YNO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S21 | C20 | sing | 1.76Å | 1.70Å | Aromatic |
| S21 | C14 | sing | 1.76Å | 1.74Å | Aromatic |
| N12 | N11 | doub | 1.29Å | 1.32Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.36Å | Aromatic |
| C20 | C19 | doub | 1.34Å | 1.36Å | Aromatic |
| N11 | N10 | sing | 1.29Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.46Å | |
| C14 | N18 | doub | 1.30Å | 1.30Å | Aromatic |
| C13 | C15 | doub | 1.37Å | 1.37Å | Aromatic |
| O17 | C30 | sing | 1.43Å | 1.42Å | |
| O17 | C6 | sing | 1.43Å | 1.42Å | |
| C19 | N18 | sing | 1.31Å | 1.36Å | Aromatic |
| C19 | CL29 | sing | 1.74Å | 1.72Å | |
| N10 | C15 | sing | 1.35Å | 1.34Å | Aromatic |
| N10 | C5 | sing | 1.47Å | 1.47Å | |
| S9 | C22 | sing | 1.76Å | 1.78Å | |
| S9 | C7 | sing | 1.81Å | 1.84Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| N32 | C31 | trip | 1.14Å | 1.15Å | |
| C22 | C23 | doub | 1.40Å | 1.43Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | C23 | sing | 1.43Å | 1.45Å | |
| C7 | O8 | sing | 1.43Å | 1.44Å | |
| C23 | N24 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | O16 | sing | 1.43Å | 1.41Å | |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | O8 | sing | 1.43Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| N24 | C25 | doub | 1.31Å | 1.34Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
| C26 | BR28 | sing | 1.89Å | 1.90Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| O16 | H10 | sing | 0.97Å | 0.95Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | S21 | C14 | 89.5° | 89.8° |
| S21 | C20 | C19 | 108.9° | 108.3° |
| S21 | C20 | H11 | 125.6° | 125.9° |
| S21 | C14 | C13 | 120.2° | 125.5° |
| S21 | C14 | N18 | 114.7° | 109.1° |
| N11 | N12 | C13 | 109.0° | 108.7° |
| N12 | N11 | N10 | 107.1° | 110.6° |
| N12 | C13 | C14 | 120.0° | 126.9° |
| N12 | C13 | C15 | 107.9° | 106.1° |
| C20 | C19 | N18 | 117.4° | 115.9° |
| C20 | C19 | CL29 | 125.7° | 122.1° |
| C19 | C20 | H11 | 125.5° | 125.8° |
| N11 | N10 | C15 | 110.8° | 108.5° |
| N11 | N10 | C5 | 120.1° | 125.7° |
| C13 | C14 | N18 | 125.1° | 125.5° |
| C14 | C13 | C15 | 132.0° | 126.9° |
| C14 | N18 | C19 | 109.5° | 117.0° |
| C13 | C15 | N10 | 105.2° | 106.1° |
| C13 | C15 | H1 | 127.4° | 127.0° |
| C30 | O17 | C6 | 114.5° | 114.0° |
