1D0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3P | P | doub | 1.48Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| P | O2P | sing | 1.61Å | 1.49Å | |
| P | O4P | sing | 1.61Å | 1.62Å | |
| P | O1P | sing | 1.61Å | 1.52Å | |
| C5M | O4P | sing | 1.43Å | 1.47Å | |
| C5M | C51 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C61 | C51 | doub | 1.38Å | 1.39Å | Aromatic |
| C61 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C51 | C41 | sing | 1.39Å | 1.47Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.46Å | Aromatic |
| C1 | N | sing | 1.40Å | 1.36Å | |
| N1 | C21 | doub | 1.32Å | 1.33Å | Aromatic |
| C41 | C4A | sing | 1.51Å | 1.47Å | |
| C41 | C31 | doub | 1.39Å | 1.49Å | Aromatic |
| C2 | O | sing | 1.36Å | 1.36Å | |
| C4A | N2 | sing | 1.47Å | 1.27Å | |
| N | CB | sing | 1.47Å | 1.46Å | |
| CB | CA | sing | 1.51Å | 1.51Å | |
| C21 | C31 | sing | 1.39Å | 1.46Å | Aromatic |
| C21 | C2A | sing | 1.51Å | 1.52Å | |
| C31 | O3 | sing | 1.36Å | 1.34Å | |
| N2 | CA | doub | 1.28Å | 1.27Å | |
| CA | C | sing | 1.48Å | 1.45Å | |
| C | OXT | doub | 1.21Å | 1.25Å | |
| C | O1 | sing | 1.35Å | 1.25Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| O1P | H7 | sing | 0.97Å | 0.95Å | |
| O2P | H8 | sing | 0.97Å | 0.95Å | |
| C5M | H9 | sing | 1.09Å | 1.10Å | |
| C5M | H10 | sing | 1.09Å | 1.10Å | |
| C61 | H11 | sing | 1.08Å | 1.08Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| C2A | H13 | sing | 1.09Å | 1.10Å | |
| C2A | H14 | sing | 1.09Å | 1.10Å | |
| C2A | H15 | sing | 1.09Å | 1.10Å | |
| C4A | H16 | sing | 1.09Å | 1.10Å | |
| C4A | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| CB | H19 | sing | 1.09Å | 1.10Å | |
| CB | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3P | P | O2P | 111.8° | 109.5° |
| O3P | P | O4P | 105.1° | 109.5° |
| O3P | P | O1P | 110.9° | 109.5° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | C3 | 120.1° | 120.2° |
| C5 | C4 | H1 | 119.9° | 119.9° |
| C4 | C5 | H2 | 119.4° | 120.0° |
| C5 | C6 | C1 | 121.5° | 120.0° |
| C6 | C5 | H2 | 119.4° | 119.9° |
| C5 | C6 | H3 | 119.3° | 119.9° |
| O2P | P | O4P | 107.0° | 109.4° |
| O2P | P | O1P | 114.5° | 109.5° |
| P | O2P | H8 | 109.5° | 114.0° |
| O4P | P | O1P | 107.0° | 109.5° |
| P | O4P | C5M | 122.8° | 123.0° |
| P | O1P | H7 | 109.5° | 114.0° |
| O4P | C5M | C51 | 108.8° | 109.5° |
| O4P | C5M | H9 | 109.6° | 109.5° |
| O4P | C5M | H10 | 109.6° | 109.5° |
| C5M | C51 | C61 | 121.5° | 120.4° |
| C5M | C51 | C41 | 120.3° | 120.4° |
| C51 | C5M | H9 | 109.6° | 109.5° |
