0KP
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 | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.48Å | 1.50Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C2 | sing | 1.51Å | 1.54Å | |
| C21 | C17 | doub | 1.38Å | 1.38Å | 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 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| C2 | C1 | sing | 1.51Å | 1.59Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| N1 | C3 | sing | 1.37Å | 1.33Å | |
| C1 | N2 | sing | 1.35Å | 1.38Å | |
| C3 | N2 | sing | 1.37Å | 1.43Å | |
| C3 | N3 | doub | 1.30Å | 1.34Å | |
| N2 | C4 | sing | 1.46Å | 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 | |
| N1 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.2° | 120.1° |
| C13 | C14 | C15 | 120.8° | 119.9° |
| C14 | C13 | H12 | 119.9° | 120.0° |
| C13 | C14 | H13 | 119.6° | 120.1° |
| C13 | C12 | C11 | 120.8° | 120.3° |
| C13 | C12 | H11 | 119.6° | 119.9° |
| C12 | C13 | H12 | 119.9° | 119.9° |
| C14 | C15 | C19 | 120.9° | 120.2° |
| C14 | C15 | C16 | 118.6° | 119.8° |
| C15 | C14 | H13 | 119.6° | 120.0° |
| C12 | C11 | C16 | 118.7° | 120.1° |
| C12 | C11 | C2 | 120.4° | 119.9° |
| C11 | C12 | H11 | 119.6° | 119.9° |
| C19 | C15 | C16 | 120.4° | 120.1° |
| C15 | C19 | C20 | 121.2° | 120.5° |
| C15 | C19 | C18 | 122.3° | 120.5° |
| C15 | C16 | C11 | 120.8° | 119.9° |
| C15 | C16 | H14 | 119.6° | 120.1° |
| C9 | C8 | C7 | 119.5° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C9 | C8 | H8 | 120.3° | 120.1° |
| C8 | C9 | H9 | 119.8° | 119.9° |
| C8 | C7 | C6 | 120.4° | 120.0° |
| C8 | C7 | H7 | 119.8° | 120.0° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C19 | C20 | C21 | 120.2° | 118.3° |
| C20 | C19 | C18 | 116.4° | 119.0° |
| C19 | C20 | H17 | 119.9° | 120.9° |
| C20 | C21 | C17 | 118.4° | 119.3° |
| C21 | C20 | H17 | 119.9° | 120.8° |
| C20 | C21 | H18 | 120.8° | 120.3° |
| C9 | C10 | C5 | 121.0° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | H10 | 119.5° | 120.0° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C19 | C18 | N4 | 124.4° | 120.6° |
| C19 | C18 | H16 | 117.8° | 119.8° |
| C16 | C11 | C2 | 120.9° | 120.0° |
| C11 | C16 | H14 | 119.6° | 120.1° |
| C11 | C2 | C5 | 117.0° | 110.5° |
| C11 | C2 | N1 | 108.4° | 110.4° |
| C11 | C2 | C1 | 110.1° | 110.5° |
| C21 | C17 | N4 | 123.3° | 121.0° |
| C21 | C17 | H15 | 118.4° | 119.5° |
| C17 | C21 | H18 | 120.8° | 120.4° |
| C10 | C5 | C6 | 117.9° | 119.9° |
| C10 | C5 | C2 | 121.3° | 120.0° |
| C5 | C10 | H10 | 119.5° | 119.9° |
| C6 | C5 | C2 | 120.8° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C5 | C2 | N1 | 108.7° | 110.5° |
| C5 | C2 | C1 | 110.1° | 110.5° |
| C18 | N4 | C17 | 117.3° | 121.8° |
| N4 | C18 | H16 | 117.8° | 119.7° |
| N4 | C17 | H15 | 118.4° | 119.5° |
| N1 | C2 | C1 | 101.3° | 104.4° |
| C2 | N1 | C3 | 109.7° | 106.6° |
| C2 | N1 | H19 | 125.1° | 126.8° |
| C2 | C1 | O1 | 127.4° | 126.7° |
| C2 | C1 | N2 | 107.3° | 106.6° |
