3J1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C18 | sing | 1.43Å | 1.41Å | |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.47Å | |
| C17 | N3 | sing | 1.35Å | 1.39Å | |
| O | C11 | doub | 1.22Å | 1.22Å | |
| C11 | N2 | sing | 1.35Å | 1.38Å | |
| N3 | C10 | doub | 1.31Å | 1.32Å | |
| N2 | C10 | sing | 1.37Å | 1.39Å | |
| C10 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | C1 | doub | 1.37Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.5° | 120.6° |
| C14 | C15 | C16 | 121.5° | 120.8° |
| C15 | C14 | H6 | 119.8° | 119.7° |
| C14 | C15 | H7 | 119.2° | 119.6° |
| C14 | C13 | C12 | 119.2° | 119.6° |
| C14 | C13 | H5 | 120.4° | 120.2° |
| C13 | C14 | H6 | 119.8° | 119.7° |
| C15 | C16 | C18 | 120.4° | 120.1° |
| C15 | C16 | C17 | 118.0° | 119.7° |
| C16 | C15 | H7 | 119.2° | 119.6° |
| C13 | C12 | C17 | 120.5° | 120.0° |
| C13 | C12 | C11 | 121.1° | 121.8° |
| C12 | C13 | H5 | 120.4° | 120.2° |
| O1 | C18 | C16 | 112.2° | 109.5° |
| O1 | C18 | H9 | 108.8° | 109.4° |
| O1 | C18 | H10 | 108.8° | 109.5° |
| C18 | O1 | H11 | 109.5° | 113.9° |
| C18 | C16 | C17 | 121.4° | 120.1° |
| C16 | C18 | H9 | 108.8° | 109.5° |
| C16 | C18 | H10 | 108.8° | 109.5° |
| C16 | C17 | C12 | 120.3° | 119.2° |
| C16 | C17 | N3 | 117.0° | 121.5° |
| C17 | C12 | C11 | 118.3° | 118.1° |
| C12 | C17 | N3 | 122.7° | 119.2° |
| C12 | C11 | O | 124.1° | 121.2° |
| C12 | C11 | N2 | 114.9° | 117.5° |
| C17 | N3 | C10 | 118.1° | 121.7° |
| O | C11 | N2 | 120.9° | 121.3° |
| C11 | N2 | C10 | 123.3° | 120.4° |
| C11 | N2 | H8 | 118.3° | 119.8° |
| N3 | C10 | N2 | 122.5° | 123.0° |
| N3 | C10 | C7 | 118.8° | 118.5° |
| N2 | C10 | C7 | 118.7° | 118.5° |
| C10 | N2 | H8 | 118.3° | 119.8° |
| C10 | C7 | C6 | 119.2° | 120.0° |
| C10 | C7 | C8 | 122.3° | 120.1° |
| C6 | C7 | C8 | 118.5° | 119.9° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C7 | C6 | H12 | 119.6° | 120.0° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | H3 | 119.7° | 120.0° |
| C6 | C5 | C4 | 121.0° | 120.1° |
| C5 | C6 | H12 | 119.6° | 120.0° |
| C6 | C5 | H13 | 119.5° | 120.0° |
| C8 | C9 | C4 | 120.7° | 120.0° |
| C9 | C8 | H3 | 119.7° | 120.0° |
| C8 | C9 | H4 | 119.6° | 120.0° |
| C5 | C4 | C9 | 118.3° | 120.1° |
| C5 | C4 | C2 | 120.1° | 120.0° |
| C4 | C5 | H13 | 119.5° | 120.0° |
| C9 | C4 | C2 | 121.2° | 120.0° |
| C4 | C9 | H4 | 119.6° | 120.0° |
| C4 | C2 | C1 | 120.1° | 126.3° |
| C4 | C2 | C3 | 134.8° | 126.2° |
| C1 | C2 | C3 | 104.3° | 107.5° |
| C2 | C1 | N | 107.0° | 107.6° |
| C2 | C1 | H1 | 126.5° | 126.2° |
| C2 | C3 | N1 | 111.9° | 108.1° |
| C2 | C3 | H2 | 124.1° | 126.0° |
| C1 | N | N1 | 112.6° | 108.2° |
