0OR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O40 | C39 | doub | 1.21Å | 1.22Å | |
| C39 | N41 | sing | 1.35Å | 1.33Å | |
| C39 | C38 | sing | 1.51Å | 1.51Å | |
| C38 | C37 | sing | 1.53Å | 1.52Å | |
| C37 | N36 | sing | 1.47Å | 1.46Å | |
| O35 | C34 | doub | 1.21Å | 1.23Å | |
| N36 | C34 | sing | 1.35Å | 1.34Å | |
| C34 | C32 | sing | 1.51Å | 1.50Å | |
| C31 | C29 | sing | 1.53Å | 1.53Å | |
| C32 | C29 | sing | 1.53Å | 1.55Å | |
| C32 | O33 | sing | 1.43Å | 1.44Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| O21 | P20 | doub | 1.48Å | 1.51Å | |
| O23 | P20 | sing | 1.61Å | 1.61Å | |
| O23 | P24 | sing | 1.61Å | 1.61Å | |
| O27 | C28 | sing | 1.43Å | 1.43Å | |
| O27 | P24 | sing | 1.61Å | 1.61Å | |
| P20 | O19 | sing | 1.61Å | 1.51Å | |
| P20 | O22 | sing | 1.61Å | 1.51Å | |
| P24 | O25 | doub | 1.48Å | 1.51Å | |
| P24 | O26 | sing | 1.61Å | 1.51Å | |
| O19 | H1 | sing | 0.97Å | 0.95Å | |
| O22 | H2 | sing | 0.97Å | 0.95Å | |
| O26 | H3 | sing | 0.97Å | 0.95Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C30 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| C31 | H9 | sing | 1.09Å | 1.10Å | |
| C31 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| O33 | H13 | sing | 0.97Å | 0.95Å | |
| N36 | H14 | sing | 0.97Å | 1.00Å | |
| C37 | H15 | sing | 1.09Å | 1.10Å | |
| C37 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å | |
| C38 | H18 | sing | 1.09Å | 1.10Å | |
| N41 | H19 | sing | 0.97Å | 1.00Å | |
| N41 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O40 | C39 | N41 | 121.9° | 120.0° |
| O40 | C39 | C38 | 118.9° | 120.0° |
| N41 | C39 | C38 | 119.2° | 120.0° |
| C39 | N41 | H19 | 120.0° | 120.0° |
| C39 | N41 | H20 | 120.0° | 120.0° |
| C39 | C38 | C37 | 111.8° | 109.5° |
| C39 | C38 | H17 | 108.9° | 109.5° |
| C39 | C38 | H18 | 108.9° | 109.5° |
| C38 | C37 | N36 | 110.9° | 109.4° |
| C38 | C37 | H15 | 109.1° | 109.5° |
| C38 | C37 | H16 | 109.1° | 109.5° |
| C37 | C38 | H17 | 108.9° | 109.5° |
| C37 | C38 | H18 | 108.9° | 109.5° |
| C37 | N36 | C34 | 134.1° | 120.0° |
| C37 | N36 | H14 | 113.0° | 120.0° |
| N36 | C37 | H15 | 109.1° | 109.5° |
| N36 | C37 | H16 | 109.1° | 109.5° |
| O35 | C34 | N36 | 126.3° | 120.0° |
| O35 | C34 | C32 | 119.4° | 120.0° |
| N36 | C34 | C32 | 114.3° | 120.0° |
| C34 | N36 | H14 | 112.9° | 120.0° |
| C34 | C32 | C29 | 113.2° | 109.5° |
| C34 | C32 | O33 | 107.8° | 109.5° |
| C34 | C32 | H12 | 107.0° | 109.4° |
| C31 | C29 | C32 | 114.3° | 109.5° |
| C31 | C29 | C30 | 107.5° | 109.5° |
