QXD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | P06 | sing | 1.61Å | 1.52Å | |
| P06 | O09 | sing | 1.61Å | 1.51Å | |
| P06 | O05 | sing | 1.61Å | 1.79Å | |
| O05 | C04 | sing | 1.43Å | 1.37Å | |
| C04 | C02 | sing | 1.53Å | 1.62Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C02 | C10 | sing | 1.53Å | 1.56Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| O11 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C12 | sing | 1.51Å | 1.59Å | |
| O31 | C30 | sing | 1.44Å | 1.49Å | |
| O31 | C32 | sing | 1.44Å | 1.33Å | |
| O18 | C17 | doub | 1.21Å | 1.21Å | |
| C12 | N14 | sing | 1.35Å | 1.46Å | |
| C12 | O13 | doub | 1.21Å | 1.20Å | |
| N41 | C40 | doub | 1.32Å | 1.37Å | Aromatic |
| N41 | C42 | sing | 1.33Å | 1.39Å | Aromatic |
| C40 | N39 | sing | 1.32Å | 1.37Å | Aromatic |
| C29 | C30 | sing | 1.53Å | 1.55Å | |
| C29 | N28 | sing | 1.47Å | 1.47Å | |
| C30 | C45 | sing | 1.54Å | 1.55Å | |
| N28 | S25 | sing | 1.66Å | 1.67Å | |
| N14 | C15 | sing | 1.46Å | 1.46Å | |
| C32 | N33 | sing | 1.47Å | 1.51Å | |
| C32 | C43 | sing | 1.55Å | 1.59Å | |
| N19 | C17 | sing | 1.35Å | 1.44Å | |
| N19 | C20 | sing | 1.46Å | 1.49Å | |
| C17 | C16 | sing | 1.51Å | 1.57Å | |
| O44 | C43 | sing | 1.43Å | 1.41Å | |
| N39 | C37 | doub | 1.33Å | 1.36Å | Aromatic |
| C42 | N33 | sing | 1.37Å | 1.42Å | Aromatic |
| C42 | C36 | doub | 1.40Å | 1.44Å | Aromatic |
| N33 | C34 | sing | 1.36Å | 1.41Å | Aromatic |
| C43 | C45 | sing | 1.55Å | 1.53Å | |
| C45 | O46 | sing | 1.43Å | 1.44Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C37 | C36 | sing | 1.41Å | 1.43Å | Aromatic |
| C37 | N38 | sing | 1.38Å | 1.42Å | |
| O26 | S25 | doub | 1.42Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.59Å | |
| C36 | N35 | sing | 1.36Å | 1.40Å | Aromatic |
| S25 | O27 | doub | 1.42Å | 1.43Å | |
| S25 | C24 | sing | 1.81Å | 1.77Å | |
| C34 | N35 | doub | 1.30Å | 1.34Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C21 | S22 | sing | 1.81Å | 1.87Å | |
| S22 | C23 | sing | 1.81Å | 1.91Å | |
| C23 | C47 | sing | 1.51Å | 1.54Å | |
| C53 | C47 | doub | 1.38Å | 1.41Å | Aromatic |
| C53 | C51 | sing | 1.39Å | 1.39Å | Aromatic |
| C47 | C48 | sing | 1.38Å | 1.41Å | Aromatic |
| O52 | C51 | sing | 1.36Å | 1.39Å | |
| C51 | C50 | doub | 1.39Å | 1.40Å | Aromatic |
| C48 | C49 | doub | 1.38Å | 1.40Å | Aromatic |
| C50 | C49 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N19 | H17 | sing | 0.97Å | 1.00Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C40 | H22 | sing | 1.08Å | 1.08Å | |
| C01 | H23 | sing | 1.09Å | 1.10Å | |
| C01 | H24 | sing | 1.09Å | 1.10Å | |
| C01 | H25 | sing | 1.09Å | 1.10Å | |
| C32 | H26 | sing | 1.09Å | 1.10Å | |
| C34 | H27 | sing | 1.08Å | 1.08Å | |
| C43 | H28 | sing | 1.09Å | 1.10Å | |
| C45 | H29 | sing | 1.09Å | 1.10Å | |
| C48 | H30 | sing | 1.08Å | 1.08Å | |
| C49 | H31 | sing | 1.08Å | 1.08Å | |
| C50 | H32 | sing | 1.08Å | 1.08Å | |
| C53 | H33 | sing | 1.08Å | 1.08Å | |
| N14 | H34 | sing | 0.97Å | 1.00Å | |
| N28 | H35 | sing | 0.97Å | 1.00Å | |
| N38 | H36 | sing | 0.97Å | 1.00Å | |