| O17 | C30 | H14 | 109.5° | 109.4° |
| O17 | C30 | H15 | 109.5° | 109.5° |
| O17 | C30 | H16 | 109.5° | 109.5° |
| O17 | C6 | C5 | 105.4° | 109.6° |
| O17 | C6 | C7 | 110.5° | 109.5° |
| O17 | C6 | H3 | 110.9° | 109.5° |
| N18 | C19 | CL29 | 116.9° | 122.0° |
| C15 | N10 | C5 | 128.7° | 125.8° |
| N10 | C15 | H1 | 127.4° | 127.0° |
| N10 | C5 | C6 | 111.6° | 109.5° |
| N10 | C5 | C4 | 111.7° | 109.5° |
| N10 | C5 | H4 | 108.4° | 109.6° |
| C22 | S9 | C7 | 98.3° | 103.0° |
| S9 | C22 | C23 | 123.3° | 120.6° |
| S9 | C22 | C27 | 122.1° | 120.6° |
| S9 | C7 | C6 | 109.4° | 109.5° |
| S9 | C7 | O8 | 112.9° | 109.5° |
| S9 | C7 | H2 | 105.5° | 109.5° |
| C6 | C5 | C4 | 109.3° | 109.0° |
| C5 | C6 | C7 | 111.1° | 109.2° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C6 | C5 | H4 | 107.9° | 109.6° |
| C5 | C4 | C3 | 108.1° | 109.2° |
| C5 | C4 | O16 | 110.8° | 109.5° |
| C4 | C5 | H4 | 107.8° | 109.6° |
| C5 | C4 | H6 | 108.9° | 109.5° |
| C6 | C7 | O8 | 110.1° | 109.4° |
| C6 | C7 | H2 | 108.7° | 109.5° |
| C7 | C6 | H3 | 109.4° | 109.5° |
| N32 | C31 | C23 | 177.4° | 180.0° |
| C23 | C22 | C27 | 114.6° | 118.9° |
| C22 | C23 | C31 | 118.4° | 119.8° |
| C22 | C23 | N24 | 125.7° | 120.4° |
| C22 | C27 | C26 | 119.3° | 118.5° |
| C22 | C27 | H13 | 120.3° | 120.8° |
| C31 | C23 | N24 | 115.8° | 119.8° |
| C7 | O8 | C3 | 114.3° | 114.1° |
| O8 | C7 | H2 | 110.0° | 109.5° |
| C23 | N24 | C25 | 116.5° | 121.7° |
| C3 | C4 | O16 | 109.6° | 109.5° |
| C4 | C3 | O8 | 110.9° | 109.4° |
| C4 | C3 | C2 | 113.3° | 109.5° |
| C4 | C3 | H5 | 108.1° | 109.5° |
| C3 | C4 | H6 | 108.9° | 109.6° |
| O16 | C4 | H6 | 110.5° | 109.5° |
| C4 | O16 | H10 | 109.5° | 114.0° |
| C27 | C26 | C25 | 121.6° | 119.5° |
| C27 | C26 | BR28 | 119.0° | 120.3° |
| C26 | C27 | H13 | 120.3° | 120.7° |
| O8 | C3 | C2 | 107.0° | 109.5° |
| O8 | C3 | H5 | 109.1° | 109.4° |
| C3 | C2 | O1 | 109.1° | 109.5° |
| C2 | C3 | H5 | 108.4° | 109.4° |
| C3 | C2 | H7 | 109.6° | 109.5° |
| C3 | C2 | H8 | 109.6° | 109.4° |
| N24 | C25 | C26 | 122.1° | 121.1° |
| N24 | C25 | H12 | 118.9° | 119.4° |
| C25 | C26 | BR28 | 119.4° | 120.2° |
| C26 | C25 | H12 | 119.0° | 119.5° |
| O1 | C2 | H7 | 109.6° | 109.5° |
| O1 | C2 | H8 | 109.5° | 109.5° |
| C2 | O1 | H9 | 109.5° | 114.0° |
