4CP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | CL7 | sing | 1.74Å | 1.71Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | S8 | sing | 1.76Å | 1.75Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| S8 | C9 | sing | 1.81Å | 1.82Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C10 | O11 | doub | 1.21Å | 1.22Å | |
| C10 | N12 | sing | 1.35Å | 1.40Å | |
| N12 | C13 | sing | 1.47Å | 1.50Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | C25 | sing | 1.51Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.39Å | 1.45Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.39Å | 1.45Å | Aromatic |
| C18 | N21 | sing | 1.40Å | 1.46Å | |
| C19 | C20 | doub | 1.38Å | 1.44Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | C22 | sing | 1.38Å | 1.42Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C22 | N23 | doub | 1.30Å | 1.31Å | |
| C22 | N24 | sing | 1.38Å | 1.38Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å | |
| C25 | O26 | doub | 1.21Å | 1.22Å | |
| C25 | N27 | sing | 1.35Å | 1.39Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å | |
| N27 | H272 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.3° | 120.1° |
| C2 | C1 | CL7 | 120.0° | 119.9° |
| C1 | C2 | C3 | 120.0° | 120.1° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C6 | C1 | CL7 | 119.7° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.1° |
| C1 | C6 | H6 | 120.1° | 119.9° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.0° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.6° | 119.8° |
| C3 | C4 | S8 | 118.6° | 120.1° |
| C5 | C4 | S8 | 121.8° | 120.1° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | S8 | C9 | 114.0° | 100.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| S8 | C9 | C10 | 111.7° | 109.4° |
| S8 | C9 | H9C1 | 108.3° | 109.5° |
| S8 | C9 | H9C2 | 108.8° | 109.5° |
| C10 | C9 | H9C1 | 108.2° | 109.5° |
| C10 | C9 | H9C2 | 108.8° | 109.4° |
| C9 | C10 | O11 | 117.8° | 120.0° |
| C9 | C10 | N12 | 123.1° | 120.0° |
| H9C1 | C9 | H9C2 | 111.2° | 109.5° |
| O11 | C10 | N12 | 119.2° | 120.0° |
| C10 | N12 | C13 | 126.4° | 120.0° |
| C10 | N12 | H12 | 116.8° | 120.0° |
| C13 | N12 | H12 | 116.8° | 120.0° |
| N12 | C13 | C14 | 108.8° | 109.5° |
| N12 | C13 | C25 | 109.7° | 109.5° |
| N12 | C13 | H13 | 109.9° | 109.4° |
| C14 | C13 | C25 | 109.9° | 109.5° |
| C14 | C13 | H13 | 109.7° | 109.5° |
| C13 | C14 | C15 | 117.6° | 109.5° |
| C13 | C14 | H141 | 104.9° | 109.5° |
| C13 | C14 | H142 | 106.8° | 109.5° |
| C25 | C13 | H13 | 108.8° | 109.5° |
| C13 | C25 | O26 | 119.5° | 120.0° |
| C13 | C25 | N27 | 122.0° | 120.0° |
| C15 | C14 | H141 | 105.0° | 109.5° |
| C15 | C14 | H142 | 106.8° | 109.5° |
| C14 | C15 | C16 | 118.7° | 119.9° |
| C14 | C15 | C20 | 121.8° | 119.9° |
| H141 | C14 | H142 | 116.1° | 109.5° |
| C16 | C15 | C20 | 119.4° | 120.2° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C15 | C20 | C19 | 120.2° | 120.0° |
| C15 | C20 | H20 | 119.9° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.7° | 119.9° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C18 | C17 | H17 | 119.6° | 120.1° |
