0KM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.48Å | 1.49Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C2 | sing | 1.51Å | 1.54Å | |
| C21 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.54Å | |
| C18 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| C2 | C1 | sing | 1.51Å | 1.58Å | |
| C22 | O2 | sing | 1.36Å | 1.37Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| N1 | C3 | sing | 1.37Å | 1.34Å | |
| C1 | N2 | sing | 1.35Å | 1.38Å | |
| O2 | C23 | sing | 1.43Å | 1.44Å | |
| C3 | N2 | sing | 1.37Å | 1.42Å | |
| C3 | N3 | doub | 1.30Å | 1.33Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.0° | 120.2° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C14 | C13 | H12 | 120.0° | 120.0° |
| C13 | C14 | H13 | 119.7° | 120.1° |
| C13 | C12 | C11 | 120.7° | 120.2° |
| C13 | C12 | H11 | 119.6° | 119.9° |
| C12 | C13 | H12 | 120.0° | 119.9° |
| C14 | C15 | C19 | 121.3° | 120.1° |
| C14 | C15 | C16 | 118.9° | 119.7° |
| C15 | C14 | H13 | 119.7° | 120.0° |
| C12 | C11 | C16 | 118.9° | 120.1° |
| C12 | C11 | C2 | 121.3° | 119.9° |
| C11 | C12 | H11 | 119.6° | 119.9° |
| C19 | C15 | C16 | 119.8° | 120.1° |
| C15 | C19 | C20 | 121.5° | 120.1° |
| C15 | C19 | C18 | 120.0° | 120.1° |
| C15 | C16 | C11 | 120.8° | 119.9° |
| C15 | C16 | H14 | 119.6° | 120.0° |
| C19 | C20 | C21 | 120.8° | 120.0° |
| C20 | C19 | C18 | 118.1° | 119.8° |
| C19 | C20 | H17 | 119.6° | 120.0° |
| C20 | C21 | C17 | 120.5° | 120.2° |
| C21 | C20 | H17 | 119.6° | 120.0° |
| C20 | C21 | H18 | 119.8° | 120.0° |
| C9 | C8 | C7 | 119.7° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.3° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
| C9 | C10 | C5 | 120.7° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C19 | C18 | C22 | 121.0° | 119.8° |
| C19 | C18 | H16 | 119.5° | 120.1° |
| C16 | C11 | C2 | 119.6° | 120.0° |
| C11 | C16 | H14 | 119.6° | 120.0° |
| C11 | C2 | C5 | 114.5° | 110.6° |
| C11 | C2 | N1 | 111.1° | 110.4° |
| C11 | C2 | C1 | 107.9° | 110.5° |
| C21 | C17 | C22 | 119.2° | 120.2° |
| C21 | C17 | H15 | 120.4° | 119.9° |
| C17 | C21 | H18 | 119.7° | 119.8° |
| C10 | C5 | C6 | 118.2° | 120.0° |
| C10 | C5 | C2 | 121.3° | 120.0° |
| C5 | C10 | H10 | 119.7° | 120.0° |
| C6 | C5 | C2 | 120.5° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C5 | C2 | N1 | 110.2° | 110.4° |
| C5 | C2 | C1 | 110.9° | 110.4° |
| C18 | C22 | C17 | 120.3° | 120.0° |