| C31 | C29 | C28 | 109.1° | 109.5° |
| C29 | C31 | H9 | 109.5° | 109.4° |
| C29 | C31 | H10 | 109.5° | 109.5° |
| C29 | C31 | H11 | 109.5° | 109.4° |
| C29 | C32 | O33 | 114.3° | 109.5° |
| C32 | C29 | C30 | 109.9° | 109.5° |
| C32 | C29 | C28 | 109.2° | 109.4° |
| C29 | C32 | H12 | 106.4° | 109.5° |
| O33 | C32 | H12 | 107.7° | 109.4° |
| C32 | O33 | H13 | 109.5° | 114.0° |
| C30 | C29 | C28 | 106.5° | 109.5° |
| C29 | C30 | H6 | 109.5° | 109.5° |
| C29 | C30 | H7 | 109.4° | 109.5° |
| C29 | C30 | H8 | 109.5° | 109.5° |
| C29 | C28 | O27 | 111.5° | 109.5° |
| C29 | C28 | H4 | 109.0° | 109.5° |
| C29 | C28 | H5 | 109.0° | 109.5° |
| O21 | P20 | O23 | 101.6° | 109.5° |
| O21 | P20 | O19 | 113.9° | 109.5° |
| O21 | P20 | O22 | 115.4° | 109.5° |
| P20 | O23 | P24 | 121.0° | 134.0° |
| O23 | P20 | O19 | 104.5° | 109.5° |
| O23 | P20 | O22 | 105.3° | 109.4° |
| O23 | P24 | O27 | 101.9° | 109.5° |
| O23 | P24 | O25 | 108.0° | 109.5° |
| O23 | P24 | O26 | 108.2° | 109.5° |
| C28 | O27 | P24 | 121.4° | 123.0° |
| O27 | C28 | H4 | 109.0° | 109.5° |
| O27 | C28 | H5 | 109.0° | 109.4° |
| O27 | P24 | O25 | 107.3° | 109.5° |
| O27 | P24 | O26 | 109.5° | 109.5° |
| O19 | P20 | O22 | 114.1° | 109.5° |
| P20 | O19 | H1 | 109.5° | 114.0° |
| P20 | O22 | H2 | 109.5° | 113.9° |
| O25 | P24 | O26 | 120.3° | 109.5° |
| P24 | O26 | H3 | 109.5° | 114.0° |
| H4 | C28 | H5 | 109.4° | 109.5° |
| H6 | C30 | H7 | 109.5° | 109.5° |
| H6 | C30 | H8 | 109.5° | 109.4° |
| H7 | C30 | H8 | 109.5° | 109.5° |
| H9 | C31 | H10 | 109.5° | 109.5° |
| H9 | C31 | H11 | 109.4° | 109.5° |
| H10 | C31 | H11 | 109.5° | 109.5° |
| H15 | C37 | H16 | 109.5° | 109.5° |
| H17 | C38 | H18 | 109.5° | 109.4° |
| H19 | N41 | H20 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O40 | C39 | N41 | C38 | 177.8° | 180.0° |
| O40 | C39 | C38 | C37 | 172.4° | 0.0° |
| O40 | C39 | C38 | H17 | 67.2° | 120.0° |
| O40 | C39 | C38 | H18 | 52.1° | 120.0° |
| O40 | C39 | N41 | H19 | 0.0° | 180.0° |
| O40 | C39 | N41 | H20 | 180.0° | 0.0° |
| N41 | C39 | C38 | C37 | 9.7° | 180.0° |
| N41 | C39 | C38 | H17 | 110.6° | 60.0° |
| N41 | C39 | C38 | H18 | 130.1° | 59.9° |
| C39 | N41 | H19 | H20 | 180.0° | 179.9° |
| C39 | C38 | C37 | H17 | 120.3° | 120.0° |
| C39 | C38 | C37 | H18 | 120.3° | 120.0° |
| C39 | C38 | C37 | N36 | 158.2° | 180.0° |
| C39 | C38 | C37 | H15 | 81.6° | 60.0° |
| C39 | C38 | C37 | H16 | 38.0° | 60.0° |
| C39 | C38 | H17 | H18 | 118.9° | 119.9° |
| C38 | C39 | N41 | H19 | 177.8° | 0.0° |
| C38 | C39 | N41 | H20 | 2.3° | 180.0° |
