51J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | S13 | doub | 1.42Å | 1.43Å | |
| S13 | O15 | doub | 1.42Å | 1.40Å | |
| S13 | N16 | sing | 1.66Å | 1.63Å | |
| S13 | C11 | sing | 1.76Å | 1.66Å | |
| N16 | C19 | sing | 1.46Å | 1.46Å | |
| C19 | C20 | sing | 1.47Å | 1.45Å | |
| C20 | C21 | trip | 1.17Å | 1.17Å | |
| C21 | C29 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.40Å | 1.47Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C17 | sing | 1.48Å | 1.49Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | O17 | sing | 1.35Å | 1.25Å | |
| C17 | O18 | doub | 1.21Å | 1.24Å | |
| C12 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.70Å | |
| S1 | O6 | doub | 1.42Å | 1.47Å | |
| S1 | O5 | doub | 1.42Å | 1.42Å | |
| S1 | N7 | sing | 1.66Å | 1.57Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| N7 | H7A | sing | 0.97Å | 1.00Å | |
| N7 | H7B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | S13 | O15 | 116.8° | 123.2° |
| O14 | S13 | N16 | 106.4° | 106.4° |
| O14 | S13 | C11 | 109.2° | 106.4° |
| O15 | S13 | N16 | 104.9° | 106.4° |
| O15 | S13 | C11 | 110.7° | 106.4° |
| N16 | S13 | C11 | 108.4° | 107.2° |
| S13 | N16 | C19 | 116.6° | 120.0° |
| S13 | N16 | H16 | 107.7° | 120.0° |
| S13 | C11 | C10 | 123.4° | 120.1° |
| S13 | C11 | C12 | 119.4° | 120.1° |
| N16 | C19 | C20 | 111.7° | 109.5° |
| C19 | N16 | H16 | 107.6° | 120.0° |
| N16 | C19 | H191 | 108.9° | 109.5° |
| N16 | C19 | H192 | 108.9° | 109.4° |
| C19 | C20 | C21 | 179.2° | 179.9° |
| C20 | C19 | H191 | 108.9° | 109.5° |
| C20 | C19 | H192 | 108.9° | 109.5° |
| C20 | C21 | C29 | 179.5° | 179.9° |
| C21 | C29 | H291 | 109.5° | 109.4° |
| C21 | C29 | H292 | 109.5° | 109.5° |
| C21 | C29 | H293 | 109.5° | 109.5° |
| C10 | C11 | C12 | 117.2° | 119.8° |
| C11 | C10 | C9 | 116.8° | 119.7° |
| C11 | C10 | C17 | 122.8° | 120.1° |
| C11 | C12 | C7 | 124.3° | 120.2° |
| C11 | C12 | H12 | 117.9° | 119.9° |
| C9 | C10 | C17 | 120.1° | 120.2° |
| C10 | C9 | C8 | 124.1° | 119.9° |
| C10 | C9 | H9 | 117.9° | 120.0° |
| C10 | C17 | O17 | 118.5° | 120.0° |
| C10 | C17 | O18 | 118.8° | 120.0° |
| C9 | C8 | C7 | 121.5° | 120.1° |
| C8 | C9 | H9 | 117.9° | 120.1° |
| C9 | C8 | H8 | 119.2° | 119.9° |
| O17 | C17 | O18 | 122.6° | 120.0° |
| C17 | O17 | H17 | 109.5° | 117.0° |
| C12 | C7 | C8 | 115.7° | 120.3° |
| C12 | C7 | S1 | 121.5° | 119.9° |
| C7 | C12 | H12 | 117.8° | 119.9° |
| C8 | C7 | S1 | 122.4° | 119.8° |
| C7 | C8 | H8 | 119.2° | 119.9° |
| C7 | S1 | O6 | 105.4° | 106.4° |
| C7 | S1 | O5 | 107.0° | 106.4° |
| C7 | S1 | N7 | 108.8° | 107.2° |
| O6 | S1 | O5 | 117.4° | 123.2° |
| O6 | S1 | N7 | 110.2° | 106.4° |
| O5 | S1 | N7 | 107.8° | 106.4° |
| S1 | N7 | H7A | 109.5° | 120.0° |
| S1 | N7 | H7B | 109.5° | 119.9° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.4° | 109.5° |
| H7A | N7 | H7B | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | S13 | O15 | N16 | 117.5° | 123.0° |
| O14 | S13 | O15 | C11 | 125.8° | 123.0° |
| O14 | S13 | N16 | C11 | 117.4° | 113.6° |
| O14 | S13 | N16 | C19 | 47.0° | 175.8° |
| O14 | S13 | C11 | C10 | 174.7° | 50.8° |
| O14 | S13 | C11 | C12 | 4.6° | 129.0° |
| O14 | S13 | N16 | H16 | 168.0° | 4.2° |
| O15 | S13 | N16 | C11 | 118.3° | 113.5° |
| O15 | S13 | N16 | C19 | 171.4° | 51.3° |
| O15 | S13 | C11 | C10 | 55.3° | 176.3° |
| O15 | S13 | C11 | C12 | 125.4° | 4.0° |