| H7 | C2 | H8 | 109.5° | 109.4° |
| H14 | C30 | H15 | 109.5° | 109.5° |
| H14 | C30 | H16 | 109.5° | 109.4° |
| H15 | C30 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S21 | C20 | C19 | H11 | 180.0° | 179.8° |
| C20 | S21 | C14 | C13 | 178.0° | 179.9° |
| C20 | S21 | C14 | N18 | 0.8° | 0.3° |
| S21 | C20 | C19 | N18 | 0.0° | 0.3° |
| S21 | C20 | C19 | CL29 | 178.8° | 179.8° |
| S21 | C14 | C13 | N12 | 2.7° | 179.7° |
| C14 | S21 | C20 | C19 | 0.4° | 0.3° |
| S21 | C14 | C13 | N18 | 178.7° | 179.8° |
| S21 | C14 | C13 | C15 | 179.5° | 0.3° |
| S21 | C14 | N18 | C19 | 0.9° | 0.2° |
| C14 | S21 | C20 | H11 | 179.6° | 179.9° |
| N11 | N12 | C13 | C14 | 176.5° | 179.8° |
| N11 | N12 | C13 | C15 | 1.0° | 0.2° |
| N12 | N11 | N10 | C15 | 1.2° | 0.2° |
| N12 | N11 | N10 | C5 | 172.4° | 179.9° |
| C13 | N12 | N11 | N10 | 1.3° | 0.0° |
| N12 | C13 | C14 | C15 | 176.8° | 180.0° |
| N12 | C13 | C14 | N18 | 178.6° | 0.0° |
| N12 | C13 | C15 | N10 | 0.3° | 0.3° |
| N12 | C13 | C15 | H1 | 179.7° | 180.0° |
| C20 | C19 | N18 | C14 | 0.6° | 0.1° |
| C20 | C19 | N18 | CL29 | 178.9° | 179.9° |
| N11 | N10 | C15 | C13 | 0.6° | 0.3° |
| N11 | N10 | C15 | C5 | 172.9° | 180.0° |
| N11 | N10 | C5 | C6 | 129.5° | 147.0° |
| N11 | N10 | C5 | C4 | 107.8° | 27.5° |
| N11 | N10 | C15 | H1 | 179.4° | 180.0° |
| N11 | N10 | C5 | H4 | 10.9° | 92.7° |
| C13 | C14 | N18 | C19 | 177.8° | 180.0° |
| C14 | C13 | C15 | N10 | 176.8° | 179.7° |
| C14 | C13 | C15 | H1 | 3.2° | 0.0° |
| N18 | C14 | C13 | C15 | 1.9° | 180.0° |
| C14 | N18 | C19 | CL29 | 178.3° | 180.0° |
| C13 | C15 | N10 | H1 | 180.0° | 179.7° |
| C13 | C15 | N10 | C5 | 172.3° | 179.8° |
| C30 | O17 | C6 | C5 | 171.4° | 150.3° |
| C30 | O17 | C6 | C7 | 68.6° | 90.0° |
| C30 | O17 | C6 | H3 | 52.9° | 30.2° |
| O17 | C30 | H14 | H15 | 120.0° | 120.1° |
| O17 | C30 | H14 | H16 | 120.0° | 119.9° |
| O17 | C30 | H15 | H16 | 120.0° | 120.0° |
| O17 | C6 | C5 | N10 | 59.5° | 177.2° |
| O17 | C6 | C7 | S9 | 46.0° | 57.6° |
| O17 | C6 | C5 | C7 | 119.7° | 119.9° |
| O17 | C6 | C5 | H3 | 119.4° | 120.1° |
| O17 | C6 | C5 | C4 | 176.4° | 63.0° |
| O17 | C6 | C7 | H3 | 122.4° | 120.1° |
| O17 | C6 | C7 | O8 | 170.7° | 62.4° |
| O17 | C6 | C7 | H2 | 68.7° | 177.6° |
| O17 | C6 | C5 | H4 | 59.5° | 56.9° |
| C6 | O17 | C30 | H14 | 180.0° | 180.0° |