| C18 | C22 | O2 | 113.8° | 120.0° |
| C22 | C18 | H16 | 119.5° | 120.1° |
| C17 | C22 | O2 | 125.8° | 120.1° |
| C22 | C17 | H15 | 120.4° | 119.9° |
| N1 | C2 | C1 | 101.4° | 104.4° |
| C2 | N1 | C3 | 109.2° | 106.6° |
| C2 | N1 | H22 | 125.4° | 126.7° |
| C2 | C1 | O1 | 126.3° | 126.7° |
| C2 | C1 | N2 | 107.8° | 106.5° |
| C22 | O2 | C23 | 117.9° | 117.0° |
| O1 | C1 | N2 | 125.9° | 126.8° |
| N1 | C3 | N2 | 112.5° | 111.2° |
| N1 | C3 | N3 | 125.2° | 124.4° |
| C3 | N1 | H22 | 125.4° | 126.7° |
| C1 | N2 | C3 | 108.8° | 111.3° |
| C1 | N2 | C4 | 123.8° | 124.3° |
| O2 | C23 | H19 | 109.5° | 109.5° |
| O2 | C23 | H20 | 109.5° | 109.5° |
| O2 | C23 | H21 | 109.5° | 109.4° |
| N2 | C3 | N3 | 122.3° | 124.4° |
| C3 | N2 | C4 | 127.4° | 124.4° |
| C3 | N3 | H1 | 112.0° | 120.0° |
| N2 | C4 | H3 | 109.5° | 109.5° |
| N2 | C4 | H4 | 109.5° | 109.5° |
| N2 | C4 | H5 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.4° | 109.5° |
| H3 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H21 | 109.5° | 109.4° |
| H20 | C23 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.6° | 0.0° |
| C13 | C14 | C15 | C19 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C14 | C13 | C12 | H11 | 179.3° | 180.0° |
| C12 | C13 | C14 | C15 | 0.9° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 2.1° | 0.1° |
| C13 | C12 | C11 | C2 | 173.0° | 179.7° |
| C12 | C13 | C14 | H13 | 179.2° | 179.9° |
| C14 | C15 | C19 | C16 | 179.4° | 180.0° |
| C14 | C15 | C19 | C20 | 41.8° | 179.4° |
| C14 | C15 | C19 | C18 | 145.2° | 0.0° |
| C14 | C15 | C16 | C11 | 0.6° | 0.0° |
| C15 | C14 | C13 | H12 | 179.2° | 180.0° |
| C14 | C15 | C16 | H14 | 179.4° | 179.7° |
| C12 | C11 | C16 | C15 | 2.1° | 0.0° |
| C12 | C11 | C16 | C2 | 175.2° | 179.8° |
| C12 | C11 | C2 | C5 | 9.9° | 69.9° |
| C12 | C11 | C2 | N1 | 135.6° | 167.5° |
| C12 | C11 | C2 | C1 | 114.1° | 52.6° |
| C11 | C12 | C13 | H12 | 179.3° | 180.0° |
| C12 | C11 | C16 | H14 | 177.9° | 179.7° |
| C15 | C19 | C20 | C18 | 173.2° | 179.4° |
| C15 | C19 | C20 | C21 | 170.7° | 179.8° |
| C19 | C15 | C16 | C11 | 178.8° | 180.0° |
| C15 | C19 | C18 | C22 | 170.5° | 180.0° |
| C19 | C15 | C14 | H13 | 0.3° | 0.1° |
| C19 | C15 | C16 | H14 | 1.2° | 0.3° |
| C15 | C19 | C18 | H16 | 9.6° | 0.0° |
| C15 | C19 | C20 | H17 | 9.3° | 0.1° |
| C16 | C15 | C19 | C20 | 137.6° | 0.6° |
| C16 | C15 | C19 | C18 | 35.4° | 180.0° |
| C15 | C16 | C11 | H14 | 180.0° | 179.7° |
