D7I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | P2 | doub | 1.48Å | 1.51Å | |
| O43 | P4 | doub | 1.48Å | 1.52Å | |
| O41 | P4 | sing | 1.61Å | 1.50Å | |
| P4 | O4 | sing | 1.61Å | 1.60Å | |
| P4 | O42 | sing | 1.61Å | 1.53Å | |
| P2 | O21 | sing | 1.61Å | 1.50Å | |
| P2 | O22 | sing | 1.61Å | 1.50Å | |
| P2 | O2 | sing | 1.61Å | 1.58Å | |
| O4 | C4 | sing | 1.36Å | 1.40Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| O2 | C2 | sing | 1.36Å | 1.42Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | O5 | sing | 1.36Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.44Å | |
| O5 | P5 | sing | 1.61Å | 1.60Å | |
| O22' | P2' | doub | 1.48Å | 1.50Å | |
| O51 | P5 | doub | 1.48Å | 1.51Å | |
| C7 | O1 | sing | 1.43Å | 1.45Å | |
| C7 | C7' | sing | 1.53Å | 1.56Å | |
| O53 | P5 | sing | 1.61Å | 1.52Å | |
| P5 | O52 | sing | 1.61Å | 1.53Å | |
| C7' | O1' | sing | 1.43Å | 1.45Å | |
| O21' | P2' | sing | 1.61Å | 1.53Å | |
| P2' | O2' | sing | 1.61Å | 1.60Å | |
| P2' | O23' | sing | 1.61Å | 1.51Å | |
| O2' | C2' | sing | 1.36Å | 1.42Å | |
| O1' | C1' | sing | 1.36Å | 1.46Å | |
| C2' | C1' | doub | 1.39Å | 1.40Å | Aromatic |
| C2' | C3' | sing | 1.39Å | 1.41Å | Aromatic |
| C1' | C6' | sing | 1.39Å | 1.41Å | Aromatic |
| C3' | C4' | doub | 1.39Å | 1.40Å | Aromatic |
| O43' | P4' | doub | 1.48Å | 1.50Å | |
| O42' | P4' | sing | 1.61Å | 1.52Å | |
| C6' | C5' | doub | 1.39Å | 1.41Å | Aromatic |
| C4' | C5' | sing | 1.39Å | 1.40Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.44Å | |
| P4' | O4' | sing | 1.61Å | 1.62Å | |
| P4' | O41' | sing | 1.61Å | 1.51Å | |
| O52' | P5' | doub | 1.48Å | 1.51Å | |
| C5' | O5' | sing | 1.36Å | 1.40Å | |
| O5' | P5' | sing | 1.61Å | 1.60Å | |
| P5' | O53' | sing | 1.61Å | 1.51Å | |
| P5' | O51' | sing | 1.61Å | 1.50Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C3' | H3' | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7' | H7'2 | sing | 1.09Å | 1.10Å | |
| C7' | H7'1 | sing | 1.09Å | 1.10Å | |
| O21 | H1 | sing | 0.97Å | 0.95Å | |
| O22 | H2 | sing | 0.97Å | 0.95Å | |
| O41 | H4 | sing | 0.97Å | 0.95Å | |
| O42 | H5 | sing | 0.97Å | 0.95Å | |
| O52 | H7 | sing | 0.97Å | 0.95Å | |
| O53 | H8 | sing | 0.97Å | 0.95Å | |
| O21' | H9 | sing | 0.97Å | 0.95Å | |
| O23' | H10 | sing | 0.97Å | 0.95Å | |
| O41' | H11 | sing | 0.97Å | 0.95Å | |
| O42' | H12 | sing | 0.97Å | 0.95Å | |
| O51' | H13 | sing | 0.97Å | 0.95Å | |
| O53' | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | P2 | O21 | 108.9° | 109.5° |
| O23 | P2 | O22 | 109.6° | 109.5° |
| O23 | P2 | O2 | 110.2° | 109.5° |
| O43 | P4 | O41 | 109.6° | 109.4° |
| O43 | P4 | O4 | 109.8° | 109.5° |
| O43 | P4 | O42 | 108.5° | 109.5° |
| O41 | P4 | O4 | 109.7° | 109.5° |
