4X2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | P02 | doub | 1.48Å | 1.52Å | |
| P02 | O03 | sing | 1.61Å | 1.50Å | |
| P02 | O01 | sing | 1.61Å | 1.51Å | |
| P02 | C05 | sing | 1.82Å | 1.84Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C06 | O07 | sing | 1.43Å | 1.42Å | |
| O10 | C09 | sing | 1.43Å | 1.43Å | |
| C08 | C11 | sing | 1.53Å | 1.53Å | |
| C08 | O07 | sing | 1.43Å | 1.39Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C11 | N12 | sing | 1.47Å | 1.46Å | |
| N12 | C21 | sing | 1.36Å | 1.32Å | Aromatic |
| N12 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C21 | N20 | doub | 1.30Å | 1.35Å | Aromatic |
| C13 | N14 | sing | 1.34Å | 1.35Å | |
| C13 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| N14 | C15 | doub | 1.30Å | 1.32Å | |
| N20 | C19 | sing | 1.35Å | 1.36Å | Aromatic |
| C19 | C17 | sing | 1.42Å | 1.43Å | |
| C15 | N16 | sing | 1.36Å | 1.34Å | |
| C17 | N16 | sing | 1.35Å | 1.33Å | |
| C17 | O18 | doub | 1.22Å | 1.42Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| O01 | H3 | sing | 0.97Å | 0.95Å | |
| O03 | H4 | sing | 0.97Å | 0.95Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| O10 | H12 | sing | 0.97Å | 0.95Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| N16 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | P02 | O03 | 109.7° | 109.5° |
| O04 | P02 | O01 | 108.9° | 109.4° |
| O04 | P02 | C05 | 110.0° | 109.5° |
| O03 | P02 | O01 | 109.1° | 109.5° |
| O03 | P02 | C05 | 110.1° | 109.5° |
| P02 | O03 | H4 | 109.5° | 114.0° |
| O01 | P02 | C05 | 109.1° | 109.4° |
| P02 | O01 | H3 | 109.5° | 114.0° |
| P02 | C05 | C06 | 113.4° | 109.5° |
| P02 | C05 | H5 | 108.5° | 109.5° |
| P02 | C05 | H6 | 108.5° | 109.4° |
| C05 | C06 | O07 | 108.3° | 109.4° |
| C06 | C05 | H5 | 108.5° | 109.5° |
| C06 | C05 | H6 | 108.5° | 109.4° |
| C05 | C06 | H7 | 109.8° | 109.5° |
| C05 | C06 | H8 | 109.8° | 109.4° |
| C06 | O07 | C08 | 114.4° | 114.0° |
| O07 | C06 | H7 | 109.7° | 109.5° |
| O07 | C06 | H8 | 109.7° | 109.4° |
| O10 | C09 | C08 | 108.1° | 109.5° |
| O10 | C09 | H10 | 109.8° | 109.4° |
| O10 | C09 | H11 | 109.8° | 109.5° |
| C09 | O10 | H12 | 109.5° | 114.0° |
| C11 | C08 | O07 | 110.3° | 109.5° |
| C11 | C08 | C09 | 109.4° | 109.5° |
| C08 | C11 | N12 | 112.8° | 109.5° |
| C11 | C08 | H9 | 108.1° | 109.5° |
| C08 | C11 | H13 | 108.6° | 109.5° |
| C08 | C11 | H14 | 108.6° | 109.5° |
| O07 | C08 | C09 | 110.7° | 109.5° |
| O07 | C08 | H9 | 110.0° | 109.5° |
| C09 | C08 | H9 | 108.2° | 109.5° |
| C08 | C09 | H10 | 109.8° | 109.5° |
| C08 | C09 | H11 | 109.8° | 109.5° |
| C11 | N12 | C21 | 126.0° | 126.3° |
| C11 | N12 | C13 | 125.8° | 126.3° |
| N12 | C11 | H13 | 108.6° | 109.5° |
| N12 | C11 | H14 | 108.7° | 109.5° |
| C21 | N12 | C13 | 108.2° | 107.5° |
| N12 | C21 | N20 | 110.1° | 109.8° |
| N12 | C21 | H2 | 124.9° | 125.1° |
| N12 | C13 | N14 | 134.5° | 134.3° |
| N12 | C13 | C19 | 106.6° | 106.1° |