| N38 | H37 | sing | 0.97Å | 1.00Å | |
| O08 | H38 | sing | 0.97Å | 0.95Å | |
| O09 | H39 | sing | 0.97Å | 0.95Å | |
| O11 | H40 | sing | 0.97Å | 0.95Å | |
| O44 | H41 | sing | 0.97Å | 0.95Å | |
| O46 | H42 | sing | 0.97Å | 0.95Å | |
| O52 | H43 | sing | 0.97Å | 0.95Å | |
| P06 | O1 | doub | 1.48Å | 1.59Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | P06 | O09 | 118.5° | 109.5° |
| O08 | P06 | O05 | 105.0° | 109.5° |
| P06 | O08 | H38 | 109.5° | 114.0° |
| O08 | P06 | O1 | 110.0° | 109.5° |
| O09 | P06 | O05 | 103.1° | 109.4° |
| P06 | O09 | H39 | 109.5° | 114.0° |
| O09 | P06 | O1 | 110.0° | 109.4° |
| P06 | O05 | C04 | 123.9° | 123.0° |
| O05 | P06 | O1 | 109.7° | 109.5° |
| O05 | C04 | C02 | 110.1° | 109.4° |
| O05 | C04 | H13 | 109.3° | 109.5° |
| O05 | C04 | H14 | 109.3° | 109.5° |
| C04 | C02 | C01 | 107.3° | 109.5° |
| C04 | C02 | C10 | 107.9° | 109.4° |
| C04 | C02 | C03 | 108.1° | 109.5° |
| C02 | C04 | H13 | 109.3° | 109.5° |
| C02 | C04 | H14 | 109.3° | 109.5° |
| C01 | C02 | C10 | 109.4° | 109.5° |
| C01 | C02 | C03 | 110.0° | 109.5° |
| C02 | C01 | H23 | 109.5° | 109.4° |
| C02 | C01 | H24 | 109.5° | 109.5° |
| C02 | C01 | H25 | 109.4° | 109.5° |
| C10 | C02 | C03 | 113.9° | 109.4° |
| C02 | C10 | O11 | 113.6° | 109.5° |
| C02 | C10 | C12 | 117.2° | 109.5° |
| C02 | C10 | H1 | 106.8° | 109.5° |
| C02 | C03 | H10 | 109.5° | 109.5° |
| C02 | C03 | H11 | 109.4° | 109.5° |
| C02 | C03 | H12 | 109.5° | 109.4° |
| O11 | C10 | C12 | 103.8° | 109.5° |
| O11 | C10 | H1 | 108.5° | 109.5° |
| C10 | O11 | H40 | 109.5° | 114.0° |
| C10 | C12 | N14 | 119.2° | 120.0° |
| C10 | C12 | O13 | 123.1° | 120.0° |
| C12 | C10 | H1 | 106.5° | 109.5° |
| C30 | O31 | C32 | 112.1° | 105.3° |
| O31 | C30 | C29 | 107.2° | 110.4° |
| O31 | C30 | C45 | 102.7° | 104.8° |
| O31 | C30 | H21 | 110.5° | 110.5° |
| O31 | C32 | N33 | 109.5° | 110.4° |
| O31 | C32 | C43 | 110.3° | 104.8° |
| O31 | C32 | H26 | 109.8° | 110.4° |
| O18 | C17 | N19 | 118.1° | 120.0° |
| O18 | C17 | C16 | 120.2° | 120.0° |
| N14 | C12 | O13 | 117.7° | 120.0° |
| C12 | N14 | C15 | 123.1° | 120.0° |
| C12 | N14 | H34 | 118.5° | 120.0° |
| C40 | N41 | C42 | 112.4° | 120.6° |
| N41 | C40 | N39 | 130.4° | 122.5° |
| N41 | C40 | H22 | 114.8° | 118.7° |
| N41 | C42 | N33 | 129.5° | 134.9° |
| N41 | C42 | C36 | 122.9° | 119.1° |
| C40 | N39 | C37 | 116.0° | 121.1° |
| N39 | C40 | H22 | 114.8° | 118.8° |
| C30 | C29 | N28 | 121.0° | 109.4° |
| C29 | C30 | C45 | 116.8° | 110.4° |
| C30 | C29 | H19 | 106.5° | 109.5° |
| C30 | C29 | H20 | 106.5° | 109.4° |
| C29 | C30 | H21 | 109.6° | 110.3° |
| C29 | N28 | S25 | 127.0° | 120.0° |
| N28 | C29 | H19 | 106.5° | 109.5° |
| N28 | C29 | H20 | 106.5° | 109.5° |
| C29 | N28 | H35 | 104.9° | 120.0° |
| C30 | C45 | C43 | 106.4° | 104.1° |
| C30 | C45 | O46 | 108.8° | 110.5° |
| C45 | C30 | H21 | 109.6° | 110.4° |
| C30 | C45 | H29 | 110.6° | 110.5° |
| N28 | S25 | O26 | 108.4° | 104.3° |
| N28 | S25 | O27 | 107.9° | 104.3° |
| N28 | S25 | C24 | 111.8° | 104.5° |
| S25 | N28 | H35 | 104.9° | 120.0° |
| N14 | C15 | C16 | 112.2° | 109.5° |
