S96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C14 | O13 | sing | 1.43Å | 1.41Å | |
| C15 | C16 | sing | 1.54Å | 1.55Å | |
| C15 | O33 | sing | 1.44Å | 1.31Å | |
| C16 | C17 | sing | 1.55Å | 1.57Å | |
| C16 | O35 | sing | 1.43Å | 1.33Å | |
| C17 | C18 | sing | 1.54Å | 1.29Å | |
| C17 | O34 | sing | 1.43Å | 1.49Å | |
| C18 | N19 | sing | 1.47Å | 1.46Å | |
| C20 | N19 | sing | 1.36Å | 1.36Å | Aromatic |
| C20 | N21 | doub | 1.30Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.41Å | 1.58Å | Aromatic |
| C22 | C32 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | N21 | sing | 1.35Å | 1.35Å | Aromatic |
| C23 | C24 | sing | 1.47Å | 1.51Å | |
| C23 | C29 | sing | 1.40Å | 1.48Å | Aromatic |
| C24 | C28 | doub | 1.35Å | 1.43Å | Aromatic |
| C24 | S25 | sing | 1.76Å | 1.56Å | Aromatic |
| C26 | C27 | doub | 1.34Å | 1.44Å | Aromatic |
| C26 | S25 | sing | 1.76Å | 1.54Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.61Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.50Å | Aromatic |
| C30 | N31 | sing | 1.32Å | 1.48Å | Aromatic |
| C32 | N19 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | N31 | doub | 1.32Å | 1.56Å | Aromatic |
| O02 | P01 | doub | 1.48Å | 1.53Å | |
| O03 | P01 | sing | 1.61Å | 1.54Å | |
| O04 | P01 | sing | 1.61Å | 1.70Å | |
| O04 | P05 | sing | 1.61Å | 1.67Å | |
| O06 | P05 | doub | 1.48Å | 1.49Å | |
| O07 | P05 | sing | 1.61Å | 1.51Å | |
| O08 | P05 | sing | 1.61Å | 1.62Å | |
| O08 | P09 | sing | 1.61Å | 1.63Å | |
| O10 | P09 | doub | 1.48Å | 1.52Å | |
| O11 | P09 | sing | 1.61Å | 1.53Å | |
| O12 | P09 | sing | 1.61Å | 1.50Å | |
| O13 | P01 | sing | 1.61Å | 1.67Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.08Å | 1.08Å | |
| O03 | H14 | sing | 0.97Å | 0.95Å | |
| O07 | H15 | sing | 0.97Å | 0.95Å | |
| O11 | H16 | sing | 0.97Å | 0.95Å | |
| O12 | H17 | sing | 0.97Å | 0.95Å | |
| O34 | H19 | sing | 0.97Å | 0.95Å | |
| O35 | H20 | sing | 0.97Å | 0.95Å | |
| C18 | O33 | sing | 1.44Å | 1.66Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | O13 | 111.6° | 109.5° |
| C14 | C15 | C16 | 108.3° | 110.4° |
| C14 | C15 | O33 | 110.8° | 110.4° |
| C15 | C14 | H1 | 108.9° | 109.5° |
| C15 | C14 | H2 | 108.9° | 109.5° |
| C14 | C15 | H3 | 110.2° | 110.4° |
| C14 | O13 | P01 | 118.2° | 123.0° |
| O13 | C14 | H1 | 109.0° | 109.5° |
| O13 | C14 | H2 | 108.9° | 109.5° |
| C16 | C15 | O33 | 102.7° | 104.8° |
| C15 | C16 | C17 | 100.6° | 104.1° |
| C15 | C16 | O35 | 110.5° | 110.5° |
| C16 | C15 | H3 | 110.3° | 110.3° |
| C15 | C16 | H4 | 110.5° | 110.5° |
| O33 | C15 | H3 | 114.2° | 110.4° |
| C15 | O33 | C18 | 106.2° | 105.3° |
| C17 | C16 | O35 | 110.5° | 110.5° |