| O15 | S13 | N16 | H16 | 67.6° | 128.8° |
| S13 | N16 | C19 | H16 | 121.0° | 180.0° |
| S13 | N16 | C19 | C20 | 158.9° | 165.0° |
| N16 | S13 | C11 | C10 | 59.1° | 62.8° |
| N16 | S13 | C11 | C12 | 120.1° | 117.5° |
| S13 | N16 | C19 | H191 | 38.5° | 74.9° |
| S13 | N16 | C19 | H192 | 80.8° | 45.1° |
| C11 | S13 | N16 | C19 | 70.4° | 62.2° |
| S13 | C11 | C10 | C12 | 179.3° | 179.7° |
| S13 | C11 | C10 | C9 | 179.4° | 180.0° |
| S13 | C11 | C10 | C17 | 5.5° | 0.1° |
| S13 | C11 | C12 | C7 | 176.3° | 180.0° |
| C11 | S13 | N16 | H16 | 50.6° | 117.7° |
| S13 | C11 | C12 | H12 | 3.7° | 0.0° |
| N16 | C19 | C20 | H191 | 120.3° | 120.0° |
| N16 | C19 | C20 | H192 | 120.3° | 119.9° |
| N16 | C19 | C20 | C21 | 59.7° | 178.7° |
| N16 | C19 | H191 | H192 | 118.9° | 120.0° |
| C19 | C20 | C21 | C29 | 30.5° | 180.0° |
| C20 | C19 | N16 | H16 | 80.1° | 15.0° |
| C20 | C19 | H191 | H192 | 119.0° | 120.0° |
| C21 | C20 | C19 | H191 | 60.7° | 58.7° |
| C21 | C20 | C19 | H192 | 180.0° | 61.4° |
| C20 | C21 | C29 | H291 | 180.0° | 178.7° |
| C20 | C21 | C29 | H292 | 60.0° | 58.7° |
| C20 | C21 | C29 | H293 | 60.0° | 61.3° |
| C21 | C29 | H291 | H292 | 120.0° | 120.0° |
| C21 | C29 | H291 | H293 | 120.0° | 120.0° |
| C21 | C29 | H292 | H293 | 120.0° | 120.0° |
| C11 | C10 | C9 | C17 | 174.1° | 179.9° |
| C11 | C10 | C9 | C8 | 3.5° | 0.0° |
| C11 | C10 | C17 | O17 | 116.0° | 173.5° |
| C11 | C10 | C17 | O18 | 62.0° | 6.4° |
| C10 | C11 | C12 | C7 | 3.0° | 0.2° |
| C10 | C11 | C12 | H12 | 177.0° | 179.7° |
| C11 | C10 | C9 | H9 | 176.5° | 180.0° |
| C12 | C11 | C10 | C9 | 1.4° | 0.3° |
| C12 | C11 | C10 | C17 | 175.3° | 179.8° |
| C11 | C12 | C7 | H12 | 180.0° | 179.9° |
| C11 | C12 | C7 | C8 | 5.2° | 0.1° |
| C11 | C12 | C7 | S1 | 179.0° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C10 | C17 | O17 | 57.7° | 6.6° |
| C9 | C10 | C17 | O18 | 124.3° | 173.5° |
| C10 | C9 | C8 | C7 | 1.3° | 0.3° |
| C10 | C9 | C8 | H8 | 178.7° | 180.0° |
| C17 | C10 | C9 | C8 | 177.6° | 180.0° |
| C10 | C17 | O17 | O18 | 177.9° | 180.0° |
| C17 | C10 | C9 | H9 | 2.4° | 0.1° |
| C10 | C17 | O17 | H17 | 177.9° | 180.0° |
| C9 | C8 | C7 | C12 | 3.0° | 0.3° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C9 | C8 | C7 | S1 | 176.8° | 179.7° |
| O18 | C17 | O17 | H17 | 0.0° | 0.0° |
| C12 | C7 | C8 | S1 | 173.8° | 179.9° |
| C12 | C7 | S1 | O6 | 47.2° | 156.5° |
| C12 | C7 | S1 | O5 | 78.5° | 23.6° |
| C12 | C7 | S1 | N7 | 165.4° | 90.0° |
| C12 | C7 | C8 | H8 | 177.0° | 180.0° |
| C8 | C7 | S1 | O6 | 126.2° | 23.6° |
| C8 | C7 | S1 | O5 | 108.1° | 156.5° |
| C8 | C7 | S1 | N7 | 8.0° | 90.0° |
| C8 | C7 | C12 | H12 | 174.8° | 180.0° |
| C7 | C8 | C9 | H9 | 178.7° | 179.7° |
| C7 | S1 | O6 | O5 | 119.0° | 122.9° |
| C7 | S1 | O6 | N7 | 117.2° | 114.1° |
| C7 | S1 | O5 | N7 | 116.8° | 114.1° |
| S1 | C7 | C12 | H12 | 1.0° | 0.1° |
| S1 | C7 | C8 | H8 | 3.2° | 0.0° |
| C7 | S1 | N7 | H7A | 180.0° | 0.0° |
| C7 | S1 | N7 | H7B | 60.0° | 180.0° |
| O6 | S1 | O5 | N7 | 125.1° | 123.0° |
| O6 | S1 | N7 | H7A | 65.0° | 113.5° |
| O6 | S1 | N7 | H7B | 55.1° | 66.5° |
| O5 | S1 | N7 | H7A | 64.3° | 113.5° |
| O5 | S1 | N7 | H7B | 175.7° | 66.5° |
| S1 | N7 | H7A | H7B | 120.0° | 180.0° |
| H16 | N16 | C19 | H191 | 159.6° | 105.0° |
| H16 | N16 | C19 | H192 | 40.2° | 135.0° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
| H9 | C9 | C8 | H8 | 1.3° | 0.0° |
