R93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| C9 | C35 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C34 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C35 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | O25 | sing | 1.36Å | 1.42Å | |
| C26 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C32 | sing | 1.51Å | 1.53Å | |
| C29 | C30 | doub | 1.40Å | 1.39Å | Aromatic |
| O25 | C23 | sing | 1.35Å | 1.42Å | |
| C23 | N21 | sing | 1.36Å | 1.35Å | Aromatic |
| C23 | N22 | doub | 1.31Å | 1.35Å | Aromatic |
| N21 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N22 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.74Å | |
| C7 | C2 | sing | 1.48Å | 1.56Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C34 | sing | 1.48Å | 1.54Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C33 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | sing | 1.40Å | 1.38Å | Aromatic |
| C30 | C18 | sing | 1.48Å | 1.51Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | O23 | sing | 1.36Å | 1.41Å | |
| C18 | N8 | sing | 1.35Å | 1.46Å | |
| C18 | O20 | doub | 1.22Å | 1.22Å | |
| N8 | O21 | sing | 1.42Å | 1.46Å | |
| N8 | H1 | sing | 0.97Å | 1.00Å | |
| O21 | H2 | sing | 0.97Å | 0.95Å | |
| C32 | H3 | sing | 1.09Å | 1.10Å | |
| C32 | H4 | sing | 1.09Å | 1.10Å | |
| C32 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.08Å | 1.08Å | |
| C31 | H8 | sing | 1.08Å | 1.08Å | |
| N21 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C35 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| O23 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C27 | C26 | 119.8° | 120.2° |
| C27 | C28 | C29 | 119.5° | 120.2° |
| C27 | C28 | H6 | 120.3° | 119.9° |
| C28 | C27 | H7 | 120.1° | 119.9° |
| C27 | C26 | O25 | 121.6° | 120.0° |
| C27 | C26 | C31 | 120.0° | 120.1° |
| C26 | C27 | H7 | 120.1° | 119.9° |
| C28 | C29 | C32 | 121.7° | 120.0° |
| C28 | C29 | C30 | 119.8° | 120.0° |
| C29 | C28 | H6 | 120.3° | 119.9° |
| C6 | C21 | C2 | 121.9° | 120.0° |
| C21 | C6 | C5 | 119.5° | 120.0° |
| C6 | C21 | H13 | 119.1° | 119.9° |
| C21 | C6 | H16 | 120.2° | 120.0° |
| C21 | C2 | C7 | 118.6° | 120.0° |
| C21 | C2 | C3 | 118.5° | 120.0° |
| C2 | C21 | H13 | 119.0° | 120.0° |
| C35 | C9 | C34 | 120.2° | 119.9° |
| C9 | C35 | C33 | 120.0° | 120.3° |
| C35 | C9 | H17 | 119.9° | 120.1° |
| C9 | C35 | H18 | 120.0° | 119.8° |
| C9 | C34 | C5 | 119.1° | 120.1° |