| C51 | C5M | H10 | 109.7° | 109.4° |
| C4 | C3 | C2 | 119.5° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | H5 | 120.2° | 120.0° |
| C6 | C1 | C2 | 117.5° | 119.8° |
| C6 | C1 | N | 123.1° | 120.1° |
| C1 | C6 | H3 | 119.2° | 120.1° |
| C51 | C61 | N1 | 123.7° | 120.9° |
| C61 | C51 | C41 | 118.2° | 119.2° |
| C51 | C61 | H11 | 118.1° | 119.6° |
| C61 | N1 | C21 | 123.3° | 121.8° |
| N1 | C61 | H11 | 118.1° | 119.5° |
| C51 | C41 | C4A | 121.3° | 120.8° |
| C51 | C41 | C31 | 116.4° | 118.4° |
| C3 | C2 | C1 | 120.2° | 119.8° |
| C3 | C2 | O | 123.1° | 120.1° |
| C2 | C3 | H5 | 120.3° | 120.0° |
| C2 | C1 | N | 119.4° | 120.1° |
| C1 | C2 | O | 116.7° | 120.1° |
| C1 | N | CB | 115.1° | 120.0° |
| C1 | N | H6 | 108.0° | 120.0° |
| N1 | C21 | C31 | 119.3° | 120.7° |
| N1 | C21 | C2A | 122.0° | 119.7° |
| C4A | C41 | C31 | 122.2° | 120.8° |
| C41 | C4A | N2 | 119.8° | 109.4° |
| C41 | C4A | H16 | 106.8° | 109.5° |
| C41 | C4A | H17 | 106.8° | 109.5° |
| C41 | C31 | C21 | 119.1° | 119.1° |
| C41 | C31 | O3 | 121.1° | 120.5° |
| C2 | O | H4 | 109.5° | 114.0° |
| C4A | N2 | CA | 123.9° | 120.0° |
| N2 | C4A | H16 | 106.8° | 109.4° |
| N2 | C4A | H17 | 106.8° | 109.5° |
| N | CB | CA | 107.6° | 109.5° |
| CB | N | H6 | 108.1° | 120.0° |
| N | CB | H19 | 109.9° | 109.4° |
| N | CB | H20 | 109.9° | 109.4° |
| CB | CA | N2 | 122.2° | 120.0° |
| CB | CA | C | 121.0° | 120.0° |
| CA | CB | H19 | 109.9° | 109.5° |
| CA | CB | H20 | 109.9° | 109.5° |
| C31 | C21 | C2A | 118.7° | 119.7° |
| C21 | C31 | O3 | 119.8° | 120.5° |
| C21 | C2A | H13 | 109.5° | 109.5° |
| C21 | C2A | H14 | 109.5° | 109.5° |
| C21 | C2A | H15 | 109.5° | 109.5° |
| C31 | O3 | H12 | 109.5° | 114.1° |
| N2 | CA | C | 116.5° | 120.0° |
| CA | C | OXT | 118.0° | 120.0° |
| CA | C | O1 | 118.5° | 120.0° |
| OXT | C | O1 | 123.4° | 120.0° |
| C | O1 | H18 | 109.5° | 117.0° |
| H9 | C5M | H10 | 109.5° | 109.5° |
| H13 | C2A | H14 | 109.4° | 109.4° |
| H13 | C2A | H15 | 109.5° | 109.5° |
| H14 | C2A | H15 | 109.4° | 109.5° |
| H16 | C4A | H17 | 109.5° | 109.5° |
| H19 | CB | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3P | P | O2P | O4P | 114.5° | 120.0° |
| O3P | P | O2P | O1P | 127.2° | 120.0° |
| O3P | P | O4P | O1P | 118.0° | 120.0° |
| O3P | P | O4P | C5M | 54.8° | 55.0° |
| O3P | P | O1P | H7 | 0.0° | 60.0° |
| O3P | P | O2P | H8 | 0.0° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.3° |
| C5 | C4 | C3 | C2 | 1.6° | 0.0° |
| C4 | C5 | C6 | H3 | 179.7° | 179.9° |
| C5 | C4 | C3 | H5 | 178.4° | 180.0° |
| C6 | C5 | C4 | C3 | 1.1° | 0.3° |
