JBA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N1 | sing | 1.42Å | 1.39Å | |
| N1 | C17 | sing | 1.35Å | 1.40Å | |
| O2 | C17 | doub | 1.21Å | 1.22Å | |
| C17 | C1 | sing | 1.51Å | 1.54Å | |
| O4 | S | doub | 1.42Å | 1.43Å | |
| C18 | S | sing | 1.81Å | 1.75Å | |
| C1 | S | sing | 1.81Å | 1.85Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| S | O5 | doub | 1.42Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | O1 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| O1 | C5 | sing | 1.34Å | 1.35Å | |
| C4 | N | sing | 1.47Å | 1.46Å | |
| C5 | N | sing | 1.34Å | 1.36Å | |
| C5 | O | doub | 1.21Å | 1.21Å | |
| N | C6 | sing | 1.40Å | 1.44Å | |
| C16 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | trip | 1.17Å | 1.19Å | |
| C11 | C12 | sing | 1.47Å | 1.45Å | |
| C13 | C12 | sing | 1.53Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.47Å | |
| C12 | C14 | sing | 1.53Å | 1.43Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N1 | C17 | 119.1° | 120.0° |
| O3 | N1 | H17 | 120.4° | 120.0° |
| N1 | O3 | H18 | 109.5° | 114.0° |
| N1 | C17 | O2 | 118.4° | 120.0° |
| N1 | C17 | C1 | 118.9° | 120.0° |
| C17 | N1 | H17 | 120.4° | 120.0° |
| O2 | C17 | C1 | 122.6° | 120.0° |
| C17 | C1 | S | 111.0° | 109.5° |
| C17 | C1 | C | 113.6° | 109.4° |
| C17 | C1 | C2 | 109.2° | 109.5° |
| O4 | S | C18 | 108.2° | 108.6° |
| O4 | S | C1 | 106.6° | 108.6° |
| O4 | S | O5 | 118.4° | 119.2° |
| C18 | S | C1 | 107.7° | 101.9° |
| C18 | S | O5 | 108.7° | 108.6° |
| S | C18 | H19 | 109.5° | 109.4° |
| S | C18 | H21 | 109.4° | 109.4° |
| S | C18 | H20 | 109.4° | 109.5° |
| S | C1 | C | 102.9° | 109.5° |
| S | C1 | C2 | 109.8° | 109.5° |
| C1 | S | O5 | 106.7° | 108.6° |
| C | C1 | C2 | 110.2° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C2 | C3 | 118.2° | 109.5° |
| C1 | C2 | H5 | 107.3° | 109.4° |
| C1 | C2 | H4 | 107.2° | 109.4° |
| C2 | C3 | O1 | 109.6° | 110.5° |
| C2 | C3 | C4 | 111.4° | 110.5° |
| C3 | C2 | H5 | 107.2° | 109.5° |
| C3 | C2 | H4 | 107.2° | 109.4° |
| C2 | C3 | H | 110.1° | 110.4° |
| O1 | C3 | C4 | 104.7° | 104.0° |
| C3 | O1 | C5 | 110.5° | 109.5° |
| O1 | C3 | H | 110.9° | 110.6° |
| C3 | C4 | N | 102.5° | 103.8° |
| C4 | C3 | H | 110.0° | 110.6° |
| C3 | C4 | H6 | 111.2° | 110.5° |
| C3 | C4 | H7 | 111.2° | 110.5° |
| O1 | C5 | N | 109.9° | 113.8° |
| O1 | C5 | O | 121.4° | 123.1° |
| C4 | N | C5 | 111.6° | 108.9° |
| C4 | N | C6 | 121.7° | 125.6° |
| N | C4 | H6 | 111.2° | 110.6° |
| N | C4 | H7 | 111.2° | 110.6° |
| N | C5 | O | 128.6° | 123.1° |
| C5 | N | C6 | 126.8° | 125.5° |
| N | C6 | C16 | 120.1° | 119.9° |
| N | C6 | C7 | 121.0° | 119.9° |
| C6 | C16 | C15 | 120.6° | 120.1° |
| C16 | C6 | C7 | 118.8° | 120.2° |
| C6 | C16 | H16 | 119.7° | 120.0° |
