XY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | N8 | sing | 1.48Å | 1.40Å | |
| C1 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.49Å | 1.41Å | Aromatic |
| C2 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C3 | N7 | doub | 1.31Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.41Å | Aromatic |
| C19 | C17 | sing | 1.51Å | 1.52Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C17 | O18 | doub | 1.21Å | 1.22Å | |
| C17 | N15 | sing | 1.35Å | 1.35Å | |
| N15 | C16 | sing | 1.47Å | 1.46Å | |
| N15 | C14 | sing | 1.47Å | 1.46Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | N11 | sing | 1.47Å | 1.46Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| N11 | C4 | sing | 1.39Å | 1.38Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| N5 | O6 | sing | 1.21Å | 1.42Å | Aromatic |
| O6 | N7 | sing | 1.22Å | 1.42Å | Aromatic |
| N8 | O10 | sing | 1.22Å | 1.22Å | |
| N8 | O9 | doub | 1.22Å | 1.22Å | |
| C21 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | C4 | doub | 1.37Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N8 | 119.9° | 120.0° |
| C2 | C1 | C21 | 120.3° | 120.1° |
| C1 | C2 | C3 | 119.8° | 118.6° |
| C1 | C2 | N5 | 129.1° | 138.7° |
| N8 | C1 | C21 | 119.8° | 119.9° |
| C1 | N8 | O10 | 120.7° | 120.0° |
| C1 | N8 | O9 | 119.2° | 120.0° |
| C1 | C21 | C20 | 120.2° | 122.7° |
| C1 | C21 | H21 | 119.9° | 118.7° |
| C3 | C2 | N5 | 111.1° | 102.6° |
| C2 | C3 | N7 | 108.7° | 102.9° |
| C2 | C3 | C4 | 120.1° | 118.2° |
| C2 | N5 | O6 | 104.2° | 109.0° |
| N7 | C3 | C4 | 131.2° | 138.9° |
| C3 | N7 | O6 | 105.4° | 109.1° |
| C3 | C4 | N11 | 121.9° | 120.7° |
| C3 | C4 | C20 | 118.2° | 118.6° |
| C17 | C19 | H191 | 109.5° | 109.5° |
| C17 | C19 | H192 | 109.5° | 109.5° |
| C17 | C19 | H193 | 109.5° | 109.5° |
| C19 | C17 | O18 | 119.3° | 120.0° |
| C19 | C17 | N15 | 118.7° | 120.0° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.4° |
| H192 | C19 | H193 | 109.4° | 109.5° |
| O18 | C17 | N15 | 121.9° | 120.0° |
| C17 | N15 | C16 | 125.2° | 120.0° |
| C17 | N15 | C14 | 121.2° | 120.0° |
| C16 | N15 | C14 | 113.7° | 120.0° |
| N15 | C16 | H161 | 109.5° | 109.5° |
| N15 | C16 | H162 | 109.5° | 109.5° |
| N15 | C16 | H163 | 109.5° | 109.5° |
| N15 | C14 | C13 | 109.7° | 109.5° |
| N15 | C14 | H141 | 109.3° | 109.5° |
| N15 | C14 | H142 | 109.4° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| C13 | C14 | H141 | 109.3° | 109.5° |
| C13 | C14 | H142 | 109.4° | 109.5° |
| C14 | C13 | N11 | 110.5° | 109.5° |
| C14 | C13 | H131 | 108.9° | 109.5° |
| C14 | C13 | H132 | 109.1° | 109.5° |
| H141 | C14 | H142 | 109.7° | 109.5° |
| N11 | C13 | H131 | 108.9° | 109.5° |
| N11 | C13 | H132 | 109.1° | 109.4° |