| C15 | C16 | C11 | C2 | 173.1° | 179.7° |
| C16 | C15 | C14 | H13 | 179.1° | 180.0° |
| C19 | C20 | C21 | H17 | 180.0° | 179.7° |
| C19 | C20 | C21 | C17 | 0.1° | 0.6° |
| C20 | C19 | C18 | C22 | 2.8° | 0.6° |
| C20 | C19 | C18 | H16 | 177.2° | 179.4° |
| C19 | C20 | C21 | H18 | 179.9° | 179.4° |
| C21 | C20 | C19 | C18 | 2.5° | 0.9° |
| C20 | C21 | C17 | H18 | 180.0° | 180.0° |
| C20 | C21 | C17 | C22 | 2.0° | 0.0° |
| C20 | C21 | C17 | H15 | 178.0° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 0.5° | 0.1° |
| C8 | C9 | C10 | C5 | 0.7° | 0.6° |
| C9 | C8 | C7 | H7 | 179.5° | 180.0° |
| C8 | C9 | C10 | H10 | 179.3° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| C8 | C7 | C6 | H6 | 179.7° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C9 | C10 | C5 | H10 | 180.0° | 179.4° |
| C9 | C10 | C5 | C6 | 0.9° | 0.6° |
| C9 | C10 | C5 | C2 | 178.8° | 179.7° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.4° | 0.3° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C2 | 179.2° | 180.0° |
| C6 | C7 | C8 | H8 | 179.5° | 179.7° |
| C19 | C18 | C22 | H16 | 180.0° | 180.0° |
| C19 | C18 | C22 | C17 | 0.8° | 0.0° |
| C19 | C18 | C22 | O2 | 177.6° | 180.0° |
| C18 | C19 | C20 | H17 | 177.6° | 179.5° |
| C16 | C11 | C2 | C5 | 175.0° | 110.3° |
| C16 | C11 | C2 | N1 | 49.3° | 12.3° |
| C16 | C11 | C2 | C1 | 61.0° | 127.2° |
| C16 | C11 | C12 | H11 | 177.9° | 179.9° |
| C11 | C2 | C5 | C10 | 78.5° | 76.6° |
| C11 | C2 | C5 | C6 | 101.8° | 103.7° |
| C11 | C2 | C5 | N1 | 126.2° | 122.5° |
| C11 | C2 | C5 | C1 | 122.4° | 122.5° |
| C11 | C2 | N1 | C1 | 114.4° | 118.7° |
| C11 | C2 | C1 | O1 | 56.2° | 61.3° |
| C11 | C2 | N1 | C3 | 120.0° | 118.7° |
| C11 | C2 | C1 | N2 | 120.6° | 118.4° |
| C2 | C11 | C12 | H11 | 7.0° | 0.3° |
| C2 | C11 | C16 | H14 | 6.8° | 0.1° |
| C11 | C2 | N1 | H22 | 60.0° | 61.3° |
| C21 | C17 | C22 | C18 | 1.6° | 0.3° |
| C21 | C17 | C22 | H15 | 180.0° | 179.7° |
| C21 | C17 | C22 | O2 | 179.8° | 179.7° |
| C17 | C21 | C20 | H17 | 179.9° | 179.8° |
| C10 | C5 | C6 | C2 | 179.7° | 179.8° |
| C10 | C5 | C2 | N1 | 155.3° | 160.9° |
| C10 | C5 | C2 | C1 | 43.8° | 46.0° |
| C10 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C10 | C9 | H9 | 179.3° | 179.6° |
| C6 | C5 | C2 | N1 | 24.3° | 18.9° |
| C6 | C5 | C2 | C1 | 135.8° | 133.8° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C6 | C5 | C10 | H10 | 179.1° | 179.9° |
| C5 | C2 | N1 | C1 | 117.5° | 118.7° |