| C17 | C18 | C19 | 118.2° | 119.9° |
| C17 | C18 | N21 | 124.6° | 120.0° |
| C19 | C18 | N21 | 117.2° | 120.1° |
| C18 | C19 | C20 | 121.0° | 119.9° |
| C18 | C19 | H19 | 119.5° | 120.0° |
| C18 | N21 | C22 | 131.6° | 120.0° |
| C18 | N21 | H21 | 114.1° | 120.1° |
| C20 | C19 | H19 | 119.5° | 120.1° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C22 | N21 | H21 | 114.2° | 120.0° |
| N21 | C22 | N23 | 123.2° | 120.1° |
| N21 | C22 | N24 | 118.2° | 120.0° |
| N23 | C22 | N24 | 118.6° | 120.0° |
| C22 | N23 | H23 | 110.4° | 120.1° |
| C22 | N24 | H241 | 124.8° | 120.0° |
| C22 | N24 | H242 | 110.3° | 120.0° |
| H241 | N24 | H242 | 124.9° | 120.0° |
| O26 | C25 | N27 | 118.5° | 120.0° |
| C25 | N27 | H271 | 125.3° | 120.0° |
| C25 | N27 | H272 | 109.5° | 120.0° |
| H271 | N27 | H272 | 125.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | CL7 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| CL7 | C1 | C2 | C3 | 179.9° | 180.0° |
| CL7 | C1 | C2 | H2 | 0.1° | 0.1° |
| CL7 | C1 | C6 | C5 | 179.9° | 179.7° |
| CL7 | C1 | C6 | H6 | 0.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | S8 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | S8 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | S8 | C9 | 136.4° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.8° |
| H3 | C3 | C4 | S8 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C4 | S8 | C9 | 43.5° | 0.3° |
| S8 | C4 | C5 | C6 | 180.0° | 179.8° |
| S8 | C4 | C5 | H5 | 0.0° | 0.2° |
| C4 | S8 | C9 | C10 | 91.7° | 180.0° |
| C4 | S8 | C9 | H9C1 | 149.2° | 60.0° |
| C4 | S8 | C9 | H9C2 | 28.3° | 60.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.2° |
| S8 | C9 | C10 | H9C1 | 119.1° | 120.0° |
| S8 | C9 | C10 | H9C2 | 120.0° | 120.0° |
| S8 | C9 | H9C1 | H9C2 | 119.4° | 120.0° |
| S8 | C9 | C10 | O11 | 179.8° | 0.1° |
| S8 | C9 | C10 | N12 | 0.2° | 180.0° |
| C10 | C9 | H9C1 | H9C2 | 119.4° | 120.0° |
| C9 | C10 | O11 | N12 | 179.9° | 179.9° |
| C9 | C10 | N12 | C13 | 179.9° | 180.0° |
| C9 | C10 | N12 | H12 | 0.0° | 0.0° |
| H9C1 | C9 | C10 | O11 | 61.1° | 120.0° |
| H9C1 | C9 | C10 | N12 | 118.8° | 60.0° |
| H9C2 | C9 | C10 | O11 | 59.8° | 120.0° |
| H9C2 | C9 | C10 | N12 | 120.3° | 60.0° |
| O11 | C10 | N12 | C13 | 0.1° | 0.0° |
| O11 | C10 | N12 | H12 | 179.9° | 179.9° |
| C10 | N12 | C13 | H12 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 103.4° | 155.0° |
| C10 | N12 | C13 | C25 | 136.4° | 85.0° |
| C10 | N12 | C13 | H13 | 16.8° | 35.0° |
| N12 | C13 | C14 | C25 | 120.1° | 120.0° |
| N12 | C13 | C14 | H13 | 120.3° | 119.9° |
| N12 | C13 | C25 | H13 | 120.3° | 119.9° |
| N12 | C13 | C14 | C15 | 60.6° | 65.0° |
| N12 | C13 | C14 | H141 | 176.8° | 175.0° |
| N12 | C13 | C14 | H142 | 59.4° | 55.0° |
| N12 | C13 | C25 | O26 | 9.0° | 0.0° |
| N12 | C13 | C25 | N27 | 170.5° | 180.0° |
| H12 | N12 | C13 | C14 | 76.6° | 25.0° |
| H12 | N12 | C13 | C25 | 43.6° | 95.0° |
