A3Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C38 | C37 | sing | 1.53Å | 1.52Å | |
| C38 | C39 | sing | 1.51Å | 1.51Å | |
| C37 | N36 | sing | 1.46Å | 1.45Å | |
| C39 | O40 | doub | 1.21Å | 1.19Å | |
| C39 | N41 | sing | 1.35Å | 1.45Å | |
| N41 | C42 | sing | 1.46Å | 1.44Å | |
| N36 | C34 | sing | 1.35Å | 1.44Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| O35 | C34 | doub | 1.21Å | 1.19Å | |
| C34 | C32 | sing | 1.51Å | 1.53Å | |
| C43 | S44 | sing | 1.81Å | 1.81Å | |
| O33 | C32 | sing | 1.43Å | 1.41Å | |
| C32 | C29 | sing | 1.53Å | 1.56Å | |
| O5 | C1 | doub | 1.22Å | 1.19Å | |
| S44 | C1 | sing | 1.76Å | 1.81Å | |
| C1 | C2 | sing | 1.47Å | 1.52Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | O27 | sing | 1.43Å | 1.39Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| O25 | P24 | doub | 1.48Å | 1.51Å | |
| O26 | P24 | sing | 1.61Å | 1.51Å | |
| O27 | P24 | sing | 1.61Å | 1.64Å | |
| C2 | C3 | doub | 1.33Å | 1.30Å | |
| P24 | O23 | sing | 1.61Å | 1.65Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C42 | H19 | sing | 1.09Å | 1.10Å | |
| C42 | H20 | sing | 1.09Å | 1.10Å | |
| C43 | H21 | sing | 1.09Å | 1.10Å | |
| C43 | H22 | sing | 1.09Å | 1.10Å | |
| N36 | H23 | sing | 0.97Å | 1.00Å | |
| N41 | H24 | sing | 0.97Å | 1.00Å | |
| O23 | H25 | sing | 0.97Å | 0.95Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| O33 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C37 | C38 | C39 | 120.3° | 109.5° |
| C38 | C37 | N36 | 114.4° | 109.5° |
| C38 | C37 | H15 | 108.2° | 109.5° |
| C38 | C37 | H16 | 108.2° | 109.5° |
| C37 | C38 | H17 | 106.7° | 109.5° |
| C37 | C38 | H18 | 106.7° | 109.5° |
| C38 | C39 | O40 | 121.0° | 120.0° |
| C38 | C39 | N41 | 114.5° | 120.0° |
| C39 | C38 | H17 | 106.7° | 109.4° |
| C39 | C38 | H18 | 106.7° | 109.5° |
| C37 | N36 | C34 | 122.9° | 120.0° |
| N36 | C37 | H15 | 108.3° | 109.5° |
| N36 | C37 | H16 | 108.2° | 109.4° |
| C37 | N36 | H23 | 118.5° | 120.0° |
| O40 | C39 | N41 | 124.5° | 120.0° |
| C39 | N41 | C42 | 121.3° | 120.0° |
| C39 | N41 | H24 | 119.4° | 120.0° |
| N41 | C42 | C43 | 106.3° | 109.5° |
| N41 | C42 | H19 | 110.3° | 109.5° |
| N41 | C42 | H20 | 110.3° | 109.5° |
| C42 | N41 | H24 | 119.3° | 120.0° |
| N36 | C34 | O35 | 121.5° | 120.0° |
| N36 | C34 | C32 | 115.1° | 120.0° |
| C34 | N36 | H23 | 118.5° | 120.0° |
| C42 | C43 | S44 | 113.5° | 109.5° |
