L21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C15 | doub | 1.31Å | 1.35Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C15 | C80 | sing | 1.51Å | 1.53Å | |
| N10 | C6 | sing | 1.37Å | 1.34Å | |
| C6 | C5 | doub | 1.41Å | 1.48Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | N9 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.45Å | Aromatic |
| N9 | C8 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.33Å | 1.36Å | Aromatic |
| C80 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C2 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C80 | H801 | sing | 1.09Å | 1.10Å | |
| C80 | H802 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C15 | 119.0° | 120.0° |
| C14 | C13 | C12 | 117.0° | 120.0° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H143 | 109.5° | 109.5° |
| C15 | C13 | C12 | 124.0° | 120.0° |
| C13 | C15 | C80 | 126.6° | 120.0° |
| C13 | C15 | H15 | 116.7° | 120.0° |
| C13 | C12 | H121 | 109.5° | 109.5° |
| C13 | C12 | H122 | 109.5° | 109.5° |
| C13 | C12 | H123 | 109.4° | 109.5° |
| C15 | C80 | N3 | 104.4° | 109.5° |
| C80 | C15 | H15 | 116.7° | 120.0° |
| C15 | C80 | H801 | 111.2° | 109.4° |
| C15 | C80 | H802 | 112.3° | 109.5° |
| N10 | C6 | C5 | 119.5° | 120.4° |
| N10 | C6 | N1 | 122.5° | 120.5° |
| C6 | N10 | H101 | 109.5° | 120.0° |
| C6 | N10 | H102 | 109.5° | 120.0° |
| C5 | C6 | N1 | 118.0° | 119.1° |
| C6 | C5 | N9 | 138.4° | 135.2° |
| C6 | C5 | C4 | 115.2° | 118.4° |
| C6 | N1 | C2 | 122.3° | 122.0° |
| N9 | C5 | C4 | 106.4° | 106.4° |
| C5 | N9 | C8 | 107.8° | 108.2° |
| C5 | C4 | N7 | 107.6° | 106.5° |
| C5 | C4 | N3 | 122.4° | 118.4° |
| N9 | C8 | N7 | 110.9° | 110.2° |
| N9 | C8 | H8 | 124.6° | 124.9° |
| N7 | C4 | N3 | 129.9° | 135.1° |
| C4 | N7 | C8 | 107.3° | 108.7° |
| C4 | N3 | C80 | 119.5° | 120.1° |
| C4 | N3 | C2 | 119.4° | 119.8° |
| N7 | C8 | H8 | 124.6° | 124.9° |
| C80 | N3 | C2 | 120.9° | 120.1° |
| N3 | C80 | H801 | 111.2° | 109.5° |
| N3 | C80 | H802 | 112.3° | 109.5° |
| N3 | C2 | N1 | 122.6° | 122.3° |
| N3 | C2 | H2 | 118.7° | 118.8° |
| N1 | C2 | H2 | 118.7° | 118.8° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.4° |
| H801 | C80 | H802 | 105.6° | 109.4° |
| H101 | N10 | H102 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C15 | C12 | 179.5° | 179.9° |
| C14 | C13 | C15 | C80 | 179.7° | 5.4° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | C13 | C15 | H15 | 0.3° | 174.5° |
| C14 | C13 | C12 | H121 | 157.1° | 90.0° |
| C14 | C13 | C12 | H122 | 82.9° | 150.0° |
| C14 | C13 | C12 | H123 | 37.1° | 30.0° |
| C13 | C15 | C80 | H15 | 180.0° | 180.0° |
| C13 | C15 | C80 | N3 | 146.5° | 125.5° |
| C15 | C13 | C14 | H141 | 119.5° | 55.0° |
| C15 | C13 | C14 | H142 | 120.4° | 175.0° |
| C15 | C13 | C14 | H143 | 0.4° | 65.1° |