| C21 | N20 | C19 | 108.2° | 109.3° |
| N20 | C21 | H2 | 124.9° | 125.1° |
| N14 | C13 | C19 | 118.9° | 119.6° |
| C13 | N14 | C15 | 120.7° | 121.2° |
| C13 | C19 | N20 | 106.9° | 107.3° |
| C13 | C19 | C17 | 117.4° | 118.4° |
| N14 | C15 | N16 | 123.2° | 122.2° |
| N14 | C15 | H1 | 118.4° | 118.9° |
| N20 | C19 | C17 | 135.7° | 134.3° |
| C19 | C17 | N16 | 119.8° | 118.2° |
| C19 | C17 | O18 | 120.2° | 120.9° |
| C15 | N16 | C17 | 119.8° | 120.4° |
| N16 | C15 | H1 | 118.4° | 118.9° |
| C15 | N16 | H15 | 120.1° | 119.8° |
| N16 | C17 | O18 | 119.9° | 120.9° |
| C17 | N16 | H15 | 120.1° | 119.8° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H10 | C09 | H11 | 109.4° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | P02 | O03 | O01 | 119.2° | 120.0° |
| O04 | P02 | O03 | C05 | 121.1° | 120.0° |
| O04 | P02 | O01 | C05 | 120.0° | 120.0° |
| O04 | P02 | C05 | C06 | 58.5° | 54.9° |
| O04 | P02 | O01 | H3 | 0.0° | 180.0° |
| O04 | P02 | O03 | H4 | 0.0° | 60.0° |
| O04 | P02 | C05 | H5 | 179.1° | 175.0° |
| O04 | P02 | C05 | H6 | 62.1° | 65.0° |
| O03 | P02 | O01 | C05 | 120.3° | 120.0° |
| O03 | P02 | C05 | C06 | 62.5° | 174.9° |
| O03 | P02 | O01 | H3 | 119.7° | 60.0° |
| O03 | P02 | C05 | H5 | 58.1° | 64.9° |
| O03 | P02 | C05 | H6 | 176.9° | 55.0° |
| O01 | P02 | C05 | C06 | 177.8° | 65.0° |
| O01 | P02 | O03 | H4 | 119.1° | 59.9° |
| O01 | P02 | C05 | H5 | 61.6° | 55.1° |
| O01 | P02 | C05 | H6 | 57.2° | 175.1° |
| P02 | C05 | C06 | H5 | 120.6° | 120.1° |
| P02 | C05 | C06 | H6 | 120.6° | 119.9° |
| P02 | C05 | C06 | O07 | 156.8° | 180.0° |
| C05 | P02 | O01 | H3 | 120.0° | 60.0° |
| C05 | P02 | O03 | H4 | 121.2° | 179.9° |
| P02 | C05 | H5 | H6 | 118.2° | 120.0° |
| P02 | C05 | C06 | H7 | 83.4° | 59.9° |
| P02 | C05 | C06 | H8 | 36.9° | 60.1° |
| C05 | C06 | O07 | H7 | 119.8° | 120.1° |
| C05 | C06 | O07 | H8 | 119.8° | 119.9° |
| C05 | C06 | O07 | C08 | 171.5° | 180.0° |
| C06 | C05 | H5 | H6 | 118.2° | 120.0° |
| C05 | C06 | H7 | H8 | 120.6° | 120.0° |
| C06 | O07 | C08 | C11 | 104.8° | 150.0° |
| C06 | O07 | C08 | C09 | 133.9° | 90.0° |
| O07 | C06 | C05 | H5 | 36.2° | 59.9° |
| O07 | C06 | C05 | H6 | 82.7° | 60.1° |
| O07 | C06 | H7 | H8 | 120.5° | 120.0° |
| C06 | O07 | C08 | H9 | 14.4° | 30.0° |
| O10 | C09 | C08 | C11 | 136.2° | 55.0° |
| O10 | C09 | C08 | O07 | 102.0° | 65.0° |
| O10 | C09 | C08 | H10 | 119.8° | 120.0° |
| O10 | C09 | C08 | H11 | 119.8° | 120.0° |
| O10 | C09 | C08 | H9 | 18.6° | 175.0° |
| O10 | C09 | H10 | H11 | 120.6° | 120.0° |
| C11 | C08 | O07 | C09 | 121.3° | 120.0° |
| C11 | C08 | O07 | H9 | 119.2° | 120.0° |
| C11 | C08 | C09 | H9 | 117.6° | 120.0° |
| C08 | C11 | N12 | H13 | 120.5° | 120.0° |
| C08 | C11 | N12 | H14 | 120.5° | 120.0° |
| C08 | C11 | N12 | C21 | 84.1° | 95.0° |
| C08 | C11 | N12 | C13 | 97.0° | 85.3° |
| C11 | C08 | C09 | H10 | 104.0° | 175.0° |
| C11 | C08 | C09 | H11 | 16.4° | 65.0° |
