45S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.51Å | |
| C1 | C5 | sing | 1.55Å | 1.51Å | |
| C2 | N3 | sing | 1.47Å | 1.45Å | |
| N3 | C10 | sing | 1.35Å | 1.38Å | |
| N3 | C4 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.54Å | 1.51Å | |
| C4 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | O8 | doub | 1.21Å | 1.23Å | |
| C6 | N7 | sing | 1.35Å | 1.38Å | |
| C9 | C13 | sing | 1.51Å | 1.50Å | |
| C9 | N7 | sing | 1.46Å | 1.44Å | |
| C10 | C12 | sing | 1.47Å | 1.44Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| C12 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N25 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C20 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.75Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | N21 | sing | 1.47Å | 1.49Å | |
| C22 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C23 | C24 | doub | 1.35Å | 1.38Å | Aromatic |
| C24 | C26 | sing | 1.51Å | 1.47Å | |
| C24 | N25 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| N21 | H16 | sing | 1.01Å | 1.00Å | |
| N21 | H17 | sing | 1.01Å | 1.00Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| N25 | H21 | sing | 0.97Å | 1.00Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 103.3° | 101.5° |
| C1 | C2 | N3 | 105.5° | 104.7° |
| C2 | C1 | H1 | 111.0° | 111.0° |
| C2 | C1 | H2 | 111.0° | 111.0° |
| C1 | C2 | H3 | 110.5° | 110.3° |
| C1 | C2 | H4 | 110.5° | 110.4° |
| C1 | C5 | C4 | 104.2° | 102.9° |
| C5 | C1 | H1 | 111.0° | 111.3° |
| C5 | C1 | H2 | 111.0° | 110.8° |
| C1 | C5 | H6 | 110.8° | 110.7° |
| C1 | C5 | H7 | 110.8° | 110.9° |
| C2 | N3 | C10 | 125.8° | 125.6° |
| C2 | N3 | C4 | 111.4° | 108.7° |
| N3 | C2 | H3 | 110.5° | 110.6° |
| N3 | C2 | H4 | 110.5° | 110.2° |
| C10 | N3 | C4 | 122.8° | 125.7° |
| N3 | C10 | C12 | 120.2° | 120.0° |
| N3 | C10 | O11 | 123.3° | 120.0° |
| N3 | C4 | C5 | 103.3° | 107.3° |
| N3 | C4 | C6 | 109.8° | 109.8° |
| N3 | C4 | H5 | 111.5° | 109.8° |
| C5 | C4 | C6 | 110.8° | 109.9° |
| C5 | C4 | H5 | 110.6° | 109.9° |
| C4 | C5 | H6 | 110.8° | 110.7° |
| C4 | C5 | H7 | 110.8° | 110.7° |
| C4 | C6 | O8 | 124.3° | 120.1° |
| C4 | C6 | N7 | 111.4° | 120.0° |
| C6 | C4 | H5 | 110.7° | 110.0° |
| O8 | C6 | N7 | 124.2° | 119.9° |
| C6 | N7 | C9 | 119.5° | 120.0° |
| C6 | N7 | H13 | 120.3° | 119.9° |
| C13 | C9 | N7 | 115.6° | 109.5° |