| N14 | C15 | H2 | 108.8° | 109.5° |
| N14 | C15 | H3 | 108.8° | 109.5° |
| C15 | N14 | H34 | 118.4° | 120.0° |
| N33 | C32 | C43 | 113.4° | 110.3° |
| C32 | N33 | C42 | 130.2° | 126.3° |
| C32 | N33 | C34 | 126.6° | 126.3° |
| N33 | C32 | H26 | 107.4° | 110.4° |
| C32 | C43 | O44 | 108.0° | 110.5° |
| C32 | C43 | C45 | 97.7° | 104.0° |
| C43 | C32 | H26 | 106.5° | 110.4° |
| C32 | C43 | H28 | 113.7° | 110.5° |
| C17 | N19 | C20 | 123.2° | 120.0° |
| N19 | C17 | C16 | 121.7° | 120.0° |
| C17 | N19 | H17 | 118.4° | 120.0° |
| N19 | C20 | C21 | 116.8° | 109.5° |
| N19 | C20 | H4 | 107.6° | 109.5° |
| N19 | C20 | H5 | 107.6° | 109.5° |
| C20 | N19 | H17 | 118.4° | 120.0° |
| C17 | C16 | C15 | 117.7° | 109.5° |
| C17 | C16 | H15 | 107.4° | 109.5° |
| C17 | C16 | H16 | 107.4° | 109.5° |
| O44 | C43 | C45 | 103.5° | 110.5° |
| O44 | C43 | H28 | 117.0° | 110.6° |
| C43 | O44 | H41 | 109.5° | 114.0° |
| N39 | C37 | C36 | 120.6° | 118.4° |
| N39 | C37 | N38 | 115.8° | 120.7° |
| N33 | C42 | C36 | 107.6° | 106.0° |
| C42 | N33 | C34 | 103.2° | 107.4° |
| C42 | C36 | C37 | 117.6° | 118.2° |
| C42 | C36 | N35 | 108.8° | 107.2° |
| N33 | C34 | N35 | 114.9° | 110.0° |
| N33 | C34 | H27 | 122.6° | 125.0° |
| C43 | C45 | O46 | 107.5° | 110.5° |
| C45 | C43 | H28 | 114.7° | 110.5° |
| C43 | C45 | H29 | 111.0° | 110.5° |
| O46 | C45 | H29 | 112.4° | 110.6° |
| C45 | O46 | H42 | 109.5° | 114.0° |
| C20 | C21 | S22 | 113.5° | 109.5° |
| C21 | C20 | H4 | 107.6° | 109.5° |
| C21 | C20 | H5 | 107.6° | 109.4° |
| C20 | C21 | H6 | 108.5° | 109.4° |
| C20 | C21 | H7 | 108.5° | 109.5° |
| C36 | C37 | N38 | 123.5° | 120.8° |
| C37 | C36 | N35 | 133.6° | 134.6° |
| C37 | N38 | H36 | 109.5° | 120.0° |
| C37 | N38 | H37 | 109.5° | 120.0° |
| O26 | S25 | O27 | 109.7° | 121.0° |
| O26 | S25 | C24 | 108.2° | 110.6° |
| C16 | C15 | H2 | 108.8° | 109.5° |
| C16 | C15 | H3 | 108.8° | 109.4° |
| C15 | C16 | H15 | 107.4° | 109.4° |
| C15 | C16 | H16 | 107.4° | 109.5° |
| C36 | N35 | C34 | 105.6° | 109.4° |
| O27 | S25 | C24 | 110.8° | 110.5° |
| S25 | C24 | C23 | 119.1° | 109.5° |
| S25 | C24 | H8 | 107.0° | 109.5° |
| S25 | C24 | H9 | 107.0° | 109.5° |
| N35 | C34 | H27 | 122.6° | 125.0° |
| C24 | C23 | S22 | 112.0° | 109.4° |
| C24 | C23 | C47 | 118.4° | 109.5° |
| C23 | C24 | H8 | 107.0° | 109.5° |
| C23 | C24 | H9 | 107.0° | 109.4° |
| C24 | C23 | H18 | 106.6° | 109.5° |
| C21 | S22 | C23 | 115.2° | 103.0° |
| S22 | C21 | H6 | 108.5° | 109.5° |
| S22 | C21 | H7 | 108.4° | 109.5° |
| S22 | C23 | C47 | 108.6° | 109.5° |
| S22 | C23 | H18 | 103.4° | 109.4° |
| C23 | C47 | C53 | 120.8° | 120.0° |
| C23 | C47 | C48 | 123.8° | 120.0° |
| C47 | C23 | H18 | 106.6° | 109.5° |
| C47 | C53 | C51 | 121.9° | 119.9° |
| C53 | C47 | C48 | 115.4° | 120.0° |
| C47 | C53 | H33 | 119.0° | 120.0° |
| C53 | C51 | O52 | 122.7° | 120.1° |
| C53 | C51 | C50 | 122.4° | 119.9° |
| C51 | C53 | H33 | 119.1° | 120.1° |
| C47 | C48 | C49 | 122.2° | 120.1° |
| C47 | C48 | H30 | 118.9° | 119.9° |
| O52 | C51 | C50 | 114.9° | 120.0° |
| C51 | O52 | H43 | 109.5° | 114.0° |
| C51 | C50 | C49 | 116.1° | 119.9° |