| C16 | C15 | C9 | 120.4° | 119.9° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.1° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C6 | C7 | H8 | 119.7° | 120.0° |
| C15 | C9 | C8 | 119.3° | 119.9° |
| C15 | C9 | C10 | 120.3° | 120.1° |
| C9 | C15 | H15 | 119.8° | 120.0° |
| C7 | C8 | C9 | 120.3° | 119.9° |
| C7 | C8 | H9 | 119.9° | 120.0° |
| C8 | C7 | H8 | 119.7° | 120.0° |
| C8 | C9 | C10 | 120.4° | 120.0° |
| C9 | C8 | H9 | 119.8° | 120.1° |
| C9 | C10 | C11 | 177.5° | 180.0° |
| C10 | C11 | C12 | 176.0° | 179.9° |
| C11 | C12 | C13 | 117.0° | 117.5° |
| C11 | C12 | C14 | 117.9° | 117.5° |
| C11 | C12 | H10 | 116.2° | 115.5° |
| C12 | C13 | C14 | 59.3° | 60.0° |
| C13 | C12 | C14 | 61.8° | 60.0° |
| C13 | C12 | H10 | 116.6° | 117.6° |
| C12 | C13 | H12 | 120.1° | 117.5° |
| C12 | C13 | H11 | 120.1° | 117.5° |
| C13 | C14 | C12 | 59.0° | 60.0° |
| C13 | C14 | H13 | 120.2° | 117.5° |
| C13 | C14 | H14 | 120.2° | 117.5° |
| C14 | C13 | H12 | 120.1° | 117.5° |
| C14 | C13 | H11 | 120.1° | 117.5° |
| C14 | C12 | H10 | 116.5° | 117.5° |
| C12 | C14 | H13 | 120.2° | 117.5° |
| C12 | C14 | H14 | 120.2° | 117.5° |
| H19 | C18 | H21 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H21 | C18 | H20 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
| H3 | C | H2 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 110.6° |
| H13 | C14 | H14 | 109.5° | 115.5° |
| H12 | C13 | H11 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N1 | C17 | H17 | 180.0° | 179.9° |
| O3 | N1 | C17 | O2 | 14.5° | 0.1° |
| O3 | N1 | C17 | C1 | 167.4° | 180.0° |
| N1 | C17 | O2 | C1 | 178.0° | 180.0° |
| N1 | C17 | C1 | S | 112.8° | 53.5° |
| N1 | C17 | C1 | C | 2.5° | 66.5° |
| N1 | C17 | C1 | C2 | 126.0° | 173.5° |
| C17 | N1 | O3 | H18 | 6.9° | 180.0° |
| O2 | C17 | C1 | S | 69.2° | 126.5° |
| O2 | C17 | C1 | C | 175.4° | 113.5° |
| O2 | C17 | C1 | C2 | 52.0° | 6.5° |
| O2 | C17 | N1 | H17 | 165.5° | 180.0° |
| C17 | C1 | S | O4 | 61.7° | 53.2° |
| C17 | C1 | S | C18 | 54.3° | 61.3° |
| C17 | C1 | S | C | 121.9° | 119.9° |
| C17 | C1 | S | C2 | 120.8° | 120.0° |
| C17 | C1 | C | C2 | 122.9° | 120.0° |
| C17 | C1 | S | O5 | 170.9° | 175.8° |
| C17 | C1 | C2 | C3 | 58.1° | 65.4° |
| C17 | C1 | C | H1 | 180.0° | 68.8° |
| C17 | C1 | C | H3 | 60.0° | 51.2° |
| C17 | C1 | C | H2 | 60.0° | 171.3° |
| C1 | C17 | N1 | H17 | 12.6° | 0.0° |
| C17 | C1 | C2 | H5 | 63.1° | 54.6° |
| C17 | C1 | C2 | H4 | 179.3° | 174.6° |
| O4 | S | C18 | C1 | 114.9° | 114.5° |
| O4 | S | C18 | O5 | 129.8° | 131.0° |
| O4 | S | C1 | O5 | 127.4° | 131.0° |
| O4 | S | C1 | C | 60.2° | 66.7° |
| O4 | S | C1 | C2 | 177.5° | 173.2° |
| O4 | S | C18 | H19 | 180.0° | 174.5° |
| O4 | S | C18 | H21 | 60.0° | 54.5° |
| O4 | S | C18 | H20 | 60.0° | 65.5° |
| C18 | S | C1 | O5 | 116.6° | 114.5° |