| C16 | C17 | C18 | 103.6° | 104.1° |
| C16 | C17 | O34 | 110.1° | 110.5° |
| C17 | C16 | H4 | 110.1° | 110.5° |
| C16 | C17 | H5 | 108.7° | 110.5° |
| O35 | C16 | H4 | 113.9° | 110.6° |
| C16 | O35 | H20 | 109.5° | 114.0° |
| C18 | C17 | O34 | 111.4° | 110.5° |
| C17 | C18 | N19 | 111.8° | 110.4° |
| C18 | C17 | H5 | 113.1° | 110.5° |
| C17 | C18 | H6 | 112.4° | 110.4° |
| C17 | C18 | O33 | 106.9° | 104.8° |
| O34 | C17 | H5 | 109.7° | 110.6° |
| C17 | O34 | H19 | 109.5° | 113.9° |
| C18 | N19 | C20 | 124.8° | 126.3° |
| C18 | N19 | C32 | 127.4° | 126.3° |
| N19 | C18 | H6 | 109.7° | 110.3° |
| N19 | C18 | O33 | 108.6° | 110.4° |
| N19 | C20 | N21 | 108.2° | 110.0° |
| C20 | N19 | C32 | 107.9° | 107.4° |
| N19 | C20 | H8 | 125.9° | 125.0° |
| C20 | N21 | C22 | 108.0° | 109.6° |
| N21 | C20 | H8 | 125.9° | 125.0° |
| C23 | C22 | C32 | 120.3° | 118.8° |
| C23 | C22 | N21 | 131.8° | 133.9° |
| C22 | C23 | C24 | 120.3° | 121.0° |
| C22 | C23 | C29 | 119.7° | 117.9° |
| C32 | C22 | N21 | 108.0° | 107.3° |
| C22 | C32 | N19 | 107.9° | 105.8° |
| C22 | C32 | N31 | 120.2° | 120.5° |
| C24 | C23 | C29 | 120.0° | 121.1° |
| C23 | C24 | C28 | 126.2° | 125.3° |
| C23 | C24 | S25 | 126.1° | 125.3° |
| C23 | C29 | C30 | 119.9° | 119.4° |
| C23 | C29 | H12 | 120.1° | 120.3° |
| C28 | C24 | S25 | 107.8° | 109.4° |
| C24 | C28 | C27 | 108.3° | 114.7° |
| C24 | C28 | H11 | 125.9° | 122.6° |
| C24 | S25 | C26 | 107.8° | 91.0° |
| C27 | C26 | S25 | 108.1° | 109.7° |
| C26 | C27 | C28 | 108.1° | 115.1° |
| C27 | C26 | H9 | 126.0° | 125.2° |
| C26 | C27 | H10 | 125.9° | 122.4° |
| S25 | C26 | H9 | 126.0° | 125.1° |
| C28 | C27 | H10 | 126.0° | 122.4° |
| C27 | C28 | H11 | 125.8° | 122.6° |
| C29 | C30 | N31 | 119.8° | 121.5° |
| C30 | C29 | H12 | 120.1° | 120.2° |
| C29 | C30 | H13 | 120.1° | 119.3° |
| C30 | N31 | C32 | 120.1° | 121.9° |
| N31 | C30 | H13 | 120.1° | 119.2° |
| N19 | C32 | N31 | 131.8° | 133.7° |
| O02 | P01 | O03 | 109.3° | 109.5° |
| O02 | P01 | O04 | 108.9° | 109.5° |
| O02 | P01 | O13 | 109.4° | 109.5° |
| O03 | P01 | O04 | 110.0° | 109.5° |
| O03 | P01 | O13 | 109.1° | 109.4° |
| P01 | O03 | H14 | 109.5° | 114.0° |
| P01 | O04 | P05 | 126.2° | 134.0° |
| O04 | P01 | O13 | 110.2° | 109.5° |
| O04 | P05 | O06 | 110.7° | 109.4° |
| O04 | P05 | O07 | 108.9° | 109.5° |
| O04 | P05 | O08 | 109.8° | 109.5° |
| O06 | P05 | O07 | 109.3° | 109.5° |
| O06 | P05 | O08 | 109.1° | 109.4° |
| O07 | P05 | O08 | 109.1° | 109.5° |
| P05 | O07 | H15 | 109.5° | 113.9° |
| P05 | O08 | P09 | 123.9° | 134.0° |
| O08 | P09 | O10 | 109.7° | 109.4° |
| O08 | P09 | O11 | 109.4° | 109.5° |