| C9 | C13 | C14 | 122.5° | 120.0° |
| C9 | C13 | C18 | 118.8° | 120.0° |
| C13 | C9 | H8 | 107.9° | 109.5° |
| C13 | C9 | H9 | 107.9° | 109.5° |
| N7 | C9 | H8 | 107.9° | 109.4° |
| N7 | C9 | H9 | 107.9° | 109.5° |
| C9 | N7 | H13 | 120.2° | 120.0° |
| C12 | C10 | O11 | 116.5° | 120.0° |
| C10 | C12 | C22 | 133.1° | 126.2° |
| C10 | C12 | N25 | 120.2° | 126.2° |
| C22 | C12 | N25 | 106.7° | 107.5° |
| C12 | C22 | C23 | 107.9° | 107.1° |
| C12 | C22 | H19 | 126.0° | 126.4° |
| C12 | N25 | C24 | 110.8° | 108.6° |
| C12 | N25 | H21 | 124.6° | 125.6° |
| C14 | C13 | C18 | 118.7° | 120.0° |
| C13 | C14 | C15 | 121.5° | 120.0° |
| C13 | C14 | C20 | 121.8° | 120.0° |
| C13 | C18 | C17 | 119.9° | 120.0° |
| C13 | C18 | H12 | 120.1° | 120.1° |
| C15 | C14 | C20 | 116.8° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C14 | C15 | H10 | 120.2° | 120.0° |
| C14 | C20 | N21 | 110.7° | 109.5° |
| C14 | C20 | H14 | 109.2° | 109.5° |
| C14 | C20 | H15 | 109.2° | 109.5° |
| C15 | C16 | C17 | 119.0° | 120.0° |
| C16 | C15 | H10 | 120.2° | 120.0° |
| C15 | C16 | H11 | 120.5° | 120.0° |
| C16 | C17 | CL | 118.1° | 120.0° |
| C16 | C17 | C18 | 121.3° | 119.9° |
| C17 | C16 | H11 | 120.5° | 120.0° |
| CL | C17 | C18 | 120.6° | 120.0° |
| C17 | C18 | H12 | 120.0° | 119.9° |
| N21 | C20 | H14 | 109.2° | 109.5° |
| N21 | C20 | H15 | 109.1° | 109.5° |
| C20 | N21 | H16 | 109.5° | 111.0° |
| C20 | N21 | H17 | 109.5° | 111.0° |
| C22 | C23 | C24 | 107.0° | 107.9° |
| C23 | C22 | H19 | 126.1° | 126.5° |
| C22 | C23 | H20 | 126.5° | 126.1° |
| C23 | C24 | C26 | 131.8° | 125.6° |
| C23 | C24 | N25 | 107.4° | 108.9° |
| C24 | C23 | H20 | 126.5° | 126.0° |
| C26 | C24 | N25 | 120.7° | 125.5° |
| C24 | C26 | H22 | 109.5° | 109.5° |
| C24 | C26 | H23 | 109.5° | 109.5° |
| C24 | C26 | H24 | 109.5° | 109.5° |
| C24 | N25 | H21 | 124.6° | 125.7° |
| H1 | C1 | H2 | 109.5° | 110.9° |
| H3 | C2 | H4 | 109.5° | 110.5° |
| H6 | C5 | H7 | 109.5° | 110.6° |
| H8 | C9 | H9 | 109.4° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.4° |
| H16 | N21 | H17 | 109.5° | 111.0° |
| H22 | C26 | H23 | 109.5° | 109.5° |
| H22 | C26 | H24 | 109.4° | 109.4° |
| H23 | C26 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 119.0° | 118.1° |
| C2 | C1 | C5 | H2 | 119.0° | 118.0° |
| C1 | C2 | N3 | H3 | 119.4° | 118.9° |