| C08 | C11 | H13 | H14 | 118.5° | 120.0° |
| O07 | C08 | C09 | H9 | 120.6° | 120.0° |
| O07 | C08 | C11 | N12 | 46.9° | 65.0° |
| C08 | O07 | C06 | H7 | 51.7° | 60.0° |
| C08 | O07 | C06 | H8 | 68.7° | 60.0° |
| O07 | C08 | C09 | H10 | 17.8° | 55.0° |
| O07 | C08 | C09 | H11 | 138.2° | 175.0° |
| O07 | C08 | C11 | H13 | 167.4° | 175.0° |
| O07 | C08 | C11 | H14 | 73.6° | 55.0° |
| C09 | C08 | C11 | N12 | 75.2° | 175.0° |
| C08 | C09 | H10 | H11 | 120.6° | 120.0° |
| C08 | C09 | O10 | H12 | 180.0° | 179.9° |
| C09 | C08 | C11 | H13 | 45.3° | 55.0° |
| C09 | C08 | C11 | H14 | 164.3° | 65.0° |
| C11 | N12 | C21 | C13 | 179.1° | 179.7° |
| C11 | N12 | C21 | N20 | 179.5° | 179.7° |
| C11 | N12 | C13 | N14 | 0.9° | 0.3° |
| C11 | N12 | C13 | C19 | 179.5° | 179.7° |
| C11 | N12 | C21 | H2 | 0.5° | 0.2° |
| N12 | C11 | C08 | H9 | 167.2° | 55.0° |
| N12 | C11 | H13 | H14 | 118.5° | 120.0° |
| N12 | C21 | N20 | H2 | 180.0° | 179.9° |
| C21 | N12 | C13 | N14 | 179.9° | 180.0° |
| C21 | N12 | C13 | C19 | 0.4° | 0.0° |
| N12 | C21 | N20 | C19 | 0.2° | 0.0° |
| C21 | N12 | C11 | H13 | 155.3° | 25.0° |
| C21 | N12 | C11 | H14 | 36.4° | 145.0° |
| C13 | N12 | C21 | N20 | 0.4° | 0.0° |
| N12 | C13 | N14 | C19 | 179.6° | 180.0° |
| N12 | C13 | N14 | C15 | 179.7° | 179.9° |
| N12 | C13 | C19 | N20 | 0.2° | 0.0° |
| N12 | C13 | C19 | C17 | 179.8° | 180.0° |
| C13 | N12 | C21 | H2 | 179.6° | 179.9° |
| C13 | N12 | C11 | H13 | 23.6° | 154.7° |
| C13 | N12 | C11 | H14 | 142.6° | 34.7° |
| C21 | N20 | C19 | C13 | 0.0° | 0.0° |
| C21 | N20 | C19 | C17 | 179.9° | 179.9° |
| N14 | C13 | C19 | N20 | 180.0° | 180.0° |
| N14 | C13 | C19 | C17 | 0.1° | 0.1° |
| C13 | N14 | C15 | N16 | 0.0° | 0.1° |
| C13 | N14 | C15 | H1 | 180.0° | 180.0° |
| C19 | C13 | N14 | C15 | 0.1° | 0.0° |
| C13 | C19 | N20 | C17 | 179.9° | 179.9° |
| C13 | C19 | C17 | N16 | 0.0° | 0.1° |
| C13 | C19 | C17 | O18 | 179.9° | 180.0° |
| N14 | C15 | N16 | H1 | 180.0° | 179.9° |
| N14 | C15 | N16 | C17 | 0.0° | 0.0° |
| N14 | C15 | N16 | H15 | 180.0° | 180.0° |
| N20 | C19 | C17 | N16 | 179.9° | 180.0° |
| N20 | C19 | C17 | O18 | 0.0° | 0.1° |
| C19 | N20 | C21 | H2 | 179.8° | 179.9° |
| C19 | C17 | N16 | C15 | 0.0° | 0.1° |
| C19 | C17 | N16 | O18 | 179.9° | 179.9° |
| C19 | C17 | N16 | H15 | 180.0° | 179.9° |
| C15 | N16 | C17 | H15 | 180.0° | 180.0° |
| C15 | N16 | C17 | O18 | 179.9° | 180.0° |
| C17 | N16 | C15 | H1 | 180.0° | 179.9° |
| O18 | C17 | N16 | H15 | 0.1° | 0.0° |
| H1 | C15 | N16 | H15 | 0.0° | 0.1° |
| H5 | C05 | C06 | H7 | 156.0° | 180.0° |
| H5 | C05 | C06 | H8 | 83.6° | 60.0° |
| H6 | C05 | C06 | H7 | 37.1° | 60.0° |
| H6 | C05 | C06 | H8 | 157.5° | 180.0° |
| H9 | C08 | C09 | H10 | 138.4° | 65.0° |
| H9 | C08 | C09 | H11 | 101.2° | 55.0° |
| H9 | C08 | C11 | H13 | 72.3° | 65.0° |
| H9 | C08 | C11 | H14 | 46.7° | 175.0° |
| H10 | C09 | O10 | H12 | 60.2° | 60.0° |
| H11 | C09 | O10 | H12 | 60.2° | 59.9° |