| C9 | C34 | C1 | 119.3° | 119.7° |
| C34 | C9 | H17 | 119.9° | 120.0° |
| C6 | C5 | C34 | 121.5° | 120.0° |
| C6 | C5 | C4 | 119.7° | 120.0° |
| C5 | C6 | H16 | 120.3° | 120.0° |
| C35 | C33 | C8 | 119.8° | 120.3° |
| C33 | C35 | H18 | 120.0° | 119.9° |
| C35 | C33 | H19 | 120.1° | 119.8° |
| O25 | C26 | C31 | 118.4° | 119.9° |
| C26 | O25 | C23 | 114.5° | 118.0° |
| C26 | C31 | C30 | 119.9° | 119.8° |
| C26 | C31 | H8 | 120.0° | 120.1° |
| C32 | C29 | C30 | 118.5° | 120.0° |
| C29 | C32 | H3 | 109.5° | 109.5° |
| C29 | C32 | H4 | 109.5° | 109.5° |
| C29 | C32 | H5 | 109.4° | 109.5° |
| C29 | C30 | C31 | 121.0° | 119.8° |
| C29 | C30 | C18 | 119.4° | 120.1° |
| O25 | C23 | N21 | 123.1° | 125.0° |
| O25 | C23 | N22 | 127.9° | 125.0° |
| N21 | C23 | N22 | 109.0° | 110.0° |
| C23 | N21 | C12 | 107.8° | 107.3° |
| C23 | N21 | H9 | 126.1° | 126.3° |
| C23 | N22 | C13 | 108.8° | 109.6° |
| N21 | C12 | C13 | 107.0° | 106.1° |
| N21 | C12 | C11 | 131.9° | 133.8° |
| C12 | N21 | H9 | 126.1° | 126.4° |
| N22 | C13 | C12 | 107.4° | 107.0° |
| N22 | C13 | C14 | 133.7° | 133.3° |
| C13 | C12 | C11 | 121.1° | 120.2° |
| C12 | C13 | C14 | 118.9° | 119.6° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C12 | C11 | H10 | 120.1° | 120.0° |
| C13 | C14 | C7 | 120.8° | 119.7° |
| C13 | C14 | H12 | 119.6° | 120.2° |
| C11 | C10 | C7 | 120.1° | 120.3° |
| C11 | C10 | CL1 | 118.1° | 119.9° |
| C10 | C11 | H10 | 120.2° | 120.0° |
| C14 | C7 | C10 | 119.5° | 120.2° |
| C14 | C7 | C2 | 120.4° | 119.9° |
| C7 | C14 | H12 | 119.6° | 120.1° |
| C7 | C10 | CL1 | 121.8° | 119.8° |
| C10 | C7 | C2 | 120.1° | 119.9° |
| C7 | C2 | C3 | 122.9° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H14 | 119.8° | 120.0° |
| C34 | C5 | C4 | 118.8° | 120.0° |
| C5 | C34 | C1 | 121.6° | 120.2° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H15 | 119.9° | 120.0° |
| C34 | C1 | C8 | 120.5° | 119.7° |
| C34 | C1 | O23 | 120.3° | 120.1° |
| C33 | C8 | C1 | 120.1° | 120.1° |
| C8 | C33 | H19 | 120.1° | 119.8° |
| C33 | C8 | H20 | 120.0° | 120.0° |
| C31 | C30 | C18 | 119.5° | 120.1° |
| C30 | C31 | H8 | 120.1° | 120.1° |
| C30 | C18 | N8 | 119.8° | 120.0° |
| C30 | C18 | O20 | 119.7° | 120.0° |
| C4 | C3 | H14 | 119.8° | 120.0° |
| C3 | C4 | H15 | 120.0° | 120.0° |
| C8 | C1 | O23 | 119.1° | 120.1° |
| C1 | C8 | H20 | 120.0° | 120.0° |
| C1 | O23 | H21 | 109.5° | 114.0° |
| N8 | C18 | O20 | 120.5° | 120.0° |
