NYX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| N5 | C3 | sing | 1.35Å | 1.33Å | |
| N5 | C6 | sing | 1.47Å | 1.46Å | |
| C3 | O4 | doub | 1.21Å | 1.22Å | |
| C14 | N13 | doub | 1.30Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.39Å | Aromatic |
| N13 | N11 | sing | 1.40Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C7 | sing | 1.36Å | 1.40Å | Aromatic |
| C15 | C10 | sing | 1.41Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | CL1 | sing | 1.80Å | 1.07Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.08Å | 1.08Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å | |
| N11 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | N5 | 116.5° | 120.0° |
| C2 | C3 | O4 | 120.0° | 120.0° |
| C3 | C2 | H18 | 109.5° | 109.4° |
| C3 | C2 | H17 | 109.5° | 109.5° |
| C3 | C2 | CL1 | 109.2° | 109.5° |
| C3 | N5 | C6 | 122.4° | 119.9° |
| N5 | C3 | O4 | 123.5° | 120.0° |
| C3 | N5 | H19 | 118.8° | 120.0° |
| N5 | C6 | C7 | 111.4° | 109.4° |
| N5 | C6 | H21 | 109.0° | 109.5° |
| N5 | C6 | H20 | 109.0° | 109.5° |
| C6 | N5 | H19 | 118.8° | 120.1° |
| N13 | C14 | C15 | 110.9° | 107.8° |
| C14 | N13 | N11 | 105.8° | 110.1° |
| N13 | C14 | H24 | 124.6° | 126.2° |
| C14 | C15 | C16 | 135.6° | 134.0° |
| C14 | C15 | C10 | 105.4° | 106.3° |
| C15 | C14 | H24 | 124.6° | 126.1° |
| N13 | N11 | C10 | 110.5° | 109.1° |
| N13 | N11 | H12 | 124.8° | 125.4° |
| C15 | C16 | C7 | 120.2° | 119.7° |
| C16 | C15 | C10 | 119.0° | 119.6° |
| C15 | C16 | H25 | 119.9° | 120.2° |
| C16 | C7 | C6 | 121.3° | 119.7° |
| C16 | C7 | C8 | 118.8° | 120.6° |
| C7 | C16 | H25 | 119.9° | 120.2° |
| C15 | C10 | N11 | 107.4° | 106.7° |
| C15 | C10 | C9 | 121.5° | 119.4° |
| C6 | C7 | C8 | 119.9° | 119.7° |
| C7 | C6 | H21 | 109.0° | 109.5° |
| C7 | C6 | H20 | 109.0° | 109.5° |
| C7 | C8 | C9 | 120.8° | 120.9° |
| C7 | C8 | H22 | 119.6° | 119.6° |
| N11 | C10 | C9 | 131.1° | 133.9° |
| C10 | N11 | H12 | 124.7° | 125.5° |
| C10 | C9 | C8 | 119.7° | 119.8° |
| C10 | C9 | H23 | 120.1° | 120.1° |
| C9 | C8 | H22 | 119.6° | 119.5° |
| C8 | C9 | H23 | 120.2° | 120.1° |
| H18 | C2 | H17 | 109.5° | 109.5° |
| H18 | C2 | CL1 | 109.5° | 109.5° |
| H17 | C2 | CL1 | 109.5° | 109.5° |
| H21 | C6 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | N5 | O4 | 179.9° | 180.0° |
| C2 | C3 | N5 | C6 | 174.4° | 180.0° |
| C3 | C2 | H18 | H17 | 120.1° | 120.0° |
| C3 | C2 | H18 | CL1 | 119.7° | 120.0° |
| C3 | C2 | H17 | CL1 | 119.7° | 120.0° |
| C2 | C3 | N5 | H19 | 5.6° | 0.0° |
| C3 | N5 | C6 | H19 | 180.0° | 180.0° |
| C3 | N5 | C6 | C7 | 87.4° | 180.0° |
| N5 | C3 | C2 | H18 | 120.7° | 60.0° |
| N5 | C3 | C2 | H17 | 0.5° | 60.0° |
| N5 | C3 | C2 | CL1 | 119.4° | 180.0° |
