756
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C21 | N2 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C15 | doub | 1.30Å | 1.32Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.54Å | 1.51Å | |
| C14 | N | sing | 1.47Å | 1.46Å | |
| C10 | N | sing | 1.47Å | 1.47Å | |
| N | C9 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.44Å | Aromatic |
| C2 | C1 | doub | 1.34Å | 1.37Å | Aromatic |
| C9 | C5 | sing | 1.48Å | 1.49Å | |
| C9 | O1 | doub | 1.22Å | 1.22Å | |
| C3 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C1 | O | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | O | sing | 1.35Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 120.8° | 120.5° |
| C19 | C18 | C17 | 120.8° | 120.6° |
| C18 | C19 | H20 | 119.6° | 119.8° |
| C19 | C18 | H21 | 119.6° | 119.7° |
| C19 | C20 | C21 | 118.1° | 119.7° |
| C19 | C20 | H19 | 120.9° | 120.1° |
| C20 | C19 | H20 | 119.6° | 119.8° |
| C18 | C17 | C16 | 119.0° | 120.0° |
| C17 | C18 | H21 | 119.6° | 119.7° |
| C18 | C17 | H22 | 120.5° | 120.0° |
| C20 | C21 | C16 | 121.7° | 119.9° |
| C20 | C21 | N2 | 132.3° | 134.2° |
| C21 | C20 | H19 | 120.9° | 120.2° |
| C17 | C16 | C21 | 119.6° | 119.4° |
| C17 | C16 | N1 | 130.7° | 133.6° |
| C16 | C17 | H22 | 120.5° | 120.0° |
| C16 | C21 | N2 | 106.0° | 106.0° |
| C21 | C16 | N1 | 109.8° | 107.0° |
| C21 | N2 | C15 | 106.1° | 107.4° |
| C21 | N2 | H17 | 126.9° | 126.3° |
| C16 | N1 | C15 | 104.5° | 109.6° |
| N2 | C15 | N1 | 113.6° | 110.1° |
| N2 | C15 | C13 | 120.6° | 125.0° |
| C15 | N2 | H17 | 127.0° | 126.3° |
| N1 | C15 | C13 | 125.8° | 124.9° |
| C15 | C13 | C12 | 111.2° | 109.5° |
| C15 | C13 | C14 | 104.8° | 109.5° |
| C15 | C13 | H10 | 108.2° | 109.5° |
| C13 | C12 | C11 | 111.4° | 109.5° |
| C12 | C13 | C14 | 116.8° | 109.3° |
| C12 | C13 | H10 | 107.7° | 109.5° |
| C13 | C12 | H11 | 109.0° | 109.4° |
| C13 | C12 | H12 | 109.0° | 109.5° |
| C12 | C11 | C10 | 110.7° | 109.2° |
| C11 | C12 | H11 | 109.0° | 109.4° |
| C11 | C12 | H12 | 109.0° | 109.5° |
| C12 | C11 | H13 | 109.2° | 109.5° |
| C12 | C11 | H14 | 109.1° | 109.5° |
| C13 | C14 | N | 110.0° | 108.7° |
| C13 | C14 | H8 | 109.3° | 109.6° |
| C13 | C14 | H9 | 109.4° | 109.7° |
| C14 | C13 | H10 | 107.7° | 109.5° |
| C11 | C10 | N | 110.5° | 108.5° |
| C10 | C11 | H13 | 109.1° | 109.6° |
| C10 | C11 | H14 | 109.2° | 109.4° |
| C11 | C10 | H15 | 109.2° | 109.6° |
| C11 | C10 | H16 | 109.2° | 109.6° |
| C14 | N | C10 | 113.2° | 118.8° |
| C14 | N | C9 | 123.1° | 120.6° |
| N | C14 | H8 | 109.4° | 109.6° |
| N | C14 | H9 | 109.3° | 109.6° |
| C10 | N | C9 | 123.6° | 120.6° |
| N | C10 | H15 | 109.2° | 109.8° |
| N | C10 | H16 | 109.2° | 109.5° |
| N | C9 | C5 | 118.3° | 120.0° |
