55C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C21 | sing | 1.47Å | 1.50Å | |
| C15 | N1 | sing | 1.39Å | 1.39Å | |
| O22 | C21 | doub | 1.21Å | 1.25Å | |
| C21 | O23 | sing | 1.35Å | 1.25Å | |
| O21 | C13 | doub | 1.22Å | 1.22Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | C12 | sing | 1.46Å | 1.50Å | |
| C12 | C11 | doub | 1.35Å | 1.35Å | |
| C14 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.47Å | 1.52Å | |
| C10 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C10 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| O23 | H9 | sing | 0.97Å | 0.95Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C20 | C19 | 119.0° | 120.3° |
| C20 | C16 | C17 | 122.1° | 120.4° |
| C20 | C16 | H6 | 119.0° | 119.8° |
| C16 | C20 | H7 | 120.5° | 119.9° |
| C20 | C19 | C18 | 120.4° | 119.9° |
| C19 | C20 | H7 | 120.5° | 119.8° |
| C20 | C19 | H8 | 119.8° | 120.1° |
| C16 | C17 | C15 | 118.6° | 120.1° |
| C16 | C17 | H5 | 120.7° | 120.0° |
| C17 | C16 | H6 | 119.0° | 119.8° |
| C19 | C18 | C15 | 119.7° | 119.6° |
| C19 | C18 | C21 | 119.9° | 120.2° |
| C18 | C19 | H8 | 119.8° | 120.0° |
| C17 | C15 | C18 | 120.2° | 119.6° |
| C17 | C15 | N1 | 122.4° | 120.2° |
| C15 | C17 | H5 | 120.7° | 119.9° |
| C15 | C18 | C21 | 120.4° | 120.2° |
| C18 | C15 | N1 | 117.2° | 120.2° |
| C18 | C21 | O22 | 118.2° | 120.0° |
| C18 | C21 | O23 | 121.5° | 120.0° |
| C15 | N1 | C13 | 128.8° | 120.0° |
| C15 | N1 | H4 | 115.6° | 120.0° |
| O22 | C21 | O23 | 120.3° | 120.0° |
| C21 | O23 | H9 | 109.5° | 117.0° |
| O21 | C13 | N1 | 124.6° | 120.0° |
| O21 | C13 | C12 | 123.5° | 120.0° |
| N1 | C13 | C12 | 111.8° | 120.0° |
| C13 | N1 | H4 | 115.6° | 120.0° |
| C13 | C12 | C11 | 127.3° | 120.0° |
| C13 | C12 | H10 | 116.4° | 120.0° |
| C12 | C11 | C14 | 120.5° | 120.0° |
| C12 | C11 | C10 | 120.4° | 120.0° |
| C11 | C12 | H10 | 116.3° | 120.0° |
| C14 | C11 | C10 | 119.0° | 120.0° |
| C11 | C14 | H11 | 109.5° | 109.5° |
| C11 | C14 | H12 | 109.5° | 109.5° |
| C11 | C14 | H13 | 109.5° | 109.5° |
| C11 | C10 | C9 | 119.9° | 119.8° |
| C11 | C10 | C7 | 120.1° | 119.8° |
| C9 | C10 | C7 | 119.9° | 120.4° |
| C10 | C9 | C8 | 119.3° | 120.8° |
| C10 | C9 | H14 | 120.4° | 119.6° |
| C10 | C7 | C6 | 120.3° | 119.4° |
| C10 | C7 | H16 | 119.9° | 120.2° |
| C9 | C8 | C5 | 121.0° | 120.1° |
| C8 | C9 | H14 | 120.4° | 119.6° |
| C9 | C8 | H15 | 119.5° | 120.0° |
| C7 | C6 | C5 | 120.0° | 119.5° |
| C7 | C6 | C1 | 120.4° | 121.1° |
| C6 | C7 | H16 | 119.9° | 120.3° |
| C8 | C5 | C6 | 119.5° | 119.7° |
| C8 | C5 | C4 | 119.1° | 121.0° |
| C5 | C8 | H15 | 119.5° | 120.0° |
| C5 | C6 | C1 | 119.5° | 119.4° |
| C6 | C5 | C4 | 121.4° | 119.2° |
| C6 | C1 | C2 | 117.1° | 119.7° |