| C13 | N11 | C12 | 116.1° | 106.7° |
| C13 | N11 | C4 | 121.8° | 106.7° |
| H131 | C13 | H132 | 110.3° | 109.5° |
| C12 | N11 | C4 | 122.1° | 106.7° |
| N11 | C12 | H121 | 109.5° | 109.5° |
| N11 | C12 | H122 | 109.5° | 109.5° |
| N11 | C12 | H123 | 109.5° | 109.5° |
| N11 | C4 | C20 | 119.9° | 120.7° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H121 | C12 | H123 | 109.4° | 109.5° |
| H122 | C12 | H123 | 109.4° | 109.5° |
| N5 | O6 | N7 | 110.7° | 116.3° |
| O10 | N8 | O9 | 120.0° | 120.0° |
| C20 | C21 | H21 | 119.9° | 118.6° |
| C21 | C20 | C4 | 121.4° | 121.7° |
| C21 | C20 | H20 | 119.3° | 119.2° |
| C4 | C20 | H20 | 119.3° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N8 | C21 | 179.5° | 180.0° |
| C1 | C2 | C3 | N5 | 180.0° | 179.8° |
| C1 | C2 | C3 | N7 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | N5 | O6 | 179.9° | 180.0° |
| C2 | C1 | N8 | O10 | 39.2° | 180.0° |
| C2 | C1 | N8 | O9 | 140.6° | 0.1° |
| C2 | C1 | C21 | C20 | 0.5° | 0.0° |
| C2 | C1 | C21 | H21 | 179.5° | 180.0° |
| N8 | C1 | C2 | C3 | 179.7° | 179.8° |
| N8 | C1 | C2 | N5 | 0.4° | 0.0° |
| C1 | N8 | O10 | O9 | 179.8° | 180.0° |
| N8 | C1 | C21 | C20 | 179.9° | 179.9° |
| N8 | C1 | C21 | H21 | 0.1° | 0.0° |
| C21 | C1 | C2 | C3 | 0.2° | 0.3° |
| C21 | C1 | C2 | N5 | 179.9° | 180.0° |
| C21 | C1 | N8 | O10 | 141.3° | 0.0° |
| C21 | C1 | N8 | O9 | 38.8° | 180.0° |
| C1 | C21 | C20 | H21 | 180.0° | 180.0° |
| C1 | C21 | C20 | C4 | 0.5° | 0.1° |
| C1 | C21 | C20 | H20 | 179.6° | 180.0° |
| C2 | C3 | N7 | C4 | 179.6° | 179.1° |
| C2 | C3 | C4 | N11 | 179.5° | 179.8° |
| C3 | C2 | N5 | O6 | 0.1° | 0.2° |
| C2 | C3 | N7 | O6 | 0.4° | 0.3° |
| C2 | C3 | C4 | C20 | 0.1° | 0.5° |
| N5 | C2 | C3 | N7 | 0.2° | 0.3° |
| N5 | C2 | C3 | C4 | 179.9° | 179.7° |
| C2 | N5 | O6 | N7 | 0.4° | 0.0° |
| N7 | C3 | C4 | N11 | 0.1° | 0.7° |
| C3 | N7 | O6 | N5 | 0.5° | 0.2° |
| N7 | C3 | C4 | C20 | 179.7° | 179.5° |
| C3 | C4 | N11 | C13 | 178.9° | 119.7° |
| C3 | C4 | N11 | C12 | 0.9° | 126.5° |
| C3 | C4 | N11 | C20 | 179.6° | 179.7° |
| C4 | C3 | N7 | O6 | 180.0° | 179.5° |
| C3 | C4 | C20 | C21 | 0.2° | 0.2° |
| C3 | C4 | C20 | H20 | 179.8° | 179.8° |
| C17 | C19 | H191 | H192 | 120.0° | 120.0° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 120.1° |
| C19 | C17 | O18 | N15 | 178.2° | 180.0° |
| C19 | C17 | N15 | C16 | 0.6° | 174.5° |
| C19 | C17 | N15 | C14 | 179.2° | 5.5° |
| H191 | C19 | H192 | H193 | 120.0° | 119.9° |
| H191 | C19 | C17 | O18 | 33.6° | 175.1° |
| H191 | C19 | C17 | N15 | 144.6° | 4.9° |
| H192 | C19 | C17 | O18 | 86.4° | 64.9° |
| H192 | C19 | C17 | N15 | 95.4° | 115.1° |
| H193 | C19 | C17 | O18 | 153.6° | 55.2° |