| O41 | P4 | O42 | 109.4° | 109.5° |
| P4 | O41 | H4 | 109.5° | 113.9° |
| O4 | P4 | O42 | 109.8° | 109.5° |
| P4 | O4 | C4 | 117.0° | 114.0° |
| P4 | O42 | H5 | 109.5° | 114.0° |
| O21 | P2 | O22 | 109.3° | 109.5° |
| O21 | P2 | O2 | 108.5° | 109.5° |
| P2 | O21 | H1 | 109.5° | 114.0° |
| O22 | P2 | O2 | 110.3° | 109.5° |
| P2 | O22 | H2 | 109.5° | 114.0° |
| P2 | O2 | C2 | 120.9° | 114.0° |
| O4 | C4 | C3 | 120.3° | 120.0° |
| O4 | C4 | C5 | 119.8° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C3 | C2 | O2 | 119.5° | 120.0° |
| C3 | C2 | C1 | 119.5° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.1° |
| O2 | C2 | C1 | 121.0° | 120.0° |
| C4 | C5 | O5 | 121.1° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C2 | C1 | C6 | 120.1° | 120.0° |
| C2 | C1 | O1 | 122.4° | 120.0° |
| O5 | C5 | C6 | 118.9° | 120.0° |
| C5 | O5 | P5 | 116.8° | 113.9° |
| C5 | C6 | C1 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C1 | O1 | 117.5° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.1° |
| C1 | O1 | C7 | 112.3° | 117.0° |
| O5 | P5 | O51 | 109.7° | 109.5° |
| O5 | P5 | O53 | 109.5° | 109.5° |
| O5 | P5 | O52 | 109.3° | 109.5° |
| O22' | P2' | O21' | 108.6° | 109.5° |
| O22' | P2' | O2' | 108.8° | 109.5° |
| O22' | P2' | O23' | 109.5° | 109.5° |
| O51 | P5 | O53 | 109.4° | 109.5° |
| O51 | P5 | O52 | 109.6° | 109.4° |
| O1 | C7 | C7' | 110.9° | 109.5° |
| O1 | C7 | H71 | 109.1° | 109.4° |
| O1 | C7 | H72 | 109.1° | 109.4° |
| C7 | C7' | O1' | 114.4° | 109.4° |
| C7' | C7 | H71 | 109.1° | 109.5° |
| C7' | C7 | H72 | 109.1° | 109.5° |
| C7 | C7' | H7'2 | 108.2° | 109.5° |
| C7 | C7' | H7'1 | 108.2° | 109.5° |
| O53 | P5 | O52 | 109.4° | 109.4° |
| P5 | O53 | H8 | 109.5° | 114.0° |
| P5 | O52 | H7 | 109.5° | 114.0° |
| C7' | O1' | C1' | 118.2° | 117.0° |
| O1' | C7' | H7'2 | 108.2° | 109.5° |
| O1' | C7' | H7'1 | 108.2° | 109.5° |
| O21' | P2' | O2' | 110.2° | 109.5° |
| O21' | P2' | O23' | 110.3° | 109.5° |
| P2' | O21' | H9 | 109.5° | 114.0° |
| O2' | P2' | O23' | 109.4° | 109.5° |
| P2' | O2' | C2' | 119.9° | 114.0° |
| P2' | O23' | H10 | 109.5° | 114.0° |
| O2' | C2' | C1' | 121.5° | 120.0° |
| O2' | C2' | C3' | 118.7° | 120.0° |
| O1' | C1' | C2' | 121.4° | 120.0° |
| O1' | C1' | C6' | 118.7° | 120.0° |
| C1' | C2' | C3' | 119.7° | 120.0° |
| C2' | C1' | C6' | 119.9° | 120.0° |
| C2' | C3' | C4' | 120.4° | 120.0° |
| C2' | C3' | H3' | 119.8° | 120.1° |
| C1' | C6' | C5' | 120.3° | 120.0° |
| C1' | C6' | H6' | 119.8° | 120.0° |
| C3' | C4' | C5' | 119.9° | 120.0° |
| C3' | C4' | O4' | 119.5° | 120.0° |
| C4' | C3' | H3' | 119.8° | 119.9° |
| O43' | P4' | O42' | 109.2° | 109.5° |
| O43' | P4' | O4' | 109.4° | 109.4° |
| O43' | P4' | O41' | 109.8° | 109.5° |