| O08 | P09 | O12 | 109.7° | 109.5° |
| O10 | P09 | O11 | 109.3° | 109.5° |
| O10 | P09 | O12 | 109.2° | 109.4° |
| O11 | P09 | O12 | 109.6° | 109.5° |
| P09 | O11 | H16 | 109.5° | 114.0° |
| P09 | O12 | H17 | 109.5° | 114.0° |
| H1 | C14 | H2 | 109.5° | 109.4° |
| H6 | C18 | O33 | 107.2° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | O13 | H1 | 120.3° | 120.0° |
| C15 | C14 | O13 | H2 | 120.3° | 120.0° |
| C14 | C15 | C16 | O33 | 117.2° | 118.9° |
| C14 | C15 | C16 | H3 | 120.6° | 122.2° |
| C14 | C15 | O33 | H3 | 125.1° | 122.3° |
| C14 | C15 | C16 | C17 | 73.9° | 142.8° |
| C14 | C15 | C16 | O35 | 169.4° | 98.6° |
| C15 | C14 | O13 | P01 | 163.2° | 180.0° |
| C15 | C14 | H1 | H2 | 119.0° | 120.0° |
| C14 | C15 | C16 | H4 | 42.4° | 24.2° |
| C14 | C15 | O33 | C18 | 85.9° | 159.3° |
| O13 | C14 | C15 | C16 | 170.4° | 175.0° |
| O13 | C14 | C15 | O33 | 58.5° | 69.6° |
| C14 | O13 | P01 | O02 | 143.3° | 55.0° |
| C14 | O13 | P01 | O03 | 97.2° | 65.0° |
| C14 | O13 | P01 | O04 | 23.7° | 175.0° |
| O13 | C14 | H1 | H2 | 119.1° | 120.0° |
| O13 | C14 | C15 | H3 | 68.9° | 52.8° |
| C16 | C15 | O33 | H3 | 119.5° | 118.8° |
| C15 | C16 | C17 | O35 | 116.7° | 118.6° |
| C15 | C16 | C17 | H4 | 116.6° | 118.6° |
| C15 | C16 | O35 | H4 | 125.0° | 122.7° |
| C15 | C16 | C17 | C18 | 41.1° | 0.0° |
| C15 | C16 | C17 | O34 | 160.3° | 118.6° |
| C16 | C15 | C14 | H1 | 69.3° | 55.0° |
| C16 | C15 | C14 | H2 | 50.1° | 65.0° |
| C15 | C16 | C17 | H5 | 79.4° | 118.6° |
| C15 | C16 | O35 | H20 | 180.0° | 180.0° |
| C16 | C15 | O33 | C18 | 29.5° | 40.5° |
| O33 | C15 | C16 | C17 | 43.3° | 23.9° |
| O33 | C15 | C16 | O35 | 73.4° | 142.6° |
| C15 | O33 | C18 | C17 | 3.8° | 40.5° |
| C15 | O33 | C18 | N19 | 117.0° | 159.3° |
| O33 | C15 | C14 | H1 | 178.8° | 170.4° |
| O33 | C15 | C14 | H2 | 61.8° | 50.4° |
| O33 | C15 | C16 | H4 | 159.6° | 94.7° |
| C15 | O33 | C18 | H6 | 124.5° | 78.4° |
| C17 | C16 | O35 | H4 | 124.5° | 122.7° |
| C16 | C17 | C18 | O34 | 118.3° | 118.7° |
| C16 | C17 | C18 | H5 | 117.5° | 118.6° |
| C16 | C17 | O34 | H5 | 119.7° | 122.7° |
| C16 | C17 | C18 | N19 | 142.3° | 142.8° |
| C17 | C16 | C15 | H3 | 165.5° | 95.0° |
| C16 | C17 | C18 | H6 | 93.7° | 94.9° |
| C16 | C17 | O34 | H19 | 180.0° | 61.5° |
| C17 | C16 | O35 | H20 | 69.5° | 65.4° |
| C16 | C17 | C18 | O33 | 23.7° | 24.0° |
| O35 | C16 | C17 | C18 | 75.6° | 118.6° |
| O35 | C16 | C17 | O34 | 43.6° | 0.0° |
| O35 | C16 | C15 | H3 | 48.7° | 23.7° |
| O35 | C16 | C17 | H5 | 163.9° | 122.7° |
| C18 | C17 | O34 | H5 | 126.0° | 122.7° |
| C17 | C18 | N19 | H6 | 125.5° | 122.3° |
| C17 | C18 | N19 | O33 | 117.6° | 115.4° |
| C17 | C18 | N19 | C20 | 118.8° | 94.9° |