| H12 | N12 | C13 | H13 | 163.2° | 145.0° |
| C14 | C13 | C25 | H13 | 120.1° | 120.1° |
| C13 | C14 | C15 | H141 | 116.2° | 120.0° |
| C13 | C14 | C15 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H142 | 117.7° | 120.0° |
| C13 | C14 | C15 | C16 | 105.7° | 90.0° |
| C13 | C14 | C15 | C20 | 74.5° | 89.9° |
| C14 | C13 | C25 | O26 | 110.6° | 120.0° |
| C14 | C13 | C25 | N27 | 69.9° | 60.0° |
| C25 | C13 | C14 | C15 | 179.3° | 175.0° |
| C25 | C13 | C14 | H141 | 63.1° | 55.0° |
| C25 | C13 | C14 | H142 | 60.7° | 65.0° |
| C13 | C25 | O26 | N27 | 179.6° | 180.0° |
| C13 | C25 | N27 | H271 | 179.8° | 0.0° |
| C13 | C25 | N27 | H272 | 0.3° | 180.0° |
| H13 | C13 | C14 | C15 | 59.7° | 54.9° |
| H13 | C13 | C14 | H141 | 56.5° | 65.1° |
| H13 | C13 | C14 | H142 | 179.7° | 174.9° |
| H13 | C13 | C25 | O26 | 129.3° | 119.9° |
| H13 | C13 | C25 | N27 | 50.2° | 60.0° |
| C15 | C14 | H141 | H142 | 117.7° | 120.0° |
| C14 | C15 | C16 | C20 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C14 | C15 | C16 | H16 | 0.2° | 0.0° |
| C14 | C15 | C20 | C19 | 179.9° | 179.8° |
| C14 | C15 | C20 | H20 | 0.1° | 0.0° |
| H141 | C14 | C15 | C16 | 138.1° | 150.0° |
| H141 | C14 | C15 | C20 | 41.6° | 30.0° |
| H142 | C14 | C15 | C16 | 14.3° | 30.0° |
| H142 | C14 | C15 | C20 | 165.4° | 150.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.2° |
| C16 | C15 | C20 | H20 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C20 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C20 | C19 | C18 | 0.3° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.8° |
| C15 | C20 | C19 | H19 | 179.7° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C16 | C17 | C18 | N21 | 180.0° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| C17 | C18 | C19 | N21 | 179.8° | 179.7° |
| C17 | C18 | C19 | C20 | 0.3° | 0.5° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C17 | C18 | N21 | C22 | 0.5° | 146.8° |
| C17 | C18 | N21 | H21 | 179.5° | 33.2° |
| H17 | C17 | C18 | C19 | 179.7° | 179.7° |
| H17 | C17 | C18 | N21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.5° |
| C18 | C19 | C20 | H20 | 179.7° | 179.7° |
| C19 | C18 | N21 | C22 | 179.8° | 33.5° |
| C19 | C18 | N21 | H21 | 0.2° | 146.5° |
| N21 | C18 | C19 | C20 | 179.9° | 179.8° |
| N21 | C18 | C19 | H19 | 0.1° | 0.3° |
| C18 | N21 | C22 | H21 | 180.0° | 180.0° |
| C18 | N21 | C22 | N23 | 0.1° | 5.6° |
| C18 | N21 | C22 | N24 | 179.9° | 174.4° |
| H19 | C19 | C20 | H20 | 0.3° | 0.2° |
| N21 | C22 | N23 | N24 | 180.0° | 180.0° |
| N21 | C22 | N23 | H23 | 180.0° | 180.0° |
| N21 | C22 | N24 | H241 | 180.0° | 6.1° |
| N21 | C22 | N24 | H242 | 0.0° | 173.7° |
| H21 | N21 | C22 | N23 | 179.9° | 174.4° |
| H21 | N21 | C22 | N24 | 0.1° | 5.6° |
| N23 | C22 | N24 | H241 | 0.0° | 173.9° |
| N23 | C22 | N24 | H242 | 180.0° | 6.3° |
| N24 | C22 | N23 | H23 | 0.0° | 0.0° |
| C22 | N24 | H241 | H242 | 180.0° | 179.8° |
| O26 | C25 | N27 | H271 | 0.2° | 180.0° |
| O26 | C25 | N27 | H272 | 179.8° | 0.0° |
| C25 | N27 | H271 | H272 | 180.0° | 180.0° |