| O42' | P4' | O4' | 109.4° | 109.5° |
| O42' | P4' | O41' | 109.4° | 109.5° |
| P4' | O42' | H12 | 109.5° | 114.0° |
| C6' | C5' | C4' | 119.8° | 120.0° |
| C6' | C5' | O5' | 119.6° | 120.0° |
| C5' | C6' | H6' | 119.8° | 120.1° |
| C5' | C4' | O4' | 120.5° | 120.0° |
| C4' | C5' | O5' | 120.6° | 120.0° |
| C4' | O4' | P4' | 117.4° | 114.0° |
| O4' | P4' | O41' | 109.6° | 109.5° |
| P4' | O41' | H11 | 109.5° | 114.0° |
| O52' | P5' | O5' | 109.6° | 109.5° |
| O52' | P5' | O53' | 109.5° | 109.5° |
| O52' | P5' | O51' | 109.8° | 109.4° |
| C5' | O5' | P5' | 118.9° | 114.0° |
| O5' | P5' | O53' | 108.9° | 109.5° |
| O5' | P5' | O51' | 109.7° | 109.4° |
| O53' | P5' | O51' | 109.4° | 109.5° |
| P5' | O53' | H14 | 109.5° | 114.0° |
| P5' | O51' | H13 | 109.5° | 114.0° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H7'2 | C7' | H7'1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | P2 | O21 | O22 | 119.8° | 120.0° |
| O23 | P2 | O21 | O2 | 119.9° | 120.0° |
| O23 | P2 | O22 | O2 | 121.5° | 120.0° |
| O23 | P2 | O2 | C2 | 91.9° | 56.1° |
| O23 | P2 | O21 | H1 | 0.0° | 175.0° |
| O23 | P2 | O22 | H2 | 0.0° | 60.0° |
| O43 | P4 | O41 | O4 | 120.7° | 120.0° |
| O43 | P4 | O41 | O42 | 118.8° | 120.0° |
| O43 | P4 | O4 | O42 | 119.2° | 120.0° |
| O43 | P4 | O4 | C4 | 74.5° | 55.0° |
| O43 | P4 | O41 | H4 | 0.0° | 180.0° |
| O43 | P4 | O42 | H5 | 0.0° | 60.0° |
| O41 | P4 | O4 | O42 | 120.3° | 120.0° |
| O41 | P4 | O4 | C4 | 164.9° | 65.0° |
| O41 | P4 | O42 | H5 | 119.5° | 60.0° |
| P4 | O4 | C4 | C3 | 103.9° | 75.0° |
| P4 | O4 | C4 | C5 | 75.2° | 105.0° |
| O4 | P4 | O41 | H4 | 120.6° | 60.0° |
| O4 | P4 | O42 | H5 | 120.0° | 180.0° |
| O42 | P4 | O4 | C4 | 44.6° | 175.0° |
| O42 | P4 | O41 | H4 | 118.8° | 60.0° |
| O21 | P2 | O22 | O2 | 119.2° | 120.0° |
| O21 | P2 | O2 | C2 | 148.9° | 63.9° |
| O21 | P2 | O22 | H2 | 119.3° | 60.0° |
| O22 | P2 | O2 | C2 | 29.2° | 176.1° |
| O22 | P2 | O21 | H1 | 119.8° | 55.0° |
| P2 | O2 | C2 | C3 | 71.2° | 75.8° |
| P2 | O2 | C2 | C1 | 109.9° | 104.2° |
| O2 | P2 | O21 | H1 | 119.9° | 65.0° |
| O2 | P2 | O22 | H2 | 121.5° | 180.0° |
| O4 | C4 | C3 | C5 | 179.1° | 180.0° |
| O4 | C4 | C3 | C2 | 179.4° | 180.0° |
| O4 | C4 | C5 | O5 | 1.0° | 0.1° |
| O4 | C4 | C5 | C6 | 179.7° | 180.0° |
| O4 | C4 | C3 | H3 | 0.6° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | O2 | 179.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C5 | O5 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C2 | O2 | C1 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C6 | 0.8° | 0.1° |
| C3 | C2 | C1 | O1 | 179.6° | 179.7° |
| O2 | C2 | C1 | C6 | 179.8° | 179.9° |
| O2 | C2 | C1 | O1 | 1.5° | 0.3° |
| O2 | C2 | C3 | H3 | 0.6° | 0.0° |
