954
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| C1 | C | doub | 1.34Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| N | C4 | trip | 1.14Å | 1.14Å | |
| C4 | C3 | sing | 1.43Å | 1.41Å | |
| C3 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C | S | sing | 1.71Å | 1.74Å | Aromatic |
| C | C5 | sing | 1.51Å | 1.50Å | |
| N5 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C5 | sing | 1.55Å | 1.58Å | |
| C11 | N4 | sing | 1.48Å | 1.47Å | |
| C5 | C9 | sing | 1.54Å | 1.55Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | N4 | sing | 1.39Å | 1.38Å | |
| C12 | N6 | doub | 1.32Å | 1.36Å | Aromatic |
| N4 | C10 | sing | 1.47Å | 1.46Å | |
| C15 | F | sing | 1.35Å | 1.35Å | |
| C15 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C9 | C8 | sing | 1.49Å | 1.52Å | |
| N6 | C16 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | S1 | sing | 1.76Å | 1.76Å | |
| N1 | C6 | sing | 1.38Å | 1.33Å | |
| C8 | O | doub | 1.21Å | 1.22Å | |
| C8 | N3 | sing | 1.34Å | 1.38Å | |
| S1 | C17 | sing | 1.81Å | 1.80Å | |
| C6 | N3 | sing | 1.39Å | 1.40Å | |
| C6 | N2 | doub | 1.30Å | 1.31Å | |
| N3 | C7 | sing | 1.46Å | 1.47Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.9° | 113.3° |
| C2 | C1 | C | 113.5° | 115.1° |
| C2 | C1 | H14 | 123.2° | 122.4° |
| C1 | C2 | H15 | 123.5° | 123.4° |
| C2 | C3 | C4 | 128.3° | 125.5° |
| C2 | C3 | S | 110.9° | 109.1° |
| C3 | C2 | H15 | 123.5° | 123.3° |
| C1 | C | S | 109.8° | 110.9° |
| C1 | C | C5 | 129.2° | 124.5° |
| C | C1 | H14 | 123.3° | 122.5° |
| C14 | C13 | N5 | 116.6° | 120.4° |
| C14 | C13 | C15 | 120.8° | 120.4° |
| C13 | C14 | H1 | 109.5° | 109.5° |
| C13 | C14 | H2 | 109.5° | 109.5° |
| C13 | C14 | H3 | 109.5° | 109.5° |
| N | C4 | C3 | 176.7° | 180.0° |
| C4 | C3 | S | 120.8° | 125.5° |
| C3 | S | C | 92.9° | 91.6° |
| S | C | C5 | 121.0° | 124.5° |
| C | C5 | C11 | 117.6° | 112.3° |
| C | C5 | C9 | 108.5° | 112.3° |
| C | C5 | N1 | 109.2° | 112.6° |
| C13 | N5 | C12 | 115.7° | 121.0° |
| N5 | C13 | C15 | 122.5° | 119.3° |
| N5 | C12 | N4 | 117.6° | 119.2° |
| N5 | C12 | N6 | 125.2° | 121.7° |
| C13 | C15 | F | 122.8° | 120.8° |
| C13 | C15 | C16 | 116.7° | 118.4° |
| C5 | C11 | N4 | 103.2° | 105.2° |
| C11 | C5 | C9 | 100.0° | 102.2° |
| C11 | C5 | N1 | 111.7° | 108.1° |
| C5 | C11 | H12 | 111.0° | 110.3° |
| C5 | C11 | H13 | 111.0° | 110.3° |
| C11 | N4 | C12 | 130.3° | 111.0° |
| C11 | N4 | C10 | 112.0° | 108.6° |
| N4 | C11 | H12 | 111.0° | 110.3° |
| N4 | C11 | H13 | 111.0° | 110.3° |
| C9 | C5 | N1 | 109.2° | 108.9° |
| C5 | C9 | C10 | 103.4° | 103.9° |
| C5 | C9 | C8 | 114.6° | 111.5° |
| C5 | C9 | H9 | 110.6° | 110.7° |
| C5 | N1 | C6 | 124.5° | 117.7° |
| C5 | N1 | H11 | 117.7° | 121.1° |