| C38 | C37 | N36 | H15 | 120.2° | 120.0° |
| C38 | C37 | N36 | H16 | 120.2° | 120.0° |
| C38 | C37 | N36 | C34 | 28.7° | 180.0° |
| C38 | C37 | N36 | H14 | 151.3° | 0.0° |
| C38 | C37 | H15 | H16 | 119.3° | 120.0° |
| C37 | C38 | H17 | H18 | 119.0° | 120.0° |
| C37 | N36 | C34 | O35 | 2.8° | 4.4° |
| C37 | N36 | C34 | H14 | 180.0° | 180.0° |
| C37 | N36 | C34 | C32 | 179.2° | 175.6° |
| N36 | C37 | H15 | H16 | 119.3° | 120.0° |
| N36 | C37 | C38 | H17 | 37.8° | 60.0° |
| N36 | C37 | C38 | H18 | 81.5° | 60.0° |
| O35 | C34 | N36 | C32 | 178.0° | 180.0° |
| O35 | C34 | C32 | C29 | 91.8° | 111.8° |
| O35 | C34 | C32 | O33 | 35.7° | 8.2° |
| O35 | C34 | C32 | H12 | 151.3° | 128.2° |
| O35 | C34 | N36 | H14 | 177.2° | 175.6° |
| N36 | C34 | C32 | C29 | 86.4° | 68.1° |
| N36 | C34 | C32 | O33 | 146.1° | 171.8° |
| N36 | C34 | C32 | H12 | 30.6° | 51.9° |
| C34 | N36 | C37 | H15 | 91.5° | 60.0° |
| C34 | N36 | C37 | H16 | 148.9° | 60.0° |
| C34 | C32 | C29 | C31 | 27.8° | 174.3° |
| C34 | C32 | C29 | O33 | 124.0° | 120.1° |
| C34 | C32 | C29 | H12 | 117.2° | 120.0° |
| C34 | C32 | O33 | H12 | 115.1° | 119.9° |
| C34 | C32 | C29 | C30 | 93.2° | 65.7° |
| C34 | C32 | C29 | C28 | 150.3° | 54.3° |
| C34 | C32 | O33 | H13 | 15.4° | 60.0° |
| C32 | C34 | N36 | H14 | 0.8° | 4.5° |
| C31 | C29 | C32 | C30 | 121.0° | 120.0° |
| C31 | C29 | C32 | C28 | 122.6° | 120.0° |
| C31 | C29 | C32 | O33 | 96.3° | 54.2° |
| C31 | C29 | C30 | C28 | 116.8° | 120.0° |
| C31 | C29 | C28 | O27 | 8.1° | 60.1° |
| C31 | C29 | C28 | H4 | 112.2° | 60.0° |
| C31 | C29 | C28 | H5 | 128.4° | 180.0° |
| C31 | C29 | C30 | H6 | 180.0° | 53.6° |
| C31 | C29 | C30 | H7 | 60.0° | 66.4° |
| C31 | C29 | C30 | H8 | 60.0° | 173.6° |
| C29 | C31 | H9 | H10 | 120.0° | 120.0° |
| C29 | C31 | H9 | H11 | 120.0° | 120.0° |
| C29 | C31 | H10 | H11 | 120.0° | 120.0° |
| C31 | C29 | C32 | H12 | 145.0° | 65.8° |
| C29 | C32 | O33 | H12 | 118.0° | 120.0° |
| C32 | C29 | C30 | C28 | 118.2° | 120.0° |
| C32 | C29 | C28 | O27 | 133.7° | 180.0° |
| C32 | C29 | C28 | H4 | 13.4° | 60.0° |
| C32 | C29 | C28 | H5 | 106.0° | 60.0° |
| C32 | C29 | C30 | H6 | 55.0° | 173.6° |
| C32 | C29 | C30 | H7 | 65.0° | 53.6° |
| C32 | C29 | C30 | H8 | 175.0° | 66.4° |
| C32 | C29 | C31 | H9 | 180.0° | 176.6° |
| C32 | C29 | C31 | H10 | 60.0° | 56.6° |
| C32 | C29 | C31 | H11 | 60.0° | 63.4° |
| C29 | C32 | O33 | H13 | 111.5° | 60.0° |
| O33 | C32 | C29 | C30 | 142.8° | 174.2° |
| O33 | C32 | C29 | C28 | 26.3° | 65.8° |
