43Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N | sing | 1.47Å | 1.46Å | |
| C8 | N | sing | 1.47Å | 1.45Å | |
| O1P | P | doub | 1.48Å | 1.52Å | |
| N | C7 | sing | 1.47Å | 1.45Å | |
| N | C5 | sing | 1.47Å | 1.47Å | |
| O2P | P | sing | 1.61Å | 1.50Å | |
| O4P | P | sing | 1.61Å | 1.57Å | |
| O4P | C4 | sing | 1.43Å | 1.40Å | |
| P | O3P | sing | 1.61Å | 1.59Å | |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| O3P | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| O2 | C2 | sing | 1.45Å | 1.41Å | |
| O2 | C31 | sing | 1.34Å | 1.39Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.45Å | 1.45Å | |
| C32 | C31 | sing | 1.51Å | 1.51Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C31 | O31 | doub | 1.21Å | 1.21Å | |
| O3 | C11 | sing | 1.34Å | 1.33Å | |
| C11 | O11 | doub | 1.21Å | 1.24Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| O2P | H7 | sing | 0.97Å | 0.95Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C33 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | C9 | sing | 1.51Å | 12.00Å | |
| C9 | C10 | sing | 1.53Å | 0.00Å | |
| C9 | H1 | sing | 1.09Å | 0.00Å | |
| C9 | H26 | sing | 1.09Å | 0.00Å | |
| C10 | H27 | sing | 1.09Å | 0.00Å | |
| C10 | H28 | sing | 1.09Å | 0.00Å | |
| C10 | H29 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N | C8 | 108.0° | 109.5° |
| C6 | N | C7 | 110.4° | 109.5° |
| C6 | N | C5 | 112.0° | 109.5° |
| N | C6 | H18 | 109.5° | 109.5° |
| N | C6 | H19 | 109.5° | 109.5° |
| N | C6 | H20 | 109.5° | 109.5° |
| C8 | N | C7 | 111.0° | 109.5° |
| C8 | N | C5 | 111.4° | 109.5° |
| N | C8 | H15 | 109.5° | 109.5° |
| N | C8 | H16 | 109.5° | 109.5° |
| N | C8 | H17 | 109.5° | 109.4° |
| O1P | P | O2P | 112.5° | 109.5° |
| O1P | P | O4P | 109.9° | 109.5° |
| O1P | P | O3P | 107.3° | 109.5° |
| C7 | N | C5 | 104.0° | 109.5° |
| N | C7 | H12 | 109.5° | 109.5° |
| N | C7 | H13 | 109.5° | 109.5° |
| N | C7 | H14 | 109.5° | 109.5° |
| N | C5 | C4 | 122.0° | 109.5° |
| N | C5 | H10 | 106.3° | 109.5° |
| N | C5 | H11 | 106.3° | 109.5° |
| O2P | P | O4P | 108.6° | 109.5° |
| O2P | P | O3P | 113.0° | 109.5° |
| P | O2P | H7 | 109.5° | 114.0° |
| P | O4P | C4 | 114.8° | 123.0° |
| O4P | P | O3P | 105.2° | 109.4° |
| O4P | C4 | C5 | 117.4° | 109.5° |
| O4P | C4 | H8 | 107.4° | 109.5° |
| O4P | C4 | H9 | 107.4° | 109.5° |
| P | O3P | C1 | 119.9° | 123.0° |