| C51 | C50 | H32 | 121.9° | 120.0° |
| C48 | C49 | C50 | 121.9° | 120.1° |
| C49 | C48 | H30 | 118.9° | 120.0° |
| C48 | C49 | H31 | 119.0° | 119.9° |
| C50 | C49 | H31 | 119.0° | 120.0° |
| C49 | C50 | H32 | 121.9° | 120.0° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.4° |
| H10 | C03 | H11 | 109.5° | 109.5° |
| H10 | C03 | H12 | 109.5° | 109.5° |
| H11 | C03 | H12 | 109.5° | 109.4° |
| H13 | C04 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.5° | 109.5° |
| H23 | C01 | H24 | 109.5° | 109.5° |
| H23 | C01 | H25 | 109.5° | 109.5° |
| H24 | C01 | H25 | 109.5° | 109.5° |
| H36 | N38 | H37 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | P06 | O09 | O05 | 115.3° | 120.0° |
| O08 | P06 | O09 | O1 | 127.7° | 120.0° |
| O08 | P06 | O05 | O1 | 118.1° | 120.0° |
| O08 | P06 | O05 | C04 | 153.4° | 175.0° |
| O08 | P06 | O09 | H39 | 127.7° | 60.0° |
| O09 | P06 | O05 | O1 | 117.1° | 120.0° |
| O09 | P06 | O05 | C04 | 81.8° | 65.0° |
| O09 | P06 | O08 | H38 | 127.7° | 60.0° |
| P06 | O05 | C04 | C02 | 131.6° | 180.0° |
| P06 | O05 | C04 | H13 | 108.3° | 60.0° |
| P06 | O05 | C04 | H14 | 11.4° | 60.0° |
| O05 | P06 | O08 | H38 | 118.0° | 179.9° |
| O05 | P06 | O09 | H39 | 117.0° | 60.0° |
| O05 | C04 | C02 | H13 | 120.1° | 120.0° |
| O05 | C04 | C02 | H14 | 120.1° | 120.0° |
| O05 | C04 | C02 | C01 | 88.6° | 60.0° |
| O05 | C04 | C02 | C10 | 29.3° | 180.0° |
| O05 | C04 | C02 | C03 | 152.9° | 60.0° |
| O05 | C04 | H13 | H14 | 119.7° | 120.0° |
| C04 | O05 | P06 | O1 | 35.3° | 55.0° |
| C04 | C02 | C01 | C10 | 116.9° | 120.0° |
| C04 | C02 | C01 | C03 | 117.3° | 120.0° |
| C04 | C02 | C10 | C03 | 120.0° | 120.0° |
| C04 | C02 | C10 | O11 | 55.8° | 65.8° |
| C04 | C02 | C10 | C12 | 177.0° | 54.3° |
| C04 | C02 | C10 | H1 | 63.8° | 174.3° |
| C04 | C02 | C03 | H10 | 180.0° | 173.5° |
| C04 | C02 | C03 | H11 | 60.0° | 53.5° |
| C04 | C02 | C03 | H12 | 60.0° | 66.4° |
| C02 | C04 | H13 | H14 | 119.7° | 120.0° |
| C04 | C02 | C01 | H23 | 180.0° | 176.6° |
| C04 | C02 | C01 | H24 | 60.0° | 56.6° |
| C04 | C02 | C01 | H25 | 60.0° | 63.4° |
| C01 | C02 | C10 | C03 | 123.5° | 120.0° |
| C01 | C02 | C10 | O11 | 172.3° | 54.2° |
| C01 | C02 | C10 | C12 | 66.5° | 174.3° |
| C01 | C02 | C10 | H1 | 52.7° | 65.7° |
| C01 | C02 | C03 | H10 | 63.1° | 66.4° |
| C01 | C02 | C03 | H11 | 176.9° | 173.6° |
| C01 | C02 | C03 | H12 | 56.9° | 53.6° |
| C01 | C02 | C04 | H13 | 151.3° | 180.0° |
| C01 | C02 | C04 | H14 | 31.5° | 59.9° |
| C02 | C01 | H23 | H24 | 120.0° | 120.0° |
| C02 | C01 | H23 | H25 | 120.0° | 120.0° |
| C02 | C01 | H24 | H25 | 119.9° | 120.0° |
| C02 | C10 | O11 | C12 | 128.4° | 120.0° |
| C02 | C10 | O11 | H1 | 118.6° | 120.0° |
| C02 | C10 | C12 | H1 | 119.3° | 120.0° |
| C02 | C10 | C12 | N14 | 141.8° | 68.1° |
| C02 | C10 | C12 | O13 | 39.1° | 111.9° |
| C10 | C02 | C03 | H10 | 60.1° | 53.6° |
| C10 | C02 | C03 | H11 | 59.9° | 66.4° |
| C10 | C02 | C03 | H12 | 179.9° | 173.7° |
| C10 | C02 | C04 | H13 | 90.8° | 60.0° |
| C10 | C02 | C04 | H14 | 149.4° | 60.1° |
| C10 | C02 | C01 | H23 | 63.1° | 63.4° |