| N | C9 | O1 | 121.9° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.3° |
| C4 | C3 | C2 | 136.3° | 134.3° |
| C4 | C3 | C8 | 117.8° | 120.2° |
| C3 | C4 | H1 | 119.9° | 120.3° |
| C4 | C5 | C9 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C5 | C4 | H1 | 119.9° | 120.3° |
| C3 | C2 | C1 | 106.9° | 106.1° |
| C2 | C3 | C8 | 105.9° | 105.5° |
| C3 | C2 | H4 | 126.5° | 126.9° |
| C2 | C1 | C | 134.0° | 124.9° |
| C2 | C1 | O | 110.4° | 110.2° |
| C1 | C2 | H4 | 126.5° | 127.0° |
| C5 | C9 | O1 | 119.8° | 120.0° |
| C9 | C5 | C6 | 120.1° | 120.0° |
| C3 | C8 | O | 110.2° | 107.2° |
| C3 | C8 | C7 | 123.4° | 119.5° |
| C5 | C6 | C7 | 121.0° | 120.6° |
| C5 | C6 | H2 | 119.5° | 119.7° |
| C | C1 | O | 115.5° | 124.9° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.4° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | O | C8 | 106.5° | 110.9° |
| O | C8 | C7 | 126.4° | 133.3° |
| C8 | C7 | C6 | 117.8° | 120.3° |
| C8 | C7 | H3 | 121.1° | 119.9° |
| C7 | C6 | H2 | 119.5° | 119.7° |
| C6 | C7 | H3 | 121.1° | 119.8° |
| H5 | C | H6 | 109.5° | 109.4° |
| H5 | C | H7 | 109.4° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.4° | 109.7° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H20 | 180.0° | 179.8° |
| C19 | C18 | C17 | H21 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.5° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.3° |
| C19 | C20 | C21 | H19 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 0.0° | 0.1° |
| C19 | C20 | C21 | N2 | 180.0° | 179.7° |
| C20 | C19 | C18 | H21 | 180.0° | 180.0° |
| C18 | C17 | C16 | H22 | 180.0° | 179.5° |
| C18 | C17 | C16 | C21 | 0.0° | 0.5° |
| C18 | C17 | C16 | N1 | 180.0° | 179.8° |
| C17 | C18 | C19 | H20 | 180.0° | 180.0° |
| C20 | C21 | C16 | C17 | 0.0° | 0.3° |
| C20 | C21 | C16 | N2 | 180.0° | 179.7° |
| C20 | C21 | C16 | N1 | 180.0° | 180.0° |
| C20 | C21 | N2 | C15 | 180.0° | 179.7° |
| C20 | C21 | N2 | H17 | 0.0° | 0.3° |
| C21 | C20 | C19 | H20 | 180.0° | 179.8° |
| C17 | C16 | C21 | N1 | 180.0° | 179.7° |
| C17 | C16 | C21 | N2 | 180.0° | 180.0° |
| C17 | C16 | N1 | C15 | 180.0° | 179.9° |
| C16 | C17 | C18 | H21 | 180.0° | 179.7° |
| C16 | C21 | N2 | C15 | 0.0° | 0.0° |
| C21 | C16 | N1 | C15 | 0.0° | 0.4° |
| C16 | C21 | N2 | H17 | 180.0° | 180.0° |
| C16 | C21 | C20 | H19 | 180.0° | 180.0° |
| C21 | C16 | C17 | H22 | 179.9° | 180.0° |
| N2 | C21 | C16 | N1 | 0.0° | 0.3° |
| C21 | N2 | C15 | H17 | 180.0° | 180.0° |
| C21 | N2 | C15 | N1 | 0.1° | 0.2° |
| C21 | N2 | C15 | C13 | 180.0° | 180.0° |
| N2 | C21 | C20 | H19 | 0.0° | 0.4° |
| C16 | N1 | C15 | N2 | 0.1° | 0.4° |
| C16 | N1 | C15 | C13 | 180.0° | 179.8° |
| N1 | C16 | C17 | H22 | 0.0° | 0.3° |
| N2 | C15 | N1 | C13 | 179.9° | 179.8° |
| N2 | C15 | C13 | C12 | 21.4° | 84.9° |