| C15 | C13 | C12 | H121 | 23.3° | 90.0° |
| C15 | C13 | C12 | H122 | 96.7° | 30.0° |
| C15 | C13 | C12 | H123 | 143.3° | 149.9° |
| C13 | C15 | C80 | H801 | 93.5° | 114.5° |
| C13 | C15 | C80 | H802 | 24.6° | 5.5° |
| C12 | C13 | C15 | C80 | 0.7° | 174.5° |
| C12 | C13 | C14 | H141 | 60.9° | 125.1° |
| C12 | C13 | C14 | H142 | 59.1° | 5.1° |
| C12 | C13 | C14 | H143 | 179.2° | 114.9° |
| C12 | C13 | C15 | H15 | 179.3° | 5.5° |
| C13 | C12 | H121 | H122 | 120.0° | 120.0° |
| C13 | C12 | H121 | H123 | 120.0° | 120.0° |
| C13 | C12 | H122 | H123 | 120.0° | 120.0° |
| C15 | C80 | N3 | C4 | 74.2° | 90.0° |
| C15 | C80 | N3 | H801 | 120.0° | 120.0° |
| C15 | C80 | N3 | H802 | 121.9° | 120.0° |
| C15 | C80 | N3 | C2 | 102.4° | 90.0° |
| C15 | C80 | H801 | H802 | 122.1° | 120.0° |
| N10 | C6 | C5 | N1 | 179.8° | 179.8° |
| N10 | C6 | C5 | N9 | 0.3° | 0.0° |
| N10 | C6 | C5 | C4 | 179.7° | 180.0° |
| N10 | C6 | N1 | C2 | 180.0° | 179.7° |
| C6 | N10 | H101 | H102 | 120.0° | 180.0° |
| C6 | C5 | N9 | C4 | 179.5° | 180.0° |
| C6 | C5 | N9 | C8 | 179.5° | 179.9° |
| C6 | C5 | C4 | N7 | 179.7° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.5° |
| C5 | C6 | N10 | H101 | 60.6° | 0.0° |
| C5 | C6 | N10 | H102 | 59.4° | 180.0° |
| N1 | C6 | C5 | N9 | 179.9° | 179.8° |
| N1 | C6 | C5 | C4 | 0.4° | 0.2° |
| C6 | N1 | C2 | N3 | 0.7° | 0.6° |
| N1 | C6 | N10 | H101 | 119.2° | 179.8° |
| N1 | C6 | N10 | H102 | 120.8° | 0.3° |
| C6 | N1 | C2 | H2 | 179.3° | 179.7° |
| N9 | C5 | C4 | N7 | 0.1° | 0.0° |
| N9 | C5 | C4 | N3 | 179.6° | 180.0° |
| C5 | N9 | C8 | N7 | 0.1° | 0.1° |
| C5 | N9 | C8 | H8 | 179.9° | 180.0° |
| C4 | C5 | N9 | C8 | 0.0° | 0.1° |
| C5 | C4 | N7 | N3 | 179.6° | 180.0° |
| C5 | C4 | N7 | C8 | 0.2° | 0.0° |
| C5 | C4 | N3 | C80 | 177.5° | 180.0° |
| C5 | C4 | N3 | C2 | 0.9° | 0.0° |
| N9 | C8 | N7 | C4 | 0.2° | 0.1° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N7 | C4 | N3 | C80 | 2.9° | 0.1° |
| N7 | C4 | N3 | C2 | 179.6° | 180.0° |
| C4 | N7 | C8 | H8 | 179.8° | 180.0° |
| N3 | C4 | N7 | C8 | 179.5° | 180.0° |
| C4 | N3 | C80 | C2 | 176.6° | 179.9° |
| C4 | N3 | C2 | N1 | 1.2° | 0.3° |
| C4 | N3 | C80 | H801 | 45.8° | 30.0° |
| C4 | N3 | C80 | H802 | 163.9° | 150.0° |
| C4 | N3 | C2 | H2 | 178.8° | 180.0° |
| C80 | N3 | C2 | N1 | 177.8° | 179.7° |
| N3 | C80 | C15 | H15 | 33.5° | 54.5° |
| N3 | C80 | H801 | H802 | 122.0° | 120.0° |
| C80 | N3 | C2 | H2 | 2.2° | 0.1° |
| N3 | C2 | N1 | H2 | 180.0° | 179.7° |
| C2 | N3 | C80 | H801 | 137.6° | 150.0° |
| C2 | N3 | C80 | H802 | 19.5° | 30.1° |
| H141 | C14 | H142 | H143 | 119.9° | 120.0° |
| H15 | C15 | C80 | H801 | 86.5° | 65.5° |
| H15 | C15 | C80 | H802 | 155.4° | 174.6° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