| C1 | C2 | N3 | H4 | 119.4° | 118.7° |
| C1 | C2 | N3 | C10 | 177.2° | 155.8° |
| C1 | C2 | N3 | C4 | 4.2° | 24.4° |
| C2 | C1 | C5 | C4 | 34.7° | 35.7° |
| C2 | C1 | H1 | H2 | 122.8° | 123.9° |
| C1 | C2 | H3 | H4 | 121.8° | 122.4° |
| C2 | C1 | C5 | H6 | 153.8° | 154.0° |
| C2 | C1 | C5 | H7 | 84.5° | 82.8° |
| C5 | C1 | C2 | N3 | 24.0° | 37.2° |
| C1 | C5 | C4 | N3 | 32.0° | 22.2° |
| C1 | C5 | C4 | H6 | 119.2° | 118.4° |
| C1 | C5 | C4 | H7 | 119.2° | 118.5° |
| C1 | C5 | C4 | C6 | 149.5° | 97.2° |
| C5 | C1 | H1 | H2 | 122.9° | 123.8° |
| C5 | C1 | C2 | H3 | 95.3° | 81.8° |
| C5 | C1 | C2 | H4 | 143.4° | 155.8° |
| C1 | C5 | C4 | H5 | 87.4° | 141.6° |
| C1 | C5 | H6 | H7 | 122.5° | 123.3° |
| C2 | N3 | C10 | C4 | 178.4° | 179.7° |
| C2 | N3 | C4 | C5 | 17.5° | 1.2° |
| C2 | N3 | C4 | C6 | 135.7° | 120.7° |
| C2 | N3 | C10 | C12 | 15.1° | 5.4° |
| C2 | N3 | C10 | O11 | 165.1° | 174.8° |
| N3 | C2 | C1 | H1 | 95.0° | 81.1° |
| N3 | C2 | C1 | H2 | 143.1° | 155.1° |
| N3 | C2 | H3 | H4 | 121.9° | 122.3° |
| C2 | N3 | C4 | H5 | 101.3° | 118.2° |
| C10 | N3 | C4 | C5 | 161.2° | 179.0° |
| C10 | N3 | C4 | C6 | 42.9° | 59.6° |
| N3 | C10 | C12 | O11 | 179.8° | 179.8° |
| N3 | C10 | C12 | C22 | 14.2° | 173.5° |
| N3 | C10 | C12 | N25 | 168.1° | 6.3° |
| C10 | N3 | C2 | H3 | 63.4° | 85.3° |
| C10 | N3 | C2 | H4 | 57.8° | 37.1° |
| C10 | N3 | C4 | H5 | 80.1° | 61.6° |
| N3 | C4 | C5 | C6 | 117.5° | 119.4° |
| N3 | C4 | C5 | H5 | 119.4° | 119.4° |
| N3 | C4 | C6 | H5 | 123.5° | 121.0° |
| N3 | C4 | C6 | O8 | 51.8° | 0.0° |
| N3 | C4 | C6 | N7 | 126.2° | 180.0° |
| C4 | N3 | C10 | C12 | 166.5° | 174.4° |
| C4 | N3 | C10 | O11 | 13.3° | 5.4° |
| C4 | N3 | C2 | H3 | 115.2° | 94.5° |
| C4 | N3 | C2 | H4 | 123.6° | 143.1° |
| N3 | C4 | C5 | H6 | 151.2° | 140.6° |
| N3 | C4 | C5 | H7 | 87.1° | 96.3° |
| C5 | C4 | C6 | H5 | 123.0° | 121.2° |
| C5 | C4 | C6 | O8 | 61.7° | 117.8° |
| C5 | C4 | C6 | N7 | 120.3° | 62.2° |
| C4 | C5 | C1 | H1 | 84.3° | 82.5° |
| C4 | C5 | C1 | H2 | 153.7° | 153.6° |
| C4 | C5 | H6 | H7 | 122.4° | 123.2° |
| C4 | C6 | O8 | N7 | 177.8° | 180.0° |
| C4 | C6 | N7 | C9 | 173.9° | 180.0° |
| C6 | C4 | C5 | H6 | 91.3° | 21.2° |
| C6 | C4 | C5 | H7 | 30.4° | 144.3° |
| C4 | C6 | N7 | H13 | 6.1° | 0.0° |
| O8 | C6 | N7 | C9 | 8.0° | 0.0° |
| O8 | C6 | C4 | H5 | 175.3° | 121.0° |