| C18 | N8 | O21 | 109.6° | 120.0° |
| C18 | N8 | H1 | 125.2° | 120.0° |
| O21 | N8 | H1 | 125.2° | 120.0° |
| N8 | O21 | H2 | 109.5° | 114.0° |
| H3 | C32 | H4 | 109.5° | 109.4° |
| H3 | C32 | H5 | 109.4° | 109.5° |
| H4 | C32 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | C26 | H7 | 180.0° | 180.0° |
| C27 | C28 | C29 | H6 | 180.0° | 180.0° |
| C28 | C27 | C26 | O25 | 180.0° | 180.0° |
| C28 | C27 | C26 | C31 | 0.8° | 0.1° |
| C27 | C28 | C29 | C32 | 179.9° | 180.0° |
| C27 | C28 | C29 | C30 | 0.7° | 0.0° |
| C26 | C27 | C28 | C29 | 0.7° | 0.1° |
| C27 | C26 | O25 | C31 | 179.3° | 179.9° |
| C27 | C26 | O25 | C23 | 92.3° | 103.2° |
| C27 | C26 | C31 | C30 | 0.8° | 0.0° |
| C26 | C27 | C28 | H6 | 179.3° | 180.0° |
| C27 | C26 | C31 | H8 | 179.2° | 179.7° |
| C28 | C29 | C32 | C30 | 179.2° | 180.0° |
| C28 | C29 | C30 | C31 | 0.7° | 0.0° |
| C28 | C29 | C30 | C18 | 179.4° | 179.7° |
| C28 | C29 | C32 | H3 | 89.6° | 96.8° |
| C28 | C29 | C32 | H4 | 150.4° | 23.1° |
| C28 | C29 | C32 | H5 | 30.4° | 143.2° |
| C29 | C28 | C27 | H7 | 179.3° | 180.0° |
| C6 | C21 | C2 | H13 | 180.0° | 180.0° |
| C21 | C6 | C5 | H16 | 180.0° | 180.0° |
| C6 | C21 | C2 | C7 | 179.9° | 180.0° |
| C6 | C21 | C2 | C3 | 0.0° | 0.2° |
| C21 | C6 | C5 | C34 | 179.6° | 180.0° |
| C21 | C6 | C5 | C4 | 0.4° | 0.3° |
| C2 | C21 | C6 | C5 | 0.2° | 0.0° |
| C21 | C2 | C7 | C14 | 50.2° | 49.8° |
| C21 | C2 | C7 | C10 | 130.0° | 130.2° |
| C21 | C2 | C7 | C3 | 179.9° | 179.8° |
| C21 | C2 | C3 | C4 | 0.1° | 0.2° |
| C21 | C2 | C3 | H14 | 179.9° | 179.7° |
| C2 | C21 | C6 | H16 | 179.8° | 180.0° |
| C35 | C9 | C34 | H17 | 180.0° | 179.9° |
| C9 | C35 | C33 | H18 | 180.0° | 180.0° |
| C35 | C9 | C34 | C5 | 179.3° | 180.0° |
| C35 | C9 | C34 | C1 | 0.0° | 0.3° |
| C9 | C35 | C33 | C8 | 0.4° | 0.0° |
| C9 | C35 | C33 | H19 | 179.6° | 180.0° |
| C9 | C34 | C5 | C6 | 52.6° | 130.0° |
| C34 | C9 | C35 | C33 | 0.1° | 0.0° |
| C9 | C34 | C5 | C1 | 179.3° | 179.7° |
| C9 | C34 | C5 | C4 | 127.4° | 49.7° |
| C9 | C34 | C1 | C8 | 0.2° | 0.6° |
| C9 | C34 | C1 | O23 | 179.0° | 179.7° |
| C34 | C9 | C35 | H18 | 179.9° | 180.0° |
| C6 | C5 | C34 | C4 | 179.9° | 179.7° |
| C6 | C5 | C34 | C1 | 126.7° | 50.3° |
| C6 | C5 | C4 | C3 | 0.4° | 0.3° |
| C5 | C6 | C21 | H13 | 179.8° | 180.0° |
| C6 | C5 | C4 | H15 | 179.7° | 179.7° |
| C35 | C33 | C8 | H19 | 180.0° | 180.0° |
| C35 | C33 | C8 | C1 | 0.6° | 0.3° |