| C5 | C4 | H8 | 107.5° | 109.4° |
| C5 | C4 | H9 | 107.5° | 109.5° |
| C4 | C5 | H10 | 106.3° | 109.5° |
| C4 | C5 | H11 | 106.3° | 109.4° |
| O3P | C1 | C2 | 112.8° | 109.5° |
| O3P | C1 | H5 | 108.7° | 109.5° |
| O3P | C1 | H6 | 108.6° | 109.5° |
| C1 | C2 | O2 | 105.1° | 109.5° |
| C1 | C2 | C3 | 110.4° | 109.5° |
| C1 | C2 | H4 | 109.2° | 109.4° |
| C2 | C1 | H5 | 108.6° | 109.4° |
| C2 | C1 | H6 | 108.6° | 109.5° |
| C2 | O2 | C31 | 116.5° | 117.0° |
| O2 | C2 | C3 | 112.2° | 109.5° |
| O2 | C2 | H4 | 110.7° | 109.5° |
| O2 | C31 | C32 | 114.3° | 120.0° |
| O2 | C31 | O31 | 123.3° | 120.0° |
| C2 | C3 | O3 | 111.0° | 109.5° |
| C2 | C3 | H2 | 109.1° | 109.5° |
| C2 | C3 | H3 | 109.1° | 109.4° |
| C3 | C2 | H4 | 109.2° | 109.5° |
| C3 | O3 | C11 | 119.9° | 117.0° |
| O3 | C3 | H2 | 109.1° | 109.5° |
| O3 | C3 | H3 | 109.1° | 109.5° |
| C31 | C32 | C33 | 116.6° | 109.5° |
| C32 | C31 | O31 | 122.3° | 120.0° |
| C31 | C32 | H21 | 107.6° | 109.5° |
| C31 | C32 | H22 | 107.7° | 109.4° |
| C33 | C32 | H21 | 107.7° | 109.4° |
| C33 | C32 | H22 | 107.7° | 109.4° |
| C32 | C33 | H23 | 109.5° | 109.5° |
| C32 | C33 | H24 | 109.4° | 109.5° |
| C32 | C33 | H25 | 109.4° | 109.5° |
| O3 | C11 | O11 | 121.1° | 120.1° |
| O3 | C11 | C9 | 111.4° | 120.0° |
| O11 | C11 | C9 | 62.7° | 120.0° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H14 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.4° | 109.4° |
| H15 | C8 | H16 | 109.4° | 109.5° |
| H15 | C8 | H17 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H18 | C6 | H19 | 109.5° | 109.5° |
| H18 | C6 | H20 | 109.4° | 109.4° |
| H19 | C6 | H20 | 109.5° | 109.5° |
| H21 | C32 | H22 | 109.5° | 109.5° |
| H23 | C33 | H24 | 109.5° | 109.5° |
| H23 | C33 | H25 | 109.5° | 109.5° |
| H24 | C33 | H25 | 109.5° | 109.4° |
| C11 | C9 | C10 | 90.0° | 109.5° |
| C11 | C9 | H1 | 90.0° | 109.5° |
| C11 | C9 | H26 | 90.0° | 109.4° |
| C10 | C9 | H1 | 90.0° | 109.5° |
| C10 | C9 | H26 | 90.0° | 109.4° |
| C9 | C10 | H27 | 90.0° | 109.5° |
| C9 | C10 | H28 | 90.0° | 109.5° |
| C9 | C10 | H29 | 90.0° | 109.4° |
| H1 | C9 | H26 | 90.0° | 109.5° |
| H27 | C10 | H28 | 90.0° | 109.5° |
| H27 | C10 | H29 | 90.0° | 109.4° |
| H28 | C10 | H29 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N | C8 | C7 | 121.2° | 120.0° |
| C6 | N | C8 | C5 | 123.4° | 120.0° |