| C17 | C18 | N19 | C32 | 61.7° | 85.0° |
| C18 | C17 | C16 | H4 | 157.7° | 118.6° |
| C17 | C18 | H6 | O33 | 117.2° | 115.4° |
| C18 | C17 | O34 | H19 | 65.7° | 176.1° |
| O34 | C17 | C18 | N19 | 99.4° | 98.5° |
| O34 | C17 | C16 | H4 | 83.1° | 122.8° |
| O34 | C17 | C18 | H6 | 24.6° | 23.7° |
| O34 | C17 | C18 | O33 | 142.0° | 142.6° |
| C18 | N19 | C20 | C32 | 179.7° | 180.0° |
| C18 | N19 | C20 | N21 | 179.9° | 180.0° |
| C18 | N19 | C32 | C22 | 179.9° | 180.0° |
| C18 | N19 | C32 | N31 | 0.3° | 0.0° |
| N19 | C18 | C17 | H5 | 24.8° | 24.2° |
| N19 | C18 | H6 | O33 | 117.7° | 122.3° |
| C18 | N19 | C20 | H8 | 0.1° | 0.4° |
| N19 | C20 | N21 | H8 | 180.0° | 179.7° |
| C20 | N19 | C32 | C22 | 0.2° | 0.0° |
| N19 | C20 | N21 | C22 | 0.2° | 0.0° |
| C20 | N19 | C32 | N31 | 179.9° | 179.9° |
| C20 | N19 | C18 | H6 | 115.8° | 142.8° |
| C20 | N19 | C18 | O33 | 1.1° | 20.5° |
| C20 | N21 | C22 | C23 | 179.9° | 179.9° |
| C20 | N21 | C22 | C32 | 0.0° | 0.0° |
| N21 | C20 | N19 | C32 | 0.2° | 0.0° |
| C23 | C22 | C32 | N21 | 179.9° | 179.9° |
| C22 | C23 | C24 | C29 | 179.9° | 180.0° |
| C22 | C23 | C24 | C28 | 21.0° | 130.0° |
| C22 | C23 | C24 | S25 | 159.0° | 50.3° |
| C22 | C23 | C29 | C30 | 0.1° | 0.0° |
| C23 | C22 | C32 | N19 | 179.9° | 179.9° |
| C23 | C22 | C32 | N31 | 0.1° | 0.0° |
| C22 | C23 | C29 | H12 | 179.9° | 179.9° |
| C32 | C22 | C23 | C24 | 180.0° | 180.0° |
| C32 | C22 | C23 | C29 | 0.1° | 0.0° |
| C22 | C32 | N31 | C30 | 0.1° | 0.0° |
| C22 | C32 | N19 | N31 | 179.8° | 179.9° |
| N21 | C22 | C23 | C24 | 0.1° | 0.1° |
| N21 | C22 | C23 | C29 | 180.0° | 179.9° |
| N21 | C22 | C32 | N19 | 0.1° | 0.0° |
| N21 | C22 | C32 | N31 | 180.0° | 179.9° |
| C22 | N21 | C20 | H8 | 179.9° | 179.7° |
| C23 | C24 | C28 | S25 | 179.9° | 179.7° |
| C23 | C24 | S25 | C26 | 179.9° | 180.0° |
| C23 | C24 | C28 | C27 | 179.9° | 180.0° |
| C24 | C23 | C29 | C30 | 180.0° | 180.0° |
| C23 | C24 | C28 | H11 | 0.1° | 0.0° |
| C24 | C23 | C29 | H12 | 0.0° | 0.0° |
| C29 | C23 | C24 | C28 | 159.1° | 50.0° |
| C29 | C23 | C24 | S25 | 21.0° | 129.7° |
| C23 | C29 | C30 | H12 | 180.0° | 180.0° |
| C23 | C29 | C30 | N31 | 0.1° | 0.0° |
| C23 | C29 | C30 | H13 | 179.9° | 180.0° |
| C24 | C28 | C27 | C26 | 0.0° | 0.1° |
| C28 | C24 | S25 | C26 | 0.0° | 0.3° |
| C24 | C28 | C27 | H11 | 180.0° | 180.0° |
| C24 | C28 | C27 | H10 | 180.0° | 179.8° |
| C24 | S25 | C26 | C27 | 0.0° | 0.2° |
| S25 | C24 | C28 | C27 | 0.0° | 0.2° |
| C24 | S25 | C26 | H9 | 180.0° | 179.9° |
| S25 | C24 | C28 | H11 | 180.0° | 179.7° |
| C27 | C26 | S25 | H9 | 180.0° | 179.9° |
| C26 | C27 | C28 | H10 | 180.0° | 179.9° |