| C5 | C6 | C1 | H3 | 180.0° | 179.8° |
| C5 | C6 | C1 | C2 | 1.1° | 0.0° |
| C5 | C6 | C1 | N | 177.6° | 180.0° |
| C6 | C5 | C4 | H1 | 178.9° | 179.7° |
| O2P | P | O4P | O1P | 123.1° | 120.0° |
| O2P | P | O4P | C5M | 64.1° | 65.0° |
| O2P | P | O1P | H7 | 127.6° | 60.0° |
| P | O4P | C5M | C51 | 109.6° | 180.0° |
| O4P | P | O1P | H7 | 114.1° | 180.0° |
| O4P | P | O2P | H8 | 114.5° | 60.0° |
| P | O4P | C5M | H9 | 130.5° | 60.0° |
| P | O4P | C5M | H10 | 10.3° | 60.0° |
| O1P | P | O4P | C5M | 172.8° | 175.0° |
| O1P | P | O2P | H8 | 127.2° | 60.0° |
| O4P | C5M | C51 | H9 | 119.9° | 120.0° |
| O4P | C5M | C51 | H10 | 119.9° | 120.0° |
| O4P | C5M | C51 | C61 | 116.3° | 0.1° |
| O4P | C5M | C51 | C41 | 62.9° | 180.0° |
| O4P | C5M | H9 | H10 | 120.3° | 120.0° |
| C5M | C51 | C61 | C41 | 179.2° | 179.9° |
| C5M | C51 | C61 | N1 | 179.2° | 180.0° |
| C5M | C51 | C41 | C4A | 4.4° | 0.0° |
| C5M | C51 | C41 | C31 | 179.5° | 179.9° |
| C51 | C5M | H9 | H10 | 120.3° | 120.0° |
| C5M | C51 | C61 | H11 | 0.8° | 0.1° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.3° |
| C4 | C3 | C2 | O | 178.7° | 180.0° |
| C3 | C4 | C5 | H2 | 178.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C6 | C1 | C2 | N | 178.8° | 180.0° |
| C6 | C1 | C2 | O | 177.5° | 180.0° |
| C6 | C1 | N | CB | 60.5° | 0.0° |
| C1 | C6 | C5 | H2 | 179.7° | 180.0° |
| C6 | C1 | N | H6 | 60.3° | 180.0° |
| C51 | C61 | N1 | H11 | 180.0° | 179.9° |
| C51 | C61 | N1 | C21 | 1.9° | 0.1° |
| C61 | C51 | C41 | C4A | 176.5° | 179.9° |
| C61 | C51 | C41 | C31 | 0.3° | 0.0° |
| C61 | C51 | C5M | H9 | 123.8° | 119.9° |
| C61 | C51 | C5M | H10 | 3.6° | 120.1° |
| N1 | C61 | C51 | C41 | 1.6° | 0.1° |
| C61 | N1 | C21 | C31 | 0.7° | 0.1° |
| C61 | N1 | C21 | C2A | 178.7° | 180.0° |
| C51 | C41 | C4A | C31 | 175.9° | 179.9° |
| C51 | C41 | C4A | N2 | 173.0° | 90.0° |
| C51 | C41 | C31 | C21 | 0.7° | 0.0° |
| C51 | C41 | C31 | O3 | 179.9° | 180.0° |
| C41 | C51 | C5M | H9 | 57.1° | 60.0° |
| C41 | C51 | C5M | H10 | 177.2° | 60.0° |
| C41 | C51 | C61 | H11 | 178.4° | 180.0° |
| C51 | C41 | C4A | H16 | 51.6° | 150.1° |
| C51 | C41 | C4A | H17 | 65.5° | 30.0° |
| C3 | C2 | C1 | O | 178.0° | 179.7° |
| C3 | C2 | C1 | N | 178.3° | 179.7° |
| C2 | C3 | C4 | H1 | 178.4° | 180.0° |
| C3 | C2 | O | H4 | 180.0° | 90.0° |
| C2 | C1 | N | CB | 118.1° | 180.0° |
| C2 | C1 | C6 | H3 | 178.9° | 179.8° |
| C1 | C2 | O | H4 | 2.0° | 90.3° |
| C1 | C2 | C3 | H5 | 179.2° | 179.7° |
| C2 | C1 | N | H6 | 121.0° | 0.0° |
| N | C1 | C2 | O | 3.7° | 0.0° |
