ECJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | P06 | doub | 1.48Å | 1.49Å | |
| O03 | P01 | doub | 1.48Å | 1.52Å | |
| O05 | P06 | sing | 1.61Å | 1.57Å | |
| O05 | P01 | sing | 1.61Å | 1.59Å | |
| O08 | P06 | sing | 1.61Å | 1.50Å | |
| P06 | O09 | sing | 1.61Å | 1.60Å | |
| P01 | O04 | sing | 1.61Å | 1.47Å | |
| P01 | O02 | sing | 1.61Å | 1.51Å | |
| N23 | C22 | sing | 1.38Å | 1.43Å | |
| N20 | C19 | doub | 1.30Å | 1.34Å | Aromatic |
| N20 | C21 | sing | 1.36Å | 1.37Å | Aromatic |
| O09 | C10 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C22 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | N24 | sing | 1.33Å | 1.36Å | Aromatic |
| C19 | N18 | sing | 1.36Å | 1.32Å | Aromatic |
| C21 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| N24 | C25 | doub | 1.32Å | 1.31Å | Aromatic |
| N18 | C28 | sing | 1.37Å | 1.38Å | Aromatic |
| N18 | C17 | sing | 1.46Å | 1.42Å | |
| O36 | P33 | doub | 1.48Å | 1.54Å | |
| C28 | N27 | doub | 1.33Å | 1.37Å | Aromatic |
| C15 | C13 | sing | 1.41Å | 1.45Å | |
| C15 | C17 | sing | 1.52Å | 1.51Å | |
| C15 | O16 | doub | 1.21Å | 1.39Å | |
| C11 | C13 | doub | 1.34Å | 1.49Å | |
| C11 | O12 | sing | 1.34Å | 1.44Å | |
| C13 | O14 | sing | 1.36Å | 1.40Å | |
| C25 | N27 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | O12 | sing | 1.43Å | 1.42Å | |
| P33 | O35 | sing | 1.61Å | 1.47Å | |
| P33 | O32 | sing | 1.61Å | 1.63Å | |
| P33 | O34 | sing | 1.61Å | 1.52Å | |
| O14 | P29 | sing | 1.61Å | 1.54Å | |
| O31 | P29 | doub | 1.48Å | 1.57Å | |
| O32 | P29 | sing | 1.61Å | 1.65Å | |
| P29 | O30 | sing | 1.61Å | 1.49Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| N23 | H9 | sing | 0.97Å | 1.00Å | |
| N23 | H10 | sing | 0.97Å | 1.00Å | |
| O02 | H11 | sing | 0.97Å | 0.95Å | |
| O04 | H12 | sing | 0.97Å | 0.95Å | |
| O08 | H13 | sing | 0.97Å | 0.95Å | |
| O30 | H15 | sing | 0.97Å | 0.95Å | |
| O34 | H16 | sing | 0.97Å | 0.95Å | |
| O35 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | P06 | O05 | 108.9° | 109.5° |
| O07 | P06 | O08 | 109.2° | 109.5° |
| O07 | P06 | O09 | 107.4° | 109.5° |
| O03 | P01 | O05 | 109.2° | 109.5° |
| O03 | P01 | O04 | 109.4° | 109.5° |
| O03 | P01 | O02 | 110.3° | 109.5° |
| P06 | O05 | P01 | 125.6° | 134.0° |
| O05 | P06 | O08 | 109.9° | 109.5° |
| O05 | P06 | O09 | 112.4° | 109.4° |
| O05 | P01 | O04 | 108.6° | 109.5° |
| O05 | P01 | O02 | 109.7° | 109.5° |
| O08 | P06 | O09 | 109.0° | 109.5° |
| P06 | O08 | H13 | 109.5° | 114.0° |
| P06 | O09 | C10 | 115.6° | 123.0° |
| O04 | P01 | O02 | 109.7° | 109.4° |
| P01 | O04 | H12 | 109.5° | 114.1° |
| P01 | O02 | H11 | 109.5° | 114.0° |
| N23 | C22 | C21 | 121.0° | 120.8° |
| N23 | C22 | N24 | 120.9° | 120.8° |
| C22 | N23 | H9 | 109.5° | 120.0° |