| C43 | C42 | H19 | 110.3° | 109.5° |
| C43 | C42 | H20 | 110.2° | 109.5° |
| C42 | C43 | H21 | 108.5° | 109.5° |
| C42 | C43 | H22 | 108.5° | 109.5° |
| O35 | C34 | C32 | 123.4° | 120.0° |
| C34 | C32 | O33 | 104.3° | 109.5° |
| C34 | C32 | C29 | 116.6° | 109.4° |
| C34 | C32 | H14 | 107.2° | 109.5° |
| C43 | S44 | C1 | 114.1° | 100.0° |
| S44 | C43 | H21 | 108.4° | 109.5° |
| S44 | C43 | H22 | 108.4° | 109.4° |
| O33 | C32 | C29 | 112.9° | 109.4° |
| O33 | C32 | H14 | 108.7° | 109.5° |
| C32 | O33 | H27 | 109.5° | 114.0° |
| C32 | C29 | C28 | 111.0° | 109.5° |
| C32 | C29 | C30 | 110.1° | 109.4° |
| C32 | C29 | C31 | 108.3° | 109.5° |
| C29 | C32 | H14 | 106.9° | 109.5° |
| O5 | C1 | S44 | 122.4° | 120.0° |
| O5 | C1 | C2 | 122.5° | 120.0° |
| S44 | C1 | C2 | 115.1° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| C29 | C28 | O27 | 108.8° | 109.5° |
| C28 | C29 | C30 | 110.7° | 109.5° |
| C28 | C29 | C31 | 109.9° | 109.5° |
| C29 | C28 | H6 | 109.6° | 109.5° |
| C29 | C28 | H7 | 109.6° | 109.5° |
| C28 | O27 | P24 | 119.7° | 123.0° |
| O27 | C28 | H6 | 109.6° | 109.4° |
| O27 | C28 | H7 | 109.6° | 109.5° |
| C30 | C29 | C31 | 106.7° | 109.4° |
| C29 | C30 | H8 | 109.5° | 109.4° |
| C29 | C30 | H9 | 109.5° | 109.5° |
| C29 | C30 | H10 | 109.5° | 109.4° |
| C29 | C31 | H11 | 109.5° | 109.4° |
| C29 | C31 | H12 | 109.5° | 109.5° |
| C29 | C31 | H13 | 109.5° | 109.5° |
| O25 | P24 | O26 | 110.2° | 109.5° |
| O25 | P24 | O27 | 111.7° | 109.5° |
| O25 | P24 | O23 | 107.1° | 109.5° |
| O26 | P24 | O27 | 108.7° | 109.5° |
| O26 | P24 | O23 | 112.7° | 109.5° |
| P24 | O26 | H26 | 109.5° | 113.9° |
| O27 | P24 | O23 | 106.3° | 109.5° |
| C2 | C3 | C4 | 118.3° | 120.0° |
| C3 | C2 | H1 | 119.6° | 120.0° |
| C2 | C3 | H2 | 120.8° | 120.0° |
| P24 | O23 | H25 | 109.5° | 114.0° |
| C4 | C3 | H2 | 120.9° | 120.1° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.4° | 109.4° |
| H3 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C28 | H7 | 109.5° | 109.5° |
| H8 | C30 | H9 | 109.4° | 109.5° |
| H8 | C30 | H10 | 109.5° | 109.5° |
| H9 | C30 | H10 | 109.4° | 109.5° |
| H11 | C31 | H12 | 109.4° | 109.4° |
| H11 | C31 | H13 | 109.5° | 109.4° |
| H12 | C31 | H13 | 109.5° | 109.5° |
| H15 | C37 | H16 | 109.4° | 109.5° |
| H17 | C38 | H18 | 109.5° | 109.5° |
| H19 | C42 | H20 | 109.5° | 109.4° |
| H21 | C43 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C37 | C38 | C39 | H17 | 121.5° | 119.9° |
