496
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.51Å | 1.52Å | |
| C16 | N17 | sing | 1.46Å | 1.46Å | |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| N3 | C2 | sing | 1.35Å | 1.30Å | |
| C2 | C4 | sing | 1.47Å | 1.49Å | |
| C24 | N17 | sing | 1.35Å | 1.33Å | Aromatic |
| C24 | C25 | doub | 1.35Å | 1.38Å | Aromatic |
| C14 | N13 | sing | 1.35Å | 1.33Å | |
| C14 | O15 | doub | 1.21Å | 1.24Å | |
| N13 | C12 | sing | 1.39Å | 1.35Å | |
| N17 | N18 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C4 | doub | 1.37Å | 1.47Å | Aromatic |
| C12 | S11 | sing | 1.70Å | 1.72Å | Aromatic |
| C4 | C5 | sing | 1.45Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.55Å | |
| C25 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C26 | O29 | sing | 1.43Å | 1.41Å | |
| N18 | C19 | doub | 1.31Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.52Å | 1.50Å | |
| C5 | C7 | doub | 1.34Å | 1.47Å | Aromatic |
| S11 | C7 | sing | 1.76Å | 1.67Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| C6 | C10 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.52Å | 1.49Å | |
| F21 | C20 | sing | 1.40Å | 1.32Å | |
| C20 | F22 | sing | 1.40Å | 1.30Å | |
| C20 | F23 | sing | 1.40Å | 1.29Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| O29 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C16 | N17 | 109.7° | 109.5° |
| C16 | C14 | N13 | 118.9° | 120.0° |
| C16 | C14 | O15 | 122.1° | 120.0° |
| C14 | C16 | H12 | 109.4° | 109.4° |
| C14 | C16 | H13 | 109.4° | 109.5° |
| C16 | N17 | C24 | 129.4° | 126.0° |
| C16 | N17 | N18 | 119.8° | 126.1° |
| N17 | C16 | H12 | 109.4° | 109.5° |
| N17 | C16 | H13 | 109.4° | 109.5° |
| O1 | C2 | N3 | 128.4° | 120.0° |
| O1 | C2 | C4 | 116.0° | 120.0° |
| N3 | C2 | C4 | 115.6° | 120.0° |
| C2 | N3 | H1 | 120.0° | 120.0° |
| C2 | N3 | H2 | 120.0° | 120.0° |
| C2 | C4 | C12 | 121.1° | 123.3° |
| C2 | C4 | C5 | 126.7° | 123.3° |
| N17 | C24 | C25 | 109.0° | 107.7° |
| C24 | N17 | N18 | 110.8° | 107.9° |
| N17 | C24 | H14 | 125.5° | 126.1° |
| C24 | C25 | C26 | 125.8° | 126.0° |
| C24 | C25 | C19 | 105.2° | 107.9° |
| C25 | C24 | H14 | 125.5° | 126.2° |
| N13 | C14 | O15 | 118.9° | 119.9° |
| C14 | N13 | C12 | 126.2° | 120.0° |
| C14 | N13 | H11 | 116.9° | 119.9° |
| N13 | C12 | C4 | 123.1° | 124.6° |
| N13 | C12 | S11 | 122.8° | 124.7° |
| C12 | N13 | H11 | 116.9° | 120.1° |
| N17 | N18 | C19 | 104.3° | 108.2° |
| C4 | C12 | S11 | 112.7° | 110.7° |
| C12 | C4 | C5 | 112.2° | 113.3° |
| C12 | S11 | C7 | 90.3° | 92.8° |
| C4 | C5 | C6 | 130.3° | 124.1° |
| C4 | C5 | C7 | 108.2° | 112.4° |
| C26 | C25 | C19 | 128.9° | 126.0° |
| C25 | C26 | O29 | 106.0° | 109.5° |