| C10 | C02 | C01 | H24 | 176.8° | 176.6° |
| C10 | C02 | C01 | H25 | 56.9° | 56.5° |
| C02 | C10 | O11 | H40 | 180.0° | 60.0° |
| C03 | C02 | C10 | O11 | 64.2° | 174.3° |
| C03 | C02 | C10 | C12 | 57.0° | 65.7° |
| C03 | C02 | C10 | H1 | 176.2° | 54.3° |
| C02 | C03 | H10 | H11 | 120.0° | 120.0° |
| C02 | C03 | H10 | H12 | 120.0° | 120.0° |
| C02 | C03 | H11 | H12 | 120.0° | 119.9° |
| C03 | C02 | C04 | H13 | 32.8° | 60.0° |
| C03 | C02 | C04 | H14 | 87.0° | 180.0° |
| C03 | C02 | C01 | H23 | 62.7° | 56.6° |
| C03 | C02 | C01 | H24 | 57.4° | 63.4° |
| C03 | C02 | C01 | H25 | 177.3° | 176.5° |
| O11 | C10 | C12 | H1 | 114.5° | 120.0° |
| O11 | C10 | C12 | N14 | 15.6° | 171.9° |
| O11 | C10 | C12 | O13 | 165.3° | 8.1° |
| C10 | C12 | N14 | O13 | 179.1° | 180.0° |
| C10 | C12 | N14 | C15 | 179.0° | 175.6° |
| C10 | C12 | N14 | H34 | 1.0° | 4.4° |
| C12 | C10 | O11 | H40 | 51.6° | 60.0° |
| O31 | C30 | C29 | C45 | 114.5° | 115.4° |
| O31 | C30 | C29 | H21 | 120.0° | 122.4° |
| O31 | C30 | C29 | N28 | 176.5° | 69.7° |
| O31 | C30 | C45 | H21 | 117.5° | 119.0° |
| C30 | O31 | C32 | N33 | 111.2° | 159.3° |
| C30 | O31 | C32 | C43 | 14.2° | 40.6° |
| O31 | C30 | C45 | C43 | 25.8° | 24.0° |
| O31 | C30 | C45 | O46 | 141.3° | 142.6° |
| O31 | C30 | C29 | H19 | 61.9° | 170.3° |
| O31 | C30 | C29 | H20 | 55.0° | 50.3° |
| C30 | O31 | C32 | H26 | 131.2° | 78.4° |
| O31 | C30 | C45 | H29 | 94.8° | 94.7° |
| C32 | O31 | C30 | C29 | 130.6° | 159.4° |
| C32 | O31 | C30 | C45 | 6.9° | 40.5° |
| O31 | C32 | N33 | C43 | 123.6° | 115.4° |
| O31 | C32 | N33 | H26 | 119.1° | 122.4° |
| O31 | C32 | C43 | H26 | 119.0° | 118.9° |
| O31 | C32 | C43 | O44 | 78.1° | 142.6° |
| O31 | C32 | N33 | C42 | 98.5° | 156.7° |
| O31 | C32 | N33 | C34 | 80.8° | 23.5° |
| O31 | C32 | C43 | C45 | 28.8° | 24.0° |
| C32 | O31 | C30 | H21 | 109.9° | 78.3° |
| O31 | C32 | C43 | H28 | 150.2° | 94.6° |
| O18 | C17 | N19 | C16 | 179.7° | 180.0° |
| O18 | C17 | N19 | C20 | 180.0° | 0.0° |
| O18 | C17 | C16 | C15 | 6.4° | 0.0° |
| O18 | C17 | C16 | H15 | 127.5° | 119.9° |
| O18 | C17 | C16 | H16 | 114.8° | 120.0° |
| O18 | C17 | N19 | H17 | 0.0° | 180.0° |
| C12 | N14 | C15 | H34 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 137.4° | 180.0° |
| N14 | C12 | C10 | H1 | 98.8° | 51.8° |
| C12 | N14 | C15 | H2 | 102.2° | 60.0° |
| C12 | N14 | C15 | H3 | 16.9° | 60.0° |
| O13 | C12 | N14 | C15 | 0.1° | 4.4° |
| O13 | C12 | C10 | H1 | 80.2° | 128.1° |
| O13 | C12 | N14 | H34 | 179.9° | 175.5° |
| N41 | C40 | N39 | H22 | 180.0° | 179.9° |
| N41 | C40 | N39 | C37 | 0.1° | 0.1° |
| C40 | N41 | C42 | N33 | 179.9° | 179.9° |
| C40 | N41 | C42 | C36 | 0.0° | 0.0° |
| C42 | N41 | C40 | N39 | 0.0° | 0.1° |
| N41 | C42 | N33 | C32 | 0.5° | 0.2° |
| N41 | C42 | N33 | C36 | 179.9° | 180.0° |
| N41 | C42 | N33 | C34 | 179.9° | 180.0° |
| N41 | C42 | C36 | C37 | 0.0° | 0.0° |
| N41 | C42 | C36 | N35 | 179.7° | 180.0° |
| C42 | N41 | C40 | H22 | 179.9° | 180.0° |
| C40 | N39 | C37 | C36 | 0.1° | 0.1° |
| C40 | N39 | C37 | N38 | 180.0° | 179.9° |
| C30 | C29 | N28 | H19 | 121.6° | 120.0° |
