54R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C9 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | CL | sing | 1.74Å | 1.73Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | H15 | sing | 1.01Å | 1.00Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.3° | 120.2° |
| C16 | C17 | C12 | 120.7° | 119.8° |
| C17 | C16 | H12 | 119.9° | 119.9° |
| C16 | C17 | H13 | 119.7° | 120.1° |
| C16 | C15 | C14 | 119.7° | 120.2° |
| C16 | C15 | H11 | 120.1° | 119.9° |
| C15 | C16 | H12 | 119.8° | 120.0° |
| C17 | C12 | C9 | 120.9° | 120.1° |
| C17 | C12 | C13 | 118.1° | 119.7° |
| C12 | C17 | H13 | 119.6° | 120.0° |
| C15 | C14 | C13 | 120.3° | 120.1° |
| C15 | C14 | H10 | 119.9° | 120.0° |
| C14 | C15 | H11 | 120.2° | 119.9° |
| C7 | C8 | C9 | 120.9° | 119.9° |
| C8 | C7 | C6 | 121.2° | 120.1° |
| C8 | C7 | H7 | 119.4° | 119.9° |
| C7 | C8 | H8 | 119.5° | 120.1° |
| C8 | C9 | C12 | 119.3° | 120.1° |
| C8 | C9 | C10 | 117.4° | 119.7° |
| C9 | C8 | H8 | 119.6° | 120.1° |
| C9 | C12 | C13 | 121.0° | 120.1° |
| C12 | C9 | C10 | 123.2° | 120.1° |
| C12 | C13 | C14 | 120.8° | 119.9° |
| C12 | C13 | H14 | 119.6° | 120.1° |
| C7 | C6 | C5 | 120.8° | 119.8° |
| C7 | C6 | C11 | 118.4° | 120.3° |
| C6 | C7 | H7 | 119.4° | 120.0° |
| C13 | C14 | H10 | 119.9° | 119.9° |
| C14 | C13 | H14 | 119.6° | 120.0° |
| C9 | C10 | C11 | 121.8° | 119.8° |
| C9 | C10 | CL | 120.1° | 120.1° |
| C5 | C6 | C11 | 120.8° | 119.9° |
| C6 | C5 | N1 | 113.0° | 109.5° |
| C6 | C5 | H5 | 108.6° | 109.5° |
| C6 | C5 | H6 | 108.6° | 109.5° |
| C6 | C11 | C10 | 120.3° | 120.1° |
| C6 | C11 | H9 | 119.8° | 120.0° |
| C11 | C10 | CL | 118.1° | 120.1° |
| C10 | C11 | H9 | 119.8° | 119.9° |
| C5 | N1 | C4 | 112.7° | 111.1° |
| N1 | C5 | H5 | 108.6° | 109.4° |
| N1 | C5 | H6 | 108.6° | 109.5° |
| C5 | N1 | H15 | 108.7° | 111.0° |
| N1 | C4 | C3 | 112.3° | 109.5° |
| N1 | C4 | H3 | 108.8° | 109.4° |
| N1 | C4 | H4 | 108.8° | 109.4° |
| C4 | N1 | H15 | 108.6° | 111.0° |
| C4 | C3 | C2 | 113.9° | 109.5° |
| C4 | C3 | H1 | 108.4° | 109.5° |
| C4 | C3 | H2 | 108.4° | 109.4° |
| C3 | C4 | H3 | 108.7° | 109.5° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| C3 | C2 | N | 111.9° | 109.5° |
| C2 | C3 | H1 | 108.3° | 109.5° |
| C2 | C3 | H2 | 108.4° | 109.5° |
| C3 | C2 | H17 | 108.9° | 109.5° |
| C3 | C2 | H18 | 108.8° | 109.5° |
| C2 | N | C1 | 122.9° | 120.0° |
| N | C2 | H17 | 108.9° | 109.5° |
| N | C2 | H18 | 108.9° | 109.5° |
| C2 | N | H19 | 118.6° | 120.0° |
| N | C1 | O | 121.9° | 120.0° |
| N | C1 | C | 116.1° | 120.0° |
| C1 | N | H19 | 118.6° | 120.0° |
| O | C1 | C | 122.0° | 120.0° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.4° | 109.5° |
| H20 | C | H21 | 109.5° | 109.4° |
| H20 | C | H22 | 109.5° | 109.4° |
