 | C10 | C11 | H10 | 179.3° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 179.5° |
| C11 | C12 | C13 | H1 | 178.6° | 180.0° |
| C12 | C11 | C10 | H9 | 179.3° | 179.7° |
| C10 | C11 | C12 | H2 | 179.0° | 179.4° |
| C11 | C10 | C09 | H8 | 179.1° | 179.7° |
| H1 | C13 | C12 | H2 | 1.4° | 0.1° |
| H2 | C12 | C11 | H10 | 0.9° | 0.1° |
| H4 | C06 | C07 | H6 | 166.0° | 180.0° |
| H4 | C06 | C07 | H7 | 77.5° | 60.0° |
| H5 | C06 | C07 | H6 | 43.6° | 60.0° |
| H5 | C06 | C07 | H7 | 160.1° | NaN° |
| H8 | C09 | C10 | H9 | 0.9° | 0.1° |
| H9 | C10 | C11 | H10 | 0.7° | 0.2° |