| C30 | C29 | N28 | H20 | 121.6° | 120.0° |
| C29 | C30 | C45 | H21 | 125.4° | 122.2° |
| C30 | C29 | N28 | S25 | 81.0° | 165.0° |
| C29 | C30 | C45 | C43 | 142.8° | 142.8° |
| C29 | C30 | C45 | O46 | 101.7° | 98.5° |
| C30 | C29 | H19 | H20 | 114.8° | 120.0° |
| C29 | C30 | C45 | H29 | 22.2° | 24.2° |
| C30 | C29 | N28 | H35 | 156.7° | 15.0° |
| N28 | C29 | C30 | C45 | 68.9° | 175.0° |
| C29 | N28 | S25 | H35 | 122.3° | 179.9° |
| C29 | N28 | S25 | O26 | 173.5° | 51.1° |
| C29 | N28 | S25 | O27 | 67.7° | 179.0° |
| C29 | N28 | S25 | C24 | 54.3° | 65.0° |
| N28 | C29 | H19 | H20 | 114.8° | 120.0° |
| N28 | C29 | C30 | H21 | 56.5° | 52.7° |
| C30 | C45 | C43 | C32 | 31.6° | 0.0° |
| C30 | C45 | C43 | O44 | 79.1° | 118.7° |
| C30 | C45 | C43 | O46 | 116.4° | 118.7° |
| C30 | C45 | C43 | H29 | 120.4° | 118.7° |
| C30 | C45 | O46 | H29 | 122.8° | 122.7° |
| C45 | C30 | C29 | H19 | 52.7° | 55.0° |
| C45 | C30 | C29 | H20 | 169.5° | 65.0° |
| C30 | C45 | C43 | H28 | 152.3° | 118.6° |
| C30 | C45 | O46 | H42 | 84.1° | 180.0° |
| N28 | S25 | O26 | O27 | 117.7° | 116.8° |
| N28 | S25 | O26 | C24 | 121.4° | 111.8° |
| N28 | S25 | O27 | C24 | 122.7° | 111.8° |
| N28 | S25 | C24 | C23 | 161.8° | 180.0° |
| N28 | S25 | C24 | H8 | 76.8° | 60.0° |
| N28 | S25 | C24 | H9 | 40.4° | 60.0° |
| S25 | N28 | C29 | H19 | 40.6° | 45.0° |
| S25 | N28 | C29 | H20 | 157.5° | 75.0° |
| N14 | C15 | C16 | C17 | 13.8° | 180.0° |
| N14 | C15 | C16 | H2 | 120.4° | 120.0° |
| N14 | C15 | C16 | H3 | 120.4° | 120.0° |
| N14 | C15 | H2 | H3 | 118.7° | 120.0° |
| N14 | C15 | C16 | H15 | 107.4° | 60.0° |
| N14 | C15 | C16 | H16 | 135.0° | 60.0° |
| N33 | C32 | C43 | H26 | 117.8° | 122.3° |
| N33 | C32 | C43 | O44 | 158.7° | 98.5° |
| C32 | N33 | C42 | C34 | 179.5° | 179.8° |
| C32 | N33 | C42 | C36 | 179.7° | 179.8° |
| N33 | C32 | C43 | C45 | 94.4° | 142.8° |
| C32 | N33 | C34 | N35 | 179.4° | 179.8° |
| C32 | N33 | C34 | H27 | 0.6° | 0.3° |
| N33 | C32 | C43 | H28 | 27.0° | 24.2° |
| C32 | C43 | O44 | C45 | 102.9° | 114.6° |
| C32 | C43 | O44 | H28 | 129.9° | 122.7° |
| C43 | C32 | N33 | C42 | 137.9° | 87.9° |
| C43 | C32 | N33 | C34 | 42.8° | 91.8° |
| C32 | C43 | C45 | H28 | 120.6° | 118.6° |
| C32 | C43 | C45 | O46 | 148.0° | 118.7° |
| C32 | C43 | C45 | H29 | 88.8° | 118.7° |
| C32 | C43 | O44 | H41 | 180.0° | 179.9° |
| C17 | N19 | C20 | H17 | 180.0° | 179.9° |
| C17 | N19 | C20 | C21 | 71.6° | 180.0° |
| N19 | C17 | C16 | C15 | 173.9° | 180.0° |
| C17 | N19 | C20 | H4 | 49.4° | 60.0° |
| C17 | N19 | C20 | H5 | 167.3° | 60.0° |
| N19 | C17 | C16 | H15 | 52.8° | 60.0° |
| N19 | C17 | C16 | H16 | 64.9° | 60.0° |
| C20 | N19 | C17 | C16 | 0.3° | 180.0° |
| N19 | C20 | C21 | H4 | 121.1° | 120.0° |
| N19 | C20 | C21 | H5 | 121.1° | 120.0° |
| N19 | C20 | C21 | S22 | 142.1° | 180.0° |
| N19 | C20 | H4 | H5 | 116.7° | 120.0° |
| N19 | C20 | C21 | H6 | 21.5° | 60.0° |
| N19 | C20 | C21 | H7 | 97.4° | 60.0° |
| C17 | C16 | C15 | H15 | 121.2° | 120.0° |
| C17 | C16 | C15 | H16 | 121.2° | 120.0° |
| C17 | C16 | C15 | H2 | 106.6° | 60.0° |
| C17 | C16 | C15 | H3 | 134.2° | 60.0° |
