O41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | S02 | doub | 1.42Å | 1.43Å | |
| C01 | S02 | sing | 1.81Å | 1.81Å | |
| O17 | N18 | sing | 1.21Å | 1.39Å | Aromatic |
| O17 | C16 | sing | 1.34Å | 1.39Å | Aromatic |
| C10 | N05 | sing | 1.47Å | 1.47Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| N18 | C14 | doub | 1.31Å | 1.32Å | Aromatic |
| S02 | N05 | sing | 1.66Å | 1.74Å | |
| S02 | O03 | doub | 1.42Å | 1.43Å | |
| C19 | C21 | sing | 1.53Å | 1.49Å | |
| C19 | C16 | sing | 1.51Å | 1.50Å | |
| C19 | C20 | sing | 1.53Å | 1.49Å | |
| C21 | C20 | sing | 1.53Å | 1.49Å | |
| C16 | C15 | doub | 1.35Å | 1.34Å | Aromatic |
| N05 | C06 | sing | 1.47Å | 1.47Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.42Å | 1.48Å | Aromatic |
| C14 | C12 | sing | 1.48Å | 1.47Å | |
| N11 | C12 | sing | 1.35Å | 1.32Å | |
| N11 | C08 | sing | 1.47Å | 1.46Å | |
| C12 | O13 | doub | 1.22Å | 1.23Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| N11 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | S02 | C01 | 108.9° | 110.5° |
| O04 | S02 | N05 | 108.7° | 104.3° |
| O04 | S02 | O03 | 110.3° | 121.1° |
| C01 | S02 | N05 | 111.8° | 104.4° |
| C01 | S02 | O03 | 109.4° | 110.5° |
| S02 | C01 | H8 | 109.5° | 109.5° |
| S02 | C01 | H9 | 109.5° | 109.5° |
| S02 | C01 | H10 | 109.5° | 109.5° |
| N18 | O17 | C16 | 108.1° | 111.9° |
| O17 | N18 | C14 | 108.7° | 111.4° |
| O17 | C16 | C19 | 123.8° | 126.7° |
| O17 | C16 | C15 | 109.5° | 106.6° |
| N05 | C10 | C09 | 113.1° | 108.7° |
| C10 | N05 | S02 | 117.3° | 120.6° |
| C10 | N05 | C06 | 115.0° | 118.8° |
| N05 | C10 | H1 | 108.5° | 109.6° |
| N05 | C10 | H2 | 108.6° | 109.6° |
| C10 | C09 | C08 | 109.0° | 109.3° |
| C09 | C10 | H1 | 108.6° | 109.6° |
| C09 | C10 | H2 | 108.5° | 109.6° |
| C10 | C09 | H16 | 109.6° | 109.6° |
| C10 | C09 | H17 | 109.6° | 109.5° |
| N18 | C14 | C15 | 108.3° | 106.1° |
| N18 | C14 | C12 | 123.7° | 126.9° |
| N05 | S02 | O03 | 107.7° | 104.3° |
| S02 | N05 | C06 | 116.4° | 120.6° |
| C21 | C19 | C16 | 118.7° | 117.5° |
| C21 | C19 | C20 | 60.1° | 60.0° |
| C19 | C21 | C20 | 60.1° | 60.0° |
| C19 | C21 | H6 | 120.0° | 117.5° |
| C19 | C21 | H7 | 120.0° | 117.6° |
| C21 | C19 | H18 | 116.4° | 117.5° |
| C16 | C19 | C20 | 117.6° | 117.5° |
| C19 | C16 | C15 | 126.7° | 126.7° |
| C16 | C19 | H18 | 116.2° | 115.6° |
| C19 | C20 | C21 | 59.8° | 60.0° |
| C19 | C20 | H4 | 120.0° | 117.5° |
| C19 | C20 | H5 | 120.0° | 117.5° |
| C20 | C19 | H18 | 116.3° | 117.5° |
| C21 | C20 | H4 | 120.0° | 117.5° |
| C21 | C20 | H5 | 120.0° | 117.5° |
| C20 | C21 | H6 | 120.0° | 117.5° |
| C20 | C21 | H7 | 120.0° | 117.5° |