| O8 | C6 | N7 | H13 | 171.9° | 180.0° |
| C6 | N7 | C9 | C13 | 110.8° | 180.0° |
| C6 | N7 | C9 | H13 | 180.0° | 180.0° |
| N7 | C6 | C4 | H5 | 2.7° | 58.9° |
| C6 | N7 | C9 | H8 | 10.0° | 60.0° |
| C6 | N7 | C9 | H9 | 128.2° | 60.0° |
| C13 | C9 | N7 | H8 | 120.9° | 120.0° |
| C13 | C9 | N7 | H9 | 120.9° | 120.0° |
| C9 | C13 | C14 | C18 | 178.2° | 179.7° |
| C9 | C13 | C14 | C15 | 177.8° | 180.0° |
| C9 | C13 | C14 | C20 | 2.1° | 0.0° |
| C9 | C13 | C18 | C17 | 178.2° | 179.7° |
| C13 | C9 | H8 | H9 | 117.2° | 120.0° |
| C9 | C13 | C18 | H12 | 1.8° | 0.0° |
| C13 | C9 | N7 | H13 | 69.1° | 0.0° |
| N7 | C9 | C13 | C14 | 103.2° | 80.0° |
| N7 | C9 | C13 | C18 | 78.6° | 100.3° |
| N7 | C9 | H8 | H9 | 117.2° | 120.0° |
| C10 | C12 | C22 | N25 | 177.9° | 179.8° |
| C10 | C12 | C22 | C23 | 178.6° | 180.0° |
| C10 | C12 | N25 | C24 | 178.3° | 179.8° |
| C10 | C12 | C22 | H19 | 1.4° | 0.0° |
| C10 | C12 | N25 | H21 | 1.7° | 0.0° |
| O11 | C10 | C12 | C22 | 165.6° | 6.7° |
| O11 | C10 | C12 | N25 | 12.1° | 173.6° |
| C12 | C22 | C23 | H19 | 180.0° | 179.9° |
| C12 | C22 | C23 | C24 | 1.1° | 0.0° |
| C22 | C12 | N25 | C24 | 0.0° | 0.4° |
| C12 | C22 | C23 | H20 | 178.9° | 179.9° |
| C22 | C12 | N25 | H21 | 180.0° | 179.8° |
| N25 | C12 | C22 | C23 | 0.7° | 0.3° |
| C12 | N25 | C24 | C23 | 0.6° | 0.4° |
| C12 | N25 | C24 | C26 | 179.7° | 179.9° |
| C12 | N25 | C24 | H21 | 180.0° | 179.8° |
| N25 | C12 | C22 | H19 | 179.3° | 179.8° |
| C13 | C14 | C15 | C20 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.6° |
| C13 | C14 | C20 | N21 | 97.9° | 80.0° |
| C14 | C13 | C9 | H8 | 17.7° | 40.0° |
| C14 | C13 | C9 | H9 | 135.9° | 160.0° |
| C13 | C14 | C15 | H10 | 179.2° | 180.0° |
| C14 | C13 | C18 | H12 | 179.9° | 179.8° |
| C13 | C14 | C20 | H14 | 141.9° | 160.0° |
| C13 | C14 | C20 | H15 | 22.3° | 40.0° |
| C18 | C13 | C14 | C15 | 0.4° | 0.3° |
| C18 | C13 | C14 | C20 | 179.7° | 179.7° |
| C13 | C18 | C17 | C16 | 1.4° | 0.6° |
| C13 | C18 | C17 | CL | 178.6° | 179.7° |
| C13 | C18 | C17 | H12 | 180.0° | 179.7° |
| C18 | C13 | C9 | H8 | 160.5° | 139.7° |
| C18 | C13 | C9 | H9 | 42.3° | 19.7° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.3° | 0.0° |
| C15 | C14 | C20 | N21 | 82.2° | 100.0° |
| C14 | C15 | C16 | H11 | 177.7° | 180.0° |
| C15 | C14 | C20 | H14 | 38.0° | 20.0° |