| C6 | N | C7 | C5 | 120.3° | 120.0° |
| C6 | N | C5 | C4 | 39.5° | 65.6° |
| C6 | N | C5 | H10 | 82.2° | 174.4° |
| C6 | N | C5 | H11 | 161.3° | 54.4° |
| C6 | N | C7 | H12 | 180.0° | 180.0° |
| C6 | N | C7 | H13 | 60.0° | 60.0° |
| C6 | N | C7 | H14 | 60.0° | 60.0° |
| C6 | N | C8 | H15 | 180.0° | 180.0° |
| C6 | N | C8 | H16 | 60.0° | 60.0° |
| C6 | N | C8 | H17 | 60.0° | 60.0° |
| N | C6 | H18 | H19 | 120.0° | 120.0° |
| N | C6 | H18 | H20 | 120.0° | 120.0° |
| N | C6 | H19 | H20 | 120.0° | 120.0° |
| C8 | N | C7 | C5 | 120.0° | 120.0° |
| C8 | N | C5 | C4 | 81.6° | 174.4° |
| C8 | N | C5 | H10 | 156.7° | 54.4° |
| C8 | N | C5 | H11 | 40.1° | 65.6° |
| C8 | N | C7 | H12 | 60.2° | 60.0° |
| C8 | N | C7 | H13 | 179.8° | 60.0° |
| C8 | N | C7 | H14 | 59.8° | 180.0° |
| N | C8 | H15 | H16 | 120.0° | 120.0° |
| N | C8 | H15 | H17 | 120.0° | 119.9° |
| N | C8 | H16 | H17 | 120.0° | 120.0° |
| C8 | N | C6 | H18 | 180.0° | 49.0° |
| C8 | N | C6 | H19 | 60.0° | 71.0° |
| C8 | N | C6 | H20 | 60.0° | 168.9° |
| O1P | P | O2P | O4P | 121.9° | 120.0° |
| O1P | P | O2P | O3P | 121.8° | 120.0° |
| O1P | P | O4P | O3P | 115.3° | 120.0° |
| O1P | P | O4P | C4 | 62.7° | 55.1° |
| O1P | P | O3P | C1 | 170.2° | 55.0° |
| O1P | P | O2P | H7 | 0.0° | 180.0° |
| C7 | N | C5 | C4 | 158.7° | 54.5° |
| C7 | N | C5 | H10 | 37.0° | 65.6° |
| C7 | N | C5 | H11 | 79.6° | 174.4° |
| N | C7 | H12 | H13 | 120.0° | 120.0° |
| N | C7 | H12 | H14 | 120.0° | 120.0° |
| N | C7 | H13 | H14 | 120.0° | 120.0° |
| C7 | N | C8 | H15 | 58.8° | 60.0° |
| C7 | N | C8 | H16 | 61.2° | 180.0° |
| C7 | N | C8 | H17 | 178.8° | 60.0° |
| C7 | N | C6 | H18 | 58.4° | 71.0° |
| C7 | N | C6 | H19 | 178.4° | 169.0° |
| C7 | N | C6 | H20 | 61.5° | 48.9° |
| N | C5 | C4 | O4P | 85.7° | 66.4° |
| N | C5 | C4 | H10 | 121.7° | 120.0° |
| N | C5 | C4 | H11 | 121.7° | 120.0° |
| N | C5 | C4 | H8 | 153.2° | 53.5° |
| N | C5 | C4 | H9 | 35.5° | 173.5° |
| N | C5 | H10 | H11 | 114.4° | 120.0° |
| C5 | N | C7 | H12 | 59.7° | 60.0° |
| C5 | N | C7 | H13 | 60.3° | 180.0° |
| C5 | N | C7 | H14 | 179.7° | 60.0° |
| C5 | N | C8 | H15 | 56.6° | 60.0° |
| C5 | N | C8 | H16 | 176.6° | 60.0° |
| C5 | N | C8 | H17 | 63.4° | 180.0° |
| C5 | N | C6 | H18 | 57.0° | 169.0° |
| C5 | N | C6 | H19 | 63.0° | 49.0° |
| C5 | N | C6 | H20 | 176.9° | 71.1° |