| C26 | C27 | C28 | H11 | 180.0° | 179.9° |
| S25 | C26 | C27 | C28 | 0.0° | 0.1° |
| S25 | C26 | C27 | H10 | 180.0° | 180.0° |
| C28 | C27 | C26 | H9 | 180.0° | 180.0° |
| C29 | C30 | N31 | H13 | 180.0° | 180.0° |
| C29 | C30 | N31 | C32 | 0.1° | 0.0° |
| C30 | N31 | C32 | N19 | 179.9° | 179.9° |
| N31 | C30 | C29 | H12 | 179.9° | 179.9° |
| C32 | N19 | C18 | H6 | 63.8° | 37.3° |
| C32 | N19 | C20 | H8 | 179.8° | 179.7° |
| C32 | N19 | C18 | O33 | 179.3° | 159.6° |
| C32 | N31 | C30 | H13 | 179.9° | 180.0° |
| O02 | P01 | O03 | O04 | 119.4° | 120.0° |
| O02 | P01 | O03 | O13 | 119.5° | 120.0° |
| O02 | P01 | O04 | O13 | 120.0° | 120.0° |
| O02 | P01 | O04 | P05 | 149.6° | 45.0° |
| O02 | P01 | O03 | H14 | 0.0° | 180.0° |
| O03 | P01 | O04 | O13 | 120.4° | 120.0° |
| O03 | P01 | O04 | P05 | 30.0° | 75.0° |
| P01 | O04 | P05 | O06 | 32.7° | 40.0° |
| P01 | O04 | P05 | O07 | 152.8° | 80.0° |
| P01 | O04 | P05 | O08 | 87.8° | 160.0° |
| O04 | P01 | O03 | H14 | 119.4° | 60.0° |
| O04 | P05 | O06 | O07 | 119.9° | 120.0° |
| O04 | P05 | O06 | O08 | 120.9° | 120.0° |
| O04 | P05 | O07 | O08 | 119.8° | 120.0° |
| O04 | P05 | O08 | P09 | 67.9° | 165.0° |
| P05 | O04 | P01 | O13 | 90.4° | 165.1° |
| O04 | P05 | O07 | H15 | 121.0° | 60.1° |
| O06 | P05 | O07 | O08 | 119.2° | 120.0° |
| O06 | P05 | O08 | P09 | 53.5° | 45.1° |
| O06 | P05 | O07 | H15 | 0.0° | 180.0° |
| O07 | P05 | O08 | P09 | 172.9° | 74.9° |
| P05 | O08 | P09 | O10 | 73.6° | 40.1° |
| P05 | O08 | P09 | O11 | 166.5° | 79.9° |
| P05 | O08 | P09 | O12 | 46.3° | 160.0° |
| O08 | P05 | O07 | H15 | 119.2° | 60.0° |
| O08 | P09 | O10 | O11 | 119.9° | 120.0° |
| O08 | P09 | O10 | O12 | 120.3° | 120.0° |
| O08 | P09 | O11 | O12 | 120.3° | 120.0° |
| O08 | P09 | O11 | H16 | 120.1° | 60.0° |
| O08 | P09 | O12 | H17 | 120.3° | 180.0° |
| O10 | P09 | O11 | O12 | 119.6° | 120.0° |
| O10 | P09 | O11 | H16 | 0.0° | 180.0° |
| O10 | P09 | O12 | H17 | 0.0° | 60.0° |
| O11 | P09 | O12 | H17 | 119.7° | 59.9° |
| O12 | P09 | O11 | H16 | 119.6° | 60.0° |
| P01 | O13 | C14 | H1 | 42.9° | 59.9° |
| P01 | O13 | C14 | H2 | 76.6° | 60.0° |
| O13 | P01 | O03 | H14 | 119.6° | 60.0° |
| H1 | C14 | C15 | H3 | 51.4° | 67.2° |
| H2 | C14 | C15 | H3 | 170.8° | 172.8° |
| H3 | C15 | C16 | H4 | 78.2° | 146.4° |
| H3 | C15 | O33 | C18 | 149.0° | 78.4° |
| H4 | C16 | C17 | H5 | 37.2° | 0.0° |
| H4 | C16 | O35 | H20 | 55.0° | 57.3° |
| H5 | C17 | C18 | H6 | 148.7° | 146.4° |
| H5 | C17 | O34 | H19 | 60.3° | 61.2° |
| H5 | C17 | C18 | O33 | 93.9° | 94.7° |
| H9 | C26 | C27 | H10 | 0.0° | 0.1° |
| H10 | C27 | C28 | H11 | 0.0° | 0.2° |
| H12 | C29 | C30 | H13 | 0.1° | 0.0° |