| C37 | C38 | C39 | H18 | 121.5° | 120.0° |
| C38 | C37 | N36 | H15 | 120.7° | 120.1° |
| C38 | C37 | N36 | H16 | 120.7° | 120.0° |
| C37 | C38 | C39 | O40 | 30.2° | 0.0° |
| C37 | C38 | C39 | N41 | 151.3° | 180.0° |
| C38 | C37 | N36 | C34 | 105.6° | 180.0° |
| C38 | C37 | H15 | H16 | 117.8° | 120.0° |
| C37 | C38 | H17 | H18 | 115.1° | 120.0° |
| C38 | C37 | N36 | H23 | 74.4° | 0.1° |
| C39 | C38 | C37 | N36 | 71.3° | 180.0° |
| C38 | C39 | O40 | N41 | 178.3° | 179.9° |
| C38 | C39 | N41 | C42 | 178.7° | 180.0° |
| C39 | C38 | C37 | H15 | 49.4° | 60.0° |
| C39 | C38 | C37 | H16 | 168.0° | 60.0° |
| C39 | C38 | H17 | H18 | 115.1° | 120.0° |
| C38 | C39 | N41 | H24 | 1.3° | 0.1° |
| C37 | N36 | C34 | H23 | 180.0° | 179.9° |
| C37 | N36 | C34 | O35 | 1.9° | 4.5° |
| C37 | N36 | C34 | C32 | 177.6° | 175.6° |
| N36 | C37 | H15 | H16 | 117.8° | 119.9° |
| N36 | C37 | C38 | H17 | 50.2° | 60.1° |
| N36 | C37 | C38 | H18 | 167.2° | 59.9° |
| O40 | C39 | N41 | C42 | 2.9° | 0.0° |
| O40 | C39 | C38 | H17 | 151.8° | 120.0° |
| O40 | C39 | C38 | H18 | 91.3° | 120.0° |
| O40 | C39 | N41 | H24 | 177.1° | 180.0° |
| C39 | N41 | C42 | H24 | 180.0° | 179.9° |
| C39 | N41 | C42 | C43 | 70.4° | 180.0° |
| N41 | C39 | C38 | H17 | 29.8° | 60.1° |
| N41 | C39 | C38 | H18 | 87.2° | 60.0° |
| C39 | N41 | C42 | H19 | 170.1° | 59.9° |
| C39 | N41 | C42 | H20 | 49.0° | 60.0° |
| N41 | C42 | C43 | H19 | 119.5° | 120.0° |
| N41 | C42 | C43 | H20 | 119.5° | 120.0° |
| N41 | C42 | C43 | S44 | 159.6° | 180.0° |
| N41 | C42 | H19 | H20 | 121.5° | 120.0° |
| N41 | C42 | C43 | H21 | 79.8° | 60.0° |
| N41 | C42 | C43 | H22 | 39.0° | 60.0° |
| N36 | C34 | O35 | C32 | 179.5° | 180.0° |
| N36 | C34 | C32 | O33 | 77.3° | 171.8° |
| N36 | C34 | C32 | C29 | 157.5° | 68.2° |
| N36 | C34 | C32 | H14 | 37.9° | 51.8° |
| C34 | N36 | C37 | H15 | 15.1° | 59.9° |
| C34 | N36 | C37 | H16 | 133.7° | 60.0° |
| C42 | C43 | S44 | H21 | 120.6° | 120.0° |
| C42 | C43 | S44 | H22 | 120.6° | 120.0° |
| C42 | C43 | S44 | C1 | 65.9° | 180.0° |
| C43 | C42 | H19 | H20 | 121.5° | 120.0° |
| C42 | C43 | H21 | H22 | 118.2° | 120.0° |
| C43 | C42 | N41 | H24 | 109.5° | 0.0° |
| O35 | C34 | C32 | O33 | 102.2° | 8.1° |
| O35 | C34 | C32 | C29 | 22.9° | 111.8° |
| O35 | C34 | C32 | H14 | 142.6° | 128.1° |
| O35 | C34 | N36 | H23 | 178.1° | 175.6° |
| C34 | C32 | O33 | C29 | 127.5° | 119.9° |