| C3 | N5 | C6 | H21 | 152.3° | 60.0° |
| C3 | N5 | C6 | H20 | 32.9° | 60.0° |
| C6 | N5 | C3 | O4 | 5.5° | 0.0° |
| N5 | C6 | C7 | C16 | 100.4° | 90.3° |
| N5 | C6 | C7 | H21 | 120.3° | 120.0° |
| N5 | C6 | C7 | H20 | 120.3° | 120.0° |
| N5 | C6 | C7 | C8 | 79.5° | 90.0° |
| N5 | C6 | H21 | H20 | 119.1° | 120.0° |
| O4 | C3 | C2 | H18 | 59.4° | 120.0° |
| O4 | C3 | C2 | H17 | 179.5° | 120.0° |
| O4 | C3 | C2 | CL1 | 60.5° | 0.0° |
| O4 | C3 | N5 | H19 | 174.5° | 180.0° |
| N13 | C14 | C15 | H24 | 180.0° | 179.9° |
| N13 | C14 | C15 | C16 | 179.9° | 179.7° |
| N13 | C14 | C15 | C10 | 0.1° | 0.1° |
| C14 | N13 | N11 | C10 | 0.1° | 0.2° |
| C14 | N13 | N11 | H12 | 179.9° | 179.9° |
| C15 | C14 | N13 | N11 | 0.1° | 0.0° |
| C14 | C15 | C16 | C10 | 180.0° | 179.6° |
| C14 | C15 | C16 | C7 | 180.0° | 179.6° |
| C14 | C15 | C10 | N11 | 0.0° | 0.2° |
| C14 | C15 | C10 | C9 | 179.9° | 180.0° |
| C14 | C15 | C16 | H25 | 0.0° | 0.4° |
| N13 | N11 | C10 | C15 | 0.0° | 0.3° |
| N13 | N11 | C10 | H12 | 180.0° | 179.9° |
| N13 | N11 | C10 | C9 | 179.9° | 180.0° |
| N11 | N13 | C14 | H24 | 179.9° | 179.9° |
| C15 | C16 | C7 | H25 | 180.0° | 180.0° |
| C15 | C16 | C7 | C6 | 179.8° | 179.9° |
| C15 | C16 | C7 | C8 | 0.0° | 0.3° |
| C16 | C15 | C10 | N11 | 180.0° | 179.9° |
| C16 | C15 | C10 | C9 | 0.1° | 0.3° |
| C16 | C15 | C14 | H24 | 0.1° | 0.3° |
| C7 | C16 | C15 | C10 | 0.0° | 0.0° |
| C16 | C7 | C6 | C8 | 179.9° | 179.7° |
| C16 | C7 | C8 | C9 | 0.1° | 0.3° |
| C16 | C7 | C6 | H21 | 19.9° | 29.7° |
| C16 | C7 | C6 | H20 | 139.3° | 149.7° |
| C16 | C7 | C8 | H22 | 179.9° | 179.7° |
| C15 | C10 | N11 | C9 | 179.9° | 179.7° |
| C15 | C10 | C9 | C8 | 0.2° | 0.3° |
| C10 | C15 | C14 | H24 | 179.9° | 179.9° |
| C10 | C15 | C16 | H25 | 180.0° | 180.0° |
| C15 | C10 | C9 | H23 | 179.8° | 179.8° |
| C15 | C10 | N11 | H12 | 179.9° | 179.8° |
| C6 | C7 | C8 | C9 | 179.8° | 179.9° |
| C7 | C6 | H21 | H20 | 119.1° | 120.0° |
| C6 | C7 | C8 | H22 | 0.2° | 0.1° |
| C6 | C7 | C16 | H25 | 0.1° | 0.0° |
| C7 | C6 | N5 | H19 | 92.7° | 0.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H22 | 180.0° | 180.0° |
| C8 | C7 | C6 | H21 | 160.2° | 150.0° |
| C8 | C7 | C6 | H20 | 40.8° | 29.9° |
| C8 | C7 | C16 | H25 | 180.0° | 179.7° |
| C7 | C8 | C9 | H23 | 179.8° | 179.9° |
| N11 | C10 | C9 | C8 | 180.0° | 180.0° |
| N11 | C10 | C9 | H23 | 0.1° | 0.1° |
| C10 | C9 | C8 | H23 | 180.0° | 179.9° |
| C10 | C9 | C8 | H22 | 179.8° | 179.9° |
| C9 | C10 | N11 | H12 | 0.0° | 0.1° |
| H18 | C2 | H17 | CL1 | 120.1° | 120.0° |
| H21 | C6 | N5 | H19 | 27.7° | 120.0° |
| H20 | C6 | N5 | H19 | 147.0° | 120.0° |
| H22 | C8 | C9 | H23 | 0.2° | 0.1° |