| C5 | C2 | C1 | O1 | 70.0° | 61.3° |
| C5 | C2 | N1 | C3 | 112.0° | 118.7° |
| C5 | C2 | C1 | N2 | 113.2° | 119.0° |
| C2 | C5 | C6 | H6 | 0.7° | 0.1° |
| C2 | C5 | C10 | H10 | 1.2° | 0.3° |
| C5 | C2 | N1 | H22 | 68.0° | 61.3° |
| C18 | C22 | C17 | O2 | 178.2° | 179.9° |
| C18 | C22 | O2 | C23 | 171.4° | 179.9° |
| C18 | C22 | C17 | H15 | 178.4° | 180.0° |
| C17 | C22 | O2 | C23 | 6.9° | 0.0° |
| C17 | C22 | C18 | H16 | 179.2° | 180.0° |
| C22 | C17 | C21 | H18 | 178.0° | 180.0° |
| N1 | C2 | C1 | O1 | 173.0° | 180.0° |
| C2 | N1 | C3 | H22 | 180.0° | 180.0° |
| N1 | C2 | C1 | N2 | 3.8° | 0.3° |
| C2 | N1 | C3 | N2 | 5.6° | 0.3° |
| C2 | N1 | C3 | N3 | 177.6° | 180.0° |
| C2 | C1 | O1 | N2 | 176.2° | 179.7° |
| C1 | C2 | N1 | C3 | 5.6° | 0.0° |
| C2 | C1 | N2 | C3 | 0.8° | 0.4° |
| C2 | C1 | N2 | C4 | 179.4° | 179.7° |
| C1 | C2 | N1 | H22 | 174.5° | 180.0° |
| O2 | C22 | C17 | H15 | 0.2° | 0.0° |
| O2 | C22 | C18 | H16 | 2.4° | 0.0° |
| C22 | O2 | C23 | H19 | 180.0° | 180.0° |
| C22 | O2 | C23 | H20 | 60.0° | 60.0° |
| C22 | O2 | C23 | H21 | 60.0° | 60.0° |
| O1 | C1 | N2 | C3 | 176.0° | 179.8° |
| O1 | C1 | N2 | C4 | 3.9° | 0.1° |
| N1 | C3 | N2 | C1 | 3.0° | 0.5° |
| N1 | C3 | N2 | N3 | 176.9° | 179.8° |
| N1 | C3 | N2 | C4 | 176.8° | 179.7° |
| N1 | C3 | N3 | H1 | 176.5° | 180.0° |
| C1 | N2 | C3 | C4 | 179.8° | 179.8° |
| C1 | N2 | C3 | N3 | 179.9° | 179.8° |
| C1 | N2 | C4 | H3 | 180.0° | 90.0° |
| C1 | N2 | C4 | H4 | 60.0° | 150.0° |
| C1 | N2 | C4 | H5 | 60.0° | 30.0° |
| O2 | C23 | H19 | H20 | 120.0° | 120.0° |
| O2 | C23 | H19 | H21 | 120.0° | 119.9° |
| O2 | C23 | H20 | H21 | 120.0° | 120.0° |
| N2 | C3 | N3 | H1 | 0.0° | 0.2° |
| C3 | N2 | C4 | H3 | 0.2° | 89.8° |
| C3 | N2 | C4 | H4 | 119.8° | 30.2° |
| C3 | N2 | C4 | H5 | 120.2° | 150.2° |
| N2 | C3 | N1 | H22 | 174.4° | 179.7° |
| N3 | C3 | N2 | C4 | 0.1° | 0.1° |
| N3 | C3 | N1 | H22 | 2.4° | 0.1° |
| N2 | C4 | H3 | H4 | 120.0° | 120.0° |
| N2 | C4 | H3 | H5 | 120.0° | 120.0° |
| N2 | C4 | H4 | H5 | 120.0° | 120.0° |
| H3 | C4 | H4 | H5 | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.1° |
| H7 | C7 | C8 | H8 | 0.5° | 0.2° |
| H8 | C8 | C9 | H9 | 0.0° | 0.2° |
| H9 | C9 | C10 | H10 | 0.7° | 0.3° |
| H11 | C12 | C13 | H12 | 0.7° | 0.0° |
| H12 | C13 | C14 | H13 | 0.8° | 0.0° |
| H15 | C17 | C21 | H18 | 2.0° | 0.3° |
| H17 | C20 | C21 | H18 | 0.1° | 0.3° |
| H19 | C23 | H20 | H21 | 120.0° | 120.0° |