| C6 | O17 | C30 | H15 | 60.0° | 60.0° |
| C6 | O17 | C30 | H16 | 60.0° | 60.1° |
| N18 | C19 | C20 | H11 | 180.0° | 179.9° |
| CL29 | C19 | C20 | H11 | 1.2° | 0.0° |
| C15 | N10 | C5 | C6 | 58.2° | 33.1° |
| C15 | N10 | C5 | C4 | 64.5° | 152.6° |
| C15 | N10 | C5 | H4 | 176.8° | 87.2° |
| N10 | C5 | C6 | C4 | 124.1° | 119.8° |
| N10 | C5 | C6 | H4 | 119.0° | 120.3° |
| N10 | C5 | C4 | H4 | 119.1° | 120.3° |
| N10 | C5 | C6 | C7 | 179.2° | 62.9° |
| N10 | C5 | C4 | C3 | 178.0° | 62.9° |
| N10 | C5 | C4 | O16 | 61.9° | 57.1° |
| C5 | N10 | C15 | H1 | 7.7° | 0.1° |
| N10 | C5 | C6 | H3 | 59.9° | 57.0° |
| N10 | C5 | C4 | H6 | 59.8° | 177.2° |
| C22 | S9 | C7 | C6 | 177.9° | 170.1° |
| S9 | C22 | C23 | C27 | 179.4° | 179.8° |
| S9 | C22 | C23 | C31 | 7.8° | 0.1° |
| C22 | S9 | C7 | O8 | 54.9° | 70.0° |
| S9 | C22 | C23 | N24 | 176.4° | 180.0° |
| S9 | C22 | C27 | C26 | 179.3° | 179.7° |
| C22 | S9 | C7 | H2 | 65.3° | 50.1° |
| S9 | C22 | C27 | H13 | 0.7° | 0.1° |
| S9 | C7 | C6 | C5 | 70.5° | 177.6° |
| S9 | C7 | C6 | O8 | 124.7° | 120.0° |
| S9 | C7 | C6 | H2 | 114.7° | 120.0° |
| C7 | S9 | C22 | C23 | 78.5° | 180.0° |
| C7 | S9 | C22 | C27 | 102.1° | 0.2° |
| S9 | C7 | O8 | H2 | 117.6° | 120.0° |
| S9 | C7 | O8 | C3 | 67.0° | 178.8° |
| S9 | C7 | C6 | H3 | 168.4° | 62.5° |
| C6 | C5 | C4 | H4 | 117.0° | 119.9° |
| C5 | C6 | C7 | H3 | 121.0° | 119.9° |
| C5 | C6 | C7 | O8 | 54.1° | 57.6° |
| C6 | C5 | C4 | C3 | 58.0° | 56.9° |
| C6 | C5 | C4 | O16 | 62.1° | 176.9° |
| C5 | C6 | C7 | H2 | 174.7° | 62.4° |
| C6 | C5 | C4 | H6 | 176.2° | 63.0° |
| C4 | C5 | C6 | C7 | 56.8° | 56.9° |
| C5 | C4 | C3 | O16 | 120.9° | 119.9° |
| C5 | C4 | C3 | H6 | 118.2° | 119.9° |
| C5 | C4 | O16 | H6 | 120.8° | 120.1° |
| C5 | C4 | C3 | O8 | 58.5° | 57.6° |
| C5 | C4 | C3 | C2 | 178.9° | 62.4° |
| C4 | C5 | C6 | H3 | 64.1° | 176.8° |
| C5 | C4 | C3 | H5 | 61.0° | 177.6° |
| C5 | C4 | O16 | H10 | 180.0° | 180.0° |
| C6 | C7 | O8 | H2 | 119.8° | 120.0° |
| C6 | C7 | O8 | C3 | 55.6° | 61.1° |
| C7 | C6 | C5 | H4 | 60.2° | 176.8° |
| N32 | C31 | C23 | C22 | 132.0° | 164.4° |
| N32 | C31 | C23 | N24 | 44.2° | 15.6° |
| C22 | C23 | C31 | N24 | 176.2° | 180.0° |
| C23 | C22 | C27 | C26 | 1.3° | 0.5° |
| C22 | C23 | N24 | C25 | 5.2° | 0.0° |