| C16 | C15 | C14 | 105.4° | 104.0° |
| C16 | C15 | H3 | 127.3° | 128.0° |
| N05 | C06 | C07 | 116.4° | 108.8° |
| N05 | C06 | H11 | 107.7° | 109.6° |
| N05 | C06 | H12 | 107.7° | 109.7° |
| C09 | C08 | N11 | 107.8° | 109.4° |
| C09 | C08 | C07 | 113.2° | 109.5° |
| C09 | C08 | H15 | 109.2° | 109.5° |
| C08 | C09 | H16 | 109.6° | 109.5° |
| C08 | C09 | H17 | 109.6° | 109.5° |
| C15 | C14 | C12 | 128.0° | 127.0° |
| C14 | C15 | H3 | 127.3° | 128.0° |
| C14 | C12 | N11 | 117.5° | 120.0° |
| C14 | C12 | O13 | 121.8° | 120.0° |
| C12 | N11 | C08 | 119.5° | 120.0° |
| N11 | C12 | O13 | 120.7° | 120.0° |
| C12 | N11 | H19 | 120.2° | 120.0° |
| N11 | C08 | C07 | 107.3° | 109.4° |
| N11 | C08 | H15 | 110.2° | 109.5° |
| C08 | N11 | H19 | 120.2° | 120.0° |
| C08 | C07 | C06 | 111.9° | 109.3° |
| C08 | C07 | H13 | 108.9° | 109.5° |
| C08 | C07 | H14 | 108.9° | 109.6° |
| C07 | C08 | H15 | 109.1° | 109.5° |
| C07 | C06 | H11 | 107.7° | 109.6° |
| C07 | C06 | H12 | 107.7° | 109.6° |
| C06 | C07 | H13 | 108.8° | 109.5° |
| C06 | C07 | H14 | 108.9° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.7° |
| H4 | C20 | H5 | 109.5° | 115.5° |
| H6 | C21 | H7 | 109.5° | 115.5° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H11 | C06 | H12 | 109.5° | 109.6° |
| H13 | C07 | H14 | 109.5° | 109.5° |
| H16 | C09 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | S02 | C01 | N05 | 120.1° | 111.6° |
| O04 | S02 | C01 | O03 | 120.6° | 136.8° |
| O04 | S02 | N05 | C10 | 6.5° | 153.9° |
| O04 | S02 | N05 | O03 | 119.5° | 127.9° |
| O04 | S02 | N05 | C06 | 135.4° | 26.0° |
| O04 | S02 | C01 | H8 | 180.0° | 68.4° |
| O04 | S02 | C01 | H9 | 60.0° | 171.6° |
| O04 | S02 | C01 | H10 | 60.0° | 51.6° |
| C01 | S02 | N05 | C10 | 113.7° | 90.0° |
| C01 | S02 | N05 | O03 | 120.3° | 116.1° |
| C01 | S02 | N05 | C06 | 104.4° | 90.0° |
| S02 | C01 | H8 | H9 | 120.0° | 120.0° |
| S02 | C01 | H8 | H10 | 120.0° | 120.0° |
| S02 | C01 | H9 | H10 | 120.0° | 120.0° |
| N18 | O17 | C16 | C19 | 179.6° | 179.9° |
| N18 | O17 | C16 | C15 | 0.1° | 0.1° |
| O17 | N18 | C14 | C15 | 0.3° | 0.2° |
| O17 | N18 | C14 | C12 | 179.9° | 179.8° |
| C16 | O17 | N18 | C14 | 0.2° | 0.0° |
| O17 | C16 | C19 | C21 | 135.9° | 60.0° |
| O17 | C16 | C19 | C15 | 179.5° | 180.0° |
| O17 | C16 | C19 | C20 | 154.8° | 8.6° |
| O17 | C16 | C15 | C14 | 0.1° | 0.2° |
| O17 | C16 | C15 | H3 | 179.9° | 180.0° |
| O17 | C16 | C19 | H18 | 10.5° | 154.4° |
| N05 | C10 | C09 | H1 | 120.5° | 119.8° |
| N05 | C10 | C09 | H2 | 120.5° | 119.8° |
| C10 | N05 | S02 | C06 | 141.9° | 180.0° |
| C10 | N05 | S02 | O03 | 126.0° | 26.0° |
| N05 | C10 | C09 | C08 | 59.1° | 54.7° |