| C4 | C5 | O5 | C6 | 179.4° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C4 | C5 | O5 | P5 | 109.8° | 105.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.7° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | O1 | 178.8° | 179.8° |
| C2 | C1 | O1 | C7 | 73.8° | 175.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | H6 | 179.5° | 179.7° |
| O5 | C5 | C6 | C1 | 179.6° | 179.9° |
| C5 | O5 | P5 | O51 | 133.9° | 55.0° |
| C5 | O5 | P5 | O53 | 13.8° | 65.0° |
| C5 | O5 | P5 | O52 | 105.9° | 175.0° |
| O5 | C5 | C6 | H6 | 0.4° | 0.2° |
| C5 | C6 | C1 | H6 | 180.0° | 179.7° |
| C5 | C6 | C1 | O1 | 179.3° | 179.8° |
| C6 | C5 | O5 | P5 | 69.6° | 75.0° |
| C6 | C1 | O1 | C7 | 105.0° | 5.2° |
| C1 | O1 | C7 | C7' | 68.6° | 175.2° |
| O1 | C1 | C6 | H6 | 0.7° | 0.1° |
| C1 | O1 | C7 | H71 | 51.6° | 64.8° |
| C1 | O1 | C7 | H72 | 171.2° | 55.2° |
| O5 | P5 | O51 | O53 | 120.1° | 120.0° |
| O5 | P5 | O51 | O52 | 120.0° | 120.0° |
| O5 | P5 | O53 | O52 | 119.7° | 120.0° |
| O5 | P5 | O52 | H7 | 120.3° | 180.0° |
| O5 | P5 | O53 | H8 | 120.3° | 60.0° |
| O22' | P2' | O21' | O2' | 119.0° | 120.0° |
| O22' | P2' | O21' | O23' | 120.0° | 120.0° |
| O22' | P2' | O2' | O23' | 119.6° | 120.0° |
| O22' | P2' | O2' | C2' | 135.7° | 56.1° |
| O22' | P2' | O21' | H9 | 0.0° | 60.0° |
| O22' | P2' | O23' | H10 | 0.0° | 175.0° |
| O51 | P5 | O53 | O52 | 120.0° | 119.9° |
| O51 | P5 | O52 | H7 | 0.0° | 59.9° |
| O51 | P5 | O53 | H8 | 0.0° | 180.0° |
| O1 | C7 | C7' | H71 | 120.2° | 120.0° |
| O1 | C7 | C7' | H72 | 120.2° | 119.9° |
| O1 | C7 | C7' | O1' | 83.7° | 65.9° |
| O1 | C7 | H71 | H72 | 119.4° | 119.9° |
| O1 | C7 | C7' | H7'2 | 37.0° | 54.1° |
| O1 | C7 | C7' | H7'1 | 155.5° | 174.2° |
| C7 | C7' | O1' | H7'2 | 120.7° | 120.0° |
| C7 | C7' | O1' | H7'1 | 120.7° | 120.0° |
| C7 | C7' | O1' | C1' | 47.0° | 176.0° |
| C7' | C7 | H71 | H72 | 119.3° | 120.1° |
| C7 | C7' | H7'2 | H7'1 | 117.8° | 120.0° |
| O53 | P5 | O52 | H7 | 119.9° | 60.0° |
| O52 | P5 | O53 | H8 | 120.0° | 60.0° |
| C7' | O1' | C1' | C2' | 45.1° | 174.7° |
| C7' | O1' | C1' | C6' | 135.4° | 5.0° |
| O1' | C7' | C7 | H71 | 156.1° | 54.1° |
| O1' | C7' | C7 | H72 | 36.5° | 174.2° |
| O1' | C7' | H7'2 | H7'1 | 117.7° | 120.0° |
| O21' | P2' | O2' | O23' | 121.5° | 120.0° |
| O21' | P2' | O2' | C2' | 105.4° | 176.1° |
| O21' | P2' | O23' | H10 | 119.5° | 54.9° |
| P2' | O2' | C2' | C1' | 73.6° | 104.2° |
| P2' | O2' | C2' | C3' | 107.1° | 75.8° |
| O2' | P2' | O21' | H9 | 119.0° | 180.0° |
| O2' | P2' | O23' | H10 | 119.1° | 65.0° |
| O23' | P2' | O2' | C2' | 16.1° | 63.9° |
| O23' | P2' | O21' | H9 | 120.1° | 60.0° |
| O2' | C2' | C1' | O1' | 0.6° | 0.3° |
| O2' | C2' | C1' | C3' | 179.3° | 180.0° |
| O2' | C2' | C1' | C6' | 179.9° | 180.0° |