| C15 | C14 | C20 | H15 | 157.7° | 140.0° |
| C20 | C14 | C15 | C16 | 179.2° | 180.0° |
| C14 | C20 | N21 | H14 | 120.2° | 120.0° |
| C14 | C20 | N21 | H15 | 120.2° | 120.0° |
| C20 | C14 | C15 | H10 | 0.9° | 0.0° |
| C14 | C20 | H14 | H15 | 119.5° | 120.0° |
| C14 | C20 | N21 | H16 | 180.0° | 180.0° |
| C14 | C20 | N21 | H17 | 60.0° | 56.0° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL | 177.4° | 180.0° |
| C15 | C16 | C17 | C18 | 2.6° | 0.3° |
| C16 | C17 | CL | C18 | 180.0° | 179.8° |
| C17 | C16 | C15 | H10 | 177.7° | 180.0° |
| C16 | C17 | C18 | H12 | 178.5° | 179.8° |
| CL | C17 | C16 | H11 | 2.7° | 0.0° |
| CL | C17 | C18 | H12 | 1.5° | 0.0° |
| C18 | C17 | C16 | H11 | 177.4° | 179.8° |
| N21 | C20 | H14 | H15 | 119.4° | 120.0° |
| C20 | N21 | H16 | H17 | 120.0° | 124.0° |
| C22 | C23 | C24 | H20 | 180.0° | 179.9° |
| C22 | C23 | C24 | C26 | 179.9° | 180.0° |
| C22 | C23 | C24 | N25 | 1.1° | 0.2° |
| C23 | C24 | C26 | N25 | 178.7° | 179.7° |
| C24 | C23 | C22 | H19 | 178.9° | 180.0° |
| C23 | C24 | N25 | H21 | 179.3° | 179.8° |
| C23 | C24 | C26 | H22 | 90.8° | 90.0° |
| C23 | C24 | C26 | H23 | 149.2° | 149.9° |
| C23 | C24 | C26 | H24 | 29.2° | 30.0° |
| C26 | C24 | C23 | H20 | 0.1° | 0.1° |
| C26 | C24 | N25 | H21 | 0.3° | 0.0° |
| C24 | C26 | H22 | H23 | 120.0° | 120.1° |
| C24 | C26 | H22 | H24 | 120.0° | 120.0° |
| C24 | C26 | H23 | H24 | 120.0° | 120.0° |
| N25 | C24 | C23 | H20 | 179.0° | 179.7° |
| N25 | C24 | C26 | H22 | 90.5° | 89.7° |
| N25 | C24 | C26 | H23 | 29.5° | 30.4° |
| N25 | C24 | C26 | H24 | 149.5° | 150.3° |
| H1 | C1 | C2 | H3 | 145.7° | 159.8° |
| H1 | C1 | C2 | H4 | 24.4° | 37.5° |
| H1 | C1 | C5 | H6 | 34.8° | 35.9° |
| H1 | C1 | C5 | H7 | 156.5° | 159.0° |
| H2 | C1 | C2 | H3 | 23.7° | 36.0° |
| H2 | C1 | C2 | H4 | 97.5° | 86.4° |
| H2 | C1 | C5 | H6 | 87.1° | 88.0° |
| H2 | C1 | C5 | H7 | 34.5° | 35.2° |
| H5 | C4 | C5 | H6 | 31.8° | 100.1° |
| H5 | C4 | C5 | H7 | 153.4° | 23.0° |
| H8 | C9 | N7 | H13 | 170.0° | 120.0° |
| H9 | C9 | N7 | H13 | 51.8° | 120.0° |
| H10 | C15 | C16 | H11 | 2.3° | 0.0° |
| H14 | C20 | N21 | H16 | 59.8° | 60.0° |
| H14 | C20 | N21 | H17 | 179.8° | 176.0° |
| H15 | C20 | N21 | H16 | 59.8° | 60.0° |
| H15 | C20 | N21 | H17 | 60.2° | 64.0° |
| H19 | C22 | C23 | H20 | 1.1° | 0.1° |
| H22 | C26 | H23 | H24 | 120.0° | 119.9° |