| H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H12 | 180.0° | 179.9° |
| C16 | C17 | C12 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C16 | C17 | C12 | C9 | 180.0° | 179.9° |
| C16 | C17 | C12 | C13 | 0.1° | 0.2° |
| C17 | C16 | C15 | H11 | 179.9° | 180.0° |
| C15 | C16 | C17 | C12 | 0.1° | 0.1° |
| C16 | C15 | C14 | H11 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.0° | 0.3° |
| C16 | C15 | C14 | H10 | 179.9° | 179.7° |
| C15 | C16 | C17 | H13 | 179.8° | 180.0° |
| C17 | C12 | C9 | C8 | 112.9° | 49.7° |
| C17 | C12 | C9 | C13 | 179.9° | 179.7° |
| C17 | C12 | C13 | C14 | 0.1° | 0.2° |
| C17 | C12 | C9 | C10 | 65.8° | 130.2° |
| C12 | C17 | C16 | H12 | 179.9° | 180.0° |
| C17 | C12 | C13 | H14 | 179.9° | 179.7° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | H12 | 179.9° | 179.8° |
| C15 | C14 | C13 | H14 | 179.9° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C12 | 178.2° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.6° | 0.1° |
| C8 | C7 | C6 | C5 | 179.2° | 179.7° |
| C8 | C7 | C6 | C11 | 0.3° | 0.1° |
| C8 | C9 | C12 | C10 | 178.7° | 179.9° |
| C8 | C9 | C12 | C13 | 67.2° | 130.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C8 | C9 | C10 | C11 | 0.8° | 0.1° |
| C8 | C9 | C10 | CL | 179.1° | 179.9° |
| C9 | C8 | C7 | H7 | 180.0° | 179.7° |
| C9 | C12 | C13 | C14 | 180.0° | 179.9° |
| C12 | C9 | C10 | C11 | 177.9° | 180.0° |
| C12 | C9 | C10 | CL | 2.2° | 0.1° |
| C12 | C9 | C8 | H8 | 1.8° | 0.1° |
| C9 | C12 | C17 | H13 | 0.0° | 0.0° |
| C9 | C12 | C13 | H14 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C13 | C12 | C9 | C10 | 114.1° | 50.1° |
| C12 | C13 | C14 | H10 | 179.9° | 180.0° |
| C13 | C12 | C17 | H13 | 179.9° | 179.7° |
| C7 | C6 | C5 | C11 | 179.5° | 179.7° |
| C7 | C6 | C11 | C10 | 0.1° | 0.0° |
| C7 | C6 | C5 | N1 | 163.4° | 90.0° |
| C7 | C6 | C5 | H5 | 42.9° | 150.0° |
| C7 | C6 | C5 | H6 | 76.0° | 30.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | C11 | H9 | 179.9° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.5° | 0.0° |
| C9 | C10 | C11 | CL | 179.9° | 180.0° |
| C10 | C9 | C8 | H8 | 179.4° | 180.0° |
| C9 | C10 | C11 | H9 | 179.6° | 180.0° |
| C5 | C6 | C11 | C10 | 179.4° | 179.7° |
| C6 | C5 | N1 | H5 | 120.5° | 120.1° |
| C6 | C5 | N1 | H6 | 120.5° | 120.0° |
| C6 | C5 | N1 | C4 | 139.7° | 180.0° |
| C6 | C5 | H5 | H6 | 118.4° | 120.0° |
| C5 | C6 | C7 | H7 | 0.8° | 0.1° |
| C5 | C6 | C11 | H9 | 0.6° | 0.3° |
| C6 | C5 | N1 | H15 | 19.3° | 56.0° |
| C6 | C11 | C10 | H9 | 180.0° | 180.0° |
| C6 | C11 | C10 | CL | 179.4° | 180.0° |
| C11 | C6 | C5 | N1 | 17.1° | 90.3° |
| C11 | C6 | C5 | H5 | 137.7° | 29.7° |
| C11 | C6 | C5 | H6 | 103.4° | 149.7° |
| C11 | C6 | C7 | H7 | 179.7° | 179.8° |