| C22 | N23 | H10 | 109.5° | 120.0° |
| C19 | N20 | C21 | 109.0° | 109.4° |
| N20 | C19 | N18 | 109.5° | 110.0° |
| N20 | C19 | H7 | 125.2° | 125.0° |
| N20 | C21 | C22 | 135.1° | 134.6° |
| N20 | C21 | C28 | 106.2° | 107.1° |
| O09 | C10 | C11 | 113.3° | 109.4° |
| O09 | C10 | H1 | 108.5° | 109.4° |
| O09 | C10 | H2 | 108.5° | 109.5° |
| C10 | C11 | C13 | 108.8° | 123.7° |
| C10 | C11 | O12 | 110.1° | 123.7° |
| C11 | C10 | H1 | 108.5° | 109.5° |
| C11 | C10 | H2 | 108.5° | 109.5° |
| C21 | C22 | N24 | 118.1° | 118.4° |
| C22 | C21 | C28 | 118.7° | 118.2° |
| C22 | N24 | C25 | 121.2° | 121.2° |
| C19 | N18 | C28 | 108.5° | 107.4° |
| C19 | N18 | C17 | 123.7° | 126.2° |
| N18 | C19 | H7 | 125.2° | 125.0° |
| C21 | C28 | N18 | 106.8° | 106.1° |
| C21 | C28 | N27 | 118.5° | 119.1° |
| N24 | C25 | N27 | 122.8° | 122.5° |
| N24 | C25 | H8 | 118.6° | 118.7° |
| C28 | N18 | C17 | 127.8° | 126.3° |
| N18 | C28 | N27 | 134.8° | 134.9° |
| N18 | C17 | C15 | 115.1° | 110.4° |
| N18 | C17 | O12 | 110.1° | 110.7° |
| N18 | C17 | H6 | 108.4° | 110.5° |
| O36 | P33 | O35 | 109.6° | 109.5° |
| O36 | P33 | O32 | 111.1° | 109.5° |
| O36 | P33 | O34 | 109.9° | 109.5° |
| C28 | N27 | C25 | 120.8° | 120.6° |
| C13 | C15 | C17 | 101.7° | 104.8° |
| C13 | C15 | O16 | 111.3° | 127.6° |
| C15 | C13 | C11 | 102.1° | 109.5° |
| C15 | C13 | O14 | 110.8° | 125.3° |
| C17 | C15 | O16 | 112.6° | 127.6° |
| C15 | C17 | O12 | 107.3° | 104.5° |
| C15 | C17 | H6 | 107.3° | 110.4° |
| C13 | C11 | O12 | 104.2° | 112.6° |
| C11 | C13 | O14 | 109.3° | 125.2° |
| C11 | O12 | C17 | 106.9° | 108.7° |
| C13 | O14 | P29 | 118.4° | 114.0° |
| N27 | C25 | H8 | 118.7° | 118.8° |
| O12 | C17 | H6 | 108.4° | 110.3° |
| O35 | P33 | O32 | 108.3° | 109.4° |
| O35 | P33 | O34 | 110.6° | 109.5° |
| P33 | O35 | H17 | 109.5° | 114.0° |
| O32 | P33 | O34 | 107.4° | 109.5° |
| P33 | O32 | P29 | 123.5° | 134.0° |
| P33 | O34 | H16 | 109.5° | 114.0° |
| O14 | P29 | O31 | 111.8° | 109.5° |
| O14 | P29 | O32 | 110.2° | 109.5° |
| O14 | P29 | O30 | 108.5° | 109.5° |
| O31 | P29 | O32 | 110.5° | 109.5° |
| O31 | P29 | O30 | 105.8° | 109.5° |
| O32 | P29 | O30 | 110.0° | 109.5° |
| P29 | O30 | H15 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H9 | N23 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | P06 | O05 | O08 | 119.5° | 120.0° |
| O07 | P06 | O05 | O09 | 118.9° | 120.0° |
| O07 | P06 | O05 | P01 | 175.5° | 40.0° |
| O07 | P06 | O08 | O09 | 117.1° | 120.0° |
| O07 | P06 | O09 | C10 | 51.5° | 55.0° |
| O07 | P06 | O08 | H13 | 0.0° | 180.0° |
| O03 | P01 | O05 | P06 | 172.7° | 45.0° |
| O03 | P01 | O05 | O04 | 119.2° | 120.0° |
| O03 | P01 | O05 | O02 | 120.9° | 120.0° |
| O03 | P01 | O04 | O02 | 121.0° | 120.0° |