| C17 | C16 | H15 | H16 | 116.3° | 120.0° |
| C16 | C17 | N19 | H17 | 179.7° | 0.1° |
| O44 | C43 | C45 | H28 | 128.6° | 122.7° |
| O44 | C43 | C45 | O46 | 37.3° | 0.0° |
| O44 | C43 | C32 | H26 | 40.9° | 23.7° |
| O44 | C43 | C45 | H29 | 160.5° | 122.7° |
| N39 | C37 | C36 | C42 | 0.1° | 0.0° |
| N39 | C37 | C36 | N38 | 179.9° | 180.0° |
| N39 | C37 | C36 | N35 | 179.5° | 180.0° |
| C37 | N39 | C40 | H22 | 180.0° | 180.0° |
| N39 | C37 | N38 | H36 | 0.0° | 179.9° |
| N39 | C37 | N38 | H37 | 120.0° | 0.0° |
| N33 | C42 | C36 | C37 | 179.8° | 180.0° |
| N33 | C42 | C36 | N35 | 0.5° | 0.0° |
| C42 | N33 | C34 | N35 | 0.1° | 0.0° |
| C42 | N33 | C32 | H26 | 20.6° | 34.4° |
| C42 | N33 | C34 | H27 | 179.9° | 180.0° |
| C36 | C42 | N33 | C34 | 0.2° | 0.0° |
| C42 | C36 | C37 | N35 | 179.6° | 180.0° |
| C42 | C36 | C37 | N38 | 180.0° | 180.0° |
| C42 | C36 | N35 | C34 | 0.5° | 0.0° |
| N33 | C34 | N35 | C36 | 0.4° | 0.0° |
| N33 | C34 | N35 | H27 | 180.0° | 179.9° |
| C34 | N33 | C32 | H26 | 160.1° | 145.9° |
| C43 | C45 | O46 | H29 | 122.4° | 122.6° |
| C43 | C45 | C30 | H21 | 91.7° | 95.0° |
| C45 | C43 | C32 | H26 | 147.8° | 94.9° |
| C45 | C43 | O44 | H41 | 77.1° | 65.3° |
| C43 | C45 | O46 | H42 | 161.1° | 65.3° |
| O46 | C45 | C30 | H21 | 23.8° | 23.7° |
| O46 | C45 | C43 | H28 | 91.3° | 122.7° |
| C20 | C21 | S22 | H6 | 120.6° | 119.9° |
| C20 | C21 | S22 | H7 | 120.6° | 120.0° |
| C20 | C21 | S22 | C23 | 128.8° | 180.0° |
| C21 | C20 | H4 | H5 | 116.7° | 120.0° |
| C20 | C21 | H6 | H7 | 118.2° | 120.0° |
| C21 | C20 | N19 | H17 | 108.4° | 0.0° |
| C37 | C36 | N35 | C34 | 179.8° | 180.0° |
| C36 | C37 | N38 | H36 | 179.9° | 0.1° |
| C36 | C37 | N38 | H37 | 59.9° | 180.0° |
| N38 | C37 | C36 | N35 | 0.4° | 0.0° |
| C37 | N38 | H36 | H37 | 120.0° | 180.0° |
| O26 | S25 | O27 | C24 | 119.4° | 131.5° |
| O26 | S25 | C24 | C23 | 42.6° | 68.3° |
| O26 | S25 | C24 | H8 | 163.9° | 171.6° |
| O26 | S25 | C24 | H9 | 78.8° | 51.7° |
| O26 | S25 | N28 | H35 | 51.2° | 129.0° |
| C16 | C15 | H2 | H3 | 118.8° | 119.9° |
| C15 | C16 | H15 | H16 | 116.3° | 120.0° |
| C16 | C15 | N14 | H34 | 42.6° | 0.0° |
| C36 | N35 | C34 | H27 | 179.6° | 180.0° |
| O27 | S25 | C24 | C23 | 77.8° | 68.4° |
| O27 | S25 | C24 | H8 | 43.6° | 51.7° |
| O27 | S25 | C24 | H9 | 160.9° | 171.6° |
| O27 | S25 | N28 | H35 | 170.0° | 1.1° |
| S25 | C24 | C23 | H8 | 121.4° | 120.1° |
| S25 | C24 | C23 | H9 | 121.4° | 120.0° |
| S25 | C24 | C23 | S22 | 69.3° | 60.0° |
| S25 | C24 | C23 | C47 | 163.1° | 180.0° |
| S25 | C24 | H8 | H9 | 115.7° | 120.0° |
| S25 | C24 | C23 | H18 | 43.0° | 59.9° |
| C24 | S25 | N28 | H35 | 68.0° | 114.9° |
| C24 | C23 | S22 | C21 | 71.5° | 175.0° |
| C24 | C23 | S22 | C47 | 132.6° | 120.0° |
| C24 | C23 | S22 | H18 | 114.4° | 120.0° |
| C24 | C23 | C47 | H18 | 120.0° | 120.0° |
| C24 | C23 | C47 | C53 | 48.2° | 120.3° |
| C24 | C23 | C47 | C48 | 132.0° | 60.0° |
| C23 | C24 | H8 | H9 | 115.6° | 119.9° |
| C21 | S22 | C23 | C47 | 61.1° | 65.0° |
| S22 | C21 | C20 | H4 | 96.9° | 60.0° |
| S22 | C21 | C20 | H5 | 21.0° | 60.0° |