| C18 | S | C1 | C | 176.2° | 178.7° |
| C18 | S | C1 | C2 | 66.6° | 58.7° |
| S | C18 | H19 | H21 | 120.0° | 119.9° |
| S | C18 | H19 | H20 | 120.0° | 120.0° |
| S | C18 | H21 | H20 | 119.9° | 120.0° |
| S | C1 | C | C2 | 117.0° | 120.1° |
| S | C1 | C2 | C3 | 180.0° | 174.6° |
| C1 | S | C18 | H19 | 65.1° | 60.0° |
| C1 | S | C18 | H21 | 54.9° | 60.0° |
| C1 | S | C18 | H20 | 174.9° | 180.0° |
| S | C1 | C | H1 | 59.9° | 51.2° |
| S | C1 | C | H3 | 60.1° | 171.2° |
| S | C1 | C | H2 | 179.9° | 68.7° |
| S | C1 | C2 | H5 | 58.8° | 65.4° |
| S | C1 | C2 | H4 | 58.7° | 54.6° |
| C | C1 | S | O5 | 67.2° | 64.3° |
| C | C1 | C2 | C3 | 67.4° | 54.5° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C | C1 | C2 | H5 | 171.4° | 174.6° |
| C | C1 | C2 | H4 | 53.9° | 65.4° |
| C2 | C1 | S | O5 | 50.0° | 55.8° |
| C1 | C2 | C3 | H5 | 121.2° | 120.0° |
| C1 | C2 | C3 | H4 | 121.2° | 120.0° |
| C1 | C2 | C3 | O1 | 81.5° | 66.2° |
| C1 | C2 | C3 | C4 | 163.1° | 179.2° |
| C2 | C1 | C | H1 | 57.1° | 171.3° |
| C2 | C1 | C | H3 | 177.1° | 68.7° |
| C2 | C1 | C | H2 | 62.9° | 51.3° |
| C1 | C2 | H5 | H4 | 116.1° | 119.9° |
| C1 | C2 | C3 | H | 40.7° | 56.5° |
| O5 | S | C18 | H19 | 50.2° | 54.5° |
| O5 | S | C18 | H21 | 170.2° | 174.5° |
| O5 | S | C18 | H20 | 69.8° | 65.5° |
| C2 | C3 | O1 | C4 | 119.6° | 118.6° |
| C2 | C3 | O1 | H | 121.8° | 122.6° |
| C2 | C3 | C4 | H | 122.4° | 122.6° |
| C2 | C3 | O1 | C5 | 111.3° | 118.7° |
| C2 | C3 | C4 | N | 109.7° | 118.7° |
| C3 | C2 | H5 | H4 | 116.0° | 120.0° |
| C2 | C3 | C4 | H6 | 131.4° | 122.7° |
| C2 | C3 | C4 | H7 | 9.2° | 0.1° |
| O1 | C3 | C4 | H | 119.2° | 118.8° |
| O1 | C3 | C4 | N | 8.7° | 0.0° |
| C3 | O1 | C5 | N | 4.3° | 0.0° |
| C3 | O1 | C5 | O | 172.6° | 180.0° |
| O1 | C3 | C2 | H5 | 157.3° | 173.8° |
| O1 | C3 | C2 | H4 | 39.7° | 53.8° |
| O1 | C3 | C4 | H6 | 110.2° | 118.6° |
| O1 | C3 | C4 | H7 | 127.5° | 118.6° |
| C4 | C3 | O1 | C5 | 8.3° | 0.0° |
| C3 | C4 | N | H6 | 118.9° | 118.6° |
| C3 | C4 | N | H7 | 118.9° | 118.6° |
| C3 | C4 | N | C5 | 6.7° | 0.0° |
| C3 | C4 | N | C6 | 173.4° | 180.0° |
| C4 | C3 | C2 | H5 | 41.9° | 59.2° |
| C4 | C3 | C2 | H4 | 75.7° | 60.8° |
| C3 | C4 | H6 | H7 | 123.2° | 122.8° |
| O1 | C5 | N | C4 | 1.8° | 0.0° |
| O1 | C5 | N | O | 176.6° | 179.9° |
| O1 | C5 | N | C6 | 178.2° | 180.0° |
| C5 | O1 | C3 | H | 126.9° | 118.8° |
| C4 | N | C5 | C6 | 179.9° | 180.0° |
| C4 | N | C5 | O | 178.4° | 180.0° |
| C4 | N | C6 | C16 | 30.9° | 173.6° |
| C4 | N | C6 | C7 | 150.9° | 6.2° |
| N | C4 | C3 | H | 127.9° | 118.7° |
| N | C4 | H6 | H7 | 123.2° | 122.9° |
| C5 | N | C6 | C16 | 149.0° | 6.3° |
| C5 | N | C6 | C7 | 29.2° | 173.9° |
| C5 | N | C4 | H6 | 112.1° | 118.5° |
| C5 | N | C4 | H7 | 125.6° | 118.6° |
| O | C5 | N | C6 | 1.6° | 0.1° |