| C10 | N05 | C06 | C07 | 39.4° | 53.6° |
| N05 | C10 | H1 | H2 | 118.4° | 120.4° |
| C10 | N05 | C06 | H11 | 81.6° | 173.4° |
| C10 | N05 | C06 | H12 | 160.4° | 66.2° |
| N05 | C10 | C09 | H16 | 179.0° | 65.3° |
| N05 | C10 | C09 | H17 | 60.8° | 174.6° |
| C09 | C10 | N05 | S02 | 129.1° | 126.4° |
| C09 | C10 | N05 | C06 | 13.3° | 53.6° |
| C10 | C09 | C08 | H16 | 119.9° | 120.0° |
| C10 | C09 | C08 | H17 | 119.9° | 119.9° |
| C10 | C09 | C08 | N11 | 66.3° | 178.6° |
| C10 | C09 | C08 | C07 | 52.2° | 61.4° |
| C09 | C10 | H1 | H2 | 118.3° | 120.4° |
| C10 | C09 | C08 | H15 | 173.9° | 58.6° |
| C10 | C09 | H16 | H17 | 120.2° | 120.1° |
| N18 | C14 | C15 | C16 | 0.3° | 0.2° |
| N18 | C14 | C15 | C12 | 179.8° | 180.0° |
| N18 | C14 | C12 | N11 | 27.3° | 0.0° |
| N18 | C14 | C12 | O13 | 152.1° | 179.9° |
| N18 | C14 | C15 | H3 | 179.8° | 180.0° |
| S02 | N05 | C06 | C07 | 177.9° | 126.4° |
| S02 | N05 | C10 | H1 | 110.4° | 113.8° |
| S02 | N05 | C10 | H2 | 8.6° | 6.7° |
| N05 | S02 | C01 | H8 | 59.9° | 180.0° |
| N05 | S02 | C01 | H9 | 179.9° | 60.0° |
| N05 | S02 | C01 | H10 | 60.1° | 60.0° |
| S02 | N05 | C06 | H11 | 61.1° | 6.6° |
| S02 | N05 | C06 | H12 | 56.9° | 113.7° |
| O03 | S02 | N05 | C06 | 15.9° | 153.9° |
| O03 | S02 | C01 | H8 | 59.4° | 68.4° |
| O03 | S02 | C01 | H9 | 60.6° | 51.6° |
| O03 | S02 | C01 | H10 | 179.4° | 171.6° |
| C21 | C19 | C16 | C20 | 69.2° | 68.6° |
| C21 | C19 | C16 | H18 | 146.4° | 145.6° |
| C21 | C19 | C20 | H18 | 106.7° | 107.4° |
| C19 | C21 | C20 | H6 | 109.5° | 107.5° |
| C19 | C21 | C20 | H7 | 109.5° | 107.6° |
| C21 | C19 | C16 | C15 | 44.5° | 120.0° |
| C21 | C19 | C20 | H4 | 109.4° | 107.5° |
| C21 | C19 | C20 | H5 | 109.4° | 107.5° |
| C19 | C21 | H6 | H7 | 144.7° | 145.8° |
| C16 | C19 | C20 | H18 | 144.4° | 145.0° |
| C19 | C16 | C15 | C14 | 179.7° | 179.8° |
| C19 | C16 | C15 | H3 | 0.3° | 0.0° |
| C16 | C19 | C20 | H4 | 0.5° | 145.0° |
| C16 | C19 | C20 | H5 | 141.7° | 0.0° |
| C16 | C19 | C21 | H6 | 143.4° | 0.1° |
| C16 | C19 | C21 | H7 | 2.4° | 145.1° |
| C20 | C19 | C16 | C15 | 24.7° | 171.4° |
| C19 | C20 | H4 | H5 | 144.9° | 145.7° |
| C21 | C20 | H4 | H5 | 144.9° | 145.7° |
| C20 | C21 | H6 | H7 | 144.7° | 145.6° |
| C16 | C15 | C14 | H3 | 180.0° | 179.8° |
| C16 | C15 | C14 | C12 | 179.9° | 179.7° |
| C15 | C16 | C19 | H18 | 169.1° | 25.7° |
| N05 | C06 | C07 | C08 | 44.5° | 54.6° |
| N05 | C06 | C07 | H11 | 121.0° | 119.8° |
| N05 | C06 | C07 | H12 | 121.0° | 119.9° |
| C06 | N05 | C10 | H1 | 107.2° | 66.2° |
| C06 | N05 | C10 | H2 | 133.8° | 173.4° |
| N05 | C06 | H11 | H12 | 116.8° | 120.4° |
| N05 | C06 | C07 | H13 | 75.9° | 174.6° |