| O03 | P01 | O02 | H11 | 0.0° | 60.0° |
| O03 | P01 | O04 | H12 | 0.0° | 180.0° |
| O05 | P06 | O08 | O09 | 123.6° | 120.0° |
| P06 | O05 | P01 | O04 | 53.5° | 75.0° |
| P06 | O05 | P01 | O02 | 66.4° | 165.0° |
| O05 | P06 | O09 | C10 | 171.3° | 175.0° |
| O05 | P06 | O08 | H13 | 119.3° | 60.0° |
| P01 | O05 | P06 | O08 | 65.0° | 80.0° |
| P01 | O05 | P06 | O09 | 56.5° | 160.0° |
| O05 | P01 | O04 | O02 | 119.9° | 120.0° |
| O05 | P01 | O02 | H11 | 120.3° | 180.0° |
| O05 | P01 | O04 | H12 | 119.1° | 60.0° |
| O08 | P06 | O09 | C10 | 66.7° | 65.1° |
| P06 | O09 | C10 | C11 | 172.3° | 180.0° |
| P06 | O09 | C10 | H1 | 67.2° | 60.0° |
| P06 | O09 | C10 | H2 | 51.7° | 60.0° |
| O09 | P06 | O08 | H13 | 117.1° | 59.9° |
| O04 | P01 | O02 | H11 | 120.5° | 60.0° |
| O02 | P01 | O04 | H12 | 121.1° | 60.0° |
| N23 | C22 | C21 | N20 | 0.0° | 0.4° |
| N23 | C22 | C21 | N24 | 180.0° | 180.0° |
| N23 | C22 | C21 | C28 | 179.8° | 179.9° |
| N23 | C22 | N24 | C25 | 179.7° | 180.0° |
| C22 | N23 | H9 | H10 | 120.0° | 179.9° |
| C19 | N20 | C21 | C22 | 179.9° | 179.8° |
| N20 | C19 | N18 | H7 | 180.0° | 179.7° |
| C19 | N20 | C21 | C28 | 0.1° | 0.2° |
| N20 | C19 | N18 | C28 | 0.3° | 0.3° |
| N20 | C19 | N18 | C17 | 179.2° | 179.8° |
| N20 | C21 | C22 | C28 | 179.8° | 179.5° |
| N20 | C21 | C22 | N24 | 180.0° | 179.5° |
| C21 | N20 | C19 | N18 | 0.3° | 0.0° |
| N20 | C21 | C28 | N18 | 0.1° | 0.4° |
| N20 | C21 | C28 | N27 | 180.0° | 179.7° |
| C21 | N20 | C19 | H7 | 179.8° | 179.7° |
| O09 | C10 | C11 | H1 | 120.6° | 120.0° |
| O09 | C10 | C11 | H2 | 120.6° | 120.0° |
| O09 | C10 | C11 | C13 | 153.6° | 115.1° |
| O09 | C10 | C11 | O12 | 39.9° | 65.2° |
| O09 | C10 | H1 | H2 | 118.2° | 120.0° |
| C10 | C11 | C13 | C15 | 76.9° | 180.0° |
| C10 | C11 | C13 | O12 | 117.4° | 179.7° |
| C10 | C11 | C13 | O14 | 165.7° | 0.0° |
| C10 | C11 | O12 | C17 | 92.5° | 179.9° |
| C11 | C10 | H1 | H2 | 118.2° | 120.0° |
| C21 | C22 | N24 | C25 | 0.3° | 0.1° |
| C22 | C21 | C28 | N18 | 179.7° | 180.0° |
| C22 | C21 | C28 | N27 | 0.2° | 0.0° |
| C21 | C22 | N23 | H9 | 180.0° | 0.0° |
| C21 | C22 | N23 | H10 | 60.0° | 180.0° |
| N24 | C22 | C21 | C28 | 0.2° | 0.0° |
| C22 | N24 | C25 | N27 | 0.2° | 0.1° |
| C22 | N24 | C25 | H8 | 179.8° | 180.0° |
| N24 | C22 | N23 | H9 | 0.0° | 180.0° |
| N24 | C22 | N23 | H10 | 120.0° | 0.1° |
| C19 | N18 | C28 | C21 | 0.3° | 0.4° |
| C19 | N18 | C28 | C17 | 178.8° | 180.0° |
| C19 | N18 | C28 | N27 | 179.9° | 179.7° |
| C19 | N18 | C17 | C15 | 92.6° | 95.0° |
| C19 | N18 | C17 | O12 | 28.8° | 20.2° |
| C19 | N18 | C17 | H6 | 147.3° | 142.6° |
| C21 | C28 | N18 | N27 | 179.8° | 180.0° |
| C21 | C28 | N18 | C17 | 179.1° | 179.6° |
| C21 | C28 | N27 | C25 | 0.1° | 0.0° |