| N4 | C12 | N6 | 117.2° | 119.2° |
| C12 | N4 | C10 | 117.5° | 111.0° |
| C12 | N6 | C16 | 118.4° | 120.6° |
| N4 | C10 | C9 | 103.9° | 107.3° |
| N4 | C10 | H7 | 110.8° | 109.9° |
| N4 | C10 | H8 | 110.9° | 109.9° |
| F | C15 | C16 | 120.3° | 120.8° |
| C15 | C16 | N6 | 121.3° | 119.0° |
| C15 | C16 | S1 | 116.3° | 120.5° |
| C10 | C9 | C8 | 106.0° | 110.3° |
| C9 | C10 | H7 | 110.9° | 109.9° |
| C9 | C10 | H8 | 110.8° | 110.0° |
| C10 | C9 | H9 | 110.9° | 110.2° |
| C9 | C8 | O | 120.7° | 118.1° |
| C9 | C8 | N3 | 117.2° | 123.8° |
| C8 | C9 | H9 | 111.0° | 110.1° |
| N6 | C16 | S1 | 122.4° | 120.5° |
| C16 | S1 | C17 | 102.6° | 100.0° |
| N1 | C6 | N3 | 118.9° | 117.4° |
| N1 | C6 | N2 | 122.0° | 121.3° |
| C6 | N1 | H11 | 117.8° | 121.2° |
| O | C8 | N3 | 122.0° | 118.1° |
| C8 | N3 | C6 | 123.0° | 120.6° |
| C8 | N3 | C7 | 116.9° | 119.7° |
| S1 | C17 | H4 | 109.5° | 109.5° |
| S1 | C17 | H5 | 109.5° | 109.5° |
| S1 | C17 | H6 | 109.5° | 109.4° |
| N3 | C6 | N2 | 118.8° | 121.3° |
| C6 | N3 | C7 | 120.1° | 119.7° |
| C6 | N2 | H10 | 112.0° | 120.0° |
| N3 | C7 | H16 | 109.5° | 109.5° |
| N3 | C7 | H17 | 109.5° | 109.5° |
| N3 | C7 | H18 | 109.5° | 109.5° |
| H1 | C14 | H2 | 109.4° | 109.5° |
| H1 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H6 | 109.4° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.9° |
| H12 | C11 | H13 | 109.5° | 110.4° |
| H16 | C7 | H17 | 109.4° | 109.4° |
| H16 | C7 | H18 | 109.5° | 109.4° |
| H17 | C7 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H15 | 180.0° | 180.0° |
| C2 | C1 | C | H14 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 175.4° | 180.0° |
| C1 | C2 | C3 | S | 0.6° | 0.0° |
| C2 | C1 | C | S | 0.1° | 0.0° |
| C2 | C1 | C | C5 | 177.3° | 179.7° |
| C3 | C2 | C1 | C | 0.5° | 0.0° |
| C2 | C3 | C4 | N | 161.5° | 43.1° |
| C2 | C3 | C4 | S | 175.7° | 180.0° |
| C2 | C3 | S | C | 0.4° | 0.0° |
| C3 | C2 | C1 | H14 | 179.6° | 179.9° |
| C1 | C | S | C3 | 0.2° | 0.0° |
| C1 | C | S | C5 | 177.4° | 179.7° |
| C1 | C | C5 | C11 | 48.6° | 91.1° |
| C1 | C | C5 | C9 | 63.9° | 154.4° |
| C1 | C | C5 | N1 | 177.2° | 31.1° |
| C | C1 | C2 | H15 | 179.6° | 180.0° |
| C14 | C13 | N5 | C15 | 177.6° | 179.9° |
| C14 | C13 | N5 | C12 | 176.7° | 179.9° |
| C14 | C13 | C15 | F | 12.5° | 0.1° |
| C14 | C13 | C15 | C16 | 173.9° | 179.7° |
| C13 | C14 | H1 | H2 | 120.0° | 120.0° |
| C13 | C14 | H1 | H3 | 120.0° | 120.0° |
| C13 | C14 | H2 | H3 | 120.0° | 120.0° |
| N | C4 | C3 | S | 14.1° | 136.9° |
| C4 | C3 | S | C | 175.9° | 180.0° |
| C4 | C3 | C2 | H15 | 4.6° | 0.0° |
| C3 | S | C | C5 | 177.3° | 179.8° |
| S | C3 | C2 | H15 | 179.4° | 180.0° |
| S | C | C5 | C11 | 134.5° | 88.5° |
| S | C | C5 | C9 | 113.0° | 25.9° |