| N05 | C06 | C07 | H14 | 164.9° | 65.4° |
| C09 | C08 | N11 | C12 | 154.4° | 85.0° |
| C09 | C08 | N11 | C07 | 122.2° | 120.0° |
| C09 | C08 | N11 | H15 | 119.1° | 120.0° |
| C09 | C08 | C07 | H15 | 121.8° | 120.0° |
| C09 | C08 | C07 | C06 | 2.9° | 61.4° |
| C08 | C09 | C10 | H1 | 61.4° | 65.1° |
| C08 | C09 | C10 | H2 | 179.6° | 174.4° |
| C09 | C08 | C07 | H13 | 123.2° | 178.7° |
| C09 | C08 | C07 | H14 | 117.5° | 58.6° |
| C08 | C09 | H16 | H17 | 120.2° | 120.0° |
| C09 | C08 | N11 | H19 | 25.6° | 95.1° |
| C15 | C14 | C12 | N11 | 152.9° | 180.0° |
| C15 | C14 | C12 | O13 | 27.7° | 0.0° |
| C14 | C12 | N11 | O13 | 179.4° | 179.9° |
| C14 | C12 | N11 | C08 | 179.5° | 180.0° |
| C12 | C14 | C15 | H3 | 0.1° | 0.0° |
| C14 | C12 | N11 | H19 | 0.5° | 0.0° |
| C12 | N11 | C08 | H19 | 180.0° | 179.9° |
| C12 | N11 | C08 | C07 | 83.4° | 155.0° |
| C12 | N11 | C08 | H15 | 35.3° | 35.0° |
| C08 | N11 | C12 | O13 | 0.1° | 0.1° |
| N11 | C08 | C07 | H15 | 119.4° | 120.0° |
| N11 | C08 | C07 | C06 | 115.9° | 178.6° |
| N11 | C08 | C07 | H13 | 4.4° | 58.7° |
| N11 | C08 | C07 | H14 | 123.7° | 61.4° |
| N11 | C08 | C09 | H16 | 53.6° | 61.4° |
| N11 | C08 | C09 | H17 | 173.8° | 58.7° |
| O13 | C12 | N11 | H19 | 179.9° | 180.0° |
| C08 | C07 | C06 | H13 | 120.4° | 119.9° |
| C08 | C07 | C06 | H14 | 120.4° | 120.0° |
| C08 | C07 | C06 | H11 | 76.5° | 174.4° |
| C08 | C07 | C06 | H12 | 165.5° | 65.2° |
| C08 | C07 | H13 | H14 | 118.9° | 120.2° |
| C07 | C08 | C09 | H16 | 172.1° | 58.6° |
| C07 | C08 | C09 | H17 | 67.7° | 178.6° |
| C07 | C08 | N11 | H19 | 96.6° | 24.9° |
| C07 | C06 | H11 | H12 | 116.9° | 120.3° |
| C06 | C07 | H13 | H14 | 118.9° | 120.0° |
| C06 | C07 | C08 | H15 | 124.7° | 58.7° |
| H1 | C10 | C09 | H16 | 58.5° | 174.9° |
| H1 | C10 | C09 | H17 | 178.7° | 54.8° |
| H2 | C10 | C09 | H16 | 60.5° | 54.5° |
| H2 | C10 | C09 | H17 | 59.7° | 65.7° |
| H4 | C20 | C21 | H6 | 141.1° | 145.0° |
| H4 | C20 | C21 | H7 | 0.1° | 0.0° |
| H4 | C20 | C19 | H18 | 143.9° | 0.0° |
| H5 | C20 | C21 | H6 | 0.1° | 0.0° |
| H5 | C20 | C21 | H7 | 141.1° | 144.9° |
| H5 | C20 | C19 | H18 | 2.7° | 145.0° |
| H6 | C21 | C19 | H18 | 2.9° | 145.0° |
| H7 | C21 | C19 | H18 | 143.9° | 0.1° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H11 | C06 | C07 | H13 | 163.1° | 65.6° |
| H11 | C06 | C07 | H14 | 43.9° | 54.4° |
| H12 | C06 | C07 | H13 | 45.2° | 54.7° |
| H12 | C06 | C07 | H14 | 74.1° | 174.7° |
| H13 | C07 | C08 | H15 | 115.0° | 61.2° |
| H14 | C07 | C08 | H15 | 4.3° | 178.6° |
| H15 | C08 | C09 | H16 | 66.2° | 178.6° |
| H15 | C08 | C09 | H17 | 54.0° | 61.3° |
| H15 | C08 | N11 | H19 | 144.7° | 144.9° |