| C33 | C35 | C9 | H17 | 179.9° | 179.9° |
| C35 | C33 | C8 | H20 | 179.4° | 180.0° |
| C26 | O25 | C23 | N21 | 177.9° | 175.1° |
| C26 | O25 | C23 | N22 | 2.4° | 5.3° |
| O25 | C26 | C31 | C30 | 179.9° | 180.0° |
| O25 | C26 | C27 | H7 | 0.0° | 0.0° |
| O25 | C26 | C31 | H8 | 0.1° | 0.3° |
| C26 | C31 | C30 | C29 | 0.8° | 0.0° |
| C31 | C26 | O25 | C23 | 88.4° | 76.7° |
| C26 | C31 | C30 | H8 | 180.0° | 179.7° |
| C26 | C31 | C30 | C18 | 179.4° | 179.7° |
| C31 | C26 | C27 | H7 | 179.3° | 180.0° |
| C32 | C29 | C30 | C31 | 180.0° | 180.0° |
| C32 | C29 | C30 | C18 | 1.4° | 0.2° |
| C29 | C32 | H3 | H4 | 120.0° | 120.0° |
| C29 | C32 | H3 | H5 | 120.0° | 120.0° |
| C29 | C32 | H4 | H5 | 120.0° | 120.0° |
| C32 | C29 | C28 | H6 | 0.1° | 0.0° |
| C29 | C30 | C31 | C18 | 178.6° | 179.7° |
| C29 | C30 | C18 | N8 | 75.9° | 173.4° |
| C29 | C30 | C18 | O20 | 105.4° | 6.2° |
| C30 | C29 | C32 | H3 | 89.7° | 83.1° |
| C30 | C29 | C32 | H4 | 30.4° | 156.9° |
| C30 | C29 | C32 | H5 | 150.4° | 36.9° |
| C30 | C29 | C28 | H6 | 179.3° | 180.0° |
| C29 | C30 | C31 | H8 | 179.2° | 179.7° |
| O25 | C23 | N21 | N22 | 179.8° | 179.7° |
| O25 | C23 | N21 | C12 | 179.9° | 180.0° |
| O25 | C23 | N22 | C13 | 179.9° | 179.8° |
| O25 | C23 | N21 | H9 | 0.1° | 0.1° |
| C23 | N21 | C12 | H9 | 180.0° | 180.0° |
| N21 | C23 | N22 | C13 | 0.1° | 0.5° |
| C23 | N21 | C12 | C13 | 0.1° | 0.0° |
| C23 | N21 | C12 | C11 | 178.9° | 180.0° |
| N22 | C23 | N21 | C12 | 0.2° | 0.3° |
| C23 | N22 | C13 | C12 | 0.0° | 0.5° |
| C23 | N22 | C13 | C14 | 179.9° | 179.9° |
| N22 | C23 | N21 | H9 | 179.9° | 179.7° |
| N21 | C12 | C13 | N22 | 0.1° | 0.3° |
| N21 | C12 | C13 | C11 | 179.0° | 180.0° |
| N21 | C12 | C13 | C14 | 179.8° | 180.0° |
| N21 | C12 | C11 | C10 | 179.2° | 180.0° |
| N21 | C12 | C11 | H10 | 0.8° | 0.0° |
| N22 | C13 | C12 | C14 | 179.9° | 179.7° |
| N22 | C13 | C12 | C11 | 179.0° | 179.7° |
| N22 | C13 | C14 | C7 | 179.5° | 179.7° |
| N22 | C13 | C14 | H12 | 0.5° | 0.4° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C13 | C14 | C7 | 0.3° | 0.0° |
| C13 | C12 | N21 | H9 | 179.9° | 180.0° |
| C13 | C12 | C11 | H10 | 179.5° | 180.0° |
| C12 | C13 | C14 | H12 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C7 | 0.3° | 0.0° |
| C12 | C11 | C10 | CL1 | 179.5° | 180.0° |
| C11 | C12 | N21 | H9 | 1.1° | 0.0° |
| C13 | C14 | C7 | H12 | 180.0° | 180.0° |