| C1 | N | CB | H6 | 120.8° | 180.0° |
| C1 | N | CB | CA | 179.2° | 175.9° |
| N | C1 | C6 | H3 | 2.4° | 0.3° |
| C1 | N | CB | H19 | 59.5° | 64.1° |
| C1 | N | CB | H20 | 61.1° | 55.9° |
| N1 | C21 | C31 | C41 | 0.6° | 0.0° |
| N1 | C21 | C31 | C2A | 179.4° | 179.9° |
| N1 | C21 | C31 | O3 | 179.8° | 179.9° |
| C21 | N1 | C61 | H11 | 178.1° | 180.0° |
| N1 | C21 | C2A | H13 | 0.0° | 90.1° |
| N1 | C21 | C2A | H14 | 120.0° | 150.0° |
| N1 | C21 | C2A | H15 | 120.0° | 30.0° |
| C41 | C4A | N2 | H16 | 121.4° | 120.0° |
| C41 | C4A | N2 | H17 | 121.4° | 120.1° |
| C4A | C41 | C31 | C21 | 175.4° | 179.9° |
| C4A | C41 | C31 | O3 | 3.8° | 0.1° |
| C41 | C4A | N2 | CA | 171.1° | 118.0° |
| C41 | C4A | H16 | H17 | 115.3° | 120.1° |
| C31 | C41 | C4A | N2 | 11.0° | 90.0° |
| C41 | C31 | C21 | O3 | 179.2° | 180.0° |
| C41 | C31 | C21 | C2A | 180.0° | 180.0° |
| C41 | C31 | O3 | H12 | 180.0° | 90.0° |
| C31 | C41 | C4A | H16 | 132.5° | 29.9° |
| C31 | C41 | C4A | H17 | 110.4° | 149.9° |
| O | C2 | C3 | H5 | 1.3° | 0.0° |
| C4A | N2 | CA | CB | 6.0° | 1.3° |
| C4A | N2 | CA | C | 169.0° | 178.7° |
| N2 | C4A | H16 | H17 | 115.4° | 120.0° |
| N | CB | CA | H19 | 119.7° | 120.0° |
| N | CB | CA | H20 | 119.7° | 120.0° |
| N | CB | CA | N2 | 92.4° | 82.2° |
| N | CB | CA | C | 82.4° | 97.8° |
| N | CB | H19 | H20 | 120.9° | 120.0° |
| CB | CA | N2 | C | 175.1° | 180.0° |
| CB | CA | C | OXT | 2.1° | 0.0° |
| CB | CA | C | O1 | 178.3° | 180.0° |
| CA | CB | N | H6 | 60.0° | 4.1° |
| CA | CB | H19 | H20 | 120.9° | 120.1° |
| C21 | C31 | O3 | H12 | 0.8° | 90.0° |
| C31 | C21 | C2A | H13 | 179.4° | 90.0° |
| C31 | C21 | C2A | H14 | 59.4° | 29.9° |
| C31 | C21 | C2A | H15 | 60.6° | 150.0° |
| C2A | C21 | C31 | O3 | 0.8° | 0.0° |
| C21 | C2A | H13 | H14 | 120.0° | 120.0° |
| C21 | C2A | H13 | H15 | 120.0° | 120.1° |
| C21 | C2A | H14 | H15 | 120.0° | 120.1° |
| N2 | CA | C | OXT | 173.0° | 180.0° |
| N2 | CA | C | O1 | 3.1° | 0.0° |
| CA | N2 | C4A | H16 | 49.7° | 2.0° |
| CA | N2 | C4A | H17 | 67.4° | 122.0° |
| N2 | CA | CB | H19 | 147.8° | 37.8° |
| N2 | CA | CB | H20 | 27.3° | 157.8° |
| CA | C | OXT | O1 | 176.0° | 180.0° |
| CA | C | O1 | H18 | 176.0° | 180.0° |
| C | CA | CB | H19 | 37.3° | 142.2° |
| C | CA | CB | H20 | 157.9° | 22.1° |
| OXT | C | O1 | H18 | 0.0° | 0.0° |
| H1 | C4 | C5 | H2 | 1.1° | 0.1° |
| H1 | C4 | C3 | H5 | 1.6° | 0.0° |
| H2 | C5 | C6 | H3 | 0.3° | 0.3° |
| H6 | N | CB | H19 | 179.7° | 115.9° |
| H6 | N | CB | H20 | 59.7° | 124.1° |
| H13 | C2A | H14 | H15 | 119.9° | 119.9° |