| C34 | C32 | O33 | H14 | 114.1° | 120.0° |
| C34 | C32 | C29 | H14 | 119.8° | 120.0° |
| C34 | C32 | C29 | C28 | 50.2° | 54.2° |
| C34 | C32 | C29 | C30 | 72.6° | 65.8° |
| C34 | C32 | C29 | C31 | 170.9° | 174.3° |
| C32 | C34 | N36 | H23 | 2.4° | 4.3° |
| C34 | C32 | O33 | H27 | 180.0° | 60.0° |
| C43 | S44 | C1 | O5 | 12.6° | 0.3° |
| C43 | S44 | C1 | C2 | 167.8° | 180.0° |
| S44 | C43 | C42 | H19 | 40.1° | 60.0° |
| S44 | C43 | C42 | H20 | 80.9° | 60.0° |
| S44 | C43 | H21 | H22 | 118.1° | 120.0° |
| O33 | C32 | C29 | H14 | 119.4° | 120.0° |
| O33 | C32 | C29 | C28 | 70.5° | 65.7° |
| O33 | C32 | C29 | C30 | 166.6° | 174.3° |
| O33 | C32 | C29 | C31 | 50.2° | 54.3° |
| C32 | C29 | C28 | C30 | 122.6° | 120.0° |
| C32 | C29 | C28 | C31 | 119.8° | 120.0° |
| C32 | C29 | C28 | O27 | 159.7° | 180.0° |
| C32 | C29 | C30 | C31 | 117.4° | 120.0° |
| C32 | C29 | C28 | H6 | 80.4° | 60.0° |
| C32 | C29 | C28 | H7 | 39.8° | 60.0° |
| C32 | C29 | C30 | H8 | 180.0° | 173.6° |
| C32 | C29 | C30 | H9 | 60.0° | 53.6° |
| C32 | C29 | C30 | H10 | 60.0° | 66.4° |
| C32 | C29 | C31 | H11 | 180.0° | 56.6° |
| C32 | C29 | C31 | H12 | 60.0° | 63.3° |
| C32 | C29 | C31 | H13 | 60.0° | 176.6° |
| C29 | C32 | O33 | H27 | 52.5° | 60.0° |
| O5 | C1 | S44 | C2 | 179.6° | 179.7° |
| O5 | C1 | C2 | C3 | 18.0° | 0.0° |
| O5 | C1 | C2 | H1 | 162.0° | 179.9° |
| S44 | C1 | C2 | C3 | 162.4° | 179.7° |
| S44 | C1 | C2 | H1 | 17.6° | 0.2° |
| C1 | S44 | C43 | H21 | 173.4° | 60.0° |
| C1 | S44 | C43 | H22 | 54.7° | 60.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.1° | 180.0° |
| C1 | C2 | C3 | H2 | 0.9° | 0.0° |
| C29 | C28 | O27 | H6 | 119.9° | 120.0° |
| C29 | C28 | O27 | H7 | 119.9° | 120.0° |
| C28 | C29 | C30 | C31 | 119.5° | 120.0° |
| C29 | C28 | O27 | P24 | 129.9° | 180.0° |
| C29 | C28 | H6 | H7 | 120.3° | 120.0° |
| C28 | C29 | C30 | H8 | 57.0° | 66.4° |
| C28 | C29 | C30 | H9 | 176.9° | 173.6° |
| C28 | C29 | C30 | H10 | 63.1° | 53.6° |
| C28 | C29 | C31 | H11 | 58.6° | 63.4° |
| C28 | C29 | C31 | H12 | 61.4° | 176.6° |
| C28 | C29 | C31 | H13 | 178.6° | 56.5° |
| C28 | C29 | C32 | H14 | 170.1° | 174.2° |
| O27 | C28 | C29 | C30 | 77.7° | 60.0° |
| O27 | C28 | C29 | C31 | 39.9° | 60.0° |
| C28 | O27 | P24 | O25 | 36.1° | 55.0° |
| C28 | O27 | P24 | O26 | 85.8° | 175.0° |
| C28 | O27 | P24 | O23 | 152.6° | 65.0° |
| O27 | C28 | H6 | H7 | 120.3° | 120.0° |
