019
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N74 | sing | 1.35Å | 1.35Å | |
| C21 | O76 | doub | 1.22Å | 1.25Å | |
| N74 | C75 | sing | 1.46Å | 1.46Å | |
| N74 | C95 | sing | 1.46Å | 1.33Å | |
| C75 | C77 | sing | 1.51Å | 1.47Å | |
| C75 | H751 | sing | 1.09Å | 1.10Å | |
| C75 | H752 | sing | 1.09Å | 1.10Å | |
| C77 | C80 | doub | 1.34Å | 1.37Å | Aromatic |
| C77 | N83 | sing | 1.32Å | 1.30Å | Aromatic |
| C80 | S81 | sing | 1.76Å | 1.78Å | Aromatic |
| C80 | H80 | sing | 1.08Å | 1.08Å | |
| S81 | C82 | sing | 1.71Å | 1.77Å | Aromatic |
| C82 | N83 | doub | 1.29Å | 1.30Å | Aromatic |
| C82 | C85 | sing | 1.51Å | 1.39Å | |
| C85 | C86 | sing | 1.53Å | 1.52Å | |
| C85 | C90 | sing | 1.53Å | 1.47Å | |
| C85 | H85 | sing | 1.09Å | 1.10Å | |
| C86 | H861 | sing | 1.09Å | 1.10Å | |
| C86 | H862 | sing | 1.09Å | 1.10Å | |
| C86 | H863 | sing | 1.09Å | 1.10Å | |
| C90 | H901 | sing | 1.09Å | 1.10Å | |
| C90 | H902 | sing | 1.09Å | 1.10Å | |
| C90 | H903 | sing | 1.09Å | 1.10Å | |
| C95 | H951 | sing | 1.09Å | 1.10Å | |
| C95 | H952 | sing | 1.09Å | 1.10Å | |
| C95 | H953 | sing | 1.09Å | 1.10Å | |
| C21 | OXT | sing | 1.35Å | 27.96Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N74 | C21 | O76 | 124.5° | 120.0° |
| C21 | N74 | C75 | 119.9° | 120.0° |
| C21 | N74 | C95 | 128.8° | 120.0° |
| N74 | C21 | OXT | 66.7° | 120.0° |
| O76 | C21 | OXT | 146.1° | 120.0° |
| C75 | N74 | C95 | 111.3° | 120.0° |
| N74 | C75 | C77 | 116.7° | 109.5° |
| N74 | C75 | H751 | 107.1° | 109.5° |
| N74 | C75 | H752 | 107.1° | 109.5° |
| N74 | C95 | H951 | 109.5° | 109.5° |
| N74 | C95 | H952 | 109.5° | 109.5° |
| N74 | C95 | H953 | 109.4° | 109.5° |
| C77 | C75 | H751 | 107.1° | 109.4° |
| C77 | C75 | H752 | 107.1° | 109.5° |
| C75 | C77 | C80 | 117.4° | 122.7° |
| C75 | C77 | N83 | 123.9° | 122.7° |
| H751 | C75 | H752 | 111.8° | 109.4° |
| C80 | C77 | N83 | 118.7° | 114.5° |
| C77 | C80 | S81 | 105.8° | 107.9° |
| C77 | C80 | H80 | 127.1° | 126.1° |
| C77 | N83 | C82 | 114.0° | 117.1° |
| S81 | C80 | H80 | 127.1° | 126.0° |
| C80 | S81 | C82 | 89.2° | 90.3° |
| S81 | C82 | N83 | 111.3° | 110.2° |
| S81 | C82 | C85 | 107.8° | 125.0° |
| N83 | C82 | C85 | 140.9° | 124.9° |
| C82 | C85 | C86 | 129.7° | 109.4° |
| C82 | C85 | C90 | 108.2° | 109.5° |
| C82 | C85 | H85 | 93.6° | 109.5° |
| C86 | C85 | C90 | 103.7° | 109.5° |
| C86 | C85 | H85 | 99.1° | 109.4° |
| C85 | C86 | H861 | 109.5° | 109.5° |
| C85 | C86 | H862 | 109.4° | 109.5° |
| C85 | C86 | H863 | 109.5° | 109.5° |
| C90 | C85 | H85 | 124.9° | 109.5° |
| C85 | C90 | H901 | 109.5° | 109.5° |
| C85 | C90 | H902 | 109.5° | 109.5° |
| C85 | C90 | H903 | 109.4° | 109.5° |
| H861 | C86 | H862 | 109.5° | 109.4° |
| H861 | C86 | H863 | 109.5° | 109.5° |
| H862 | C86 | H863 | 109.5° | 109.5° |
| H901 | C90 | H902 | 109.4° | 109.5° |
| H901 | C90 | H903 | 109.5° | 109.5° |
| H902 | C90 | H903 | 109.5° | 109.5° |
| H951 | C95 | H952 | 109.4° | 109.5° |
| H951 | C95 | H953 | 109.5° | 109.4° |
| H952 | C95 | H953 | 109.5° | 109.5° |
| C21 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N74 | C21 | O76 | OXT | 99.3° | 179.8° |
| C21 | N74 | C75 | C95 | 179.9° | 180.0° |
| C21 | N74 | C75 | C77 | 105.4° | 90.0° |
| C21 | N74 | C75 | H751 | 134.6° | 150.0° |
| C21 | N74 | C75 | H752 | 14.5° | 30.0° |
| C21 | N74 | C95 | H951 | 180.0° | 89.9° |
| C21 | N74 | C95 | H952 | 60.0° | 150.1° |