| CL | C10 | C11 | H9 | 0.5° | 0.0° |
| C5 | N1 | C4 | H15 | 120.5° | 124.0° |
| C5 | N1 | C4 | C3 | 155.1° | 180.0° |
| C5 | N1 | C4 | H3 | 34.7° | 60.0° |
| C5 | N1 | C4 | H4 | 84.5° | 59.9° |
| N1 | C5 | H5 | H6 | 118.4° | 119.9° |
| N1 | C4 | C3 | H3 | 120.4° | 120.0° |
| N1 | C4 | C3 | H4 | 120.4° | 120.0° |
| N1 | C4 | C3 | C2 | 170.8° | 180.0° |
| N1 | C4 | C3 | H1 | 50.2° | 60.0° |
| N1 | C4 | C3 | H2 | 68.5° | 60.0° |
| N1 | C4 | H3 | H4 | 118.7° | 119.9° |
| C4 | N1 | C5 | H5 | 99.7° | 59.9° |
| C4 | N1 | C5 | H6 | 19.2° | 60.0° |
| C4 | C3 | C2 | H1 | 120.6° | 120.0° |
| C4 | C3 | C2 | H2 | 120.6° | 120.0° |
| C4 | C3 | C2 | N | 157.3° | 180.0° |
| C4 | C3 | H1 | H2 | 118.0° | 120.0° |
| C3 | C4 | H3 | H4 | 118.7° | 120.0° |
| C3 | C4 | N1 | H15 | 84.4° | 56.0° |
| C4 | C3 | C2 | H17 | 82.3° | 60.0° |
| C4 | C3 | C2 | H18 | 37.0° | 60.0° |
| C3 | C2 | N | H17 | 120.4° | 120.0° |
| C3 | C2 | N | H18 | 120.3° | 120.0° |
| C3 | C2 | N | C1 | 127.2° | 180.0° |
| C2 | C3 | H1 | H2 | 118.0° | 120.0° |
| C2 | C3 | C4 | H3 | 68.7° | 60.0° |
| C2 | C3 | C4 | H4 | 50.4° | 60.0° |
| C3 | C2 | H17 | H18 | 118.9° | 120.0° |
| C3 | C2 | N | H19 | 52.8° | 0.1° |
| C2 | N | C1 | H19 | 180.0° | 179.9° |
| C2 | N | C1 | O | 18.0° | 0.3° |
| C2 | N | C1 | C | 162.0° | 180.0° |
| N | C2 | C3 | H1 | 36.7° | 60.0° |
| N | C2 | C3 | H2 | 82.0° | 60.0° |
| N | C2 | H17 | H18 | 118.9° | 120.0° |
| N | C1 | O | C | 180.0° | 179.7° |
| C1 | N | C2 | H17 | 6.8° | 60.0° |
| C1 | N | C2 | H18 | 112.5° | 60.0° |
| N | C1 | C | H20 | 180.0° | 0.0° |
| N | C1 | C | H21 | 60.0° | 120.0° |
| N | C1 | C | H22 | 60.0° | 120.0° |
| O | C1 | N | H19 | 162.0° | 179.8° |
| O | C1 | C | H20 | 0.0° | 179.7° |
| O | C1 | C | H21 | 120.0° | 60.3° |
| O | C1 | C | H22 | 120.0° | 59.7° |
| C | C1 | N | H19 | 18.0° | 0.1° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H22 | 120.0° | 120.1° |
| H1 | C3 | C4 | H3 | 170.6° | 60.0° |
| H1 | C3 | C4 | H4 | 70.2° | 180.0° |
| H1 | C3 | C2 | H17 | 157.1° | 179.9° |
| H1 | C3 | C2 | H18 | 83.7° | 60.0° |
| H2 | C3 | C4 | H3 | 51.9° | 180.0° |
| H2 | C3 | C4 | H4 | 171.1° | 60.0° |
| H2 | C3 | C2 | H17 | 38.4° | 60.0° |
| H2 | C3 | C2 | H18 | 157.6° | 180.0° |
| H3 | C4 | N1 | H15 | 155.2° | 64.0° |
| H4 | C4 | N1 | H15 | 36.0° | 176.1° |
| H5 | C5 | N1 | H15 | 139.8° | 176.1° |
| H6 | C5 | N1 | H15 | 101.3° | 64.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.2° |
| H10 | C14 | C15 | H11 | 0.0° | 0.0° |
| H10 | C14 | C13 | H14 | 0.1° | 0.1° |
| H11 | C15 | C16 | H12 | 0.1° | 0.0° |
| H12 | C16 | C17 | H13 | 0.1° | 0.1° |
| H17 | C2 | N | H19 | 173.2° | 120.0° |
| H18 | C2 | N | H19 | 67.5° | 120.0° |
| H20 | C | H21 | H22 | 120.0° | 119.9° |