| O2' | C2' | C3' | C4' | 179.8° | 180.0° |
| O2' | C2' | C3' | H3' | 0.2° | 0.0° |
| O1' | C1' | C2' | C6' | 179.5° | 179.7° |
| O1' | C1' | C2' | C3' | 179.9° | 179.7° |
| O1' | C1' | C6' | C5' | 179.9° | 179.7° |
| O1' | C1' | C6' | H6' | 0.1° | 0.3° |
| C1' | O1' | C7' | H7'2 | 167.8° | 64.1° |
| C1' | O1' | C7' | H7'1 | 73.7° | 56.0° |
| C1' | C2' | C3' | C4' | 0.5° | 0.0° |
| C2' | C1' | C6' | C5' | 0.5° | 0.0° |
| C1' | C2' | C3' | H3' | 179.4° | 180.0° |
| C2' | C1' | C6' | H6' | 179.4° | 180.0° |
| C3' | C2' | C1' | C6' | 0.6° | 0.0° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.4° | 0.0° |
| C2' | C3' | C4' | O4' | 180.0° | 180.0° |
| C1' | C6' | C5' | H6' | 180.0° | 180.0° |
| C1' | C6' | C5' | C4' | 0.4° | 0.0° |
| C1' | C6' | C5' | O5' | 180.0° | 180.0° |
| C3' | C4' | C5' | C6' | 0.3° | 0.0° |
| C3' | C4' | C5' | O4' | 179.6° | 179.9° |
| C3' | C4' | O4' | P4' | 59.2° | 75.1° |
| C3' | C4' | C5' | O5' | 179.9° | 180.0° |
| O43' | P4' | O42' | O4' | 119.7° | 120.0° |
| O43' | P4' | O42' | O41' | 120.2° | 120.0° |
| O43' | P4' | O4' | C4' | 67.4° | 55.0° |
| O43' | P4' | O4' | O41' | 120.4° | 120.0° |
| O43' | P4' | O41' | H11 | 0.0° | 180.0° |
| O43' | P4' | O42' | H12 | 0.0° | 60.0° |
| O42' | P4' | O4' | C4' | 52.2° | 175.0° |
| O42' | P4' | O4' | O41' | 120.0° | 120.0° |
| O42' | P4' | O41' | H11 | 119.8° | 60.0° |
| C6' | C5' | C4' | O5' | 179.6° | 180.0° |
| C6' | C5' | C4' | O4' | 180.0° | 180.0° |
| C6' | C5' | O5' | P5' | 68.7° | 75.0° |
| C5' | C4' | O4' | P4' | 120.4° | 105.0° |
| C4' | C5' | O5' | P5' | 111.8° | 105.0° |
| C5' | C4' | C3' | H3' | 179.6° | 180.0° |
| C4' | C5' | C6' | H6' | 179.6° | 180.0° |
| C4' | O4' | P4' | O41' | 172.2° | 65.0° |
| O4' | C4' | C5' | O5' | 0.5° | 0.1° |
| O4' | C4' | C3' | H3' | 0.1° | 0.1° |
| O4' | P4' | O41' | H11 | 120.2° | 60.0° |
| O4' | P4' | O42' | H12 | 119.7° | 179.9° |
| O41' | P4' | O42' | H12 | 120.2° | 60.0° |
| O52' | P5' | O5' | C5' | 22.7° | 54.9° |
| O52' | P5' | O5' | O53' | 119.8° | 120.0° |
| O52' | P5' | O5' | O51' | 120.6° | 120.0° |
| O52' | P5' | O53' | O51' | 120.3° | 120.0° |
| O52' | P5' | O51' | H13 | 0.0° | 179.9° |
| O52' | P5' | O53' | H14 | 0.0° | 60.0° |
| C5' | O5' | P5' | O53' | 97.0° | 175.0° |
| C5' | O5' | P5' | O51' | 143.3° | 65.0° |
| O5' | C5' | C6' | H6' | 0.0° | 0.0° |
| O5' | P5' | O53' | O51' | 119.9° | 120.0° |
| O5' | P5' | O51' | H13 | 120.5° | 60.0° |
| O5' | P5' | O53' | H14 | 119.8° | 180.0° |
| O53' | P5' | O51' | H13 | 120.1° | 60.1° |
| O51' | P5' | O53' | H14 | 120.3° | 60.0° |
| H71 | C7 | C7' | H7'2 | 83.2° | 174.1° |
| H71 | C7 | C7' | H7'1 | 35.3° | 65.8° |
| H72 | C7 | C7' | H7'2 | 157.2° | 65.8° |
| H72 | C7 | C7' | H7'1 | 84.2° | 54.2° |