| C6 | C1 | H17 | 121.4° | 120.2° |
| C5 | C4 | C3 | 120.2° | 119.7° |
| C5 | C4 | H3 | 119.9° | 120.2° |
| C1 | C2 | C3 | 124.9° | 120.9° |
| C1 | C2 | H2 | 117.6° | 119.5° |
| C2 | C1 | H17 | 121.5° | 120.2° |
| C4 | C3 | C2 | 116.8° | 121.0° |
| C4 | C3 | H1 | 121.6° | 119.5° |
| C3 | C4 | H3 | 119.9° | 120.1° |
| C2 | C3 | H1 | 121.6° | 119.5° |
| C3 | C2 | H2 | 117.5° | 119.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C20 | C19 | H7 | 180.0° | 179.9° |
| C20 | C16 | C17 | H6 | 180.0° | 179.9° |
| C16 | C20 | C19 | C18 | 1.1° | 0.2° |
| C20 | C16 | C17 | C15 | 2.9° | 0.0° |
| C20 | C16 | C17 | H5 | 177.1° | 179.9° |
| C16 | C20 | C19 | H8 | 178.8° | 180.0° |
| C19 | C20 | C16 | C17 | 2.0° | 0.1° |
| C20 | C19 | C18 | H8 | 180.0° | 179.8° |
| C20 | C19 | C18 | C15 | 1.3° | 0.6° |
| C20 | C19 | C18 | C21 | 177.9° | 180.0° |
| C19 | C20 | C16 | H6 | 178.0° | 180.0° |
| C16 | C17 | C15 | H5 | 180.0° | 179.9° |
| C16 | C17 | C15 | C18 | 3.0° | 0.3° |
| C16 | C17 | C15 | N1 | 178.0° | 180.0° |
| C17 | C16 | C20 | H7 | 178.0° | 180.0° |
| C19 | C18 | C15 | C17 | 2.3° | 0.6° |
| C19 | C18 | C15 | C21 | 179.3° | 179.4° |
| C19 | C18 | C15 | N1 | 177.5° | 179.7° |
| C19 | C18 | C21 | O22 | 19.7° | 174.0° |
| C19 | C18 | C21 | O23 | 159.1° | 6.1° |
| C18 | C19 | C20 | H7 | 178.9° | 179.7° |
| C17 | C15 | C18 | N1 | 175.2° | 179.6° |
| C17 | C15 | C18 | C21 | 177.0° | 180.0° |
| C17 | C15 | N1 | C13 | 4.9° | 27.0° |
| C17 | C15 | N1 | H4 | 175.1° | 152.9° |
| C15 | C17 | C16 | H6 | 177.1° | 179.9° |
| C15 | C18 | C21 | O22 | 159.5° | 6.6° |
| C15 | C18 | C21 | O23 | 21.7° | 173.3° |
| C18 | C15 | N1 | C13 | 180.0° | 152.6° |
| C18 | C15 | N1 | H4 | 0.0° | 27.4° |
| C18 | C15 | C17 | H5 | 177.0° | 179.7° |
| C15 | C18 | C19 | H8 | 178.6° | 179.7° |
| C21 | C18 | C15 | N1 | 1.7° | 0.3° |
| C18 | C21 | O22 | O23 | 178.8° | 179.9° |
| C21 | C18 | C19 | H8 | 2.1° | 0.2° |
| C18 | C21 | O23 | H9 | 178.8° | 180.0° |
| C15 | N1 | C13 | O21 | 3.4° | 6.5° |
| C15 | N1 | C13 | H4 | 180.0° | 180.0° |
| C15 | N1 | C13 | C12 | 174.9° | 173.4° |
| N1 | C15 | C17 | H5 | 2.0° | 0.1° |
| O22 | C21 | O23 | H9 | 0.0° | 0.1° |
| O21 | C13 | N1 | C12 | 178.3° | 179.9° |
| O21 | C13 | C12 | C11 | 8.5° | 3.5° |
| O21 | C13 | N1 | H4 | 176.6° | 173.5° |
| O21 | C13 | C12 | H10 | 171.4° | 176.5° |
| N1 | C13 | C12 | C11 | 169.8° | 176.5° |
| N1 | C13 | C12 | H10 | 10.2° | 3.5° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | C14 | 2.7° | 7.7° |
| C13 | C12 | C11 | C10 | 178.0° | 172.3° |
| C12 | C13 | N1 | H4 | 5.1° | 6.6° |
| C12 | C11 | C14 | C10 | 179.3° | 180.0° |
| C12 | C11 | C10 | C9 | 50.5° | 65.0° |
| C12 | C11 | C10 | C7 | 131.9° | 115.3° |