| N2 | C15 | C13 | C14 | 105.6° | 35.0° |
| N2 | C15 | C13 | H10 | 139.6° | 155.1° |
| N1 | C15 | C13 | C12 | 158.5° | 94.9° |
| N1 | C15 | C13 | C14 | 74.5° | 145.3° |
| N1 | C15 | C13 | H10 | 40.3° | 25.2° |
| N1 | C15 | N2 | H17 | 179.9° | 179.8° |
| C15 | C13 | C12 | C14 | 120.2° | 119.9° |
| C15 | C13 | C12 | H10 | 118.5° | 120.1° |
| C15 | C13 | C12 | C11 | 162.9° | 178.7° |
| C15 | C13 | C14 | H10 | 115.1° | 120.1° |
| C15 | C13 | C14 | N | 168.2° | 174.6° |
| C15 | C13 | C14 | H8 | 48.0° | 65.7° |
| C15 | C13 | C14 | H9 | 71.8° | 54.8° |
| C15 | C13 | C12 | H11 | 76.8° | 58.7° |
| C15 | C13 | C12 | H12 | 42.6° | 61.3° |
| C13 | C15 | N2 | H17 | 0.0° | 0.0° |
| C13 | C12 | C11 | H11 | 120.3° | 120.0° |
| C13 | C12 | C11 | H12 | 120.3° | 120.1° |
| C12 | C13 | C14 | H10 | 121.3° | 120.0° |
| C13 | C12 | C11 | C10 | 48.3° | 61.5° |
| C12 | C13 | C14 | N | 44.6° | 54.6° |
| C12 | C13 | C14 | H8 | 75.5° | 174.4° |
| C12 | C13 | C14 | H9 | 164.7° | 65.2° |
| C13 | C12 | H11 | H12 | 119.2° | 120.0° |
| C13 | C12 | C11 | H13 | 71.8° | 58.5° |
| C13 | C12 | C11 | H14 | 168.5° | 178.7° |
| C11 | C12 | C13 | C14 | 42.7° | 61.4° |
| C12 | C11 | C10 | H13 | 120.2° | 120.0° |
| C12 | C11 | C10 | H14 | 120.2° | 119.9° |
| C12 | C11 | C10 | N | 59.0° | 54.9° |
| C11 | C12 | C13 | H10 | 78.6° | 58.6° |
| C11 | C12 | H11 | H12 | 119.1° | 120.0° |
| C12 | C11 | H13 | H14 | 119.4° | 120.1° |
| C12 | C11 | C10 | H15 | 179.2° | 65.1° |
| C12 | C11 | C10 | H16 | 61.1° | 174.4° |
| C13 | C14 | N | H8 | 120.1° | 119.8° |
| C13 | C14 | N | H9 | 120.1° | 119.9° |
| C13 | C14 | N | C10 | 54.2° | 53.8° |
| C13 | C14 | N | C9 | 125.8° | 126.5° |
| C13 | C14 | H8 | H9 | 119.8° | 120.5° |
| C14 | C13 | C12 | H11 | 163.0° | 178.6° |
| C14 | C13 | C12 | H12 | 77.6° | 58.6° |
| C11 | C10 | N | C14 | 63.5° | 53.9° |
| C11 | C10 | N | H15 | 120.2° | 119.8° |
| C11 | C10 | N | H16 | 120.2° | 119.6° |
| C11 | C10 | N | C9 | 116.5° | 126.4° |
| C10 | C11 | C12 | H11 | 168.6° | 178.5° |
| C10 | C11 | C12 | H12 | 71.9° | 58.5° |
| C10 | C11 | H13 | H14 | 119.4° | 120.1° |
| C11 | C10 | H15 | H16 | 119.5° | 120.4° |
| C14 | N | C10 | C9 | 180.0° | 179.7° |
| C14 | N | C9 | C5 | 0.0° | 174.4° |
| C14 | N | C9 | O1 | 180.0° | 5.9° |
| N | C14 | H8 | H9 | 119.7° | 120.3° |
| N | C14 | C13 | H10 | 76.7° | 65.3° |
| C14 | N | C10 | H15 | 176.4° | 65.9° |
| C14 | N | C10 | H16 | 56.7° | 173.5° |
| C10 | N | C9 | C5 | 180.0° | 5.3° |
| C10 | N | C9 | O1 | 0.0° | 174.4° |
| C10 | N | C14 | H8 | 65.9° | 173.6° |
| C10 | N | C14 | H9 | 174.3° | 66.0° |
| N | C10 | C11 | H13 | 61.2° | 65.1° |
| N | C10 | C11 | H14 | 179.2° | 174.7° |
| N | C10 | H15 | H16 | 119.5° | 120.5° |
| N | C9 | C5 | C4 | 93.6° | 42.1° |
| N | C9 | C5 | O1 | 180.0° | 179.6° |