| N24 | C25 | N27 | C28 | 0.2° | 0.1° |
| N24 | C25 | N27 | H8 | 180.0° | 179.9° |
| C28 | N18 | C17 | C15 | 88.8° | 85.0° |
| N18 | C28 | N27 | C25 | 179.7° | 179.9° |
| C28 | N18 | C17 | O12 | 149.8° | 159.8° |
| C28 | N18 | C17 | H6 | 31.3° | 37.4° |
| C28 | N18 | C19 | H7 | 179.7° | 179.9° |
| C17 | N18 | C28 | N27 | 1.1° | 0.3° |
| N18 | C17 | C15 | C13 | 149.0° | 118.8° |
| N18 | C17 | C15 | O12 | 122.9° | 119.0° |
| N18 | C17 | C15 | H6 | 120.7° | 122.5° |
| N18 | C17 | C15 | O16 | 91.8° | 61.2° |
| N18 | C17 | O12 | C11 | 126.9° | 118.4° |
| N18 | C17 | O12 | H6 | 118.5° | 122.6° |
| C17 | N18 | C19 | H7 | 0.8° | 0.1° |
| O36 | P33 | O35 | O32 | 121.3° | 120.0° |
| O36 | P33 | O35 | O34 | 121.3° | 120.0° |
| O36 | P33 | O32 | O34 | 120.2° | 120.0° |
| O36 | P33 | O32 | P29 | 76.2° | 45.0° |
| O36 | P33 | O34 | H16 | 0.0° | 60.0° |
| O36 | P33 | O35 | H17 | 0.0° | 180.0° |
| C28 | N27 | C25 | H8 | 179.8° | 180.0° |
| C13 | C15 | C17 | O16 | 119.2° | 180.0° |
| C15 | C13 | C11 | O14 | 117.4° | 180.0° |
| C15 | C13 | C11 | O12 | 40.5° | 0.3° |
| C13 | C15 | C17 | O12 | 26.1° | 0.2° |
| C15 | C13 | O14 | P29 | 155.5° | 88.3° |
| C13 | C15 | C17 | H6 | 90.3° | 118.7° |
| C17 | C15 | C13 | C11 | 39.7° | 0.0° |
| C15 | C17 | O12 | C11 | 1.0° | 0.4° |
| C17 | C15 | C13 | O14 | 76.6° | 180.0° |
| C15 | C17 | O12 | H6 | 115.6° | 118.6° |
| O16 | C15 | C13 | C11 | 159.9° | 180.0° |
| O16 | C15 | C13 | O14 | 43.6° | 0.0° |
| O16 | C15 | C17 | O12 | 145.3° | 179.8° |
| O16 | C15 | C17 | H6 | 29.0° | 61.3° |
| C13 | C11 | O12 | C17 | 24.0° | 0.5° |
| C11 | C13 | O14 | P29 | 92.8° | 91.8° |
| C13 | C11 | C10 | H1 | 33.0° | 124.9° |
| C13 | C11 | C10 | H2 | 85.9° | 4.9° |
| O12 | C11 | C13 | O14 | 76.9° | 179.7° |
| O12 | C11 | C10 | H1 | 80.7° | 54.7° |
| O12 | C11 | C10 | H2 | 160.5° | 174.7° |
| C11 | O12 | C17 | H6 | 114.6° | 119.0° |
| C13 | O14 | P29 | O31 | 49.5° | 55.4° |
| C13 | O14 | P29 | O32 | 73.8° | 175.5° |
| C13 | O14 | P29 | O30 | 165.8° | 64.5° |
| O35 | P33 | O32 | O34 | 119.4° | 120.0° |
| O35 | P33 | O32 | P29 | 163.4° | 75.0° |
| O35 | P33 | O34 | H16 | 121.1° | 60.0° |
| P33 | O32 | P29 | O14 | 13.8° | 165.0° |
| P33 | O32 | P29 | O31 | 137.8° | 45.0° |
| P33 | O32 | P29 | O30 | 105.8° | 75.0° |
| O32 | P33 | O34 | H16 | 121.0° | 180.0° |
| O32 | P33 | O35 | H17 | 121.3° | 60.0° |
| O34 | P33 | O32 | P29 | 44.1° | 165.0° |
| O34 | P33 | O35 | H17 | 121.3° | 60.0° |
| O14 | P29 | O31 | O32 | 123.1° | 120.0° |
| O14 | P29 | O31 | O30 | 117.9° | 120.0° |
| O14 | P29 | O32 | O30 | 119.6° | 120.0° |
| O14 | P29 | O30 | H15 | 120.1° | 60.0° |
| O31 | P29 | O32 | O30 | 116.4° | 120.0° |
| O31 | P29 | O30 | H15 | 0.0° | 180.0° |
| O32 | P29 | O30 | H15 | 119.3° | 60.0° |