| C21 | N74 | C95 | H953 | 60.0° | 30.0° |
| N74 | C21 | OXT | HXT | 90.0° | 180.0° |
| O76 | C21 | N74 | C75 | 2.8° | 0.1° |
| O76 | C21 | N74 | C95 | 177.1° | 180.0° |
| O76 | C21 | OXT | HXT | 90.0° | 0.2° |
| N74 | C75 | C77 | H751 | 120.0° | 120.0° |
| N74 | C75 | C77 | H752 | 120.0° | 120.0° |
| N74 | C75 | H751 | H752 | 117.0° | 120.0° |
| N74 | C75 | C77 | C80 | 90.9° | 95.0° |
| N74 | C75 | C77 | N83 | 88.7° | 85.3° |
| C75 | N74 | C95 | H951 | 0.2° | 90.0° |
| C75 | N74 | C95 | H952 | 120.1° | 30.0° |
| C75 | N74 | C95 | H953 | 119.9° | 150.0° |
| C75 | N74 | C21 | OXT | 140.4° | 179.8° |
| C95 | N74 | C75 | C77 | 74.7° | 90.0° |
| C95 | N74 | C75 | H751 | 45.3° | 30.0° |
| C95 | N74 | C75 | H752 | 165.3° | 150.0° |
| N74 | C95 | H951 | H952 | 120.0° | 120.0° |
| N74 | C95 | H951 | H953 | 120.0° | 120.0° |
| N74 | C95 | H952 | H953 | 120.0° | 120.0° |
| C95 | N74 | C21 | OXT | 39.8° | 0.2° |
| C77 | C75 | H751 | H752 | 117.0° | 119.9° |
| C75 | C77 | C80 | N83 | 179.6° | 179.8° |
| C75 | C77 | C80 | S81 | 178.0° | 180.0° |
| C75 | C77 | C80 | H80 | 2.0° | 0.1° |
| C75 | C77 | N83 | C82 | 170.9° | 179.7° |
| H751 | C75 | C77 | C80 | 149.1° | 25.1° |
| H751 | C75 | C77 | N83 | 31.3° | 154.7° |
| H752 | C75 | C77 | C80 | 29.1° | 145.0° |
| H752 | C75 | C77 | N83 | 151.4° | 34.8° |
| C77 | C80 | S81 | H80 | 180.0° | 180.0° |
| C77 | C80 | S81 | C82 | 3.8° | 0.0° |
| C80 | C77 | N83 | C82 | 8.7° | 0.5° |
| N83 | C77 | C80 | S81 | 1.6° | 0.2° |
| N83 | C77 | C80 | H80 | 178.4° | 179.7° |
| C77 | N83 | C82 | S81 | 11.2° | 0.5° |
| C77 | N83 | C82 | C85 | 168.8° | 179.8° |
| C80 | S81 | C82 | N83 | 8.6° | 0.3° |
| C80 | S81 | C82 | C85 | 171.5° | 180.0° |
| H80 | C80 | S81 | C82 | 176.2° | 180.0° |
| S81 | C82 | N83 | C85 | 179.9° | 179.7° |
| S81 | C82 | C85 | C86 | 57.3° | 60.0° |
| S81 | C82 | C85 | C90 | 176.1° | 60.0° |
| S81 | C82 | C85 | H85 | 47.6° | 179.9° |
| N83 | C82 | C85 | C86 | 122.6° | 120.4° |
| N83 | C82 | C85 | C90 | 4.0° | 119.7° |
| N83 | C82 | C85 | H85 | 132.5° | 0.4° |
| C82 | C85 | C86 | C90 | 128.2° | 119.9° |
| C82 | C85 | C86 | H85 | 102.4° | 120.0° |
| C82 | C85 | C90 | H85 | 107.9° | 120.1° |
| C82 | C85 | C86 | H861 | 180.0° | 60.0° |
| C82 | C85 | C86 | H862 | 60.0° | 179.9° |
| C82 | C85 | C86 | H863 | 60.0° | 60.0° |
| C82 | C85 | C90 | H901 | 180.0° | 60.1° |
| C82 | C85 | C90 | H902 | 60.0° | 179.9° |
| C82 | C85 | C90 | H903 | 60.0° | 59.9° |
| C86 | C85 | C90 | H85 | 111.5° | 120.0° |
| C85 | C86 | H861 | H862 | 120.0° | 120.0° |
| C85 | C86 | H861 | H863 | 120.0° | 120.1° |
| C85 | C86 | H862 | H863 | 120.0° | 120.0° |
| C86 | C85 | C90 | H901 | 39.5° | 180.0° |
| C86 | C85 | C90 | H902 | 159.5° | 60.0° |
| C86 | C85 | C90 | H903 | 80.5° | 60.0° |
| C90 | C85 | C86 | H861 | 51.7° | 59.9° |
| C90 | C85 | C86 | H862 | 68.2° | 60.0° |
| C90 | C85 | C86 | H863 | 171.8° | 180.0° |
| C85 | C90 | H901 | H902 | 120.0° | 120.0° |
| C85 | C90 | H901 | H903 | 120.0° | 120.0° |
| C85 | C90 | H902 | H903 | 120.0° | 120.0° |
| H85 | C85 | C86 | H861 | 77.6° | 180.0° |
| H85 | C85 | C86 | H862 | 162.4° | 60.0° |
| H85 | C85 | C86 | H863 | 42.4° | 60.0° |
| H85 | C85 | C90 | H901 | 72.1° | 60.0° |
| H85 | C85 | C90 | H902 | 47.9° | 60.0° |
| H85 | C85 | C90 | H903 | 167.9° | 180.0° |
| H861 | C86 | H862 | H863 | 120.0° | 120.0° |
| H901 | C90 | H902 | H903 | 120.0° | 120.0° |
| H951 | C95 | H952 | H953 | 120.0° | 120.0° |