| C25 | C26 | H15 | 110.3° | 109.5° |
| C25 | C26 | H16 | 110.3° | 109.5° |
| C25 | C19 | N18 | 110.8° | 108.2° |
| C25 | C19 | C20 | 127.0° | 125.9° |
| O29 | C26 | H15 | 110.3° | 109.5° |
| O29 | C26 | H16 | 110.3° | 109.5° |
| C26 | O29 | H17 | 109.5° | 114.0° |
| N18 | C19 | C20 | 122.1° | 125.9° |
| C6 | C5 | C7 | 121.5° | 123.5° |
| C5 | C6 | C10 | 108.9° | 108.8° |
| C5 | C6 | H3 | 109.6° | 109.6° |
| C5 | C6 | H4 | 109.6° | 109.6° |
| C5 | C7 | S11 | 116.4° | 110.8° |
| C5 | C7 | C8 | 125.1° | 124.3° |
| S11 | C7 | C8 | 118.5° | 124.9° |
| C19 | C20 | F21 | 110.3° | 109.4° |
| C19 | C20 | F22 | 107.9° | 109.5° |
| C19 | C20 | F23 | 112.7° | 109.5° |
| C6 | C10 | C9 | 110.5° | 109.2° |
| C10 | C6 | H3 | 109.6° | 109.6° |
| C10 | C6 | H4 | 109.6° | 109.6° |
| C6 | C10 | H5 | 109.2° | 109.5° |
| C6 | C10 | H6 | 109.2° | 109.5° |
| C7 | C8 | C9 | 108.5° | 108.7° |
| C7 | C8 | H9 | 109.7° | 109.6° |
| C7 | C8 | H10 | 109.7° | 109.6° |
| F21 | C20 | F22 | 108.0° | 109.5° |
| F21 | C20 | F23 | 118.1° | 109.5° |
| F22 | C20 | F23 | 98.8° | 109.5° |
| C8 | C9 | C10 | 115.1° | 109.0° |
| C8 | C9 | H7 | 108.0° | 109.5° |
| C8 | C9 | H8 | 108.1° | 109.6° |
| C9 | C8 | H9 | 109.7° | 109.6° |
| C9 | C8 | H10 | 109.7° | 109.6° |
| C9 | C10 | H5 | 109.2° | 109.5° |
| C9 | C10 | H6 | 109.2° | 109.5° |
| C10 | C9 | H7 | 108.0° | 109.6° |
| C10 | C9 | H8 | 108.1° | 109.6° |
| H1 | N3 | H2 | 120.0° | 119.9° |
| H3 | C6 | H4 | 109.4° | 109.6° |
| H5 | C10 | H6 | 109.5° | 109.6° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.6° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C16 | N17 | H12 | 120.0° | 120.0° |
| C14 | C16 | N17 | H13 | 120.0° | 120.0° |
| C14 | C16 | N17 | C24 | 102.9° | 125.3° |
| C16 | C14 | N13 | O15 | 177.7° | 180.0° |
| C16 | C14 | N13 | C12 | 174.7° | 180.0° |
| C14 | C16 | N17 | N18 | 75.3° | 55.0° |
| C16 | C14 | N13 | H11 | 5.3° | 0.0° |
| C14 | C16 | H12 | H13 | 119.9° | 120.0° |
| C16 | N17 | C24 | N18 | 178.3° | 179.7° |
| C16 | N17 | C24 | C25 | 178.0° | 180.0° |
| N17 | C16 | C14 | N13 | 136.4° | 180.0° |
| N17 | C16 | C14 | O15 | 46.0° | 0.0° |
| C16 | N17 | N18 | C19 | 177.7° | 179.8° |
| N17 | C16 | H12 | H13 | 119.9° | 120.0° |
| C16 | N17 | C24 | H14 | 2.0° | 0.0° |
| O1 | C2 | N3 | C4 | 179.8° | 179.7° |
| O1 | C2 | C4 | C12 | 19.9° | 90.3° |
| O1 | C2 | C4 | C5 | 162.4° | 90.0° |
| O1 | C2 | N3 | H1 | 0.0° | 0.0° |
| O1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N3 | C2 | C4 | C12 | 160.3° | 89.4° |
| N3 | C2 | C4 | C5 | 17.4° | 90.3° |
| C2 | N3 | H1 | H2 | 180.0° | 179.9° |
| C2 | C4 | C12 | N13 | 11.2° | 0.0° |
| C2 | C4 | C12 | C5 | 178.0° | 179.7° |
