3TO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | N1 | sing | 1.32Å | 1.40Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| O1 | C19 | sing | 1.34Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C3 | sing | 1.39Å | 1.33Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C4 | C3 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | N3 | sing | 1.47Å | 1.47Å | |
| C16 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C20 | sing | 1.47Å | 1.48Å | |
| C6 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.53Å | 1.56Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C13 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C17 | doub | 1.35Å | 1.34Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.41Å | 1.44Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | doub | 1.34Å | 1.34Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | C2 | 118.5° | 119.3° |
| C5 | C1 | H1 | 120.8° | 120.4° |
| C1 | C5 | C4 | 121.1° | 118.5° |
| C1 | C5 | H5 | 119.5° | 120.8° |
| C2 | C1 | H1 | 120.7° | 120.3° |
| C1 | C2 | N1 | 120.3° | 120.9° |
| C1 | C2 | H2 | 119.9° | 119.6° |
| C3 | N1 | C2 | 123.1° | 121.6° |
| N1 | C3 | N2 | 120.0° | 119.7° |
| N1 | C3 | C4 | 118.8° | 120.6° |
| N1 | C2 | H2 | 119.9° | 119.5° |
| C15 | O1 | C19 | 104.0° | 109.5° |
| O1 | C15 | C16 | 122.4° | 125.8° |
| O1 | C15 | C17 | 112.6° | 108.4° |
| O1 | C19 | C18 | 112.4° | 108.4° |
| O1 | C19 | H19 | 123.8° | 125.8° |
| C3 | N2 | HN2 | 109.5° | 120.0° |
| C3 | N2 | HN2A | 109.5° | 120.0° |
| N2 | C3 | C4 | 121.2° | 119.7° |
| HN2 | N2 | HN2A | 109.4° | 120.0° |
| C3 | C4 | C6 | 122.0° | 120.4° |
| C3 | C4 | C5 | 118.3° | 119.1° |
| C14 | N3 | C16 | 108.9° | 111.0° |
| C14 | N3 | C20 | 110.6° | 111.0° |
| N3 | C14 | C10 | 112.5° | 109.5° |
| N3 | C14 | H14 | 108.5° | 109.5° |
| N3 | C14 | H14A | 108.5° | 109.5° |
| C16 | N3 | C20 | 110.1° | 111.0° |
| N3 | C16 | C15 | 110.4° | 109.5° |
| N3 | C16 | H16 | 109.2° | 109.5° |
| N3 | C16 | H16A | 109.1° | 109.5° |
| N3 | C20 | H20 | 109.5° | 109.5° |
| N3 | C20 | H20A | 109.5° | 109.5° |
| N3 | C20 | H20B | 109.5° | 109.5° |
| C6 | C4 | C5 | 119.6° | 120.5° |
| C4 | C6 | C7 | 112.8° | 109.5° |
| C4 | C6 | H6 | 108.4° | 109.5° |
| C4 | C6 | H6A | 108.4° | 109.4° |
| C4 | C5 | H5 | 119.4° | 120.7° |
| C7 | C6 | H6 | 108.4° | 109.5° |
| C7 | C6 | H6A | 108.4° | 109.5° |
| C6 | C7 | C8 | 112.9° | 109.5° |
| C6 | C7 | H7 | 108.3° | 109.4° |
| C6 | C7 | H7A | 108.3° | 109.5° |
| H6 | C6 | H6A | 110.5° | 109.5° |
| C8 | C7 | H7 | 108.4° | 109.5° |
| C8 | C7 | H7A | 108.3° | 109.5° |
| C7 | C8 | C13 | 121.0° | 120.0° |
| C7 | C8 | C9 | 119.1° | 120.0° |
| H7 | C7 | H7A | 110.6° | 109.5° |
| C13 | C8 | C9 | 119.8° | 120.0° |
| C8 | C13 | C12 | 120.0° | 120.0° |
| C8 | C13 | H13 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | C14 | 120.2° | 120.0° |
| C11 | C10 | C14 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C10 | C14 | H14 | 108.5° | 109.4° |
| C10 | C14 | H14A | 108.5° | 109.4° |
| C12 | C11 | H11 | 120.1° | 120.1° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| H14 | C14 | H14A | 110.4° | 109.5° |