| O2P | P | O4P | O3P | 121.3° | 120.0° |
| O2P | P | O4P | C4 | 173.8° | 65.0° |
| O2P | P | O3P | C1 | 45.5° | 65.0° |
| P | O4P | C4 | C5 | 179.3° | 180.0° |
| O4P | P | O3P | C1 | 72.9° | 175.0° |
| O4P | P | O2P | H7 | 121.9° | 60.0° |
| P | O4P | C4 | H8 | 58.1° | 60.1° |
| P | O4P | C4 | H9 | 59.6° | 60.0° |
| C4 | O4P | P | O3P | 52.5° | 175.1° |
| O4P | C4 | C5 | H8 | 121.1° | 120.0° |
| O4P | C4 | C5 | H9 | 121.1° | 120.1° |
| O4P | C4 | H8 | H9 | 116.4° | 120.0° |
| O4P | C4 | C5 | H10 | 152.6° | 173.5° |
| O4P | C4 | C5 | H11 | 36.1° | 53.6° |
| P | O3P | C1 | C2 | 155.3° | 180.0° |
| P | O3P | C1 | H5 | 34.9° | 60.0° |
| P | O3P | C1 | H6 | 84.2° | 60.0° |
| O3P | P | O2P | H7 | 121.7° | 60.0° |
| C5 | C4 | H8 | H9 | 116.4° | 120.0° |
| C4 | C5 | H10 | H11 | 114.4° | 120.0° |
| O3P | C1 | C2 | H5 | 120.5° | 120.0° |
| O3P | C1 | C2 | H6 | 120.5° | 120.0° |
| O3P | C1 | C2 | O2 | 58.4° | 65.0° |
| O3P | C1 | C2 | C3 | 62.9° | 175.0° |
| O3P | C1 | C2 | H4 | 177.1° | 55.0° |
| O3P | C1 | H5 | H6 | 118.5° | 120.1° |
| C1 | C2 | O2 | C3 | 120.1° | 120.0° |
| C1 | C2 | O2 | H4 | 117.7° | 119.9° |
| C1 | C2 | O2 | C31 | 126.0° | 150.0° |
| C1 | C2 | C3 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | O3 | 167.0° | 175.0° |
| C1 | C2 | C3 | H2 | 72.8° | 65.0° |
| C1 | C2 | C3 | H3 | 46.8° | 55.0° |
| C2 | C1 | H5 | H6 | 118.5° | 120.0° |
| O2 | C2 | C3 | H4 | 123.0° | 120.0° |
| O2 | C2 | C3 | O3 | 50.1° | 65.0° |
| C2 | O2 | C31 | C32 | 178.2° | 180.0° |
| C2 | O2 | C31 | O31 | 0.3° | 0.0° |
| O2 | C2 | C3 | H2 | 170.3° | 55.0° |
| O2 | C2 | C3 | H3 | 70.1° | 175.0° |
| O2 | C2 | C1 | H5 | 62.1° | 55.0° |
| O2 | C2 | C1 | H6 | 178.9° | 175.0° |
| C31 | O2 | C2 | C3 | 114.0° | 90.0° |
| O2 | C31 | C32 | O31 | 178.6° | 180.0° |
| O2 | C31 | C32 | C33 | 179.6° | 180.0° |
| C31 | O2 | C2 | H4 | 8.3° | 30.0° |
| O2 | C31 | C32 | H21 | 59.4° | 60.0° |
| O2 | C31 | C32 | H22 | 58.5° | 60.1° |
| C2 | C3 | O3 | H2 | 120.2° | 120.0° |
| C2 | C3 | O3 | H3 | 120.2° | 119.9° |
| C2 | C3 | O3 | C11 | 94.9° | 180.0° |
| C2 | C3 | H2 | H3 | 119.3° | 120.0° |
| C3 | C2 | C1 | H5 | 176.7° | 65.0° |
| C3 | C2 | C1 | H6 | 57.6° | 55.0° |
| C3 | O3 | C11 | O11 | 18.4° | 0.0° |
| O3 | C3 | H2 | H3 | 119.3° | 120.0° |
| O3 | C3 | C2 | H4 | 72.9° | 55.0° |
| C3 | O3 | C11 | C9 | 51.8° | 179.8° |
| C31 | C32 | C33 | H21 | 121.0° | 120.0° |