| C2 | C4 | C12 | S11 | 178.1° | 179.9° |
| C2 | C4 | C5 | C6 | 0.1° | 0.0° |
| C2 | C4 | C5 | C7 | 179.4° | 180.0° |
| C4 | C2 | N3 | H1 | 179.9° | 179.7° |
| C4 | C2 | N3 | H2 | 0.2° | 0.3° |
| N17 | C24 | C25 | H14 | 180.0° | 180.0° |
| N17 | C24 | C25 | C26 | 175.4° | 179.9° |
| N17 | C24 | C25 | C19 | 0.3° | 0.0° |
| C24 | N17 | N18 | C19 | 0.9° | 0.4° |
| C24 | N17 | C16 | H12 | 17.2° | 5.3° |
| C24 | N17 | C16 | H13 | 137.1° | 114.7° |
| C25 | C24 | N17 | N18 | 0.4° | 0.3° |
| C24 | C25 | C26 | C19 | 174.6° | 179.9° |
| C24 | C25 | C26 | O29 | 117.2° | 0.1° |
| C24 | C25 | C19 | N18 | 0.8° | 0.3° |
| C24 | C25 | C19 | C20 | 178.1° | 179.9° |
| C24 | C25 | C26 | H15 | 123.4° | 119.9° |
| C24 | C25 | C26 | H16 | 2.3° | 120.1° |
| C14 | N13 | C12 | H11 | 180.0° | 180.0° |
| C14 | N13 | C12 | C4 | 179.1° | 180.0° |
| C14 | N13 | C12 | S11 | 13.5° | 0.1° |
| N13 | C14 | C16 | H12 | 103.6° | 60.0° |
| N13 | C14 | C16 | H13 | 16.3° | 60.0° |
| O15 | C14 | N13 | C12 | 7.6° | 0.0° |
| O15 | C14 | N13 | H11 | 172.4° | 180.0° |
| O15 | C14 | C16 | H12 | 74.1° | 120.0° |
| O15 | C14 | C16 | H13 | 166.0° | 120.0° |
| N13 | C12 | C4 | S11 | 166.9° | 179.9° |
| N13 | C12 | C4 | C5 | 170.8° | 179.7° |
| N13 | C12 | S11 | C7 | 170.8° | 179.8° |
| N17 | N18 | C19 | C25 | 1.0° | 0.4° |
| N17 | N18 | C19 | C20 | 178.5° | 179.9° |
| N18 | N17 | C16 | H12 | 164.6° | 175.0° |
| N18 | N17 | C16 | H13 | 44.7° | 65.0° |
| N18 | N17 | C24 | H14 | 179.7° | 179.7° |
| C12 | C4 | C5 | C6 | 177.9° | 179.8° |
| C12 | C4 | C5 | C7 | 1.6° | 0.2° |
| C4 | C12 | S11 | C7 | 3.9° | 0.3° |
| C4 | C12 | N13 | H11 | 0.9° | 0.0° |
| S11 | C12 | C4 | C5 | 3.9° | 0.4° |
| C12 | S11 | C7 | C5 | 3.1° | 0.2° |
| C12 | S11 | C7 | C8 | 177.6° | 179.9° |
| S11 | C12 | N13 | H11 | 166.5° | 179.8° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C4 | C5 | C7 | S11 | 1.4° | 0.0° |
| C4 | C5 | C6 | C10 | 159.2° | 162.9° |
| C4 | C5 | C7 | C8 | 179.3° | 180.0° |
| C4 | C5 | C6 | H3 | 39.3° | 77.3° |
| C4 | C5 | C6 | H4 | 80.8° | 43.1° |
| C25 | C26 | O29 | H15 | 119.4° | 120.1° |
| C25 | C26 | O29 | H16 | 119.5° | 120.0° |
| C26 | C25 | C19 | N18 | 174.6° | 179.6° |
| C26 | C25 | C19 | C20 | 2.7° | 0.0° |
| C26 | C25 | C24 | H14 | 4.7° | 0.1° |
| C25 | C26 | H15 | H16 | 121.6° | 120.0° |
| C25 | C26 | O29 | H17 | 180.0° | 180.0° |
| C19 | C25 | C26 | O29 | 57.4° | 180.0° |
| C25 | C19 | N18 | C20 | 177.5° | 179.7° |
| C25 | C19 | C20 | F21 | 85.2° | 30.0° |
| C25 | C19 | C20 | F22 | 32.5° | 89.9° |
| C25 | C19 | C20 | F23 | 140.4° | 150.0° |
| C19 | C25 | C24 | H14 | 179.7° | 180.0° |
| C19 | C25 | C26 | H15 | 62.0° | 60.0° |
| C19 | C25 | C26 | H16 | 176.9° | 60.0° |