| O1 | C1 | N2 | 125.3° | 126.7° |
| N1 | C3 | N2 | 112.9° | 111.3° |
| N1 | C3 | N3 | 124.6° | 124.5° |
| C3 | N1 | H19 | 125.1° | 126.6° |
| C1 | N2 | C3 | 108.7° | 111.2° |
| C1 | N2 | C4 | 123.6° | 124.4° |
| N2 | C3 | N3 | 122.5° | 124.3° |
| C3 | N2 | C4 | 127.7° | 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 | 109.5° | 109.5° |
| H3 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
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° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | C15 | C19 | 176.4° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C12 | H11 | 179.8° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.5° | 0.0° |
| C13 | C12 | C11 | C2 | 177.4° | 179.7° |
| C12 | C13 | C14 | H13 | 179.8° | 179.9° |
| C14 | C15 | C19 | C16 | 177.0° | 179.9° |
| C14 | C15 | C19 | C20 | 60.7° | 0.0° |
| C14 | C15 | C19 | C18 | 122.6° | 180.0° |
| C14 | C15 | C16 | C11 | 1.0° | 0.0° |
| C15 | C14 | C13 | H12 | 179.8° | 180.0° |
| C14 | C15 | C16 | H14 | 179.0° | 179.7° |
| C12 | C11 | C16 | C15 | 0.9° | 0.0° |
| C12 | C11 | C16 | C2 | 177.9° | 179.7° |
| C12 | C11 | C2 | C5 | 5.4° | 70.0° |
| C12 | C11 | C2 | N1 | 128.7° | 167.5° |
| C12 | C11 | C2 | C1 | 121.3° | 52.6° |
| C11 | C12 | C13 | H12 | 179.8° | 180.0° |
| C12 | C11 | C16 | H14 | 179.1° | 179.7° |
| C15 | C19 | C20 | C18 | 176.9° | 179.9° |
| C15 | C19 | C20 | C21 | 176.5° | 179.8° |
| C19 | C15 | C16 | C11 | 176.0° | 179.9° |
| C15 | C19 | C18 | N4 | 175.6° | 180.0° |
| C19 | C15 | C14 | H13 | 3.6° | 0.0° |
| C19 | C15 | C16 | H14 | 3.9° | 0.3° |
| C15 | C19 | C18 | H16 | 4.4° | 0.1° |
| C15 | C19 | C20 | H17 | 3.5° | 0.1° |
| C16 | C15 | C19 | C20 | 116.3° | 180.0° |
| C16 | C15 | C19 | C18 | 60.4° | 0.1° |
| C15 | C16 | C11 | H14 | 180.0° | 179.7° |
| C15 | C16 | C11 | C2 | 177.0° | 179.7° |
| C16 | C15 | C14 | H13 | 179.4° | 179.9° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C8 | C9 | C10 | C5 | 0.4° | 0.6° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C19 | C20 | C21 | H17 | 180.0° | 179.8° |
| C19 | C20 | C21 | C17 | 0.4° | 0.4° |
| C20 | C19 | C18 | N4 | 1.3° | 0.1° |
| C20 | C19 | C18 | H16 | 178.8° | 180.0° |
| C19 | C20 | C21 | H18 | 179.7° | 179.9° |
| C21 | C20 | C19 | C18 | 0.4° | 0.2° |
| C20 | C21 | C17 | H18 | 180.0° | 179.5° |
| C20 | C21 | C17 | N4 | 0.3° | 0.4° |
| C20 | C21 | C17 | H15 | 179.7° | 179.8° |
| C9 | C10 | C5 | H10 | 180.0° | 179.4° |
| C9 | C10 | C5 | C6 | 0.9° | 0.6° |
| C9 | C10 | C5 | C2 | 179.1° | 179.7° |
| C10 | C9 | C8 | H8 | 179.7° | 180.0° |
| C7 | C6 | C5 | C10 | 0.8° | 0.3° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C2 | 179.2° | 180.0° |
| C6 | C7 | C8 | H8 | 179.6° | 179.7° |
| C19 | C18 | N4 | H16 | 180.0° | 179.9° |
| C19 | C18 | N4 | C17 | 1.3° | 0.1° |
| C18 | C19 | C20 | H17 | 179.6° | 180.0° |
| C16 | C11 | C2 | C5 | 176.7° | 110.3° |
| C16 | C11 | C2 | N1 | 53.4° | 12.2° |