| C16 | C15 | C17 | 125.0° | 125.8° |
| C15 | C16 | H16 | 109.1° | 109.5° |
| C15 | C16 | H16A | 109.1° | 109.4° |
| C15 | C17 | C18 | 105.7° | 106.8° |
| C15 | C17 | H17 | 127.2° | 126.6° |
| H16 | C16 | H16A | 109.8° | 109.5° |
| C18 | C17 | H17 | 127.2° | 126.6° |
| C17 | C18 | C19 | 105.3° | 106.8° |
| C17 | C18 | H18 | 127.3° | 126.5° |
| C19 | C18 | H18 | 127.3° | 126.6° |
| C18 | C19 | H19 | 123.8° | 125.8° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.4° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | C2 | H1 | 180.0° | 179.7° |
| C5 | C1 | C2 | N1 | 0.0° | 0.3° |
| C5 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C5 | C4 | C3 | 0.1° | 0.5° |
| C1 | C5 | C4 | C6 | 180.0° | 179.8° |
| C1 | C5 | C4 | H5 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 0.0° | 0.0° |
| C1 | C2 | N1 | H2 | 180.0° | 180.0° |
| C2 | C1 | C5 | C4 | 0.1° | 0.0° |
| C2 | C1 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C2 | N1 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H1 | C1 | C5 | C4 | 179.9° | 179.7° |
| H1 | C1 | C5 | H5 | 0.1° | 0.3° |
| C3 | N1 | C2 | H2 | 180.0° | 179.9° |
| N1 | C3 | N2 | C4 | 180.0° | 179.4° |
| N1 | C3 | N2 | HN2 | 0.0° | 0.0° |
| N1 | C3 | N2 | HN2A | 120.0° | 180.0° |
| N1 | C3 | C4 | C6 | 180.0° | 179.4° |
| N1 | C3 | C4 | C5 | 0.0° | 0.8° |
| C2 | N1 | C3 | N2 | 179.9° | 180.0° |
| C2 | N1 | C3 | C4 | 0.0° | 0.6° |
| O1 | C15 | C16 | N3 | 102.9° | 90.0° |
| O1 | C15 | C16 | C17 | 180.0° | 180.0° |
| O1 | C15 | C16 | H16 | 137.1° | 150.0° |
| O1 | C15 | C16 | H16A | 17.1° | 30.0° |
| O1 | C15 | C17 | C18 | 0.1° | 0.0° |
| O1 | C15 | C17 | H17 | 179.9° | 180.0° |
| C15 | O1 | C19 | C18 | 0.0° | 0.0° |
| C15 | O1 | C19 | H19 | 179.9° | 180.0° |
| C19 | O1 | C15 | C16 | 180.0° | 180.0° |
| C19 | O1 | C15 | C17 | 0.0° | 0.0° |
| O1 | C19 | C18 | C17 | 0.1° | 0.0° |
| O1 | C19 | C18 | H19 | 180.0° | 180.0° |
| O1 | C19 | C18 | H18 | 179.9° | 180.0° |
| C3 | N2 | HN2 | HN2A | 120.0° | 180.0° |
| N2 | C3 | C4 | C6 | 0.1° | 0.1° |
| N2 | C3 | C4 | C5 | 180.0° | 179.8° |
| HN2 | N2 | C3 | C4 | 180.0° | 179.4° |
| HN2A | N2 | C3 | C4 | 60.0° | 0.6° |
| C3 | C4 | C6 | C5 | 179.9° | 179.7° |
| C3 | C4 | C5 | H5 | 179.9° | 179.5° |
| C3 | C4 | C6 | C7 | 69.2° | 85.0° |
| C3 | C4 | C6 | H6 | 50.8° | 155.0° |
| C3 | C4 | C6 | H6A | 170.8° | 35.0° |
| C14 | N3 | C16 | C20 | 121.4° | 123.9° |
| N3 | C14 | C10 | C9 | 62.2° | 90.0° |
| N3 | C14 | C10 | C11 | 117.8° | 90.0° |
| N3 | C14 | C10 | H14 | 120.0° | 120.0° |
| N3 | C14 | C10 | H14A | 120.0° | 120.0° |
| N3 | C14 | H14 | H14A | 118.7° | 120.1° |
| C14 | N3 | C16 | C15 | 160.3° | 170.0° |
| C14 | N3 | C16 | H16 | 40.3° | 50.0° |
| C14 | N3 | C16 | H16A | 79.7° | 70.0° |
| C14 | N3 | C20 | H20 | 180.0° | 60.1° |
| C14 | N3 | C20 | H20A | 60.0° | 179.9° |
| C14 | N3 | C20 | H20B | 60.0° | 60.0° |
| C16 | N3 | C14 | C10 | 166.1° | 170.0° |
| C16 | N3 | C14 | H14 | 73.9° | 70.0° |
| C16 | N3 | C14 | H14A | 46.1° | 50.1° |
| N3 | C16 | C15 | H16 | 120.0° | 120.0° |
| N3 | C16 | C15 | H16A | 120.0° | 120.0° |
| N3 | C16 | C15 | C17 | 77.1° | 90.0° |