| N | C9 | C5 | C6 | 86.4° | 138.2° |
| C9 | N | C14 | H8 | 114.2° | 6.7° |
| C9 | N | C14 | H9 | 5.7° | 113.7° |
| C9 | N | C10 | H15 | 3.6° | 113.8° |
| C9 | N | C10 | H16 | 123.3° | 6.8° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C8 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C4 | C3 | C8 | O | 180.0° | 179.9° |
| C4 | C3 | C8 | C7 | 0.0° | 0.3° |
| C4 | C3 | C2 | H4 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 180.0° | 180.0° |
| C4 | C5 | C9 | C6 | 179.9° | 179.7° |
| C4 | C5 | C9 | O1 | 86.4° | 138.2° |
| C5 | C4 | C3 | C8 | 0.0° | 0.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.2° |
| C4 | C5 | C6 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | H4 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 180.0° | 180.0° |
| C3 | C2 | C1 | O | 0.0° | 0.0° |
| C2 | C3 | C8 | O | 0.0° | 0.1° |
| C2 | C3 | C8 | C7 | 180.0° | 179.7° |
| C2 | C3 | C4 | H1 | 0.0° | 0.0° |
| C1 | C2 | C3 | C8 | 0.0° | 0.0° |
| C2 | C1 | C | O | 179.9° | 180.0° |
| C2 | C1 | O | C8 | 0.1° | 0.1° |
| C2 | C1 | C | H5 | 179.9° | 90.0° |
| C2 | C1 | C | H6 | 60.1° | 150.1° |
| C2 | C1 | C | H7 | 59.9° | 30.1° |
| C9 | C5 | C6 | C7 | 180.0° | 180.0° |
| C9 | C5 | C4 | H1 | 0.0° | 0.0° |
| C9 | C5 | C6 | H2 | 0.0° | 0.0° |
| O1 | C9 | C5 | C6 | 93.6° | 41.5° |
| C3 | C8 | O | C1 | 0.0° | 0.1° |
| C3 | C8 | O | C7 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 0.0° | 0.4° |
| C8 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C8 | C7 | H3 | 180.0° | 179.7° |
| C8 | C3 | C2 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.8° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C | C1 | O | C8 | 180.0° | 179.9° |
| C | C1 | C2 | H4 | 0.0° | 0.1° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | O | C8 | C7 | 180.0° | 179.6° |
| O | C1 | C2 | H4 | 179.9° | 179.9° |
| O | C1 | C | H5 | 0.0° | 90.0° |
| O | C1 | C | H6 | 120.0° | 30.0° |
| O | C1 | C | H7 | 120.0° | 150.0° |
| O | C8 | C7 | C6 | 180.0° | 180.0° |
| O | C8 | C7 | H3 | 0.0° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| H2 | C6 | C7 | H3 | 0.0° | 0.0° |
| H5 | C | H6 | H7 | 119.9° | 120.0° |
| H8 | C14 | C13 | H10 | 163.1° | 54.4° |
| H9 | C14 | C13 | H10 | 43.3° | 174.9° |
| H10 | C13 | C12 | H11 | 41.7° | 61.4° |
| H10 | C13 | C12 | H12 | 161.1° | 178.6° |
| H11 | C12 | C11 | H13 | 48.4° | 61.4° |
| H11 | C12 | C11 | H14 | 71.2° | 58.7° |
| H12 | C12 | C11 | H13 | 167.9° | 178.6° |
| H12 | C12 | C11 | H14 | 48.2° | 61.3° |
| H13 | C11 | C10 | H15 | 59.0° | 174.9° |
| H13 | C11 | C10 | H16 | 178.6° | 54.4° |
| H14 | C11 | C10 | H15 | 60.7° | 54.8° |
| H14 | C11 | C10 | H16 | 59.0° | 65.7° |
| H19 | C20 | C19 | H20 | 0.0° | 0.2° |
| H20 | C19 | C18 | H21 | 0.0° | 0.2° |
| H21 | C18 | C17 | H22 | 0.1° | 0.2° |