| S | C | C5 | N1 | 5.9° | 149.2° |
| S | C | C1 | H14 | 179.9° | 180.0° |
| C | C5 | C11 | C9 | 117.2° | 120.5° |
| C | C5 | C11 | N1 | 127.4° | 124.8° |
| C | C5 | C11 | N4 | 151.7° | 155.5° |
| C | C5 | C9 | N1 | 118.9° | 125.3° |
| C | C5 | C9 | C10 | 165.0° | 153.5° |
| C | C5 | C9 | C8 | 80.1° | 87.7° |
| C | C5 | N1 | C6 | 86.9° | 72.4° |
| C | C5 | C9 | H9 | 46.3° | 35.2° |
| C | C5 | C11 | H12 | 32.7° | 85.5° |
| C | C5 | C11 | H13 | 89.3° | 36.6° |
| C5 | C | C1 | H14 | 2.7° | 0.3° |
| C | C5 | N1 | H11 | 93.1° | 107.7° |
| C13 | N5 | C12 | N4 | 179.7° | 180.0° |
| C13 | N5 | C12 | N6 | 1.6° | 0.2° |
| N5 | C13 | C15 | F | 170.0° | 180.0° |
| N5 | C13 | C15 | C16 | 3.6° | 0.2° |
| N5 | C13 | C14 | H1 | 0.0° | 90.0° |
| N5 | C13 | C14 | H2 | 120.0° | 30.0° |
| N5 | C13 | C14 | H3 | 120.0° | 150.0° |
| C12 | N5 | C13 | C15 | 0.9° | 0.0° |
| N5 | C12 | N4 | C11 | 3.1° | 179.3° |
| N5 | C12 | N4 | N6 | 178.8° | 179.8° |
| N5 | C12 | N4 | C10 | 173.0° | 59.8° |
| N5 | C12 | N6 | C16 | 1.3° | 0.2° |
| C13 | C15 | F | C16 | 173.4° | 179.8° |
| C13 | C15 | C16 | N6 | 4.0° | 0.2° |
| C13 | C15 | C16 | S1 | 174.8° | 179.8° |
| C15 | C13 | C14 | H1 | 177.7° | 90.0° |
| C15 | C13 | C14 | H2 | 62.3° | 150.0° |
| C15 | C13 | C14 | H3 | 57.7° | 30.1° |
| C5 | C11 | N4 | H12 | 119.0° | 119.0° |
| C5 | C11 | N4 | H13 | 119.0° | 118.9° |
| C11 | C5 | C9 | N1 | 117.4° | 114.2° |
| C5 | C11 | N4 | C12 | 168.2° | 145.8° |
| C5 | C11 | N4 | C10 | 15.5° | 23.6° |
| C11 | C5 | C9 | C10 | 41.3° | 33.0° |
| C11 | C5 | C9 | C8 | 156.2° | 151.8° |
| C11 | C5 | N1 | C6 | 141.3° | 163.0° |
| C11 | C5 | C9 | H9 | 77.4° | 85.3° |
| C5 | C11 | H12 | H13 | 122.9° | 122.1° |
| C11 | C5 | N1 | H11 | 38.7° | 16.9° |
| N4 | C11 | C5 | C9 | 34.5° | 35.0° |
| N4 | C11 | C5 | N1 | 80.9° | 79.7° |
| C11 | N4 | C12 | C10 | 176.1° | 120.9° |
| C11 | N4 | C12 | N6 | 178.1° | 0.5° |
| C11 | N4 | C10 | C9 | 10.6° | 2.3° |
| C11 | N4 | C10 | H7 | 129.7° | 117.2° |
| C11 | N4 | C10 | H8 | 108.5° | 121.8° |
| N4 | C11 | H12 | H13 | 122.9° | 122.1° |
| C5 | C9 | C10 | N4 | 32.9° | 19.9° |
| C5 | C9 | C10 | C8 | 120.9° | 119.6° |
| C5 | C9 | C10 | H9 | 118.5° | 118.6° |
| C5 | C9 | C8 | H9 | 126.1° | 123.2° |
| C9 | C5 | N1 | C6 | 31.6° | 52.7° |
| C5 | C9 | C8 | O | 159.7° | 164.3° |
| C5 | C9 | C8 | N3 | 23.4° | 15.6° |
| C5 | C9 | C10 | H7 | 152.0° | 139.3° |
| C5 | C9 | C10 | H8 | 86.2° | 99.6° |
| C9 | C5 | C11 | H12 | 84.5° | 154.0° |
| C9 | C5 | C11 | H13 | 153.5° | 83.8° |
| C9 | C5 | N1 | H11 | 148.4° | 127.1° |
| N1 | C5 | C9 | C10 | 76.1° | 81.2° |
| N1 | C5 | C9 | C8 | 38.8° | 37.6° |
| C5 | N1 | C6 | H11 | 180.0° | 179.9° |
| C5 | N1 | C6 | N3 | 5.0° | 41.3° |
| C5 | N1 | C6 | N2 | 170.2° | 138.7° |