| C23 | C22 | C27 | H13 | 178.7° | 179.8° |
| C27 | C22 | C23 | C31 | 172.8° | 179.8° |
| C27 | C22 | C23 | N24 | 3.0° | 0.2° |
| C22 | C27 | C26 | H13 | 180.0° | 179.8° |
| C22 | C27 | C26 | C25 | 3.1° | 0.5° |
| C22 | C27 | C26 | BR28 | 175.8° | 179.7° |
| C31 | C23 | N24 | C25 | 170.7° | 180.0° |
| C7 | O8 | C3 | C4 | 59.0° | 61.2° |
| C7 | O8 | C3 | C2 | 177.0° | 58.9° |
| O8 | C7 | C6 | H3 | 66.9° | 177.5° |
| C7 | O8 | C3 | H5 | 59.9° | 178.8° |
| C23 | N24 | C25 | C26 | 3.2° | 0.0° |
| C23 | N24 | C25 | H12 | 176.8° | 180.0° |
| C3 | C4 | O16 | H6 | 120.0° | 120.2° |
| C4 | C3 | O8 | C2 | 124.0° | 120.0° |
| C4 | C3 | O8 | H5 | 119.0° | 120.0° |
| C4 | C3 | C2 | H5 | 120.0° | 120.1° |
| C4 | C3 | C2 | O1 | 173.8° | 173.1° |
| C3 | C4 | C5 | H4 | 58.9° | 176.9° |
| C4 | C3 | C2 | H7 | 53.9° | 53.1° |
| C4 | C3 | C2 | H8 | 66.3° | 66.8° |
| C3 | C4 | O16 | H10 | 60.8° | 60.3° |
| O16 | C4 | C3 | O8 | 62.3° | 177.5° |
| O16 | C4 | C3 | C2 | 58.0° | 57.5° |
| O16 | C4 | C5 | H4 | 179.0° | 63.2° |
| O16 | C4 | C3 | H5 | 178.2° | 62.5° |
| C27 | C26 | C25 | N24 | 0.8° | 0.3° |
| C27 | C26 | C25 | BR28 | 178.9° | 179.8° |
| C27 | C26 | C25 | H12 | 179.2° | 179.7° |
| O8 | C3 | C2 | H5 | 117.5° | 120.0° |
| O8 | C3 | C2 | O1 | 63.7° | 66.9° |
| C3 | O8 | C7 | H2 | 175.4° | 58.8° |
| O8 | C3 | C4 | H6 | 176.7° | 62.3° |
| O8 | C3 | C2 | H7 | 176.4° | 173.0° |
| O8 | C3 | C2 | H8 | 56.2° | 53.1° |
| C3 | C2 | O1 | H7 | 119.9° | 120.0° |
| C3 | C2 | O1 | H8 | 120.0° | 120.0° |
| C2 | C3 | C4 | H6 | 62.9° | 177.7° |
| C3 | C2 | H7 | H8 | 120.2° | 119.9° |
| C3 | C2 | O1 | H9 | 180.0° | 180.0° |
| N24 | C25 | C26 | H12 | 180.0° | 180.0° |
| N24 | C25 | C26 | BR28 | 178.1° | 179.9° |
| C25 | C26 | C27 | H13 | 176.9° | 179.7° |
| BR28 | C26 | C25 | H12 | 1.9° | 0.0° |
| BR28 | C26 | C27 | H13 | 4.2° | 0.1° |
| O1 | C2 | C3 | H5 | 53.8° | 53.0° |
| O1 | C2 | H7 | H8 | 120.2° | 120.0° |
| H2 | C7 | C6 | H3 | 53.7° | 57.5° |
| H3 | C6 | C5 | H4 | 178.9° | 63.2° |
| H4 | C5 | C4 | H6 | 59.3° | 56.9° |
| H5 | C3 | C4 | H6 | 57.2° | 57.7° |
| H5 | C3 | C2 | H7 | 66.1° | 67.0° |
| H5 | C3 | C2 | H8 | 173.8° | 173.1° |
| H6 | C4 | O16 | H10 | 59.2° | 59.9° |
| H7 | C2 | O1 | H9 | 60.1° | 60.0° |
| H8 | C2 | O1 | H9 | 60.0° | 60.0° |
| H14 | C30 | H15 | H16 | 120.0° | 120.0° |