| C12 | C11 | C14 | H11 | 180.0° | 83.5° |
| C12 | C11 | C14 | H12 | 60.0° | 156.5° |
| C12 | C11 | C14 | H13 | 60.0° | 36.5° |
| C14 | C11 | C10 | C9 | 130.2° | 115.0° |
| C14 | C11 | C10 | C7 | 47.4° | 64.7° |
| C14 | C11 | C12 | H10 | 177.3° | 172.3° |
| C11 | C14 | H11 | H12 | 120.0° | 120.0° |
| C11 | C14 | H11 | H13 | 120.0° | 120.0° |
| C11 | C14 | H12 | H13 | 120.0° | 120.0° |
| C11 | C10 | C9 | C7 | 177.6° | 179.7° |
| C11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C11 | C10 | C7 | C6 | 177.9° | 180.0° |
| C10 | C11 | C12 | H10 | 2.0° | 7.7° |
| C10 | C11 | C14 | H11 | 0.7° | 96.5° |
| C10 | C11 | C14 | H12 | 119.3° | 23.5° |
| C10 | C11 | C14 | H13 | 120.7° | 143.5° |
| C11 | C10 | C9 | H14 | 0.6° | 0.0° |
| C11 | C10 | C7 | H16 | 2.1° | 0.3° |
| C10 | C9 | C8 | H14 | 180.0° | 180.0° |
| C9 | C10 | C7 | C6 | 0.3° | 0.3° |
| C10 | C9 | C8 | C5 | 2.1° | 0.0° |
| C10 | C9 | C8 | H15 | 177.9° | 180.0° |
| C9 | C10 | C7 | H16 | 179.7° | 180.0° |
| C7 | C10 | C9 | C8 | 1.8° | 0.3° |
| C10 | C7 | C6 | H16 | 180.0° | 179.7° |
| C10 | C7 | C6 | C5 | 0.9° | 0.0° |
| C10 | C7 | C6 | C1 | 179.9° | 180.0° |
| C7 | C10 | C9 | H14 | 178.2° | 179.7° |
| C9 | C8 | C5 | H15 | 180.0° | 179.9° |
| C9 | C8 | C5 | C6 | 0.9° | 0.2° |
| C9 | C8 | C5 | C4 | 179.4° | 180.0° |
| C7 | C6 | C5 | C8 | 0.7° | 0.2° |
| C7 | C6 | C5 | C1 | 179.0° | 180.0° |
| C7 | C6 | C5 | C4 | 179.1° | 180.0° |
| C7 | C6 | C1 | C2 | 179.3° | 180.0° |
| C7 | C6 | C1 | H17 | 0.7° | 0.1° |
| C8 | C5 | C6 | C4 | 179.7° | 179.8° |
| C8 | C5 | C6 | C1 | 179.6° | 179.8° |
| C8 | C5 | C4 | C3 | 180.0° | 180.0° |
| C8 | C5 | C4 | H3 | 0.0° | 0.0° |
| C5 | C8 | C9 | H14 | 177.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C6 | C5 | C4 | H3 | 179.8° | 179.7° |
| C6 | C5 | C8 | H15 | 179.1° | 179.7° |
| C5 | C6 | C7 | H16 | 179.1° | 179.7° |
| C5 | C6 | C1 | H17 | 179.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | H17 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C6 | C7 | H16 | 0.1° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.5° |
| C5 | C4 | C3 | H1 | 179.7° | 180.0° |
| C4 | C5 | C8 | H15 | 0.6° | 0.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H1 | 179.9° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 179.5° |
| C4 | C3 | C2 | H2 | 179.9° | 179.5° |
| C2 | C3 | C4 | H3 | 179.7° | 179.5° |
| C3 | C2 | C1 | H17 | 179.7° | 179.7° |
| H1 | C3 | C2 | H2 | 0.0° | 0.0° |
| H1 | C3 | C4 | H3 | 0.3° | 0.0° |
| H2 | C2 | C1 | H17 | 0.3° | 0.3° |
| H5 | C17 | C16 | H6 | 2.9° | 0.0° |
| H6 | C16 | C20 | H7 | 2.0° | 0.1° |
| H7 | C20 | C19 | H8 | 1.2° | 0.1° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
| H14 | C9 | C8 | H15 | 2.1° | 0.1° |