| C30 | C29 | C28 | O27 | 107.7° | 60.0° |
| C30 | C29 | C28 | H4 | 132.0° | 180.0° |
| C30 | C29 | C28 | H5 | 12.7° | 60.0° |
| C29 | C30 | H6 | H7 | 120.0° | 120.1° |
| C29 | C30 | H6 | H8 | 120.0° | 120.0° |
| C29 | C30 | H7 | H8 | 120.0° | 120.0° |
| C30 | C29 | C31 | H9 | 57.7° | 63.4° |
| C30 | C29 | C31 | H10 | 62.3° | 176.6° |
| C30 | C29 | C31 | H11 | 177.7° | 56.6° |
| C30 | C29 | C32 | H12 | 24.0° | 54.2° |
| C29 | C28 | O27 | H4 | 120.3° | 120.0° |
| C29 | C28 | O27 | H5 | 120.3° | 120.0° |
| C29 | C28 | O27 | P24 | 171.7° | 180.0° |
| C29 | C28 | H4 | H5 | 119.1° | 120.0° |
| C28 | C29 | C30 | H6 | 63.2° | 66.4° |
| C28 | C29 | C30 | H7 | 176.8° | 173.6° |
| C28 | C29 | C30 | H8 | 56.9° | 53.6° |
| C28 | C29 | C31 | H9 | 57.4° | 56.6° |
| C28 | C29 | C31 | H10 | 177.4° | 63.3° |
| C28 | C29 | C31 | H11 | 62.6° | 176.6° |
| C28 | C29 | C32 | H12 | 92.4° | 174.3° |
| O21 | P20 | O23 | O19 | 118.7° | 120.0° |
| O21 | P20 | O23 | O22 | 120.7° | 120.0° |
| O21 | P20 | O23 | P24 | 148.7° | 40.0° |
| O21 | P20 | O19 | O22 | 135.5° | 120.0° |
| O21 | P20 | O19 | H1 | 0.0° | 180.0° |
| O21 | P20 | O22 | H2 | 0.0° | 60.0° |
| P20 | O23 | P24 | O27 | 173.1° | 160.0° |
| O23 | P20 | O19 | O22 | 114.5° | 120.0° |
| P20 | O23 | P24 | O25 | 74.1° | 40.0° |
| P20 | O23 | P24 | O26 | 57.7° | 80.0° |
| O23 | P20 | O19 | H1 | 110.0° | 60.0° |
| O23 | P20 | O22 | H2 | 111.2° | 180.0° |
| O23 | P24 | O27 | C28 | 111.6° | 175.0° |
| O23 | P24 | O27 | O25 | 113.4° | 120.0° |
| O23 | P24 | O27 | O26 | 114.4° | 120.0° |
| P24 | O23 | P20 | O19 | 92.6° | 80.0° |
| P24 | O23 | P20 | O22 | 28.0° | 160.0° |
| O23 | P24 | O25 | O26 | 124.8° | 120.0° |
| O23 | P24 | O26 | H3 | 124.7° | 60.0° |
| C28 | O27 | P24 | O25 | 135.0° | 55.0° |
| C28 | O27 | P24 | O26 | 2.8° | 65.0° |
| O27 | C28 | H4 | H5 | 119.1° | 120.0° |
| O27 | P24 | O25 | O26 | 126.0° | 120.0° |
| O27 | P24 | O26 | H3 | 125.0° | 60.0° |
| P24 | O27 | C28 | H4 | 51.4° | 60.0° |
| P24 | O27 | C28 | H5 | 68.0° | 60.0° |
| O19 | P20 | O22 | H2 | 134.8° | 60.0° |
| O22 | P20 | O19 | H1 | 135.5° | 60.0° |
| O25 | P24 | O26 | H3 | 0.0° | 180.0° |
| H6 | C30 | H7 | H8 | 120.0° | 119.9° |
| H9 | C31 | H10 | H11 | 120.0° | 120.1° |
| H12 | C32 | O33 | H13 | 130.5° | 180.0° |
| H14 | N36 | C37 | H15 | 88.5° | 119.9° |
| H14 | N36 | C37 | H16 | 31.0° | 120.0° |
| H15 | C37 | C38 | H17 | 158.0° | 180.0° |
| H15 | C37 | C38 | H18 | 38.7° | 60.0° |
| H16 | C37 | C38 | H17 | 82.4° | 60.0° |
| H16 | C37 | C38 | H18 | 158.3° | 180.0° |