| H193 | C19 | C17 | N15 | 24.6° | 124.9° |
| O18 | C17 | N15 | C16 | 178.8° | 5.5° |
| O18 | C17 | N15 | C14 | 1.0° | 174.5° |
| C17 | N15 | C16 | C14 | 179.8° | 180.0° |
| C17 | N15 | C16 | H161 | 50.3° | 5.0° |
| C17 | N15 | C16 | H162 | 69.8° | 115.0° |
| C17 | N15 | C16 | H163 | 170.2° | 125.1° |
| C17 | N15 | C14 | C13 | 105.6° | 84.7° |
| C17 | N15 | C14 | H141 | 14.2° | 35.3° |
| C17 | N15 | C14 | H142 | 134.4° | 155.3° |
| N15 | C16 | H161 | H162 | 120.0° | 120.0° |
| N15 | C16 | H161 | H163 | 120.0° | 120.0° |
| N15 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | N15 | C14 | C13 | 74.5° | 95.2° |
| C16 | N15 | C14 | H141 | 165.6° | 144.7° |
| C16 | N15 | C14 | H142 | 45.5° | 24.8° |
| C14 | N15 | C16 | H161 | 129.5° | 175.0° |
| C14 | N15 | C16 | H162 | 110.4° | 65.0° |
| C14 | N15 | C16 | H163 | 9.6° | 55.0° |
| N15 | C14 | C13 | H141 | 119.9° | 120.0° |
| N15 | C14 | C13 | H142 | 120.0° | 120.0° |
| N15 | C14 | H141 | H142 | 119.9° | 120.0° |
| N15 | C14 | C13 | N11 | 66.2° | 180.0° |
| N15 | C14 | C13 | H131 | 174.2° | 60.0° |
| N15 | C14 | C13 | H132 | 53.8° | 60.1° |
| H161 | C16 | H162 | H163 | 119.9° | 120.0° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C14 | C13 | N11 | H131 | 119.6° | 120.0° |
| C14 | C13 | N11 | H132 | 120.0° | 120.0° |
| C14 | C13 | H131 | H132 | 119.7° | 120.0° |
| C14 | C13 | N11 | C12 | 99.8° | 76.2° |
| C14 | C13 | N11 | C4 | 82.1° | 170.0° |
| H141 | C14 | C13 | N11 | 53.7° | 60.0° |
| H141 | C14 | C13 | H131 | 65.9° | 180.0° |
| H141 | C14 | C13 | H132 | 173.7° | 60.0° |
| H142 | C14 | C13 | N11 | 173.8° | 60.0° |
| H142 | C14 | C13 | H131 | 54.2° | 60.0° |
| H142 | C14 | C13 | H132 | 66.2° | 180.0° |
| N11 | C13 | H131 | H132 | 119.7° | 120.0° |
| C13 | N11 | C12 | C4 | 178.1° | 113.8° |
| C13 | N11 | C12 | H121 | 123.3° | 180.0° |
| C13 | N11 | C12 | H122 | 3.2° | 60.0° |
| C13 | N11 | C12 | H123 | 116.7° | 60.0° |
| C13 | N11 | C4 | C20 | 1.6° | 60.0° |
| H131 | C13 | N11 | C12 | 140.6° | 43.8° |
| H131 | C13 | N11 | C4 | 37.5° | 70.0° |
| H132 | C13 | N11 | C12 | 20.2° | 163.8° |
| H132 | C13 | N11 | C4 | 157.9° | 50.0° |
| N11 | C12 | H121 | H122 | 120.0° | 120.0° |
| N11 | C12 | H121 | H123 | 120.1° | 120.0° |
| N11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C12 | N11 | C4 | C20 | 179.5° | 53.8° |
| C4 | N11 | C12 | H121 | 54.8° | 66.2° |
| C4 | N11 | C12 | H122 | 174.8° | 173.8° |
| C4 | N11 | C12 | H123 | 65.2° | 53.8° |
| N11 | C4 | C20 | C21 | 179.8° | 180.0° |
| N11 | C4 | C20 | H20 | 0.3° | 0.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| C21 | C20 | C4 | H20 | 180.0° | 180.0° |
| H21 | C21 | C20 | C4 | 179.5° | 180.0° |
| H21 | C21 | C20 | H20 | 0.4° | 0.0° |