| N | C6 | C16 | C7 | 178.3° | 179.8° |
| N | C6 | C16 | C15 | 176.5° | 180.0° |
| N | C6 | C7 | C8 | 176.3° | 179.8° |
| C6 | N | C4 | H6 | 67.8° | 61.4° |
| C6 | N | C4 | H7 | 54.5° | 61.5° |
| N | C6 | C16 | H16 | 3.5° | 0.0° |
| N | C6 | C7 | H8 | 3.7° | 0.0° |
| C6 | C16 | C15 | H16 | 180.0° | 180.0° |
| C6 | C16 | C15 | C9 | 0.8° | 0.1° |
| C16 | C6 | C7 | C8 | 1.9° | 0.4° |
| C6 | C16 | C15 | H15 | 179.2° | 180.0° |
| C16 | C6 | C7 | H8 | 178.0° | 179.8° |
| C15 | C16 | C6 | C7 | 1.8° | 0.2° |
| C16 | C15 | C9 | H15 | 180.0° | 180.0° |
| C16 | C15 | C9 | C8 | 0.1° | 0.0° |
| C16 | C15 | C9 | C10 | 178.9° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 1.1° | 0.5° |
| C7 | C6 | C16 | H16 | 178.2° | 179.8° |
| C6 | C7 | C8 | H9 | 178.9° | 179.8° |
| C15 | C9 | C8 | C7 | 0.0° | 0.2° |
| C15 | C9 | C8 | C10 | 178.7° | 180.0° |
| C15 | C9 | C10 | C11 | 165.9° | 135.5° |
| C9 | C15 | C16 | H16 | 179.2° | 180.0° |
| C15 | C9 | C8 | H9 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 178.7° | 179.8° |
| C8 | C9 | C10 | C11 | 15.4° | 44.5° |
| C8 | C9 | C15 | H15 | 179.9° | 180.0° |
| C9 | C8 | C7 | H8 | 178.9° | 179.7° |
| C9 | C10 | C11 | C12 | 9.5° | 154.4° |
| C10 | C9 | C15 | H15 | 1.1° | 0.0° |
| C10 | C9 | C8 | H9 | 1.3° | 0.0° |
| C10 | C11 | C12 | C13 | 114.0° | 130.3° |
| C10 | C11 | C12 | C14 | 43.4° | 161.1° |
| C10 | C11 | C12 | H10 | 102.0° | 15.4° |
| C11 | C12 | C13 | C14 | 108.8° | 107.4° |
| C11 | C12 | C13 | H10 | 143.8° | 145.1° |
| C11 | C12 | C14 | H10 | 145.2° | 145.0° |
| C11 | C12 | C14 | H13 | 1.9° | 145.0° |
| C11 | C12 | C14 | H14 | 143.5° | 0.1° |
| C11 | C12 | C13 | H12 | 0.4° | 0.0° |
| C11 | C12 | C13 | H11 | 141.9° | 145.1° |
| C12 | C13 | C14 | H12 | 109.3° | 107.5° |
| C12 | C13 | C14 | H11 | 109.3° | 107.5° |
| C13 | C12 | C14 | H10 | 107.4° | 107.6° |
| C12 | C13 | C14 | H13 | 109.2° | 107.5° |
| C12 | C13 | C14 | H14 | 109.2° | 107.5° |
| C12 | C13 | H12 | H11 | 145.2° | 145.7° |
| C13 | C14 | H13 | H14 | 145.3° | 145.7° |
| C14 | C13 | H12 | H11 | 145.1° | 145.7° |
| C12 | C14 | H13 | H14 | 145.3° | 145.6° |
| H19 | C18 | H21 | H20 | 120.0° | 120.0° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
| H17 | N1 | O3 | H18 | 173.1° | 0.1° |
| H5 | C2 | C3 | H | 80.5° | 63.5° |
| H4 | C2 | C3 | H | 162.0° | 176.5° |
| H | C3 | C4 | H6 | 9.0° | 0.1° |
| H | C3 | C4 | H7 | 113.2° | 122.7° |
| H16 | C16 | C15 | H15 | 0.8° | 0.0° |
| H9 | C8 | C7 | H8 | 1.1° | 0.0° |
| H10 | C12 | C14 | H13 | 143.4° | 0.1° |
| H10 | C12 | C14 | H14 | 1.8° | 144.9° |
| H10 | C12 | C13 | H12 | 143.4° | 145.0° |
| H10 | C12 | C13 | H11 | 1.9° | 0.0° |
| H13 | C14 | C13 | H12 | 0.1° | 145.1° |
| H13 | C14 | C13 | H11 | 141.5° | 0.0° |
| H14 | C14 | C13 | H12 | 141.5° | 0.0° |
| H14 | C14 | C13 | H11 | 0.1° | 145.1° |