| S22 | C21 | H6 | H7 | 118.1° | 120.0° |
| C21 | S22 | C23 | H18 | 174.1° | 55.0° |
| S22 | C23 | C47 | H18 | 110.8° | 120.0° |
| S22 | C23 | C47 | C53 | 80.9° | 119.7° |
| S22 | C23 | C47 | C48 | 98.8° | 60.0° |
| C23 | S22 | C21 | H6 | 8.2° | 60.0° |
| C23 | S22 | C21 | H7 | 110.6° | 60.0° |
| S22 | C23 | C24 | H8 | 169.3° | 60.1° |
| S22 | C23 | C24 | H9 | 52.0° | 180.0° |
| C23 | C47 | C53 | C48 | 179.8° | 179.7° |
| C23 | C47 | C53 | C51 | 179.9° | 179.8° |
| C23 | C47 | C48 | C49 | 179.8° | 180.0° |
| C47 | C23 | C24 | H8 | 41.7° | 59.9° |
| C47 | C23 | C24 | H9 | 75.6° | 60.0° |
| C23 | C47 | C48 | H30 | 0.2° | 0.1° |
| C23 | C47 | C53 | H33 | 0.1° | 0.0° |
| C47 | C53 | C51 | H33 | 180.0° | 179.8° |
| C47 | C53 | C51 | O52 | 180.0° | 179.7° |
| C47 | C53 | C51 | C50 | 0.1° | 0.4° |
| C53 | C47 | C48 | C49 | 0.0° | 0.3° |
| C53 | C47 | C23 | H18 | 168.2° | 0.2° |
| C53 | C47 | C48 | H30 | 180.0° | 179.8° |
| C51 | C53 | C47 | C48 | 0.1° | 0.5° |
| C53 | C51 | O52 | C50 | 179.9° | 179.9° |
| C53 | C51 | C50 | C49 | 0.3° | 0.2° |
| C53 | C51 | C50 | H32 | 179.7° | 179.8° |
| C53 | C51 | O52 | H43 | 180.0° | 89.8° |
| C47 | C48 | C49 | H30 | 180.0° | 179.9° |
| C47 | C48 | C49 | C50 | 0.2° | 0.1° |
| C48 | C47 | C23 | H18 | 12.0° | 180.0° |
| C47 | C48 | C49 | H31 | 179.8° | 180.0° |
| C48 | C47 | C53 | H33 | 179.9° | 179.7° |
| O52 | C51 | C50 | C49 | 179.8° | 179.9° |
| O52 | C51 | C50 | H32 | 0.2° | 0.1° |
| O52 | C51 | C53 | H33 | 0.0° | 0.1° |
| C51 | C50 | C49 | C48 | 0.3° | 0.0° |
| C51 | C50 | C49 | H32 | 180.0° | 180.0° |
| C51 | C50 | C49 | H31 | 179.7° | 179.9° |
| C50 | C51 | C53 | H33 | 179.9° | 179.8° |
| C50 | C51 | O52 | H43 | 0.1° | 90.1° |
| C48 | C49 | C50 | H31 | 180.0° | 180.0° |
| C48 | C49 | C50 | H32 | 179.7° | 180.0° |
| C50 | C49 | C48 | H30 | 179.8° | 180.0° |
| H1 | C10 | O11 | H40 | 61.4° | 180.0° |
| H2 | C15 | C16 | H15 | 132.2° | 60.0° |
| H2 | C15 | C16 | H16 | 14.6° | 180.0° |
| H2 | C15 | N14 | H34 | 77.8° | 120.1° |
| H3 | C15 | C16 | H15 | 13.0° | NaN° |
| H3 | C15 | C16 | H16 | 104.6° | 60.0° |
| H3 | C15 | N14 | H34 | 163.1° | 119.9° |
| H4 | C20 | C21 | H6 | 142.5° | 60.0° |
| H4 | C20 | C21 | H7 | 23.7° | 180.0° |
| H4 | C20 | N19 | H17 | 130.6° | 120.0° |
| H5 | C20 | C21 | H6 | 99.6° | 180.0° |
| H5 | C20 | C21 | H7 | 141.6° | 60.0° |
| H5 | C20 | N19 | H17 | 12.7° | 120.0° |
| H8 | C24 | C23 | H18 | 78.3° | NaN° |
| H9 | C24 | C23 | H18 | 164.4° | 60.1° |
| H10 | C03 | H11 | H12 | 120.0° | 120.0° |
| H19 | C29 | C30 | H21 | 178.1° | 67.3° |
| H19 | C29 | N28 | H35 | 81.7° | 135.1° |
| H20 | C29 | C30 | H21 | 65.1° | 172.8° |
| H20 | C29 | N28 | H35 | 35.2° | 104.9° |
| H21 | C30 | C45 | H29 | 147.7° | 146.4° |
| H23 | C01 | H24 | H25 | 120.0° | 120.0° |
| H26 | C32 | C43 | H28 | 90.8° | 146.5° |
| H28 | C43 | C45 | H29 | 31.9° | 0.1° |
| H28 | C43 | O44 | H41 | 50.1° | 57.4° |
| H29 | C45 | O46 | H42 | 38.7° | 57.3° |
| H30 | C48 | C49 | H31 | 0.2° | 0.1° |
| H31 | C49 | C50 | H32 | 0.3° | 0.0° |
| H38 | O08 | P06 | O1 | 0.0° | 60.0° |
| H39 | O09 | P06 | O1 | 0.0° | 180.0° |