| N3 | C16 | H16 | H16A | 119.6° | 120.0° |
| C16 | N3 | C20 | H20 | 59.6° | 176.0° |
| C16 | N3 | C20 | H20A | 60.4° | 56.0° |
| C16 | N3 | C20 | H20B | 179.6° | 64.0° |
| C20 | N3 | C14 | C10 | 72.7° | 66.1° |
| C20 | N3 | C14 | H14 | 47.3° | 53.9° |
| C20 | N3 | C14 | H14A | 167.2° | 174.0° |
| C20 | N3 | C16 | C15 | 78.2° | 66.0° |
| C20 | N3 | C16 | H16 | 161.8° | 173.9° |
| C20 | N3 | C16 | H16A | 41.7° | 53.9° |
| N3 | C20 | H20 | H20A | 120.0° | 120.0° |
| N3 | C20 | H20 | H20B | 120.0° | 120.0° |
| N3 | C20 | H20A | H20B | 120.0° | 120.0° |
| C6 | C4 | C5 | H5 | 0.0° | 0.2° |
| C4 | C6 | C7 | H6 | 120.0° | 120.0° |
| C4 | C6 | C7 | H6A | 120.0° | 120.0° |
| C4 | C6 | H6 | H6A | 118.6° | 120.0° |
| C4 | C6 | C7 | C8 | 68.5° | 180.0° |
| C4 | C6 | C7 | H7 | 51.5° | 60.0° |
| C4 | C6 | C7 | H7A | 171.5° | 60.0° |
| C5 | C4 | C6 | C7 | 110.9° | 95.3° |
| C5 | C4 | C6 | H6 | 129.1° | 24.7° |
| C5 | C4 | C6 | H6A | 9.1° | 144.7° |
| C7 | C6 | H6 | H6A | 118.7° | 120.0° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7A | 118.6° | 120.0° |
| C6 | C7 | C8 | C13 | 39.8° | 90.3° |
| C6 | C7 | C8 | C9 | 140.0° | 90.0° |
| H6 | C6 | C7 | C8 | 171.5° | 60.0° |
| H6 | C6 | C7 | H7 | 68.5° | 180.0° |
| H6 | C6 | C7 | H7A | 51.5° | 60.0° |
| H6A | C6 | C7 | C8 | 51.5° | 60.0° |
| H6A | C6 | C7 | H7 | 171.5° | 59.9° |
| H6A | C6 | C7 | H7A | 68.5° | 180.0° |
| C8 | C7 | H7 | H7A | 118.6° | 120.0° |
| C7 | C8 | C13 | C9 | 179.8° | 179.8° |
| C7 | C8 | C9 | C10 | 179.7° | 180.0° |
| C7 | C8 | C9 | H9 | 0.3° | 0.1° |
| C7 | C8 | C13 | C12 | 179.7° | 179.7° |
| C7 | C8 | C13 | H13 | 0.3° | 0.2° |
| H7 | C7 | C8 | C13 | 159.8° | 149.8° |
| H7 | C7 | C8 | C9 | 20.0° | 30.0° |
| H7A | C7 | C8 | C13 | 80.2° | 29.7° |
| H7A | C7 | C8 | C9 | 100.0° | 150.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.3° |
| C13 | C8 | C9 | H9 | 179.9° | 179.7° |
| C8 | C13 | C12 | C11 | 0.1° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.6° |
| C8 | C13 | C12 | H12 | 179.9° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | C14 | 180.0° | 180.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.5° |
| C9 | C8 | C13 | H13 | 179.9° | 180.0° |
| C9 | C10 | C11 | C14 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C9 | C10 | C14 | H14 | 177.8° | 30.0° |
| C9 | C10 | C14 | H14A | 57.8° | 150.0° |
| H9 | C9 | C10 | C11 | 180.0° | 179.9° |
| H9 | C9 | C10 | C14 | 0.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C14 | H14 | 2.2° | 150.0° |
| C11 | C10 | C14 | H14A | 122.2° | 30.0° |
| C14 | C10 | C11 | C12 | 180.0° | 180.0° |
| C14 | C10 | C11 | H11 | 0.0° | 0.0° |
| C10 | C14 | H14 | H14A | 118.8° | 119.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 179.8° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.2° |
| C15 | C16 | H16 | H16A | 119.6° | 120.0° |
| C16 | C15 | C17 | C18 | 180.0° | 180.0° |
| C16 | C15 | C17 | H17 | 0.1° | 0.0° |
| C17 | C15 | C16 | H16 | 42.9° | 30.0° |
| C17 | C15 | C16 | H16A | 162.9° | 150.0° |
| C15 | C17 | C18 | H17 | 180.0° | 180.0° |
| C15 | C17 | C18 | C19 | 0.1° | 0.0° |
| C15 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