| C30 | C29 | C28 | H6 | 42.2° | 59.9° |
| C30 | C29 | C28 | H7 | 162.4° | 180.0° |
| C29 | C30 | H8 | H9 | 120.0° | 120.0° |
| C29 | C30 | H8 | H10 | 120.0° | 120.0° |
| C29 | C30 | H9 | H10 | 120.0° | 120.0° |
| C30 | C29 | C31 | H11 | 61.4° | 176.6° |
| C30 | C29 | C31 | H12 | 178.6° | 56.6° |
| C30 | C29 | C31 | H13 | 58.6° | 63.5° |
| C30 | C29 | C32 | H14 | 47.2° | 54.2° |
| C31 | C29 | C28 | H6 | 159.8° | 179.9° |
| C31 | C29 | C28 | H7 | 80.0° | 60.1° |
| C31 | C29 | C30 | H8 | 62.6° | 53.6° |
| C31 | C29 | C30 | H9 | 57.4° | 66.4° |
| C31 | C29 | C30 | H10 | 177.4° | 173.6° |
| C29 | C31 | H11 | H12 | 120.0° | 120.0° |
| C29 | C31 | H11 | H13 | 120.0° | 120.0° |
| C29 | C31 | H12 | H13 | 120.0° | 120.1° |
| C31 | C29 | C32 | H14 | 69.2° | 65.7° |
| O25 | P24 | O26 | O27 | 122.8° | 120.0° |
| O25 | P24 | O26 | O23 | 119.6° | 120.0° |
| O25 | P24 | O27 | O23 | 116.5° | 120.0° |
| O25 | P24 | O23 | H25 | 0.0° | 180.0° |
| O25 | P24 | O26 | H26 | 0.0° | 60.0° |
| O26 | P24 | O27 | O23 | 121.6° | 120.0° |
| O26 | P24 | O23 | H25 | 121.4° | 60.0° |
| P24 | O27 | C28 | H6 | 110.2° | 60.0° |
| P24 | O27 | C28 | H7 | 10.0° | 60.0° |
| O27 | P24 | O23 | H25 | 119.6° | 60.0° |
| O27 | P24 | O26 | H26 | 122.8° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 60.0° | 60.1° |
| C2 | C3 | C4 | H5 | 60.0° | 60.0° |
| O23 | P24 | O26 | H26 | 119.6° | 60.0° |
| C4 | C3 | C2 | H1 | 1.0° | 0.0° |
| C3 | C4 | H3 | H4 | 120.0° | 119.9° |
| C3 | C4 | H3 | H5 | 120.0° | 120.1° |
| C3 | C4 | H4 | H5 | 120.0° | 120.1° |
| H1 | C2 | C3 | H2 | 179.0° | 179.9° |
| H2 | C3 | C4 | H3 | 0.0° | 0.1° |
| H2 | C3 | C4 | H4 | 120.0° | 120.0° |
| H2 | C3 | C4 | H5 | 120.0° | 120.0° |
| H3 | C4 | H4 | H5 | 120.0° | 120.0° |
| H8 | C30 | H9 | H10 | 120.0° | 120.0° |
| H11 | C31 | H12 | H13 | 120.0° | 120.0° |
| H14 | C32 | O33 | H27 | 65.9° | 180.0° |
| H15 | C37 | C38 | H17 | 171.0° | 60.0° |
| H15 | C37 | C38 | H18 | 72.1° | 180.0° |
| H15 | C37 | N36 | H23 | 164.9° | 120.0° |
| H16 | C37 | C38 | H17 | 70.5° | 180.0° |
| H16 | C37 | C38 | H18 | 46.4° | 60.0° |
| H16 | C37 | N36 | H23 | 46.4° | 120.1° |
| H19 | C42 | C43 | H21 | 160.7° | 60.0° |
| H19 | C42 | C43 | H22 | 80.5° | 180.0° |
| H19 | C42 | N41 | H24 | 10.0° | 120.0° |
| H20 | C42 | C43 | H21 | 39.7° | 180.0° |
| H20 | C42 | C43 | H22 | 158.5° | 60.0° |
| H20 | C42 | N41 | H24 | 131.0° | 120.1° |