| C16 | C11 | C2 | C1 | 56.6° | 127.1° |
| C16 | C11 | C12 | H11 | 179.4° | 180.0° |
| C11 | C2 | C5 | C10 | 90.3° | 76.6° |
| C11 | C2 | C5 | C6 | 89.6° | 103.7° |
| C11 | C2 | C5 | N1 | 123.2° | 122.5° |
| C11 | C2 | C5 | C1 | 126.7° | 122.5° |
| C11 | C2 | N1 | C1 | 115.9° | 118.7° |
| C11 | C2 | C1 | O1 | 68.8° | 61.3° |
| C11 | C2 | N1 | C3 | 114.8° | 118.8° |
| C11 | C2 | C1 | N2 | 112.6° | 118.5° |
| C2 | C11 | C12 | H11 | 2.6° | 0.3° |
| C2 | C11 | C16 | H14 | 3.0° | 0.0° |
| C11 | C2 | N1 | H19 | 65.2° | 61.3° |
| C21 | C17 | N4 | C18 | 0.5° | 0.1° |
| C21 | C17 | N4 | H15 | 180.0° | 179.8° |
| C17 | C21 | C20 | H17 | 179.7° | 179.7° |
| C10 | C5 | C6 | C2 | 179.9° | 179.7° |
| C10 | C5 | C2 | N1 | 146.5° | 161.0° |
| C10 | C5 | C2 | C1 | 36.3° | 46.0° |
| C10 | C5 | C6 | H6 | 179.2° | 179.7° |
| C5 | C10 | C9 | H9 | 179.7° | 179.7° |
| C6 | C5 | C2 | N1 | 33.6° | 18.8° |
| C6 | C5 | C2 | C1 | 143.8° | 133.8° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C5 | C10 | H10 | 179.1° | 180.0° |
| C5 | C2 | N1 | C1 | 116.0° | 118.8° |
| C5 | C2 | C1 | O1 | 61.6° | 61.3° |
| C5 | C2 | N1 | C3 | 117.1° | 118.7° |
| C5 | C2 | C1 | N2 | 117.0° | 119.0° |
| C2 | C5 | C6 | H6 | 0.8° | 0.0° |
| C2 | C5 | C10 | H10 | 0.8° | 0.3° |
| C5 | C2 | N1 | H19 | 62.9° | 61.2° |
| C18 | N4 | C17 | H15 | 179.5° | 180.0° |
| C17 | N4 | C18 | H16 | 178.7° | 180.0° |
| N4 | C17 | C21 | H18 | 179.7° | 179.9° |
| N1 | C2 | C1 | O1 | 176.5° | 180.0° |
| C2 | N1 | C3 | H19 | 180.0° | 179.9° |
| N1 | C2 | C1 | N2 | 2.1° | 0.2° |
| C2 | N1 | C3 | N2 | 0.2° | 0.3° |
| C2 | N1 | C3 | N3 | 179.7° | 180.0° |
| C2 | C1 | O1 | N2 | 178.4° | 179.7° |
| C1 | C2 | N1 | C3 | 1.1° | 0.1° |
| C2 | C1 | N2 | C3 | 2.3° | 0.4° |
| C2 | C1 | N2 | C4 | 179.1° | 179.7° |
| C1 | C2 | N1 | H19 | 178.9° | 180.0° |
| O1 | C1 | N2 | C3 | 176.4° | 179.9° |
| O1 | C1 | N2 | C4 | 2.2° | 0.0° |
| N1 | C3 | N2 | C1 | 1.7° | 0.5° |
| N1 | C3 | N2 | N3 | 179.9° | 179.8° |
| N1 | C3 | N2 | C4 | 179.8° | 179.6° |
| N1 | C3 | N3 | H1 | 179.9° | 180.0° |
| C1 | N2 | C3 | C4 | 178.5° | 179.9° |
| C1 | N2 | C3 | N3 | 178.2° | 179.8° |
| C1 | N2 | C4 | H3 | 180.0° | 90.1° |
| C1 | N2 | C4 | H4 | 60.0° | 150.0° |
| C1 | N2 | C4 | H5 | 60.0° | 30.0° |
| N2 | C3 | N3 | H1 | 0.0° | 0.2° |
| C3 | N2 | C4 | H3 | 1.7° | 89.8° |
| C3 | N2 | C4 | H4 | 121.7° | 30.2° |
| C3 | N2 | C4 | H5 | 118.3° | 150.1° |
| N2 | C3 | N1 | H19 | 179.8° | 179.8° |
| N3 | C3 | N2 | C4 | 0.3° | 0.1° |
| N3 | C3 | N1 | H19 | 0.3° | 0.0° |
| N2 | C4 | H3 | H4 | 120.0° | 120.0° |
| N2 | C4 | H3 | H5 | 120.0° | 120.1° |
| N2 | C4 | H4 | H5 | 120.0° | 120.0° |
| H3 | C4 | H4 | H5 | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 0.4° | 0.3° |
| H8 | C8 | C9 | H9 | 0.3° | 0.3° |
| H9 | C9 | C10 | H10 | 0.3° | 0.3° |
| H11 | C12 | C13 | H12 | 0.2° | 0.0° |
| H12 | C13 | C14 | H13 | 0.2° | 0.0° |
| H15 | C17 | C21 | H18 | 0.3° | 0.3° |
| H17 | C20 | C21 | H18 | 0.3° | 0.2° |