| C31 | C32 | C33 | H22 | 121.0° | 119.9° |
| C31 | C32 | H21 | H22 | 116.7° | 120.0° |
| C31 | C32 | C33 | H23 | 180.0° | 180.0° |
| C31 | C32 | C33 | H24 | 60.0° | 60.0° |
| C31 | C32 | C33 | H25 | 60.0° | 60.0° |
| C33 | C32 | C31 | O31 | 1.0° | 0.0° |
| C33 | C32 | H21 | H22 | 116.7° | 120.0° |
| C32 | C33 | H23 | H24 | 120.0° | 120.0° |
| C32 | C33 | H23 | H25 | 120.0° | 120.0° |
| C32 | C33 | H24 | H25 | 120.0° | 120.0° |
| O31 | C31 | C32 | H21 | 122.1° | 119.9° |
| O31 | C31 | C32 | H22 | 120.0° | 120.0° |
| O3 | C11 | O11 | C9 | 99.7° | 179.8° |
| C11 | O3 | C3 | H2 | 25.4° | 60.0° |
| C11 | O3 | C3 | H3 | 144.9° | 60.1° |
| O3 | C11 | C9 | C10 | 90.0° | 179.7° |
| O3 | C11 | C9 | H1 | 90.0° | 60.3° |
| O3 | C11 | C9 | H26 | 90.0° | 59.8° |
| O11 | C11 | C9 | C10 | 90.0° | 0.1° |
| O11 | C11 | C9 | H1 | 90.0° | 120.0° |
| O11 | C11 | C9 | H26 | 90.0° | 120.0° |
| H2 | C3 | C2 | H4 | 47.3° | 175.0° |
| H3 | C3 | C2 | H4 | 166.9° | 65.0° |
| H4 | C2 | C1 | H5 | 56.6° | 175.0° |
| H4 | C2 | C1 | H6 | 62.4° | 65.1° |
| H8 | C4 | C5 | H10 | 31.5° | 66.5° |
| H8 | C4 | C5 | H11 | 85.1° | 173.5° |
| H9 | C4 | C5 | H10 | 86.3° | 53.5° |
| H9 | C4 | C5 | H11 | 157.2° | 66.5° |
| H12 | C7 | H13 | H14 | 120.0° | 120.0° |
| H15 | C8 | H16 | H17 | 120.0° | 120.0° |
| H18 | C6 | H19 | H20 | 120.0° | 120.0° |
| H21 | C32 | C33 | H23 | 59.0° | 60.0° |
| H21 | C32 | C33 | H24 | 179.0° | 180.0° |
| H21 | C32 | C33 | H25 | 61.0° | 60.0° |
| H22 | C32 | C33 | H23 | 58.9° | 60.0° |
| H22 | C32 | C33 | H24 | 61.1° | 60.0° |
| H22 | C32 | C33 | H25 | 179.0° | 180.0° |
| H23 | C33 | H24 | H25 | 120.0° | 120.0° |
| C11 | C9 | C10 | H1 | 90.0° | 120.1° |
| C11 | C9 | C10 | H26 | 90.0° | 119.9° |
| C11 | C9 | H1 | H26 | 90.0° | 120.0° |
| C11 | C9 | C10 | H27 | 90.0° | 180.0° |
| C11 | C9 | C10 | H28 | 90.0° | 59.9° |
| C11 | C9 | C10 | H29 | 90.0° | 60.1° |
| C10 | C9 | H1 | H26 | 90.0° | 120.0° |
| C9 | C10 | H27 | H28 | 90.0° | 120.0° |
| C9 | C10 | H27 | H29 | 90.0° | 119.9° |
| C9 | C10 | H28 | H29 | 90.0° | 120.0° |
| H1 | C9 | C10 | H27 | 90.0° | 59.9° |
| H1 | C9 | C10 | H28 | 90.0° | NaN° |
| H1 | C9 | C10 | H29 | 90.0° | 60.0° |
| H26 | C9 | C10 | H27 | 90.0° | 60.1° |
| H26 | C9 | C10 | H28 | 90.0° | 60.0° |
| H26 | C9 | C10 | H29 | 90.0° | 180.0° |
| H27 | C10 | H28 | H29 | 90.0° | 120.0° |