| N1 | C5 | C9 | H9 | 165.2° | 160.5° |
| N1 | C5 | C11 | H12 | 160.1° | 39.2° |
| N1 | C5 | C11 | H13 | 38.1° | 161.4° |
| C12 | N4 | C10 | C9 | 166.2° | 124.6° |
| N4 | C12 | N6 | C16 | 180.0° | 180.0° |
| C12 | N4 | C10 | H7 | 47.1° | 5.1° |
| C12 | N4 | C10 | H8 | 74.7° | 115.9° |
| C12 | N4 | C11 | H12 | 72.8° | 95.2° |
| C12 | N4 | C11 | H13 | 49.2° | 27.0° |
| N6 | C12 | N4 | C10 | 5.8° | 120.4° |
| C12 | N6 | C16 | C15 | 1.7° | 0.0° |
| C12 | N6 | C16 | S1 | 177.0° | 180.0° |
| N4 | C10 | C9 | H7 | 119.1° | 119.4° |
| N4 | C10 | C9 | H8 | 119.1° | 119.5° |
| N4 | C10 | C9 | C8 | 153.8° | 139.5° |
| N4 | C10 | H7 | H8 | 122.6° | 121.0° |
| N4 | C10 | C9 | H9 | 85.6° | 98.7° |
| C10 | N4 | C11 | H12 | 103.4° | 142.5° |
| C10 | N4 | C11 | H13 | 134.5° | 95.3° |
| F | C15 | C16 | N6 | 169.8° | 180.0° |
| F | C15 | C16 | S1 | 11.4° | 0.0° |
| C15 | C16 | N6 | S1 | 178.7° | 180.0° |
| C15 | C16 | S1 | C17 | 168.4° | 180.0° |
| C10 | C9 | C8 | H9 | 120.5° | 121.9° |
| C10 | C9 | C8 | O | 87.0° | 80.8° |
| C10 | C9 | C8 | N3 | 89.9° | 99.2° |
| C9 | C10 | H7 | H8 | 122.6° | 121.2° |
| C9 | C8 | O | N3 | 176.7° | 180.0° |
| C9 | C8 | N3 | C6 | 4.9° | 2.2° |
| C9 | C8 | N3 | C7 | 177.1° | 177.8° |
| C8 | C9 | C10 | H7 | 87.1° | 101.1° |
| C8 | C9 | C10 | H8 | 34.7° | 20.0° |
| N6 | C16 | S1 | C17 | 10.4° | 0.0° |
| C16 | S1 | C17 | H4 | 180.0° | 60.0° |
| C16 | S1 | C17 | H5 | 60.0° | 60.0° |
| C16 | S1 | C17 | H6 | 60.0° | 180.0° |
| N1 | C6 | N3 | C8 | 15.7° | 13.7° |
| N1 | C6 | N3 | N2 | 175.4° | 179.9° |
| N1 | C6 | N3 | C7 | 166.5° | 166.2° |
| N1 | C6 | N2 | H10 | 175.3° | 180.0° |
| O | C8 | N3 | C6 | 171.9° | 177.8° |
| O | C8 | N3 | C7 | 6.0° | 2.3° |
| O | C8 | C9 | H9 | 33.5° | 41.1° |
| C8 | N3 | C6 | C7 | 177.9° | 180.0° |
| C8 | N3 | C6 | N2 | 168.9° | 166.2° |
| N3 | C8 | C9 | H9 | 149.6° | 138.9° |
| C8 | N3 | C7 | H16 | 180.0° | 90.0° |
| C8 | N3 | C7 | H17 | 60.0° | 150.0° |
| C8 | N3 | C7 | H18 | 60.0° | 30.0° |
| S1 | C17 | H4 | H5 | 120.0° | 120.1° |
| S1 | C17 | H4 | H6 | 120.0° | 120.0° |
| S1 | C17 | H5 | H6 | 120.0° | 120.0° |
| N3 | C6 | N2 | H10 | 0.0° | 0.0° |
| C6 | N3 | C7 | H16 | 2.0° | 90.0° |
| C6 | N3 | C7 | H17 | 122.0° | 30.0° |
| C6 | N3 | C7 | H18 | 118.0° | 150.1° |
| N3 | C6 | N1 | H11 | 175.0° | 138.6° |
| N2 | C6 | N3 | C7 | 9.0° | 13.8° |
| N2 | C6 | N1 | H11 | 9.8° | 41.4° |
| N3 | C7 | H16 | H17 | 120.0° | 120.1° |
| N3 | C7 | H16 | H18 | 120.0° | 120.0° |
| N3 | C7 | H17 | H18 | 120.0° | 120.1° |
| H1 | C14 | H2 | H3 | 120.0° | 120.0° |
| H4 | C17 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C9 | H9 | 33.5° | 20.7° |
| H8 | C10 | C9 | H9 | 155.3° | 141.8° |
| H14 | C1 | C2 | H15 | 0.4° | 0.0° |
| H16 | C7 | H17 | H18 | 120.0° | 119.9° |