| O29 | C26 | H15 | H16 | 121.6° | 120.0° |
| N18 | C19 | C20 | F21 | 91.8° | 150.4° |
| N18 | C19 | C20 | F22 | 150.5° | 89.7° |
| N18 | C19 | C20 | F23 | 42.5° | 30.4° |
| C6 | C5 | C7 | S11 | 179.0° | 180.0° |
| C5 | C6 | C10 | H3 | 119.9° | 119.8° |
| C5 | C6 | C10 | H4 | 119.9° | 119.8° |
| C6 | C5 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C10 | C9 | 51.1° | 50.7° |
| C5 | C6 | H3 | H4 | 120.2° | 120.3° |
| C5 | C6 | C10 | H5 | 69.0° | 170.5° |
| C5 | C6 | C10 | H6 | 171.3° | 69.3° |
| C5 | C7 | S11 | C8 | 179.3° | 179.9° |
| C7 | C5 | C6 | C10 | 21.4° | 17.1° |
| C5 | C7 | C8 | C9 | 8.9° | 16.5° |
| C7 | C5 | C6 | H3 | 141.3° | 102.7° |
| C7 | C5 | C6 | H4 | 98.6° | 136.9° |
| C5 | C7 | C8 | H9 | 128.7° | 136.4° |
| C5 | C7 | C8 | H10 | 111.0° | 103.2° |
| S11 | C7 | C8 | C9 | 171.9° | 163.4° |
| S11 | C7 | C8 | H9 | 52.1° | 43.6° |
| S11 | C7 | C8 | H10 | 68.3° | 76.9° |
| C19 | C20 | F21 | F22 | 117.6° | 120.0° |
| C19 | C20 | F21 | F23 | 131.6° | 120.0° |
| C19 | C20 | F22 | F23 | 117.4° | 120.0° |
| C6 | C10 | C9 | C8 | 65.9° | 70.3° |
| C6 | C10 | C9 | H5 | 120.2° | 119.9° |
| C6 | C10 | C9 | H6 | 120.2° | 119.9° |
| C10 | C6 | H3 | H4 | 120.3° | 120.3° |
| C6 | C10 | H5 | H6 | 119.5° | 120.2° |
| C6 | C10 | C9 | H7 | 54.8° | 49.5° |
| C6 | C10 | C9 | H8 | 173.2° | 169.7° |
| C7 | C8 | C9 | H9 | 119.8° | 119.9° |
| C7 | C8 | C9 | H10 | 119.9° | 119.8° |
| C7 | C8 | C9 | C10 | 40.8° | 49.9° |
| C7 | C8 | C9 | H7 | 80.0° | 69.9° |
| C7 | C8 | C9 | H8 | 161.6° | 169.9° |
| C7 | C8 | H9 | H10 | 120.5° | 120.4° |
| F21 | C20 | F22 | F23 | 123.4° | 120.0° |
| C8 | C9 | C10 | H7 | 120.8° | 119.8° |
| C8 | C9 | C10 | H8 | 120.8° | 120.0° |
| C8 | C9 | C10 | H5 | 54.2° | 169.8° |
| C8 | C9 | C10 | H6 | 173.9° | 49.6° |
| C8 | C9 | H7 | H8 | 117.4° | 120.2° |
| C9 | C8 | H9 | H10 | 120.4° | 120.3° |
| C9 | C10 | C6 | H3 | 171.1° | 69.2° |
| C9 | C10 | C6 | H4 | 68.8° | 170.5° |
| C9 | C10 | H5 | H6 | 119.5° | 120.2° |
| C10 | C9 | H7 | H8 | 117.5° | 120.2° |
| C10 | C9 | C8 | H9 | 160.6° | 169.8° |
| C10 | C9 | C8 | H10 | 79.1° | 69.9° |
| H3 | C6 | C10 | H5 | 50.9° | 50.7° |
| H3 | C6 | C10 | H6 | 68.8° | 170.9° |
| H4 | C6 | C10 | H5 | 171.1° | 69.7° |
| H4 | C6 | C10 | H6 | 51.4° | 50.5° |
| H5 | C10 | C9 | H7 | 175.0° | 70.4° |
| H5 | C10 | C9 | H8 | 66.6° | 49.8° |
| H6 | C10 | C9 | H7 | 65.3° | 169.4° |
| H6 | C10 | C9 | H8 | 53.1° | 70.4° |
| H7 | C9 | C8 | H9 | 39.8° | 49.9° |
| H7 | C9 | C8 | H10 | 160.1° | 170.2° |
| H8 | C9 | C8 | H9 | 78.6° | 70.3° |
| H8 | C9 | C8 | H10 | 41.7° | 50.1° |
| H15 | C26 | O29 | H17 | 60.5° | 60.0° |
| H16 | C26 | O29 | H17 | 60.6° | 60.0° |