| C13 | C14 | C7 | C10 | 0.5° | 0.0° |
| C13 | C14 | C7 | C2 | 179.8° | 180.0° |
| C11 | C10 | C7 | C14 | 0.8° | 0.1° |
| C11 | C10 | C7 | CL1 | 179.8° | 180.0° |
| C11 | C10 | C7 | C2 | 179.5° | 180.0° |
| C14 | C7 | C10 | C2 | 179.7° | 180.0° |
| C14 | C7 | C10 | CL1 | 179.0° | 180.0° |
| C14 | C7 | C2 | C3 | 129.8° | 130.0° |
| C10 | C7 | C2 | C3 | 49.9° | 50.0° |
| C7 | C10 | C11 | H10 | 179.7° | 180.0° |
| C10 | C7 | C14 | H12 | 179.5° | 180.0° |
| CL1 | C10 | C7 | C2 | 0.7° | 0.0° |
| CL1 | C10 | C11 | H10 | 0.5° | 0.0° |
| C7 | C2 | C3 | C4 | 179.8° | 180.0° |
| C2 | C7 | C14 | H12 | 0.2° | 0.0° |
| C7 | C2 | C21 | H13 | 0.1° | 0.0° |
| C7 | C2 | C3 | H14 | 0.2° | 0.1° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H14 | 180.0° | 179.9° |
| C3 | C2 | C21 | H13 | 180.0° | 179.8° |
| C2 | C3 | C4 | H15 | 179.9° | 180.0° |
| C34 | C5 | C4 | C3 | 179.6° | 180.0° |
| C5 | C34 | C1 | C8 | 179.5° | 179.7° |
| C5 | C34 | C1 | O23 | 0.3° | 0.0° |
| C34 | C5 | C4 | H15 | 0.4° | 0.0° |
| C34 | C5 | C6 | H16 | 0.4° | 0.0° |
| C5 | C34 | C9 | H17 | 0.7° | 0.1° |
| C4 | C5 | C34 | C1 | 53.3° | 130.0° |
| C5 | C4 | C3 | H15 | 180.0° | 180.0° |
| C5 | C4 | C3 | H14 | 179.9° | 180.0° |
| C4 | C5 | C6 | H16 | 179.6° | 179.7° |
| C34 | C1 | C8 | C33 | 0.5° | 0.6° |
| C34 | C1 | C8 | O23 | 179.2° | 179.7° |
| C1 | C34 | C9 | H17 | 180.0° | 179.8° |
| C34 | C1 | C8 | H20 | 179.5° | 179.7° |
| C34 | C1 | O23 | H21 | 180.0° | 90.0° |
| C33 | C8 | C1 | H20 | 180.0° | 179.8° |
| C33 | C8 | C1 | O23 | 178.7° | 179.7° |
| C8 | C33 | C35 | H18 | 179.6° | 180.0° |
| C31 | C30 | C18 | N8 | 105.5° | 6.8° |
| C31 | C30 | C18 | O20 | 73.3° | 173.5° |
| C30 | C18 | N8 | O20 | 178.8° | 179.7° |
| C30 | C18 | N8 | O21 | 173.0° | 179.7° |
| C30 | C18 | N8 | H1 | 6.9° | 0.4° |
| C18 | C30 | C31 | H8 | 0.6° | 0.0° |
| C1 | C8 | C33 | H19 | 179.4° | 179.7° |
| C8 | C1 | O23 | H21 | 0.8° | 89.7° |
| O23 | C1 | C8 | H20 | 1.3° | 0.0° |
| C18 | N8 | O21 | H1 | 180.0° | 179.9° |
| C18 | N8 | O21 | H2 | 3.7° | 179.9° |
| O20 | C18 | N8 | O21 | 8.2° | 0.1° |
| O20 | C18 | N8 | H1 | 171.8° | 180.0° |
| H1 | N8 | O21 | H2 | 176.3° | 0.0° |
| H3 | C32 | H4 | H5 | 120.0° | 120.0° |
| H6 | C28 | C27 | H7 | 0.7° | 0.0° |
| H13 | C21 | C6 | H16 | 0.2° | 0.0° |
| H14 | C3 | C4 | H15 | 0.1° | 0.0° |
| H17 | C9 | C35 | H18 | 0.1° | 0.1° |
| H18 | C35 | C33 | H19 | 0.4° | 0.0° |
| H19 | C33 | C8 | H20 | 0.6° | 0.0° |