| C1 | N | C | 127.2° | 125.9° |
| N | C1 | H1 | 126.5° | 126.2° |
| C3 | N1 | N | 104.2° | 108.6° |
| N1 | C3 | H2 | 124.1° | 126.0° |
| N1 | N | C | 120.2° | 125.9° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.4° |
| N | C | H16 | 109.5° | 109.4° |
| H9 | C18 | H10 | 109.4° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H6 | 180.0° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C15 | C16 | C18 | 178.5° | 180.0° |
| C14 | C15 | C16 | C17 | 1.8° | 0.1° |
| C15 | C14 | C13 | H5 | 179.5° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | C17 | 0.5° | 0.0° |
| C14 | C13 | C12 | C11 | 179.1° | 179.8° |
| C13 | C14 | C15 | H7 | 179.3° | 180.0° |
| C15 | C16 | C18 | O1 | 35.6° | 0.0° |
| C15 | C16 | C18 | C17 | 176.6° | 180.0° |
| C15 | C16 | C17 | C12 | 1.7° | 0.1° |
| C15 | C16 | C17 | N3 | 178.2° | 180.0° |
| C16 | C15 | C14 | H6 | 179.3° | 180.0° |
| C15 | C16 | C18 | H9 | 156.0° | 119.9° |
| C15 | C16 | C18 | H10 | 84.8° | 120.0° |
| C13 | C12 | C17 | C16 | 0.6° | 0.0° |
| C13 | C12 | C17 | C11 | 178.6° | 179.7° |
| C13 | C12 | C17 | N3 | 179.3° | 180.0° |
| C13 | C12 | C11 | O | 0.5° | 0.0° |
| C13 | C12 | C11 | N2 | 179.4° | 179.9° |
| C12 | C13 | C14 | H6 | 179.5° | 180.0° |
| O1 | C18 | C16 | H9 | 120.4° | 119.9° |
| O1 | C18 | C16 | H10 | 120.4° | 120.0° |
| O1 | C18 | C16 | C17 | 147.7° | 180.0° |
| O1 | C18 | H9 | H10 | 118.7° | 120.0° |
| C18 | C16 | C17 | C12 | 178.4° | 180.0° |
| C18 | C16 | C17 | N3 | 1.5° | 0.0° |
| C18 | C16 | C15 | H7 | 1.5° | 0.0° |
| C16 | C18 | H9 | H10 | 118.8° | 120.0° |
| C16 | C18 | O1 | H11 | 180.0° | 179.9° |
| C16 | C17 | C12 | N3 | 179.9° | 179.9° |
| C16 | C17 | C12 | C11 | 178.0° | 179.8° |
| C16 | C17 | N3 | C10 | 178.6° | 180.0° |
| C17 | C16 | C15 | H7 | 178.2° | 180.0° |
| C17 | C16 | C18 | H9 | 27.3° | 60.0° |
| C17 | C16 | C18 | H10 | 91.9° | 60.0° |
| C17 | C12 | C11 | O | 178.1° | 179.7° |
| C17 | C12 | C11 | N2 | 0.7° | 0.2° |
| C12 | C17 | N3 | C10 | 1.5° | 0.0° |
| C17 | C12 | C13 | H5 | 179.5° | 180.0° |
| C11 | C12 | C17 | N3 | 2.1° | 0.3° |
| C12 | C11 | O | N2 | 178.8° | 180.0° |
| C12 | C11 | N2 | C10 | 1.1° | 0.1° |
| C11 | C12 | C13 | H5 | 0.9° | 0.3° |
| C12 | C11 | N2 | H8 | 178.9° | 180.0° |
| C17 | N3 | C10 | N2 | 0.4° | 0.3° |
| C17 | N3 | C10 | C7 | 179.1° | 179.9° |
| O | C11 | N2 | C10 | 180.0° | 180.0° |
| O | C11 | N2 | H8 | 0.1° | 0.1° |
| C11 | N2 | C10 | N3 | 1.7° | 0.3° |
| C11 | N2 | C10 | H8 | 180.0° | 179.9° |
| C11 | N2 | C10 | C7 | 179.6° | 180.0° |
| N3 | C10 | N2 | C7 | 178.7° | 179.7° |
| N3 | C10 | C7 | C6 | 1.3° | 0.3° |
| N3 | C10 | C7 | C8 | 179.3° | 179.5° |
| N3 | C10 | N2 | H8 | 178.3° | 179.8° |
| N2 | C10 | C7 | C6 | 177.5° | 180.0° |
| N2 | C10 | C7 | C8 | 2.0° | 0.2° |
| C10 | C7 | C6 | C8 | 179.5° | 179.8° |
| C10 | C7 | C6 | C5 | 179.4° | 179.8° |
| C10 | C7 | C8 | C9 | 179.8° | 179.8° |
| C10 | C7 | C8 | H3 | 0.2° | 0.2° |
| C7 | C10 | N2 | H8 | 0.4° | 0.1° |
| C10 | C7 | C6 | H12 | 0.6° | 0.2° |
| C7 | C6 | C5 | H12 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C7 | C8 | H3 | 179.7° | 180.0° |
| C7 | C6 | C5 | H13 | 179.5° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 1.4° | 0.0° |
| C7 | C8 | C9 | H4 | 178.7° | 180.0° |
| C8 | C7 | C6 | H12 | 179.9° | 180.0° |
| C6 | C5 | C4 | H13 | 180.0° | 179.9° |
| C6 | C5 | C4 | C9 | 1.6° | 0.0° |
| C6 | C5 | C4 | C2 | 174.2° | 180.0° |
| C8 | C9 | C4 | C5 | 2.0° | 0.0° |
| C8 | C9 | C4 | H4 | 180.0° | 180.0° |
| C8 | C9 | C4 | C2 | 174.5° | 180.0° |
| C5 | C4 | C9 | C2 | 172.6° | 180.0° |
| C5 | C4 | C2 | C1 | 69.2° | 0.0° |
| C5 | C4 | C2 | C3 | 99.0° | 180.0° |
| C5 | C4 | C9 | H4 | 178.1° | 180.0° |
| C4 | C5 | C6 | H12 | 179.5° | 180.0° |
| C9 | C4 | C2 | C1 | 103.3° | 180.0° |
| C9 | C4 | C2 | C3 | 88.6° | 0.1° |
| C4 | C9 | C8 | H3 | 178.6° | 179.9° |
| C9 | C4 | C5 | H13 | 178.4° | 180.0° |
| C4 | C2 | C1 | C3 | 171.4° | 179.9° |
| C4 | C2 | C1 | N | 174.1° | 180.0° |
| C4 | C2 | C3 | N1 | 172.5° | 180.0° |
| C4 | C2 | C1 | H1 | 5.9° | 0.3° |
| C4 | C2 | C3 | H2 | 7.4° | 0.0° |
| C2 | C4 | C9 | H4 | 5.5° | 0.0° |
| C2 | C4 | C5 | H13 | 5.8° | 0.0° |
| C2 | C1 | N | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | N1 | 3.1° | 0.0° |
| C2 | C1 | N | N1 | 1.7° | 0.0° |
| C2 | C1 | N | C | 177.8° | 179.7° |
| C1 | C2 | C3 | H2 | 176.9° | 180.0° |
| C3 | C2 | C1 | N | 2.8° | 0.0° |
| C2 | C3 | N1 | H2 | 180.0° | 180.0° |
| C2 | C3 | N1 | N | 2.0° | 0.0° |
| C3 | C2 | C1 | H1 | 177.2° | 179.7° |
| C1 | N | N1 | C3 | 0.2° | 0.0° |
| C1 | N | N1 | C | 179.6° | 179.8° |
| C1 | N | C | H14 | 179.5° | 90.0° |
| C1 | N | C | H15 | 60.5° | 150.0° |
| C1 | N | C | H16 | 59.5° | 30.0° |
| C3 | N1 | N | C | 179.8° | 179.7° |
| N1 | N | C1 | H1 | 178.3° | 179.7° |
| N | N1 | C3 | H2 | 177.9° | 180.0° |
| N1 | N | C | H14 | 0.0° | 90.3° |
| N1 | N | C | H15 | 120.0° | 29.7° |
| N1 | N | C | H16 | 120.0° | 149.7° |
| C | N | C1 | H1 | 2.2° | 0.1° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| H3 | C8 | C9 | H4 | 1.3° | 0.0° |
| H5 | C13 | C14 | H6 | 0.5° | 0.0° |
| H6 | C14 | C15 | H7 | 0.7° | 0.0° |
| H9 | C18 | O1 | H11 | 59.6° | 60.0° |
| H10 | C18 | O1 | H11 | 59.6° | 59.9° |
| H12 | C6 | C5 | H13 | 0.5° | 0.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
